%chk=000046134.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046134

0 1
 O   -4.546900     -0.5982000     -0.7807000    
 O    3.104500      -1.397400      5.1700000E-02
 O    1.913300      6.2500000E-02  -1.244600    
 N    5.960900      0.9373000      3.7900001E-02
 N   0.8581000      -1.523800      0.1225000    
 C    4.717100      0.3275000      0.4842000    
 C    6.096700       2.292500      0.5774000    
 C    7.110100      0.1190000      0.4324000    
 C   -6.181800       1.532100      0.3229000    
 C   -6.621700      7.4299999E-02  0.2075000    
 C    4.321000     -0.8175000     -0.4340000    
 C   -7.380300       2.479600      0.2815000    
 C   -5.437700     -0.8784000      0.2902000    
 C    4.915300       3.162000      0.1814000    
 C    8.409400      0.7099000     -8.7899998E-02
 C   -3.215100     -0.8305000     -0.5546000    
 C   -6.949300       3.930000      0.4302000    
 C  -0.5043000      -1.302600     -9.4700001E-02
 C   -1.467000      -2.071200      0.5599000    
 C   -2.822300      -1.835000      0.3300000    
 C   -2.252300     -6.1900001E-02  -1.209000    
 C  -0.8968000     -0.2977000     -0.9790000    
 C    1.944400     -0.8593000     -0.4385000    
 C   -1.075100      -3.153200       1.513200    
 H    3.866200       1.012400      0.4697000    
 H    4.778200     -1.6799999E-02   1.525800    
 H    6.979700       2.784800      0.1572000    
 H    6.203600       2.291300       1.669400    
 H    7.026600     -0.8857000      5.1000002E-03
 H    7.172200      1.9000000E-03   1.521900    
 H   -5.634300       1.676300       1.262500    
 H   -5.494500       1.786800     -0.4926000    
 H   -7.132800     -6.5800004E-02 -0.7530000    
 H   -7.337300     -0.1676000       1.001700    
 H    4.224500     -0.4965000      -1.478500    
 H    5.060200      -1.623700     -0.4190000    
 H   -7.918300       2.358400     -0.6659000    
 H   -8.081000       2.230100       1.086900    
 H   -5.791200      -1.911900      0.2016000    
 H   -4.965800     -0.7409000       1.271800    
 H    4.632900       3.022000     -0.8679000    
 H    4.039000       3.002800      0.8170000    
 H    5.186500       4.217500      0.3023000    
 H    8.341000      0.9698000      -1.149800    
 H    8.724300       1.593200      0.4761000    
 H    9.213400     -2.7700000E-02  1.5300000E-02
 H   -6.437300       4.091400       1.384300    
 H   -6.271200       4.222500     -0.3778000    
 H   -7.821900       4.590000      0.3971000    
 H   -3.553100      -2.466300      0.8277000    
 H   -2.554300      0.7222000      -1.898300    
 H  -0.2158000      0.3404000      -1.523800    
 H    1.102600      -2.264400      0.7735000    
 H  -0.4810000      -3.918800       1.003200    
 H  -0.5009000      -2.740300       2.349300    
 H   -1.949300      -3.656300       1.941200    


%chk=000046134-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046134

0 1
O -4.384316 0.319195 -0.378199
O 3.272766 -1.435429 -0.033366
O 2.237166 0.505531 -0.891876
N 6.416716 0.667349 0.316919
N 1.022757 -1.306612 0.049243
C 5.088081 0.127401 0.698396
C 6.394749 2.111048 -0.033078
C 7.518450 0.278431 1.234882
C -6.967930 1.494169 0.604083
C -6.792512 0.168587 -0.169518
C 4.599010 -0.851937 -0.387076
C -8.307359 2.195994 0.285886
C -5.470247 -0.546184 0.118394
C 5.557139 2.414706 -1.290489
C 8.909259 0.317175 0.571283
C -3.064026 -0.141353 -0.238640
C -8.489242 3.518982 1.060716
C -0.336855 -0.890151 -0.059958
C -1.343107 -1.769617 0.436930
C -2.700947 -1.381329 0.341076
C -2.055516 0.722344 -0.727153
C -0.702960 0.354012 -0.640060
C 2.158856 -0.625770 -0.345249
C -0.979336 -3.107503 1.061719
H 4.342444 0.939540 0.809292
H 5.137523 -0.402276 1.670584
H 7.436633 2.430288 -0.215928
H 6.014738 2.726701 0.823038
H 7.321039 -0.758727 1.565282
H 7.529920 0.911448 2.159682
H -6.908183 1.295523 1.695128
H -6.125367 2.169009 0.359814
H -6.861646 0.358412 -1.258562
H -7.618095 -0.526487 0.088954
H 4.522792 -0.337475 -1.359109
H 5.267538 -1.722930 -0.469386
H -8.363286 2.394254 -0.804023
H -9.147300 1.509836 0.520949
H -5.427317 -1.525407 -0.403186
H -5.338401 -0.715400 1.208746
H 5.963951 1.870785 -2.161823
H 4.498373 2.123836 -1.165995
H 5.584316 3.498269 -1.510710
H 8.914203 -0.313104 -0.335332
H 9.203655 1.340736 0.277990
H 9.677035 -0.060857 1.271944
H -8.468141 3.345034 2.153265
H -7.678341 4.232019 0.820297
H -9.451307 4.004880 0.814352
H -3.463910 -2.064325 0.727349
H -2.348647 1.677327 -1.173389
H 0.077735 1.017479 -1.017430
H 1.204807 -2.221141 0.465852
H -0.447485 -3.769848 0.349064
H -0.334424 -2.989001 1.955746
H -1.884349 -3.646337 1.386580


