:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
 
 
 
 
: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 =    15.141767
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
:QTL001: 2.1056 5.6092 0.6476 6.7708 0.0000 0.0000 0.0000 0.3471 0.3005 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:  2.0071 -2.7727    5.4142 -0.6201    0.0784  0.1186    0.0300  0.1432
        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:  0.0985  0.5611    0.1950  0.6835    0.5692  0.6628    6.7408  0.7339
 
 
 
 
:POS002: AT.NR.   2 POSITION = 0.50000 0.50000 0.50000  MULTIPLICITY =  1
 
       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4
 
:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     3.645009
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G
:QTL002: 1.3857 2.2015 0.0447 0.0100 0.0000 0.0000 0.0000 0.0144 0.0304 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:  1.3497  0.1069    0.0621 -0.4998    0.0132 -0.6372    0.0035 -0.7051
        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:  0.0362  0.6230    2.1396  0.6408    0.0317  0.7420    0.0065  0.7289
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      22.000000
 
:SUM  : SUM OF EIGENVALUES =          -0.832480500