SUMPARA running from 5 input files Summing 5 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 0.009658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0002 0.0052 0.0042 0.0000 0.0017 0.0035 0.0000 0.0012 0.0012 0.0007 0.0011 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: 0.0001 -0.2253 0.0050 -3.2135 0.0001 -0.1167 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 :EPH001: 0.0001 0.5000 0.0002 0.4210 0.0041 0.4978 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = 0.011140 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.002297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.0009 0.0013 0.0001 0.0000 0.0004 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0008 -0.1624 0.0000 10.0000 0.0000 10.0000 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: 0.0001 0.4092 0.0013 0.3942 0.0001 0.5248 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.006008 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.005237 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0015 0.0036 0.0000 0.0000 0.0011 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 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: 0.0015 -0.6878 0.0001 -0.5403 0.0000 10.0000 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 :EPH003: 0.0000 10.0000 0.0035 0.3562 0.0000 10.0000 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = 0.008693 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.006214 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.0016 0.0042 0.0004 0.0001 0.0014 0.0028 0.0000 0.0001 0.0000 0.0001 0.0002 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 :EPL004: 0.0015 -1.6717 0.0040 -0.4938 0.0000 10.0000 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 :EPH004: 0.0000 10.0000 0.0002 0.3592 0.0004 0.3553 0.0001 0.4340 :VZZ004: EFG INSIDE SPHERE 4 = 0.005018 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.056667 :SUM : SUM OF EIGENVALUES = -0.034642392 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.576636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0591 1.2766 1.2357 0.0041 0.4160 0.8606 0.0000 0.2763 0.2704 0.2226 0.4664 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: 0.0256 -0.2011 1.2197 -3.2050 0.0155 -0.1235 0.0012 -0.1791 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: 0.0335 0.3932 0.0569 0.4149 1.2203 0.5214 0.0029 0.4312 :VZZ001: EFG INSIDE SPHERE 1 = 1.335406 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.563001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2198 0.3224 0.0182 0.0021 0.1007 0.2217 0.0000 0.0035 0.0044 0.0057 0.0047 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: 0.2061 -0.1534 0.0028 -0.4048 0.0002 -1.8189 0.0001 -1.9676 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: 0.0137 0.4040 0.3196 0.3896 0.0179 0.5252 0.0020 0.5523 :VZZ002: EFG INSIDE SPHERE 2 = 0.700103 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.281949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.3755 0.8930 0.0100 0.0026 0.2826 0.6104 0.0000 0.0010 0.0031 0.0009 0.0050 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: 0.3740 -0.6855 0.0353 -0.5452 0.0075 -0.5936 0.0019 -0.7065 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: 0.0015 0.3769 0.8576 0.3634 0.0024 0.3937 0.0007 0.3730 :VZZ003: EFG INSIDE SPHERE 3 = 1.149687 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.504541 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.3822 1.0101 0.0810 0.0299 0.3359 0.6743 0.0000 0.0117 0.0038 0.0204 0.0451 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 :EPL004: 0.3741 -1.6765 0.9609 -0.4963 0.0034 -0.5853 0.0015 -0.6073 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: 0.0081 0.3326 0.0493 0.3697 0.0777 0.3549 0.0285 0.4299 :VZZ004: EFG INSIDE SPHERE 4 = 0.555853 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 14.299792 :SUM : SUM OF EIGENVALUES = -8.072598312 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.765378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0903 1.8117 1.8552 0.0067 0.5929 1.2188 0.0000 0.4001 0.3749 0.3363 0.7439 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: 0.0318 -0.1793 1.7326 -3.1986 0.0214 -0.1294 0.0016 -0.1640 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: 0.0585 0.3549 0.0790 0.4021 1.8338 0.5265 0.0051 0.4317 :VZZ001: EFG INSIDE SPHERE 1 = 0.247413 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.809141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3164 0.4604 0.0283 0.0033 0.1521 0.3083 0.0000 0.0055 0.0069 0.0072 0.0087 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: 0.2962 -0.1465 0.0042 -0.3795 0.0004 -1.5819 0.0001 -2.0043 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: 0.0202 0.3952 0.4562 0.3879 0.0279 0.5281 0.0032 0.5502 :VZZ002: EFG INSIDE SPHERE 2 = 0.095943 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.826904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5330 1.2748 0.0140 0.0037 0.4140 0.8609 0.0000 0.0014 0.0041 0.0019 0.0066 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: 0.5311 -0.6838 0.0517 -0.5506 0.0097 -0.6148 0.0026 -0.6896 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: 0.0020 0.3729 1.2232 0.3688 0.0043 0.3925 0.0010 0.3783 :VZZ003: EFG INSIDE SPHERE 3 = 0.831302 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 2.132006 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5426 1.4343 0.1095 0.0437 0.4780 0.9563 0.0000 0.0146 0.0096 0.0274 0.0578 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 :EPL004: 0.5292 -1.6799 1.3568 -0.4980 0.0054 -0.5541 0.0019 -0.5820 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: 0.0134 0.3492 0.0775 0.3775 0.1040 0.3617 0.0418 0.4272 :VZZ004: EFG INSIDE SPHERE 4 = -0.069185 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.614088 :SUM : SUM OF EIGENVALUES = -11.243360125 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.741448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0979 1.8311 1.8039 0.0069 0.6022 1.2288 0.0000 0.3734 0.3673 0.3081 0.7551 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: 0.0245 -0.1604 1.7504 -3.1909 0.0220 -0.1287 0.0014 -0.1518 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: 0.0734 0.3171 0.0806 0.3989 1.7819 0.5255 0.0055 0.4187 :VZZ001: EFG INSIDE SPHERE 1 = -0.764853 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.829394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3237 0.4711 0.0307 0.0033 0.1610 0.3100 0.0000 0.0056 0.0076 0.0070 0.0105 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: 0.3050 -0.1366 0.0041 -0.3755 0.0004 -1.3928 0.0001 -2.0488 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: 0.0188 0.3800 0.4670 0.3857 0.0303 0.5237 0.0031 0.5442 :VZZ002: EFG INSIDE SPHERE 2 = -0.512011 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.856293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5377 1.2998 0.0136 0.0038 0.4332 0.8666 0.0000 0.0013 0.0038 0.0020 0.0065 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: 0.5365 -0.6813 0.0532 -0.5656 0.0086 -0.6518 0.0027 -0.6632 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: 0.0012 0.3909 1.2466 0.3773 0.0050 0.3868 0.0011 0.3842 :VZZ003: EFG INSIDE SPHERE 3 = -0.001443 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 2.147621 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.5467 1.4464 0.1058 0.0467 0.4830 0.9634 0.0000 0.0121 0.0157 0.0263 0.0518 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 :EPL004: 0.5322 -1.6836 1.3621 -0.4996 0.0062 -0.5342 0.0018 -0.5524 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: 0.0145 0.3445 0.0843 0.3899 0.0996 0.3725 0.0449 0.4252 :VZZ004: EFG INSIDE SPHERE 4 = -0.602743 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.800000 :SUM : SUM OF EIGENVALUES = -11.319127816 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.867105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0810 1.4179 1.3613 0.0055 0.4703 0.9477 0.0000 0.2538 0.3086 0.1872 0.6117 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: 0.0081 -0.1406 1.3465 -3.1791 0.0185 -0.1207 0.0008 -0.1419 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: 0.0729 0.2691 0.0714 0.4270 1.3428 0.5317 0.0046 0.4072 :VZZ001: EFG INSIDE SPHERE 1 = -1.469742 UP TO R = 2.28000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.63390 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 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.662757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2524 0.3791 0.0282 0.0026 0.1376 0.2415 0.0000 0.0040 0.0064 0.0058 0.0120 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: 0.2432 -0.1206 0.0025 -0.4176 0.0003 -1.2296 0.0001 -2.1203 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: 0.0092 0.3863 0.3766 0.3882 0.0279 0.5253 0.0025 0.5446 :VZZ002: EFG INSIDE SPHERE 2 = -1.279737 UP TO R = 2.02000 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.448787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4129 1.0221 0.0095 0.0032 0.3498 0.6724 0.0000 0.0007 0.0026 0.0012 0.0050 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: 0.4121 -0.6787 0.0421 -0.5880 0.0052 -0.7277 0.0021 -0.6309 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: 0.0008 0.4364 0.9800 0.3929 0.0043 0.3936 0.0011 0.4058 :VZZ003: EFG INSIDE SPHERE 3 = -0.727521 UP TO R = 2.08000 :POS004: AT.NR. -4 POSITION = 0.25000 0.25000 0.14870 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 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 1.651429 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 0.4185 1.1106 0.0795 0.0411 0.3709 0.7397 0.0000 0.0068 0.0181 0.0193 0.0353 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 :EPL004: 0.4068 -1.6880 1.0370 -0.5027 0.0056 -0.5058 0.0011 -0.5154 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: 0.0117 0.3383 0.0736 0.4068 0.0739 0.3979 0.0400 0.4333 :VZZ004: EFG INSIDE SPHERE 4 = 0.047248 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.229454 :SUM : SUM OF EIGENVALUES = -8.488233672 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 ATOM NUMBER= 1 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 2 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 3 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 ATOM NUMBER= 4 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 DMAT summation of file 1 LaFePO.dmat_1 DMAT summation of file 2 LaFePO.dmat_2 DMAT summation of file 3 LaFePO.dmat_3 DMAT summation of file 4 LaFePO.dmat_4 DMAT summation of file 5 LaFePO.dmat_5 Summing 5 SCFdm Files: LaFePO.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening LaFePO.scfdm_1