:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :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 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.3622 6.3825 6.3776 0.0251 2.1386 2.1386 2.1050 1.3312 1.1572 1.3385 1.2753 1.2757 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 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 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: 0.2836 0.2468 0.3272 0.3520 6.3145 0.4514 0.0191 0.3598 VXX VYY VZZ UP TO R :VZZ001: -0.21995 -0.25311 0.47305 2.390 :POS002: AT.NR. -2 POSITION = 0.00000 0.25000 0.50000 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.154437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3622 6.3825 6.3777 0.0251 2.1386 2.1386 2.1050 1.3312 1.1573 1.3385 1.2753 1.2757 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 -0.2975 6.0551 -3.2537 0.0632 -0.2903 0.0060 -0.5016 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: 0.2836 0.2468 0.3272 0.3520 6.3146 0.4514 0.0191 0.3598 VXX VYY VZZ UP TO R :VZZ002: -0.21999 -0.25320 0.47318 2.390 :POS003: AT.NR. -3 POSITION = 0.25000 0.00000 0.89550 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 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.772860 :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 1.540510.0198 0.0117 0.5166 0.5121 0.5119 2.0056 2.0052 2.0016 2.0017 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: 1.1454 -0.2597 0.0132 -0.4403 9.9603 -2.0537 0.0004 -1.5923 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: 0.0531 0.3136 1.5274 0.3173 0.0596 0.4429 0.0113 0.4739 QXX QXY QYY QZZ UP TO R :VZZ003: -0.94957 0.00015 0.47030 0.47927 2.120 :POS004: AT.NR. -4 POSITION = 0.25000 0.00000 0.25000 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.048282 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.8872 4.9389 0.1993 0.0219 1.6567 1.6411 1.6411 0.0435 0.0401 0.0457 0.0455 0.0246 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: 1.8537 -1.5093 4.7592 -0.4284 0.0059 -0.2789 0.0010 -0.2855 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: 0.0336 0.2767 0.1796 0.3193 0.1934 0.3783 0.0209 0.3944 QXX QXY QYY QZZ UP TO R :VZZ004: -11.28643 -0.00004 5.64023 5.64621 2.500 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 136.000001 :SUM : SUM OF EIGENVALUES = -155.391381462