:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.387738 0.418043 2.00000000 :BAN00061: 61 0.400412 0.433017 2.00000000 :BAN00062: 62 0.414960 0.435679 2.00000000 :BAN00063: 63 0.417186 0.449993 2.00000000 :BAN00064: 64 0.418317 0.455299 2.00000000 :BAN00065: 65 0.426157 0.470118 2.00000000 :BAN00066: 66 0.427623 0.473283 2.00000000 :BAN00067: 67 0.437550 0.480604 2.00000000 :BAN00068: 68 0.438188 0.496259 1.93505362 :BAN00069: 69 0.478506 0.570007 0.06301515 :BAN00070: 70 0.483999 0.574837 0.00193123 :BAN00071: 71 0.508644 0.599036 0.00000000 :BAN00072: 72 0.515436 0.605199 0.00000000 :BAN00073: 73 0.536461 0.632379 0.00000000 :BAN00074: 74 0.546546 0.634713 0.00000000 :BAN00075: 75 0.585634 0.694099 0.00000000 Energy to separate low and high energystates: 0.10552 :NLDA : NUMBER OF ELECTRONS = 136.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.48474 :POS001: AT.NR. -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 13 LM= 0 0 2 0 2 2 -3 2 4 0 4 2 4 4 -5 2 -5 4 6 0 6 2 6 4 6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY = 0.57303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.218226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3964 6.4296 5.3589 0.0263 2.1513 2.1552 2.1231 1.1462 1.0662 1.0474 1.1089 0.9901 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: 0.0878 -0.2987 6.0619 -3.3381 0.0755 -0.2824 0.0062 -0.4999 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: 0.3086 0.2527 0.3677 0.2886 5.2834 0.4250 0.0201 0.3302 VXX VYY VZZ UP TO R :VZZ001: -0.91042 0.35085 0.55957 2.390 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.900293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3925 6.4258 7.0489 0.0263 2.1548 2.1503 2.1207 1.4354 1.2804 1.5074 1.3935 1.4322 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: 0.0879 -0.2987 6.0619 -3.3384 0.0755 -0.2823 0.0062 -0.4998 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: 0.3046 0.2549 0.3639 0.2892 6.9733 0.4007 0.0201 0.3287 VXX VYY VZZ UP TO R :VZZ002: -0.68443 -0.75479 1.43923 2.390 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.810685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1950 1.586010.0171 0.0103 0.5288 0.5274 0.5299 2.0047 2.0042 2.0024 2.0021 2.0036 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: 1.1190 -0.2595 0.0175 -0.3874 9.9597 -2.0347 0.0004 -1.5533 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: 0.0760 0.2859 1.5686 0.2900 0.0574 0.3941 0.0099 0.4153 QXX QXY QYY QZZ UP TO R :VZZ003: -0.25712 2.62422 0.44159 -0.18446 2.120 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.058527 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8877 4.9416 0.2043 0.0240 1.6553 1.6431 1.6432 0.0442 0.0408 0.0468 0.0460 0.0265 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: 1.8527 -1.4806 4.7515 -0.3985 0.0053 -0.2760 0.0009 -0.2769 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: 0.0350 0.2802 0.1902 0.2849 0.1990 0.3435 0.0231 0.3947 QXX QXY QYY QZZ UP TO R :VZZ004: -8.80604 -0.81144 4.40571 4.40034 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 135.999996 :SUM : SUM OF EIGENVALUES = -157.896113905