%chk=000045012.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045012

0 1
 Br   5.807500      0.1117000      -1.694300    
 O   0.4239000     -0.6253000      0.9665000    
 O    1.510800      -3.667300     -8.4100001E-02
 N   -3.104400     -0.7031000     -0.1022000    
 N    2.445900      -3.225800       1.962800    
 C   -4.203600      0.2076000      0.1949000    
 C   -3.524900      -2.094100      7.5499997E-02
 C   -1.948200     -0.4100000      0.7468000    
 C   -3.949300       1.570800     -0.4434000    
 C   -4.310100      -2.570100      -1.144200    
 C  -0.6716000     -0.9465000      0.1193000    
 C   -5.072700       2.547100     -0.1300000    
 C   -4.777600      -4.007500     -0.9753000    
 C    1.641900     -0.4521000      0.3627000    
 C    2.032400      0.8092000     -8.7200001E-02
 C    2.492800      -1.545300      0.1993000    
 C    1.164000       1.958600      7.1999997E-02
 C    3.273900      0.9773000     -0.7002000    
 C    3.734400      -1.377200     -0.4138000    
 C    4.125000     -0.1158000     -0.8636000    
 C   0.7270000       2.663100      -1.049800    
 C   0.7647000       2.360200       1.346800    
 C    2.106800      -2.871900      0.6613000    
 C  -0.1090000       3.769200     -0.8970000    
 C  -7.1400002E-02   3.466300       1.499600    
 C  -0.5082000       4.170700      0.3776000    
 H   -5.154200     -0.1600000     -0.2071000    
 H   -4.352400      0.3095000       1.278400    
 H   -2.666700      -2.766700      0.1825000    
 H   -4.117800      -2.214600      0.9922000    
 H   -2.076200     -0.8130000       1.761200    
 H   -1.801700      0.6649000      0.8934000    
 H   -3.013700       2.020400     -9.8099999E-02
 H   -3.866500       1.461900      -1.531900    
 H   -3.680800      -2.503800      -2.040400    
 H   -5.192700      -1.949400      -1.328700    
 H  -0.6976000      -2.033800      5.9000002E-03
 H  -0.5357000     -0.5085000     -0.8786000    
 H   -4.877200       3.514300     -0.6038000    
 H   -5.161300       2.709600      0.9489000    
 H   -6.032400       2.175300     -0.5027000    
 H   -5.330000      -4.333200      -1.862400    
 H   -5.438900      -4.105600     -0.1084000    
 H   -3.927800      -4.683900     -0.8386000    
 H    3.587500       1.960000      -1.047400    
 H    4.395000      -2.232400     -0.5395000    
 H    1.019900       2.362700      -2.053100    
 H    1.100200       1.831800       2.236200    
 H  -0.4514000       4.316300      -1.770500    
 H  -0.3816000       3.779800       2.492100    
 H   -1.160300       5.031000      0.4965000    
 H    2.938900      -2.591300       2.582900    
 H    2.207100      -4.139200       2.334200    


%chk=000045012-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045012

0 1
Br 5.868906 -0.785475 -1.505838
O 0.261782 -0.088879 0.996287
O 0.226061 -3.058390 0.548712
N -3.324832 -0.793368 0.209587
N 2.136475 -3.502173 1.786151
C -4.602972 -0.148999 0.594779
C -3.407447 -2.271681 0.058134
C -2.158566 -0.359616 1.014069
C -4.714465 1.311765 0.107099
C -4.038545 -2.708788 -1.281078
C -0.933864 -0.233127 0.100494
C -6.042562 1.972337 0.536552
C -4.149750 -4.244948 -1.395157
C 1.508119 -0.235516 0.368126
C 2.178968 0.897471 -0.189841
C 2.127960 -1.517137 0.367692
C 1.582256 2.267154 -0.204260
C 3.475730 0.705426 -0.742202
C 3.424482 -1.682396 -0.180683
C 4.074253 -0.565383 -0.734966
C 1.775429 3.111860 -1.332797
C 0.849500 2.775422 0.904442
C 1.399169 -2.732291 0.900866
C 1.255787 4.423583 -1.354934
C 0.334989 4.089404 0.882204
C 0.534282 4.920282 -0.245006
H -5.427318 -0.731213 0.141151
H -4.767618 -0.182105 1.703212
H -2.381618 -2.682487 0.116703
H -3.978934 -2.732184 0.904286
H -1.914629 -1.074616 1.832285
H -2.371497 0.616979 1.484685
H -3.863530 1.903860 0.498929
H -4.617109 1.317321 -0.995045
H -3.419888 -2.305093 -2.104962
H -5.043760 -2.255046 -1.393052
H -0.804034 -1.149104 -0.500275
H -1.006672 0.654510 -0.555817
H -6.107380 3.014177 0.173571
H -6.142500 1.991905 1.638684
H -6.911980 1.420048 0.131715
H -4.593451 -4.544004 -2.362300
H -4.784134 -4.661041 -0.589144
H -3.154252 -4.721080 -1.317346
H 4.020029 1.564453 -1.144232
H 3.894563 -2.670141 -0.199964
H 2.310729 2.729727 -2.209979
H 0.687089 2.135674 1.775454
H 1.407741 5.053142 -2.238683
H -0.219979 4.466108 1.748768
H 0.130305 5.938652 -0.259792
H 3.035369 -3.189037 2.149000
H 1.715017 -4.354043 2.156916


