%chk=000178442.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000178442

0 1
 Br  -1.819400       3.121400      0.6077000    
 S   -4.806700      -1.510700     -8.9800000E-02
 O   0.4321000      0.1921000      -1.656800    
 N   -2.214400     -0.7437000     -0.4139000    
 N   -3.557900      0.8628000      0.3251000    
 N    3.232600      0.7885000     -0.1628000    
 N    3.684700      -1.707200       1.034400    
 C   -1.470000      0.3603000     -0.2523000    
 C   0.9316000      0.7885000      0.6069000    
 C  -2.5200000E-02  0.4236000     -0.5356000    
 C   -3.485400     -0.3949000     -5.0200000E-02
 C   -2.278000       1.340700      0.1957000    
 C    2.266400      0.1359000      0.5134000    
 C   -1.758800      -2.036500     -0.8777000    
 C    2.488500      -1.089900       1.101400    
 C    4.428800      0.1714000     -0.2297000    
 C    4.651000      -1.054400      0.3583000    
 C    5.519600      0.8636000     -0.9695000    
 C   -6.219500     -0.5118000      0.4953000    
 H    1.061900       1.876800      0.5930000    
 H   0.4627000      0.5359000       1.565700    
 H   -2.100300      -2.169500      -1.907300    
 H  -0.6694000      -2.094500     -0.8343000    
 H   -2.168400      -2.814600     -0.2287000    
 H    1.717400      -1.623400       1.644700    
 H    5.609700      -1.557100      0.3088000    
 H    6.365800       1.061300     -0.3039000    
 H    5.860800      0.2489000      -1.808400    
 H    5.175000       1.822100      -1.371400    
 H   -6.029300     -0.1464000       1.508000    
 H   -7.117300      -1.134900      0.5071000    
 H   -6.385700      0.3354000     -0.1752000    


%chk=000178442-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000178442

0 1
Br -1.541319 2.510294 1.570805
S -5.162714 -1.158451 -0.720827
O 0.431382 -1.752739 -0.019476
N -2.409765 -1.096924 -0.271410
N -3.490977 0.772379 0.449791
N 3.209495 0.835594 -0.212612
N 4.357190 -1.382419 1.151402
C -1.401273 -0.232984 0.268080
C 1.019386 0.464627 0.825573
C 0.022590 -0.595884 0.325910
C -3.618273 -0.444432 -0.142316
C -2.146593 0.900948 0.695259
C 2.466683 0.064461 0.641356
C -2.259373 -2.420615 -0.912119
C 3.044782 -1.043608 1.311498
C 4.529150 0.506442 -0.389490
C 5.087253 -0.602400 0.302549
C 5.346287 1.358286 -1.333716
C -6.323739 0.224989 -0.178881
H 0.857702 1.416955 0.291426
H 0.801550 0.666462 1.893672
H -2.458232 -2.339078 -1.995635
H -1.233618 -2.774290 -0.748464
H -2.982062 -3.124504 -0.463022
H 2.452351 -1.677076 1.977390
H 6.140846 -0.874364 0.174859
H 6.195914 1.836573 -0.811979
H 5.766649 0.754120 -2.158789
H 4.707734 2.145980 -1.762712
H -6.273813 0.337133 0.912353
H -7.325104 -0.096844 -0.502251
H -6.027189 1.161070 -0.670226


