:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124224 0.178328 2.00000000 :BAN00025: 25 0.140294 0.206687 2.00000000 :BAN00026: 26 0.181359 0.244938 2.00000000 :BAN00027: 27 0.208303 0.250268 2.00000000 :BAN00028: 28 0.216047 0.296856 2.00000000 :BAN00029: 29 0.222522 0.315595 2.00000000 :BAN00030: 30 0.231422 0.347517 1.95332841 :BAN00031: 31 0.286556 0.366001 1.89427460 :BAN00032: 32 0.286617 0.370037 1.86357998 :BAN00033: 33 0.322206 0.460016 0.17747502 :BAN00034: 34 0.322966 0.484490 0.11134198 :BAN00035: 35 0.402993 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578057 0.00000000 :BAN00037: 37 0.614720 0.793148 0.00000000 :BAN00038: 38 0.626982 0.816264 0.00000000 :BAN00039: 39 0.691217 0.862970 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :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 = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3393 1.2492 1.2236 2.4091 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: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 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: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.478888 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 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: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 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: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630375 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 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 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 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: 0.1720 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129419 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520367076