:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5


:NLDA  : NUMBER OF ELECTRONS          =  41.000

:FLDA  : F E R M I - ENERGY           =   0.00000




:POS001: AT.NR.   1 POSITION = 0.50000 0.50000 0.50000  MULTIPLICITY =  1

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




: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




:POS003: AT.NR.  -3 POSITION = 0.50000 0.50000 0.50000  MULTIPLICITY =  3

       LMMAX  6
       LM=   0 0  2 0  4 0  4 4  6 0  6 4


:NOE  : NUMBER OF ELECTRONS          =  41.000

:FER  : F E R M I - ENERGY           =   0.67320

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    10.394137
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 2.1089 6.0444 2.1800 0.0499 0.0000 0.0000 0.0000 1.1551 1.0248 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:  2.0059 -4.2415    5.8610 -2.3515    0.0851 -0.7165    0.0074 -0.7140
        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:  0.1030  0.1797    0.1833  0.2441    2.0948  0.3714    0.0424  0.2885

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     7.882169
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 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:  1.9536 -1.8741    5.4599 -0.5616    0.0082 -0.7238    0.0020 -0.7141
        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:  0.0436  0.3556    0.1839  0.3666    0.2012  0.3348    0.0236  0.3140

:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     5.376776
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ 
:QTL003: 1.6212 3.7386 0.0129 0.0032 1.1781 2.5605 0.0000 0.0055 0.0006 0.0008 0.0060 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:  1.5961 -0.7355    0.0186 -1.2797    0.0037 -1.8795    0.0010 -2.3351
        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:  0.0251  0.2770    3.7200  0.2917    0.0092  0.4025    0.0022  0.3132
:VZZ003: EFG INSIDE SPHERE   3 =     6.223884      UP TO R =   1.65000

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      40.977126

:SUM  : SUM OF EIGENVALUES =         -28.423798463

:XSUM : SUM OF EIGENVALUES =         -35.808251916