:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00002:   2   -4.271091   -4.269789  2.00000000
:BAN00003:   3   -4.270675   -4.269789  2.00000000
:BAN00004:   4   -0.941957   -0.821600  2.00000000
:BAN00005:   5   -0.075303    0.280464  2.00000000
:BAN00006:   6    0.072838    0.280464  2.00000000
:BAN00007:   7    0.101338    0.280464  2.00000000
:BAN00008:   8    0.232322    0.346183  2.00000000
:BAN00009:   9    0.286812    0.350185  2.00000000
:BAN00010:  10    0.330445    0.389896  2.00000000
:BAN00011:  11    0.339617    0.566025  1.53058896
:BAN00012:  12    0.339617    0.566025  0.46941104
:BAN00013:  13    0.622873    1.162479  0.00000000
:BAN00014:  14    1.173685    1.803087  0.00000000
:BAN00015:  15    1.295102    1.910738  0.00000000
:BAN00016:  16    1.478640    1.931619  0.00000000
:BAN00017:  17    1.711228    1.997475  0.00000000
        Energy to separate low and high energystates:   -0.12530


:NLDA  : NUMBER OF ELECTRONS          =  22.000

:FLDA  : F E R M I - ENERGY           =   0.95029




: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          =  22.000

:FER  : F E R M I - ENERGY           =   0.53961

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    14.293855
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 
:QTL001: 0.2288 6.2204 7.8074 0.0299 0.0000 0.0000 0.0000 2.1646 5.6428 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:  0.0269 -0.8782    6.0137 -4.2535    0.0317 -0.8346    0.0037 -0.8449
        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:  0.2019  0.0953    0.2067  0.1985    7.7757  0.2985    0.0262  0.2348

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     5.913246
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,      D-EG,D-T2G 
:QTL002: 1.7319 4.1357 0.0337 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 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:  1.6724 -0.8481    0.0026 -1.9023    0.0007 -3.3052    0.0003 -3.7982
        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:  0.0595  0.2893    4.1332  0.1996    0.0330  0.2836    0.0084  0.2966

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      22.040458

:SUM  : SUM OF EIGENVALUES =         -23.699362093