%chk=000046987.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046987

1 1
 O    2.555000      3.4899998E-02  0.9006000    
 O    2.955300      0.1268000      -1.388000    
 N   -2.941900      7.9999998E-02 -0.1698000    
 N    4.712900      7.8400001E-02  0.1256000    
 C   -1.439600      7.9200000E-02  0.1231000    
 C   -3.496600      -1.332100     -0.3455000    
 C   -3.189300      0.8523000      -1.462500    
 C   -3.670200      0.7338000       1.001200    
 C  -0.8272000       1.275700      0.2911000    
 C  -0.8443000      -1.138000      0.1896000    
 C   -4.985600      -1.254000     -0.6032000    
 C   0.5248000      -1.158900      0.4554000    
 C   0.5421000       1.255000      0.5569000    
 C    1.218100      3.7599999E-02  0.6389000    
 C   -1.528200       2.592200      0.2082000    
 C    1.232500      -2.471000      0.5403000    
 C    3.382000      8.5299999E-02 -0.2377000    
 C    5.800200      0.1228000     -0.8242000    
 H   -3.004900      -1.808100      -1.202700    
 H   -3.329900      -1.903600      0.5757000    
 H   -3.272600      0.1336000      -2.287000    
 H   -4.121800       1.420200      -1.394000    
 H   -2.360500       1.501400      -1.749200    
 H   -3.060000       1.434600       1.569900    
 H   -4.584800       1.221800      0.6517000    
 H   -3.936800     -5.2000001E-02   1.718900    
 H   -1.322500      -2.096800      5.1800001E-02
 H   -5.367100      -2.269100     -0.7664000    
 H   -5.550700     -0.8529000      0.2429000    
 H   -5.249000     -0.6822000      -1.497000    
 H    1.086100       2.185500      0.7017000    
 H   -1.030600       3.201000     -0.5581000    
 H   -2.588700       2.656700     -1.8300001E-02
 H   -1.396900       3.116700       1.163600    
 H    1.877000      -2.508600       1.424900    
 H   0.5310000      -3.308100      0.6239000    
 H    1.842400      -2.630100     -0.3545000    
 H    4.940400      3.8500000E-02   1.114300    
 H    6.416000      0.9964000     -0.5969000    
 H    5.431100      0.1858000      -1.850500    
 H    6.398400     -0.7831000     -0.7000000    


%chk=000046987-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046987

1 1
O 2.623213 0.322415 0.725055
O 3.166890 -0.451242 -1.464000
N -3.073645 0.137258 -0.170901
N 4.810408 0.042407 0.157636
C -1.550322 0.217640 0.100971
C -3.571333 -1.341508 -0.281032
C -3.370198 0.824662 -1.511145
C -3.850637 0.792084 0.975260
C -0.903250 1.472811 0.336301
C -0.803210 -0.983930 0.075528
C -5.076228 -1.519356 -0.517304
C 0.597425 -1.021450 0.264178
C 0.502748 1.420522 0.511260
C 1.239767 0.224916 0.469809
C -1.516495 2.866808 0.469835
C 1.350518 -2.331771 0.254927
C 3.545330 -0.081946 -0.332225
C 5.999683 -0.252824 -0.655218
H -3.009502 -1.787807 -1.116669
H -3.271086 -1.832162 0.659267
H -2.908649 0.227382 -2.311267
H -4.457631 0.891710 -1.658056
H -2.933214 1.828709 -1.515374
H -3.539033 1.833451 1.091453
H -4.925019 0.758174 0.748086
H -3.635158 0.235128 1.899321
H -1.280260 -1.950156 -0.087361
H -5.253967 -2.604074 -0.629245
H -5.699696 -1.184902 0.327117
H -5.435824 -1.045580 -1.445254
H 1.052992 2.350123 0.687437
H -0.747397 3.623151 0.244555
H -2.367043 3.085911 -0.195547
H -1.846751 3.059784 1.508848
H 2.117460 -2.353432 1.049315
H 0.673660 -3.189030 0.405692
H 1.877506 -2.465943 -0.707070
H 4.916720 0.372678 1.118090
H 6.634619 0.644115 -0.762100
H 5.667925 -0.572592 -1.654919
H 6.594280 -1.064535 -0.200552


