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 = 3.464995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0945 1.6682 1.6933 0.0070 0.5495 1.1187 0.0000 0.3482 0.3592 0.2954 0.6904 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: 0.0201 -0.3254 1.5783 -3.2880 0.0170 -0.3133 0.0016 -0.5509 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: 0.0745 0.2125 0.0899 0.3296 1.6763 0.4414 0.0054 0.3436 :VZZ001: EFG INSIDE SPHERE 1 = -0.059239 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64000 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 = 3.324564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3086 0.4009 2.6111 0.0033 0.1309 0.2699 0.0000 0.5225 0.5229 0.5226 1.0431 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: 0.2951 -0.2779 0.0020 -0.5785 2.5939 -2.0652 0.0001 -2.1143 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: 0.0135 0.3034 0.3988 0.2915 0.0171 0.4301 0.0032 0.4639 :VZZ002: EFG INSIDE SPHERE 2 = 0.581242 UP TO R = 2.12000 :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 = 2.039585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5204 1.4633 0.0532 0.0023 0.4893 0.9741 0.0000 0.0079 0.0124 0.0053 0.0276 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: 0.5092 -2.0804 1.4354 -0.7638 0.0018 -0.2773 0.0002 -0.2980 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: 0.0113 0.2474 0.0280 0.2916 0.0514 0.3536 0.0021 0.3644 :VZZ003: EFG INSIDE SPHERE 3 = -1.390825 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 17.771205 :SUM : SUM OF EIGENVALUES = -21.333412261 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 = 3.832434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.1061 1.8522 1.8640 0.0080 0.6107 1.2415 0.0000 0.3789 0.3971 0.3338 0.7542 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: 0.0217 -0.3160 1.7529 -3.2873 0.0189 -0.3164 0.0018 -0.5533 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: 0.0844 0.2143 0.0993 0.3234 1.8451 0.4406 0.0062 0.3430 :VZZ001: EFG INSIDE SPHERE 1 = 0.350245 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64000 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 = 3.693999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3445 0.4460 2.8989 0.0037 0.1489 0.2971 0.0000 0.5800 0.5807 0.5800 1.1583 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: 0.3283 -0.2768 0.0023 -0.5670 2.8802 -2.0652 0.0001 -2.1011 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: 0.0163 0.3085 0.4437 0.2905 0.0187 0.4290 0.0036 0.4619 :VZZ002: EFG INSIDE SPHERE 2 = -0.178152 UP TO R = 2.12000 :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 = 2.264772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.5781 1.6242 0.0595 0.0026 0.5428 1.0815 0.0000 0.0084 0.0151 0.0064 0.0296 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: 0.5651 -2.0811 1.5932 -0.7640 0.0022 -0.2782 0.0002 -0.3012 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0130 0.2477 0.0310 0.2869 0.0574 0.3525 0.0024 0.3607 :VZZ003: EFG INSIDE SPHERE 3 = -1.302391 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 19.714451 :SUM : SUM OF EIGENVALUES = -23.703583697 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 = 3.249031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0907 1.5704 1.5794 0.0067 0.5183 1.0521 0.0000 0.3146 0.3405 0.2758 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: 0.0173 -0.3168 1.4838 -3.2866 0.0164 -0.3143 0.0015 -0.5626 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 0.2131 0.0866 0.3275 1.5630 0.4416 0.0052 0.3400 :VZZ001: EFG INSIDE SPHERE 1 = 0.192800 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64000 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 = 3.132972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2930 0.3823 2.4538 0.0032 0.1297 0.2526 0.0000 0.4908 0.4916 0.4909 0.9806 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: 0.2788 -0.2752 0.0020 -0.5698 2.4375 -2.0652 0.0001 -2.1075 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: 0.0142 0.3234 0.3803 0.2920 0.0163 0.4302 0.0031 0.4614 :VZZ002: EFG INSIDE SPHERE 2 = -0.692085 UP TO R = 2.12000 :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 = 1.919344 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4888 1.3746 0.0534 0.0022 0.4589 0.9157 0.0000 0.0079 0.0136 0.0052 0.0267 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: 0.4783 -2.0812 1.3477 -0.7644 0.0019 -0.2783 0.0002 -0.2948 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: 0.0106 0.2506 0.0269 0.2942 0.0515 0.3513 0.0020 0.3638 :VZZ003: EFG INSIDE SPHERE 3 = -0.769211 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 16.741816 :SUM : SUM OF EIGENVALUES = -20.032424656 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 = 2.637698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.0713 1.3090 1.2504 0.0055 0.4317 0.8773 0.0000 0.2718 0.2635 0.2372 0.4779 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: 0.0226 -0.3248 1.2433 -3.2952 0.0108 -0.3399 0.0014 -0.5148 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: 0.0488 0.2637 0.0657 0.3372 1.2396 0.4311 0.0041 0.3484 :VZZ001: EFG INSIDE SPHERE 1 = 0.508130 UP TO R = 2.39000 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.64000 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 = 2.620282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.2408 0.3161 2.0607 0.0022 0.1045 0.2116 0.0000 0.4132 0.4121 0.4129 0.8226 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: 0.2251 -0.2933 0.0019 -0.5411 2.0480 -2.0652 0.0001 -2.1263 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: 0.0156 0.3178 0.3142 0.3025 0.0127 0.4286 0.0022 0.4625 :VZZ002: EFG INSIDE SPHERE 2 = 0.258623 UP TO R = 2.12000 :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 = 1.612970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 0.4128 1.1546 0.0436 0.0018 0.3849 0.7697 0.0000 0.0138 0.0059 0.0091 0.0148 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: 0.4026 -2.0771 1.1380 -0.7608 0.0009 -0.3050 0.0001 -0.3561 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: 0.0101 0.2203 0.0165 0.3041 0.0427 0.3907 0.0017 0.3533 :VZZ003: EFG INSIDE SPHERE 3 = -0.421875 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 13.772511 :SUM : SUM OF EIGENVALUES = -16.952775332 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 Sr122.dmat_1 DMAT summation of file 2 Sr122.dmat_2 DMAT summation of file 3 Sr122.dmat_3 DMAT summation of file 4 Sr122.dmat_4 Summing 4 SCFdm Files: Sr122.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening Sr122.scfdm_1