******Program DMFT: Computes Gloc and Delta for Dynamical Mean Field Theory calculation ****** CALCULATION WITH COMPLEX VECTORS CALCULATION WITH SOC VECTORS REQUIRED Running DMFT in mpi mode numkpt= 49 0.03846 0.03846 0.25000 8.00000 0.03846 0.11538 0.25000 8.00000 0.03846 0.19231 0.25000 8.00000 0.03846 0.26923 0.25000 8.00000 0.03846 0.34615 0.25000 8.00000 0.03846 0.42308 0.25000 8.00000 0.03846 0.50000 0.25000 4.00000 0.11538 0.03846 0.25000 8.00000 0.11538 0.11538 0.25000 8.00000 0.11538 0.19231 0.25000 8.00000 0.11538 0.26923 0.25000 8.00000 0.11538 0.34615 0.25000 8.00000 0.11538 0.42308 0.25000 8.00000 0.11538 0.50000 0.25000 4.00000 0.19231 0.03846 0.25000 8.00000 0.19231 0.11538 0.25000 8.00000 0.19231 0.19231 0.25000 8.00000 0.19231 0.26923 0.25000 8.00000 0.19231 0.34615 0.25000 8.00000 0.19231 0.42308 0.25000 8.00000 0.19231 0.50000 0.25000 4.00000 0.26923 0.03846 0.25000 8.00000 0.26923 0.11538 0.25000 8.00000 0.26923 0.19231 0.25000 8.00000 0.26923 0.26923 0.25000 8.00000 0.26923 0.34615 0.25000 8.00000 0.26923 0.42308 0.25000 8.00000 0.26923 0.50000 0.25000 4.00000 0.34615 0.03846 0.25000 8.00000 0.34615 0.11538 0.25000 8.00000 0.34615 0.19231 0.25000 8.00000 0.34615 0.26923 0.25000 8.00000 0.34615 0.34615 0.25000 8.00000 0.34615 0.42308 0.25000 8.00000 0.34615 0.50000 0.25000 4.00000 0.42308 0.03846 0.25000 8.00000 0.42308 0.11538 0.25000 8.00000 0.42308 0.19231 0.25000 8.00000 0.42308 0.26923 0.25000 8.00000 0.42308 0.34615 0.25000 8.00000 0.42308 0.42308 0.25000 8.00000 0.42308 0.50000 0.25000 4.00000 0.50000 0.03846 0.25000 4.00000 0.50000 0.11538 0.25000 4.00000 0.50000 0.19231 0.25000 4.00000 0.50000 0.26923 0.25000 4.00000 0.50000 0.34615 0.25000 4.00000 0.50000 0.42308 0.25000 4.00000 0.50000 0.50000 0.25000 2.00000 -------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE = Sr2IrO4 LATTICE = P LATTICE CONSTANTS ARE = 10.3923240 10.3923240 48.7247820 NUMBER OF ATOMS IN UNITCELL = 12 MODE OF CALCULATION IS = RELA IORD= 8 FNAMES= ./Sr2IrO4-AFM2.vectorso_1 ./Sr2IrO4-AFM2.vectorsodn_1 Sr2IrO4-AFM2.energyso_1 Sr2IrO4-AFM2.energysodn_1 BR1, BR2 0.60460 -0.00000 -0.00000 0.60460 -0.00000 -0.00000 0.00000 0.60460 -0.00000 0.00000 0.60460 -0.00000 0.00000 0.00000 0.12895 0.00000 0.00000 0.12895 Energy window: -0.1470 < E < 1.323 Projected density of states calculation for 8 atoms --------- atom 1 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 2 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 3 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 4 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 5 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 6 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 7 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 --------- atom 8 ------------- l= 2 qsplit= 1 Symmetrization over eq. k-points is performed New local rotation matrix in global orthogonal system new x new y new z users (crotloc) matrix: -0.5539320-0.8325620 0.0000000 0.8325620-0.5539320 0.0000000 0.0000000 0.0000000 1.0000000 ********** Start Reading Cix file ************* Correlated block number 1 Correlated index= 1 7 0 0 0 0 0 0 0 0 8 2 0 9 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.2810 -0.0000 0.0000 0.4128 -0.2810 -0.1811 0.5838 0.0000 -0.0000 0.1811 0.2810 0.0000 0.0000 -0.4128 -0.2810 0.1811 0.5838 0.0000 -0.0000 -0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= 0.0249 0.0000 0.0000 -0.4128 -0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.0249 -0.0000 0.0000 0.4128 -0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 2 Correlated index= 2 8 9 0 0 0 0 0 0 0 7 1 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= -0.2810 0.0000 0.0000 -0.4128 0.2810 0.1811 -0.5838 0.0000 0.0000 -0.1811 -0.2810 0.0000 0.0000 0.4128 0.2810 -0.1811 -0.5838 0.0000 0.0000 0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= -0.0249 -0.0000 0.0000 0.4128 0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 -0.0249 0.0000 0.0000 -0.4128 0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 3 Correlated index= 2 8 9 0 0 0 0 0 0 0 7 1 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= -0.2810 0.0000 0.0000 -0.4128 0.2810 0.1811 -0.5838 0.0000 0.0000 -0.1811 -0.2810 0.0000 0.0000 0.4128 0.2810 -0.1811 -0.5838 0.0000 0.0000 0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= -0.0249 -0.0000 0.0000 0.4128 0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 -0.0249 0.0000 0.0000 -0.4128 0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 4 Correlated index= 1 7 0 0 0 0 0 0 0 0 8 2 0 9 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.2810 -0.0000 0.0000 0.4128 -0.2810 -0.1811 0.5838 0.0000 -0.0000 0.1811 0.2810 0.0000 0.0000 -0.4128 -0.2810 0.1811 0.5838 0.0000 -0.0000 -0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= 0.0249 0.0000 0.0000 -0.4128 -0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.0249 -0.0000 0.0000 0.4128 -0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 5 Correlated index= 2 8 9 0 0 0 0 0 0 0 7 1 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= -0.2810 0.0000 0.0000 -0.4128 0.2810 0.1811 -0.5838 0.0000 0.0000 -0.1811 -0.2810 0.0000 0.0000 0.4128 0.2810 -0.1811 -0.5838 0.0000 0.0000 0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= -0.0249 -0.0000 0.0000 0.4128 0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 -0.0249 0.0000 0.0000 -0.4128 0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 6 Correlated index= 1 7 0 0 0 0 0 0 0 0 8 2 0 9 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.2810 -0.0000 0.0000 0.4128 -0.2810 -0.1811 0.5838 0.0000 -0.0000 0.1811 0.2810 0.0000 0.0000 -0.4128 -0.2810 0.1811 0.5838 0.0000 -0.0000 -0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= 0.0249 0.0000 0.0000 -0.4128 -0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.0249 -0.0000 0.0000 0.4128 -0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 7 Correlated index= 1 7 0 0 0 0 0 0 0 0 8 2 0 9 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= 0.2810 -0.0000 0.0000 0.4128 -0.2810 -0.1811 0.5838 0.0000 -0.0000 0.1811 0.2810 0.0000 0.0000 -0.4128 -0.2810 0.1811 0.5838 0.0000 -0.0000 -0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= 0.0249 0.0000 0.0000 -0.4128 -0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.0249 -0.0000 0.0000 0.4128 -0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 Correlated block number 8 Correlated index= 2 8 9 0 0 0 0 0 0 0 7 1 0 0 0 0 0 0 0 0 9 0 4 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Real part of unitary matrix= -0.2810 0.0000 0.0000 -0.4128 0.2810 0.1811 -0.5838 0.0000 0.0000 -0.1811 -0.2810 0.0000 0.0000 0.4128 0.2810 -0.1811 -0.5838 0.0000 0.0000 0.1811 -0.2919 0.0000 0.0000 0.3974 0.2919 0.4128 0.2561 0.0000 0.0000 -0.4128 0.2919 0.0000 0.0000 0.3974 -0.2919 0.4128 -0.2561 0.0000 -0.0000 -0.4128 0.0000 0.5000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7071 0.0000 0.0000 -0.5000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7071 -0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.7071 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.5000 0.0000 0.0000 0.0000 0.5000 Imaginary part of unitary matrix= -0.0249 -0.0000 0.0000 0.4128 0.0249 -0.2163 0.0000 0.0000 0.0000 0.2163 -0.0249 0.0000 0.0000 -0.4128 0.0249 0.2163 0.0000 0.0000 0.0000 -0.2163 0.2919 -0.0000 0.0000 0.0353 -0.2919 0.0000 -0.3060 0.0000 0.0000 0.0000 -0.2919 -0.0000 0.0000 0.0353 0.2919 0.0000 0.3060 0.0000 -0.0000 0.0000 -0.0000 -0.5000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 -0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.3536 0.0000 0.0000 0.0000 0.0000 0.0000 At least one transformation matrix is not Identity Magnetic system with s-o coupling; M theta, phi: 0.0000 0.0000 Inside ROTDEF Operation 1 transforms atom 1 from first atom 1 Operation 5 transforms atom 2 from first atom 1 Operation 2 transforms atom 3 from first atom 1 Operation 6 transforms atom 4 from first atom 1 Operation 1 transforms atom 5 from first atom 5 Operation 5 transforms atom 6 from first atom 5 Operation 2 transforms atom 7 from first atom 5 Operation 6 transforms atom 8 from first atom 5 Operation 1 transforms atom 9 from first atom 9 Operation 5 transforms atom 10 from first atom 9 Operation 2 transforms atom 11 from first atom 9 Operation 6 transforms atom 12 from first atom 9 Operation 1 transforms atom 13 from first atom 13 Operation 5 transforms atom 14 from first atom 13 Operation 2 transforms atom 15 from first atom 13 Operation 6 transforms atom 16 from first atom 13 Operation 1 transforms atom 17 from first atom 17 Operation 5 transforms atom 18 from first atom 17 Operation 2 transforms atom 19 from first atom 17 Operation 6 transforms atom 20 from first atom 17 Operation 1 transforms atom 21 from first atom 21 Operation 5 transforms atom 22 from first atom 21 Operation 2 transforms atom 23 from first atom 21 Operation 6 transforms atom 24 from first atom 21 Operation 1 transforms atom 25 from first atom 25 Operation 5 transforms atom 26 from first atom 25 Operation 2 transforms atom 27 from first atom 25 Operation 6 transforms atom 28 from first atom 25 Operation 1 transforms atom 29 from first atom 29 Operation 5 transforms atom 30 from first atom 29 Operation 2 transforms atom 31 from first atom 29 Operation 6 transforms atom 32 from first atom 29 Operation 1 transforms atom 33 from first atom 33 Operation 5 transforms atom 34 from first atom 33 Operation 2 transforms atom 35 from first atom 33 Operation 6 transforms atom 36 from first atom 33 Operation 1 transforms atom 37 from first atom 37 Operation 5 transforms atom 38 from first atom 37 Operation 2 transforms atom 39 from first atom 37 Operation 6 transforms atom 40 from first atom 37 Operation 1 transforms atom 41 from first atom 41 Operation 5 transforms atom 42 from first atom 41 Operation 4 transforms atom 43 from first atom 41 Operation 8 transforms atom 44 from first atom 41 Operation 3 transforms atom 45 from first atom 41 Operation 7 transforms atom 46 from first atom 41 Operation 2 transforms atom 47 from first atom 41 Operation 6 transforms atom 48 from first atom 41 Operation 1 transforms atom 49 from first atom 49 Operation 5 transforms atom 50 from first atom 49 Operation 4 transforms atom 51 from first atom 49 Operation 8 transforms atom 52 from first atom 49 Operation 3 transforms atom 53 from first atom 49 Operation 7 transforms atom 54 from first atom 49 Operation 2 transforms atom 55 from first atom 49 Operation 6 transforms atom 56 from first atom 49 Actual position of atom 1 is: 0.250000 0.000000 0.875000 Actual position of atom 2 is: -0.250000 0.000000 -0.875000 Actual position of atom 3 is: 0.750000 0.000000 -0.375000 Actual position of atom 4 is: 0.250000 0.000000 1.375000 Actual position of atom 5 is: 0.750000 0.500000 0.375000 Actual position of atom 6 is: -0.750000 -0.500000 -0.375000 Actual position of atom 7 is: 1.250000 -0.500000 0.125000 Actual position of atom 8 is: -0.250000 0.500000 0.875000 Actual position of atom 9 is: 0.250000 0.000000 0.050530 Actual position of atom 10 is: -0.250000 0.000000 -0.050530 Actual position of atom 11 is: 0.750000 0.000000 0.449470 Actual position of atom 12 is: 0.250000 0.000000 0.550530 Actual position of atom 13 is: 0.750000 0.500000 0.550530 Actual position of atom 14 is: -0.750000 -0.500000 -0.550530 Actual position of atom 15 is: 1.250000 -0.500000 -0.050530 Actual position of atom 16 is: -0.250000 0.500000 1.050530 Actual position of atom 17 is: 0.250000 0.500000 0.800530 Actual position of atom 18 is: -0.250000 -0.500000 -0.800530 Actual position of atom 19 is: 0.750000 -0.500000 -0.300530 Actual position of atom 20 is: 0.250000 0.500000 1.300530 Actual position of atom 21 is: 0.750000 0.000000 0.300530 Actual position of atom 22 is: -0.750000 0.000000 -0.300530 Actual position of atom 23 is: 1.250000 0.000000 0.199470 Actual position of atom 24 is: -0.250000 0.000000 0.800530 Actual position of atom 25 is: 0.250000 0.000000 0.955200 Actual position of atom 26 is: -0.250000 0.000000 -0.955200 Actual position of atom 27 is: 0.750000 0.000000 -0.455200 Actual position of atom 28 is: 0.250000 0.000000 1.455200 Actual position of atom 29 is: 0.750000 0.500000 0.455200 Actual position of atom 30 is: -0.750000 -0.500000 -0.455200 Actual position of atom 31 is: 1.250000 -0.500000 0.044800 Actual position of atom 32 is: -0.250000 0.500000 0.955200 Actual position of atom 33 is: 0.250000 0.500000 0.705200 Actual position of atom 34 is: -0.250000 -0.500000 -0.705200 Actual position of atom 35 is: 0.750000 -0.500000 -0.205200 Actual position of atom 36 is: 0.250000 0.500000 1.205200 Actual position of atom 37 is: 0.750000 0.000000 0.205200 Actual position of atom 38 is: -0.750000 0.000000 -0.205200 Actual position of atom 39 is: 1.250000 0.000000 0.294800 Actual position of atom 40 is: -0.250000 0.000000 0.705200 Actual position of atom 41 is: 0.949760 0.300240 0.125000 Actual position of atom 42 is: -0.949760 -0.300240 -0.125000 Actual position of atom 43 is: -0.449760 -0.300240 0.125000 Actual position of atom 44 is: 1.449760 0.300240 -0.125000 Actual position of atom 45 is: -0.949760 0.300240 0.375000 Actual position of atom 46 is: 0.949760 -0.300240 0.625000 Actual position of atom 47 is: 1.449760 -0.300240 0.375000 Actual position of atom 48 is: -0.449760 0.300240 0.625000 Actual position of atom 49 is: 0.449760 0.800240 0.625000 Actual position of atom 50 is: -0.449760 -0.800240 -0.625000 Actual position of atom 51 is: 0.050240 -0.800240 0.625000 Actual position of atom 52 is: 0.949760 0.800240 -0.625000 Actual position of atom 53 is: -0.449760 0.800240 -0.125000 Actual position of atom 54 is: 0.449760 -0.800240 1.125000 Actual position of atom 55 is: 0.949760 -0.800240 -0.125000 Actual position of atom 56 is: 0.050240 0.800240 1.125000 Combined transformation (acting on k-point) for correlated atoms including users rotation and internal local rotation catom 1 atom 1 -0.33491 -0.50337 0.00000 0.50337 -0.33491 -0.00000 0.00000 0.00000 0.12895 catom 2 atom 2 0.33491 0.50337 -0.00000 -0.50337 0.33491 0.00000 0.00000 0.00000 -0.12895 catom 3 atom 3 -0.33491 0.50337 -0.00000 0.50337 0.33491 0.00000 0.00000 0.00000 -0.12895 catom 4 atom 4 0.33491 -0.50337 0.00000 -0.50337 -0.33491 -0.00000 0.00000 0.00000 0.12895 catom 5 atom 5 -0.33491 -0.50337 0.00000 0.50337 -0.33491 -0.00000 0.00000 0.00000 0.12895 catom 6 atom 6 0.33491 0.50337 -0.00000 -0.50337 0.33491 0.00000 0.00000 0.00000 -0.12895 catom 7 atom 7 -0.33491 0.50337 -0.00000 0.50337 0.33491 0.00000 0.00000 0.00000 -0.12895 catom 8 atom 8 0.33491 -0.50337 0.00000 -0.50337 -0.33491 -0.00000 0.00000 0.00000 0.12895 SPIN COORD SYSTEM: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 2 3.14159265358979 -1.00000000000000 in global cartezian coordinates: -1.000000 -0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: -1.000000 -0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 3 6.28318539460237 -1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 -0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 -0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 1.000000 4 3.14159274101257 1.00000000000000 in global cartezian coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 5 0.000000000000000E+000 1.00000000000000 in global cartezian coordinates: -1.000000 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: -1.000000 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 6 3.14159265358979 -1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 1.000000 7 6.28318539460237 -1.00000000000000 in global cartezian coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 ____________________________ in spin coordinates: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 8 3.14159274101257 1.00000000000000 FNAME= Sr2IrO4-AFM2.energyso_1 60 FNAME= Sr2IrO4-AFM2.energysodn_1 59 Found EF.dat and EF is 0.582500180993905 EF finally set to 7.92531800000000 ********** Information about the atomic index arrays ************ iatom= 1 2 3 4 5 6 7 8 isort= 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 csort= 1 2 0 0 0 0 0 0 0 0 0 0 maxucase= 2 icase, iucase, jatom, latom= 1 1 1 1 icase, iucase, jatom, latom= 2 1 1 2 icase, iucase, jatom, latom= 3 1 1 3 icase, iucase, jatom, latom= 4 1 1 4 icase, iucase, jatom, latom= 5 2 2 5 icase, iucase, jatom, latom= 6 2 2 6 icase, iucase, jatom, latom= 7 2 2 7 icase, iucase, jatom, latom= 8 2 2 8 ***** Arrays for correlated blocks ****** norbitals= 8 maxdim2= 10 iorbital( 1, 1)= 1 iorbital( 2, 1)= 2 iorbital( 3, 1)= 3 iorbital( 4, 1)= 4 iorbital( 5, 1)= 5 iorbital( 6, 1)= 6 iorbital( 7, 1)= 7 iorbital( 8, 1)= 8 cix( 1, 1)= 1 cix( 2, 1)= 2 cix( 3, 1)= 3 cix( 4, 1)= 4 cix( 5, 1)= 5 cix( 6, 1)= 6 cix( 7, 1)= 7 cix( 8, 1)= 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 1 1 1 1 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 2 1 2 2 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 3 1 3 3 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 4 1 4 4 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 5 1 5 5 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 6 1 6 6 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 7 1 7 7 10 10 10 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 1 1 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 2 2 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 3 3 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 4 4 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 5 5 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 6 6 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 7 7 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 8 8 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 9 9 icase,lcase,icix,iorb,nind1,ip1,iSx= 8 1 8 8 10 10 10 cixdim( 1)=10 noccur( 1, 1)= 1 noccur( 2, 1)= 1 noccur( 3, 1)= 1 noccur( 4, 1)= 1 noccur( 5, 1)= 1 noccur( 6, 1)= 1 noccur( 7, 1)= 1 noccur( 8, 1)= 1 noccur( 9, 1)= 2 cixdim( 2)=10 noccur( 1, 2)= 1 noccur( 2, 2)= 1 noccur( 3, 2)= 1 noccur( 4, 2)= 1 noccur( 5, 2)= 1 noccur( 6, 2)= 1 noccur( 7, 2)= 1 noccur( 8, 2)= 1 noccur( 9, 2)= 2 cixdim( 3)=10 noccur( 1, 3)= 1 noccur( 2, 3)= 1 noccur( 3, 3)= 1 noccur( 4, 3)= 1 noccur( 5, 3)= 1 noccur( 6, 3)= 1 noccur( 7, 3)= 1 noccur( 8, 3)= 1 noccur( 9, 3)= 2 cixdim( 4)=10 noccur( 1, 4)= 1 noccur( 2, 4)= 1 noccur( 3, 4)= 1 noccur( 4, 4)= 1 noccur( 5, 4)= 1 noccur( 6, 4)= 1 noccur( 7, 4)= 1 noccur( 8, 4)= 1 noccur( 9, 4)= 2 cixdim( 5)=10 noccur( 1, 5)= 1 noccur( 2, 5)= 1 noccur( 3, 5)= 1 noccur( 4, 5)= 1 noccur( 5, 5)= 1 noccur( 6, 5)= 1 noccur( 7, 5)= 1 noccur( 8, 5)= 1 noccur( 9, 5)= 2 cixdim( 6)=10 noccur( 1, 6)= 1 noccur( 2, 6)= 1 noccur( 3, 6)= 1 noccur( 4, 6)= 1 noccur( 5, 6)= 1 noccur( 6, 6)= 1 noccur( 7, 6)= 1 noccur( 8, 6)= 1 noccur( 9, 6)= 2 cixdim( 7)=10 noccur( 1, 7)= 1 noccur( 2, 7)= 1 noccur( 3, 7)= 1 noccur( 4, 7)= 1 noccur( 5, 7)= 1 noccur( 6, 7)= 1 noccur( 7, 7)= 1 noccur( 8, 7)= 1 noccur( 9, 7)= 2 cixdim( 8)=10 noccur( 1, 8)= 1 noccur( 2, 8)= 1 noccur( 3, 8)= 1 noccur( 4, 8)= 1 noccur( 5, 8)= 1 noccur( 6, 8)= 1 noccur( 7, 8)= 1 noccur( 8, 8)= 1 noccur( 9, 8)= 2 iSx( 1, 1)= 1 iSx( 2, 1)= 2 iSx( 3, 1)= 3 iSx( 4, 1)= 4 iSx( 5, 1)= 5 iSx( 6, 1)= 6 iSx( 7, 1)= 7 iSx( 8, 1)= 8 iSx( 9, 1)= 9 iSx(10, 1)= 10 iSx( 1, 2)= 1 iSx( 2, 2)= 2 iSx( 3, 2)= 3 iSx( 4, 2)= 4 iSx( 5, 2)= 5 iSx( 6, 2)= 6 iSx( 7, 2)= 7 iSx( 8, 2)= 8 iSx( 9, 2)= 9 iSx(10, 2)= 10 iSx( 1, 3)= 1 iSx( 2, 3)= 2 iSx( 3, 3)= 3 iSx( 4, 3)= 4 iSx( 5, 3)= 5 iSx( 6, 3)= 6 iSx( 7, 3)= 7 iSx( 8, 3)= 8 iSx( 9, 3)= 9 iSx(10, 3)= 10 iSx( 1, 4)= 1 iSx( 2, 4)= 2 iSx( 3, 4)= 3 iSx( 4, 4)= 4 iSx( 5, 4)= 5 iSx( 6, 4)= 6 iSx( 7, 4)= 7 iSx( 8, 4)= 8 iSx( 9, 4)= 9 iSx(10, 4)= 10 iSx( 1, 5)= 1 iSx( 2, 5)= 2 iSx( 3, 5)= 3 iSx( 4, 5)= 4 iSx( 5, 5)= 5 iSx( 6, 5)= 6 iSx( 7, 5)= 7 iSx( 8, 5)= 8 iSx( 9, 5)= 9 iSx(10, 5)= 10 iSx( 1, 6)= 1 iSx( 2, 6)= 2 iSx( 3, 6)= 3 iSx( 4, 6)= 4 iSx( 5, 6)= 5 iSx( 6, 6)= 6 iSx( 7, 6)= 7 iSx( 8, 6)= 8 iSx( 9, 6)= 9 iSx(10, 6)= 10 iSx( 1, 7)= 1 iSx( 2, 7)= 2 iSx( 3, 7)= 3 iSx( 4, 7)= 4 iSx( 5, 7)= 5 iSx( 6, 7)= 6 iSx( 7, 7)= 7 iSx( 8, 7)= 8 iSx( 9, 7)= 9 iSx(10, 7)= 10 iSx( 1, 8)= 1 iSx( 2, 8)= 2 iSx( 3, 8)= 3 iSx( 4, 8)= 4 iSx( 5, 8)= 5 iSx( 6, 8)= 6 iSx( 7, 8)= 7 iSx( 8, 8)= 8 iSx( 9, 8)= 9 iSx(10, 8)= 10 nindo( 1)= 10 nindo( 2)= 10 nindo( 3)= 10 nindo( 4)= 10 nindo( 5)= 10 nindo( 6)= 10 nindo( 7)= 10 nindo( 8)= 10 CF for iorb1= 1 iorb2= 1 0.28101711 0.02493444 -0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 -0.28101711 -0.02493444 -0.18107777 0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 0.18107777 -0.21634043 0.28101711 0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 -0.28101711 -0.02493444 0.18107777 -0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 -0.18107777 0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 2 iorb2= 2 -0.28101711 -0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 0.28101711 0.02493444 0.18107777 -0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 -0.18107777 0.21634043 -0.28101711 -0.02493444 0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 0.28101711 0.02493444 -0.18107777 0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 0.18107777 -0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 3 iorb2= 3 -0.28101711 -0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 0.28101711 0.02493444 0.18107777 -0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 -0.18107777 0.21634043 -0.28101711 -0.02493444 0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 0.28101711 0.02493444 -0.18107777 0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 0.18107777 -0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 4 iorb2= 4 0.28101711 0.02493444 -0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 -0.28101711 -0.02493444 -0.18107777 0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 0.18107777 -0.21634043 0.28101711 0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 -0.28101711 -0.02493444 0.18107777 -0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 -0.18107777 0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 5 iorb2= 5 -0.28101711 -0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 0.28101711 0.02493444 0.18107777 -0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 -0.18107777 0.21634043 -0.28101711 -0.02493444 0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 0.28101711 0.02493444 -0.18107777 0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 0.18107777 -0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 6 iorb2= 6 0.28101711 0.02493444 -0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 -0.28101711 -0.02493444 -0.18107777 0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 0.18107777 -0.21634043 0.28101711 0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 -0.28101711 -0.02493444 0.18107777 -0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 -0.18107777 0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 7 iorb2= 7 0.28101711 0.02493444 -0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 -0.28101711 -0.02493444 -0.18107777 0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 0.18107777 -0.21634043 0.28101711 0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 -0.28101711 -0.02493444 0.18107777 -0.21634043 0.58379391 0.00000000 0.00000000 0.00000000 -0.00000062 0.00000001 -0.18107777 0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 CF for iorb1= 8 iorb2= 8 -0.28101711 -0.02493444 0.00000049 -0.00000042 0.00000000 0.00000000 -0.41280463 0.41280463 0.28101711 0.02493444 0.18107777 -0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 -0.18107777 0.21634043 -0.28101711 -0.02493444 0.00000049 0.00000042 0.00000000 0.00000000 0.41280463 -0.41280463 0.28101711 0.02493444 -0.18107777 0.21634043 -0.58379391 0.00000000 0.00000000 0.00000000 0.00000062 0.00000001 0.18107777 -0.21634043 -0.29189696 0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 0.29189696 -0.29189696 0.41280463 0.00000000 0.25608266 -0.30595156 0.00000000 0.00000000 0.00000194 0.00000017 -0.41280463 0.00000000 0.29189696 -0.29189696 0.00000128 -0.00000146 0.00000000 0.00000000 0.39741820 0.03526265 -0.29189696 0.29189696 0.41280463 0.00000000 -0.25608266 0.30595156 0.00000000 0.00000000 -0.00000194 -0.00000017 -0.41280463 0.00000000 0.00000098 -0.00000085 0.50000000 -0.50000000 0.00000000 0.00000000 -0.00000074 -0.00000057 -0.00000098 0.00000085 -0.00000128 0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 0.00000128 -0.00000013 0.00000098 -0.00000085 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000074 0.00000057 -0.00000098 0.00000085 0.00000128 -0.00000013 -0.00000011 0.00000091 0.00000000 0.00000000 0.70710679 0.00000000 -0.00000128 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70710678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35355339 -0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 -0.35355339 0.35355339 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.35355339 0.35355339 0.50000001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000001 0.00000000 Rspin for iorb= 1 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.472265 -0.881457 0.000000 0.000000 0.000000 0.000000 0.472265 0.881457 Rspin for iorb= 2 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.472265 -0.881457 0.000000 0.000000 0.000000 0.000000 0.472265 0.881457 Rspin for iorb= 3 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.000000 -0.000000 -0.881457 0.472265 0.881457 0.472265 0.000000 0.000000 Rspin for iorb= 4 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.000000 -0.000000 -0.881457 0.472265 0.881457 0.472265 0.000000 0.000000 Rspin for iorb= 5 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.472265 -0.881457 0.000000 0.000000 0.000000 0.000000 0.472265 0.881457 Rspin for iorb= 6 angles= 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.472265 -0.881457 0.000000 0.000000 0.000000 0.000000 0.472265 0.881457 Rspin for iorb= 7 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.000000 -0.000000 -0.881457 0.472265 0.881457 0.472265 0.000000 0.000000 Rspin for iorb= 8 angles= 0.000000000000000E+000 3.14159265358979 0.000000000000000E+000 -2.15787590915155 0.000000000000000E+000 0.000000000000000E+000 Rspin= 0.000000 -0.000000 -0.881457 0.472265 0.881457 0.472265 0.000000 0.000000 Calculation for atom 1 which has iucase= 1 ATPAR for spin up ATOMIC PARAMETERS FOR Ir1 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722244E+00 0.142154E-01 0.701683E-01 0.344769E+00 1 0.721019E+00 0.699694E+00 0.450682E-01 -0.303042E+00 2 0.371781E+00 -0.412767E+00 -0.226062E+00 -0.421572E+00 3 -0.878480E+00 -0.788988E+00 0.685888E-01 0.346216E+00 LO COEFFICIENT: l,A,B,C 0 0.77819 8.00989 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14846 0.00000 0.97568 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31708 -5.07272 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23701 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94138 1.54820 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73744 9.44503 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03367 0.00000 0.99701 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ir1 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722244E+00 0.142154E-01 0.701683E-01 0.344769E+00 1 0.721019E+00 0.699694E+00 0.450682E-01 -0.303042E+00 2 0.371781E+00 -0.412767E+00 -0.226062E+00 -0.421572E+00 3 -0.878480E+00 -0.788988E+00 0.685888E-01 0.346216E+00 LO COEFFICIENT: l,A,B,C 0 0.77819 8.00989 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14846 0.00000 0.97568 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31708 -5.07272 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23701 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94138 1.54820 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73744 9.44503 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03367 0.00000 0.99701 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 8.977585480480089E-002 1 1 1 2 1.00000000000000 1 3 1 2 8.977585480480089E-002 1 1 2 1 1.00000000000000 1 3 2 1 8.977585480480089E-002 1 1 2 2 1.00000000000000 1 3 2 2 8.977585480480089E-002 2 2 1 1 6.147689514853044E-003 2 3 1 1 -4.480679865091791E-002 2 2 1 2 6.147689514853044E-003 2 3 1 2 -4.480679865091791E-002 2 2 2 1 6.147689514853044E-003 2 3 2 1 -4.480679865091791E-002 2 2 2 2 6.147689514853044E-003 2 3 2 2 -4.480679865091791E-002 3 1 1 1 8.977585480480089E-002 3 2 1 1 -4.480679865091791E-002 3 3 1 1 1.00000000000000 3 1 1 2 8.977585480480089E-002 3 2 1 2 -4.480679865091791E-002 3 3 1 2 1.00000000000000 3 1 2 1 8.977585480480089E-002 3 2 2 1 -4.480679865091791E-002 3 3 2 1 1.00000000000000 3 1 2 2 8.977585480480089E-002 3 2 2 2 -4.480679865091791E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.412669726230290 1 1 1 2 1.00000000000000 1 3 1 2 0.412669726230290 1 1 2 1 1.00000000000000 1 3 2 1 0.412669726230290 1 1 2 2 1.00000000000000 1 3 2 2 0.412669726230290 2 2 1 1 3.495429413419306E-002 2 3 1 1 -0.165874392308371 2 2 1 2 3.495429413419306E-002 2 3 1 2 -0.165874392308371 2 2 2 1 3.495429413419306E-002 2 3 2 1 -0.165874392308371 2 2 2 2 3.495429413419306E-002 2 3 2 2 -0.165874392308371 3 1 1 1 0.412669726230290 3 2 1 1 -0.165874392308371 3 3 1 1 1.00000000000000 3 1 1 2 0.412669726230290 3 2 1 2 -0.165874392308371 3 3 1 2 1.00000000000000 3 1 2 1 0.412669726230290 3 2 2 1 -0.165874392308371 3 3 2 1 1.00000000000000 3 1 2 2 0.412669726230290 3 2 2 2 -0.165874392308371 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 1.00000000000000 1 1 2 1 1.00000000000000 1 1 2 2 1.00000000000000 2 2 1 1 4.747653818085328E-002 2 2 1 2 4.747653818085328E-002 2 2 2 1 4.747653818085328E-002 2 2 2 2 4.747653818085328E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.192053945668241E-002 1 1 1 2 1.00000000000000 1 3 1 2 7.192053945668241E-002 1 1 2 1 1.00000000000000 1 3 2 1 7.192053945668241E-002 1 1 2 2 1.00000000000000 1 3 2 2 7.192053945668241E-002 2 2 1 1 5.113724793440431E-003 2 3 1 1 -3.177697782574813E-002 2 2 1 2 5.113724793440431E-003 2 3 1 2 -3.177697782574813E-002 2 2 2 1 5.113724793440431E-003 2 3 2 1 -3.177697782574813E-002 2 2 2 2 5.113724793440431E-003 2 3 2 2 -3.177697782574813E-002 3 1 1 1 7.192053945668241E-002 3 2 1 1 -3.177697782574813E-002 3 3 1 1 1.00000000000000 3 1 1 2 7.192053945668241E-002 3 2 1 2 -3.177697782574813E-002 3 3 1 2 1.00000000000000 3 1 2 1 7.192053945668241E-002 3 2 2 1 -3.177697782574813E-002 3 3 2 1 1.00000000000000 3 1 2 2 7.192053945668241E-002 3 2 2 2 -3.177697782574813E-002 3 3 2 2 1.00000000000000 Saving potential parameters for atom 1 into 1 Calculation for atom 2 which has iucase= 2 ATPAR for spin up ATOMIC PARAMETERS FOR Ir2 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722244E+00 0.142134E-01 0.701681E-01 0.344769E+00 1 0.721017E+00 0.699697E+00 0.450695E-01 -0.303041E+00 2 0.371783E+00 -0.412765E+00 -0.226061E+00 -0.421572E+00 3 -0.878480E+00 -0.788989E+00 0.685885E-01 0.346216E+00 LO COEFFICIENT: l,A,B,C 0 0.77819 8.00990 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14846 0.00000 0.97568 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31708 -5.07268 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23701 0.00000 0.87861 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94138 1.54821 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73743 9.44503 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03367 0.00000 0.99701 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Ir2 ENERGY PARAMETERS ARE 0.40 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.722244E+00 0.142154E-01 0.701683E-01 0.344769E+00 1 0.721019E+00 0.699694E+00 0.450682E-01 -0.303042E+00 2 0.371781E+00 -0.412767E+00 -0.226062E+00 -0.421572E+00 3 -0.878480E+00 -0.788988E+00 0.685888E-01 0.346216E+00 LO COEFFICIENT: l,A,B,C 0 0.77819 8.00989 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.14845 0.00000 0.97568 0.00000 LO COEFFICIENT: l,A,B,C 1 0.31708 -5.07272 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23700 0.00000 0.87862 0.00000 LO COEFFICIENT: l,A,B,C 2 0.94138 1.54820 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.73744 9.44503 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 3 0.03354 0.00000 0.99702 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 8.977653410280569E-002 1 1 1 2 0.999999999997718 1 3 1 2 8.978674942000438E-002 1 1 2 1 0.999999999997718 1 3 2 1 8.977468059905937E-002 1 1 2 2 1.00000000000000 1 3 2 2 8.978489591614153E-002 2 2 1 1 6.147704955056273E-003 2 3 1 1 -4.480711767380316E-002 2 2 1 2 6.147697234896301E-003 2 3 1 2 -4.480722217834571E-002 2 2 2 1 6.147697234896301E-003 2 3 2 1 -4.480683723533612E-002 2 2 2 2 6.147689514853044E-003 2 3 2 2 -4.480694174179450E-002 3 1 1 1 8.977653410280569E-002 3 2 1 1 -4.480711767380316E-002 3 3 1 1 1.00000000000000 3 1 1 2 8.977468059905937E-002 3 2 1 2 -4.480683723533612E-002 3 3 1 2 0.999999999944578 3 1 2 1 8.978674942000438E-002 3 2 2 1 -4.480722217834571E-002 3 3 2 1 0.999999999944578 3 1 2 2 8.978489591614153E-002 3 2 2 2 -4.480694174179450E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.412672495524136 1 1 1 2 0.999999999989896 1 3 1 2 0.412677929188822 1 1 2 1 0.999999999989896 1 3 2 1 0.412668551061040 1 1 2 2 1.00000000000000 1 3 2 2 0.412673984736658 2 2 1 1 3.495472835939256E-002 2 3 1 1 -0.165875273797066 2 2 1 2 3.495451124571072E-002 2 3 1 2 -0.165874826891584 2 2 2 1 3.495451124571072E-002 2 3 2 1 -0.165874515522781 2 2 2 2 3.495429413419306E-002 2 3 2 2 -0.165874068624814 3 1 1 1 0.412672495524136 3 2 1 1 -0.165875273797066 3 3 1 1 1.00000000000000 3 1 1 2 0.412668551061040 3 2 1 2 -0.165874515522781 3 3 1 2 0.999999999982074 3 1 2 1 0.412677929188822 3 2 2 1 -0.165874826891584 3 3 2 1 0.999999999982074 3 1 2 2 0.412673984736658 3 2 2 2 -0.165874068624814 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999996002 1 1 2 1 0.999999999996002 1 1 2 2 1.00000000000000 2 2 1 1 4.747614103950507E-002 2 2 1 2 4.747633960955161E-002 2 2 2 1 4.747633960955161E-002 2 2 2 2 4.747653818085328E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 7.192232056240146E-002 1 1 1 2 0.999999999994742 1 3 1 2 7.202368266150448E-002 1 1 2 1 0.999999999994742 1 3 2 1 7.191919927265472E-002 1 1 2 2 1.00000000000000 1 3 2 2 7.202056138250870E-002 2 2 1 1 5.113772678482099E-003 2 3 1 1 -3.177799246033235E-002 2 2 1 2 5.113748735493828E-003 2 3 1 2 -3.177894239281223E-002 2 2 2 1 5.113748735493828E-003 2 3 2 1 -3.177705612530305E-002 2 2 2 2 5.113724793440431E-003 2 3 2 2 -3.177800608117249E-002 3 1 1 1 7.192232056240146E-002 3 2 1 1 -3.177799246033235E-002 3 3 1 1 1.00000000000000 3 1 1 2 7.191919927265472E-002 3 2 1 2 -3.177705612530305E-002 3 3 1 2 0.999999994661976 3 1 2 1 7.202368266150448E-002 3 2 2 1 -3.177894239281223E-002 3 3 2 1 0.999999994661976 3 1 2 2 7.202056138250870E-002 3 2 2 2 -3.177800608117249E-002 3 3 2 2 1.00000000000000 Saving potential parameters for atom 2 into 2 ATOM= 3 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr1 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609280E-01 0.842540E+00 0.238497E+00 0.168239E+00 1 0.465350E+00 -0.170544E+00 -0.137557E+00 -0.359390E+00 2 -0.607252E+00 -0.104965E+00 0.872978E-01 0.329147E+00 3 -0.358054E+00 0.905501E-02 0.338013E+00 0.524139E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.02003 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96522 0.00000 -2.88823 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr1 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609304E-01 0.842541E+00 0.238497E+00 0.168238E+00 1 0.465349E+00 -0.170545E+00 -0.137558E+00 -0.359390E+00 2 -0.607251E+00 -0.104964E+00 0.872980E-01 0.329147E+00 3 -0.358049E+00 0.905972E-02 0.338017E+00 0.524141E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25479 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.02002 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96521 0.00000 -2.88822 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.841977078259253 1 1 1 2 0.999999999993945 1 3 1 2 0.841977988808350 1 1 2 1 0.999999999993945 1 3 2 1 0.841975308928887 1 1 2 2 1.00000000000000 1 3 2 2 0.841976219483417 2 2 1 1 8.275481294724964E-002 2 3 1 1 -0.154723548447768 2 2 1 2 8.275496083041613E-002 2 3 1 2 -0.154723133742137 2 2 2 1 8.275496083041613E-002 2 3 2 1 -0.154724622840618 2 2 2 2 8.275510871482693E-002 2 3 2 2 -0.154724208135042 3 1 1 1 0.841977078259253 3 2 1 1 -0.154723548447768 3 3 1 1 1.00000000000000 3 1 1 2 0.841975308928887 3 2 1 2 -0.154724622840618 3 3 1 2 0.999999999998327 3 1 2 1 0.841977988808350 3 2 2 1 -0.154723133742137 3 3 2 1 0.999999999998327 3 1 2 2 0.841976219483417 3 2 2 2 -0.154724208135042 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986957731698065 1 1 1 2 0.999999999998607 1 3 1 2 0.986957436431267 1 1 2 1 0.999999999998607 1 3 2 1 0.986957955432292 1 1 2 2 1.00000000000000 1 3 2 2 0.986957660168950 2 2 1 1 2.226266645165510E-002 2 3 1 1 2.400662226261591E-002 2 2 1 2 2.226272616058361E-002 2 3 1 2 2.400689044022546E-002 2 2 2 1 2.226272616058361E-002 2 3 2 1 2.400648386844565E-002 2 2 2 2 2.226278586973808E-002 2 3 2 2 2.400675204694511E-002 3 1 1 1 0.986957731698065 3 2 1 1 2.400662226261591E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.986957955432292 3 2 1 2 2.400648386844565E-002 3 3 1 2 0.999999999997791 3 1 2 1 0.986957436431267 3 2 2 1 2.400689044022546E-002 3 3 2 1 0.999999999997791 3 1 2 2 0.986957660168950 3 2 2 2 2.400675204694511E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999997545 1 1 2 1 0.999999999997545 1 1 2 2 1.00000000000000 2 2 1 1 1.001664296455799E-002 2 2 1 2 1.001664918935704E-002 2 2 2 1 1.001664918935704E-002 2 2 2 2 1.001665541432941E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.505413175028281 1 1 1 2 0.999999999975391 1 3 1 2 -0.505341870017605 1 1 2 1 0.999999999975391 1 3 2 1 -0.505415967441995 1 1 2 2 1.00000000000000 1 3 2 2 -0.505344662981567 2 2 1 1 0.184912016791515 2 3 1 1 -0.144092269264720 2 2 1 2 0.184914081084773 2 3 1 2 -0.144126807085418 2 2 2 1 0.184914081084773 2 3 2 1 -0.144092689304561 2 2 2 2 0.184916145410942 2 3 2 2 -0.144127227717373 3 1 1 1 -0.505413175028281 3 2 1 1 -0.144092269264720 3 3 1 1 1.16519724434023 3 1 1 2 -0.505415967441995 3 2 1 2 -0.144092689304561 3 3 1 2 1.16519797595899 3 1 2 1 -0.505341870017605 3 2 2 1 -0.144126807085418 3 3 2 1 1.16519797595899 3 1 2 2 -0.505344662981567 3 2 2 2 -0.144127227717373 3 3 2 2 1.16519871934052 ATOM= 4 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr2 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609280E-01 0.842540E+00 0.238497E+00 0.168239E+00 1 0.465346E+00 -0.170555E+00 -0.137558E+00 -0.359389E+00 2 -0.607252E+00 -0.104965E+00 0.872978E-01 0.329147E+00 3 -0.358054E+00 0.905501E-02 0.338013E+00 0.524139E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.01999 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96528 0.00000 -2.88829 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr2 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609304E-01 0.842541E+00 0.238497E+00 0.168238E+00 1 0.465345E+00 -0.170556E+00 -0.137559E+00 -0.359389E+00 2 -0.607251E+00 -0.104964E+00 0.872980E-01 0.329147E+00 3 -0.358049E+00 0.905972E-02 0.338017E+00 0.524141E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25479 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.01998 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96527 0.00000 -2.88828 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.841981584385672 1 1 1 2 0.999999999993945 1 3 1 2 0.841982494937878 1 1 2 1 0.999999999993945 1 3 2 1 0.841979815077777 1 1 2 2 1.00000000000000 1 3 2 2 0.841980725635416 2 2 1 1 8.275481294724964E-002 2 3 1 1 -0.154721548318561 2 2 1 2 8.275496083041613E-002 2 3 1 2 -0.154721133604032 2 2 2 1 8.275496083041613E-002 2 3 2 1 -0.154722622712450 2 2 2 2 8.275510871482693E-002 2 3 2 2 -0.154722207997975 3 1 1 1 0.841981584385672 3 2 1 1 -0.154721548318561 3 3 1 1 1.00000000000000 3 1 1 2 0.841979815077777 3 2 1 2 -0.154722622712450 3 3 1 2 0.999999999998327 3 1 2 1 0.841982494937878 3 2 2 1 -0.154721133604032 3 3 2 1 0.999999999998327 3 1 2 2 0.841980725635416 3 2 2 2 -0.154722207997975 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986958474387703 1 1 1 2 0.999999999998607 1 3 1 2 0.986958179129202 1 1 2 1 0.999999999998607 1 3 2 1 0.986958698117647 1 1 2 2 1.00000000000000 1 3 2 2 0.986958402862603 2 2 1 1 2.226297988461423E-002 2 3 1 1 2.400611303780040E-002 2 2 1 2 2.226303959454068E-002 2 3 1 2 2.400638121761906E-002 2 2 2 1 2.226303959454068E-002 2 3 2 1 2.400597463891549E-002 2 2 2 2 2.226309930469309E-002 2 3 2 2 2.400624281962407E-002 3 1 1 1 0.986958474387703 3 2 1 1 2.400611303780040E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.986958698117647 3 2 1 2 2.400597463891549E-002 3 3 1 2 0.999999999997791 3 1 2 1 0.986958179129202 3 2 2 1 2.400638121761906E-002 3 3 2 1 0.999999999997791 3 1 2 2 0.986958402862603 3 2 2 2 2.400624281962407E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999997545 1 1 2 1 0.999999999997545 1 1 2 2 1.00000000000000 2 2 1 1 1.001664296455799E-002 2 2 1 2 1.001664918935704E-002 2 2 2 1 1.001664918935704E-002 2 2 2 2 1.001665541432941E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.505413175028281 1 1 1 2 0.999999999975391 1 3 1 2 -0.505341870017605 1 1 2 1 0.999999999975391 1 3 2 1 -0.505415967441995 1 1 2 2 1.00000000000000 1 3 2 2 -0.505344662981567 2 2 1 1 0.184912016791515 2 3 1 1 -0.144092269264720 2 2 1 2 0.184914081084773 2 3 1 2 -0.144126807085418 2 2 2 1 0.184914081084773 2 3 2 1 -0.144092689304561 2 2 2 2 0.184916145410942 2 3 2 2 -0.144127227717373 3 1 1 1 -0.505413175028281 3 2 1 1 -0.144092269264720 3 3 1 1 1.16519724434023 3 1 1 2 -0.505415967441995 3 2 1 2 -0.144092689304561 3 3 1 2 1.16519797595899 3 1 2 1 -0.505341870017605 3 2 2 1 -0.144126807085418 3 3 2 1 1.16519797595899 3 1 2 2 -0.505344662981567 3 2 2 2 -0.144127227717373 3 3 2 2 1.16519871934052 ATOM= 5 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr3 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609280E-01 0.842540E+00 0.238497E+00 0.168239E+00 1 0.465328E+00 -0.170602E+00 -0.137562E+00 -0.359388E+00 2 -0.607252E+00 -0.104965E+00 0.872978E-01 0.329147E+00 3 -0.358054E+00 0.905501E-02 0.338013E+00 0.524139E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89273 3.01981 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96552 0.00000 -2.88853 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr3 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609304E-01 0.842541E+00 0.238497E+00 0.168238E+00 1 0.465327E+00 -0.170603E+00 -0.137563E+00 -0.359388E+00 2 -0.607251E+00 -0.104964E+00 0.872980E-01 0.329147E+00 3 -0.358049E+00 0.905972E-02 0.338017E+00 0.524141E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25479 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89452 0.00000 0.12267 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89273 3.01980 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96551 0.00000 -2.88852 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.841993475324513 1 1 1 2 0.999999999993945 1 3 1 2 0.841994385884922 1 1 2 1 0.999999999993945 1 3 2 1 0.841991706075917 1 1 2 2 1.00000000000000 1 3 2 2 0.841992616641759 2 2 1 1 8.275481294724964E-002 2 3 1 1 -0.154716270119918 2 2 1 2 8.275496083041613E-002 2 3 1 2 -0.154715855381906 2 2 2 1 8.275496083041613E-002 2 3 2 1 -0.154717344516548 2 2 2 2 8.275510871482693E-002 2 3 2 2 -0.154716929778590 3 1 1 1 0.841993475324513 3 2 1 1 -0.154716270119918 3 3 1 1 1.00000000000000 3 1 1 2 0.841991706075917 3 2 1 2 -0.154717344516548 3 3 1 2 0.999999999998327 3 1 2 1 0.841994385884922 3 2 2 1 -0.154715855381906 3 3 2 1 0.999999999998327 3 1 2 2 0.841992616641759 3 2 2 2 -0.154716929778590 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986961594244682 1 1 1 2 0.999999999998607 1 3 1 2 0.986961299021035 1 1 2 1 0.999999999998607 1 3 2 1 0.986961817956638 1 1 2 2 1.00000000000000 1 3 2 2 0.986961522736448 2 2 1 1 2.226429665653550E-002 2 3 1 1 2.400397363892499E-002 2 2 1 2 2.226435637059876E-002 2 3 1 2 2.400424182802431E-002 2 2 2 1 2.226435637059876E-002 2 3 2 1 2.400383522017237E-002 2 2 2 2 2.226441608488800E-002 2 3 2 2 2.400410341016163E-002 3 1 1 1 0.986961594244682 3 2 1 1 2.400397363892499E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.986961817956638 3 2 1 2 2.400383522017237E-002 3 3 1 2 0.999999999997791 3 1 2 1 0.986961299021035 3 2 2 1 2.400424182802431E-002 3 3 2 1 0.999999999997791 3 1 2 2 0.986961522736448 3 2 2 2 2.400410341016163E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999997545 1 1 2 1 0.999999999997545 1 1 2 2 1.00000000000000 2 2 1 1 1.001664296455799E-002 2 2 1 2 1.001664918935704E-002 2 2 2 1 1.001664918935704E-002 2 2 2 2 1.001665541432941E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.505413175028281 1 1 1 2 0.999999999975391 1 3 1 2 -0.505341870017605 1 1 2 1 0.999999999975391 1 3 2 1 -0.505415967441995 1 1 2 2 1.00000000000000 1 3 2 2 -0.505344662981567 2 2 1 1 0.184912016791515 2 3 1 1 -0.144092269264720 2 2 1 2 0.184914081084773 2 3 1 2 -0.144126807085418 2 2 2 1 0.184914081084773 2 3 2 1 -0.144092689304561 2 2 2 2 0.184916145410942 2 3 2 2 -0.144127227717373 3 1 1 1 -0.505413175028281 3 2 1 1 -0.144092269264720 3 3 1 1 1.16519724434023 3 1 1 2 -0.505415967441995 3 2 1 2 -0.144092689304561 3 3 1 2 1.16519797595899 3 1 2 1 -0.505341870017605 3 2 2 1 -0.144126807085418 3 3 2 1 1.16519797595899 3 1 2 2 -0.505344662981567 3 2 2 2 -0.144127227717373 3 3 2 2 1.16519871934052 ATOM= 6 left out ATPAR for spin up ATOMIC PARAMETERS FOR Sr4 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609280E-01 0.842540E+00 0.238497E+00 0.168239E+00 1 0.465360E+00 -0.170519E+00 -0.137555E+00 -0.359390E+00 2 -0.607252E+00 -0.104965E+00 0.872978E-01 0.329147E+00 3 -0.358054E+00 0.905501E-02 0.338013E+00 0.524139E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25478 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89454 0.00000 0.12265 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.02013 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96509 0.00000 -2.88810 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR Sr4 ENERGY PARAMETERS ARE 0.40 -0.57 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.609304E-01 0.842541E+00 0.238497E+00 0.168238E+00 1 0.465359E+00 -0.170520E+00 -0.137556E+00 -0.359391E+00 2 -0.607251E+00 -0.104964E+00 0.872980E-01 0.329147E+00 3 -0.358049E+00 0.905972E-02 0.338017E+00 0.524141E+00 LO COEFFICIENT: l,A,B,C 0 0.99731 -0.25479 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 0.89453 0.00000 0.12266 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89272 3.02012 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 1 1.96508 0.00000 -2.88809 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.841970595025464 1 1 1 2 0.999999999993945 1 3 1 2 0.841971505570087 1 1 2 1 0.999999999993945 1 3 2 1 0.841968825662769 1 1 2 2 1.00000000000000 1 3 2 2 0.841969736212825 2 2 1 1 8.275481294724964E-002 2 3 1 1 -0.154726426087184 2 2 1 2 8.275496083041613E-002 2 3 1 2 -0.154726011394355 2 2 2 1 8.275496083041613E-002 2 3 2 1 -0.154727500478540 2 2 2 2 8.275510871482693E-002 2 3 2 2 -0.154727085785766 3 1 1 1 0.841970595025464 3 2 1 1 -0.154726426087184 3 3 1 1 1.00000000000000 3 1 1 2 0.841968825662769 3 2 1 2 -0.154727500478540 3 3 1 2 0.999999999998327 3 1 2 1 0.841971505570087 3 2 2 1 -0.154726011394355 3 3 2 1 0.999999999998327 3 1 2 2 0.841969736212825 3 2 2 2 -0.154727085785766 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.986956023268950 1 1 1 2 0.999999999998607 1 3 1 2 0.986955727983068 1 1 2 1 0.999999999998607 1 3 2 1 0.986956247013024 1 1 2 2 1.00000000000000 1 3 2 2 0.986955951730599 2 2 1 1 2.226194549399897E-002 2 3 1 1 2.400779355237430E-002 2 2 1 2 2.226200520064707E-002 2 3 1 2 2.400806172490234E-002 2 2 2 1 2.226200520064707E-002 2 3 2 1 2.400765516906480E-002 2 2 2 2 2.226206490752111E-002 2 3 2 2 2.400792334248274E-002 3 1 1 1 0.986956023268950 3 2 1 1 2.400779355237430E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.986956247013024 3 2 1 2 2.400765516906480E-002 3 3 1 2 0.999999999997791 3 1 2 1 0.986955727983068 3 2 2 1 2.400806172490234E-002 3 3 2 1 0.999999999997791 3 1 2 2 0.986955951730599 3 2 2 2 2.400792334248274E-002 3 3 2 2 1.00000000000000 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999997545 1 1 2 1 0.999999999997545 1 1 2 2 1.00000000000000 2 2 1 1 1.001664296455799E-002 2 2 1 2 1.001664918935704E-002 2 2 2 1 1.001664918935704E-002 2 2 2 2 1.001665541432941E-002 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.505413175028281 1 1 1 2 0.999999999975391 1 3 1 2 -0.505341870017605 1 1 2 1 0.999999999975391 1 3 2 1 -0.505415967441995 1 1 2 2 1.00000000000000 1 3 2 2 -0.505344662981567 2 2 1 1 0.184912016791515 2 3 1 1 -0.144092269264720 2 2 1 2 0.184914081084773 2 3 1 2 -0.144126807085418 2 2 2 1 0.184914081084773 2 3 2 1 -0.144092689304561 2 2 2 2 0.184916145410942 2 3 2 2 -0.144127227717373 3 1 1 1 -0.505413175028281 3 2 1 1 -0.144092269264720 3 3 1 1 1.16519724434023 3 1 1 2 -0.505415967441995 3 2 1 2 -0.144092689304561 3 3 1 2 1.16519797595899 3 1 2 1 -0.505341870017605 3 2 2 1 -0.144126807085418 3 3 2 1 1.16519797595899 3 1 2 2 -0.505344662981567 3 2 2 2 -0.144127227717373 3 3 2 2 1.16519871934052 ATOM= 7 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564217E+00 0.754259E+00 0.139174E+00 0.406155E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76367 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56088 0.00000 -3.50677 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564215E+00 0.754261E+00 0.139174E+00 0.406155E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76366 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56086 0.00000 -3.50675 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.994137512610224 1 1 1 2 0.999999999998994 1 3 1 2 0.994137346885165 1 1 2 1 0.999999999998994 1 3 2 1 0.994137653448299 1 1 2 2 1.00000000000000 1 3 2 2 0.994137487725568 2 2 1 1 9.750894283145009E-003 2 3 1 1 1.067491068610337E-002 2 2 1 2 9.750915143125953E-003 2 3 1 2 1.067506053025333E-002 2 2 2 1 9.750915143125953E-003 2 3 2 1 1.067480626684281E-002 2 2 2 2 9.750936003173012E-003 2 3 2 2 1.067495611136801E-002 3 1 1 1 0.994137512610224 3 2 1 1 1.067491068610337E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.994137653448299 3 2 1 2 1.067480626684281E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.994137346885165 3 2 2 1 1.067506053025333E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.994137487725568 3 2 2 2 1.067495611136801E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ATOM= 8 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564238E+00 0.754198E+00 0.139171E+00 0.406158E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76386 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56052 0.00000 -3.50641 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564236E+00 0.754201E+00 0.139171E+00 0.406158E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76384 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56051 0.00000 -3.50640 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.994135914399005 1 1 1 2 0.999999999998995 1 3 1 2 0.994135748651514 1 1 2 1 0.999999999998995 1 3 2 1 0.994136055252711 1 1 2 2 1.00000000000000 1 3 2 2 0.994135889507548 2 2 1 1 9.750535993340878E-003 2 3 1 1 1.067616468282224E-002 2 2 1 2 9.750556852564598E-003 2 3 1 2 1.067631452379708E-002 2 2 2 1 9.750556852564598E-003 2 3 2 1 1.067606027207957E-002 2 2 2 2 9.750577711854424E-003 2 3 2 2 1.067621011342965E-002 3 1 1 1 0.994135914399005 3 2 1 1 1.067616468282224E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.994136055252711 3 2 1 2 1.067606027207957E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.994135748651514 3 2 2 1 1.067631452379708E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.994135889507548 3 2 2 2 1.067621011342965E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ATOM= 9 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564210E+00 0.754279E+00 0.139174E+00 0.406154E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76361 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56099 0.00000 -3.50688 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564209E+00 0.754281E+00 0.139175E+00 0.406154E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76360 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56098 0.00000 -3.50687 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.994138029560518 1 1 1 2 0.999999999998994 1 3 1 2 0.994137863842716 1 1 2 1 0.999999999998994 1 3 2 1 0.994138170393536 1 1 2 2 1.00000000000000 1 3 2 2 0.994138004678062 2 2 1 1 9.751010184984326E-003 2 3 1 1 1.067450502501711E-002 2 2 1 2 9.751031045208886E-003 2 3 1 2 1.067465487019416E-002 2 2 2 1 9.751031045208886E-003 2 3 2 1 1.067440060299936E-002 2 2 2 2 9.751051905499559E-003 2 3 2 2 1.067455044855166E-002 3 1 1 1 0.994138029560518 3 2 1 1 1.067450502501711E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.994138170393536 3 2 1 2 1.067440060299936E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.994137863842716 3 2 2 1 1.067465487019416E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.994138004678062 3 2 2 2 1.067455044855166E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ATOM= 10 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564231E+00 0.754219E+00 0.139172E+00 0.406157E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76380 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56065 0.00000 -3.50653 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.63 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.564229E+00 0.754221E+00 0.139172E+00 0.406157E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92837 3.76378 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.56063 0.00000 -3.50652 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.994136462971703 1 1 1 2 0.999999999998994 1 3 1 2 0.994136297231911 1 1 2 1 0.999999999998994 1 3 2 1 0.994136603820044 1 1 2 2 1.00000000000000 1 3 2 2 0.994136438082580 2 2 1 1 9.750658967557254E-003 2 3 1 1 1.067573428463718E-002 2 2 1 2 9.750679827016908E-003 2 3 1 2 1.067588412670181E-002 2 2 2 1 9.750679827016908E-003 2 3 2 1 1.067562987094486E-002 2 2 2 2 9.750700686542666E-003 2 3 2 2 1.067577971338474E-002 3 1 1 1 0.994136462971703 3 2 1 1 1.067573428463718E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.994136603820044 3 2 1 2 1.067562987094486E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.994136297231911 3 2 2 1 1.067588412670181E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.994136438082580 3 2 2 2 1.067577971338474E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ATOM= 11 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.73 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.578093E+00 0.713413E+00 0.137518E+00 0.408281E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92525 3.88952 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.34396 0.00000 -3.28866 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.73 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.578092E+00 0.713415E+00 0.137519E+00 0.408281E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92525 3.88950 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.34394 0.00000 -3.28865 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.993025261727858 1 1 1 2 0.999999999999024 1 3 1 2 0.993025081079700 1 1 2 1 0.999999999999024 1 3 2 1 0.993025412756583 1 1 2 2 1.00000000000000 1 3 2 2 0.993025232110715 2 2 1 1 9.512947043457714E-003 2 3 1 1 1.149702579495268E-002 2 2 1 2 9.512967387702367E-003 2 3 1 2 1.149717351341967E-002 2 2 2 1 9.512967387702367E-003 2 3 2 1 1.149692698708406E-002 2 2 2 2 9.512987732010971E-003 2 3 2 2 1.149707470592288E-002 3 1 1 1 0.993025261727858 3 2 1 1 1.149702579495268E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.993025412756583 3 2 1 2 1.149692698708406E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.993025081079700 3 2 2 1 1.149717351341967E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.993025232110715 3 2 2 2 1.149707470592288E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ATOM= 12 left out ATPAR for spin up ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.73 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.578101E+00 0.713389E+00 0.137517E+00 0.408282E+00 1 0.700818E+00 -0.521784E+00 -0.111626E+00 -0.393711E+00 2 -0.972812E+00 -0.447498E+00 0.717052E-01 0.376500E+00 3 0.427214E+00 0.107420E+01 0.501137E+00 0.477342E+00 LO COEFFICIENT: l,A,B,C 0 0.92525 3.88959 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.34384 0.00000 -3.28855 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63347 0.00000 0.00000 ATPAR for spin down ATOMIC PARAMETERS FOR O ENERGY PARAMETERS ARE -0.73 0.40 0.40 0.40 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.578100E+00 0.713392E+00 0.137518E+00 0.408282E+00 1 0.700817E+00 -0.521786E+00 -0.111627E+00 -0.393712E+00 2 -0.972811E+00 -0.447497E+00 0.717053E-01 0.376500E+00 3 0.427232E+00 0.107421E+01 0.501129E+00 0.477326E+00 LO COEFFICIENT: l,A,B,C 0 0.92525 3.88958 0.00000 0.00000 LO COEFFICIENT: l,A,B,C 0 2.34383 0.00000 -3.28854 0.00000 LO COEFFICIENT: l,A,B,C 1 0.89730 5.63345 0.00000 0.00000 L1= 0 L2= 0 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.993024599025097 1 1 1 2 0.999999999999024 1 3 1 2 0.993024418368424 1 1 2 1 0.999999999999024 1 3 2 1 0.993024750059517 1 1 2 2 1.00000000000000 1 3 2 2 0.993024569405134 2 2 1 1 9.512811523406819E-003 2 3 1 1 1.149748791318640E-002 2 2 1 2 9.512831867382795E-003 2 3 1 2 1.149763563043297E-002 2 2 2 1 9.512831867382795E-003 2 3 2 1 1.149738910852595E-002 2 2 2 2 9.512852211422722E-003 2 3 2 2 1.149753682614433E-002 3 1 1 1 0.993024599025097 3 2 1 1 1.149748791318640E-002 3 3 1 1 1.00000000000000 3 1 1 2 0.993024750059517 3 2 1 2 1.149738910852595E-002 3 3 1 2 0.999999999998637 3 1 2 1 0.993024418368424 3 2 2 1 1.149763563043297E-002 3 3 2 1 0.999999999998637 3 1 2 2 0.993024569405134 3 2 2 2 1.149753682614433E-002 3 3 2 2 1.00000000000000 L1= 1 L2= 1 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 0.763477288034343 1 1 1 2 0.999999999999260 1 3 1 2 0.763477372314953 1 1 2 1 0.999999999999260 1 3 2 1 0.763477192079467 1 1 2 2 1.00000000000000 1 3 2 2 0.763477276362004 2 2 1 1 6.139809329407632E-003 2 3 1 1 -4.220349461747584E-004 2 2 1 2 6.139820953863468E-003 2 3 1 2 -4.219082283660225E-004 2 2 2 1 6.139820953863468E-003 2 3 2 1 -4.221074348567939E-004 2 2 2 2 6.139832578351195E-003 2 3 2 2 -4.219807168060425E-004 3 1 1 1 0.763477288034343 3 2 1 1 -4.220349461747584E-004 3 3 1 1 0.653947442052222 3 1 1 2 0.763477192079467 3 2 1 2 -4.221074348567939E-004 3 3 1 2 0.653947494537838 3 1 2 1 0.763477372314953 3 2 2 1 -4.219082283660225E-004 3 3 2 1 0.653947494537838 3 1 2 2 0.763477276362004 3 2 2 2 -4.219807168060425E-004 3 3 2 2 0.653947547026367 L1= 2 L2= 2 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 1 1 2 0.999999999999002 1 1 2 1 0.999999999999002 1 1 2 2 1.00000000000000 2 2 1 1 2.813650338047181E-003 2 2 1 2 2.813651886272057E-003 2 2 2 1 2.813651886272057E-003 2 2 2 2 2.813653434521720E-003 L1= 3 L2= 3 RADIAL INTEGRALS: 1 1 1 1 1.00000000000000 1 3 1 1 -0.772405460721151 1 1 1 2 0.999999999873477 1 3 1 2 -0.772428912643054 1 1 2 1 0.999999999873477 1 3 2 1 -0.772402119369076 1 1 2 2 1.00000000000000 1 3 2 2 -0.772425572544938 2 2 1 1 0.207817268251839 2 3 1 1 9.976087415460970E-002 2 2 1 2 0.207815985845129 2 3 1 2 9.972470953322581E-002 2 2 2 1 0.207815985845129 2 3 2 1 9.976577570983360E-002 2 2 2 2 0.207814703499174 2 3 2 2 9.972961149163340E-002 3 1 1 1 -0.772405460721151 3 2 1 1 9.976087415460970E-002 3 3 1 1 0.931066344219152 3 1 1 2 -0.772402119369076 3 2 1 2 9.976577570983360E-002 3 3 1 2 0.931069396017005 3 1 2 1 -0.772428912643054 3 2 2 1 9.972470953322581E-002 3 3 2 1 0.931069396017005 3 1 2 2 -0.772425572544938 3 2 2 2 9.972961149163340E-002 3 3 2 2 0.931072455040598 ------------------------------------------------------------------------------ ----------------- SELF ENERGY AND ITS STRUCTURE ------------------------------ pr_proc= 1 tot-k= 49 pr_proc= 1 tot-k= 49 Full matrix of impurity levels follows icix= 1 -1.39271708 -0.00000000 0.00000002 0.00008969 -0.00630261 -0.00000001 0.00000002 0.04241073 -0.00003974 -0.00000002 0.00000001 -0.00005193 0.00000002 -0.00008969 -1.39312436 0.00000000 -0.00000002 -0.04253373 0.00625265 0.00000001 0.00000001 -0.00005519 -0.00004097 -0.00000002 -0.00630261 0.00000001 -0.00000002 0.04253373 -2.19994709 -0.00000000 -0.00000005 0.00000165 0.00000990 -0.00000001 -0.00000001 -0.00004425 0.00000002 -0.04241073 0.00625265 -0.00000001 -0.00000005 -0.00000165 -2.19991944 -0.00000000 0.00000001 0.00004580 -0.00000976 0.00000001 -0.00003974 0.00000002 0.00000001 0.00005519 0.00000990 0.00000001 0.00000001 -0.00004580 -2.14116425 -0.00000000 0.00000003 0.00003608 0.00000001 0.00005193 -0.00004097 0.00000002 -0.00000001 0.00004425 -0.00000976 -0.00000001 0.00000003 -0.00003608 -2.14133639 0.00000000 icix= 1 at omega=0 -0.36826267 -0.00000000 -0.00001793 -0.03181438 0.01552498 0.00000092 0.00000187 0.07071721 -0.00039503 0.00000004 0.00000006 -0.00147409 -0.00001793 0.03181438 0.28893476 0.00000000 -0.00000206 -0.08683612 -0.09719920 -0.00000194 0.00000009 0.00056328 -0.00000608 -0.00000007 0.01552498 -0.00000092 -0.00000206 0.08683612 -0.92808795 -0.00000000 -0.00000020 0.00652330 -0.00063621 -0.00000001 -0.00000001 -0.00057157 0.00000187 -0.07071721 -0.09719920 0.00000194 -0.00000020 -0.00652330 -0.92815375 -0.00000000 0.00000001 -0.00018487 -0.00052786 -0.00000001 -0.00039503 -0.00000004 0.00000009 -0.00056328 -0.00063621 0.00000001 0.00000001 0.00018487 -0.79202936 -0.00000000 -0.00000817 -0.07177657 0.00000006 0.00147409 -0.00000608 0.00000007 -0.00000001 0.00057157 -0.00052786 0.00000001 -0.00000817 0.07177657 -0.57984215 0.00000000 icix= 2 -1.39312436 0.00000000 0.00000002 -0.00008969 0.00625265 0.00000001 -0.00000002 -0.04253373 0.00004097 -0.00000000 -0.00000001 0.00005517 0.00000002 0.00008969 -1.39271708 0.00000000 0.00000002 0.04241073 -0.00630261 -0.00000001 0.00000068 0.00005122 0.00003905 0.00000069 0.00625265 -0.00000001 0.00000002 -0.04241073 -2.19991944 0.00000000 -0.00000005 -0.00000165 0.00000978 0.00000001 -0.00000003 -0.00004582 -0.00000002 0.04253373 -0.00630261 0.00000001 -0.00000005 0.00000165 -2.19994709 0.00000000 0.00000001 0.00004425 -0.00000990 0.00000001 0.00004097 0.00000000 0.00000068 -0.00005122 0.00000978 -0.00000001 0.00000001 -0.00004425 -2.14133639 0.00000000 0.00000003 -0.00003608 -0.00000001 -0.00005517 0.00003905 -0.00000069 -0.00000003 0.00004582 -0.00000990 -0.00000001 0.00000003 0.00003608 -2.14116425 0.00000000 icix= 2 at omega=0 0.28893476 0.00000000 -0.00001793 0.03181438 -0.09719920 -0.00000194 -0.00000206 -0.08683612 0.00000619 0.00000003 0.00000003 -0.00056329 -0.00001793 -0.03181438 -0.36826267 0.00000000 0.00000187 0.07071721 0.01552498 0.00000092 0.00000018 0.00147391 0.00039477 0.00000020 -0.09719920 0.00000194 0.00000187 -0.07071721 -0.92815375 0.00000000 -0.00000020 -0.00652330 0.00052791 0.00000001 -0.00000004 0.00018483 -0.00000206 0.08683612 0.01552498 -0.00000092 -0.00000020 0.00652330 -0.92808795 0.00000000 -0.00000001 0.00057160 0.00063620 -0.00000001 0.00000619 -0.00000003 0.00000018 -0.00147391 0.00052791 -0.00000001 -0.00000001 -0.00057160 -0.57984215 0.00000000 -0.00000817 0.07177657 0.00000003 0.00056329 0.00039477 -0.00000020 -0.00000004 -0.00018483 0.00063620 0.00000001 -0.00000817 -0.07177657 -0.79202936 0.00000000 icix= 3 -1.39312436 0.00000000 0.00000001 -0.00008969 0.00625265 0.00000000 -0.00000001 -0.04253373 0.00004097 0.00000001 -0.00000001 0.00005517 0.00000001 0.00008969 -1.39271708 0.00000000 0.00000001 0.04241073 -0.00630261 -0.00000000 0.00000068 0.00005122 0.00003905 0.00000070 0.00625265 -0.00000000 0.00000001 -0.04241073 -2.19991944 0.00000000 -0.00000005 -0.00000165 0.00000978 0.00000002 -0.00000002 -0.00004582 -0.00000001 0.04253373 -0.00630261 0.00000000 -0.00000005 0.00000165 -2.19994709 0.00000000 0.00000000 0.00004425 -0.00000990 0.00000000 0.00004097 -0.00000001 0.00000068 -0.00005122 0.00000978 -0.00000002 0.00000000 -0.00004425 -2.14133639 -0.00000000 0.00000003 -0.00003608 -0.00000001 -0.00005517 0.00003905 -0.00000070 -0.00000002 0.00004582 -0.00000990 -0.00000000 0.00000003 0.00003608 -2.14116425 0.00000000 icix= 3 at omega=0 0.28893476 0.00000000 -0.00001779 0.03181438 -0.09719920 -0.00000049 -0.00000164 -0.08683612 0.00000619 0.00000003 0.00000002 -0.00056329 -0.00001779 -0.03181438 -0.36826267 0.00000000 0.00000186 0.07071721 0.01552498 0.00000070 0.00000018 0.00147391 0.00039477 0.00000021 -0.09719920 0.00000049 0.00000186 -0.07071721 -0.92815375 0.00000000 0.00000004 -0.00652330 0.00052791 0.00000001 -0.00000003 0.00018483 -0.00000164 0.08683612 0.01552498 -0.00000070 0.00000004 0.00652330 -0.92808795 0.00000000 -0.00000001 0.00057160 0.00063620 -0.00000001 0.00000619 -0.00000003 0.00000018 -0.00147391 0.00052791 -0.00000001 -0.00000001 -0.00057160 -0.57984215 -0.00000000 -0.00000659 0.07177657 0.00000002 0.00056329 0.00039477 -0.00000021 -0.00000003 -0.00018483 0.00063620 0.00000001 -0.00000659 -0.07177657 -0.79202936 0.00000000 icix= 4 -1.39271708 -0.00000000 0.00000001 0.00008969 -0.00630261 -0.00000000 0.00000001 0.04241073 -0.00003974 -0.00000003 0.00000001 -0.00005193 0.00000001 -0.00008969 -1.39312436 0.00000000 -0.00000001 -0.04253373 0.00625265 0.00000000 0.00000001 -0.00005519 -0.00004097 -0.00000003 -0.00630261 0.00000000 -0.00000001 0.04253373 -2.19994709 -0.00000000 -0.00000005 0.00000165 0.00000990 0.00000000 -0.00000000 -0.00004425 0.00000001 -0.04241073 0.00625265 -0.00000000 -0.00000005 -0.00000165 -2.19991944 0.00000000 0.00000000 0.00004580 -0.00000976 -0.00000000 -0.00003974 0.00000003 0.00000001 0.00005519 0.00000990 -0.00000000 0.00000000 -0.00004580 -2.14116425 -0.00000000 0.00000003 0.00003608 0.00000001 0.00005193 -0.00004097 0.00000003 -0.00000000 0.00004425 -0.00000976 0.00000000 0.00000003 -0.00003608 -2.14133639 0.00000000 icix= 4 at omega=0 -0.36826267 -0.00000000 -0.00001779 -0.03181438 0.01552498 0.00000069 0.00000186 0.07071721 -0.00039503 0.00000003 0.00000007 -0.00147409 -0.00001779 0.03181438 0.28893476 0.00000000 -0.00000164 -0.08683612 -0.09719920 -0.00000049 0.00000009 0.00056328 -0.00000608 -0.00000007 0.01552498 -0.00000069 -0.00000164 0.08683612 -0.92808795 -0.00000000 0.00000004 0.00652330 -0.00063621 -0.00000001 -0.00000001 -0.00057157 0.00000186 -0.07071721 -0.09719920 0.00000049 0.00000004 -0.00652330 -0.92815375 0.00000000 0.00000001 -0.00018487 -0.00052786 -0.00000001 -0.00039503 -0.00000003 0.00000009 -0.00056328 -0.00063621 0.00000001 0.00000001 0.00018487 -0.79202936 -0.00000000 -0.00000659 -0.07177657 0.00000007 0.00147409 -0.00000608 0.00000007 -0.00000001 0.00057157 -0.00052786 0.00000001 -0.00000659 0.07177657 -0.57984215 0.00000000 icix= 5 -1.39308148 -0.00000000 0.00000218 -0.00008969 0.00625121 0.00000610 0.00000508 -0.04253965 -0.00002593 0.00000000 -0.00000001 0.00000774 0.00000218 0.00008969 -1.39267418 0.00000000 -0.00000508 0.04241663 -0.00630117 -0.00000610 0.00000068 0.00000382 -0.00002786 0.00000069 0.00625121 -0.00000610 -0.00000508 -0.04241663 -2.19984293 0.00000000 0.00000398 -0.00000164 0.00001773 0.00000002 -0.00000002 0.00001045 0.00000508 0.04253965 -0.00630117 0.00000610 0.00000398 0.00000164 -2.19987063 0.00000000 0.00000001 -0.00001204 -0.00001783 0.00000001 -0.00002593 -0.00000000 0.00000068 -0.00000382 0.00001773 -0.00000002 0.00000001 0.00001204 -2.14127092 0.00000000 0.00001053 -0.00003605 -0.00000001 -0.00000774 -0.00002786 -0.00000069 -0.00000002 -0.00001045 -0.00001783 -0.00000001 0.00001053 0.00003605 -2.14109875 -0.00000000 icix= 5 at omega=0 0.28899581 -0.00000000 -0.00001823 0.03181375 -0.09720410 0.00000006 -0.00000084 -0.08684180 -0.00039431 0.00000003 0.00000004 -0.00065175 -0.00001823 -0.03181375 -0.36820552 0.00000000 -0.00000026 0.07072312 0.01552595 -0.00000166 0.00000020 0.00153261 0.00041940 0.00000020 -0.09720410 -0.00000006 -0.00000026 -0.07072312 -0.92808224 0.00000000 0.00000229 -0.00652262 0.00063427 0.00000001 -0.00000003 0.00039653 -0.00000084 0.08684180 0.01552595 0.00000166 0.00000229 0.00652262 -0.92801709 0.00000000 -0.00000001 0.00038561 0.00051341 -0.00000001 -0.00039431 -0.00000003 0.00000020 -0.00153261 0.00063427 -0.00000001 -0.00000001 -0.00038561 -0.57977056 0.00000000 -0.00000381 0.07177783 0.00000004 0.00065175 0.00041940 -0.00000020 -0.00000003 -0.00039653 0.00051341 0.00000001 -0.00000381 -0.07177783 -0.79196217 -0.00000000 icix= 6 -1.39267418 -0.00000000 0.00000218 0.00008969 -0.00630117 -0.00000610 -0.00000508 0.04241663 0.00002717 -0.00000002 0.00000001 -0.00000453 0.00000218 -0.00008969 -1.39308148 -0.00000000 0.00000508 -0.04253965 0.00625121 0.00000610 0.00000001 -0.00000776 0.00002593 -0.00000002 -0.00630117 0.00000610 0.00000508 0.04253965 -2.19987063 0.00000000 0.00000398 0.00000164 0.00001783 -0.00000000 -0.00000000 0.00001204 -0.00000508 -0.04241663 0.00625121 -0.00000610 0.00000398 -0.00000164 -2.19984293 0.00000000 0.00000000 -0.00001047 -0.00001771 0.00000000 0.00002717 0.00000002 0.00000001 0.00000776 0.00001783 0.00000000 0.00000000 0.00001047 -2.14109875 0.00000000 0.00001053 0.00003605 0.00000001 0.00000453 0.00002593 0.00000002 -0.00000000 -0.00001204 -0.00001771 -0.00000000 0.00001053 -0.00003605 -2.14127092 -0.00000000 icix= 6 at omega=0 -0.36820552 -0.00000000 -0.00001823 -0.03181375 0.01552595 -0.00000166 -0.00000026 0.07072312 -0.00041965 0.00000004 0.00000005 -0.00153279 -0.00001823 0.03181375 0.28899581 -0.00000000 -0.00000084 -0.08684180 -0.09720410 0.00000006 0.00000007 0.00065174 0.00039442 -0.00000007 0.01552595 0.00000166 -0.00000084 0.08684180 -0.92801709 0.00000000 0.00000229 0.00652262 -0.00051342 -0.00000001 -0.00000001 -0.00038559 -0.00000026 -0.07072312 -0.09720410 -0.00000006 0.00000229 -0.00652262 -0.92808224 0.00000000 0.00000001 -0.00039657 -0.00063422 -0.00000001 -0.00041965 -0.00000004 0.00000007 -0.00065174 -0.00051342 0.00000001 0.00000001 0.00039657 -0.79196217 0.00000000 -0.00000381 -0.07177783 0.00000005 0.00153279 0.00039442 0.00000007 -0.00000001 0.00038559 -0.00063422 0.00000001 -0.00000381 0.07177783 -0.57977056 -0.00000000 icix= 7 -1.39267418 0.00000000 -0.00000215 0.00008969 -0.00630117 0.00000609 0.00000510 0.04241663 0.00002717 -0.00000002 0.00000001 -0.00000453 -0.00000215 -0.00008969 -1.39308148 0.00000000 -0.00000511 -0.04253965 0.00625121 -0.00000609 0.00000001 -0.00000776 0.00002593 -0.00000002 -0.00630117 -0.00000609 -0.00000511 0.04253965 -2.19987063 0.00000000 -0.00000407 0.00000164 0.00001783 -0.00000000 -0.00000000 0.00001204 0.00000510 -0.04241663 0.00625121 0.00000609 -0.00000407 -0.00000164 -2.19984293 -0.00000000 0.00000000 -0.00001047 -0.00001771 -0.00000000 0.00002717 0.00000002 0.00000001 0.00000776 0.00001783 0.00000000 0.00000000 0.00001047 -2.14109875 -0.00000000 -0.00001048 0.00003605 0.00000001 0.00000453 0.00002593 0.00000002 -0.00000000 -0.00001204 -0.00001771 0.00000000 -0.00001048 -0.00003605 -2.14127092 0.00000000 icix= 7 at omega=0 -0.36820552 0.00000000 -0.00001748 -0.03181375 0.01552595 0.00000328 0.00000399 0.07072312 -0.00041965 0.00000003 0.00000004 -0.00153279 -0.00001748 0.03181375 0.28899581 0.00000000 -0.00000286 -0.08684180 -0.09720410 -0.00000250 0.00000007 0.00065174 0.00039442 -0.00000007 0.01552595 -0.00000328 -0.00000286 0.08684180 -0.92801709 0.00000000 -0.00000244 0.00652262 -0.00051342 -0.00000001 -0.00000001 -0.00038559 0.00000399 -0.07072312 -0.09720410 0.00000250 -0.00000244 -0.00652262 -0.92808224 -0.00000000 0.00000002 -0.00039657 -0.00063422 -0.00000001 -0.00041965 -0.00000003 0.00000007 -0.00065174 -0.00051342 0.00000001 0.00000002 0.00039657 -0.79196217 -0.00000000 -0.00001095 -0.07177783 0.00000004 0.00153279 0.00039442 0.00000007 -0.00000001 0.00038559 -0.00063422 0.00000001 -0.00001095 0.07177783 -0.57977056 0.00000000 icix= 8 -1.39308148 -0.00000000 -0.00000215 -0.00008969 0.00625121 -0.00000609 -0.00000511 -0.04253965 -0.00002593 0.00000000 -0.00000001 0.00000774 -0.00000215 0.00008969 -1.39267418 0.00000000 0.00000510 0.04241663 -0.00630117 0.00000609 0.00000068 0.00000382 -0.00002786 0.00000069 0.00625121 0.00000609 0.00000510 -0.04241663 -2.19984293 -0.00000000 -0.00000407 -0.00000164 0.00001773 0.00000002 -0.00000002 0.00001045 -0.00000511 0.04253965 -0.00630117 -0.00000609 -0.00000407 0.00000164 -2.19987063 0.00000000 0.00000001 -0.00001204 -0.00001783 0.00000000 -0.00002593 -0.00000000 0.00000068 -0.00000382 0.00001773 -0.00000002 0.00000001 0.00001204 -2.14127092 0.00000000 -0.00001048 -0.00003605 -0.00000001 -0.00000774 -0.00002786 -0.00000069 -0.00000002 -0.00001045 -0.00001783 -0.00000000 -0.00001048 0.00003605 -2.14109875 -0.00000000 icix= 8 at omega=0 0.28899581 -0.00000000 -0.00001748 0.03181375 -0.09720410 -0.00000250 -0.00000286 -0.08684180 -0.00039431 0.00000004 0.00000004 -0.00065175 -0.00001748 -0.03181375 -0.36820552 0.00000000 0.00000399 0.07072312 0.01552595 0.00000328 0.00000020 0.00153261 0.00041940 0.00000020 -0.09720410 0.00000250 0.00000399 -0.07072312 -0.92808224 -0.00000000 -0.00000244 -0.00652262 0.00063427 0.00000001 -0.00000004 0.00039653 -0.00000286 0.08684180 0.01552595 -0.00000328 -0.00000244 0.00652262 -0.92801709 0.00000000 -0.00000001 0.00038561 0.00051341 -0.00000001 -0.00039431 -0.00000004 0.00000020 -0.00153261 0.00063427 -0.00000001 -0.00000001 -0.00038561 -0.57977056 0.00000000 -0.00001095 0.07177783 0.00000004 0.00065175 0.00041940 -0.00000020 -0.00000004 -0.00039653 0.00051341 0.00000001 -0.00001095 -0.07177783 -0.79196217 -0.00000000