SUMPARA running from 10 input files Summing 10 SCF Files: SCF: DOING PROCESSOR FILE: 1 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.378157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0190 0.6067 0.7487 0.0031 0.2021 0.4045 0.0000 0.1786 0.3101 0.2599 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: 0.0035 -0.6942 0.5889 -4.0366 0.0062 -0.5939 0.0005 -0.6166 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: 0.0155 0.2110 0.0178 0.3193 0.7425 0.4951 0.0026 0.4698 :VZZ001: EFG INSIDE SPHERE 1 = 0.123951 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.378093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0190 0.6066 0.7486 0.0031 0.2021 0.4045 0.0000 0.1785 0.3098 0.2602 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: 0.0035 -0.6943 0.5889 -4.0367 0.0062 -0.5940 0.0005 -0.6165 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: 0.0155 0.2113 0.0177 0.3191 0.7424 0.4951 0.0026 0.4697 :VZZ002: EFG INSIDE SPHERE 2 = 0.109408 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.758254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1887 0.5209 0.0289 0.0189 0.1739 0.3471 0.0000 0.0060 0.0144 0.0085 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: 0.1856 -1.6157 0.4824 -0.4336 0.0018 -0.6229 0.0004 -0.6072 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: 0.0032 0.3942 0.0385 0.4007 0.0271 0.4475 0.0185 0.4758 :VZZ003: EFG INSIDE SPHERE 3 = -0.116655 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.538785 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1627 0.3737 0.0018 0.0004 0.1284 0.1206 0.1246 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1598 -0.6425 0.0038 -0.5177 0.0003 -1.0408 0.0001 -1.5777 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0029 0.4708 0.3698 0.4240 0.0016 0.4855 0.0004 0.4333 QXX QXY QYY QZZ UP TO R :VZZ004: -0.31904 -0.56396 0.33964 -0.02059 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 8.802056 :SUM : SUM OF EIGENVALUES = -4.538053084 SCF: DOING PROCESSOR FILE: 2 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.439602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0197 0.6322 0.7837 0.0033 0.2107 0.4215 0.0000 0.1867 0.3226 0.2744 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: 0.0037 -0.6866 0.6129 -4.0368 0.0062 -0.5988 0.0005 -0.6071 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: 0.0160 0.2244 0.0193 0.3308 0.7775 0.4974 0.0028 0.4636 :VZZ001: EFG INSIDE SPHERE 1 = -0.013712 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.440359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0197 0.6321 0.7845 0.0033 0.2106 0.4215 0.0000 0.1864 0.3231 0.2749 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: 0.0037 -0.6869 0.6129 -4.0368 0.0062 -0.5991 0.0005 -0.6069 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: 0.0160 0.2246 0.0192 0.3304 0.7782 0.4975 0.0028 0.4636 :VZZ002: EFG INSIDE SPHERE 2 = 0.014694 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.790253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1972 0.5401 0.0348 0.0172 0.1801 0.3600 0.0000 0.0072 0.0164 0.0113 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: 0.1930 -1.6164 0.5058 -0.4299 0.0017 -0.6201 0.0004 -0.6044 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: 0.0042 0.3876 0.0343 0.4026 0.0331 0.4351 0.0168 0.4742 :VZZ003: EFG INSIDE SPHERE 3 = 0.100643 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.560352 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1698 0.3879 0.0020 0.0005 0.1326 0.1256 0.1297 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1665 -0.6411 0.0036 -0.5289 0.0003 -0.9750 0.0001 -1.6257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0034 0.4635 0.3843 0.4195 0.0017 0.4813 0.0004 0.4380 QXX QXY QYY QZZ UP TO R :VZZ004: -0.27320 -0.50435 0.31552 -0.04231 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.190847 :SUM : SUM OF EIGENVALUES = -4.716405396 SCF: DOING PROCESSOR FILE: 3 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.431628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0202 0.6323 0.7752 0.0032 0.2106 0.4216 0.0000 0.1865 0.3207 0.2680 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: 0.0039 -0.6743 0.6128 -4.0372 0.0060 -0.6064 0.0005 -0.5954 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: 0.0163 0.2528 0.0194 0.3311 0.7692 0.4969 0.0027 0.4455 :VZZ001: EFG INSIDE SPHERE 1 = 0.072562 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.430959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0202 0.6323 0.7745 0.0032 0.2107 0.4216 0.0000 0.1867 0.3207 0.2671 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: 0.0039 -0.6740 0.6128 -4.0372 0.0060 -0.6061 0.0005 -0.5956 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 0.2527 0.0195 0.3314 0.7685 0.4967 0.0027 0.4455 :VZZ002: EFG INSIDE SPHERE 2 = 0.080347 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.791318 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1980 0.5378 0.0401 0.0144 0.1795 0.3584 0.0000 0.0084 0.0187 0.0130 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: 0.1928 -1.6176 0.5112 -0.4246 0.0013 -0.6233 0.0005 -0.6003 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: 0.0052 0.3661 0.0266 0.4223 0.0388 0.4186 0.0138 0.4756 :VZZ003: EFG INSIDE SPHERE 3 = -0.084024 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.555278 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1705 0.3822 0.0020 0.0004 0.1300 0.1242 0.1279 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1668 -0.6391 0.0029 -0.5567 0.0003 -0.8938 0.0001 -1.7104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0037 0.4500 0.3792 0.4109 0.0017 0.4712 0.0004 0.4449 QXX QXY QYY QZZ UP TO R :VZZ004: -0.22135 -0.43407 0.27801 -0.05666 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.164070 :SUM : SUM OF EIGENVALUES = -4.750626313 SCF: DOING PROCESSOR FILE: 4 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.429425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0201 0.6321 0.7733 0.0032 0.2105 0.4215 0.0000 0.1864 0.3205 0.2663 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: 0.0039 -0.6760 0.6128 -4.0371 0.0060 -0.6045 0.0005 -0.5979 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: 0.0163 0.2476 0.0192 0.3283 0.7672 0.4962 0.0027 0.4481 :VZZ001: EFG INSIDE SPHERE 1 = 0.126173 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.429210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0201 0.6321 0.7730 0.0032 0.2105 0.4216 0.0000 0.1866 0.3201 0.2663 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: 0.0039 -0.6757 0.6128 -4.0372 0.0061 -0.6042 0.0005 -0.5981 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: 0.0162 0.2470 0.0193 0.3290 0.7670 0.4960 0.0027 0.4481 :VZZ002: EFG INSIDE SPHERE 2 = 0.095858 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.791082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1978 0.5383 0.0392 0.0148 0.1798 0.3585 0.0000 0.0083 0.0188 0.0122 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: 0.1929 -1.6173 0.5101 -0.4258 0.0014 -0.6210 0.0005 -0.6034 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: 0.0050 0.3696 0.0282 0.4159 0.0378 0.4221 0.0143 0.4745 :VZZ003: EFG INSIDE SPHERE 3 = -0.286192 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.555567 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1703 0.3826 0.0020 0.0004 0.1302 0.1246 0.1278 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1667 -0.6396 0.0031 -0.5489 0.0003 -0.9092 0.0001 -1.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0036 0.4480 0.3796 0.4123 0.0017 0.4721 0.0004 0.4433 QXX QXY QYY QZZ UP TO R :VZZ004: -0.22107 -0.42631 0.25548 -0.03442 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.157076 :SUM : SUM OF EIGENVALUES = -4.751892148 SCF: DOING PROCESSOR FILE: 5 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.382473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0188 0.6071 0.7526 0.0032 0.2023 0.4048 0.0000 0.1791 0.3101 0.2635 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: 0.0035 -0.6917 0.5889 -4.0366 0.0061 -0.5960 0.0005 -0.6122 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: 0.0153 0.2134 0.0182 0.3269 0.7465 0.4966 0.0027 0.4689 :VZZ001: EFG INSIDE SPHERE 1 = 0.026072 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.382929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0188 0.6071 0.7531 0.0032 0.2023 0.4048 0.0000 0.1790 0.3103 0.2638 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: 0.0035 -0.6919 0.5889 -4.0367 0.0061 -0.5962 0.0005 -0.6121 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: 0.0153 0.2136 0.0182 0.3266 0.7470 0.4967 0.0027 0.4690 :VZZ002: EFG INSIDE SPHERE 2 = 0.034663 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.758697 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1891 0.5199 0.0310 0.0178 0.1735 0.3465 0.0000 0.0064 0.0151 0.0095 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: 0.1855 -1.6159 0.4838 -0.4322 0.0017 -0.6205 0.0004 -0.6064 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: 0.0036 0.3964 0.0362 0.3987 0.0293 0.4425 0.0174 0.4749 :VZZ003: EFG INSIDE SPHERE 3 = -0.046652 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.539305 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1629 0.3739 0.0019 0.0004 0.1281 0.1212 0.1246 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1598 -0.6420 0.0037 -0.5206 0.0003 -1.0148 0.0001 -1.5958 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0031 0.4690 0.3702 0.4225 0.0016 0.4844 0.0004 0.4349 QXX QXY QYY QZZ UP TO R :VZZ004: -0.28732 -0.50567 0.30034 -0.01302 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 8.823709 :SUM : SUM OF EIGENVALUES = -4.528940564 SCF: DOING PROCESSOR FILE: 6 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.425366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0201 0.6317 0.7696 0.0032 0.2105 0.4212 0.0000 0.1865 0.3183 0.2649 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: 0.0038 -0.6826 0.6129 -4.0370 0.0062 -0.5989 0.0005 -0.6050 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: 0.0163 0.2363 0.0188 0.3233 0.7634 0.4946 0.0027 0.4538 :VZZ001: EFG INSIDE SPHERE 1 = 0.016528 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.426437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0201 0.6317 0.7707 0.0032 0.2105 0.4212 0.0000 0.1863 0.3180 0.2664 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: 0.0038 -0.6829 0.6129 -4.0370 0.0062 -0.5993 0.0005 -0.6047 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 0.2360 0.0188 0.3230 0.7645 0.4948 0.0027 0.4538 :VZZ002: EFG INSIDE SPHERE 2 = -0.016419 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.790858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1975 0.5394 0.0367 0.0164 0.1795 0.3599 0.0000 0.0075 0.0161 0.0130 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: 0.1930 -1.6168 0.5072 -0.4285 0.0016 -0.6194 0.0005 -0.6053 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: 0.0045 0.3861 0.0322 0.4043 0.0351 0.4338 0.0159 0.4714 :VZZ003: EFG INSIDE SPHERE 3 = 0.485560 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.556318 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1700 0.3838 0.0020 0.0005 0.1319 0.1238 0.1282 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1666 -0.6406 0.0034 -0.5355 0.0003 -0.9514 0.0001 -1.6447 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0034 0.4494 0.3804 0.4153 0.0017 0.4730 0.0004 0.4396 QXX QXY QYY QZZ UP TO R :VZZ004: -0.32918 -0.58004 0.34740 -0.01822 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.143517 :SUM : SUM OF EIGENVALUES = -4.752953169 SCF: DOING PROCESSOR FILE: 7 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.446772 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0204 0.6327 0.7897 0.0033 0.2108 0.4219 0.0000 0.1870 0.3239 0.2788 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: 0.0039 -0.6728 0.6128 -4.0371 0.0059 -0.6078 0.0005 -0.5937 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: 0.0164 0.2612 0.0199 0.3376 0.7838 0.5003 0.0027 0.4463 :VZZ001: EFG INSIDE SPHERE 1 = -0.058170 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.446358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0203 0.6327 0.7893 0.0033 0.2108 0.4219 0.0000 0.1870 0.3246 0.2777 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: 0.0039 -0.6727 0.6128 -4.0372 0.0059 -0.6076 0.0005 -0.5938 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: 0.0164 0.2610 0.0199 0.3378 0.7834 0.5001 0.0027 0.4462 :VZZ002: EFG INSIDE SPHERE 2 = 0.002998 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.791980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1982 0.5373 0.0417 0.0138 0.1789 0.3584 0.0000 0.0086 0.0183 0.0147 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: 0.1928 -1.6178 0.5120 -0.4238 0.0013 -0.6197 0.0005 -0.6012 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: 0.0055 0.3697 0.0253 0.4215 0.0404 0.4207 0.0132 0.4722 :VZZ003: EFG INSIDE SPHERE 3 = 0.376823 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.557382 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1708 0.3839 0.0021 0.0004 0.1307 0.1247 0.1284 0.0004 0.0004 0.0005 0.0003 0.0005 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1668 -0.6389 0.0028 -0.5605 0.0003 -0.8841 0.0001 -1.7186 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0040 0.4557 0.3810 0.4108 0.0018 0.4759 0.0004 0.4474 QXX QXY QYY QZZ UP TO R :VZZ004: -0.23872 -0.45032 0.27841 -0.03969 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.216845 :SUM : SUM OF EIGENVALUES = -4.719296654 SCF: DOING PROCESSOR FILE: 8 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.393651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0195 0.6078 0.7625 0.0031 0.2024 0.4053 0.0000 0.1794 0.3129 0.2703 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: 0.0037 -0.6761 0.5888 -4.0370 0.0058 -0.6053 0.0005 -0.5971 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: 0.0158 0.2543 0.0189 0.3361 0.7568 0.5005 0.0026 0.4506 :VZZ001: EFG INSIDE SPHERE 1 = 0.000123 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.393171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0195 0.6078 0.7620 0.0031 0.2024 0.4053 0.0000 0.1795 0.3124 0.2700 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: 0.0037 -0.6759 0.5888 -4.0371 0.0058 -0.6051 0.0005 -0.5972 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: 0.0158 0.2548 0.0190 0.3361 0.7562 0.5003 0.0026 0.4507 :VZZ002: EFG INSIDE SPHERE 2 = -0.027933 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.760619 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1902 0.5169 0.0384 0.0141 0.1721 0.3448 0.0000 0.0080 0.0170 0.0135 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: 0.1853 -1.6174 0.4904 -0.4254 0.0013 -0.6192 0.0005 -0.6026 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: 0.0050 0.3755 0.0265 0.4144 0.0371 0.4246 0.0136 0.4730 :VZZ003: EFG INSIDE SPHERE 3 = 0.309044 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.536667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1639 0.3701 0.0020 0.0004 0.1264 0.1204 0.1234 0.0004 0.0004 0.0004 0.0003 0.0005 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1602 -0.6395 0.0029 -0.5505 0.0003 -0.9053 0.0001 -1.6940 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0038 0.4608 0.3672 0.4132 0.0017 0.4792 0.0004 0.4456 QXX QXY QYY QZZ UP TO R :VZZ004: -0.25376 -0.44535 0.25648 -0.00273 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 8.863349 :SUM : SUM OF EIGENVALUES = -4.524591012 SCF: DOING PROCESSOR FILE: 9 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.449314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0207 0.6325 0.7922 0.0033 0.2107 0.4218 0.0000 0.1871 0.3227 0.2824 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: 0.0039 -0.6747 0.6128 -4.0371 0.0060 -0.6048 0.0005 -0.5962 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: 0.0168 0.2645 0.0196 0.3354 0.7862 0.5007 0.0027 0.4453 :VZZ001: EFG INSIDE SPHERE 1 = -0.196409 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.449759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0207 0.6325 0.7926 0.0033 0.2107 0.4218 0.0000 0.1871 0.3226 0.2830 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: 0.0039 -0.6747 0.6128 -4.0372 0.0060 -0.6049 0.0005 -0.5962 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 0.2643 0.0196 0.3353 0.7867 0.5007 0.0027 0.4453 :VZZ002: EFG INSIDE SPHERE 2 = -0.212507 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.792488 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1982 0.5376 0.0414 0.0143 0.1782 0.3594 0.0000 0.0082 0.0162 0.0170 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: 0.1928 -1.6178 0.5114 -0.4244 0.0014 -0.6182 0.0005 -0.6019 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: 0.0055 0.3778 0.0262 0.4165 0.0401 0.4265 0.0138 0.4693 :VZZ003: EFG INSIDE SPHERE 3 = 1.320228 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.557540 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1708 0.3840 0.0021 0.0004 0.1322 0.1241 0.1278 0.0004 0.0004 0.0004 0.0004 0.0005 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1667 -0.6391 0.0029 -0.5580 0.0003 -0.8927 0.0001 -1.6997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0041 0.4572 0.3811 0.4112 0.0018 0.4764 0.0004 0.4483 QXX QXY QYY QZZ UP TO R :VZZ004: -0.35777 -0.58979 0.32348 0.03429 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 9.224052 :SUM : SUM OF EIGENVALUES = -4.713191294 SCF: DOING PROCESSOR FILE: 10 :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 1.308849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.0192 0.5821 0.7039 0.0029 0.1940 0.3881 0.0000 0.1725 0.2832 0.2482 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: 0.0036 -0.6753 0.5648 -4.0372 0.0056 -0.6029 0.0005 -0.5973 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: 0.0156 0.2658 0.0174 0.3243 0.6983 0.4950 0.0024 0.4372 :VZZ001: EFG INSIDE SPHERE 1 = -0.604480 UP TO R = 1.93000 :POS002: AT.NR. -2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 1.308521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.0192 0.5821 0.7036 0.0029 0.1941 0.3881 0.0000 0.1725 0.2833 0.2477 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: 0.0036 -0.6752 0.5648 -4.0373 0.0056 -0.6028 0.0005 -0.5974 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 0.2660 0.0174 0.3244 0.6980 0.4949 0.0024 0.4372 :VZZ002: EFG INSIDE SPHERE 2 = -0.588086 UP TO R = 1.93000 :POS003: AT.NR. -3 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 0.730288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 0.1827 0.4955 0.0377 0.0134 0.1637 0.3319 0.0000 0.0073 0.0133 0.0171 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: 0.1777 -1.6179 0.4713 -0.4243 0.0012 -0.6198 0.0005 -0.6008 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: 0.0051 0.3800 0.0242 0.4177 0.0364 0.4261 0.0130 0.4691 :VZZ003: EFG INSIDE SPHERE 3 = 1.827026 UP TO R = 2.47000 :POS004: AT.NR. -4 POSITION = 0.75000 0.20440 0.29560 MULTIPLICITY = 6 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 - 5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 0.509501 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-Y Z :QTL004: 0.1571 0.3500 0.0018 0.0004 0.1214 0.1118 0.1167 0.0004 0.0004 0.0004 0.0003 0.0004 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 0.1537 -0.6390 0.0027 -0.5609 0.0003 -0.8924 0.0001 -1.6930 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0034 0.4397 0.3473 0.4083 0.0015 0.4637 0.0004 0.4462 QXX QXY QYY QZZ UP TO R :VZZ004: -0.41067 -0.68753 0.38298 0.02769 1.710 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 8.414479 :SUM : SUM OF EIGENVALUES = -4.399674894 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 CLMVAL summation of file 6 CLMVAL summation of file 7 CLMVAL summation of file 8 CLMVAL summation of file 9 CLMVAL summation of file 10 ATOM NUMBER= 1 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= 3 CLM(R) FOR L -4 M= 3 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 3 CLM(R) FOR L -6 M= 3 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 ATOM NUMBER= 2 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= 3 CLM(R) FOR L -4 M= 3 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 3 CLM(R) FOR L -6 M= 3 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 ATOM NUMBER= 3 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 3 M= 3 CLM(R) FOR L -3 M= 3 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 3 CLM(R) FOR L -4 M= 3 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 3 CLM(R) FOR L -5 M= 3 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 3 CLM(R) FOR L -6 M= 3 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 ATOM NUMBER= 4 CLM(R) FOR L 0 M= 0 CLM(R) FOR L 1 M= 0 CLM(R) FOR L 1 M= 1 CLM(R) FOR L -1 M= 1 CLM(R) FOR L 2 M= 0 CLM(R) FOR L 2 M= 1 CLM(R) FOR L -2 M= 1 CLM(R) FOR L 2 M= 2 CLM(R) FOR L -2 M= 2 CLM(R) FOR L 3 M= 0 CLM(R) FOR L 3 M= 1 CLM(R) FOR L -3 M= 1 CLM(R) FOR L 3 M= 2 CLM(R) FOR L -3 M= 2 CLM(R) FOR L 3 M= 3 CLM(R) FOR L -3 M= 3 CLM(R) FOR L 4 M= 0 CLM(R) FOR L 4 M= 1 CLM(R) FOR L -4 M= 1 CLM(R) FOR L 4 M= 2 CLM(R) FOR L -4 M= 2 CLM(R) FOR L 4 M= 3 CLM(R) FOR L -4 M= 3 CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 CLM(R) FOR L 5 M= 0 CLM(R) FOR L 5 M= 1 CLM(R) FOR L -5 M= 1 CLM(R) FOR L 5 M= 2 CLM(R) FOR L -5 M= 2 CLM(R) FOR L 5 M= 3 CLM(R) FOR L -5 M= 3 CLM(R) FOR L 5 M= 4 CLM(R) FOR L -5 M= 4 CLM(R) FOR L 5 M= 5 CLM(R) FOR L -5 M= 5 CLM(R) FOR L 6 M= 0 CLM(R) FOR L 6 M= 1 CLM(R) FOR L -6 M= 1 CLM(R) FOR L 6 M= 2 CLM(R) FOR L -6 M= 2 CLM(R) FOR L 6 M= 3 CLM(R) FOR L -6 M= 3 CLM(R) FOR L 6 M= 4 CLM(R) FOR L -6 M= 4 CLM(R) FOR L 6 M= 5 CLM(R) FOR L -6 M= 5 CLM(R) FOR L 6 M= 6 CLM(R) FOR L -6 M= 6 DMAT summation of file 1 LaNiO3.dmat_1 DMAT summation of file 2 LaNiO3.dmat_2 DMAT summation of file 3 LaNiO3.dmat_3 DMAT summation of file 4 LaNiO3.dmat_4 DMAT summation of file 5 LaNiO3.dmat_5 DMAT summation of file 6 LaNiO3.dmat_6 DMAT summation of file 7 LaNiO3.dmat_7 DMAT summation of file 8 LaNiO3.dmat_8 DMAT summation of file 9 LaNiO3.dmat_9 DMAT summation of file 10 LaNiO3.dmat_10 Summing 10 SCFdm Files: LaNiO3.scfdm SCFdmat: DOING PROCESSOR FILE: 1 opening LaNiO3.scfdm_1