:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479792 0.514267 2.00000000 :BAN00037: 37 0.488526 0.521963 2.00000000 :BAN00038: 38 0.504590 0.553750 2.00000000 :BAN00039: 39 0.522348 0.561075 2.00000000 :BAN00040: 40 0.532359 0.561186 2.00000000 :BAN00041: 41 0.540000 0.572422 2.00000000 :BAN00042: 42 0.544779 0.577964 2.00000000 :BAN00043: 43 0.554721 0.583342 2.00000000 :BAN00044: 44 0.557795 0.586929 2.00000000 :BAN00045: 45 0.575202 0.669123 1.61697444 :BAN00046: 46 0.594323 0.684061 0.38300967 :BAN00047: 47 0.655936 0.804184 0.00000000 :BAN00048: 48 0.699858 0.804506 0.00000000 :BAN00049: 49 0.904625 0.951720 0.00000000 :BAN00050: 50 0.904625 0.952388 0.00000000 :BAN00051: 51 0.948598 0.956371 0.00000000 Energy to separate low and high energystates: 0.06650 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61093 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 90.000 :FER : F E R M I - ENERGY = 0.69038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.410541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1894 0.0145 2.0243 4.0502 0.0000 1.7655 2.9775 2.4464 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: 0.0237 -0.6690 5.9510 -4.1402 0.0513 -0.5870 0.0022 -0.5898 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: 0.1062 0.2458 0.1235 0.3989 7.1381 0.5145 0.0123 0.3916 :VZZ001: EFG INSIDE SPHERE 1 = -0.039919 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.400957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1797 0.0145 2.0243 4.0502 0.0000 1.7660 2.9712 2.4425 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: 0.0237 -0.6690 5.9510 -4.1410 0.0514 -0.5870 0.0022 -0.5898 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: 0.1063 0.2457 0.1235 0.3984 7.1283 0.5241 0.0123 0.3912 :VZZ002: EFG INSIDE SPHERE 2 = -0.234801 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 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 :EPL003: 1.8912 -1.6062 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3374 0.3023 0.3847 0.3592 0.3575 0.1518 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 4.222859 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760123 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0025 0.0253 0.0068 1.3659 1.3017 1.3349 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7433 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: 0.0348 0.4296 3.9656 0.3729 0.0208 0.4954 0.0059 0.4685 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60927 -4.60339 2.70273 -0.09345 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004688 :SUM : SUM OF EIGENVALUES = -48.040147843