: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 =    15.068491
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
:QTL001: 2.0762 5.6040 0.5139 6.8664 0.0000 0.0000 0.0000 0.2659 0.2481 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:  1.9863 -2.8540    5.4083 -0.6769    0.0337 -0.2267    0.0126 -0.2066
        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:  0.0901  0.4615    0.1957  0.5781    0.4803  0.5723    6.8537  0.6979
 
 
 
 
: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 =     4.899696
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G
:QTL002: 1.6446 3.2063 0.0378 0.0088 0.0000 0.0000 0.0000 0.0122 0.0256 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:  1.6268 -0.2238    0.0479 -0.6774    0.0103 -0.7190    0.0028 -0.7648
        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:  0.0177  0.5388    3.1583  0.5366    0.0276  0.6941    0.0061  0.6871
 
:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      23.000000
 
:SUM  : SUM OF EIGENVALUES =          -2.105542101