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 = 0.50000 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 = 0.006159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0002 0.0034 0.0026 0.0000 0.0011 0.0023 0.0000 0.0009 0.0003 0.0005 0.0009 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 -0.4912 0.0033 -3.4609 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 :EPH001: 0.0001 0.1299 0.0001 0.2437 0.0026 0.2371 0.0000 10.0000 :VZZ001: EFG INSIDE SPHERE 1 = -0.012338 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64690 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 = 0.006738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.0006 0.0007 0.0054 0.0000 0.0002 0.0005 0.0000 0.0011 0.0011 0.0011 0.0022 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: 0.0006 -0.4367 0.0000 10.0000 0.0054 -2.2021 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: 0.0000 10.0000 0.0007 0.1858 0.0000 10.0000 0.0000 10.0000 :VZZ002: EFG INSIDE SPHERE 2 = 0.009583 UP TO R = 2.11000 :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 = 0.004174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.0011 0.0031 0.0000 0.0000 0.0010 0.0020 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: 0.0011 -1.8641 0.0031 -0.6506 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 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 :VZZ003: EFG INSIDE SPHERE 3 = -0.000414 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 0.033474 :SUM : SUM OF EIGENVALUES = -0.049370981 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 = 3.483721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1005 1.7016 1.6725 0.0071 0.5605 1.1411 0.0000 0.3728 0.3401 0.3111 0.6484 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: 0.0213 -0.4510 1.6117 -3.4471 0.0189 -0.4359 0.0017 -0.6692 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: 0.0792 0.0923 0.0898 0.2019 1.6536 0.2814 0.0055 0.2093 :VZZ001: EFG INSIDE SPHERE 1 = -0.177247 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64690 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 = 3.381524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3184 0.3976 2.6619 0.0029 0.1349 0.2627 0.0000 0.5325 0.5328 0.5322 1.0643 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: 0.3004 -0.4049 0.0028 -0.5742 2.6474 -2.2020 0.0001 -2.3038 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: 0.0180 0.1636 0.3948 0.1700 0.0145 0.2615 0.0028 0.3033 :VZZ002: EFG INSIDE SPHERE 2 = -0.604456 UP TO R = 2.11000 :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 = 2.051854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5273 1.5084 0.0151 0.0009 0.5041 1.0044 0.0000 0.0021 0.0044 0.0006 0.0080 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: 0.5212 -1.8655 1.4903 -0.6563 0.0006 -0.4122 0.0001 -0.4250 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: 0.0061 0.1391 0.0181 0.1598 0.0145 0.2112 0.0008 0.2285 :VZZ003: EFG INSIDE SPHERE 3 = -0.499687 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.813816 :SUM : SUM OF EIGENVALUES = -23.871720707 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 = 3.532757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1016 1.7034 1.7184 0.0073 0.5614 1.1419 0.0000 0.3701 0.3561 0.3208 0.6714 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: 0.0202 -0.4430 1.6123 -3.4461 0.0193 -0.4361 0.0016 -0.6713 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: 0.0814 0.0911 0.0911 0.1973 1.6991 0.2843 0.0057 0.2102 :VZZ001: EFG INSIDE SPHERE 1 = 0.257855 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64690 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 = 3.385580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3204 0.3996 2.6619 0.0031 0.1377 0.2619 0.0000 0.5324 0.5330 0.5322 1.0644 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: 0.3016 -0.4028 0.0028 -0.5701 2.6474 -2.2020 0.0001 -2.2886 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 0.1689 0.3967 0.1687 0.0145 0.2618 0.0030 0.3050 :VZZ002: EFG INSIDE SPHERE 2 = -1.174510 UP TO R = 2.11000 :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 = 2.051348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5269 1.5080 0.0154 0.0009 0.5039 1.0041 0.0000 0.0019 0.0047 0.0007 0.0081 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: 0.5211 -1.8656 1.4895 -0.6567 0.0007 -0.4123 0.0001 -0.4235 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: 0.0058 0.1379 0.0185 0.1579 0.0147 0.2094 0.0008 0.2260 :VZZ003: EFG INSIDE SPHERE 3 = -0.483007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.936015 :SUM : SUM OF EIGENVALUES = -23.832035632 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 = 3.409528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0970 1.6318 1.6716 0.0072 0.5377 1.0941 0.0000 0.3621 0.3442 0.3180 0.6473 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: 0.0206 -0.4411 1.5464 -3.4470 0.0180 -0.4403 0.0016 -0.6630 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: 0.0764 0.0955 0.0855 0.1933 1.6536 0.2848 0.0056 0.2138 :VZZ001: EFG INSIDE SPHERE 1 = 0.398788 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64690 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 = 3.244360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3068 0.3803 2.5536 0.0030 0.1325 0.2478 0.0000 0.5108 0.5111 0.5106 1.0211 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: 0.2881 -0.4049 0.0028 -0.5702 2.5399 -2.2020 0.0001 -2.3012 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: 0.0187 0.1693 0.3776 0.1687 0.0138 0.2623 0.0029 0.3063 :VZZ002: EFG INSIDE SPHERE 2 = -1.469791 UP TO R = 2.11000 :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 = 1.967992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5059 1.4471 0.0140 0.0008 0.4832 0.9640 0.0000 0.0019 0.0039 0.0008 0.0074 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: 0.4999 -1.8657 1.4297 -0.6564 0.0006 -0.4166 0.0001 -0.4296 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: 0.0059 0.1319 0.0175 0.1566 0.0134 0.2126 0.0008 0.2217 :VZZ003: EFG INSIDE SPHERE 3 = -0.356650 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.222273 :SUM : SUM OF EIGENVALUES = -22.857210263 SCF: DOING PROCESSOR FILE: 5 :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 = 2.704958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0774 1.3526 1.2678 0.0057 0.4457 0.9069 0.0000 0.3042 0.2366 0.2464 0.4806 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: 0.0231 -0.4584 1.2872 -3.4531 0.0126 -0.4550 0.0014 -0.6406 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: 0.0542 0.1243 0.0654 0.2082 1.2553 0.2730 0.0042 0.2168 :VZZ001: EFG INSIDE SPHERE 1 = -0.861307 UP TO R = 2.38000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64690 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 = 2.693414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2503 0.3110 2.1297 0.0019 0.1056 0.2053 0.0000 0.4265 0.4257 0.4261 0.8514 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: 0.2336 -0.4189 0.0023 -0.5822 2.1183 -2.2021 0.0001 -2.3743 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: 0.0167 0.1627 0.3087 0.1773 0.0114 0.2633 0.0019 0.3013 :VZZ002: EFG INSIDE SPHERE 2 = -0.388737 UP TO R = 2.11000 :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 = 1.643415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4237 1.2084 0.0106 0.0006 0.4026 0.8058 0.0000 0.0032 0.0017 0.0009 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 :EPL003: 0.4172 -1.8645 1.1964 -0.6541 0.0003 -0.4439 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: 0.0065 0.1353 0.0120 0.1737 0.0102 0.2435 0.0006 0.2151 :VZZ003: EFG INSIDE SPHERE 3 = -0.056538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 13.994422 :SUM : SUM OF EIGENVALUES = -19.177114245 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 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 K122.dmat_1 DMAT summation of file 2 K122.dmat_2 DMAT summation of file 3 K122.dmat_3 DMAT summation of file 4 K122.dmat_4 DMAT summation of file 5 K122.dmat_5 Summing 5 SCFdm Files: K122.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening K122.scfdm_1