***** Potential Energy Surface *****

    ClHCl BCMR LEPS potential energy surface

    Parameters:
    Bond                                     Cl-H        H-Cl      Cl-Cl
    Dissociation energies (kcal/mol):       106.47700  106.47700   57.98300
    Equilibrium bond lengths (Angstroms):     1.27500    1.27500    1.98800
    Morse beta parameters (Angstroms**-1):    1.86800    1.86800    2.00200
    Sato parameters:                          0.11500    0.11500    0.11500

 *****


  D. K. Bondi, J. N. L. Connor, J. Manz, J. Romelt                           
  J. Mol. Phys. 50, 467(1983)                                                
  S. Sato                                                                    
  J. Chem. Phys. 592, 2465(1955)                                             
                                                                             


   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       Cl                                  Cl
  Atom  2 is       H                                   H 
  Atom  3 is       Cl                                  Cl


  Atom  1  Cl is a member of Reactant #1
  Atom  2  H  is a member of Reactant #2
  Atom  3  Cl 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
  Cl

  Reactant #2
  H Cl

  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         0.83164304396960

  Derivative          0.60731362293    -0.63566048810     0.00000000000
  Derivative          1.03363411242     0.30442843564     0.00000000000
  Derivative         -1.64094773535     0.33123205246     0.00000000000