:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 600.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 = 0.25000 0.00000 0.87500 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 :POS010: AT.NR. -10 POSITION = 0.25000 0.00000 0.87500 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 :POS011: AT.NR. -11 POSITION = 0.25000 0.00000 0.87500 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 :POS012: AT.NR. -12 POSITION = 0.25000 0.00000 0.87500 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 = 600.000 :FER : F E R M I - ENERGY = 0.58250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.263441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1708 5.9823 5.055514.0457 1.0351 1.0352 1.0326 0.6818 1.2604 0.7046 1.2899 1.2901 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: 2.0251 -6.1676 5.8351 -3.0937 0.2590 -0.3304 14.0005 -3.6507 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: 0.1457 0.2250 0.1472 0.2486 4.7965 0.4483 0.0452 0.2711 QXX QXY QYY QZZ UP TO R :VZZ001: 0.17726 -0.00265 0.16979 -0.34705 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.263454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1708 5.9823 5.055514.0457 1.0351 1.0352 1.0326 0.6818 1.2604 0.7046 1.2900 1.2901 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: 2.0250 -6.1676 5.8351 -3.0937 0.2591 -0.3303 14.0005 -3.6507 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: 0.1457 0.2255 0.1472 0.2481 4.7964 0.4482 0.0452 0.2705 QXX QXY QYY QZZ UP TO R :VZZ002: 0.17788 0.00038 0.16781 -0.34569 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.504425 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7682 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9137 -1.8996 5.2150 -0.5880 0.0121 -0.3553 0.0017 -0.4830 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: 0.0322 0.3229 0.1659 0.3152 0.1486 0.3041 0.0123 0.3023 QXX QXY QYY QZZ UP TO R :VZZ003: 3.09455 -3.28768 3.11477 -6.20932 2.290 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.504047 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9462 5.3808 0.1603 0.0140 1.7681 1.7679 1.7308 0.0456 0.0360 0.0194 0.0319 0.0321 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: 1.9139 -1.8997 5.2150 -0.5882 0.0117 -0.3671 0.0017 -0.4862 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: 0.0323 0.3206 0.1657 0.3171 0.1486 0.3050 0.0123 0.3023 QXX QXY QYY QZZ UP TO R :VZZ004: 3.09923 -3.25808 3.08847 -6.18771 2.290 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.504376 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9460 5.3809 0.1607 0.0140 1.7680 1.7681 1.7307 0.0459 0.0361 0.0195 0.0321 0.0319 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: 1.9137 -1.8995 5.2150 -0.5879 0.0121 -0.3553 0.0017 -0.4844 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: 0.0322 0.3221 0.1659 0.3151 0.1486 0.3038 0.0123 0.3024 QXX QXY QYY QZZ UP TO R :VZZ005: 3.09642 3.28761 3.11373 -6.21015 2.290 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.504176 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9462 5.3809 0.1603 0.0141 1.7681 1.7680 1.7308 0.0456 0.0360 0.0194 0.0319 0.0321 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: 1.9139 -1.8998 5.2152 -0.5883 0.0117 -0.3671 0.0017 -0.4879 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: 0.0323 0.3214 0.1657 0.3173 0.1486 0.3051 0.0123 0.3025 QXX QXY QYY QZZ UP TO R :VZZ006: 3.10138 3.25726 3.08678 -6.18815 2.290 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.481594 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 0.0044 0.0044 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: 1.6399 -0.6872 0.1405 -0.1515 0.0028 -1.1754 0.0007 -1.5794 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: 0.0329 0.2427 3.6503 0.2869 0.0110 0.4078 0.0026 0.4200 QXX QXY QYY QZZ UP TO R :VZZ007: -3.67580 -0.05020 -3.69565 7.37144 1.730 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.481557 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1954 0.0105 0.0010 0.0004 0.0044 0.0044 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: 1.6399 -0.6874 0.1386 -0.1532 0.0028 -1.1812 0.0007 -1.5785 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: 0.0329 0.2428 3.6522 0.2852 0.0110 0.4074 0.0026 0.4197 QXX QXY QYY QZZ UP TO R :VZZ008: -3.66718 -0.07925 -3.65682 7.32400 1.730 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.481604 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6728 3.7909 0.0137 0.0033 1.3124 1.3126 1.1948 0.0105 0.0010 0.0004 0.0044 0.0044 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: 1.6398 -0.6872 0.1396 -0.1524 0.0028 -1.1758 0.0007 -1.5791 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: 0.0330 0.2427 3.6513 0.2865 0.0110 0.4075 0.0026 0.4197 QXX QXY QYY QZZ UP TO R :VZZ009: -3.67551 0.07923 -3.69482 7.37033 1.730 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.481598 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6729 3.7908 0.0137 0.0033 1.3122 1.3121 1.1955 0.0105 0.0010 0.0004 0.0044 0.0044 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: 1.6400 -0.6874 0.1382 -0.1535 0.0027 -1.1818 0.0007 -1.5783 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: 0.0329 0.2436 3.6526 0.2860 0.0110 0.4077 0.0026 0.4198 QXX QXY QYY QZZ UP TO R :VZZ010: -3.66490 0.05185 -3.65760 7.32250 1.730 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.611540 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0182 0.0073 0.0073 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 1.6320 -0.7970 0.2357 -0.1550 0.0067 -1.5452 0.0017 -2.2801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0351 0.2689 3.6599 0.2880 0.0295 0.4511 0.0075 0.4150 QXX QXY QYY QZZ UP TO R :VZZ011: 3.10883 8.34491 3.10811 -6.21694 1.730 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.611539 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6671 3.8957 0.0362 0.0092 1.2999 1.2999 1.3866 0.0073 0.0136 0.0182 0.0073 0.0073 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 1.6320 -0.7970 0.2354 -0.1552 0.0067 -1.5455 0.0017 -2.2801 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0351 0.2689 3.6603 0.2878 0.0295 0.4511 0.0075 0.4151 QXX QXY QYY QZZ UP TO R :VZZ012: 3.10906 8.34435 3.10836 -6.21742 1.730 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.008182 :SUM : SUM OF EIGENVALUES = -751.169664427 :XSUM : SUM OF EIGENVALUES = -751.693845321