SUMPARA running from 4 input files Summing 4 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 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 = 3.488642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0964 1.6737 1.7087 0.0076 0.5512 1.1225 0.0000 0.3435 0.3631 0.2959 0.7063 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: 0.0205 -0.3476 1.5793 -3.2909 0.0179 -0.3298 0.0017 -0.5902 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: 0.0759 0.1948 0.0944 0.3162 1.6908 0.4341 0.0059 0.3360 :VZZ001: EFG INSIDE SPHERE 1 = -0.028210 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.63350 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 = 3.293898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2995 0.3805 2.6101 0.0032 0.1218 0.2587 0.0000 0.5225 0.5225 0.5224 1.0427 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: 0.2845 -0.2943 0.0020 -0.5257 2.5924 -2.0779 0.0001 -2.2632 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: 0.0150 0.3148 0.3785 0.2741 0.0177 0.4214 0.0031 0.4559 :VZZ002: EFG INSIDE SPHERE 2 = 1.236037 UP TO R = 2.08000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.152199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5343 1.5423 0.0728 0.0025 0.5150 1.0273 0.0000 0.0105 0.0156 0.0090 0.0377 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: 0.5175 -2.5044 1.5159 -1.1148 0.0023 -0.2879 0.0002 -0.3028 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: 0.0168 0.2272 0.0264 0.2826 0.0704 0.3580 0.0022 0.3495 :VZZ003: EFG INSIDE SPHERE 3 = -0.457347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.802241 :SUM : SUM OF EIGENVALUES = -22.258510422 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 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 = 3.857108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1077 1.8581 1.8803 0.0086 0.6126 1.2456 0.0000 0.3725 0.4044 0.3343 0.7690 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: 0.0225 -0.3346 1.7539 -3.2905 0.0198 -0.3351 0.0019 -0.5919 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: 0.0852 0.1978 0.1042 0.3097 1.8605 0.4331 0.0067 0.3353 :VZZ001: EFG INSIDE SPHERE 1 = 0.560738 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.63350 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 = 3.659386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3345 0.4229 2.8977 0.0036 0.1385 0.2844 0.0000 0.5800 0.5803 0.5797 1.1578 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: 0.3161 -0.2937 0.0024 -0.5098 2.8785 -2.0779 0.0001 -2.2499 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: 0.0184 0.3181 0.4205 0.2731 0.0193 0.4198 0.0035 0.4541 :VZZ002: EFG INSIDE SPHERE 2 = 0.522843 UP TO R = 2.08000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.389630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5940 1.7119 0.0806 0.0027 0.5713 1.1406 0.0000 0.0115 0.0192 0.0100 0.0399 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: 0.5742 -2.5058 1.6831 -1.1148 0.0028 -0.2889 0.0003 -0.3083 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: 0.0198 0.2261 0.0288 0.2756 0.0779 0.3551 0.0025 0.3468 :VZZ003: EFG INSIDE SPHERE 3 = -0.404863 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.740737 :SUM : SUM OF EIGENVALUES = -24.734697212 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 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 = 3.278593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0921 1.5753 1.6019 0.0072 0.5198 1.0555 0.0000 0.3096 0.3466 0.2766 0.6690 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: 0.0181 -0.3338 1.4847 -3.2898 0.0170 -0.3334 0.0016 -0.6015 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: 0.0740 0.1983 0.0906 0.3139 1.5849 0.4346 0.0057 0.3323 :VZZ001: EFG INSIDE SPHERE 1 = 0.259729 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.63350 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 = 3.104110 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2849 0.3626 2.4529 0.0031 0.1209 0.2417 0.0000 0.4907 0.4912 0.4907 0.9802 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: 0.2683 -0.2921 0.0021 -0.5074 2.4361 -2.0779 0.0001 -2.2507 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: 0.0165 0.3353 0.3605 0.2752 0.0168 0.4220 0.0030 0.4539 :VZZ002: EFG INSIDE SPHERE 2 = -0.157305 UP TO R = 2.08000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.026439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5022 1.4498 0.0718 0.0023 0.4830 0.9668 0.0000 0.0107 0.0170 0.0084 0.0357 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: 0.4859 -2.5059 1.4241 -1.1150 0.0024 -0.2910 0.0002 -0.2999 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: 0.0163 0.2328 0.0257 0.2839 0.0693 0.3542 0.0021 0.3524 :VZZ003: EFG INSIDE SPHERE 3 = -0.133508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.785053 :SUM : SUM OF EIGENVALUES = -20.893311624 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 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 = 2.611238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0710 1.3116 1.2211 0.0060 0.4329 0.8787 0.0000 0.2559 0.2554 0.2364 0.4734 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: 0.0243 -0.3379 1.2437 -3.2992 0.0105 -0.3745 0.0015 -0.5537 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: 0.0467 0.2466 0.0679 0.3237 1.2106 0.4187 0.0046 0.3366 :VZZ001: EFG INSIDE SPHERE 1 = 0.733694 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.63350 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 = 2.592749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2319 0.2990 2.0593 0.0021 0.0967 0.2022 0.0000 0.4131 0.4117 0.4125 0.8219 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: 0.2150 -0.3141 0.0021 -0.4899 2.0468 -2.0779 0.0001 -2.3368 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: 0.0169 0.3041 0.2969 0.2864 0.0126 0.4143 0.0020 0.4522 :VZZ002: EFG INSIDE SPHERE 2 = 0.792228 UP TO R = 2.08000 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 1.697180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4240 1.2137 0.0572 0.0019 0.4048 0.8089 0.0000 0.0169 0.0082 0.0125 0.0196 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: 0.4097 -2.4981 1.1988 -1.1134 0.0012 -0.3137 0.0001 -0.3686 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: 0.0143 0.2003 0.0149 0.2895 0.0561 0.3819 0.0018 0.3398 :VZZ003: EFG INSIDE SPHERE 3 = -0.231980 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 13.671969 :SUM : SUM OF EIGENVALUES = -17.747184613 CLMVAL summation of file 1 CLMVAL summation of file 2 CLMVAL summation of file 3 CLMVAL summation of file 4 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 4 M= 0 CLM(R) FOR L 4 M= 4 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 4 DMAT summation of file 1 Ca122.dmat_1 DMAT summation of file 2 Ca122.dmat_2 DMAT summation of file 3 Ca122.dmat_3 DMAT summation of file 4 Ca122.dmat_4 Summing 4 SCFdm Files: Ca122.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening Ca122.scfdm_1