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 = 2.275254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.3461 0.9025 0.0914 0.9337 0.0000 0.0000 0.0000 0.0577 0.0337 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: 0.3315 -2.7069 0.8929 -0.5992 0.0018 0.1330 0.0055 0.1757 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: 0.0146 0.5140 0.0096 0.6526 0.0896 0.6231 0.9282 0.7184 :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 = 0.581318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.2197 0.3542 0.0056 0.0013 0.0000 0.0000 0.0000 0.0023 0.0034 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: 0.2086 0.0977 0.0066 -0.3124 0.0024 -0.5882 0.0008 -0.6829 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: 0.0112 0.5776 0.3476 0.6130 0.0032 0.7422 0.0006 0.6705 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 3.342039 :SUM : SUM OF EIGENVALUES = -0.311594761 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 = 3.065987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.4340 1.1498 0.1309 1.3495 0.0000 0.0000 0.0000 0.0737 0.0572 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: 0.4117 -2.7689 1.1127 -0.6168 0.0142 0.1272 0.0067 0.1455 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: 0.0223 0.5562 0.0371 0.6640 0.1167 0.6531 1.3428 0.7324 :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 = 0.751567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.2840 0.4560 0.0091 0.0018 0.0000 0.0000 0.0000 0.0031 0.0060 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: 0.2770 0.1095 0.0116 -0.4861 0.0029 -0.6143 0.0007 -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: 0.0070 0.6323 0.4444 0.6332 0.0062 0.7366 0.0011 0.7181 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.475865 :SUM : SUM OF EIGENVALUES = -0.201351895 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 = 4.883655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6850 1.8189 0.2197 2.1572 0.0000 0.0000 0.0000 0.1194 0.1003 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: 0.6507 -2.7767 1.7596 -0.6190 0.0245 0.1243 0.0107 0.1483 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: 0.0343 0.5510 0.0593 0.6727 0.1952 0.6581 2.1465 0.7344 :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 = 1.190618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.4529 0.7185 0.0152 0.0030 0.0000 0.0000 0.0000 0.0049 0.0103 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: 0.4409 0.1119 0.0193 -0.4860 0.0046 -0.6285 0.0010 -0.7197 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: 0.0120 0.6354 0.6993 0.6349 0.0107 0.7402 0.0019 0.7222 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.128251 :SUM : SUM OF EIGENVALUES = -0.287991720 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 = 4.916871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.6405 1.7380 0.2056 2.3304 0.0000 0.0000 0.0000 0.0963 0.1093 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: 0.6132 -2.8065 1.6490 -0.6349 0.0379 0.1110 0.0071 0.1081 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: 0.0273 0.6031 0.0890 0.7021 0.1677 0.6961 2.3233 0.7405 :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 = 1.121506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 0.4291 0.6728 0.0148 0.0039 0.0000 0.0000 0.0000 0.0041 0.0107 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: 0.4232 0.1046 0.0246 -0.5674 0.0033 -0.7052 0.0010 -0.7044 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 0.6720 0.6483 0.6674 0.0116 0.7465 0.0029 0.7495 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 7.053845 :SUM : SUM OF EIGENVALUES = -0.031542124 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 CmC.dmat_1 DMAT summation of file 2 CmC.dmat_2 DMAT summation of file 3 CmC.dmat_3 DMAT summation of file 4 CmC.dmat_4 Summing 4 SCFdm Files: CmC.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening CmC.scfdm_1