SUMPARA running from 21 input files Summing 21 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.311776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0479 0.1245 0.1389 0.0004 0.0424 0.0420 0.0401 0.0261 0.0292 0.0209 0.0307 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 :EPL001: 0.0404 -5.5191 0.1187 -3.1736 0.0013 -0.2382 0.0001 -0.4774 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: 0.0074 0.2868 0.0058 0.4062 0.1376 0.5332 0.0003 0.4314 QXX QXY QYY QZZ UP TO R :VZZ001: 0.08242 0.05365 -0.06231 -0.02011 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.240673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0227 0.0225 0.1952 0.0002 0.0092 0.0089 0.0045 0.0391 0.0390 0.0393 0.0389 0.0389 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: 0.0210 -0.2127 0.0008 -0.2152 0.1937 -1.9785 0.0000 10.0000 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: 0.0018 0.3905 0.0217 0.3844 0.0015 0.4810 0.0002 0.5131 QXX QXY QYY QZZ UP TO R :VZZ002: -0.38940 -0.20647 -0.31924 0.70864 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 1.788889 :SUM : SUM OF EIGENVALUES = -2.522453755 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.290815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0460 0.1269 0.1172 0.0006 0.0425 0.0420 0.0424 0.0156 0.0289 0.0201 0.0237 0.0290 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: 0.0401 -5.5640 0.1183 -3.1824 0.0028 -0.0886 0.0002 -0.3650 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: 0.0060 0.3089 0.0086 0.4388 0.1144 0.5183 0.0004 0.4144 QXX QXY QYY QZZ UP TO R :VZZ001: 0.12978 -0.07197 -0.28251 0.15273 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.246963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0239 0.0278 0.1951 0.0002 0.0094 0.0090 0.0094 0.0390 0.0390 0.0392 0.0390 0.0390 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: 0.0219 -0.1457 0.0009 -0.1649 0.1937 -1.9782 0.0000 10.0000 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: 0.0020 0.3915 0.0269 0.3891 0.0014 0.4764 0.0002 0.4931 QXX QXY QYY QZZ UP TO R :VZZ002: -0.04062 -0.22391 0.06066 -0.02005 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 1.788889 :SUM : SUM OF EIGENVALUES = -2.520579301 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.688605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1075 0.2873 0.2923 0.0012 0.0968 0.0969 0.0936 0.0498 0.0640 0.0506 0.0617 0.0662 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: 0.0925 -5.5123 0.2707 -3.1798 0.0043 -0.1576 0.0003 -0.4517 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: 0.0150 0.3032 0.0166 0.4358 0.2880 0.5240 0.0008 0.4421 QXX QXY QYY QZZ UP TO R :VZZ001: 0.18515 0.11294 -0.48549 0.30034 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.557233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0526 0.0579 0.4461 0.0005 0.0208 0.0216 0.0155 0.0894 0.0891 0.0897 0.0891 0.0890 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: 0.0485 -0.1886 0.0020 -0.2086 0.4426 -1.9785 0.0001 -0.5993 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: 0.0041 0.4113 0.0559 0.4029 0.0035 0.4785 0.0004 0.5134 QXX QXY QYY QZZ UP TO R :VZZ002: -0.32445 -0.46360 -0.56498 0.88944 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.088889 :SUM : SUM OF EIGENVALUES = -5.759902128 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.509696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0791 0.2168 0.2125 0.0009 0.0724 0.0728 0.0716 0.0313 0.0479 0.0381 0.0439 0.0513 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: 0.0693 -5.5122 0.2026 -3.1860 0.0044 -0.0888 0.0003 -0.4115 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: 0.0098 0.3016 0.0142 0.4415 0.2081 0.5234 0.0007 0.4348 QXX QXY QYY QZZ UP TO R :VZZ001: 0.06364 -0.00984 -0.30757 0.24393 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.420209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0401 0.0454 0.3343 0.0004 0.0157 0.0166 0.0130 0.0668 0.0668 0.0671 0.0668 0.0668 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: 0.0373 -0.1625 0.0012 -0.1890 0.3320 -1.9781 0.0000 10.0000 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: 0.0027 0.3950 0.0441 0.3911 0.0022 0.4855 0.0004 0.5054 QXX QXY QYY QZZ UP TO R :VZZ002: -0.13752 -0.36964 -0.40305 0.54057 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.066667 :SUM : SUM OF EIGENVALUES = -4.320396672 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.658294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1054 0.2907 0.2603 0.0015 0.0962 0.0977 0.0968 0.0374 0.0583 0.0580 0.0495 0.0572 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: 0.0926 -5.5036 0.2700 -3.1880 0.0061 -0.0936 0.0003 -0.4212 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: 0.0129 0.3386 0.0207 0.4578 0.2542 0.5109 0.0012 0.4663 QXX QXY QYY QZZ UP TO R :VZZ001: -0.06543 -0.05192 -0.61512 0.68055 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.565944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0533 0.0660 0.4460 0.0005 0.0203 0.0238 0.0219 0.0894 0.0891 0.0894 0.0891 0.0891 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: 0.0493 -0.1552 0.0021 -0.1995 0.4427 -1.9783 0.0001 -0.5456 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: 0.0040 0.4088 0.0639 0.4158 0.0033 0.4723 0.0004 0.5118 QXX QXY QYY QZZ UP TO R :VZZ002: 0.46671 -0.38807 -0.51184 0.04513 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.088889 :SUM : SUM OF EIGENVALUES = -5.754178560 SCF: DOING PROCESSOR FILE: 6 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.531068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0808 0.2142 0.2350 0.0008 0.0728 0.0720 0.0694 0.0425 0.0491 0.0389 0.0491 0.0555 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: 0.0701 -5.4538 0.2029 -3.1819 0.0027 -0.1770 0.0002 -0.5049 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: 0.0107 0.2847 0.0113 0.4233 0.2323 0.5314 0.0006 0.4535 QXX QXY QYY QZZ UP TO R :VZZ001: -0.00009 0.11036 -0.06856 0.06866 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.413947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0389 0.0403 0.3344 0.0004 0.0165 0.0156 0.0082 0.0669 0.0668 0.0672 0.0667 0.0667 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: 0.0359 -0.2075 0.0014 -0.2067 0.3320 -1.9783 0.0000 10.0000 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: 0.0030 0.3428 0.0389 0.3932 0.0023 0.4912 0.0004 0.5152 QXX QXY QYY QZZ UP TO R :VZZ002: -0.74088 -0.34694 -0.51970 1.26058 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.066667 :SUM : SUM OF EIGENVALUES = -4.322358883 SCF: DOING PROCESSOR FILE: 7 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.567370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0915 0.2542 0.2200 0.0013 0.0844 0.0835 0.0862 0.0274 0.0561 0.0437 0.0418 0.0510 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: 0.0802 -5.5597 0.2368 -3.1805 0.0054 -0.1065 0.0003 -0.3179 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: 0.0114 0.3428 0.0175 0.4355 0.2146 0.5059 0.0009 0.4298 QXX QXY QYY QZZ UP TO R :VZZ001: 0.33234 -0.13326 -0.77858 0.44624 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.497987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0483 0.0588 0.3903 0.0004 0.0184 0.0178 0.0226 0.0780 0.0779 0.0783 0.0780 0.0781 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: 0.0436 -0.1308 0.0021 -0.1550 0.3874 -1.9782 0.0000 10.0000 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: 0.0047 0.3979 0.0567 0.3963 0.0030 0.4731 0.0003 0.4819 QXX QXY QYY QZZ UP TO R :VZZ002: 0.27805 -0.48418 0.41968 -0.69773 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.577778 :SUM : SUM OF EIGENVALUES = -5.039626532 SCF: DOING PROCESSOR FILE: 8 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.244600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1891 0.4991 0.5539 0.0018 0.1697 0.1692 0.1603 0.1037 0.1136 0.0956 0.1168 0.1242 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: 0.1644 -5.4306 0.4734 -3.1825 0.0056 -0.2115 0.0005 -0.5328 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: 0.0247 0.2998 0.0257 0.4238 0.5483 0.5303 0.0013 0.4438 QXX QXY QYY QZZ UP TO R :VZZ001: -0.19523 0.31011 -0.22391 0.41914 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.964328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0900 0.0928 0.7804 0.0009 0.0369 0.0372 0.0187 0.1564 0.1559 0.1569 0.1557 0.1555 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: 0.0829 -0.2177 0.0034 -0.2354 0.7746 -1.9785 0.0001 -0.7108 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: 0.0071 0.3770 0.0895 0.4023 0.0058 0.4874 0.0008 0.5180 QXX QXY QYY QZZ UP TO R :VZZ002: -1.39033 -0.78395 -1.48939 2.87973 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.155556 :SUM : SUM OF EIGENVALUES = -10.081659264 SCF: DOING PROCESSOR FILE: 9 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.979644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1560 0.4360 0.3849 0.0022 0.1445 0.1443 0.1472 0.0439 0.0920 0.0793 0.0749 0.0948 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: 0.1383 -5.5239 0.4053 -3.1850 0.0095 -0.0945 0.0006 -0.3446 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: 0.0177 0.3324 0.0307 0.4415 0.3754 0.5103 0.0016 0.4324 QXX QXY QYY QZZ UP TO R :VZZ001: 0.43145 -0.27982 -1.22484 0.79340 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.851940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0823 0.1000 0.6688 0.0007 0.0316 0.0322 0.0362 0.1336 0.1336 0.1341 0.1336 0.1338 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: 0.0747 -0.1351 0.0033 -0.1568 0.6641 -1.9781 0.0001 -0.5723 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: 0.0076 0.3793 0.0967 0.3961 0.0047 0.4740 0.0007 0.4931 QXX QXY QYY QZZ UP TO R :VZZ002: 0.40951 -0.72183 0.17794 -0.58745 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 6.133333 :SUM : SUM OF EIGENVALUES = -8.638714353 SCF: DOING PROCESSOR FILE: 10 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.370705 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.2135 0.5760 0.5779 0.0027 0.1930 0.1957 0.1873 0.0980 0.1170 0.1156 0.1190 0.1283 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: 0.1882 -5.4199 0.5403 -3.1868 0.0083 -0.1562 0.0006 -0.5091 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: 0.0254 0.3403 0.0357 0.4516 0.5696 0.5198 0.0021 0.4558 QXX QXY QYY QZZ UP TO R :VZZ001: -0.57266 -0.07104 -0.34097 0.91364 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.116596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.1045 0.1189 0.8920 0.0010 0.0404 0.0471 0.0314 0.1789 0.1783 0.1789 0.1780 0.1779 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: 0.0951 -0.1967 0.0043 -0.2219 0.8853 -1.9785 0.0001 -0.6517 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: 0.0094 0.3886 0.1146 0.4172 0.0067 0.4825 0.0009 0.5133 QXX QXY QYY QZZ UP TO R :VZZ002: -0.06997 -0.74597 -1.88006 1.95003 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 8.177778 :SUM : SUM OF EIGENVALUES = -11.511644014 SCF: DOING PROCESSOR FILE: 11 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.744615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1162 0.3266 0.2997 0.0017 0.1088 0.1084 0.1094 0.0356 0.0625 0.0656 0.0588 0.0772 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: 0.1047 -5.4752 0.3035 -3.1901 0.0070 -0.0915 0.0004 -0.3964 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: 0.0115 0.2890 0.0231 0.4528 0.2927 0.5142 0.0013 0.4758 QXX QXY QYY QZZ UP TO R :VZZ001: 0.09452 -0.22708 -0.59843 0.50391 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.636691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0604 0.0744 0.5012 0.0006 0.0251 0.0253 0.0240 0.1001 0.1002 0.1005 0.1002 0.1003 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: 0.0558 -0.1470 0.0022 -0.1615 0.4981 -1.9779 0.0000 10.0000 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: 0.0046 0.3547 0.0721 0.4063 0.0031 0.4872 0.0006 0.5093 QXX QXY QYY QZZ UP TO R :VZZ002: -0.09045 -0.41641 -0.22105 0.31150 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.600000 :SUM : SUM OF EIGENVALUES = -6.475982409 SCF: DOING PROCESSOR FILE: 12 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.672220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1055 0.2877 0.2774 0.0014 0.0964 0.0952 0.0960 0.0423 0.0655 0.0565 0.0535 0.0596 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: 0.0930 -5.4765 0.2706 -3.1803 0.0045 -0.1704 0.0004 -0.3486 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: 0.0124 0.3423 0.0170 0.4205 0.2729 0.5119 0.0010 0.4487 QXX QXY QYY QZZ UP TO R :VZZ001: -0.07538 -0.12929 -0.50966 0.58504 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.562818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0538 0.0624 0.4460 0.0005 0.0208 0.0199 0.0218 0.0893 0.0890 0.0895 0.0890 0.0892 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: 0.0487 -0.1609 0.0023 -0.1841 0.4427 -1.9783 0.0001 -0.5757 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: 0.0050 0.4061 0.0601 0.4024 0.0033 0.4827 0.0004 0.4973 QXX QXY QYY QZZ UP TO R :VZZ002: -0.00679 -0.56266 0.23218 -0.22539 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.088889 :SUM : SUM OF EIGENVALUES = -5.759432003 SCF: DOING PROCESSOR FILE: 13 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.983224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1471 0.3922 0.4419 0.0016 0.1346 0.1322 0.1254 0.0837 0.0816 0.0834 0.0918 0.1014 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: 0.1310 -5.3563 0.3713 -3.1878 0.0041 -0.2237 0.0004 -0.5775 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: 0.0161 0.3037 0.0209 0.4366 0.4377 0.5290 0.0013 0.4626 QXX QXY QYY QZZ UP TO R :VZZ001: -0.39103 0.27383 0.08628 0.30475 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.757262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0703 0.0733 0.6128 0.0008 0.0316 0.0287 0.0130 0.1227 0.1225 0.1230 0.1222 0.1222 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: 0.0643 -0.2270 0.0026 -0.2478 0.6087 -1.9784 0.0000 10.0000 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: 0.0060 0.3581 0.0707 0.4113 0.0041 0.4997 0.0007 0.5173 QXX QXY QYY QZZ UP TO R :VZZ002: -1.75042 -0.67739 -0.99045 2.74086 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 5.622222 :SUM : SUM OF EIGENVALUES = -7.919115283 SCF: DOING PROCESSOR FILE: 14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.146533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1819 0.5061 0.4554 0.0026 0.1674 0.1674 0.1713 0.0519 0.1108 0.0996 0.0892 0.1038 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: 0.1622 -5.4941 0.4735 -3.1803 0.0089 -0.1482 0.0007 -0.3085 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: 0.0197 0.3523 0.0326 0.4292 0.4464 0.5059 0.0019 0.4385 QXX QXY QYY QZZ UP TO R :VZZ001: 0.03086 -0.65268 -1.26601 1.23515 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.993441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0958 0.1162 0.7805 0.0008 0.0351 0.0366 0.0444 0.1561 0.1558 0.1565 0.1558 0.1562 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: 0.0861 -0.1370 0.0044 -0.1591 0.7748 -1.9781 0.0001 -0.5688 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: 0.0097 0.3812 0.1118 0.3993 0.0057 0.4787 0.0007 0.4879 QXX QXY QYY QZZ UP TO R :VZZ002: 0.86643 -0.86881 0.41608 -1.28251 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.155556 :SUM : SUM OF EIGENVALUES = -10.077201134 SCF: DOING PROCESSOR FILE: 15 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.221511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1859 0.5030 0.5297 0.0024 0.1713 0.1715 0.1602 0.1007 0.0832 0.1058 0.1129 0.1271 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: 0.1684 -5.3006 0.4722 -3.1910 0.0045 -0.2483 0.0004 -0.6710 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: 0.0174 0.3506 0.0308 0.4750 0.5252 0.5211 0.0020 0.4581 QXX QXY QYY QZZ UP TO R :VZZ001: -0.53165 0.05499 0.38240 0.14925 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.970983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0902 0.0994 0.7803 0.0009 0.0390 0.0410 0.0194 0.1565 0.1562 0.1564 0.1556 0.1556 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: 0.0792 -0.2378 0.0042 -0.2448 0.7746 -1.9786 0.0001 -0.8843 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: 0.0110 0.3668 0.0952 0.4310 0.0057 0.4975 0.0009 0.5103 QXX QXY QYY QZZ UP TO R :VZZ002: -1.36788 -0.78005 -1.91313 3.28101 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.155556 :SUM : SUM OF EIGENVALUES = -10.070576656 SCF: DOING PROCESSOR FILE: 16 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.848442 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1339 0.3808 0.3312 0.0021 0.1251 0.1268 0.1289 0.0244 0.0732 0.0769 0.0681 0.0886 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: 0.1219 -5.4829 0.3547 -3.1843 0.0075 -0.1277 0.0005 -0.3188 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: 0.0121 0.3149 0.0260 0.4432 0.3237 0.5042 0.0015 0.4633 QXX QXY QYY QZZ UP TO R :VZZ001: -0.08733 -0.84300 -0.82372 0.91105 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.749222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0718 0.0917 0.5850 0.0007 0.0263 0.0307 0.0347 0.1169 0.1169 0.1172 0.1168 0.1172 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: 0.0650 -0.1270 0.0032 -0.1457 0.5811 -1.9778 0.0001 -0.6022 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: 0.0068 0.3654 0.0885 0.4083 0.0038 0.4823 0.0006 0.4981 QXX QXY QYY QZZ UP TO R :VZZ002: 1.05154 -0.17962 -0.18937 -0.86217 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 5.366667 :SUM : SUM OF EIGENVALUES = -7.552437236 SCF: DOING PROCESSOR FILE: 17 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.349193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0532 0.1428 0.1523 0.0007 0.0487 0.0476 0.0466 0.0276 0.0316 0.0308 0.0293 0.0330 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: 0.0472 -5.4007 0.1351 -3.1860 0.0019 -0.1976 0.0002 -0.4639 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: 0.0060 0.3286 0.0078 0.4209 0.1505 0.5207 0.0005 0.4743 QXX QXY QYY QZZ UP TO R :VZZ001: -0.15274 0.00969 -0.07841 0.23115 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.278056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0261 0.0287 0.2229 0.0003 0.0111 0.0095 0.0081 0.0447 0.0445 0.0447 0.0444 0.0445 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: 0.0239 -0.1979 0.0010 -0.2333 0.2213 -1.9783 0.0000 10.0000 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: 0.0022 0.4523 0.0277 0.4134 0.0016 0.4967 0.0002 0.5142 QXX QXY QYY QZZ UP TO R :VZZ002: -0.38859 -0.25294 0.05318 0.33541 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 2.044444 :SUM : SUM OF EIGENVALUES = -2.878499535 SCF: DOING PROCESSOR FILE: 18 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.394172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0597 0.1608 0.1727 0.0007 0.0548 0.0539 0.0522 0.0292 0.0324 0.0340 0.0379 0.0392 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: 0.0533 -5.3863 0.1520 -3.1845 0.0018 -0.2192 0.0002 -0.4406 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: 0.0064 0.3190 0.0088 0.4284 0.1708 0.5240 0.0006 0.4566 QXX QXY QYY QZZ UP TO R :VZZ001: -0.13745 0.02325 -0.00209 0.13953 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.312243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0295 0.0318 0.2506 0.0003 0.0130 0.0117 0.0071 0.0501 0.0501 0.0503 0.0500 0.0501 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: 0.0268 -0.2003 0.0011 -0.2124 0.2490 -1.9782 0.0000 10.0000 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: 0.0027 0.3564 0.0307 0.4006 0.0016 0.4928 0.0003 0.5100 QXX QXY QYY QZZ UP TO R :VZZ002: -0.59822 -0.34719 -0.26304 0.86125 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 2.300000 :SUM : SUM OF EIGENVALUES = -3.241337295 SCF: DOING PROCESSOR FILE: 19 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.672903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.1047 0.2877 0.2788 0.0014 0.0964 0.0956 0.0957 0.0407 0.0607 0.0602 0.0548 0.0625 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: 0.0940 -5.4209 0.2704 -3.1829 0.0040 -0.1925 0.0003 -0.3766 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: 0.0107 0.3571 0.0172 0.4320 0.2748 0.5108 0.0011 0.4531 QXX QXY QYY QZZ UP TO R :VZZ001: -0.23036 -0.30872 -0.35180 0.58216 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.562972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0536 0.0628 0.4460 0.0005 0.0208 0.0204 0.0216 0.0894 0.0891 0.0894 0.0889 0.0892 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: 0.0478 -0.1685 0.0025 -0.1866 0.4427 -1.9782 0.0000 10.0000 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: 0.0058 0.3899 0.0603 0.4102 0.0033 0.4887 0.0004 0.4974 QXX QXY QYY QZZ UP TO R :VZZ002: 0.02052 -0.47134 0.11952 -0.14003 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.088889 :SUM : SUM OF EIGENVALUES = -5.756371170 SCF: DOING PROCESSOR FILE: 20 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.519759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0788 0.2164 0.2232 0.0011 0.0742 0.0734 0.0688 0.0415 0.0320 0.0450 0.0498 0.0548 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: 0.0721 -5.3053 0.2024 -3.1898 0.0019 -0.2520 0.0002 -0.5747 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: 0.0067 0.3333 0.0140 0.4882 0.2213 0.5186 0.0009 0.4652 QXX QXY QYY QZZ UP TO R :VZZ001: -0.16615 0.01874 0.17609 -0.00993 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.417414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0388 0.0438 0.3343 0.0004 0.0180 0.0176 0.0082 0.0670 0.0670 0.0670 0.0667 0.0667 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: 0.0343 -0.2273 0.0017 -0.2421 0.3320 -1.9785 0.0000 10.0000 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: 0.0045 0.3508 0.0421 0.4293 0.0023 0.5027 0.0004 0.5077 QXX QXY QYY QZZ UP TO R :VZZ002: -0.82772 -0.49023 -0.73382 1.56154 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.066667 :SUM : SUM OF EIGENVALUES = -4.316674635 SCF: DOING PROCESSOR FILE: 21 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 16 LM= 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.569759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL001: 0.0894 0.2534 0.2254 0.0013 0.0836 0.0848 0.0849 0.0202 0.0459 0.0517 0.0473 0.0603 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: 0.0820 -5.4326 0.2366 -3.1828 0.0039 -0.1745 0.0003 -0.3412 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: 0.0074 0.3301 0.0167 0.4516 0.2215 0.5032 0.0010 0.4608 QXX QXY QYY QZZ UP TO R :VZZ001: -0.13790 -0.54978 -0.37780 0.51570 2.350 :POS002: AT.NR. -2 POSITION = 0.17630 0.36240 0.00000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.498354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL002: 0.0476 0.0602 0.3901 0.0004 0.0174 0.0205 0.0223 0.0781 0.0779 0.0782 0.0778 0.0781 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: 0.0422 -0.1453 0.0024 -0.1640 0.3874 -1.9780 0.0000 10.0000 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: 0.0053 0.3734 0.0578 0.4178 0.0027 0.4917 0.0004 0.4919 QXX QXY QYY QZZ UP TO R :VZZ002: 0.65732 -0.09322 -0.19209 -0.46523 2.090 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.577778 :SUM : SUM OF EIGENVALUES = -5.032971997 CLMVAL summation of file 1 CLMVAL summation of file 2 CLMVAL summation of file 3 CLMVAL summation of file 4 CLMVAL summation of file 5 CLMVAL summation of file 6 CLMVAL summation of file 7 CLMVAL summation of file 8 CLMVAL summation of file 9 CLMVAL summation of file 10 CLMVAL summation of file 11 CLMVAL summation of file 12 CLMVAL summation of file 13 CLMVAL summation of file 14 CLMVAL summation of file 15 CLMVAL summation of file 16 CLMVAL summation of file 17 CLMVAL summation of file 18 CLMVAL summation of file 19 CLMVAL summation of file 20 CLMVAL summation of file 21 ATOM NUMBER= 1 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 2 M= 2 CLM(R) FOR L -2 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 2 CLM(R) FOR L -4 M= 2 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L -6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L -6 M= 4 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 ATOM NUMBER= 2 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 1 CLM(R) FOR L -1 M= 1 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 2 M= 2 CLM(R) FOR L -2 M= 2 CLM(R) FOR L 3 M= 1 CLM(R) FOR L -3 M= 1 CLM(R) FOR L 3 M= 3 CLM(R) FOR L -3 M= 3 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 2 CLM(R) FOR L -4 M= 2 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 CLM(R) FOR L 5 M= 1 CLM(R) FOR L -5 M= 1 CLM(R) FOR L 5 M= 3 CLM(R) FOR L -5 M= 3 CLM(R) FOR L 5 M= 5 CLM(R) FOR L -5 M= 5 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 2 CLM(R) FOR L -6 M= 2 CLM(R) FOR L 6 M= 4 CLM(R) FOR L -6 M= 4 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 DMAT summation of file 1 FeAs2.dmat_1 DMAT summation of file 2 FeAs2.dmat_2 DMAT summation of file 3 FeAs2.dmat_3 DMAT summation of file 4 FeAs2.dmat_4 DMAT summation of file 5 FeAs2.dmat_5 DMAT summation of file 6 FeAs2.dmat_6 DMAT summation of file 7 FeAs2.dmat_7 DMAT summation of file 8 FeAs2.dmat_8 DMAT summation of file 9 FeAs2.dmat_9 DMAT summation of file 10 FeAs2.dmat_10 DMAT summation of file 11 FeAs2.dmat_11 DMAT summation of file 12 FeAs2.dmat_12 DMAT summation of file 13 FeAs2.dmat_13 DMAT summation of file 14 FeAs2.dmat_14 DMAT summation of file 15 FeAs2.dmat_15 DMAT summation of file 16 FeAs2.dmat_16 DMAT summation of file 17 FeAs2.dmat_17 DMAT summation of file 18 FeAs2.dmat_18 DMAT summation of file 19 FeAs2.dmat_19 DMAT summation of file 20 FeAs2.dmat_20 DMAT summation of file 21 FeAs2.dmat_21 Summing 21 SCFdm Files: FeAs2.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening FeAs2.scfdm_1