:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00004: 4 -0.620962 -0.523670 1.00000000 :BAN00005: 5 -0.458949 -0.321940 1.00000000 :BAN00006: 6 -0.458949 -0.321940 1.00000000 :BAN00007: 7 -0.415424 -0.321940 1.00000000 :BAN00008: 8 -0.415424 -0.321940 1.00000000 :BAN00009: 9 0.575496 0.760796 1.00000000 :BAN00010: 10 0.575496 0.760796 1.00000000 :BAN00011: 11 0.650747 0.816645 0.97045707 :BAN00012: 12 0.650747 0.816645 0.97045707 :BAN00013: 13 0.780090 0.833508 0.02954293 :BAN00014: 14 0.780090 0.833508 0.02954293 :BAN00015: 15 0.816693 0.836734 0.00000000 :BAN00016: 16 0.816693 0.836734 0.00000000 :BAN00017: 17 0.835667 0.852030 0.00000000 :BAN00018: 18 0.835667 0.852030 0.00000000 :BAN00019: 19 0.846411 0.877581 0.00000000 Energy to separate low and high energystates: 0.52550 :NOE : NUMBER OF ELECTRONS = 12.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.79869 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.097297 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9129 -1.7224 5.1738 -0.4670 0.0066 -0.4678 0.0020 -0.4670 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1007 0.6978 0.0842 0.7332 0.8770 0.7200 0.9386 0.7640 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 12.000000 :SUM : SUM OF EIGENVALUES = -3.343402362