PREPOT has been called for the FH2 extended-LEPS plus three-center term potential energy surface no. 5Z Potential energy surface parameters: Bond F-H H-H H-F Dissociation energies (kcal/mol): 141.19600 109.44900 141.19600 Equilibrium bond lengths (Angstroms): 0.91700 0.74190 0.91700 Morse beta parameters (Angstroms**-1): 2.21870 1.94200 2.21870 HH Sato parameter fit FH Sato parameter fit A = 1.26000E+00 ZFH0 = 1.32500E-01 A1 = 3.95000E-02 ZA = 7.46400E-02 A2 = 2.01000E-01 ZB = -4.45353E-02 B = 1.60000E+00 C1 = 1.15000E-04 C = 0.00000E+00 C2 = -6.00000E-06 D = 0.00000E+00 C3 = 1.60000E-02 F = 0.00000E+00 C4 = 5.00000E-04 G = 2.00000E-01 C5 = 6.90000E-04 BET = -1.01168E-01 C6 = 3.30800E-02 BETP = -4.61830E-01 Parameters for the three-center term: C3C = 0.20508E+00 ALF = 0.18000E+00 ALFP = 0.78000E-01 ALFT = 0.21400E+01 P3C = 0.95000E+00 Q3C = 0.48000E+00 Unpublished MAX.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 F F Atom 2 is H H Atom 3 is H H Atom 1 F 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 F 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 0.01919528518678 Derivative 0.04263657865 -0.00472869741 0.00000000000 Derivative 0.06063347290 -0.04290761556 0.00000000000 Derivative -0.10327005155 0.04763631297 0.00000000000