:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 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 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 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: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -0.6611 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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.882402 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 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: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1272 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: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942361 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 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: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 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: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084320 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06030758 1 5 9.27044196 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367661 0.02235672 0.00160658 0.00175504 0.01231492 0.02235672 1.21994968 0.00062104 0.00131646 0.00092099 0.00160658 0.00062104 1.19726518 -0.00153376 0.03180616 0.00175504 0.00131646 -0.00153376 1.18306049 0.03225507 0.01231492 0.00092099 0.03180616 0.03225507 1.16635563 :NCOR 6.06006343 2 5 9.27007673 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29359668 -0.02247740 0.00175499 -0.00162013 0.01231690 -0.02247740 1.21994882 -0.00129391 0.00060869 -0.00092829 0.00175499 -0.00129391 1.18254733 0.00154532 0.03223567 -0.00162013 0.00060869 0.00154532 1.19762494 -0.03180132 0.01231690 -0.00092829 0.03223567 -0.03180132 1.16634567 # Ratio to renormalize= 1.000000032222 rho-rho_expected=-0.000002158843 :SUM : SUM OF EIGENVALUES = -92.023352888 :XSUM : SUM OF EIGENVALUES = -92.027793136 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542604018 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979608693 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590788462 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865707906 # Tr(log(G0))