FH molecule ----------- =========== label atoms charge cont basis ------------------------------------------ X 1 9.0 5 [2s1p] H 1 1.0 1 [1s] ------------------------------------------ total: 2 10.0 6 ------------------------------------------ Number of electrons : 10 Orbital occupations : 5 Hartree-Fock orbital energies. : -25.93409651 -1.39796465 -0.46622581 -0.46622581 -0.38147443 0.18888829 E(LUMO) : 0.18888829 au (symmetry 1) - E(HOMO) : -0.38147443 au (symmetry 1) ------------------------------------------ gap : 0.57036272 au (#6) 0.18888829 | (#5) -0.38147443 (1sF,2pxF,1sH) | (#3,4) -0.46622581 -0.46622581 (2pyF, 2pzF : Sym/Asym) | | (#2) -1.39796465 (2sF) | | | | | (#1) -25.93409651 (1sF) Molecular orbitals : --------------------- Orbital 1 2 3 4 5 6 (occ) (occ) (occ) (occ) (occ) (virt) 1 F :1s -0.9951 -0.2623 0.0000 0.0000 0.0267 0.0288 2 F :1s -0.0199 1.0199 -0.0000 -0.0000 -0.1331 -0.1457 3 F :2px -0.0005 0.0031 0.0000 0.0000 0.6921 -0.7330 4 F :2py 0.0000 -0.0000 -0.9973 -0.0734 0.0000 -0.0000 5 F :2pz -0.0000 0.0000 -0.0734 0.9973 -0.0000 0.0000 6 H :1s 0.0014 0.0569 0.0000 0.0000 0.6439 0.7855 ============================================================== ====================================================================== ====================================================================== ====================================================================== ====================================================================== ======================================================================