%chk=000049522.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049522

0 1
 O  -0.7271000      -1.556200     -0.3467000    
 O   -1.143500      0.5547000      -1.122000    
 N    1.552000      -3.123800      0.7258000    
 N   -2.706900     -0.6456000      0.1412000    
 C   0.5693000      -1.511200     -0.9602000    
 C    1.341300     -0.3023000     -0.3825000    
 C    1.229000      -2.876800     -0.6738000    
 C    2.760100     -0.1329000     -0.9432000    
 C   0.3492000      -1.308200      -2.466000    
 C    3.489300       1.001500     -0.2668000    
 C   0.3379000      -3.121000       1.544100    
 C    2.261100      -4.396200      0.8749000    
 C   -1.502400     -0.4397000     -0.5029000    
 C    3.396900       2.280200     -0.7946000    
 C    4.239000      0.7460000      0.8711000    
 C    4.070800       3.329200     -0.1692000    
 C    4.912900       1.795100       1.496400    
 C    4.828800       3.086700      0.9762000    
 C   -3.804700      0.2394000      0.2380000    
 C   -4.935900     -0.1552000      0.9347000    
 C   -3.728600       1.484900     -0.3652000    
 C   -6.019200      0.7181000       1.030700    
 C   -4.812000       2.358300     -0.2690000    
 C   -5.957300       1.974900      0.4289000    
 H    1.391800     -0.4036000      0.7104000    
 H   0.8515000      0.6617000     -0.5215000    
 H   0.5682000      -3.673100      -1.046700    
 H    2.150800      -2.944800      -1.265700    
 H    3.343800      -1.051500     -0.8136000    
 H    2.727900      5.2700002E-02  -2.023700    
 H  -0.4999000      -1.901700      -2.824900    
 H    1.233400      -1.626600      -3.030900    
 H   0.1716000     -0.2705000      -2.761900    
 H  -0.4707000      -3.724000       1.115300    
 H   0.5521000      -3.536600       2.537300    
 H  -1.0700000E-02  -2.106700       1.755700    
 H    3.185900      -4.393500      0.2872000    
 H    2.557500      -4.553000       1.918100    
 H    1.651100      -5.249200      0.5562000    
 H    2.807200       2.479400      -1.684800    
 H    4.308400     -0.2559000       1.285000    
 H    4.004800       4.335000     -0.5737000    
 H    5.502500       1.606500       2.388800    
 H   -2.819800      -1.544300      0.6040000    
 H    5.353200       3.903500       1.463400    
 H   -4.994600      -1.131700       1.407300    
 H   -2.877800       1.851600     -0.9207000    
 H   -6.911000      0.4197000       1.574200    
 H   -4.765200       3.337400     -0.7371000    
 H   -6.800800       2.655000      0.5037000    


%chk=000049522-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000049522

0 1
O -0.859278 -1.343563 -0.449391
O -1.449223 0.801443 -1.289897
N 1.596712 -2.939271 0.666528
N -2.880819 -0.512902 0.061893
C 0.527604 -1.381476 -1.088694
C 1.377102 -0.233301 -0.497263
C 1.051517 -2.793852 -0.700485
C 2.858701 -0.244412 -0.968097
C 0.351016 -1.310278 -2.620110
C 3.673002 0.831163 -0.261733
C 0.568416 -2.992504 1.728332
C 2.541690 -4.071665 0.769310
C -1.706104 -0.236549 -0.628973
C 4.000631 2.050939 -0.905674
C 4.095783 0.639106 1.080195
C 4.731875 3.055050 -0.229563
C 4.827807 1.637858 1.758986
C 5.148472 2.851816 1.105849
C -4.036819 0.304454 0.191110
C -5.122792 -0.220168 0.943582
C -4.141515 1.597435 -0.387830
C -6.298695 0.536886 1.116874
C -5.326849 2.341674 -0.204152
C -6.409872 1.825329 0.543604
H 1.369128 -0.332535 0.602596
H 0.912995 0.733200 -0.759417
H 0.224344 -3.518871 -0.907740
H 1.867669 -3.032890 -1.407167
H 3.291571 -1.236878 -0.742923
H 2.908088 -0.090318 -2.062615
H -0.289747 -2.139192 -2.972274
H 1.331178 -1.400139 -3.120687
H -0.107905 -0.354104 -2.915727
H -0.092505 -3.892976 1.646448
H 1.064589 -3.019394 2.715376
H -0.071781 -2.098849 1.679077
H 3.363381 -3.946232 0.041186
H 2.983880 -4.090668 1.781584
H 2.065613 -5.068452 0.586786
H 3.679947 2.214972 -1.942206
H 3.847627 -0.302707 1.586375
H 4.976968 3.991824 -0.743328
H 5.150020 1.471888 2.793648
H -2.897194 -1.423711 0.525785
H 5.716987 3.627807 1.630979
H -5.045150 -1.219278 1.391725
H -3.306146 1.997476 -0.965548
H -7.127218 0.119449 1.699791
H -5.400291 3.338804 -0.652916
H -7.323208 2.414262 0.678095


