:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00060: 60 0.445084 0.482819 2.00000000 :BAN00061: 61 0.450225 0.491264 2.00000000 :BAN00062: 62 0.475789 0.500980 2.00000000 :BAN00063: 63 0.483244 0.513303 2.00000000 :BAN00064: 64 0.493071 0.522347 2.00000000 :BAN00065: 65 0.497062 0.531863 2.00000000 :BAN00066: 66 0.497599 0.543362 2.00000000 :BAN00067: 67 0.502113 0.546003 2.00000000 :BAN00068: 68 0.502114 0.554322 1.89983691 :BAN00069: 69 0.541991 0.588251 0.08816339 :BAN00070: 70 0.543655 0.599480 0.01199970 :BAN00071: 71 0.566338 0.626595 0.00000000 :BAN00072: 72 0.594655 0.631788 0.00000000 :BAN00073: 73 0.605740 0.664461 0.00000000 :BAN00074: 74 0.611473 0.665890 0.00000000 :BAN00075: 75 0.615446 0.702879 0.00000000 Energy to separate low and high energystates: 0.12441 :NOE : NUMBER OF ELECTRONS = 136.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.54847 :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 2 ZZ= 26.000 Fe1 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 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 13.152243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3625 6.3827 6.3751 0.0251 2.1389 2.1386 2.1052 1.3343 1.1562 1.3350 1.2742 1.2754 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: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5018 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: 0.2839 0.2470 0.3275 0.3520 6.3121 0.4514 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ001: -0.16857 -0.10148 0.27005 2.390 :POS002: ATOM -2 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 ZZ= 26.000 Fe2 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 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 13.152182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3625 6.3827 6.3751 0.0251 2.1389 2.1386 2.1052 1.3343 1.1562 1.3349 1.2742 1.2754 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: 0.0786 -0.2977 6.0552 -3.2537 0.0630 -0.2908 0.0060 -0.5018 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: 0.2839 0.2470 0.3275 0.3520 6.3120 0.4514 0.0191 0.3601 VXX VYY VZZ UP TO R :VZZ002: -0.16615 -0.10151 0.26766 2.390 :POS003: ATOM -3 POSITION = 0.25000 0.00000 0.89550 MULTIPLICITY = 4 ZZ= 33.000 As1 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 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 12.773788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.1985 1.541510.0198 0.0116 0.5175 0.5119 0.5121 2.0056 2.0053 2.0017 2.0018 2.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1455 -0.2597 0.0129 -0.4495 9.9602 -2.0537 0.0004 -1.6276 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: 0.0530 0.3141 1.5286 0.3175 0.0596 0.4430 0.0112 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -1.10793 -0.00008 0.59081 0.51712 2.120 :POS004: ATOM -4 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 2 ZZ= 56.000 Ba1 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 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 7.051671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8871 4.9430 0.1987 0.0219 1.6582 1.6424 1.6425 0.0433 0.0399 0.0455 0.0457 0.0244 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: 1.8536 -1.5083 4.7660 -0.4249 0.0060 -0.2780 0.0010 -0.2839 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: 0.0335 0.2764 0.1771 0.3193 0.1927 0.3780 0.0209 0.3946 QXX QXY QYY QZZ UP TO R :VZZ004: -11.30488 -0.00002 5.73165 5.57323 2.500 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 136.000000 :SUM : SUM OF EIGENVALUES = -155.361707837