:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.394856 0.425577 2.00000000 :BAN00039: 39 0.410919 0.458023 2.00000000 :BAN00040: 40 0.413911 0.458023 2.00000000 :BAN00041: 41 0.468617 0.539400 2.00000000 :BAN00042: 42 0.506846 0.569409 2.00000000 :BAN00043: 43 0.515657 0.596361 2.00000000 :BAN00044: 44 0.515657 0.612572 1.95798942 :BAN00045: 45 0.567100 0.623938 1.92999319 :BAN00046: 46 0.567100 0.623938 1.84551234 :BAN00047: 47 0.598452 0.694143 0.15852861 :BAN00048: 48 0.599126 0.699806 0.10797643 :BAN00049: 49 0.673328 0.760803 0.00000000 :BAN00050: 50 0.673328 0.778210 0.00000000 :BAN00051: 51 0.767932 0.815402 0.00000000 :BAN00052: 52 0.782485 0.817958 0.00000000 :BAN00053: 53 0.812348 0.825056 0.00000000 Energy to separate low and high energystates: 0.16310 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.60879 :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 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3632 6.3770 6.3775 0.0246 2.1003 4.2767 0.0000 1.3658 1.3541 1.1253 2.5323 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: 0.0782 -0.2297 6.0558 -3.2136 0.0608 -0.2241 0.0059 -0.4301 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: 0.2850 0.3155 0.3213 0.4101 6.3167 0.5192 0.0187 0.4203 :VZZ001: EFG INSIDE SPHERE 1 = -0.335516 UP TO R = 2.40000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.65120 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.782281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1982 1.548610.0216 0.0117 0.5260 1.0225 0.0000 2.0043 2.0069 2.0055 4.0048 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: 1.1391 -0.1898 0.0088 -0.4514 9.9615 -1.9819 0.0003 -1.7922 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: 0.0590 0.3787 1.5397 0.3834 0.0601 0.5073 0.0113 0.5379 :VZZ002: EFG INSIDE SPHERE 2 = -2.793332 UP TO R = 2.13000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8626 4.4969 0.0451 0.0128 1.4825 3.0144 0.0000 0.0040 0.0137 0.0055 0.0218 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: 1.8573 -0.7187 0.1717 -0.6050 0.0299 -0.6787 0.0089 -0.7128 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: 0.0053 0.3583 4.3252 0.3372 0.0152 0.3593 0.0038 0.3491 :VZZ003: EFG INSIDE SPHERE 3 = 1.149120 UP TO R = 2.09000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14154 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495453 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8997 5.0465 0.3808 0.1615 1.6812 3.3653 0.0000 0.0462 0.0498 0.0954 0.1894 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: 1.8525 -1.7269 4.7759 -0.5423 0.0201 -0.5821 0.0062 -0.6104 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: 0.0472 0.3083 0.2706 0.3527 0.3607 0.3360 0.1553 0.3930 :VZZ004: EFG INSIDE SPHERE 4 = 2.122335 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -80.685488200