:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181195 0.227198 2.00000000 :BAN00039: 39 0.206488 0.284444 2.00000000 :BAN00040: 40 0.227725 0.285152 2.00000000 :BAN00041: 41 0.262563 0.317232 2.00000000 :BAN00042: 42 0.284722 0.353010 2.00000000 :BAN00043: 43 0.288588 0.387963 2.00000000 :BAN00044: 44 0.291072 0.398922 2.00000000 :BAN00045: 45 0.347757 0.422980 1.91148027 :BAN00046: 46 0.347757 0.422980 1.87326903 :BAN00047: 47 0.377713 0.509035 0.11844719 :BAN00048: 48 0.377912 0.523393 0.09680351 :BAN00049: 49 0.469489 0.615400 0.00000000 :BAN00050: 50 0.469489 0.615400 0.00000000 :BAN00051: 51 0.658927 0.741122 0.00000000 :BAN00052: 52 0.675961 0.760192 0.00000000 :BAN00053: 53 0.716590 0.785639 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 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 = 0.25000 0.75000 0.00000 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 = 0.25000 0.75000 0.00000 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 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3063 1.2547 1.1963 2.4317 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: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 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: 0.3030 0.1665 0.3791 0.1997 6.1159 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.023410 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 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: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3621 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: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.385832 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 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: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 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: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028502 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 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: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 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: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324756 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914400171