:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125063 0.178404 2.00000000 :BAN00025: 25 0.140748 0.207457 2.00000000 :BAN00026: 26 0.182007 0.245682 2.00000000 :BAN00027: 27 0.209228 0.251967 2.00000000 :BAN00028: 28 0.217517 0.298511 2.00000000 :BAN00029: 29 0.223685 0.316667 2.00000000 :BAN00030: 30 0.231991 0.349433 1.95508191 :BAN00031: 31 0.288375 0.367044 1.88939727 :BAN00032: 32 0.288451 0.371072 1.86209766 :BAN00033: 33 0.323912 0.460611 0.18035145 :BAN00034: 34 0.324663 0.484720 0.11307171 :BAN00035: 35 0.404341 0.578005 0.00000000 :BAN00036: 36 0.404365 0.578134 0.00000000 :BAN00037: 37 0.614601 0.793006 0.00000000 :BAN00038: 38 0.626755 0.816521 0.00000000 :BAN00039: 39 0.691344 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156142 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3567 1.2639 1.2160 2.3906 0.0000 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: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 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: 0.3190 0.0976 0.4138 0.1358 6.1568 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.506852 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772216 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131020 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525291944