Use of symmetry to simplify the geometry optimization of benzene

 

 SYMMETRY
Benzene

  C         0.0 +0    0.0 +0    0.0 +0                   
  C         1.4 +1    0.0 +0    0.0 +0    1     
  C         1.4 +0  120.0 +0    0.0 +0    2    1        
  C         1.4 +0  120.0 +0    0.0 +0    3    2    1    
  C         1.4 +0  120.0 +0    0.0 +0    4    3    2    
  C         1.4 +0  120.0 +0    0.0 +0    5    4    3    
  H         1.1 +1  120.0 +0  180.0 +0    1    6    5    
  H         1.1 +0  120.0 +0  180.0 +0    5    6    1    
  H         1.1 +0  120.0 +0  180.0 +0    2    1    6    
  H         1.1 +0  120.0 +0  180.0 +0    6    1    2    
  H         1.1 +0  120.0 +0  180.0 +0    3    2    1    
  H         1.1 +0  120.0 +0  180.0 +0    4    3    2    
 
   2  1    3    4    5    6
   7  1    8    9   10   11   12