%chk=000048597.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048597

0 1
 Br  -3.580800       1.411100       1.664800    
 O   0.4061000      -1.671800       2.005700    
 O    2.723600      -1.813700      -1.858300    
 O   -2.245100      -1.004300       1.877200    
 O   -1.724200     -0.7676000      -1.961900    
 N  -0.7062000     -0.8471000      0.1365000    
 N   0.4679000      -1.387300      -1.843800    
 C    1.761700     -0.8585000      0.1623000    
 C    2.920000      -1.572800      0.8985000    
 C   0.4382000      -1.150700      0.8898000    
 C   -2.759800      0.5079000      0.1142000    
 C    2.033300      0.6592000      0.1900000    
 C    1.723500      -1.425400      -1.256000    
 C   -1.910600     -0.5486000      0.7816000    
 C   -1.855500       1.499400     -0.6291000    
 C   -3.880700     -0.1435000     -0.7036000    
 C  -0.7315000     -0.9828000      -1.260300    
 C    2.733600      -3.075000      0.8808000    
 C    2.210700       1.346400      -1.004500    
 C    2.097400       1.322900       1.408900    
 C   -2.578900       2.653900      -1.314300    
 C   -4.864100     -0.9606000      0.1279000    
 C    2.456300       2.719300     -0.9795000    
 C    2.342900       2.695800       1.433700    
 C    2.522300       3.393900      0.2394000    
 H    2.986900      -1.253000       1.946000    
 H    3.887500      -1.324900      0.4420000    
 H   -1.159900       1.168700      -1.391400    
 H   -1.187700       1.960500      0.1163000    
 H   -3.618400     -0.8131000      -1.513600    
 H   -4.472000      0.6478000      -1.183300    
 H   0.4270000      -1.633700      -2.828800    
 H    1.785800      -3.420700       1.297200    
 H    2.836200      -3.510000     -0.1167000    
 H    3.522000      -3.534300       1.489300    
 H    2.171500      0.8700000      -1.977400    
 H    1.953500      0.8017000       2.350600    
 H   -3.176600       2.298300      -2.159100    
 H   -1.848500       3.368900      -1.709400    
 H   -3.232600       3.204400     -0.6330000    
 H   -5.481300     -0.3575000      0.7980000    
 H   -4.373300      -1.752500      0.6996000    
 H   -5.570300      -1.459300     -0.5479000    
 H    2.596000       3.263600      -1.909000    
 H    2.392200       3.221800       2.382600    
 H    2.712700       4.463000      0.2588000    


%chk=000048597-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000048597

0 1
Br -3.481980 0.705512 2.216908
O 0.215000 -0.784012 1.958124
O 2.977046 -1.912191 -1.789239
O -2.480415 -2.070965 0.917462
O -1.599660 -1.328566 -2.289734
N -0.676828 -1.001051 -0.170149
N 0.709878 -1.550309 -2.014455
C 1.829774 -0.809198 0.097788
C 2.874809 -1.454648 1.065977
C 0.419066 -0.893194 0.724828
C -2.891151 0.288400 0.263420
C 2.163173 0.714811 -0.075406
C 1.909966 -1.487931 -1.279943
C -2.083854 -1.017806 0.410096
C -2.036500 1.483120 -0.224888
C -4.168718 0.066631 -0.596032
C -0.584343 -1.280786 -1.545354
C 2.645643 -2.954813 1.341105
C 2.818792 1.207165 -1.232229
C 1.873422 1.612930 0.985498
C -2.770747 2.833576 -0.346253
C -5.094207 -1.106379 -0.226916
C 3.163169 2.574463 -1.330868
C 2.222873 2.976638 0.883247
C 2.865582 3.465765 -0.276865
H 2.836673 -0.887146 2.011783
H 3.870144 -1.297232 0.614206
H -1.644749 1.208067 -1.225068
H -1.166351 1.601366 0.445535
H -3.810667 -0.058966 -1.638416
H -4.740307 1.011026 -0.554317
H 0.771169 -1.880222 -2.983854
H 1.663937 -3.136378 1.813708
H 2.716119 -3.553636 0.415671
H 3.419714 -3.328562 2.034616
H 3.087986 0.532974 -2.051170
H 1.381228 1.248396 1.893550
H -3.555741 2.813676 -1.121889
H -2.045990 3.618196 -0.628091
H -3.233481 3.126143 0.612036
H -5.432283 -1.036249 0.820911
H -4.602420 -2.083591 -0.360355
H -5.984909 -1.081606 -0.881035
H 3.671438 2.937605 -2.230873
H 1.993850 3.654337 1.712953
H 3.135655 4.524444 -0.355222


