%chk=000046993.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046993

0 1
 O   -4.565100       2.232700      0.1303000    
 N   -1.608400     -0.6391000     -0.2462000    
 N   -4.004700      0.8950000      0.1772000    
 C    1.349000     -0.7485000      0.3198000    
 C    2.886400      0.1453000      -1.486300    
 C    1.684800       1.748600      4.2300001E-02
 C    3.562100      0.3237000      0.9350000    
 C    1.876300     -0.9559000      -1.119800    
 C   0.6778000      0.6428000      0.4046000    
 C    2.549800     -0.7779000       1.295000    
 C    2.197700       1.516800      -1.388700    
 C    4.065600      9.8999999E-02 -0.5004000    
 C    2.870000       1.694200       1.020600    
 C   0.3444000      -1.845800      0.6810000    
 C  -0.8651000      -1.897300     -0.2609000    
 C   -1.805500      -3.029500      0.1503000    
 C   -2.094600     -0.3356000       1.107300    
 C   -2.723300     -0.6800000      -1.203300    
 C   -2.886500      0.9766000       1.118700    
 C   -3.510800      0.6346000      -1.176400    
 H    3.252400     -1.2800000E-02  -2.507000    
 H    1.200300       2.729800      0.1067000    
 H    4.406500      0.2918000       1.632400    
 H    1.068700     -0.9180000      -1.858400    
 H    2.351200      -1.940700      -1.214800    
 H   0.3127000      0.8532000       1.413500    
 H  -9.7800002E-02  0.8219000     -0.3329000    
 H    3.044100      -1.757300       1.259700    
 H    2.204100     -0.6364000       2.327200    
 H    2.903600       2.309600      -1.665200    
 H    1.365800       1.570900      -2.101500    
 H    4.575500     -0.8696000     -0.5713000    
 H    4.803400      0.8671000     -0.7629000    
 H    3.586600       2.490600      0.7848000    
 H    2.520000       1.874300       2.044500    
 H   5.0099999E-02  -1.771900       1.734500    
 H   0.8587000      -2.815900      0.6141000    
 H  -0.5272000      -2.118700      -1.279000    
 H   -2.645300      -3.197600     -0.5272000    
 H   -2.172100      -2.972100       1.178500    
 H   -1.239200      -3.970700      0.1120000    
 H   -1.319200     -0.2518000       1.869000    
 H   -2.789300      -1.099800       1.475000    
 H   -3.447800      -1.474300     -0.9997000    
 H   -2.337500     -0.8327000      -2.218300    
 H   -3.277700       1.147800       2.128700    
 H   -2.222400       1.818400      0.8803000    
 H   -2.874400       1.456000      -1.533400    
 H   -4.359400      0.5571000      -1.866200    
 H   -5.475900       2.035400      0.4076000    


%chk=000046993-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046993

0 1
O -4.711997 2.298506 -0.322975
N -1.829362 -0.776649 -0.114157
N -4.170257 0.893179 -0.141961
C 1.360608 -0.635204 0.366507
C 2.744665 0.320746 -1.563887
C 1.948969 1.856621 0.290475
C 3.775584 0.163639 0.746757
C 1.661903 -0.717245 -1.159706
C 0.875985 0.810267 0.696852
C 2.696960 -0.879960 1.139171
C 2.228663 1.748000 -1.233483
C 4.055466 0.052725 -0.776472
C 3.260925 1.591475 1.075771
C 0.342754 -1.724198 0.817770
C -0.933292 -1.970648 -0.033404
C -1.650766 -3.262575 0.462091
C -2.516310 -0.397191 1.141490
C -2.784992 -0.808770 -1.244904
C -3.192128 0.979700 0.980071
C -3.455590 0.570329 -1.409926
H 2.941796 0.238997 -2.651866
H 1.574394 2.873226 0.525574
H 4.707060 -0.038319 1.312988
H 0.734911 -0.519212 -1.733468
H 2.001755 -1.742120 -1.420613
H 0.674049 0.889712 1.786843
H -0.076828 1.000564 0.169735
H 3.069298 -1.902566 0.918158
H 2.503981 -0.834917 2.231731
H 2.981683 2.503675 -1.536590
H 1.302094 1.959270 -1.804593
H 4.443561 -0.957820 -1.018283
H 4.833899 0.783274 -1.076139
H 4.029176 2.344267 0.805453
H 3.077199 1.686994 2.165342
H 0.053418 -1.524535 1.871997
H 0.880681 -2.696343 0.839614
H -0.607516 -2.157935 -1.076390
H -2.583651 -3.450449 -0.100885
H -1.905303 -3.196703 1.536367
H -0.994611 -4.142092 0.328433
H -1.777127 -0.331980 1.958614
H -3.294708 -1.140684 1.441026
H -3.588369 -1.575781 -1.111057
H -2.234621 -1.053185 -2.172812
H -3.742888 1.248232 1.897825
H -2.423482 1.758359 0.780079
H -2.686529 1.339588 -1.641944
H -4.196673 0.544688 -2.227140
H -5.686033 2.164351 -0.183277


