%chk=000045318.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045318

0 1
 O   5.5900000E-02   2.626100      0.5031000    
 O   -2.399900       2.166500     -9.1399997E-02
 O   -4.003400       1.444200      -1.576800    
 N    2.512200     -7.9099998E-02  9.3999999E-03
 N   -2.379300      -3.888800       1.640100    
 C    3.719100      0.3714000      0.7047000    
 C    2.363300      -1.525200      0.1237000    
 C    1.333200      0.6042000      0.5443000    
 C    4.953000      0.1293000     -0.1631000    
 C    1.434200      -2.051000     -0.9691000    
 C    1.220200       2.007900     -2.8700000E-02
 C    6.223900      0.6129000      0.5363000    
 C    1.280900      -3.569900     -0.8805000    
 C    7.460700      0.3433000     -0.3059000    
 C   0.3297000      -4.097000      -1.943000    
 C  -0.1075000       3.946700      4.1000000E-03
 C   -1.552500       4.388100      0.1758000    
 C   -2.515700       3.493200     -0.5866000    
 C   -3.204500       1.236400     -0.6770000    
 C   -2.989500     -0.1023000     -7.1699999E-02
 C   -3.178100      -1.252600     -0.8379000    
 C   -2.598800     -0.2096000       1.263000    
 C   -2.975800      -2.510200     -0.2694000    
 C   -2.396500      -1.467100       1.831500    
 C   -2.585000      -2.617400       1.065400    
 H    3.824700     -0.1249000       1.678900    
 H    3.686100       1.445700      0.9169000    
 H    1.990900      -1.809400       1.117200    
 H    3.322300      -2.040600      1.2000001E-03
 H    1.343700      0.6359000       1.642600    
 H   0.4013000      8.8200003E-02  0.2906000    
 H    5.071900     -0.9331000     -0.4011000    
 H    4.841900      0.6588000      -1.118200    
 H   0.4377000      -1.602300     -0.9034000    
 H    1.837200      -1.785600      -1.955000    
 H    1.135000       1.954300      -1.121400    
 H    2.086700       2.627800      0.2223000    
 H    6.152900       1.688000      0.7381000    
 H    6.332500      0.1072000       1.502900    
 H    2.257900      -4.052700     -0.9988000    
 H   0.8986000      -3.846800      0.1090000    
 H    7.581400     -0.7282000     -0.4949000    
 H    8.356700      0.6995000      0.2119000    
 H    7.398300      0.8578000      -1.270200    
 H   0.2211000      -5.182000      -1.849600    
 H  -0.6618000      -3.646900      -1.845400    
 H   0.7066000      -3.878800      -2.947400    
 H   0.5581000       4.616700      0.5593000    
 H   0.1608000       3.997900      -1.058400    
 H   -1.805000       4.343800       1.242300    
 H   -1.665600       5.424900     -0.1584000    
 H   -2.282600       3.511100      -1.657700    
 H   -3.541000       3.850700     -0.4382000    
 H   -3.479000      -1.185800      -1.880100    
 H   -2.454100      0.6691000       1.885800    
 H   -3.126300      -3.399100     -0.8765000    
 H   -2.093200      -1.537900       2.873000    
 H   -2.093900      -3.967100       2.607100    
 H   -2.511100      -4.723000       1.083600    


%chk=000045318-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045318

0 1
O 0.227031 2.620210 0.543980
O -2.772391 2.222354 0.049949
O -4.739051 1.962339 -1.183821
N 2.863923 -0.029559 0.347492
N -3.101030 -4.154976 0.387362
C 4.166992 0.533523 0.789986
C 2.744033 -1.491854 0.580978
C 1.699270 0.738560 0.853366
C 5.317138 0.258679 -0.201981
C 1.784194 -2.185951 -0.408727
C 1.370936 1.927663 -0.060397
C 6.676596 0.796254 0.301436
C 1.590349 -3.687381 -0.095109
C 7.826600 0.540436 -0.696571
C 0.630212 -4.384766 -1.083622
C -0.232876 3.759863 -0.259344
C -1.536332 4.296846 0.356913
C -2.818276 3.679803 -0.209658
C -3.794734 1.451259 -0.523340
C -3.597226 0.009348 -0.257093
C -4.553582 -0.917802 -0.752090
C -2.472993 -0.479703 0.464130
C -4.397417 -2.294993 -0.540396
C -2.307355 -1.856137 0.679955
C -3.266527 -2.789186 0.179137
H 4.453592 0.154490 1.805405
H 4.048954 1.629570 0.892401
H 2.417695 -1.712007 1.631008
H 3.748790 -1.941296 0.468311
H 1.853003 1.110943 1.893733
H 0.811273 0.082609 0.879191
H 5.404719 -0.831042 -0.387711
H 5.060671 0.720515 -1.175274
H 0.796271 -1.683124 -0.395648
H 2.182620 -2.059155 -1.434049
H 1.116934 1.560196 -1.077458
H 2.240389 2.618399 -0.148394
H 6.591924 1.885286 0.496399
H 6.919471 0.324765 1.275929
H 2.575176 -4.198092 -0.113609
H 1.206610 -3.798417 0.941388
H 7.954339 -0.542460 -0.884500
H 8.787968 0.933502 -0.317600
H 7.621751 1.026171 -1.669142
H 0.511279 -5.458898 -0.846804
H -0.371397 -3.914548 -1.066133
H 1.011120 -4.309720 -2.119282
H 0.553833 4.547867 -0.256115
H -0.394750 3.443490 -1.314509
H -1.486231 4.136626 1.449523
H -1.600422 5.390136 0.187896
H -2.910397 3.842764 -1.300678
H -3.720262 4.100389 0.273476
H -5.415223 -0.530590 -1.306567
H -1.739600 0.239739 0.842532
H -5.142663 -2.999887 -0.928581
H -1.437977 -2.224248 1.239623
H -2.290011 -4.512646 0.884393
H -3.776432 -4.822955 0.026609


