:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 536.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS005: AT.NR. -5 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS006: AT.NR. -6 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS007: AT.NR. -7 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS008: AT.NR. -8 POSITION = 0.75000 0.25000 0.09736 MULTIPLICITY = 4 LMMAX 25 LM= 0 0 1 0 2 0 2 2 -2 2 3 0 3 2 -3 2 4 0 4 2 -4 2 4 4 -4 4 5 0 5 2 -5 2 5 4 -5 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS009: AT.NR. -9 POSITION = 0.75000 0.25000 0.09736 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 :POS010: AT.NR. -10 POSITION = 0.75000 0.25000 0.09736 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 = 536.000 :FER : F E R M I - ENERGY = 0.57815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.230843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1646 5.9707 5.048114.0395 1.0255 1.0255 1.0238 0.6610 1.2553 0.7413 1.2688 1.2693 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: 2.0186 -6.1815 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6480 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: 0.1460 0.1659 0.1384 0.2075 4.9513 0.4382 0.0409 0.2590 QXX QXY QYY QZZ UP TO R :VZZ001: -3.71597 0.00147 -3.76352 7.47949 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.230825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1646 5.9707 5.048114.0395 1.0255 1.0255 1.0238 0.6612 1.2546 0.7411 1.2708 1.2711 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: 2.0186 -6.1816 5.8323 -3.0848 0.0968 -0.7293 13.9986 -3.6480 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: 0.1460 0.1660 0.1384 0.2075 4.9513 0.4381 0.0409 0.2590 QXX QXY QYY QZZ UP TO R :VZZ002: -3.72461 -0.02025 -3.75440 7.47901 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.511012 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9469 5.3966 0.1504 0.0142 1.7733 1.7733 1.7281 0.0361 0.0306 0.0195 0.0346 0.0346 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: 1.9147 -1.8794 5.2217 -0.5657 0.0052 -0.7856 0.0010 -0.7996 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: 0.0321 0.3443 0.1749 0.3396 0.1452 0.3161 0.0131 0.3044 QXX QXY QYY QZZ UP TO R :VZZ003: 3.49965 -0.00048 3.49765 -6.99731 2.300 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.521769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7718 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 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: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7469 0.0012 -0.7761 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: 0.0343 0.3112 0.1646 0.3030 0.1562 0.2908 0.0131 0.2900 QXX QXY QYY QZZ UP TO R :VZZ004: 3.60286 3.70205 3.60748 -7.21034 2.300 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.521723 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9491 5.3931 0.1622 0.0143 1.7719 1.7719 1.7255 0.0446 0.0338 0.0196 0.0346 0.0346 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 1.9148 -1.9041 5.2285 -0.5908 0.0060 -0.7469 0.0012 -0.7761 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0343 0.3112 0.1646 0.3031 0.1562 0.2908 0.0131 0.2900 QXX QXY QYY QZZ UP TO R :VZZ005: 3.60259 -3.70272 3.60771 -7.21030 2.300 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 5.440170 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.6440 3.7688 0.0205 0.0053 1.3353 1.3354 1.1497 0.0129 0.0009 0.0006 0.0071 0.0071 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 1.6110 -0.7321 0.0124 -1.1119 0.0028 -1.6843 0.0006 -2.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0330 0.2234 3.7564 0.2769 0.0177 0.4200 0.0048 0.3881 QXX QXY QYY QZZ UP TO R :VZZ006: -6.15123 -0.00113 -6.15555 12.30677 1.700 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.386555 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6539 3.7159 0.0129 0.0030 1.2950 1.2951 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0343 0.1979 3.6929 0.2611 0.0109 0.3892 0.0025 0.4006 QXX QXY QYY QZZ UP TO R :VZZ007: -4.34324 -0.06653 -4.34655 8.68979 1.700 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.386507 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6539 3.7158 0.0129 0.0030 1.2957 1.2957 1.1542 0.0101 0.0008 0.0004 0.0043 0.0043 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 1.6196 -0.6976 0.0230 -0.7586 0.0021 -1.4290 0.0005 -1.9483 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0343 0.1975 3.6928 0.2610 0.0109 0.3890 0.0025 0.4005 QXX QXY QYY QZZ UP TO R :VZZ008: -4.34380 0.06559 -4.34586 8.68967 1.700 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.479514 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6504 3.7925 0.0280 0.0065 1.2529 1.2531 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0390 0.2638 3.7670 0.2798 0.0240 0.4404 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ009: 3.36258 8.70198 3.36465 -6.72723 1.700 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.479539 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6504 3.7925 0.0280 0.0065 1.2531 1.2530 1.3551 0.0055 0.0107 0.0131 0.0054 0.0054 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 1.6115 -0.7644 0.0255 -0.9540 0.0040 -1.6673 0.0010 -2.4080 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0390 0.2637 3.7670 0.2798 0.0240 0.4404 0.0055 0.4005 QXX QXY QYY QZZ UP TO R :VZZ010: 3.36719 -8.70184 3.36152 -6.72872 1.700 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 535.994384 :SUM : SUM OF EIGENVALUES = -720.991022092 :XSUM : SUM OF EIGENVALUES = -721.574387894