%chk=000046618.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046618

1 1
 O   0.9458000      0.6195000      0.7192000    
 O    1.257600      0.6224000      -1.574900    
 N   -3.401400      -1.359800     -3.7500001E-02
 N    3.085100      0.3903000     -0.1572000    
 C    5.570200      -1.005500      0.3007000    
 C    4.931500     -0.9473000      -1.086400    
 C    4.510800     -0.8856000       1.395800    
 C    4.061500      0.2965000      -1.242400    
 C    3.645700      0.3568000       1.197700    
 C   -2.567000     -0.1846000      0.1069000    
 C   -2.576800      -2.669200      0.1086000    
 C   -4.109200      -1.393700      -1.421000    
 C   -4.551400      -1.484900       1.009500    
 C   -3.112100       1.095600      7.7999998E-03
 C   -1.202200     -0.3449000      0.3461000    
 C    1.725100      0.5503000     -0.4389000    
 C  -0.4227000      0.7798000      0.4791000    
 C   -2.292500       2.215400      0.1478000    
 C  -0.9277000       2.055200      0.3868000    
 C   -4.570400       1.293700     -0.2475000    
 H    6.120700      -1.945600      0.4174000    
 H    6.297200     -0.1906000      0.4037000    
 H    5.710500     -0.9570000      -1.856700    
 H    4.315700      -1.843100      -1.235400    
 H    3.873500      -1.778500       1.377100    
 H    4.993100     -0.8513000       2.378800    
 H    4.677700       1.202600      -1.206100    
 H    3.559600      0.2790000      -2.215000    
 H    2.860900      0.3820000       1.958200    
 H    4.248000       1.264700       1.320400    
 H   -3.256200      -3.518300     -2.9600000E-02
 H   -1.824300      -2.708300     -0.6860000    
 H   -2.157700      -2.719800       1.119000    
 H   -5.108600     -0.9614000      -1.373400    
 H   -3.470000     -0.8994000      -2.159300    
 H   -4.232500      -2.443700      -1.708300    
 H   -4.803100      -2.544900       1.121500    
 H   -4.185400      -1.092700       1.963000    
 H   -5.455400     -0.9772000      0.6772000    
 H  -0.6954000      -1.296800      0.4410000    
 H   -2.698100       3.220900      7.3700003E-02
 H  -0.2888000       2.925700      0.4965000    
 H   -4.885000      0.9820000      -1.241800    
 H   -5.207400      0.9318000      0.5559000    
 H   -4.782300       2.373300     -0.2536000    


%chk=000046618-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046618

1 1
O 1.001989 0.663536 0.232157
O 1.160992 -1.453109 -0.855113
N -3.535855 -1.315049 -0.532414
N 3.063962 -0.160641 -0.389692
C 5.827606 -0.313794 0.553002
C 5.095342 -1.557392 -0.001879
C 4.816797 0.678255 1.173380
C 3.992113 -1.152116 -1.002832
C 3.712208 1.060220 0.160884
C -2.667456 -0.153835 0.007588
C -2.718888 -2.363892 -1.302204
C -4.591270 -0.794439 -1.516618
C -4.194584 -2.055247 0.640643
C -3.244898 0.982274 0.649467
C -1.274187 -0.304943 -0.146793
C 1.730305 -0.425039 -0.391786
C -0.397509 0.693404 0.336581
C -2.314270 1.952239 1.123391
C -0.923481 1.833597 0.980708
C -4.718786 1.322955 0.852659
H 6.578401 -0.614765 1.305487
H 6.379907 0.186985 -0.268337
H 5.805274 -2.232592 -0.514468
H 4.641006 -2.129361 0.830165
H 4.349239 0.225662 2.069342
H 5.327859 1.602841 1.500422
H 4.448390 -0.682762 -1.898020
H 3.398625 -2.019364 -1.330637
H 2.945856 1.697113 0.622034
H 4.161714 1.616521 -0.687262
H -3.426138 -3.120692 -1.674450
H -2.203265 -1.886181 -2.146877
H -1.990301 -2.842357 -0.633970
H -5.288111 -0.124655 -1.003532
H -4.074059 -0.250779 -2.320757
H -5.140623 -1.654710 -1.929365
H -4.797656 -2.887057 0.243612
H -3.397143 -2.437853 1.293916
H -4.832899 -1.367848 1.207158
H -0.806336 -1.161114 -0.627667
H -2.714125 2.840847 1.623303
H -0.246411 2.604151 1.358229
H -5.146585 1.817808 -0.040572
H -5.372240 0.472760 1.108663
H -4.813906 2.043815 1.680854


