FOR CASE R(O-O) = 3.0 ANGSTROMS
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.9472592553 0.0313998991 0.0000000000
H 1.0 -0.3045507200 0.8919951286 0.0000000000
O 8.0 3.0000000000 0.0000000000 0.0000000000
H 1.0 3.4155912807 -0.3750447436 -0.7600634895
H 1.0 3.4155912807 -0.3750447436 0.7600634895
INTERNUCLEAR DISTANCES (ANGS)
O H H O
1 O 0.0000000 0.9477795 * 0.9425532 * 3.0000000 *
2 H 0.9477795 * 0.0000000 1.5190959 * 2.0529809 *
3 H 0.9425532 * 1.5190959 * 0.0000000 3.4228220
4 O 3.0000000 * 2.0529809 * 3.4228220 0.0000000
5 H 3.5191787 2.6144898 * 4.0028169 0.9439657 *
6 H 3.5191787 2.6144898 * 4.0028169 0.9439657 *
H H
1 O 3.5191787 3.5191787
2 H 2.6144898 * 2.6144898 *
3 H 4.0028169 4.0028169
4 O 0.9439657 * 0.9439657 *
5 H 0.0000000 1.5201270 *
6 H 1.5201270 * 0.0000000
* ... LESS THAN 3.000
