adenine 6-31g* single point using xtal-averaged geom                
shomo
01
00
 0     adenine 6-31g* single point using xtal-averaged geom                    
 7          1.936330  0.533618  0.000000
 6          1.278323  1.700935  0.000000
 6          1.229142 -0.616332  0.000000
 7         -0.033089  1.922517  0.000000
 6         -0.178091 -0.528033  0.000000
 7          1.887149 -1.783648  0.000000
 1          1.918509  2.595453  0.000000
 6         -0.715011  0.769008  0.000000
 7         -1.163901 -1.493734  0.000000
 1          2.896182 -1.634474  0.000000
 1          1.450895 -2.694572  0.000000
 6         -2.279778 -0.807499  0.000000
 7         -2.086385  0.614951  0.000000
 1         -3.273368 -1.279495  0.000000
 1         -2.780466  1.348675  0.000000
99
  150.0000   -40.0000   10.0000    0.9000
02