PREPOT called for NaH2 5g PES. Development version. Modified 1994-10-5. ======================== NaH2 - U11 potential ======================== dt2 = 2.885656E-02 ret2 = 1.237624E+00 betat2 = 1.038036E+01 y90c1 = 6.279847E+00 y90c2 = 3.849003E-03 y90c3 = 5.546257E+00 y90c4 = 5.573967E-01 y0c1 = 1.060311E+01 y0c2 = 6.058605E-03 y0c3 = 4.573378E+00 y0c4 = 5.182708E-01 ads1 = 8.000000E-02 ars1 = 5.015440E+00 abs1 = 7.536929E-01 cds1 = 1.323042E+00 crs1 = 4.000000E+00 cbs1 = 5.407000E-01 swa = 7.000000E-01 swr0 = 6.500000E+00 swa2 = 1.100000E+00 swr20 = 1.900000E+00 c2a = 1.500000E+00 c2b = 1.000000E+00 c2c = 1.500000E-01 ====================================================================== ============================ NaH2 - U12 coupling ============================= ampn= 2.35737E-01 ampp= 1.51495E+00 ampe= 5.02448E-01 ampr= 4.05992E+00 erln= 2.30065E+02 erlp= 7.10000E-02 erle= 3.46985E+00 erlr= 8.95373E-01 ersn= 2.00000E+00 ersp= 1.16830E+01 erse= 4.54595E+01 ersr= -2.38193E+00 rmxn= 2.33484E+00 rmxp= 2.62222E+00 rmxe= 2.04524E+01 rmxr= 1.98942E+00 ============================================================================== ======================== NaH2 - U22 potential ========================= y90d1 = 1.372065E-02 y90r1 = 7.233552E+00 y90b1 = 5.127734E-01 y90d2 = 1.106187E+00 y90r2 = 2.002516E+00 y90b2 = 9.514887E-01 y90swa = 8.721160E-01 y90swr0 = 8.194467E+00 y0d1 = 2.417800E-01 y0r1 = 3.708055E+00 y0b1 = 6.960127E-01 y0d2 = 8.870172E-01 y0r2 = 2.300265E+00 y0b2 = 8.497374E-01 y0swa = 6.143930E-01 y0swr0 = 9.006323E+00 c1s1 = 2.614452E+02 c2s1 = -3.155166E-04 c3s1 = -1.785467E+00 c4s1 = -3.548074E+00 c5s1 = 3.356766E-01 c6s1 = -7.621511E-01 c2a = 8.000000E-01 c2b = 8.000000E-01 c2c = 1.500000E-01 a0g1 = -8.210245E-02 b0g1 = 4.658698E+00 r0g1 = 4.552860E+00 a0g2 = 3.546427E-02 b0g2 = 6.456787E-01 r0g2 = 6.332225E+00 a0g3 = -1.562327E-02 b0g3 = 1.170537E-01 r0g3 = 1.097310E+01 a90g1 = -9.929297E-02 b90g1 = 4.367220E+00 r90g1 = 4.402447E+00 a90g2 = 4.696181E-02 b90g2 = 5.470459E-01 r90g2 = 6.289526E+00 a90g3 = -1.219900E-02 b90g3 = 1.002291E-02 r90g3 = 1.118725E+01 ======================================================================= P. Halvick, D. G. Truhlar, J. Chem. Phys. 96, 2895(1992); E 100, 4718(1994) MAX. AND ACTUAL NO. OF EXCITED SURFACES: 1 1 MAX. AND ACTUAL ORDER OF DERIVATIVES: 0 0 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 Na Na Atom 2 is H H Atom 3 is H H Atom 1 Na 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 Na 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 0.29806753152145 1th Excited State Energy 0.217311901795999 1-2 Coupling Energy 0.400681327692193E-02