PREPOT has been called for the H3 potential energy surface PK2 Potential energy surface parameters: D1 0.17443290 D3 0.07227797 EPS -0.64310785 DEL 1.03632236 RE 1.40083000 ALPH 1.04435000 BETA 1.00012200 FKAP 0.60000000 GAM 0.65000000 R. N. Porter and M. Karplus J. Chem. Phys. 40, 1105(1964) MAX. AND ACTUAL NO. OF EXCITED SURFACES: 0 0 MAX. AND ACTUAL ORDER OF DERIVATIVES: 1 1 The potential routine in POTLIB assumes a default labeling of the atoms. The user has made the following selection of atomic labels: DEFAULT USER-SELECTED Atom 1 is H H Atom 2 is H H Atom 3 is H H Atom 1 H is a member of Reactant #1 Atom 2 H is a member of Reactant #2 Atom 3 H is a member of Reactant #2 The Potential Energy is Zero for the following geometric arrangement: The reactants are at their equilibrium geometries, widely separated. Reactant #1 H Reactant #2 H H The default units are: BOHR FOR DISTANCE HARTREE FOR ENERGY The user has chosen units : BOHR FOR DISTANCE HARTREE FOR ENERGY To reset the zero-of-energy, assign a non-zero value to the variable ANUZERO. The value of ANUZERO will be SUBTRACTED from the energy calculated by this routine. GS Energy 0.02145556400182 Derivative 0.01893827481 -0.01417329107 0.00000000000 Derivative -0.02795185047 0.00039212407 0.00000000000 Derivative 0.00901357566 0.01378116700 0.00000000000