: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 = 0.75000 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 0.00000 0.12500 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 = 0.75000 0.00000 0.12500 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 = 0.75000 0.00000 0.12500 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 = 0.75000 0.00000 0.12500 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 = 0.53779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.233152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6741 1.2461 0.7312 1.2704 1.2705 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: 2.0233 -6.1980 5.8362 -3.1133 0.6517 -0.1396 13.9991 -3.6779 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: 0.1443 0.1999 0.1376 0.2288 4.3922 0.4118 0.0408 0.2579 QXX QXY QYY QZZ UP TO R :VZZ001: -2.28278 -0.00192 -2.29663 4.57941 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 27.233151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.1676 5.9739 5.043914.0399 1.0272 1.0271 1.0246 0.6742 1.2461 0.7312 1.2703 1.2705 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: 2.0235 -6.1976 5.8362 -3.1133 0.6534 -0.1393 13.9991 -3.6779 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: 0.1442 0.1996 0.1377 0.2287 4.3905 0.4118 0.0408 0.2580 QXX QXY QYY QZZ UP TO R :VZZ002: -2.28585 0.00197 -2.29376 4.57961 2.000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.9520 5.4080 0.1606 0.0143 1.7792 1.7790 1.7395 0.0460 0.0366 0.0185 0.0320 0.0322 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: 1.9177 -1.9337 5.2495 -0.6200 0.0080 -0.5687 0.0014 -0.6680 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: 0.0343 0.2991 0.1585 0.3000 0.1527 0.2866 0.0129 0.2894 QXX QXY QYY QZZ UP TO R :VZZ003: 3.20275 3.28206 3.18497 -6.38772 2.310 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.538063 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.9518 5.4081 0.1611 0.0142 1.7791 1.7791 1.7394 0.0463 0.0367 0.0185 0.0322 0.0320 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: 1.9177 -1.9334 5.2493 -0.6197 0.0079 -0.5725 0.0014 -0.6701 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: 0.0341 0.3030 0.1588 0.3006 0.1532 0.2873 0.0128 0.2884 QXX QXY QYY QZZ UP TO R :VZZ004: 3.18512 3.31105 3.21223 -6.39735 2.310 :CHA005: TOTAL CHARGE INSIDE SPHERE 5 = 7.537832 :PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 1.9520 5.4080 0.1607 0.0143 1.7791 1.7790 1.7396 0.0460 0.0366 0.0185 0.0320 0.0322 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: 1.9177 -1.9337 5.2495 -0.6200 0.0080 -0.5662 0.0014 -0.6662 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 0.2986 0.1586 0.3003 0.1527 0.2866 0.0129 0.2890 QXX QXY QYY QZZ UP TO R :VZZ005: 3.20517 -3.28099 3.18337 -6.38854 2.310 :CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 7.538091 :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 1.9518 5.4081 0.1611 0.0142 1.7790 1.7791 1.7396 0.0463 0.0367 0.0185 0.0322 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: 1.9177 -1.9334 5.2493 -0.6197 0.0079 -0.5724 0.0014 -0.6698 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: 0.0341 0.3032 0.1588 0.3006 0.1532 0.2870 0.0128 0.2882 QXX QXY QYY QZZ UP TO R :VZZ006: 3.18714 -3.31063 3.21031 -6.39745 2.310 :CHA007: TOTAL CHARGE INSIDE SPHERE 7 = 5.568873 :PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 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: 1.6670 -0.7124 0.0656 -0.2876 0.0040 -0.8254 0.0010 -1.0842 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: 0.0304 0.2267 3.7874 0.2656 0.0100 0.3587 0.0024 0.3704 QXX QXY QYY QZZ UP TO R :VZZ007: -3.80962 0.07770 -3.80897 7.61860 1.770 :CHA008: TOTAL CHARGE INSIDE SPHERE 8 = 5.568961 :PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 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: 1.6671 -0.7121 0.0702 -0.2700 0.0041 -0.8236 0.0010 -1.0830 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: 0.0302 0.2256 3.7829 0.2656 0.0100 0.3594 0.0024 0.3710 QXX QXY QYY QZZ UP TO R :VZZ008: -3.82909 0.04522 -3.83726 7.66635 1.770 :CHA009: TOTAL CHARGE INSIDE SPHERE 9 = 5.568865 :PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 1.6974 3.8530 0.0140 0.0034 1.3349 1.3349 1.2091 0.0103 0.0011 0.0005 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: 1.6671 -0.7123 0.0676 -0.2794 0.0041 -0.8239 0.0010 -1.0816 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: 0.0302 0.2264 3.7854 0.2652 0.0100 0.3586 0.0024 0.3703 QXX QXY QYY QZZ UP TO R :VZZ009: -3.80768 -0.04702 -3.80976 7.61745 1.770 :CHA010: TOTAL CHARGE INSIDE SPHERE 10 = 5.568964 :PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 1.6973 3.8532 0.0140 0.0034 1.3352 1.3353 1.2084 0.0103 0.0010 0.0005 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: 1.6671 -0.7121 0.0701 -0.2709 0.0040 -0.8259 0.0010 -1.0847 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: 0.0302 0.2253 3.7831 0.2655 0.0100 0.3593 0.0024 0.3710 QXX QXY QYY QZZ UP TO R :VZZ010: -3.82857 -0.07864 -3.83714 7.66571 1.770 :CHA011: TOTAL CHARGE INSIDE SPHERE 11 = 5.697090 :PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4042 0.0075 0.0146 0.0182 0.0075 0.0075 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: 1.6568 -0.8119 0.1073 -0.3233 0.0082 -1.2813 0.0023 -1.7689 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: 0.0377 0.2614 3.8438 0.2823 0.0299 0.4206 0.0075 0.3858 QXX QXY QYY QZZ UP TO R :VZZ011: 3.13090 -8.36040 3.13040 -6.26130 1.770 :CHA012: TOTAL CHARGE INSIDE SPHERE 12 = 5.697095 :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.6944 3.9511 0.0380 0.0098 1.3126 1.3126 1.4041 0.0075 0.0146 0.0182 0.0075 0.0075 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: 1.6568 -0.8119 0.1083 -0.3209 0.0082 -1.2807 0.0023 -1.7698 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: 0.0377 0.2615 3.8428 0.2822 0.0299 0.4206 0.0075 0.3856 QXX QXY QYY QZZ UP TO R :VZZ012: 3.13069 -8.36087 3.13006 -6.26075 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 600.014110 :SUM : SUM OF EIGENVALUES = -766.008103583 :XSUM : SUM OF EIGENVALUES = -766.577572503