li1_1.log: SCF Done: E(UHF) = -7.43123581477 A.U. after 5 cycles li1_1.log: Population analysis using the SCF density. li1_2.log: SCF N**3 symmetry information disabled. li1_2.log: SCF Done: E(UHF) = -7.41152774711 A.U. after 7 cycles li1_2.log: Population analysis using the SCF density. li1_3.log: SCF N**3 symmetry information disabled. li1_3.log: SCF Done: E(UHF) = -7.23547988063 A.U. after 5 cycles li1_3.log: Population analysis using the SCF density. li1_roh.log: SCF Done: E(ROHF) = -7.43123496323 A.U. after 5 cycles li1_roh.log: Population analysis using the SCF density. li1_4.log: SCF N**3 symmetry information disabled. li1_4.log: SCF Done: E(UHF) = -7.21441752689 A.U. after 9 cycles li1_1.log: Alpha occ. eigenvalues -- -2.47748 -0.19576 li1_1.log: Alpha virt. eigenvalues -- 0.03733 0.03733 0.03733 0.19670 0.20584 li1_1.log: Alpha virt. eigenvalues -- 0.20584 0.20584 li1_1.log: Beta occ. eigenvalues -- -2.46108 li1_1.log: Beta virt. eigenvalues -- 0.03219 0.07153 0.07153 0.07153 0.23322 li1_1.log: Beta virt. eigenvalues -- 0.23322 0.23322 0.23715 li1_2.log: Alpha occ. eigenvalues -- -2.24472 0.00041 li1_2.log: Alpha virt. eigenvalues -- 0.20201 0.20201 0.21774 0.37386 0.39848 li1_2.log: Alpha virt. eigenvalues -- 0.39848 0.41247 li1_2.log: Beta occ. eigenvalues -- -2.24472 0.00041 li1_2.log: Beta virt. eigenvalues -- 0.20201 0.20201 0.21774 0.37386 0.39848 li1_2.log: Beta virt. eigenvalues -- 0.39848 0.41247 li1_3.log: Alpha occ. eigenvalues -- -2.79253 li1_3.log: Alpha virt. eigenvalues -- -0.19570 -0.12454 -0.12454 -0.12454 0.01560 li1_3.log: Alpha virt. eigenvalues -- 0.01560 0.01560 0.03003 li1_3.log: Beta occ. eigenvalues -- -2.79241 li1_3.log: Beta virt. eigenvalues -- -0.19572 -0.12454 -0.12454 -0.12454 0.01560 li1_3.log: Beta virt. eigenvalues -- 0.01560 0.01560 0.03002 li1_roh.log: Alpha occ. eigenvalues -- -2.46657 -0.05054 li1_roh.log: Alpha virt. eigenvalues -- 0.04945 0.04945 0.04945 0.20620 0.21424 li1_roh.log: Alpha virt. eigenvalues -- 0.21424 0.21424 li1_4.log:Unable to determine electronic state: an orbital has unidentified symmetry. li1_4.log: Alpha occ. eigenvalues -- -2.09867 0.12779 0.19209 li1_4.log: Alpha virt. eigenvalues -- 0.32700 0.34424 0.51828 0.53887 0.54306 li1_4.log: Alpha virt. eigenvalues -- 0.55807 li1_4.log: Beta occ. eigenvalues -- -2.09843 0.16122 li1_4.log: Beta virt. eigenvalues -- 0.34002 0.35710 0.36099 0.52969 0.54600 li1_4li1_3.log: Beta virt. eigenvalues -- 0.55646 0.56061 ################################################################ IP litio KOOPMAN con relajacion (E(N-1)-E(N)) 0,19576 0,195755934 AE litio KOOPMAN con relajacion (E(N)-E(N+1)) -0,03733 - 0,019708068