:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383792 0.448623 2.00000000 :BAN00029: 29 0.400775 0.452724 2.00000000 :BAN00030: 30 0.424964 0.462715 2.00000000 :BAN00031: 31 0.452259 0.477839 2.00000000 :BAN00032: 32 0.464405 0.522847 2.00000000 :BAN00033: 33 0.491542 0.550233 2.00000000 :BAN00034: 34 0.492903 0.585407 1.99856798 :BAN00035: 35 0.521081 0.585407 1.99728973 :BAN00036: 36 0.530359 0.599271 1.77835195 :BAN00037: 37 0.550632 0.708026 0.12065147 :BAN00038: 38 0.552099 0.738365 0.10513886 :BAN00039: 39 0.627594 0.788717 0.00000000 :BAN00040: 40 0.628019 0.800616 0.00000000 :BAN00041: 41 0.791623 0.876966 0.00000000 :BAN00042: 42 0.812493 0.878140 0.00000000 :BAN00043: 43 0.856725 0.884142 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08367 :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 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 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 = 72.000 :FER : F E R M I - ENERGY = 0.65473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1088 0.0247 2.0967 4.2801 0.0000 1.2483 1.2977 1.0873 2.4754 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: 0.0972 -0.1871 6.0593 -3.2712 0.0905 -0.1326 0.0051 -0.1675 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: 0.2546 0.4009 0.3175 0.4107 6.0184 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.742430 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 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: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9304 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: 0.0806 0.4132 1.6704 0.4122 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.373605 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418939 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 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: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 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: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300641 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446327 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 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 :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3484 0.3605 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.137733 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384249547