%chk=000047691.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047691

0 1
 O  -0.9510000       1.826900       1.872000    
 N   -1.347600      0.5331000     -2.6300000E-02
 N    1.402500     -0.3438000     -0.4889000    
 N   -5.312600      -1.282000      5.5199999E-02
 C  -0.9175000      0.1619000      -1.370300    
 C   0.2653000     -0.7997000      -1.318100    
 C   -2.562500     -8.4500000E-02  0.4825000    
 C   -3.819600      0.6949000      0.1015000    
 C    1.605000       1.054800     -0.3954000    
 C  -0.6174000       1.423500      0.7600000    
 C   0.6604000       1.920800      0.1943000    
 C   -5.127400      6.2799998E-02  0.5868000    
 C    2.351200      -1.324900     -8.8600002E-02
 C    2.803500       1.623900     -0.8712000    
 C   0.9187000       3.294000      0.3176000    
 C    3.052300       2.993600     -0.7602000    
 C    2.111600       3.826700     -0.1642000    
 C    3.249900      -1.060200      0.9531000    
 C    2.399500      -2.568900     -0.7315000    
 C   -5.364100      -1.255500      -1.407800    
 C   -6.531800      -1.886500      0.5949000    
 C    4.180700      -2.022300       1.345100    
 C    3.330200      -3.531000     -0.3394000    
 C    4.220800      -3.257600      0.6989000    
 H  -0.6553000       1.073000      -1.921600    
 H   -1.753300     -0.2964000      -1.911300    
 H  -0.1212000      -1.747000     -0.9186000    
 H   0.6080000     -0.9775000      -2.345300    
 H   -2.496900     -0.1373000       1.575900    
 H   -2.596700      -1.116900      0.1175000    
 H   -3.844100      0.8791000     -0.9788000    
 H   -3.749500       1.696000      0.5487000    
 H   -5.965200      0.7182000      0.3144000    
 H   -5.097700      2.3700001E-02   1.683300    
 H    3.558500      0.9991000      -1.344300    
 H   0.1941000       3.959700      0.7800000    
 H    3.983000       3.407200      -1.137600    
 H    2.307200       4.891100     -7.4100003E-02
 H    3.232200     -0.1150000       1.489700    
 H    1.744900      -2.826200      -1.558700    
 H   -4.392500      -1.012100      -1.847900    
 H   -6.114800     -0.5521000      -1.786400    
 H   -5.612700      -2.250300      -1.797200    
 H   -6.483700      -1.939800       1.688300    
 H   -6.642400      -2.916300      0.2371000    
 H   -7.430800      -1.324800      0.3155000    
 H    4.871400      -1.811300       2.156100    
 H    3.365300      -4.491600     -0.8451000    
 H    4.945600      -4.006800       1.004000    


%chk=000047691-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047691

0 1
O -1.148471 1.909621 1.775847
N -1.354038 0.461197 -0.036741
N 1.425943 -0.402970 -0.537288
N -5.422048 -1.179929 -0.129698
C -0.885553 0.063834 -1.376860
C 0.284069 -0.930092 -1.319127
C -2.627321 -0.081194 0.485409
C -3.853297 0.787650 0.121165
C 1.633792 1.014230 -0.419445
C -0.673609 1.421867 0.697537
C 0.649563 1.887647 0.143132
C -5.170394 0.113188 0.559864
C 2.432736 -1.321486 -0.126474
C 2.875063 1.567170 -0.843750
C 0.945957 3.267675 0.287868
C 3.145972 2.941551 -0.706501
C 2.177506 3.802904 -0.134893
C 3.339424 -0.983972 0.922984
C 2.525784 -2.621084 -0.705440
C -5.817002 -1.007889 -1.542939
C -6.391846 -2.022705 0.601742
C 4.305484 -1.908465 1.361104
C 3.494914 -3.542445 -0.249733
C 4.395610 -3.197819 0.780874
H -0.596084 0.960084 -1.956316
H -1.721762 -0.416078 -1.915316
H -0.055836 -1.869914 -0.843524
H 0.588489 -1.172078 -2.364178
H -2.541201 -0.138649 1.585162
H -2.773574 -1.103224 0.091547
H -3.864280 0.988529 -0.968383
H -3.762468 1.766088 0.628081
H -6.020814 0.827689 0.411247
H -5.115498 -0.092654 1.646707
H 3.627544 0.897768 -1.273222
H 0.190522 3.899486 0.766339
H 4.108052 3.340137 -1.047499
H 2.384794 4.871578 -0.017710
H 3.268170 -0.003869 1.404115
H 1.858779 -2.916365 -1.520614
H -5.040756 -0.451653 -2.095897
H -6.784262 -0.454715 -1.661511
H -5.927861 -1.998169 -2.019984
H -6.026581 -2.207199 1.627506
H -6.493608 -2.998917 0.093927
H -7.412079 -1.566208 0.673778
H 4.983323 -1.624987 2.174501
H 3.546258 -4.534557 -0.713390
H 5.145997 -3.914910 1.129594


