%chk=000046369.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046369

0 1
 O    2.146900      -1.357300     -0.6487000    
 O   -5.283700      0.2666000      0.7427000    
 O    1.055600      0.6525000     -0.6479000    
 N    5.317200      0.4279000      5.2800000E-02
 N  -4.4000000E-02  -1.361300     -0.1832000    
 C    4.074300     -0.2866000      0.3099000    
 C    3.361900     -0.6875000     -0.9841000    
 C    6.174400      0.4182000       1.240300    
 C    5.045300       1.805300     -0.3639000    
 C    4.184300      -1.632000      -1.851500    
 C    5.513600       1.143600       2.400300    
 C    6.331200       2.541100     -0.7003000    
 C    1.037300     -0.5639000     -0.5041000    
 C   -1.379200     -0.9628000      5.4499999E-02
 C   -2.360600      -1.902300      0.3710000    
 C   -4.003400     -0.1367000      0.5171000    
 C   -3.672700      -1.489200      0.6023000    
 C   -1.709600      0.3899000     -3.0200001E-02
 C   -3.021900      0.8028000      0.2009000    
 C   -2.034700      -3.357300      0.4697000    
 C   -5.728900       1.431900      5.0200000E-02
 C   -7.229500       1.326900     -0.1746000    
 C   -7.774100       2.530300     -0.9230000    
 H    4.267300      -1.211000      0.8727000    
 H    3.380500      0.2936000      0.9317000    
 H    3.134600      0.1864000      -1.604400    
 H    7.165700      0.8363000       1.035900    
 H    6.373900     -0.6207000       1.533900    
 H    4.463300       1.793400      -1.292200    
 H    4.445200       2.379900      0.3504000    
 H    3.605300      -1.944500      -2.727600    
 H    5.109800      -1.164900      -2.200700    
 H    4.437500      -2.546100      -1.303000    
 H    6.160200       1.047600       3.281300    
 H    4.548600      0.7203000       2.691600    
 H    5.398000       2.218000       2.233600    
 H    6.093400       3.471500      -1.228400    
 H    6.975900       1.949800      -1.359800    
 H    6.899900       2.823700      0.1906000    
 H   0.1541000      -2.355000     -0.1112000    
 H   -4.446100      -2.212300      0.8496000    
 H   -1.008200       1.178400     -0.2624000    
 H   -3.232300       1.867200      0.1526000    
 H   -2.916800      -3.954700      0.7256000    
 H   -1.288700      -3.532500       1.251900    
 H   -1.657500      -3.733100     -0.4873000    
 H   -5.247100       1.525200     -0.9319000    
 H   -5.499100       2.316600      0.6552000    
 H   -7.739700       1.226100      0.7908000    
 H   -7.455200      0.4096000     -0.7317000    
 H   -8.854400       2.430100      -1.067100    
 H   -7.307700       2.624100      -1.908900    
 H   -7.590100       3.454600     -0.3662000    


%chk=000046369-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046369

0 1
O 2.233301 -1.561280 -0.529194
O -5.454584 0.063143 0.014494
O 1.190064 0.533210 -0.863813
N 5.223511 0.622822 0.208766
N -0.004069 -1.432041 -0.272131
C 4.092633 -0.285138 0.509181
C 3.565853 -0.928084 -0.798991
C 6.353546 0.544589 1.166590
C 4.778721 1.995945 -0.151138
C 4.468803 -2.035078 -1.336224
C 6.082452 1.084689 2.598487
C 5.839299 2.788302 -0.937730
C 1.123193 -0.691668 -0.577308
C -1.358392 -0.990156 -0.214614
C -2.358277 -1.960404 0.117923
C -4.077644 -0.207668 -0.079088
C -3.703065 -1.548775 0.179333
C -1.730504 0.350604 -0.471443
C -3.084306 0.744762 -0.404995
C -1.986160 -3.407087 0.398692
C -5.897813 1.442243 -0.253999
C -7.420450 1.465338 -0.099258
C -7.998625 2.873366 -0.360918
H 4.435725 -1.090331 1.186081
H 3.250341 0.238356 1.016043
H 3.408713 -0.134802 -1.552330
H 7.214006 1.085895 0.730641
H 6.658898 -0.517615 1.231891
H 3.869982 1.894241 -0.772458
H 4.467155 2.580421 0.749772
H 4.114807 -2.404012 -2.313989
H 5.487205 -1.625480 -1.455511
H 4.506220 -2.886317 -0.632461
H 6.975508 0.942611 3.235393
H 5.237801 0.552742 3.074214
H 5.844216 2.163519 2.588751
H 5.424626 3.760573 -1.261911
H 6.151809 2.222664 -1.833376
H 6.739368 2.996796 -0.331026
H 0.179837 -2.417546 -0.076951
H -4.490213 -2.267359 0.429693
H -0.956131 1.077928 -0.723822
H -3.340338 1.788118 -0.609720
H -2.882805 -4.001282 0.638177
H -1.295433 -3.499462 1.261027
H -1.501033 -3.888604 -0.474266
H -5.600023 1.737715 -1.282543
H -5.415424 2.137402 0.465751
H -7.680104 1.127377 0.921271
H -7.860577 0.733204 -0.801685
H -9.096973 2.873028 -0.246869
H -7.767300 3.219966 -1.385779
H -7.587350 3.616319 0.348169


