6-31G*
AUTO1
1 1 1.000000
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
0.000000 0.000000 0.000000 0.000000 0.367831 0.000000 0.000000 0.000000
0.322123 0.000000 0.000000 0.000000 0.000000 -0.022860 0.001958 0.000000
0.000000 0.000000 0.000000 0.090393 0.000000 0.000000 0.000000 0.065560
0.000000 0.000000 0.000000 0.000000 0.024787 -0.020839 0.000000 0.000000
0.000000 0.000000 0.054305 0.000001 -0.000001 0.000000 0.047933 0.000000
0.000000 0.000000 0.000000 0.014245 0.026139 0.000000 0.000000 0.000000
0.000000 -0.239899 -0.000001 0.000000 0.000000 -0.207456 0.000000 0.000000
0.000000 0.000000 0.000388 0.018549 0.000000 0.000000 0.000000 0.000000
-0.165090 0.000000 -0.000001 0.000001 -0.134510 0.000000 0.000000 0.000000
0.000000 0.004959 -0.006034 0.000000 0.000000 0.000000 0.000000 -0.161424
0.000000 0.000000 0.000000 -0.158156 0.000000 0.000000 0.000000 0.000000
0.001624 0.000833 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.185880 0.000000 0.000000 0.000001 -0.139520 0.000000 0.000000 0.000000
0.000000 -0.020989 -0.004876 0.000000 0.000000 0.000000 0.000000 -0.047521
0.000000 0.000000 0.000000 -0.041667 0.000000 0.000000 0.000000 0.000000
-0.008030 -0.004630 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.108663 -0.000001 0.000000 -0.000001 0.087438 0.000000
0.000000 0.000000 0.000000 -0.001836 0.011857 0.000000 0.000000 0.000000
0.000000 0.228039 0.000001 0.000000 -0.000001 0.219151 0.000000 0.000000
0.000000 0.000000 -0.006944 -0.006742 0.000000 0.000000 0.000000 0.000000
|
