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 = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 2.183562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3399 0.8984 0.0740 0.8700 0.0000 0.0000 0.0000 0.0466 0.0275 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 :EPL001: 0.3237 -2.8284 0.8901 -0.6590 0.0007 -0.2417 0.0023 -0.1852 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: 0.0162 0.4289 0.0083 0.5643 0.0734 0.5247 0.8676 0.6820 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.764204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.2645 0.4935 0.0049 0.0010 0.0000 0.0000 0.0000 0.0019 0.0030 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: 0.2593 -0.2259 0.0039 -0.6408 0.0019 -0.6573 0.0006 -0.7367 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: 0.0052 0.4935 0.4896 0.5106 0.0030 0.6929 0.0004 0.6106 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.399952 :SUM : SUM OF EIGENVALUES = -0.577667317 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 = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 3.044104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.4271 1.1452 0.1042 1.3660 0.0000 0.0000 0.0000 0.0567 0.0475 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 :EPL001: 0.4071 -2.8526 1.1110 -0.6743 0.0060 -0.2191 0.0028 -0.2028 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: 0.0200 0.4576 0.0342 0.5567 0.0982 0.5622 1.3632 0.6966 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 0.994908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.3372 0.6480 0.0077 0.0015 0.0000 0.0000 0.0000 0.0026 0.0051 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: 0.3338 -0.2220 0.0089 -0.6705 0.0023 -0.7032 0.0006 -0.7713 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: 0.0034 0.5468 0.6391 0.5289 0.0055 0.6912 0.0010 0.6759 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.652072 :SUM : SUM OF EIGENVALUES = -0.479756753 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 = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 4.875433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6755 1.8166 0.1740 2.2066 0.0000 0.0000 0.0000 0.0919 0.0821 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 :EPL001: 0.6444 -2.8560 1.7572 -0.6762 0.0104 -0.2230 0.0045 -0.2017 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: 0.0312 0.4551 0.0594 0.5699 0.1636 0.5674 2.2021 0.6987 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.591615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5359 1.0395 0.0128 0.0026 0.0000 0.0000 0.0000 0.0042 0.0086 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: 0.5301 -0.2210 0.0147 -0.6745 0.0036 -0.7114 0.0008 -0.7809 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 0.5484 1.0248 0.5317 0.0092 0.6934 0.0018 0.6801 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.457864 :SUM : SUM OF EIGENVALUES = -0.698013520 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 = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 4.965392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6337 1.7438 0.1617 2.4238 0.0000 0.0000 0.0000 0.0707 0.0910 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 :EPL001: 0.6111 -2.8665 1.6500 -0.6891 0.0166 -0.2312 0.0030 -0.2339 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: 0.0227 0.4969 0.0938 0.5923 0.1451 0.6089 2.4208 0.7037 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.548969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.5070 1.0253 0.0124 0.0037 0.0000 0.0000 0.0000 0.0035 0.0089 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: 0.5036 -0.2270 0.0204 -0.6895 0.0025 -0.7914 0.0008 -0.7650 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: 0.0033 0.5852 1.0048 0.5591 0.0099 0.6966 0.0029 0.7058 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.490112 :SUM : SUM OF EIGENVALUES = -0.350104511 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 4 M= 0 CLM(R) FOR L 4 M= 4 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 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 CmN.dmat_1 DMAT summation of file 2 CmN.dmat_2 DMAT summation of file 3 CmN.dmat_3 DMAT summation of file 4 CmN.dmat_4 Summing 4 SCFdm Files: CmN.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening CmN.scfdm_1