SUBSYSTEM : 1 ------------------ 1 2 3 4 LOCALIZATION REGION : 1 ---------------------------- 1 EIGENVALUES [Eh] AND OCCUPANCIES ---------------------------------- -0.7036160455 2.0000000000 -0.3813750064 2.0000000000 -0.3813734945 2.0000000000 -0.2634751222 2.0000000000 0.3725047451 0.0000000000 0.3725175619 0.0000000000 0.6372862815 0.0000000000 MULLIKEN POPULATIONS AND NET ATOMIC CHARGES --------------------------------------------- 1 5.6844847252 -0.6844847252 2 0.7718389471 0.2281610529 3 0.7718390408 0.2281609592 4 0.7718372868 0.2281627132 DIPOLE MOMENT [a.u.] ---------------------- x y z 0.1582655989 0.2744548179 0.3536203431 NORM : 0.4747849976 DIPOLE MOMENT [Debye] ----------------------- x y z 0.4022710243 0.6975945594 0.8988132521 NORM : 1.2067830826 ENERGY CONTRIBUTION [Eh] -------------------------- ENERGY H0 = -3.6070316761 ENERGY SCC = 0.0063050869 ENERGY 3RD = -0.0031791605 TOTAL ELECTRONIC ENERGY = -3.6039057496 REPULSIVE ENERGY = 0.0701677042 TOTAL ENERGY = -3.5337380454