:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00132: 132 0.539788 0.585128 1.00000000 :BAN00133: 133 0.553458 0.594495 1.00000000 :BAN00134: 134 0.553458 0.594495 1.00000000 :BAN00135: 135 0.558714 0.629904 0.98727712 :BAN00136: 136 0.558714 0.629905 0.98727538 :BAN00137: 137 0.603033 0.643413 0.74190423 :BAN00138: 138 0.603033 0.643413 0.74190132 :BAN00139: 139 0.608999 0.671416 0.20679390 :BAN00140: 140 0.608999 0.671416 0.20679284 :BAN00141: 141 0.615161 0.681020 0.06402784 :BAN00142: 142 0.615161 0.681020 0.06402736 :BAN00143: 143 0.643711 0.705763 0.00000000 :BAN00144: 144 0.643711 0.705763 0.00000000 :BAN00145: 145 0.675829 0.716036 0.00000000 :BAN00146: 146 0.675829 0.716036 0.00000000 :BAN00147: 147 0.683363 0.752895 0.00000000 Energy to separate low and high energystates: -0.19972 :NOE : NUMBER OF ELECTRONS = 138.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.61794 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 22.839446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0537 5.458910.6868 4.6380 1.8521 3.7207 0.0000 2.1369 2.1536 2.1311 4.2653 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: 1.9594 -2.7630 5.1684 -0.8863 10.0036 -7.0258 0.0026 -0.4567 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: 0.0943 0.2432 0.2905 0.2986 0.6832 0.4519 4.6354 0.5854 :VZZ001: EFG INSIDE SPHERE 1 = 9.474489 UP TO R = 2.50000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.628082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.4784 6.5741 7.5464 0.0216 2.1880 4.3861 0.0000 1.5582 1.5581 1.4608 2.9693 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: 2.0145 -6.2904 6.0140 -3.6261 0.0275 -0.4809 0.0077 -0.5096 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: 0.4639 0.2152 0.5601 0.3732 7.5188 0.4911 0.0140 0.4135 :VZZ002: EFG INSIDE SPHERE 2 = -1.253075 UP TO R = 2.46000 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 17.210351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.7784 6.5601 9.8661 0.0050 2.1421 4.4180 0.0000 1.9685 1.9659 1.9782 3.9535 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: 0.0104 -0.6204 6.0050 -6.2798 9.8088 -0.4339 0.0007 -0.7021 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: 0.7680 0.2080 0.5551 0.4661 0.0574 0.4165 0.0043 0.4700 :VZZ003: EFG INSIDE SPHERE 3 = 8.798090 UP TO R = 2.18000 :POS004: AT.NR. -4 POSITION = 0.50000 0.00000 0.31200 MULTIPLICITY = 4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 17.236021 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 0.7731 6.5760 9.8765 0.0087 2.2343 2.1232 2.2185 1.9791 1.9723 1.9793 1.9705 1.9753 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: 0.0083 -0.5817 6.0035 -6.2971 9.8001 -0.4508 0.0007 -0.7792 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: 0.7648 0.1718 0.5726 0.4232 0.0763 0.4011 0.0080 0.4704 VXX VYY VZZ UP TO R :VZZ004: -8.51220 13.35650 -4.84430 2.180 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 138.000000 :SUM : SUM OF EIGENVALUES = -313.970746789