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 -0.008650 0.000000 0.000000 0.000000
-0.020838 0.000000 0.000000 0.000000 0.000000 -0.002372 -0.029106 0.000000
0.000000 0.000000 0.000000 -0.265604 0.000000 0.000000 0.000000 -0.374280
0.000000 0.000000 0.000000 0.000000 -0.017534 0.002184 0.000000 0.000000
0.000000 0.000000 0.310984 0.000000 -0.000001 -0.000001 0.446597 0.000000
0.000000 0.000000 0.000000 0.002484 0.009139 0.000000 0.000000 0.000000
0.000000 0.210083 0.000000 0.000000 0.000000 0.304094 0.000000 0.000000
0.000000 0.000000 -0.009134 -0.009510 0.000000 0.000000 0.000000 0.000000
-0.108154 0.000000 0.000000 0.000001 -0.201694 0.000000 0.000000 0.000000
0.000000 0.026138 0.007115 0.000000 0.000000 0.000000 0.000000 -0.145373
0.000000 0.000000 0.000000 -0.257937 0.000000 0.000000 0.000000 0.000000
-0.006784 0.016100 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.014330 0.000000 -0.000001 0.000001 0.015293 0.000000 0.000000 0.000000
0.000000 0.014507 0.020015 0.000000 0.000000 0.000000 0.000000 -0.177460
0.000001 0.000001 0.000001 -0.265138 0.000000 0.000000 0.000000 0.000000
-0.018274 -0.008728 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.295555 0.000000 -0.000002 -0.000002 0.457043 0.000000
0.000000 0.000000 0.000000 -0.015030 -0.001360 0.000000 0.000000 0.000000
0.000000 -0.126751 0.000000 0.000000 -0.000001 -0.204376 0.000000 0.000000
0.000000 0.000000 -0.008571 -0.013680 0.000000 -0.000002 0.000000 0.000001
|
