NN00000 (Old style Overlap Parameters) Scandium (Sc) 1 (One atom type in this file) 16.5 0.5 (RCUT and SCREENL for 1-1 interactions) 9 (Orbitals for atom 1) 44.956 (Atomic Weight of Atom 1) 2.0 0.0 1.0 (formal spd valence occupancy for atom 1) 1.16238351491E+00 0 1 lambda (equation 7) 3.91870012358E-01 0 2 a_s (equation 9) -1.29634787515E+01 0 3 b_s (equation 9) 4.06795306581E+02 0 4 c_s (equation 9) 0.00000000000E+00 1 5 d_s (equation 9) 1.08348927468E-01 0 6 a_p (equation 9) 1.49373069682E+01 0 7 b_p (equation 9) -6.25611800552E+00 0 8 c_p (equation 9) 0.00000000000E+00 1 9 d_p (equation 9) 1.92461403887E-01 0 10 a_t2g (equation 9) -4.09037537879E-02 0 11 b_t2g (equation 9) 4.49402579337E+01 0 12 c_t2g (equation 9) 0.00000000000E+00 1 13 d_t2g (equation 9) 1.92461403887E-01 0 14 a_eg (equation 9) -4.09037537879E-02 0 15 b_eg (equation 9) 4.49402579337E+01 0 16 c_eg (equation 9) 0.00000000000E+00 1 17 d_eg (equation 9) 8.97124040812E+01 0 18 e_{ss sigma} (equation 11) (Hamiltonian) -2.00737083628E+01 0 19 f_{ss sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 20 fbar_{ss sigma} (equation 11) (Hamiltonian) 1.03023136745E+00 0 21 g_{ss sigma} (equation 11) (Hamiltonian) -5.39161013144E+00 0 22 e_{sp sigma} (equation 11) (Hamiltonian) 1.28675784925E+00 0 23 f_{sp sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 24 fbar_{sp sigma} (equation 11) (Hamiltonian) 7.90719725271E-01 0 25 g_{sp sigma} (equation 11) (Hamiltonian) -1.23867026121E-01 0 26 e_{pp sigma} (equation 11) (Hamiltonian) 1.08003474204E-01 0 27 f_{pp sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 28 fbar_{pp sigma} (equation 11) (Hamiltonian) 6.19586894188E-01 0 29 g_{pp sigma} (equation 11) (Hamiltonian) -2.38965376098E+01 0 30 e_{pp pi} (equation 11) (Hamiltonian) -8.63950569028E+00 0 31 f_{pp pi} (equation 11) (Hamiltonian) 0.00000000000E+00 1 32 fbar_{pp pi} (equation 11) (Hamiltonian) 1.14560658522E+00 0 33 g_{pp pi} (equation 11) (Hamiltonian) 5.15291702247E-01 0 34 e_{sd sigma} (equation 11) (Hamiltonian) -1.44198094814E-01 0 35 f_{sd sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 36 fbar_{sd sigma} (equation 11) (Hamiltonian) 7.61249616845E-01 0 37 g_{sd sigma} (equation 11) (Hamiltonian) 4.44491060683E-01 0 38 e_{pd sigma} (equation 11) (Hamiltonian) -1.06993295301E-01 0 39 f_{pd sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 40 fbar_{pd sigma} (equation 11) (Hamiltonian) 6.36292241119E-01 0 41 g_{pd sigma} (equation 11) (Hamiltonian) 5.24971077903E-01 0 42 e_{pd pi} (equation 11) (Hamiltonian) -2.50913562767E-02 0 43 f_{pd pi} (equation 11) (Hamiltonian) 0.00000000000E+00 1 44 fbar_{pd pi} (equation 11) (Hamiltonian) 6.55944572100E-01 0 45 g_{pd pi} (equation 11) (Hamiltonian) 9.13632118040E-01 0 46 e_{dd sigma} (equation 11) (Hamiltonian) -2.84307532830E-01 0 47 f_{dd sigma} (equation 11) (Hamiltonian) 0.00000000000E+00 1 48 fbar_{dd sigma} (equation 11) (Hamiltonian) 7.58386497676E-01 0 49 g_{dd sigma} (equation 11) (Hamiltonian) 8.09224816691E-01 0 50 e_{dd pi} (equation 11) (Hamiltonian) 3.86042591207E-01 0 51 f_{dd pi} (equation 11) (Hamiltonian) 0.00000000000E+00 1 52 fbar_{dd pi} (equation 11) (Hamiltonian) 8.67158420628E-01 0 53 g_{dd pi} (equation 11) (Hamiltonian) 1.92969161287E+02 0 54 e_{dd delta} (equation 11) (Hamiltonian) -3.97737984256E+01 0 55 f_{dd delta} (equation 11) (Hamiltonian) 0.00000000000E+00 1 56 fbar_{dd delta} (equation 11) (Hamiltonian) 1.18456912356E+00 0 57 g_{dd delta} (equation 11) (Hamiltonian) 4.81308409227E+00 0 58 e_{ss sigma} (equation 11) (Overlap) -5.79825241835E-01 0 59 f_{ss sigma} (equation 11) (Overlap) 0.00000000000E+00 1 60 fbar_{ss sigma} (equation 11) (Overlap) 7.13371112931E-01 0 61 g_{ss sigma} (equation 11) (Overlap) 2.63306892328E+04 0 62 e_{sp sigma} (equation 11) (Overlap) -5.56247483822E+03 0 63 f_{sp sigma} (equation 11) (Overlap) 0.00000000000E+00 1 64 fbar_{sp sigma} (equation 11) (Overlap) 1.35253871159E+00 0 65 g_{sp sigma} (equation 11) (Overlap) 6.97663384451E+00 0 66 e_{pp sigma} (equation 11) (Overlap) -1.72008642581E+00 0 67 f_{pp sigma} (equation 11) (Overlap) 0.00000000000E+00 1 68 fbar_{pp sigma} (equation 11) (Overlap) 7.93212130326E-01 0 69 g_{pp sigma} (equation 11) (Overlap) -1.43227299105E+01 0 70 e_{pp pi} (equation 11) (Overlap) 3.41588673792E+00 0 71 f_{pp pi} (equation 11) (Overlap) 0.00000000000E+00 1 72 fbar_{pp pi} (equation 11) (Overlap) 8.08203314871E-01 0 73 g_{pp pi} (equation 11) (Overlap) 3.70841059686E+00 0 74 e_{sd sigma} (equation 11) (Overlap) -2.31464991685E-01 0 75 f_{sd sigma} (equation 11) (Overlap) 0.00000000000E+00 1 76 fbar_{sd sigma} (equation 11) (Overlap) 6.95615231455E-01 0 77 g_{sd sigma} (equation 11) (Overlap) -3.42075733839E+02 0 78 e_{pd sigma} (equation 11) (Overlap) 6.50910836500E+01 0 79 f_{pd sigma} (equation 11) (Overlap) 0.00000000000E+00 1 80 fbar_{pd sigma} (equation 11) (Overlap) 1.03750439774E+00 0 81 g_{pd sigma} (equation 11) (Overlap) 1.25908999618E+00 0 82 e_{pd pi} (equation 11) (Overlap) -5.27343427415E-01 0 83 f_{pd pi} (equation 11) (Overlap) 0.00000000000E+00 1 84 fbar_{pd pi} (equation 11) (Overlap) 8.11349484180E-01 0 85 g_{pd pi} (equation 11) (Overlap) -3.25060484901E+01 0 86 e_{dd sigma} (equation 11) (Overlap) 8.16199763603E+00 0 87 f_{dd sigma} (equation 11) (Overlap) 0.00000000000E+00 1 88 fbar_{dd sigma} (equation 11) (Overlap) 9.54062595920E-01 0 89 g_{dd sigma} (equation 11) (Overlap) -1.91190734794E+00 0 90 e_{dd pi} (equation 11) (Overlap) 9.91202664087E-02 0 91 f_{dd pi} (equation 11) (Overlap) 0.00000000000E+00 1 92 fbar_{dd pi} (equation 11) (Overlap) 7.56434385066E-01 0 93 g_{dd pi} (equation 11) (Overlap) 3.04917914786E+01 0 94 e_{dd delta} (equation 11) (Overlap) -3.74710664681E+00 0 95 f_{dd delta} (equation 11) (Overlap) 0.00000000000E+00 1 96 fbar_{dd delta} (equation 11) (Overlap) 1.06027676158E+00 0 97 g_{dd delta} (equation 11) (Overlap)