PREPOT has been called for the H3 potential energy surface TK Potential energy surface parameters: Bond H-H H-H H-H Dissociation energies (kcal/mol): 109.47000 109.47000 109.47000 Equilibrium bond lengths (Angstroms): 0.74129 0.74129 0.74129 Morse beta parameters (Angstroms**-1): 1.97354 1.97354 1.97354 Pauling parameter (Angstroms): 0.26000 Gamma for the bending correction: 0.50000 RBB (Angstroms): 0.74127 D. G. Truhlar and A. Kuppermann J. Chem. Phys. 56, 2232(1984) 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 0.02262777035824 Derivative 0.01753668775 -0.01425211962 0.00000000000 Derivative 0.00187889233 0.00218006306 0.00000000000 Derivative -0.01941558008 0.01207205656 0.00000000000