:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 164.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 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 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.50000 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 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.50000 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 = 0.50000 0.00000 0.50000 MULTIPLICITY = 8 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 = 164.000 :FER : F E R M I - ENERGY = 0.82684 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 9.542508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0712 5.9454 1.4802 0.0375 1.9805 1.9820 1.9830 0.2427 0.2720 0.4953 0.2875 0.1828 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: 1.9860 -3.4380 5.7787 -1.7144 0.0502 -0.5983 0.0056 -0.5889 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: 0.0852 0.3571 0.1668 0.3699 1.4301 0.6207 0.0319 0.3990 QXX QXY QYY QZZ UP TO R :VZZ001: -1.66396 1.98737 -1.34860 3.01256 2.010 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.692127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9271 5.2205 0.3683 0.1684 1.7425 1.7391 1.7390 0.0639 0.0805 0.0678 0.0757 0.0805 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: 1.8814 -1.6390 4.9430 -0.4499 0.0142 -0.6061 0.0048 -0.6015 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: 0.0457 0.4495 0.2775 0.4547 0.3541 0.4338 0.1636 0.4654 QXX QXY QYY QZZ UP TO R :VZZ002: -3.48632 -9.61909 1.68369 1.80263 2.440 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.732685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7051 4.0050 0.0172 0.0041 1.3393 1.3297 1.3360 0.0051 0.0024 0.0015 0.0030 0.0052 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: 1.6910 -0.6233 0.0427 -0.8104 0.0065 -1.2708 0.0018 -1.5260 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: 0.0141 0.3960 3.9623 0.4084 0.0107 0.6083 0.0023 0.5796 QXX QXY QYY QZZ UP TO R :VZZ003: -0.55472 0.08657 -0.01344 0.56816 1.780 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.729505 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7045 4.0041 0.0158 0.0039 1.3361 1.3361 1.3319 0.0030 0.0025 0.0029 0.0040 0.0033 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: 1.6903 -0.6255 0.0398 -0.8228 0.0061 -1.2966 0.0017 -1.5553 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: 0.0142 0.3924 3.9643 0.4093 0.0097 0.5925 0.0021 0.5609 QXX QXY QYY QZZ UP TO R :VZZ004: 0.06400 -0.43122 -0.44997 0.38597 1.780 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 164.076766 :SUM : SUM OF EIGENVALUES = -75.060401307 :XSUM : SUM OF EIGENVALUES = -107.135762046