%chk=000178451.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000178451

0 1
 Br  -1.553300      -1.898400       2.464500    
 S   -3.506200       2.173800     -0.7759000    
 O  -0.7664000      -3.109000     -0.7769000    
 N   -1.702900      0.1454000     -0.9878000    
 N   -2.708500      0.2716000      0.9884000    
 N    2.278000     -7.2300002E-02  -1.041400    
 N    2.687600       1.304100       1.367800    
 C    1.111700      -1.852000      0.1246000    
 C  -0.1676000      -1.811200     -0.7484000    
 C   -1.215000     -0.8473000     -0.2245000    
 C    1.850600     -0.5229000      0.1385000    
 C    2.052700      -2.983700     -0.3185000    
 C   -1.821500     -0.7755000      0.9765000    
 C   -2.612400      0.8055000     -0.2091000    
 C   -1.336900      0.4484000      -2.354300    
 C    2.036300      0.1250000       1.321500    
 C    2.929100       1.106900     -0.9950000    
 C    3.130400       1.782900      0.1883000    
 C    3.854900       3.083300      0.2020000    
 C   -4.540800       2.625500      0.6598000    
 H   0.8534000      -2.114800       1.153600    
 H   0.1090000      -1.585100      -1.782400    
 H    1.579100      -3.964200     -0.2038000    
 H    2.968600      -2.988300      0.2837000    
 H    2.347300      -2.871100      -1.367900    
 H  -0.9074000      -3.398000      0.1411000    
 H  -0.2773000      0.7156000      -2.374700    
 H   -1.523300     -0.4391000      -2.965400    
 H   -1.918900       1.276200      -2.758200    
 H    1.685000     -0.2521000       2.273400    
 H    3.281500       1.485300      -1.947400    
 H    3.328300       3.819400     -0.4136000    
 H    3.926400       3.482800       1.219000    
 H    4.871700       2.957200     -0.1833000    
 H   -5.199600       1.794800      0.9263000    
 H   -5.153100       3.493000      0.4005000    
 H   -3.908900       2.881400       1.514400    


%chk=000178451-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000178451

0 1
Br -1.780340 -1.872242 2.576427
S -3.497789 2.220195 -0.999648
O -0.772019 -3.341181 -0.642311
N -1.661193 0.087906 -1.042539
N -2.771944 0.301210 0.928914
N 1.872468 0.098806 -0.970894
N 2.920246 1.194444 1.435601
C 1.146770 -1.970529 0.190728
C -0.178389 -1.984570 -0.638782
C -1.176721 -0.945088 -0.200571
C 1.770767 -0.586934 0.216334
C 2.147108 -2.999831 -0.397488
C -1.891364 -0.763057 0.988403
C -2.609668 0.800696 -0.315721
C -1.237558 0.349102 -2.426502
C 2.287853 -0.014119 1.405944
C 2.494630 1.309806 -0.941205
C 3.038059 1.870084 0.247700
C 3.745647 3.204876 0.258982
C -4.357460 2.775896 0.582080
H 0.906038 -2.259171 1.232470
H 0.089426 -1.818609 -1.694562
H 1.657381 -3.983740 -0.491410
H 3.037577 -3.101372 0.248259
H 2.482472 -2.676310 -1.399838
H -1.198130 -3.497601 0.241346
H -0.139136 0.276699 -2.492650
H -1.705102 -0.367124 -3.124862
H -1.544173 1.370558 -2.705803
H 2.190323 -0.534847 2.365081
H 2.563275 1.849076 -1.893034
H 3.084096 4.015346 -0.099057
H 4.065610 3.439336 1.285918
H 4.636756 3.195156 -0.395756
H -4.980417 1.954488 0.960380
H -4.970254 3.642934 0.292103
H -3.603244 3.052812 1.331364


