:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244137 2.00000000 :BAN00031: 31 0.222356 0.268993 2.00000000 :BAN00032: 32 0.235887 0.334361 2.00000000 :BAN00033: 33 0.265586 0.334361 2.00000000 :BAN00034: 34 0.273654 0.348352 2.00000000 :BAN00035: 35 0.288051 0.376560 2.00000000 :BAN00036: 36 0.299038 0.393908 1.93044822 :BAN00037: 37 0.338924 0.422994 1.89574264 :BAN00038: 38 0.339375 0.429735 1.86918817 :BAN00039: 39 0.369641 0.524381 0.19857788 :BAN00040: 40 0.370205 0.554712 0.10604310 :BAN00041: 41 0.440070 0.662222 0.00000000 :BAN00042: 42 0.440108 0.679843 0.00000000 :BAN00043: 43 0.601610 0.820723 0.00000000 :BAN00044: 44 0.605798 0.839690 0.00000000 :BAN00045: 45 0.631690 0.911818 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88792 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2513 0.0254 2.1569 4.3516 0.0000 1.3161 1.2585 1.2127 2.4641 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: 0.1642 -0.2508 6.0966 -3.4379 0.0149 -0.5055 0.0044 -0.6612 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: 0.2797 0.1796 0.4119 0.2135 6.2364 0.3249 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.223840 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 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: 0.6191 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0195 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: 0.3833 0.1354 1.0525 0.2177 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.174850 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 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: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4364 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: 0.2369 0.1913 0.3361 0.2218 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117954 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305683596