%chk=000047769.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047769

0 1
 Br -0.3722000      -5.054800      0.3862000    
 O   -3.584900     -0.8694000      0.7576000    
 O    1.285600      -2.754600     -0.8443000    
 O   -1.184400       2.709100      0.3260000    
 O   -1.994900       2.401200      -1.806500    
 N    2.048000     -0.2304000     -0.6912000    
 N    4.438800      0.7048000      0.6387000    
 C    2.067300      2.0400001E-02  0.7551000    
 C    3.007800      0.6447000      -1.375400    
 C    3.478100     -0.1697000       1.322600    
 C    4.418900      0.4560000     -0.8080000    
 C   0.7025000     -4.8099998E-02  -1.231900    
 C  -0.2886000     -0.9815000     -0.5990000    
 C   -1.551400     -0.5429000     -0.1710000    
 C    5.784300      0.5205000       1.178800    
 C   5.4499999E-02  -2.327800     -0.4293000    
 C   -2.413200      -1.470000      0.4061000    
 C   -2.252400      0.6918000     -0.1645000    
 C   -3.477500      0.4391000      0.4080000    
 C  -0.8397000      -3.228100      0.1557000    
 C   -2.103300      -2.816400      0.5896000    
 C   -1.822800       1.973300     -0.6453000    
 C   -4.648100       1.280000      0.7019000    
 C  -0.7085000       4.010900     -3.2600001E-02
 C  -4.3900002E-02   4.641900       1.172300    
 H    1.414600     -0.6658000       1.304800    
 H    1.719300       1.039200      0.9770000    
 H    2.712600       1.699000      -1.284400    
 H    3.031800      0.4035000      -2.445100    
 H    3.455200      7.2400004E-02   2.392200    
 H    3.773300      -1.224000       1.232000    
 H    4.775000     -0.5580000      -1.035800    
 H    5.091100       1.159400      -1.314200    
 H   0.7005000     -0.2542000      -2.310700    
 H   0.4090000      0.9969000      -1.118000    
 H    6.489100       1.207000      0.6968000    
 H    6.150600     -0.5032000       1.040100    
 H    5.803400      0.7513000       2.249700    
 H   -2.813900      -3.496200       1.046100    
 H   -5.253800      0.8508000       1.506400    
 H   -4.341500       2.283000       1.014900    
 H   -5.279600       1.376100     -0.1866000    
 H    1.711200      -2.099400      -1.418200    
 H   1.4000000E-02   3.919200     -0.8510000    
 H   -1.552400       4.628300     -0.3592000    
 H   0.3329000       5.640200      0.9332000    
 H  -0.7504000       4.720200       2.005200    
 H   0.7899000       4.022700       1.519800    


%chk=000047769-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047769

0 1
Br -0.202707 -5.010629 -0.000906
O -3.883658 -1.098800 0.423351
O 1.387662 -2.455125 -0.682553
O -0.996279 2.562778 0.087847
O -3.204700 3.058635 -0.424814
N 2.047463 -0.036990 -0.471403
N 4.612325 0.640525 0.697695
C 2.176761 0.301194 0.982104
C 3.103703 0.652841 -1.269407
C 3.577993 -0.069172 1.487907
C 4.498580 0.287726 -0.735641
C 0.657597 0.241786 -0.999812
C -0.352499 -0.761479 -0.459573
C -1.702880 -0.454331 -0.123719
C 5.974783 0.428541 1.225829
C 0.079778 -2.133188 -0.398158
C -2.563123 -1.550051 0.181689
C -2.574556 0.740523 -0.048730
C -3.867146 0.291787 0.263087
C -0.841095 -3.169920 -0.056981
C -2.189293 -2.895949 0.224180
C -2.326833 2.188662 -0.172411
C -5.176679 0.968962 0.483855
C -0.734154 4.037029 0.039882
C 0.724567 4.249401 0.432909
H 1.406386 -0.261082 1.537869
H 1.999960 1.386669 1.133224
H 2.965700 1.755801 -1.217711
H 3.007727 0.334401 -2.323658
H 3.670124 0.231020 2.547798
H 3.705297 -1.181143 1.436622
H 4.680402 -0.804484 -0.909955
H 5.261108 0.850689 -1.304897
H 0.724557 0.125576 -2.101166
H 0.350415 1.275015 -0.771766
H 6.696510 1.028820 0.643480
H 6.303056 -0.640392 1.189670
H 6.021159 0.765030 2.276817
H -2.906369 -3.683408 0.464659
H -5.638050 0.616181 1.423552
H -5.042449 2.059342 0.506253
H -5.878155 0.731901 -0.338517
H 1.932834 -1.507693 -0.640173
H -0.957507 4.397131 -0.980613
H -1.433907 4.532359 0.735932
H 0.952604 5.330849 0.433258
H 0.923102 3.855091 1.444338
H 1.411785 3.755973 -0.276642


