%chk=000047031.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047031

1 1
 O    1.638700     -0.2209000      0.5919000    
 O    2.480700      0.3309000      -1.504000    
 N  -0.8034000      -1.518000      0.1294000    
 N    3.902400     -0.2404000      0.2379000    
 C  -0.7035000      8.9999996E-03  0.1623000    
 C   0.5481000      -2.190100      0.3619000    
 C   -1.846900      0.7101000     -4.1499998E-02
 C   -1.317800      -1.946400      -1.242000    
 C   -1.755400      -1.971800       1.232500    
 C   -3.179100      8.2400002E-02 -0.2929000    
 C   0.5236000      0.5400000      0.3936000    
 C   0.3673000      -3.692300      0.3437000    
 C   -1.752800       2.101700     -1.0900000E-02
 C   0.6177000       1.931400      0.4248000    
 C  -0.5205000       2.712200      0.2224000    
 C   -3.747800      0.4482000      -1.675900    
 C   -4.204600      0.4242000      0.8032000    
 C    1.927500       2.604200      0.6731000    
 C    2.671200     -9.4999997E-03 -0.3403000    
 C    5.154600     -0.1050000     -0.4693000    
 H    1.208900      -1.989500     -0.4855000    
 H   0.9129000      -1.970400       1.372500    
 H  -0.5033000      -2.419000      -1.803200    
 H   -2.134500      -2.668300      -1.155300    
 H   -1.584100      -1.095400      -1.865300    
 H   -2.328000      -1.157000       1.662800    
 H   -2.397300      -2.786500      0.8864000    
 H   -1.162600      -2.334800       2.080800    
 H   -3.195300     -0.9995000     -0.3047000    
 H   -2.624800       2.731100     -0.1657000    
 H    1.348700      -4.166100      0.4697000    
 H  -0.2531000      -4.069000       1.162000    
 H  -4.0600002E-02  -4.086500     -0.5907000    
 H  -0.4621000       3.797200      0.2414000    
 H   -4.028800       1.506400      -1.726700    
 H   -4.652600     -0.1349000      -1.882700    
 H   -3.039500      0.2659000      -2.488700    
 H   -3.826300      0.2512000       1.814500    
 H   -5.113000     -0.1758000      0.6765000    
 H   -4.506200       1.477000      0.7523000    
 H    2.515400       2.084300       1.436300    
 H    2.505100       2.698000     -0.2510000    
 H    1.771700       3.618000       1.061300    
 H    3.929700     -0.5142000       1.215300    
 H    5.703900      -1.044600     -0.3738000    
 H    5.726500      0.6980000      2.0000001E-03
 H    4.993000      0.1257000      -1.524800    


%chk=000047031-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047031

1 1
O 1.832903 0.071676 0.718229
O 1.951098 -0.370889 -1.612692
N -0.696796 -1.601781 0.218327
N 3.879789 -0.121383 -0.278262
C -0.662790 -0.052754 0.305627
C 0.598322 -2.333459 0.733185
C -1.875221 0.683519 0.071135
C -0.862106 -2.008665 -1.258427
C -1.825460 -2.118366 1.128113
C -3.227009 0.179825 -0.504150
C 0.536702 0.666154 0.610521
C 0.445975 -3.844751 0.958669
C -1.837648 2.081282 0.312694
C 0.540094 2.066274 0.845127
C -0.681324 2.757525 0.723911
C -3.472509 0.812923 -1.904536
C -4.419096 0.469034 0.449783
C 1.827185 2.790131 1.183048
C 2.544342 -0.143636 -0.529865
C 4.888259 -0.400425 -1.315046
H 1.359518 -2.155890 -0.034837
H 0.891808 -1.825317 1.662528
H -0.012494 -1.570715 -1.805523
H -0.854570 -3.106082 -1.329579
H -1.805265 -1.620587 -1.656898
H -2.722249 -1.506806 1.026231
H -2.050695 -3.159473 0.858679
H -1.470719 -2.060795 2.168035
H -3.219531 -0.910290 -0.668333
H -2.754918 2.657352 0.162043
H 1.456509 -4.225118 1.194769
H -0.198799 -4.106426 1.811775
H 0.105174 -4.396827 0.066172
H -0.713394 3.835157 0.912538
H -3.578366 1.909588 -1.841410
H -4.405598 0.411449 -2.338977
H -2.643110 0.599150 -2.602933
H -4.273107 0.026692 1.453037
H -5.349776 0.054915 0.023250
H -4.576123 1.552051 0.590909
H 2.364622 2.298589 2.012278
H 2.515014 2.815756 0.316809
H 1.618652 3.832704 1.471956
H 4.178045 0.124113 0.667892
H 5.511174 -1.266343 -1.031225
H 5.539101 0.477150 -1.470438
H 4.368089 -0.625032 -2.258538


