:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00012:  12    0.495227    0.727603  1.00000000
:BAN00013:  13    0.660663    0.752515  1.00000000
:BAN00014:  14    0.660663    0.752515  1.00000000
:BAN00015:  15    0.668960    0.812175  1.00000000
:BAN00016:  16    0.668960    0.812175  1.00000000
:BAN00017:  17    0.788553    0.821565  1.00000000
:BAN00018:  18    0.788553    0.821565  1.00000000
:BAN00019:  19    0.815614    0.908771  0.87586565
:BAN00020:  20    0.815614    0.908771  0.87586565
:BAN00021:  21    0.826488    0.908771  0.62413435
:BAN00022:  22    0.826488    0.908771  0.62413435
:BAN00023:  23    0.896949    0.909135  0.00000000
:BAN00024:  24    0.896949    0.909135  0.00000000
:BAN00025:  25    0.907808    1.012979  0.00000000
:BAN00026:  26    0.907808    1.012979  0.00000000
:BAN00027:  27    0.911620    1.012979  0.00000000
        Energy to separate low and high energystates:    0.44523


:NLDA  : NUMBER OF ELECTRONS          =  21.000

:FLDA  : F E R M I - ENERGY           =   1.33757




: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




:POS002: AT.NR.   2 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY =  1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4


:NOE  : NUMBER OF ELECTRONS          =  21.000

:FER  : F E R M I - ENERGY           =   0.81504

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    13.976611
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 2.0924 5.5408 0.7208 5.6145 0.0000 0.0000 0.0000 0.4162 0.3210 0.0000 0.0000 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:  1.9986 -2.5872    5.3266 -0.6473    0.0776  0.1621    0.0272  0.1934
        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:  0.0938  0.6734    0.2142  0.7035    0.6433  0.6912    5.5873  0.8247

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     4.275531
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.5421 2.6171 0.0838 0.0235 0.0000 0.0000 0.0000 0.0546 0.0463 0.0000 0.0000 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:  1.4935  0.1419    0.1061 -0.3621    0.0282 -0.5180    0.0092 -0.6216
        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:  0.0486  0.6837    2.5111  0.6825    0.0556  0.7818    0.0143  0.7769

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      21.000000

:SUM  : SUM OF EIGENVALUES =          -0.685766483