FOR CASE R(O-O) = 2.8 ANGSTROMS
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 0.0000000000
H 1.0 0.9423113892 0.0911090573 0.0000000000
H 1.0 -0.3688913588 0.8669827089 0.0000000000
O 8.0 2.8000000000 0.0000000000 0.0000000000
H 1.0 3.1868911641 -0.4043479762 -0.7604927911
H 1.0 3.1868911641 -0.4043479762 0.7604927911
INTERNUCLEAR DISTANCES (ANGS)
O H H O
1 O 0.0000000 0.9467057 * 0.9421995 * 2.8000000 *
2 H 0.9467057 * 0.0000000 1.5235592 * 1.8599215 *
3 H 0.9421995 * 1.5235592 * 0.0000000 3.2853510
4 O 2.8000000 * 1.8599215 * 3.2853510 0.0000000
5 H 3.3012304 2.4211496 * 3.8520411 0.9442094 *
6 H 3.3012304 2.4211496 * 3.8520411 0.9442094 *
H H
1 O 3.3012304 3.3012304
2 H 2.4211496 * 2.4211496 *
3 H 3.8520411 3.8520411
4 O 0.9442094 * 0.9442094 *
5 H 0.0000000 1.5209856 *
6 H 1.5209856 * 0.0000000
* ... LESS THAN 3.000
