%chk=000029046.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000029046

0 1
 O   0.5784000     -0.3642000      0.5509000    
 N    3.080600      0.4542000     -0.7119000    
 N   -2.901700      -2.472500      -1.249900    
 C    2.895100      0.2546000      0.7440000    
 C    3.245500      -1.195500       1.134300    
 C    4.655400      -1.576300      0.7013000    
 C    4.461600      0.1417000      -1.120300    
 C    4.841200      -1.298100     -0.7821000    
 C    1.457300      0.5385000       1.202000    
 C  -0.7764000     -0.1502000      0.9548000    
 C    2.750300       1.817100      -1.138800    
 C   -1.242000       1.252400      0.6267000    
 C   -1.622100      -1.287700      0.4266000    
 C   -1.338900       1.701300     -0.7014000    
 C   -1.053500      0.7641000      -1.843700    
 C   -2.110800     -0.3307000      -1.934000    
 C   -2.175500      -1.385200     -0.8572000    
 C   -1.554200       2.140700       1.670000    
 C   -1.823700      -2.382800       1.290100    
 C   -1.740200       3.021100     -0.9614000    
 C   -1.953900       3.449500       1.400300    
 C   -2.045100       3.890200      8.4600002E-02
 C   -2.555400      -3.493700      0.8947000    
 C   -3.072100      -3.488400     -0.3797000    
 H    3.564100      0.9337000       1.291000    
 H    2.540900      -1.902200      0.6772000    
 H    3.159600      -1.321900       2.220500    
 H    4.841200      -2.635200      0.9123000    
 H    5.386400     -0.9987000       1.280000    
 H    5.171600      0.8312000     -0.6445000    
 H    4.564900      0.2678000      -2.205200    
 H    5.883500      -1.483200      -1.065800    
 H    4.222300      -1.990100      -1.367200    
 H    1.207800       1.585600       1.011800    
 H    1.393800      0.3844000       2.287300    
 H  -0.7936000     -0.2397000       2.051000    
 H    3.323500       2.570700     -0.5870000    
 H    1.685700       2.033200      -1.024600    
 H    2.958800       1.947000      -2.207400    
 H   -1.055800       1.327000      -2.786000    
 H  -4.7300000E-02  0.3413000      -1.759900    
 H   -1.950900     -0.8522000      -2.887600    
 H   -3.105800      0.1305000      -1.997800    
 H   -1.482500       1.820300       2.706700    
 H   -1.400200      -2.376300       2.292700    
 H   -1.825300       3.379000      -1.984500    
 H   -2.190800       4.124100       2.217800    
 H   -2.356000       4.908700     -0.1282000    
 H   -2.709800      -4.331700       1.563800    
 H   -3.654100      -4.324600     -0.7515000    


%chk=000029046-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000029046

0 1
O 0.571395 -0.295911 0.501383
N 3.218594 0.474087 -0.716181
N -2.913861 -2.489124 -1.214376
C 2.968594 0.185392 0.725372
C 3.263093 -1.303427 1.034846
C 4.698576 -1.695580 0.634438
C 4.615266 0.138685 -1.102534
C 4.938292 -1.345678 -0.849091
C 1.551563 0.558190 1.191261
C -0.821153 -0.079301 0.988546
C 2.874710 1.853107 -1.118844
C -1.346193 1.311212 0.643508
C -1.638308 -1.258909 0.472258
C -1.420454 1.748989 -0.710732
C -1.063159 0.792734 -1.834851
C -2.089709 -0.357161 -1.968210
C -2.188958 -1.380424 -0.840583
C -1.726635 2.187436 1.686895
C -1.843869 -2.336026 1.373069
C -1.874346 3.062828 -0.976983
C -2.188519 3.494107 1.409559
C -2.258469 3.934262 0.069205
C -2.579203 -3.472932 0.987623
C -3.103348 -3.497632 -0.323619
H 3.658472 0.814480 1.361154
H 2.529751 -1.917676 0.482333
H 3.101016 -1.479790 2.116702
H 4.868519 -2.774072 0.814650
H 5.427332 -1.142961 1.264175
H 5.354396 0.772463 -0.538999
H 4.736107 0.374265 -2.176647
H 5.987768 -1.547419 -1.138962
H 4.283862 -1.967642 -1.489302
H 1.323796 1.628005 1.012804
H 1.490714 0.378986 2.289178
H -0.799455 -0.157764 2.099892
H 3.395076 2.638287 -0.510952
H 1.787614 2.024843 -1.048283
H 3.163515 1.998599 -2.175147
H -1.039630 1.341297 -2.794844
H -0.059695 0.361095 -1.665345
H -1.877062 -0.934049 -2.887223
H -3.104228 0.067767 -2.111393
H -1.661163 1.843097 2.727250
H -1.416788 -2.273878 2.381184
H -1.932346 3.403949 -2.017935
H -2.483452 4.159994 2.228007
H -2.608392 4.947009 -0.160756
H -2.744825 -4.309054 1.673722
H -3.692903 -4.349957 -0.682424


