%chk=000044882.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044882

1 1
 O   -3.715800      -2.229100     -0.3767000    
 O   -4.045900      -1.564600       1.791200    
 N   0.8031000      0.6057000      0.1989000    
 N   0.1695000       2.813600     -0.3411000    
 C   -2.645900     -0.3174000      -1.212000    
 C   -1.146700     -0.5862000      -1.053800    
 C   -3.287900      3.4200002E-02  0.1259000    
 C  -0.4042000      0.6233000     -0.6105000    
 C    1.925000     -7.8000002E-02 -0.4884000    
 C   -3.384200      -1.580300      -1.609100    
 C   -4.502900      0.9400000     -1.6700000E-02
 C   0.4991000      4.2500000E-02   1.575300    
 C    3.202400      0.1342000      0.3102000    
 C    1.034300       2.091800      0.2975000    
 C   -3.716800      -1.316200      0.6412000    
 C  -0.6951000       1.901600     -0.8854000    
 C    4.399300     -0.5157000     -0.3854000    
 C   -5.192600       1.168600       1.317900    
 C    5.681200     -0.3379000      0.4297000    
 C    6.870600      -1.016400     -0.2495000    
 C    8.153600     -0.8136000      0.5408000    
 H   -2.802000      0.4499000      -1.979000    
 H  -0.7261000     -0.9274000      -2.007900    
 H  -0.9903000      -1.404400     -0.3408000    
 H   -2.580200      0.4657000      0.8389000    
 H    1.684400      -1.145100     -0.5713000    
 H    2.026200      0.3401000      -1.498600    
 H   -2.783500      -2.255200      -2.226200    
 H   -4.317400      -1.362500      -2.139900    
 H   -5.232300      0.5230000     -0.7215000    
 H   -4.183200       1.907300     -0.4225000    
 H    1.302900      0.3223000       2.261800    
 H   0.4184000      -1.046300       1.504300    
 H  -0.4383000      0.4738000       1.943200    
 H    3.118100     -0.3051000       1.309800    
 H    3.435300       1.195500      0.4359000    
 H    1.853700       2.531900      0.8849000    
 H   -1.522800       2.258400      -1.480500    
 H    4.531800     -7.4400000E-02  -1.380800    
 H    4.202800      -1.585200     -0.5294000    
 H   -4.480100       1.469300       2.092600    
 H   -5.932200       1.970400       1.217200    
 H   -5.733600      0.2816000       1.658700    
 H    5.543400     -0.7605000       1.432400    
 H    5.889900      0.7316000      0.5558000    
 H    6.677000      -2.090300     -0.3537000    
 H    7.003900     -0.6111000      -1.259300    
 H    8.393300      0.2505000      0.6334000    
 H    8.990700      -1.307700      3.7700001E-02
 H    8.065100      -1.235200       1.547100    


%chk=000044882-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044882

1 1
O -2.916192 -2.312498 -0.169826
O -2.755539 -1.486579 2.002164
N 0.680340 1.032344 0.146031
N 0.197543 3.273804 -0.385259
C -2.642961 -0.234002 -1.340706
C -1.076487 -0.184395 -1.397490
C -3.206573 0.064814 0.073587
C -0.455274 1.079188 -0.874732
C 1.931818 0.317933 -0.489731
C -3.084705 -1.710317 -1.531141
C -4.724345 0.433542 0.082718
C 0.251952 0.392311 1.474405
C 3.165494 0.234788 0.418085
C 0.962365 2.524689 0.345296
C -2.951031 -1.269651 0.797011
C -0.671241 2.401780 -1.141412
C 4.330834 -0.442813 -0.354248
C -5.254877 0.761832 1.493681
C 5.602703 -0.582152 0.514870
C 6.767540 -1.262378 -0.241166
C 8.034176 -1.406365 0.628833
H -3.077417 0.423399 -2.113658
H -0.766961 -0.332120 -2.451061
H -0.689277 -1.058775 -0.839545
H -2.665599 0.872690 0.596903
H 1.584050 -0.692856 -0.766955
H 2.148019 0.886965 -1.411614
H -2.452112 -2.296648 -2.215799
H -4.141398 -1.801032 -1.831292
H -5.318342 -0.392703 -0.353042
H -4.861531 1.308569 -0.582766
H 1.069758 0.501183 2.199886
H 0.035352 -0.674291 1.314702
H -0.649248 0.903920 1.842742
H 2.955270 -0.361948 1.325012
H 3.492902 1.241378 0.741148
H 1.728898 2.838043 1.052896
H -1.394459 2.840039 -1.826427
H 4.571198 0.146938 -1.262067
H 4.015131 -1.448782 -0.699370
H -4.729125 1.631593 1.929446
H -6.329799 1.007748 1.451094
H -5.128745 -0.089080 2.184991
H 5.367226 -1.169897 1.425940
H 5.928371 0.420454 0.860706
H 6.442609 -2.263176 -0.590775
H 7.007816 -0.675070 -1.150505
H 8.399502 -0.419954 0.970201
H 8.851360 -1.889363 0.064765
H 7.836010 -2.022098 1.525774


