This output is generated by fleur 27 * * * \:/ * * | * * * This is FLEUR version: fleur 27 FLEUR was compiled: at: 2019-08-28T11:21:52 by: ua741532 on: login18-1.hpc.itc.rwth-aachen.de Its git version is: described by: snapshot-02.19-652-gaa4bfad from branch: develop with hash: aa4bfad7907fc38a72382b823f67587220a7f8fd Compiler info: flags : -I/usr/local_rwth/sw/HDF5/1.10.4/intel_19.0.1.144-intelmpi_2018.4.274/include -I/home/ua741532/install/elpa-2018.05.001_intel19.0_intelmpi2018_skylake/include/elpa_openmp-2018.05.001/modules -mkl -qopenmp -assume byterecl link flags: -lelpa_openmp;-lxml2;-L/usr/local_rwth/sw/HDF5/1.10.4/intel_19.0.1.144-intelmpi_2018.4.274/lib;-L/home/ua741532/install/elpa-2018.05.001_intel19.0_intelmpi2018_skylake/lib;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64 No system architecture specified in Makefile Additional flags are: CPP_MPI CPP_HDF XML code path used: Calculation parameters are stored in out.xml DBG: symor,zorth,oldfleur : T T F DBG: optype : 1 -2 -2 2 DBG: invsym,invs,zrfs,invs2 : F F F F DBG: (before reorder) invsop,zrfsop,invs2op : 0 0 0 Local symmetries: ----------------- symmetry kinds = 6 symmetry 1: 4 operations in local point group atoms: 1 2 37 38 49 50 61 62 symmetry 2: 1 operations in local point group atoms: 3 4 5 6 17 18 19 20 21 22 23 24 39 40 41 42 symmetry 3: 2 operations in local point group atoms: 7 8 9 10 43 44 45 46 symmetry 4: 2 operations in local point group atoms: 11 12 33 34 35 36 47 48 51 52 57 58 59 60 63 64 symmetry 5: 2 operations in local point group atoms: 13 14 15 16 53 54 55 56 symmetry 6: 1 operations in local point group atoms: 25 26 27 28 29 30 31 32 gmax= 14.899920 n3d= 123123 n2d= 2 k1d= 48 k2d= 48 k3d= 48 minimum: kxc1d,kxc2d,kxc3d 62 62 62 ifft235: kxc1d,kxc2d,kxc3d 64 64 64 Local symmetries: ----------------- symmetry kinds = 6 symmetry 1: 4 operations in local point group atoms: 1 2 37 38 49 50 61 62 symmetry 2: 1 operations in local point group atoms: 3 4 5 6 17 18 19 20 21 22 23 24 39 40 41 42 symmetry 3: 2 operations in local point group atoms: 7 8 9 10 43 44 45 46 symmetry 4: 2 operations in local point group atoms: 11 12 33 34 35 36 47 48 51 52 57 58 59 60 63 64 symmetry 5: 2 operations in local point group atoms: 13 14 15 16 53 54 55 56 symmetry 6: 1 operations in local point group atoms: 25 26 27 28 29 30 31 32 --- Local symmetry 1: 36 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 3 members: 0 0.70710678 0.00000000 1 0.00000000 0.50000000 -1 0.00000000 0.50000000 lattice harmonic 3: l= 2, 3 members: 0 0.50000000 0.00000000 2 -0.61237244 0.00000000 -2 -0.61237244 0.00000000 lattice harmonic 4: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 5: l= 3, 5 members: 0 0.70710678 0.00000000 1 0.00000000 -0.30618622 -1 0.00000000 -0.30618622 3 0.00000000 -0.39528471 -3 0.00000000 -0.39528471 lattice harmonic 6: l= 3, 6 members: 1 0.00000000 -0.39528471 -1 0.00000000 -0.39528471 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.30618622 -3 0.00000000 0.30618622 lattice harmonic 7: l= 4, 5 members: 0 0.82915620 0.00000000 2 0.23836565 0.00000000 -2 0.23836565 0.00000000 4 0.31532811 0.00000000 -4 0.31532811 0.00000000 lattice harmonic 8: l= 4, 4 members: 2 0.56407607 0.00000000 -2 0.56407607 0.00000000 4 -0.42640143 0.00000000 -4 -0.42640143 0.00000000 lattice harmonic 9: l= 4, 4 members: 1 0.00000000 -0.25000000 -1 0.00000000 -0.25000000 3 0.00000000 0.66143783 -3 0.00000000 0.66143783 lattice harmonic 10: l= 5, 7 members: 0 0.70710678 0.00000000 1 0.00000000 0.24206146 -1 0.00000000 0.24206146 3 0.00000000 0.26145626 -3 0.00000000 0.26145626 5 0.00000000 0.35078038 -5 0.00000000 0.35078038 lattice harmonic 11: l= 5, 8 members: 1 0.00000000 0.33071891 -1 0.00000000 0.33071891 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.15309311 -3 0.00000000 0.15309311 5 0.00000000 -0.34232660 -5 0.00000000 -0.34232660 lattice harmonic 12: l= 5, 8 members: 1 0.00000000 0.28641098 -1 0.00000000 0.28641098 3 0.00000000 -0.39774756 -3 0.00000000 -0.39774756 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.09882118 -5 0.00000000 0.09882118 lattice harmonic 13: l= 6, 7 members: 0 0.58630197 0.00000000 2 -0.27308216 0.00000000 -2 -0.27308216 0.00000000 4 -0.29914651 0.00000000 -4 -0.29914651 0.00000000 6 -0.40504629 0.00000000 -6 -0.40504629 0.00000000 lattice harmonic 14: l= 6, 6 members: 2 0.20643071 0.00000000 -2 0.20643071 0.00000000 4 -0.60302269 0.00000000 -4 -0.60302269 0.00000000 6 0.30618622 0.00000000 -6 0.30618622 0.00000000 lattice harmonic 15: l= 6, 6 members: 1 0.00000000 -0.63737744 -1 0.00000000 -0.63737744 3 0.00000000 -0.23256513 -3 0.00000000 -0.23256513 5 0.00000000 -0.19915688 -5 0.00000000 -0.19915688 lattice harmonic 16: l= 6, 4 members: 3 0.00000000 -0.45993311 -3 0.00000000 -0.45993311 5 0.00000000 0.53708616 -5 0.00000000 0.53708616 lattice harmonic 17: l= 7, 9 members: 0 0.70710678 0.00000000 1 0.00000000 -0.20669932 -1 0.00000000 -0.20669932 3 0.00000000 -0.21480824 -3 0.00000000 -0.21480824 5 0.00000000 -0.23747944 -5 0.00000000 -0.23747944 7 0.00000000 -0.32362992 -7 0.00000000 -0.32362992 lattice harmonic 18: l= 7, 10 members: 1 0.00000000 -0.28704958 -1 0.00000000 -0.28704958 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 -0.20992233 -3 0.00000000 -0.20992233 5 0.00000000 -0.03664387 -5 0.00000000 -0.03664387 7 0.00000000 0.34956027 -7 0.00000000 0.34956027 lattice harmonic 19: l= 7, 10 members: 1 0.00000000 -0.26927637 -1 0.00000000 -0.26927637 3 0.00000000 0.05182226 -3 0.00000000 0.05182226 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.39062500 -5 0.00000000 0.39062500 7 0.00000000 -0.14905300 -7 0.00000000 -0.14905300 lattice harmonic 20: l= 7, 10 members: 1 0.00000000 -0.22884091 -1 0.00000000 -0.22884091 3 0.00000000 0.39636409 -3 0.00000000 0.39636409 5 0.00000000 -0.19918045 -5 0.00000000 -0.19918045 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.02923170 -7 0.00000000 0.02923170 lattice harmonic 21: l= 8, 9 members: 0 0.79794658 0.00000000 2 0.17376867 0.00000000 -2 0.17376867 0.00000000 4 0.18225012 0.00000000 -4 0.18225012 0.00000000 6 0.20278922 0.00000000 -6 0.20278922 0.00000000 8 0.27768057 0.00000000 -8 0.27768057 0.00000000 lattice harmonic 22: l= 8, 8 members: 2 0.58720052 0.00000000 -2 0.58720052 0.00000000 4 0.08560760 0.00000000 -4 0.08560760 0.00000000 6 -0.06001087 0.00000000 -6 -0.06001087 0.00000000 8 -0.37982310 0.00000000 -8 -0.37982310 0.00000000 lattice harmonic 23: l= 8, 6 members: 4 0.37301975 0.00000000 -4 0.37301975 0.00000000 6 -0.57469577 0.00000000 -6 -0.57469577 0.00000000 8 0.17487435 0.00000000 -8 0.17487435 0.00000000 lattice harmonic 24: l= 8, 8 members: 1 0.00000000 -0.33657280 -1 0.00000000 -0.33657280 3 0.00000000 0.39443188 -3 0.00000000 0.39443188 5 0.00000000 0.36719610 -5 0.00000000 0.36719610 7 0.00000000 0.31033734 -7 0.00000000 0.31033734 lattice harmonic 25: l= 8, 6 members: 3 0.00000000 -0.16738352 -3 0.00000000 -0.16738352 5 0.00000000 0.53939621 -5 0.00000000 0.53939621 7 0.00000000 -0.42548147 -7 0.00000000 -0.42548147 lattice harmonic 26: l= 9, 11 members: 0 0.70710678 0.00000000 1 0.00000000 0.18342745 -1 0.00000000 0.18342745 3 0.00000000 0.18774398 -3 0.00000000 0.18774398 5 0.00000000 0.19818205 -5 0.00000000 0.19818205 7 0.00000000 0.22157426 -7 0.00000000 0.22157426 9 0.00000000 0.30452470 -9 0.00000000 0.30452470 lattice harmonic 27: l= 9, 12 members: 1 0.00000000 0.25650711 -1 0.00000000 0.25650711 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.21480824 -3 0.00000000 0.21480824 5 0.00000000 0.12597278 -5 0.00000000 0.12597278 7 0.00000000 -0.02816837 -7 0.00000000 -0.02816837 9 0.00000000 -0.34842349 -9 0.00000000 -0.34842349 lattice harmonic 28: l= 9, 12 members: 1 0.00000000 0.24717644 -1 0.00000000 0.24717644 3 0.00000000 0.06899813 -3 0.00000000 0.06899813 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 -0.19609219 -5 0.00000000 -0.19609219 7 0.00000000 -0.33616453 -7 0.00000000 -0.33616453 9 0.00000000 0.18078807 -9 0.00000000 0.18078807 lattice harmonic 29: l= 9, 12 members: 1 0.00000000 0.22884091 -1 0.00000000 0.22884091 3 0.00000000 -0.14905300 -3 0.00000000 -0.14905300 5 0.00000000 -0.30257682 -5 0.00000000 -0.30257682 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.28416459 -7 0.00000000 0.28416459 9 0.00000000 -0.05579241 -9 0.00000000 -0.05579241 lattice harmonic 30: l= 9, 12 members: 1 0.00000000 0.19259833 -1 0.00000000 0.19259833 3 0.00000000 -0.37634038 -3 0.00000000 -0.37634038 5 0.00000000 0.25465634 -5 0.00000000 0.25465634 7 0.00000000 -0.07972005 -7 0.00000000 -0.07972005 8 0.50000000 0.00000000 -8 0.50000000 0.00000000 9 0.00000000 0.00828641 -9 0.00000000 0.00828641 lattice harmonic 31: l=10, 11 members: 0 0.61396508 0.00000000 2 -0.20226064 0.00000000 -2 -0.20226064 0.00000000 4 -0.20836032 0.00000000 -4 -0.20836032 0.00000000 6 -0.22099949 0.00000000 -6 -0.22099949 0.00000000 8 -0.24799838 0.00000000 -8 -0.24799838 0.00000000 10 -0.34184218 0.00000000 -10 -0.34184218 0.00000000 lattice harmonic 32: l=10, 10 members: 2 0.30476170 0.00000000 -2 0.30476170 0.00000000 4 -0.43867156 0.00000000 -4 -0.43867156 0.00000000 6 -0.30189113 0.00000000 -6 -0.30189113 0.00000000 8 -0.08208056 0.00000000 -8 -0.08208056 0.00000000 10 0.34177784 0.00000000 -10 0.34177784 0.00000000 lattice harmonic 33: l=10, 8 members: 4 0.13438560 0.00000000 -4 0.13438560 0.00000000 6 -0.47512485 0.00000000 -6 -0.47512485 0.00000000 8 0.48926145 0.00000000 -8 0.48926145 0.00000000 10 -0.12969238 0.00000000 -10 -0.12969238 0.00000000 lattice harmonic 34: l=10, 10 members: 1 0.00000000 -0.61077563 -1 0.00000000 -0.61077563 3 0.00000000 -0.19769409 -3 0.00000000 -0.19769409 5 0.00000000 -0.18945318 -5 0.00000000 -0.18945318 7 0.00000000 -0.17466720 -7 0.00000000 -0.17466720 9 0.00000000 -0.14652316 -9 0.00000000 -0.14652316 lattice harmonic 35: l=10, 8 members: 3 0.00000000 -0.54124698 -3 0.00000000 -0.54124698 5 0.00000000 0.05306105 -5 0.00000000 0.05306105 7 0.00000000 0.22746181 -7 0.00000000 0.22746181 9 0.00000000 0.39050909 -9 0.00000000 0.39050909 lattice harmonic 36: l=10, 6 members: 5 0.00000000 -0.30033027 -5 0.00000000 -0.30033027 7 0.00000000 0.57006934 -7 0.00000000 0.57006934 9 0.00000000 -0.29124333 -9 0.00000000 -0.29124333 --- Local symmetry 2: 121 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 1 members: 0 1.00000000 0.00000000 lattice harmonic 3: l= 1, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 4: l= 1, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 5: l= 2, 1 members: 0 1.00000000 0.00000000 lattice harmonic 6: l= 2, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 7: l= 2, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 8: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 9: l= 2, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 10: l= 3, 1 members: 0 1.00000000 0.00000000 lattice harmonic 11: l= 3, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 12: l= 3, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 13: l= 3, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 14: l= 3, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 15: l= 3, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 16: l= 3, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 17: l= 4, 1 members: 0 1.00000000 0.00000000 lattice harmonic 18: l= 4, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 19: l= 4, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 20: l= 4, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 21: l= 4, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 22: l= 4, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 23: l= 4, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 24: l= 4, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 25: l= 4, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 26: l= 5, 1 members: 0 1.00000000 0.00000000 lattice harmonic 27: l= 5, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 28: l= 5, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 29: l= 5, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 30: l= 5, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 31: l= 5, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 32: l= 5, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 33: l= 5, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 34: l= 5, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 35: l= 5, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 36: l= 5, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 37: l= 6, 1 members: 0 1.00000000 0.00000000 lattice harmonic 38: l= 6, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 39: l= 6, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 40: l= 6, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 41: l= 6, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 42: l= 6, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 43: l= 6, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 44: l= 6, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 45: l= 6, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 46: l= 6, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 47: l= 6, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 48: l= 6, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 49: l= 6, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 50: l= 7, 1 members: 0 1.00000000 0.00000000 lattice harmonic 51: l= 7, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 52: l= 7, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 53: l= 7, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 54: l= 7, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 55: l= 7, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 56: l= 7, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 57: l= 7, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 58: l= 7, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 59: l= 7, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 60: l= 7, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 61: l= 7, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 62: l= 7, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 63: l= 7, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 64: l= 7, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 65: l= 8, 1 members: 0 1.00000000 0.00000000 lattice harmonic 66: l= 8, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 67: l= 8, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 68: l= 8, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 69: l= 8, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 70: l= 8, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 71: l= 8, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 72: l= 8, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 73: l= 8, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 74: l= 8, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 75: l= 8, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 76: l= 8, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 77: l= 8, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 78: l= 8, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 79: l= 8, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 80: l= 8, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 81: l= 8, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 82: l= 9, 1 members: 0 1.00000000 0.00000000 lattice harmonic 83: l= 9, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 84: l= 9, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 85: l= 9, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 86: l= 9, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 87: l= 9, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 88: l= 9, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 89: l= 9, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 90: l= 9, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 91: l= 9, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 92: l= 9, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 93: l= 9, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 94: l= 9, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 95: l= 9, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 96: l= 9, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 97: l= 9, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 98: l= 9, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 99: l= 9, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 100: l= 9, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 101: l=10, 1 members: 0 1.00000000 0.00000000 lattice harmonic 102: l=10, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 103: l=10, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 104: l=10, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 105: l=10, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 106: l=10, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 107: l=10, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 108: l=10, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 109: l=10, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 110: l=10, 2 members: 9 0.70710678 0.00000000 -9 -0.70710678 0.00000000 lattice harmonic 111: l=10, 2 members: 10 0.70710678 0.00000000 -10 0.70710678 0.00000000 lattice harmonic 112: l=10, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 113: l=10, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 114: l=10, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 115: l=10, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 116: l=10, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 117: l=10, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 118: l=10, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 119: l=10, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 lattice harmonic 120: l=10, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 121: l=10, 2 members: 10 0.00000000 -0.70710678 -10 0.00000000 0.70710678 --- Local symmetry 3: 45 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 3 members: 0 0.70710678 0.00000000 1 0.00000000 0.50000000 -1 0.00000000 0.50000000 lattice harmonic 3: l= 1, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 4: l= 2, 3 members: 0 0.50000000 0.00000000 2 -0.61237244 0.00000000 -2 -0.61237244 0.00000000 lattice harmonic 5: l= 2, 4 members: 1 0.50000000 0.00000000 -1 -0.50000000 0.00000000 2 0.00000000 0.50000000 -2 0.00000000 -0.50000000 lattice harmonic 6: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 7: l= 3, 5 members: 0 0.70710678 0.00000000 1 0.00000000 -0.30618622 -1 0.00000000 -0.30618622 3 0.00000000 -0.39528471 -3 0.00000000 -0.39528471 lattice harmonic 8: l= 3, 4 members: 1 0.43301270 0.00000000 -1 -0.43301270 0.00000000 3 -0.55901699 0.00000000 -3 0.55901699 0.00000000 lattice harmonic 9: l= 3, 6 members: 1 0.00000000 -0.39528471 -1 0.00000000 -0.39528471 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.30618622 -3 0.00000000 0.30618622 lattice harmonic 10: l= 3, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 11: l= 4, 5 members: 0 0.82915620 0.00000000 2 0.23836565 0.00000000 -2 0.23836565 0.00000000 4 0.31532811 0.00000000 -4 0.31532811 0.00000000 lattice harmonic 12: l= 4, 6 members: 1 0.50000000 0.00000000 -1 -0.50000000 0.00000000 2 0.00000000 -0.17677670 -2 0.00000000 0.17677670 4 0.00000000 -0.46770717 -4 0.00000000 0.46770717 lattice harmonic 13: l= 4, 4 members: 2 0.56407607 0.00000000 -2 0.56407607 0.00000000 4 -0.42640143 0.00000000 -4 -0.42640143 0.00000000 lattice harmonic 14: l= 4, 6 members: 2 0.00000000 -0.46770717 -2 0.00000000 0.46770717 3 0.50000000 0.00000000 -3 -0.50000000 0.00000000 4 0.00000000 0.17677670 -4 0.00000000 -0.17677670 lattice harmonic 15: l= 4, 4 members: 1 0.00000000 -0.25000000 -1 0.00000000 -0.25000000 3 0.00000000 0.66143783 -3 0.00000000 0.66143783 lattice harmonic 16: l= 5, 7 members: 0 0.70710678 0.00000000 1 0.00000000 0.24206146 -1 0.00000000 0.24206146 3 0.00000000 0.26145626 -3 0.00000000 0.26145626 5 0.00000000 0.35078038 -5 0.00000000 0.35078038 lattice harmonic 17: l= 5, 6 members: 1 0.53033009 0.00000000 -1 -0.53033009 0.00000000 3 0.19094065 0.00000000 -3 -0.19094065 0.00000000 5 0.42695628 0.00000000 -5 -0.42695628 0.00000000 lattice harmonic 18: l= 5, 8 members: 1 0.00000000 0.33071891 -1 0.00000000 0.33071891 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 0.15309311 -3 0.00000000 0.15309311 5 0.00000000 -0.34232660 -5 0.00000000 -0.34232660 lattice harmonic 19: l= 5, 4 members: 3 0.64549722 0.00000000 -3 -0.64549722 0.00000000 5 -0.28867513 0.00000000 -5 0.28867513 0.00000000 lattice harmonic 20: l= 5, 8 members: 1 0.00000000 0.28641098 -1 0.00000000 0.28641098 3 0.00000000 -0.39774756 -3 0.00000000 -0.39774756 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.09882118 -5 0.00000000 0.09882118 lattice harmonic 21: l= 5, 4 members: 2 0.00000000 -0.35355339 -2 0.00000000 0.35355339 4 0.00000000 0.61237244 -4 0.00000000 -0.61237244 lattice harmonic 22: l= 6, 7 members: 0 0.58630197 0.00000000 2 -0.27308216 0.00000000 -2 -0.27308216 0.00000000 4 -0.29914651 0.00000000 -4 -0.29914651 0.00000000 6 -0.40504629 0.00000000 -6 -0.40504629 0.00000000 lattice harmonic 23: l= 6, 8 members: 1 0.50000000 0.00000000 -1 -0.50000000 0.00000000 2 0.00000000 0.09882118 -2 0.00000000 -0.09882118 4 0.00000000 0.21650635 -4 0.00000000 -0.21650635 6 0.00000000 0.43972648 -6 0.00000000 -0.43972648 lattice harmonic 24: l= 6, 6 members: 2 0.20643071 0.00000000 -2 0.20643071 0.00000000 4 -0.60302269 0.00000000 -4 -0.60302269 0.00000000 6 0.30618622 0.00000000 -6 0.30618622 0.00000000 lattice harmonic 25: l= 6, 8 members: 2 0.00000000 0.28125000 -2 0.00000000 -0.28125000 3 0.50000000 0.00000000 -3 -0.50000000 0.00000000 4 0.00000000 0.34232660 -4 0.00000000 -0.34232660 6 0.00000000 -0.23175620 -6 0.00000000 0.23175620 lattice harmonic 26: l= 6, 8 members: 2 0.00000000 0.40141352 -2 0.00000000 -0.40141352 4 0.00000000 -0.29315098 -4 0.00000000 0.29315098 5 0.50000000 0.00000000 -5 -0.50000000 0.00000000 6 0.00000000 0.05412659 -6 0.00000000 -0.05412659 lattice harmonic 27: l= 6, 6 members: 1 0.00000000 -0.63737744 -1 0.00000000 -0.63737744 3 0.00000000 -0.23256513 -3 0.00000000 -0.23256513 5 0.00000000 -0.19915688 -5 0.00000000 -0.19915688 lattice harmonic 28: l= 6, 4 members: 3 0.00000000 -0.45993311 -3 0.00000000 -0.45993311 5 0.00000000 0.53708616 -5 0.00000000 0.53708616 lattice harmonic 29: l= 7, 9 members: 0 0.70710678 0.00000000 1 0.00000000 -0.20669932 -1 0.00000000 -0.20669932 3 0.00000000 -0.21480824 -3 0.00000000 -0.21480824 5 0.00000000 -0.23747944 -5 0.00000000 -0.23747944 7 0.00000000 -0.32362992 -7 0.00000000 -0.32362992 lattice harmonic 30: l= 7, 8 members: 1 0.48007161 0.00000000 -1 -0.48007161 0.00000000 3 -0.12684027 0.00000000 -3 0.12684027 0.00000000 5 -0.23371199 0.00000000 -5 0.23371199 0.00000000 7 -0.44589405 0.00000000 -7 0.44589405 0.00000000 lattice harmonic 31: l= 7, 10 members: 1 0.00000000 -0.28704958 -1 0.00000000 -0.28704958 2 0.50000000 0.00000000 -2 0.50000000 0.00000000 3 0.00000000 -0.20992233 -3 0.00000000 -0.20992233 5 0.00000000 -0.03664387 -5 0.00000000 -0.03664387 7 0.00000000 0.34956027 -7 0.00000000 0.34956027 lattice harmonic 32: l= 7, 6 members: 3 0.28560076 0.00000000 -3 -0.28560076 0.00000000 5 -0.60278309 0.00000000 -5 0.60278309 0.00000000 7 0.23470140 0.00000000 -7 -0.23470140 0.00000000 lattice harmonic 33: l= 7, 10 members: 1 0.00000000 -0.26927637 -1 0.00000000 -0.26927637 3 0.00000000 0.05182226 -3 0.00000000 0.05182226 4 0.50000000 0.00000000 -4 0.50000000 0.00000000 5 0.00000000 0.39062500 -5 0.00000000 0.39062500 7 0.00000000 -0.14905300 -7 0.00000000 -0.14905300 lattice harmonic 34: l= 7, 10 members: 1 0.00000000 -0.22884091 -1 0.00000000 -0.22884091 3 0.00000000 0.39636409 -3 0.00000000 0.39636409 5 0.00000000 -0.19918045 -5 0.00000000 -0.19918045 6 0.50000000 0.00000000 -6 0.50000000 0.00000000 7 0.00000000 0.02923170 -7 0.00000000 0.02923170 lattice harmonic 35: l= 7, 6 members: 2 0.00000000 -0.57282196 -2 0.00000000 0.57282196 4 0.00000000 -0.25588316 -4 0.00000000 0.25588316 6 0.00000000 -0.32618830 -6 0.00000000 0.32618830 lattice harmonic 36: l= 7, 4 members: 4 0.00000000 -0.55634864 -4 0.00000000 0.55634864 6 0.00000000 0.43643578 -6 0.00000000 -0.43643578 lattice harmonic 37: l= 8, 9 members: 0 0.79794658 0.00000000 2 0.17376867 0.00000000 -2 0.17376867 0.00000000 4 0.18225012 0.00000000 -4 0.18225012 0.00000000 6 0.20278922 0.00000000 -6 0.20278922 0.00000000 8 0.27768057 0.00000000 -8 0.27768057 0.00000000 lattice harmonic 38: l= 8, 10 members: 1 0.50000000 0.00000000 -1 -0.50000000 0.00000000 2 0.00000000 -0.06536406 -2 0.00000000 0.06536406 4 0.00000000 -0.13710882 -4 0.00000000 0.13710882 6 0.00000000 -0.22884091 -6 0.00000000 0.22884091 8 0.00000000 -0.41780444 -8 0.00000000 0.41780444 lattice harmonic 39: l= 8, 8 members: 2 0.58720052 0.00000000 -2 0.58720052 0.00000000 4 0.08560760 0.00000000 -4 0.08560760 0.00000000 6 -0.06001087 0.00000000 -6 -0.06001087 0.00000000 8 -0.37982310 0.00000000 -8 -0.37982310 0.00000000 lattice harmonic 40: l= 8, 10 members: 2 0.00000000 -0.19040715 -2 0.00000000 0.19040715 3 0.50000000 0.00000000 -3 -0.50000000 0.00000000 4 0.00000000 -0.30257682 -4 0.00000000 0.30257682 6 0.00000000 -0.23567349 -6 0.00000000 0.23567349 8 0.00000000 0.25816737 -8 0.00000000 -0.25816737 lattice harmonic 41: l= 8, 6 members: 4 0.37301975 0.00000000 -4 0.37301975 0.00000000 6 -0.57469577 0.00000000 -6 -0.57469577 0.00000000 8 0.17487435 0.00000000 -8 0.17487435 0.00000000 lattice harmonic 42: l= 8, 10 members: 2 0.00000000 -0.29543235 -2 0.00000000 0.29543235 4 0.00000000 -0.16901022 -4 0.00000000 0.16901022 5 0.50000000 0.00000000 -5 -0.50000000 0.00000000 6 0.00000000 0.35441551 -6 0.00000000 -0.35441551 8 0.00000000 -0.09243875 -8 0.00000000 0.09243875 lattice harmonic 43: l= 8, 10 members: 2 0.00000000 -0.34956027 -2 0.00000000 0.34956027 4 0.00000000 0.33329264 -4 0.00000000 -0.33329264 6 0.00000000 -0.12837247 -6 0.00000000 0.12837247 7 0.50000000 0.00000000 -7 -0.50000000 0.00000000 8 0.00000000 0.01562500 -8 0.00000000 -0.01562500 lattice harmonic 44: l= 8, 8 members: 1 0.00000000 -0.33657280 -1 0.00000000 -0.33657280 3 0.00000000 0.39443188 -3 0.00000000 0.39443188 5 0.00000000 0.36719610 -5 0.00000000 0.36719610 7 0.00000000 0.31033734 -7 0.00000000 0.31033734 lattice harmonic 45: l= 8, 6 members: 3 0.00000000 -0.16738352 -3 0.00000000 -0.16738352 5 0.00000000 0.53939621 -5 0.00000000 0.53939621 7 0.00000000 -0.42548147 -7 0.00000000 -0.42548147 --- Local symmetry 4: 45 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 1 members: 0 1.00000000 0.00000000 lattice harmonic 3: l= 1, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 4: l= 2, 1 members: 0 1.00000000 0.00000000 lattice harmonic 5: l= 2, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 6: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 7: l= 3, 1 members: 0 1.00000000 0.00000000 lattice harmonic 8: l= 3, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 9: l= 3, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 10: l= 3, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 11: l= 4, 1 members: 0 1.00000000 0.00000000 lattice harmonic 12: l= 4, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 13: l= 4, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 14: l= 4, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 15: l= 4, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 16: l= 5, 1 members: 0 1.00000000 0.00000000 lattice harmonic 17: l= 5, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 18: l= 5, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 19: l= 5, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 20: l= 5, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 21: l= 5, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 22: l= 6, 1 members: 0 1.00000000 0.00000000 lattice harmonic 23: l= 6, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 24: l= 6, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 25: l= 6, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 26: l= 6, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 27: l= 6, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 28: l= 6, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 29: l= 7, 1 members: 0 1.00000000 0.00000000 lattice harmonic 30: l= 7, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 31: l= 7, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 32: l= 7, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 33: l= 7, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 34: l= 7, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 35: l= 7, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 36: l= 7, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 37: l= 8, 1 members: 0 1.00000000 0.00000000 lattice harmonic 38: l= 8, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 39: l= 8, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 40: l= 8, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 41: l= 8, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 42: l= 8, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 43: l= 8, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 44: l= 8, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 45: l= 8, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 --- Local symmetry 5: 66 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 1 members: 0 1.00000000 0.00000000 lattice harmonic 3: l= 1, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 4: l= 2, 1 members: 0 1.00000000 0.00000000 lattice harmonic 5: l= 2, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 6: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 7: l= 3, 1 members: 0 1.00000000 0.00000000 lattice harmonic 8: l= 3, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 9: l= 3, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 10: l= 3, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 11: l= 4, 1 members: 0 1.00000000 0.00000000 lattice harmonic 12: l= 4, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 13: l= 4, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 14: l= 4, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 15: l= 4, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 16: l= 5, 1 members: 0 1.00000000 0.00000000 lattice harmonic 17: l= 5, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 18: l= 5, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 19: l= 5, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 20: l= 5, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 21: l= 5, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 22: l= 6, 1 members: 0 1.00000000 0.00000000 lattice harmonic 23: l= 6, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 24: l= 6, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 25: l= 6, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 26: l= 6, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 27: l= 6, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 28: l= 6, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 29: l= 7, 1 members: 0 1.00000000 0.00000000 lattice harmonic 30: l= 7, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 31: l= 7, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 32: l= 7, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 33: l= 7, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 34: l= 7, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 35: l= 7, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 36: l= 7, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 37: l= 8, 1 members: 0 1.00000000 0.00000000 lattice harmonic 38: l= 8, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 39: l= 8, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 40: l= 8, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 41: l= 8, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 42: l= 8, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 43: l= 8, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 44: l= 8, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 45: l= 8, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 46: l= 9, 1 members: 0 1.00000000 0.00000000 lattice harmonic 47: l= 9, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 48: l= 9, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 49: l= 9, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 50: l= 9, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 51: l= 9, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 52: l= 9, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 53: l= 9, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 54: l= 9, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 55: l= 9, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 lattice harmonic 56: l=10, 1 members: 0 1.00000000 0.00000000 lattice harmonic 57: l=10, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 58: l=10, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 59: l=10, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 60: l=10, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 61: l=10, 2 members: 10 0.70710678 0.00000000 -10 0.70710678 0.00000000 lattice harmonic 62: l=10, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 63: l=10, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 64: l=10, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 65: l=10, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 66: l=10, 2 members: 9 0.00000000 -0.70710678 -9 0.00000000 -0.70710678 --- Local symmetry 6: 81 lattice harmonics ------------------------------ lattice harmonic 1: l= 0, 1 members: 0 1.00000000 0.00000000 lattice harmonic 2: l= 1, 1 members: 0 1.00000000 0.00000000 lattice harmonic 3: l= 1, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 4: l= 1, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 5: l= 2, 1 members: 0 1.00000000 0.00000000 lattice harmonic 6: l= 2, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 7: l= 2, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 8: l= 2, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 9: l= 2, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 10: l= 3, 1 members: 0 1.00000000 0.00000000 lattice harmonic 11: l= 3, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 12: l= 3, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 13: l= 3, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 14: l= 3, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 15: l= 3, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 16: l= 3, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 17: l= 4, 1 members: 0 1.00000000 0.00000000 lattice harmonic 18: l= 4, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 19: l= 4, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 20: l= 4, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 21: l= 4, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 22: l= 4, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 23: l= 4, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 24: l= 4, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 25: l= 4, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 26: l= 5, 1 members: 0 1.00000000 0.00000000 lattice harmonic 27: l= 5, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 28: l= 5, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 29: l= 5, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 30: l= 5, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 31: l= 5, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 32: l= 5, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 33: l= 5, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 34: l= 5, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 35: l= 5, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 36: l= 5, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 37: l= 6, 1 members: 0 1.00000000 0.00000000 lattice harmonic 38: l= 6, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 39: l= 6, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 40: l= 6, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 41: l= 6, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 42: l= 6, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 43: l= 6, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 44: l= 6, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 45: l= 6, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 46: l= 6, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 47: l= 6, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 48: l= 6, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 49: l= 6, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 50: l= 7, 1 members: 0 1.00000000 0.00000000 lattice harmonic 51: l= 7, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 52: l= 7, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 53: l= 7, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 54: l= 7, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 55: l= 7, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 56: l= 7, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 57: l= 7, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 58: l= 7, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 59: l= 7, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 60: l= 7, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 61: l= 7, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 62: l= 7, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 63: l= 7, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 64: l= 7, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 65: l= 8, 1 members: 0 1.00000000 0.00000000 lattice harmonic 66: l= 8, 2 members: 1 0.70710678 0.00000000 -1 -0.70710678 0.00000000 lattice harmonic 67: l= 8, 2 members: 2 0.70710678 0.00000000 -2 0.70710678 0.00000000 lattice harmonic 68: l= 8, 2 members: 3 0.70710678 0.00000000 -3 -0.70710678 0.00000000 lattice harmonic 69: l= 8, 2 members: 4 0.70710678 0.00000000 -4 0.70710678 0.00000000 lattice harmonic 70: l= 8, 2 members: 5 0.70710678 0.00000000 -5 -0.70710678 0.00000000 lattice harmonic 71: l= 8, 2 members: 6 0.70710678 0.00000000 -6 0.70710678 0.00000000 lattice harmonic 72: l= 8, 2 members: 7 0.70710678 0.00000000 -7 -0.70710678 0.00000000 lattice harmonic 73: l= 8, 2 members: 8 0.70710678 0.00000000 -8 0.70710678 0.00000000 lattice harmonic 74: l= 8, 2 members: 1 0.00000000 -0.70710678 -1 0.00000000 -0.70710678 lattice harmonic 75: l= 8, 2 members: 2 0.00000000 -0.70710678 -2 0.00000000 0.70710678 lattice harmonic 76: l= 8, 2 members: 3 0.00000000 -0.70710678 -3 0.00000000 -0.70710678 lattice harmonic 77: l= 8, 2 members: 4 0.00000000 -0.70710678 -4 0.00000000 0.70710678 lattice harmonic 78: l= 8, 2 members: 5 0.00000000 -0.70710678 -5 0.00000000 -0.70710678 lattice harmonic 79: l= 8, 2 members: 6 0.00000000 -0.70710678 -6 0.00000000 0.70710678 lattice harmonic 80: l= 8, 2 members: 7 0.00000000 -0.70710678 -7 0.00000000 -0.70710678 lattice harmonic 81: l= 8, 2 members: 8 0.00000000 -0.70710678 -8 0.00000000 0.70710678 group operations on equivalent atoms: atom 1 can be mapped into atom 1 through group operation 1 atom 2 can be mapped into atom 2 through group operation 1 atom 3 can be mapped into atom 3 through group operation 1 atom 3 can be mapped into atom 4 through group operation 3 atom 3 can be mapped into atom 5 through group operation 2 atom 3 can be mapped into atom 6 through group operation 4 atom 7 can be mapped into atom 7 through group operation 1 atom 7 can be mapped into atom 8 through group operation 2 atom 9 can be mapped into atom 9 through group operation 1 atom 9 can be mapped into atom 10 through group operation 2 atom 11 can be mapped into atom 11 through group operation 1 atom 11 can be mapped into atom 12 through group operation 3 atom 13 can be mapped into atom 13 through group operation 1 atom 13 can be mapped into atom 14 through group operation 3 atom 15 can be mapped into atom 15 through group operation 1 atom 15 can be mapped into atom 16 through group operation 3 atom 17 can be mapped into atom 17 through group operation 1 atom 17 can be mapped into atom 18 through group operation 3 atom 17 can be mapped into atom 19 through group operation 2 atom 17 can be mapped into atom 20 through group operation 4 atom 21 can be mapped into atom 21 through group operation 1 atom 21 can be mapped into atom 22 through group operation 3 atom 21 can be mapped into atom 23 through group operation 2 atom 21 can be mapped into atom 24 through group operation 4 atom 25 can be mapped into atom 25 through group operation 1 atom 25 can be mapped into atom 26 through group operation 3 atom 25 can be mapped into atom 27 through group operation 2 atom 25 can be mapped into atom 28 through group operation 4 atom 29 can be mapped into atom 29 through group operation 1 atom 29 can be mapped into atom 30 through group operation 3 atom 29 can be mapped into atom 31 through group operation 2 atom 29 can be mapped into atom 32 through group operation 4 atom 33 can be mapped into atom 33 through group operation 1 atom 33 can be mapped into atom 34 through group operation 3 atom 35 can be mapped into atom 35 through group operation 1 atom 35 can be mapped into atom 36 through group operation 3 atom 37 can be mapped into atom 37 through group operation 1 atom 38 can be mapped into atom 38 through group operation 1 atom 39 can be mapped into atom 39 through group operation 1 atom 39 can be mapped into atom 40 through group operation 3 atom 39 can be mapped into atom 41 through group operation 2 atom 39 can be mapped into atom 42 through group operation 4 atom 43 can be mapped into atom 43 through group operation 1 atom 43 can be mapped into atom 44 through group operation 2 atom 45 can be mapped into atom 45 through group operation 1 atom 45 can be mapped into atom 46 through group operation 2 atom 47 can be mapped into atom 47 through group operation 1 atom 47 can be mapped into atom 48 through group operation 3 atom 49 can be mapped into atom 49 through group operation 1 atom 50 can be mapped into atom 50 through group operation 1 atom 51 can be mapped into atom 51 through group operation 1 atom 51 can be mapped into atom 52 through group operation 3 atom 53 can be mapped into atom 53 through group operation 1 atom 53 can be mapped into atom 54 through group operation 3 atom 55 can be mapped into atom 55 through group operation 1 atom 55 can be mapped into atom 56 through group operation 3 atom 57 can be mapped into atom 57 through group operation 1 atom 57 can be mapped into atom 58 through group operation 3 atom 59 can be mapped into atom 59 through group operation 1 atom 59 can be mapped into atom 60 through group operation 3 atom 61 can be mapped into atom 61 through group operation 1 atom 62 can be mapped into atom 62 through group operation 1 atom 63 can be mapped into atom 63 through group operation 1 atom 63 can be mapped into atom 64 through group operation 3 multiplication table 1 2 3 4 2 1 4 3 3 4 1 2 4 3 2 1 inverse operations 1 1 2 2 3 3 4 4 s t a r l i s t gmax= 14.896760 nq3= 123123 mx1,mx2,mx3= 48 48 48 kimax2,kimax= 0 479768, (start from 0) no. kv3 sk3 nstr 1 0 0 0 0.000000 1 2 0 0 -1 0.306840 2 3 1 0 0 0.306840 2 4 0 1 0 0.306840 2 5 0 -1 -1 0.433937 1 6 1 0 -1 0.433937 4 7 0 1 -1 0.433937 2 8 1 1 0 0.433937 4 9 0 1 1 0.433937 1 10 1 -1 -1 0.531463 2 40 1 2 -2 0.920520 4 70 2 3 0 1.106328 4 100 3 2 2 1.265134 2 130 2 -1 -4 1.406118 4 160 0 4 -3 1.534200 2 190 5 -1 -1 1.594388 2 220 5 -1 -2 1.680632 4 250 3 -3 -4 1.789170 4 280 6 0 0 1.841040 2 310 2 5 3 1.891489 4 340 6 2 1 1.964735 4 370 6 2 2 2.035347 2 400 3 6 -1 2.081090 4 430 3 4 -5 2.169687 4 460 1 5 5 2.191276 2 490 2 -1 -7 2.254805 4 520 6 2 -4 2.296181 4 550 3 -1 -7 2.356883 4 580 6 4 -3 2.396497 4 610 2 7 3 2.416061 4 640 5 6 2 2.473824 4 670 3 3 -7 2.511594 4 700 7 2 -4 2.548805 4 730 6 0 -6 2.603624 4 760 4 -3 -7 2.639538 4 790 5 -5 -5 2.657313 2 820 5 6 -4 2.692511 4 850 4 8 0 2.744461 4 880 3 6 6 2.761560 2 910 9 1 1 2.795446 2 940 2 9 0 2.828925 4 970 1 9 2 2.845518 4 1000 8 3 -4 2.894723 4 1030 4 5 -7 2.910940 4 1060 3 9 -1 2.927068 4 1090 6 7 -3 2.974925 4 1120 6 6 5 3.022024 4 1150 0 7 7 3.037562 1 1180 6 8 0 3.068400 4 1210 4 9 -2 3.083704 4 1240 2 7 7 3.098933 2 1270 8 4 -5 3.144175 4 1300 5 9 0 3.159112 4 1330 2 10 -2 3.188775 4 1360 5 2 -9 3.218166 4 1390 2 -3 -10 3.261754 4 1420 7 1 -8 3.276155 4 1450 9 5 -3 3.290493 4 1480 6 0 -9 3.318983 4 1510 6 -1 -9 3.333136 4 1540 6 -2 -9 3.375241 4 1570 3 7 -8 3.389159 4 1600 11 1 -1 3.403021 4 1630 10 4 -3 3.430576 4 1660 3 9 -6 3.444271 4 1690 5 -2 -10 3.485033 4 1720 8 7 4 3.485033 4 1750 1 7 -9 3.511945 4 1780 4 10 -4 3.525324 4 1810 6 -7 -7 3.551930 2 1840 2 9 7 3.551930 4 1870 11 0 -4 3.591471 4 1900 4 11 -1 3.604554 4 1930 10 -2 -6 3.630580 4 1960 2 11 4 3.643524 4 1990 3 6 -10 3.694843 4 2020 0 5 -11 3.707562 2 2050 5 11 0 3.707562 4 2080 0 2 -12 3.732870 2 2110 7 8 -6 3.745460 4 2140 10 -1 -7 3.758008 4 2170 10 6 -4 3.782978 4 2200 6 9 -6 3.795402 4 2230 9 3 -8 3.807785 4 2260 3 11 -5 3.820128 4 2290 6 -1 -11 3.856920 4 2320 0 12 4 3.881254 2 2350 9 8 -4 3.893364 4 2380 8 -7 -7 3.905436 2 2410 2 4 -12 3.929470 4 2440 4 7 -10 3.941432 4 2470 9 -6 -7 3.953357 4 2500 2 10 8 3.977102 4 2530 1 5 -12 4.000705 4 2560 8 9 5 4.000705 4 2590 7 11 1 4.012454 4 2620 10 3 -8 4.035851 4 2650 2 1 -13 4.047498 4 2680 10 7 5 4.047498 4 2710 5 3 -12 4.093757 4 2740 7 -7 -9 4.105240 4 2770 10 -4 -8 4.116691 4 2800 12 1 -6 4.128111 4 2830 11 -5 -6 4.139499 4 2860 12 6 2 4.162181 4 2890 7 10 -6 4.173476 4 2920 4 -7 -11 4.184740 4 2950 1 11 8 4.184740 4 2980 5 8 -10 4.218353 4 3010 3 12 6 4.218353 4 3040 11 6 6 4.262758 2 3070 12 -1 -7 4.273787 4 3100 0 13 5 4.273787 2 3130 0 0 -14 4.295761 2 3160 12 2 -7 4.306705 4 3190 10 7 -7 4.317622 4 3220 10 -6 -8 4.339374 4 3250 11 4 -8 4.350208 4 3280 11 0 -9 4.361016 4 3310 9 11 -1 4.371798 4 3340 5 6 -12 4.393281 4 3370 9 -2 -11 4.403983 4 3400 14 3 -1 4.403983 4 3430 2 3 -14 4.435935 4 3460 2 13 -6 4.435935 4 3490 5 -4 -13 4.446535 4 3520 11 3 -9 4.457109 4 3550 0 14 4 4.467659 2 3580 6 3 -13 4.488683 4 3610 10 10 -4 4.509609 4 3640 8 12 3 4.520036 4 3670 11 9 4 4.530439 4 3700 11 7 7 4.540818 2 3730 4 13 -6 4.561505 4 3760 7 -2 -13 4.571814 4 3790 1 11 10 4.571814 4 3820 5 10 -10 4.602601 4 3850 9 1 -12 4.612817 4 3880 9 5 -11 4.623011 4 3910 14 -4 -4 4.633183 2 3940 15 2 0 4.643333 4 3970 7 9 -10 4.653460 4 4000 5 14 3 4.653460 4 4030 12 -5 -8 4.683710 4 4060 4 -7 -13 4.693750 4 4090 7 13 -4 4.693750 4 4120 3 15 -1 4.703769 4 4150 2 8 -13 4.723743 4 4180 3 -2 -15 4.733698 4 4210 6 -6 -13 4.763439 4 4240 3 14 6 4.763439 4 4270 4 15 1 4.773311 4 4300 15 3 3 4.783163 2 4330 2 4 -15 4.802806 4 4360 7 14 0 4.802806 4 4390 1 14 -7 4.812598 4 4420 14 -4 -6 4.832122 4 4450 11 8 -8 4.841854 4 4480 0 9 -13 4.851567 2 4510 0 13 9 4.851567 2 4540 13 9 -1 4.861261 4 4570 3 -7 -14 4.890226 4 4600 9 13 -2 4.890226 4 4630 6 -10 -11 4.919020 4 4660 6 14 5 4.919020 4 4690 13 8 5 4.928581 4 4720 0 2 -16 4.947647 2 4750 0 -6 -15 4.957153 2 4780 16 -1 -2 4.957153 4 4810 9 10 -9 4.966640 4 4840 16 2 2 4.985561 2 4870 15 6 2 4.994994 4 4900 13 4 -9 5.004410 4 4930 11 9 8 5.004410 4 4960 3 -8 -14 5.032551 4 4990 13 6 -8 5.032551 4 5020 3 14 8 5.032551 4 5050 5 14 -7 5.041896 4 5080 16 0 -4 5.060536 4 5110 2 13 10 5.069830 4 5140 7 15 0 5.079107 4 5170 5 15 -5 5.088367 4 5200 4 16 2 5.097610 4 5230 9 -1 -14 5.116046 4 5260 7 15 2 5.116046 4 5290 9 -2 -14 5.143576 4 5320 11 12 -4 5.143576 4 5350 7 8 -13 5.152721 4 5380 7 15 -3 5.161849 4 5410 11 10 -8 5.180056 4 5440 9 3 -14 5.189136 4 5470 4 -4 -16 5.207248 4 5500 0 15 -8 5.216281 2 5530 5 -11 -12 5.225298 4 5560 11 13 0 5.225298 4 5590 17 -1 -1 5.234299 2 5620 1 -6 -16 5.252256 4 5650 14 9 -4 5.252256 4 5680 5 -10 -13 5.261211 4 5710 13 10 5 5.261211 4 5740 10 14 0 5.279076 4 5770 13 8 -8 5.287986 4 5800 0 -3 -17 5.296881 2 5830 9 -7 -13 5.305760 4 5860 1 17 3 5.305760 4 5890 6 11 -12 5.323476 4 5920 11 9 -10 5.332312 4 5950 0 -4 -17 5.358731 2 5980 10 13 -6 5.358731 4 6010 5 5 -16 5.367509 4 6040 17 -1 -4 5.367509 4 6070 9 -1 -15 5.376272 4 6100 16 4 -6 5.385021 4 6130 17 -2 -4 5.393756 4 6160 15 7 -6 5.402477 4 6190 12 -5 -12 5.428555 4 6220 5 -8 -15 5.437220 4 6250 16 -3 -7 5.437220 4 6280 12 11 7 5.437220 4 6310 11 13 -5 5.445871 4 6340 0 14 -11 5.463132 2 6370 14 1 -11 5.471742 4 6400 0 16 8 5.488922 2 6430 16 -1 -8 5.497491 4 6460 10 11 10 5.497491 4 6490 3 5 -17 5.514591 4 6520 6 -12 -12 5.523121 2 6550 8 -6 -15 5.531638 4 6580 1 18 0 5.531638 4 6610 11 6 -13 5.540141 4 6640 18 1 1 5.540141 2 6670 16 6 6 5.557110 2 6700 12 8 -11 5.565574 4 6730 10 15 2 5.565574 4 6760 17 5 -4 5.574026 4 6790 10 -6 -14 5.590892 4 6820 13 -8 -10 5.599305 4 6850 15 -3 -10 5.607707 4 6880 4 16 -8 5.624471 4 6910 12 12 7 5.632835 4 6940 17 0 -7 5.641186 4 6970 11 -7 -13 5.649524 4 7000 0 -4 -18 5.657851 2 7030 6 7 -16 5.666165 4 7060 6 16 -7 5.666165 4 7090 16 7 6 5.666165 4 7120 14 -5 -11 5.674467 4 7150 9 15 6 5.674467 4 7180 18 4 2 5.691035 4 7210 5 16 8 5.699301 4 7240 11 12 9 5.707555 4 7270 13 13 3 5.715797 4 7300 18 -3 -4 5.732245 4 7330 11 -2 -15 5.740452 4 7360 15 11 -2 5.740452 4 7390 0 -8 -17 5.765001 2 7420 9 16 -4 5.765001 4 7450 13 -4 -13 5.773161 4 7480 7 16 7 5.773161 4 7510 3 15 11 5.781310 4 7540 10 16 0 5.789446 4 7570 17 8 2 5.797572 4 7600 8 -10 -14 5.821881 4 7630 6 -6 -17 5.829961 4 7660 1 0 -19 5.838030 4 7690 13 12 -7 5.838030 4 7720 5 7 -17 5.846088 4 7750 2 18 -6 5.854135 4 7780 11 10 -12 5.862171 4 7810 5 18 4 5.862171 4 7840 19 -1 -2 5.870196 4 7870 0 -12 -15 5.894205 2 7900 18 -3 -6 5.894205 4 7930 9 12 12 5.894205 2 7960 12 15 -1 5.902186 4 7990 15 -5 -11 5.910157 4 8020 5 15 11 5.910157 4 8050 18 0 -7 5.926066 4 8080 7 6 -17 5.934004 4 8110 6 17 -7 5.934004 4 8140 17 7 6 5.934004 4 8170 6 18 4 5.949849 4 8200 9 14 -10 5.957756 4 8230 1 4 -19 5.965652 4 8260 16 11 -1 5.965652 4 8290 17 9 3 5.973538 4 8320 14 8 -11 5.989279 4 8350 5 16 10 5.989279 4 8380 16 -8 -8 6.012812 2 8410 3 -4 -19 6.028450 4 8440 7 16 -9 6.028450 4 8470 11 12 11 6.028450 4 8500 13 13 7 6.036254 4 8530 8 -6 -17 6.051832 4 8560 18 4 -7 6.051832 4 8590 5 2 -19 6.059605 4 8620 19 5 -2 6.059605 4 8650 18 -2 -8 6.075123 4 8680 16 4 -11 6.082867 4 8710 9 -12 -13 6.090601 4 8740 9 -5 -17 6.098325 4 8770 13 15 -1 6.098325 4 8800 6 18 6 6.106040 4 8830 7 5 -18 6.121440 4 8860 1 19 -6 6.121440 4 8890 20 0 0 6.136801 2 8920 6 14 -13 6.144467 4 8950 13 14 6 6.144467 4 8980 17 7 -8 6.152124 4 9010 13 3 -15 6.159771 4 9040 2 16 -12 6.167409 4 9070 0 9 -18 6.175037 2 9100 20 -1 -2 6.175037 4 9130 9 6 -17 6.182656 4 9160 17 9 6 6.182656 4 9190 7 6 -18 6.205456 4 9220 3 20 0 6.205456 4 9250 4 13 -15 6.213037 4 9280 15 11 8 6.213037 4 9310 17 11 -1 6.220610 4 9340 12 -10 -13 6.235727 4 9370 2 20 3 6.235727 4 9400 13 -7 -14 6.243271 4 9430 11 17 2 6.243271 4 9460 12 16 4 6.258334 4 9490 4 20 -1 6.265851 4 9520 20 3 3 6.273360 2 9550 17 -3 -11 6.280859 4 9580 9 13 13 6.280859 2 9610 0 -14 -15 6.295831 2 9640 6 5 -19 6.303304 4 9670 6 -8 -18 6.318223 4 9700 10 -1 -18 6.325670 4 9730 18 -1 -10 6.325670 4 9760 18 10 1 6.325670 4 9790 4 7 -19 6.333107 4 9820 4 19 -7 6.333107 4 9850 4 17 11 6.333107 4 9880 14 14 6 6.347956 4 9910 20 -2 -5 6.355368 4 9940 13 6 -15 6.362771 4 9970 12 12 -12 6.377551 4 10000 19 -6 -6 6.384928 2 10030 8 9 -17 6.392296 4 10060 20 3 -5 6.392296 4 10090 7 5 -19 6.399657 4 10120 16 6 -12 6.407008 4 10150 14 4 -15 6.414352 4 10180 12 17 2 6.414352 4 10210 10 17 -7 6.421686 4 10240 2 20 -6 6.436331 4 10270 13 -4 -16 6.443641 4 10300 19 8 -4 6.443641 4 10330 3 -12 -17 6.450943 4 10360 13 7 -15 6.458236 4 10390 0 -11 -18 6.472798 2 10420 7 6 -19 6.480067 4 10450 17 -6 -11 6.480067 4 10480 18 11 -1 6.480067 4 10510 7 0 -20 6.501824 4 10540 20 0 -7 6.501824 4 10570 0 -3 -21 6.509060 2 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16 14.683507 4 117850 15 -29 -35 14.686712 4 117880 41 13 -21 14.686712 4 117910 9 47 1 14.686712 4 117940 26 4 -40 14.689917 4 117970 40 26 4 14.689917 4 118000 39 -14 -24 14.693122 4 118030 9 2 -47 14.696325 4 118060 18 17 -41 14.696325 4 118090 13 -30 -35 14.696325 4 118120 33 -23 -26 14.696325 4 118150 11 43 -18 14.696325 4 118180 34 33 -7 14.696325 4 118210 7 47 6 14.696325 4 118240 2 43 21 14.696325 4 118270 36 -10 -30 14.702730 4 118300 18 36 26 14.702730 4 118330 26 -10 -39 14.705932 4 118360 2 42 -23 14.705932 4 118390 16 45 -4 14.705932 4 118420 11 40 24 14.705932 4 118450 17 -28 -35 14.709132 4 118480 35 28 -17 14.709132 4 118510 35 28 17 14.709132 4 118540 33 -11 -33 14.712332 4 118570 21 43 -3 14.712332 4 118600 14 -13 -44 14.718730 4 118630 32 11 -34 14.718730 4 118660 5 40 -26 14.718730 4 118690 40 26 -5 14.718730 4 118720 34 28 19 14.718730 4 118750 31 -21 -30 14.721928 4 118780 22 33 27 14.721928 4 118810 15 -28 -36 14.731518 4 118840 15 44 -12 14.731518 4 118870 4 -9 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14.769815 4 119950 27 38 12 14.769815 4 119980 26 -11 -39 14.773002 4 120010 41 -14 -21 14.773002 4 120040 45 17 2 14.773002 4 120070 12 -24 -40 14.779374 4 120100 6 -13 -46 14.782559 4 120130 8 -31 -36 14.782559 4 120160 28 24 -31 14.782559 4 120190 20 39 -20 14.782559 4 120220 48 1 -4 14.782559 4 120250 14 45 10 14.782559 4 120280 8 -7 -47 14.785743 4 120310 31 -20 -31 14.785743 4 120340 47 7 -8 14.785743 4 120370 31 31 20 14.785743 4 120400 39 19 -21 14.788926 4 120430 12 -8 -46 14.792109 4 120460 32 20 -30 14.792109 4 120490 32 36 2 14.792109 4 120520 23 -14 -40 14.795291 4 120550 10 40 -25 14.795291 4 120580 4 47 10 14.795291 4 120610 33 -9 -34 14.798473 4 120640 43 21 -6 14.798473 4 120670 28 10 -38 14.804834 4 120700 38 28 10 14.804834 4 120730 18 -22 -39 14.808013 4 120760 39 -18 -22 14.808013 4 120790 32 36 3 14.808013 4 120820 7 -16 -45 14.811192 4 120850 5 28 -39 14.811192 4 120880 35 -12 -31 14.811192 4 120910 21 40 -17 14.811192 4 120940 45 17 -4 14.811192 4 120970 35 31 12 14.811192 4 121000 9 -15 -45 14.814370 4 121030 11 29 -37 14.814370 4 121060 17 41 -19 14.814370 4 121090 41 25 5 14.814370 4 121120 6 -19 -44 14.820724 4 121150 18 28 -35 14.820724 4 121180 42 20 -13 14.820724 4 121210 36 26 19 14.820724 4 121240 13 -22 -41 14.823900 4 121270 37 -17 -26 14.823900 4 121300 7 46 -13 14.823900 4 121330 13 46 7 14.823900 4 121360 0 20 -44 14.830250 2 121390 20 44 0 14.830250 4 121420 2 22 -43 14.833424 4 121450 41 -16 -20 14.833424 4 121480 22 43 2 14.833424 4 121510 12 13 -45 14.836597 4 121540 32 33 -15 14.836597 4 121570 32 33 15 14.836597 4 121600 23 21 -37 14.839769 4 121630 17 39 -23 14.839769 4 121660 11 47 -3 14.839769 4 121690 0 -6 -48 14.842941 2 121720 34 20 -28 14.842941 4 121750 20 44 2 14.842941 4 121780 9 18 -44 14.846113 4 121810 1 42 -24 14.846113 4 121840 39 28 6 14.846113 4 121870 22 3 -43 14.849283 4 121900 34 -15 -31 14.849283 4 121930 46 1 -15 14.849283 4 121960 23 42 7 14.849283 4 121990 16 -18 -42 14.855622 4 122020 48 2 -6 14.855622 4 122050 15 -2 -46 14.858791 4 122080 20 24 -37 14.858791 4 122110 17 34 -30 14.858791 4 122140 2 46 -15 14.858791 4 122170 15 46 2 14.858791 4 122200 20 37 24 14.858791 4 122230 31 -19 -32 14.861959 4 122260 37 31 -4 14.861959 4 122290 27 23 -33 14.865126 4 122320 2 -30 -38 14.868292 4 122350 22 42 10 14.868292 4 122380 12 21 -42 14.871458 4 122410 35 10 -32 14.871458 4 122440 42 12 -21 14.871458 4 122470 3 48 -6 14.871458 4 122500 8 46 13 14.871458 4 122530 17 6 -45 14.874623 4 122560 19 30 -33 14.874623 4 122590 35 30 -15 14.874623 4 122620 39 27 10 14.874623 4 122650 44 20 4 14.880952 4 122680 2 45 -18 14.884115 4 122710 5 5 -48 14.887277 4 122740 7 -28 -39 14.887277 4 122770 7 39 -28 14.887277 4 122800 27 37 -16 14.887277 4 122830 47 12 -1 14.887277 4 122860 12 43 19 14.887277 4 122890 19 25 -37 14.890439 4 122920 31 35 -13 14.890439 4 122950 6 4 -48 14.893600 4 122980 48 6 -4 14.893600 4 123010 15 14 -44 14.896760 4 123040 36 10 -31 14.896760 4 123070 15 44 -14 14.896760 4 123100 42 23 8 14.896760 4 123123 10 36 31 14.896760 4 gmaxxc should be: 2*kmax <= gmaxxc <= gmax gmaxxc = 9.100000 convergence parameters for the pseudocharge density expansion atom parameter max. l to include 1 23 22 2 23 22 3 23 22 4 25 24 5 25 24 6 25 24 7 23 22 8 23 22 9 23 22 10 23 22 11 25 24 12 25 24 13 25 24 14 25 24 15 23 22 16 23 22 17 23 22 18 25 24 19 25 24 20 25 24 21 23 22 22 23 22 23 25 24 24 23 22 25 23 22 26 25 24 27 25 24 28 23 22 29 23 22 30 25 24 max values allowed: ncvd= 25, l= 24 neq= 1 ncore= 10.0000000000000 neq= 1 ncore= 12.0000000000000 neq= 4 ncore= 52.0000000000000 neq= 2 ncore= 72.0000000000000 neq= 2 ncore= 92.0000000000000 neq= 2 ncore= 112.000000000000 neq= 2 ncore= 132.000000000000 neq= 2 ncore= 152.000000000000 neq= 4 ncore= 192.000000000000 neq= 4 ncore= 232.000000000000 neq= 4 ncore= 272.000000000000 neq= 4 ncore= 312.000000000000 neq= 2 ncore= 332.000000000000 neq= 2 ncore= 352.000000000000 neq= 1 ncore= 362.000000000000 neq= 1 ncore= 372.000000000000 neq= 4 ncore= 412.000000000000 neq= 2 ncore= 432.000000000000 neq= 2 ncore= 452.000000000000 neq= 2 ncore= 472.000000000000 neq= 1 ncore= 482.000000000000 neq= 1 ncore= 492.000000000000 neq= 2 ncore= 512.000000000000 neq= 2 ncore= 532.000000000000 neq= 2 ncore= 552.000000000000 neq= 2 ncore= 572.000000000000 neq= 2 ncore= 592.000000000000 neq= 1 ncore= 602.000000000000 neq= 1 ncore= 612.000000000000 neq= 2 ncore= 632.000000000000 zelec= 256.000000000000 parameters for external electric field: total electronic charge = 888.00000 total nuclear charge = 888.00000 total charge for spin 1= 888.000000 interst. charge = 72.389620 mt charge= 10.023641 2.136740 10.023639 15.702495 mt charge= 15.712441 15.702493 10.023641 10.023636 mt charge= 10.023832 10.023641 15.712400 15.712441 mt charge= 15.702493 15.712399 10.023641 10.023802 mt charge= 10.023832 15.712426 15.712441 15.712399 mt charge= 10.023832 10.023631 15.712402 10.023832 mt charge= 10.023803 15.712402 15.712428 10.023832 mt charge= 10.023813 15.712428 total charge = 888.000000 zc= 888.000000 qfix= 1.000000 iter= 1 p o t e n t i a l g e n e r a t o r multipole moments for atom type= 1 l m original plane wave 0 0 -0.27543E+00 0.00000E+00 0.52757E+00 0.15266E-15 1 0 -0.58708E-04 0.00000E+00 -0.64590E-04 -0.16653E-15 1 1 0.00000E+00 -0.41513E-04 -0.41633E-15 -0.45672E-04 1 -1 0.00000E+00 -0.41513E-04 -0.41633E-15 -0.45672E-04 2 0 -0.24552E-04 0.00000E+00 -0.25419E-04 -0.55945E-16 2 2 0.30070E-04 0.00000E+00 0.31132E-04 0.11124E-15 2 -2 0.30070E-04 0.00000E+00 0.31132E-04 0.11124E-15 2 1 0.00000E+00 -0.89029E-04 0.16046E-15 -0.91066E-04 2 -1 0.00000E+00 -0.89029E-04 0.16046E-15 -0.91066E-04 3 0 0.43571E-04 0.00000E+00 0.44200E-04 0.13600E-14 3 1 0.00000E+00 -0.60899E-04 0.66613E-15 -0.62031E-04 3 -1 0.00000E+00 -0.60899E-04 0.66613E-15 -0.62031E-04 3 3 0.00000E+00 0.82015E-05 0.66613E-15 0.85154E-05 3 -3 0.00000E+00 0.82015E-05 0.66613E-15 0.85154E-05 3 1 0.00000E+00 -0.60899E-04 0.66613E-15 -0.62031E-04 3 -1 0.00000E+00 -0.60899E-04 0.66613E-15 -0.62031E-04 3 2 0.53168E-04 0.00000E+00 0.54255E-04 0.59501E-15 3 -2 0.53168E-04 0.00000E+00 0.54255E-04 0.59501E-15 3 3 0.00000E+00 0.82015E-05 0.66613E-15 0.85154E-05 3 -3 0.00000E+00 0.82015E-05 0.66613E-15 0.85154E-05 4 0 0.80088E-01 0.00000E+00 0.81330E-01 -0.16653E-15 4 2 0.30675E-04 0.00000E+00 0.31045E-04 0.23419E-16 4 -2 0.30675E-04 0.00000E+00 0.31045E-04 0.23419E-16 4 4 0.47839E-01 0.00000E+00 0.48581E-01 0.31225E-16 4 -4 0.47839E-01 0.00000E+00 0.48581E-01 0.31225E-16 4 2 0.30675E-04 0.00000E+00 0.31045E-04 0.23419E-16 4 -2 0.30675E-04 0.00000E+00 0.31045E-04 0.23419E-16 4 4 0.47839E-01 0.00000E+00 0.48581E-01 0.31225E-16 4 -4 0.47839E-01 0.00000E+00 0.48581E-01 0.31225E-16 4 1 0.00000E+00 -0.16462E-04 -0.45970E-16 -0.16475E-04 4 -1 0.00000E+00 -0.16462E-04 -0.45970E-16 -0.16475E-04 4 3 0.00000E+00 0.43555E-04 -0.77195E-16 0.43588E-04 4 -3 0.00000E+00 0.43555E-04 -0.77195E-16 0.43588E-04 5 0 -0.59548E-04 0.00000E+00 -0.59247E-04 -0.20817E-15 5 1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 -1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 -3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 5 -5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 5 1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 -1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 2 -0.19860E-04 0.00000E+00 -0.19546E-04 -0.26368E-15 5 -2 -0.19860E-04 0.00000E+00 -0.19546E-04 -0.26368E-15 5 3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 -3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 5 -5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 5 1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 -1 0.00000E+00 -0.64417E-04 0.11380E-14 -0.64348E-04 5 3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 -3 0.00000E+00 0.14807E-04 -0.13878E-15 0.15349E-04 5 4 -0.53936E-04 0.00000E+00 -0.54358E-04 0.95757E-15 5 -4 -0.53936E-04 0.00000E+00 -0.54358E-04 0.95757E-15 5 5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 5 -5 0.00000E+00 -0.26603E-04 -0.56205E-15 -0.26752E-04 6 0 0.14603E-01 0.00000E+00 0.14700E-01 -0.48572E-16 6 2 0.37453E-05 0.00000E+00 0.36874E-05 0.29490E-16 6 -2 0.37453E-05 0.00000E+00 0.36874E-05 0.29490E-16 6 4 -0.27331E-01 0.00000E+00 -0.27513E-01 0.36429E-16 6 -4 -0.27331E-01 0.00000E+00 -0.27513E-01 0.36429E-16 6 6 0.55552E-05 0.00000E+00 0.54692E-05 0.39899E-16 6 -6 0.55552E-05 0.00000E+00 0.54692E-05 0.39899E-16 6 2 0.37453E-05 0.00000E+00 0.36874E-05 0.29490E-16 6 -2 0.37453E-05 0.00000E+00 0.36874E-05 0.29490E-16 6 4 -0.27331E-01 0.00000E+00 -0.27513E-01 0.36429E-16 6 -4 -0.27331E-01 0.00000E+00 -0.27513E-01 0.36429E-16 6 6 0.55552E-05 0.00000E+00 0.54692E-05 0.39899E-16 6 -6 0.55552E-05 0.00000E+00 0.54692E-05 0.39899E-16 6 1 0.00000E+00 -0.18161E-03 -0.94542E-16 -0.18154E-03 6 -1 0.00000E+00 -0.18161E-03 -0.94542E-16 -0.18154E-03 6 3 0.00000E+00 -0.67407E-04 -0.17000E-15 -0.67070E-04 6 -3 0.00000E+00 -0.67407E-04 -0.17000E-15 -0.67070E-04 6 5 0.00000E+00 -0.55414E-04 0.11362E-15 -0.55755E-04 6 -5 0.00000E+00 -0.55414E-04 0.11362E-15 -0.55755E-04 6 3 0.00000E+00 -0.67407E-04 -0.17000E-15 -0.67070E-04 6 -3 0.00000E+00 -0.67407E-04 -0.17000E-15 -0.67070E-04 6 5 0.00000E+00 -0.55414E-04 0.11362E-15 -0.55755E-04 6 -5 0.00000E+00 -0.55414E-04 0.11362E-15 -0.55755E-04 7 0 0.15028E-03 0.00000E+00 0.15091E-03 0.47184E-15 7 1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 -1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 -3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 -5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 -7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 -1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 2 0.11397E-03 0.00000E+00 0.11432E-03 -0.58287E-15 7 -2 0.11397E-03 0.00000E+00 0.11432E-03 -0.58287E-15 7 3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 -3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 -5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 -7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 -1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 -3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 4 0.69910E-04 0.00000E+00 0.70391E-04 -0.15543E-14 7 -4 0.69910E-04 0.00000E+00 0.70391E-04 -0.15543E-14 7 5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 -5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 -7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 -1 0.00000E+00 -0.16146E-03 0.14988E-14 -0.16201E-03 7 3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 -3 0.00000E+00 -0.61227E-04 -0.77716E-15 -0.61669E-04 7 5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 -5 0.00000E+00 -0.16784E-04 0.23592E-15 -0.16567E-04 7 6 0.31573E-04 0.00000E+00 0.31379E-04 0.13878E-16 7 -6 0.31573E-04 0.00000E+00 0.31379E-04 0.13878E-16 7 7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 7 -7 0.00000E+00 -0.80989E-05 -0.26784E-14 -0.82934E-05 8 0 0.42108E-01 0.00000E+00 0.42170E-01 0.12074E-14 8 2 0.11911E-03 0.00000E+00 0.12003E-03 0.22725E-15 8 -2 0.11911E-03 0.00000E+00 0.12003E-03 0.22725E-15 8 4 0.15834E-01 0.00000E+00 0.15857E-01 0.27148E-15 8 -4 0.15834E-01 0.00000E+00 0.15857E-01 0.27148E-15 8 6 0.16369E-04 0.00000E+00 0.16056E-04 0.26108E-15 8 -6 0.16369E-04 0.00000E+00 0.16056E-04 0.26108E-15 8 8 0.24040E-01 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0.00000E+00 0.14723E-01 0.79364E-16 6 1 -0.53070E-08 0.17220E-08 -0.55666E-08 0.18128E-08 6 -1 0.53070E-08 0.17220E-08 0.55666E-08 0.18128E-08 6 2 0.50081E-07 -0.42464E-04 0.50406E-07 -0.42913E-04 6 -2 0.50081E-07 0.42464E-04 0.50406E-07 0.42913E-04 6 3 0.25436E-08 -0.54647E-09 0.19725E-08 -0.66628E-09 6 -3 -0.25436E-08 -0.54647E-09 -0.19725E-08 -0.66628E-09 6 4 -0.27325E-01 -0.42466E-07 -0.27506E-01 -0.43602E-07 6 -4 -0.27325E-01 0.42466E-07 -0.27506E-01 0.43602E-07 6 5 0.43656E-08 -0.63461E-09 0.40536E-08 -0.74833E-09 6 -5 -0.43656E-08 -0.63461E-09 -0.40536E-08 -0.74833E-09 6 6 -0.51300E-08 -0.19703E-03 -0.65474E-08 -0.19686E-03 6 -6 -0.51300E-08 0.19703E-03 -0.65474E-08 0.19686E-03 6 1 -0.53070E-08 0.17220E-08 -0.55666E-08 0.18128E-08 6 -1 0.53070E-08 0.17220E-08 0.55666E-08 0.18128E-08 6 2 0.50081E-07 -0.42464E-04 0.50406E-07 -0.42913E-04 6 -2 0.50081E-07 0.42464E-04 0.50406E-07 0.42913E-04 6 3 0.25436E-08 -0.54647E-09 0.19725E-08 -0.66628E-09 6 -3 -0.25436E-08 -0.54647E-09 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0.72829E-08 9 -2 -0.17441E-07 -0.56826E-08 -0.18400E-07 -0.72829E-08 9 3 -0.25363E-06 0.31345E-06 0.14723E-05 -0.14235E-05 9 -3 0.25363E-06 0.31345E-06 -0.14723E-05 -0.14235E-05 9 4 0.19678E-07 0.40309E-07 0.20925E-07 0.42157E-07 9 -4 0.19678E-07 -0.40309E-07 0.20925E-07 -0.42157E-07 9 5 -0.27610E-05 -0.56667E-05 -0.43320E-05 -0.72839E-05 9 -5 0.27610E-05 -0.56667E-05 0.43320E-05 -0.72839E-05 9 6 -0.20793E-07 0.28747E-08 -0.20930E-07 0.36392E-08 9 -6 -0.20793E-07 -0.28747E-08 -0.20930E-07 -0.36392E-08 9 7 -0.59732E-04 0.60087E-04 -0.60377E-04 0.60726E-04 9 -7 0.59732E-04 0.60087E-04 0.60377E-04 0.60726E-04 9 8 -0.30013E-08 -0.21679E-07 -0.35122E-08 -0.21635E-07 9 -8 -0.30013E-08 0.21679E-07 -0.35122E-08 0.21635E-07 9 9 0.26556E-04 0.30061E-04 0.30266E-04 0.33794E-04 9 -9 -0.26556E-04 0.30061E-04 -0.30266E-04 0.33794E-04 9 1 0.70531E-05 0.60796E-05 0.78260E-05 0.68307E-05 9 -1 -0.70531E-05 0.60796E-05 -0.78260E-05 0.68307E-05 9 2 -0.17441E-07 0.56826E-08 -0.18400E-07 0.72829E-08 9 -2 -0.17441E-07 -0.56826E-08 -0.18400E-07 -0.72829E-08 9 3 -0.25363E-06 0.31345E-06 0.14723E-05 -0.14235E-05 9 -3 0.25363E-06 0.31345E-06 -0.14723E-05 -0.14235E-05 9 4 0.19678E-07 0.40309E-07 0.20925E-07 0.42157E-07 9 -4 0.19678E-07 -0.40309E-07 0.20925E-07 -0.42157E-07 9 5 -0.27610E-05 -0.56667E-05 -0.43320E-05 -0.72839E-05 9 -5 0.27610E-05 -0.56667E-05 0.43320E-05 -0.72839E-05 9 6 -0.20793E-07 0.28747E-08 -0.20930E-07 0.36392E-08 9 -6 -0.20793E-07 -0.28747E-08 -0.20930E-07 -0.36392E-08 9 7 -0.59732E-04 0.60087E-04 -0.60377E-04 0.60726E-04 9 -7 0.59732E-04 0.60087E-04 0.60377E-04 0.60726E-04 9 8 -0.30013E-08 -0.21679E-07 -0.35122E-08 -0.21635E-07 9 -8 -0.30013E-08 0.21679E-07 -0.35122E-08 0.21635E-07 9 9 0.26556E-04 0.30061E-04 0.30266E-04 0.33794E-04 9 -9 -0.26556E-04 0.30061E-04 -0.30266E-04 0.33794E-04 10 0 0.13227E-01 0.00000E+00 0.14415E-01 0.86780E-15 10 1 0.72741E-08 0.69710E-08 0.72635E-08 0.76133E-08 10 -1 -0.72741E-08 0.69710E-08 -0.72635E-08 0.76133E-08 10 2 0.64135E-07 -0.10063E-04 0.67620E-07 -0.90821E-05 10 -2 0.64135E-07 0.10063E-04 0.67620E-07 0.90821E-05 10 3 0.40410E-07 0.17525E-08 0.39437E-07 0.11317E-08 10 -3 -0.40410E-07 0.17525E-08 -0.39437E-07 0.11317E-08 10 4 -0.13333E-01 -0.17322E-07 -0.14530E-01 -0.16081E-07 10 -4 -0.13333E-01 0.17322E-07 -0.14530E-01 0.16081E-07 10 5 0.59869E-08 -0.22290E-07 0.34686E-08 -0.22301E-07 10 -5 -0.59869E-08 -0.22290E-07 -0.34686E-08 -0.22301E-07 10 6 -0.25072E-07 -0.32119E-04 -0.22948E-07 -0.33163E-04 10 -6 -0.25072E-07 0.32119E-04 -0.22948E-07 0.33163E-04 10 7 0.12711E-07 -0.69806E-08 0.11502E-07 -0.75334E-08 10 -7 -0.12711E-07 -0.69806E-08 -0.11502E-07 -0.75334E-08 10 8 -0.15909E-01 -0.53723E-07 -0.17335E-01 -0.56013E-07 10 -8 -0.15909E-01 0.53723E-07 -0.17335E-01 0.56013E-07 10 9 0.25411E-07 0.90293E-08 0.25251E-07 0.83083E-08 10 -9 -0.25411E-07 0.90293E-08 -0.25251E-07 0.83083E-08 10 10 0.49137E-07 -0.12597E-03 0.47192E-07 -0.11810E-03 10 -10 0.49137E-07 0.12597E-03 0.47192E-07 0.11810E-03 10 1 0.72741E-08 0.69710E-08 0.72635E-08 0.76133E-08 10 -1 -0.72741E-08 0.69710E-08 -0.72635E-08 0.76133E-08 10 2 0.64135E-07 -0.10063E-04 0.67620E-07 -0.90821E-05 10 -2 0.64135E-07 0.10063E-04 0.67620E-07 0.90821E-05 10 3 0.40410E-07 0.17525E-08 0.39437E-07 0.11317E-08 10 -3 -0.40410E-07 0.17525E-08 -0.39437E-07 0.11317E-08 10 4 -0.13333E-01 -0.17322E-07 -0.14530E-01 -0.16081E-07 10 -4 -0.13333E-01 0.17322E-07 -0.14530E-01 0.16081E-07 10 5 0.59869E-08 -0.22290E-07 0.34686E-08 -0.22301E-07 10 -5 -0.59869E-08 -0.22290E-07 -0.34686E-08 -0.22301E-07 10 6 -0.25072E-07 -0.32119E-04 -0.22948E-07 -0.33163E-04 10 -6 -0.25072E-07 0.32119E-04 -0.22948E-07 0.33163E-04 10 7 0.12711E-07 -0.69806E-08 0.11502E-07 -0.75334E-08 10 -7 -0.12711E-07 -0.69806E-08 -0.11502E-07 -0.75334E-08 10 8 -0.15909E-01 -0.53723E-07 -0.17335E-01 -0.56013E-07 10 -8 -0.15909E-01 0.53723E-07 -0.17335E-01 0.56013E-07 10 9 0.25411E-07 0.90293E-08 0.25251E-07 0.83083E-08 10 -9 -0.25411E-07 0.90293E-08 -0.25251E-07 0.83083E-08 10 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-0.20420E-06 -0.72997E-12 8 -5 0.23671E-06 -0.48890E-12 0.20420E-06 -0.73014E-12 8 6 -0.12687E-02 0.29213E-05 -0.70317E-03 0.36923E-05 8 -6 -0.12687E-02 -0.29213E-05 -0.70317E-03 -0.36923E-05 8 8 -0.13566E-02 -0.16579E-05 0.23257E-02 -0.11100E-05 8 -8 -0.13566E-02 0.16579E-05 0.23257E-02 0.11100E-05 8 2 -0.11585E-02 0.23908E-05 -0.67375E-03 0.27297E-05 8 -2 -0.11585E-02 -0.23908E-05 -0.67375E-03 -0.27297E-05 8 4 -0.92777E-03 0.35538E-05 0.14891E-02 0.41824E-05 8 -4 -0.92777E-03 -0.35538E-05 0.14891E-02 -0.41824E-05 8 6 -0.12687E-02 0.29213E-05 -0.70317E-03 0.36923E-05 8 -6 -0.12687E-02 -0.29213E-05 -0.70317E-03 -0.36923E-05 8 7 -0.10434E-06 -0.15163E-11 -0.10308E-06 -0.19033E-11 8 -7 0.10434E-06 -0.15163E-11 0.10308E-06 -0.19053E-11 8 8 -0.13566E-02 -0.16579E-05 0.23257E-02 -0.11100E-05 8 -8 -0.13566E-02 0.16579E-05 0.23257E-02 0.11100E-05 8 1 -0.12387E-05 0.10669E-11 -0.22661E-05 0.13851E-11 8 -1 0.12387E-05 0.10669E-11 0.22661E-05 0.13827E-11 8 3 -0.52940E-05 -0.14598E-11 -0.58840E-05 -0.18719E-11 8 -3 0.52940E-05 -0.14598E-11 0.58840E-05 -0.18681E-11 8 5 -0.23671E-06 -0.48890E-12 -0.20420E-06 -0.72997E-12 8 -5 0.23671E-06 -0.48890E-12 0.20420E-06 -0.73014E-12 8 7 -0.10434E-06 -0.15163E-11 -0.10308E-06 -0.19033E-11 8 -7 0.10434E-06 -0.15163E-11 0.10308E-06 -0.19053E-11 8 3 -0.52940E-05 -0.14598E-11 -0.58840E-05 -0.18719E-11 8 -3 0.52940E-05 -0.14598E-11 0.58840E-05 -0.18681E-11 8 5 -0.23671E-06 -0.48890E-12 -0.20420E-06 -0.72997E-12 8 -5 0.23671E-06 -0.48890E-12 0.20420E-06 -0.73014E-12 8 7 -0.10434E-06 -0.15163E-11 -0.10308E-06 -0.19033E-11 8 -7 0.10434E-06 -0.15163E-11 0.10308E-06 -0.19053E-11 multipole moments for atom type= 5 l m original plane wave 0 0 -0.36321E+00 0.00000E+00 0.15264E+01 0.15613E-16 1 0 -0.65542E-04 0.00000E+00 -0.19882E-04 -0.14433E-14 1 1 -0.46370E-04 -0.46346E-04 -0.14083E-04 -0.14059E-04 1 -1 0.46370E-04 -0.46346E-04 0.14083E-04 -0.14059E-04 1 1 -0.46370E-04 -0.46346E-04 -0.14083E-04 -0.14059E-04 1 -1 0.46370E-04 -0.46346E-04 0.14083E-04 -0.14059E-04 2 0 0.31784E-06 0.00000E+00 -0.12983E-06 0.19516E-16 2 2 -0.38927E-06 -0.80649E-05 0.15901E-06 -0.75740E-05 2 -2 -0.38927E-06 0.80649E-05 0.15901E-06 0.75740E-05 2 1 -0.80649E-05 -0.80672E-05 -0.75740E-05 -0.75765E-05 2 -1 0.80649E-05 -0.80672E-05 0.75740E-05 -0.75765E-05 2 2 -0.38927E-06 -0.80649E-05 0.15901E-06 -0.75740E-05 2 -2 -0.38927E-06 0.80649E-05 0.15901E-06 0.75740E-05 2 1 -0.80649E-05 -0.80672E-05 -0.75740E-05 -0.75765E-05 2 -1 0.80649E-05 -0.80672E-05 0.75740E-05 -0.75765E-05 3 0 0.73663E-04 0.00000E+00 0.67902E-04 -0.77716E-15 3 1 -0.31988E-04 -0.31902E-04 -0.29471E-04 -0.29407E-04 3 -1 0.31988E-04 -0.31902E-04 0.29471E-04 -0.29407E-04 3 3 0.41296E-04 -0.41176E-04 0.38046E-04 -0.37955E-04 3 -3 -0.41296E-04 -0.41176E-04 -0.38046E-04 -0.37955E-04 3 1 -0.31988E-04 -0.31902E-04 -0.29471E-04 -0.29407E-04 3 -1 0.31988E-04 -0.31902E-04 0.29471E-04 -0.29407E-04 3 3 0.41296E-04 -0.41176E-04 0.38046E-04 -0.37955E-04 3 -3 -0.41296E-04 -0.41176E-04 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0.25134E-01 0.29214E-08 0.26239E-01 0.22018E-08 4 2 0.15965E-05 -0.42054E-04 0.13030E-05 -0.40126E-04 4 -2 0.15965E-05 0.42054E-04 0.13030E-05 0.40126E-04 4 4 0.25134E-01 -0.29214E-08 0.26239E-01 -0.22018E-08 4 -4 0.25134E-01 0.29214E-08 0.26239E-01 0.22018E-08 4 2 0.15965E-05 -0.42054E-04 0.13030E-05 -0.40126E-04 4 -2 0.15965E-05 0.42054E-04 0.13030E-05 0.40126E-04 4 3 0.39337E-04 -0.39340E-04 0.37534E-04 -0.37535E-04 4 -3 -0.39337E-04 -0.39340E-04 -0.37534E-04 -0.37535E-04 4 4 0.25134E-01 -0.29214E-08 0.26239E-01 -0.22018E-08 4 -4 0.25134E-01 0.29214E-08 0.26239E-01 0.22018E-08 4 1 0.14871E-04 0.14869E-04 0.14189E-04 0.14187E-04 4 -1 -0.14871E-04 0.14869E-04 -0.14189E-04 0.14187E-04 4 3 0.39337E-04 -0.39340E-04 0.37534E-04 -0.37535E-04 4 -3 -0.39337E-04 -0.39340E-04 -0.37534E-04 -0.37535E-04 5 0 -0.52180E-05 0.00000E+00 -0.47373E-05 -0.45242E-14 5 1 0.10802E-04 0.10817E-04 0.10738E-04 0.10774E-04 5 -1 -0.10802E-04 0.10817E-04 -0.10738E-04 0.10774E-04 5 3 0.19445E-04 -0.19428E-04 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5 -3 -0.19445E-04 -0.19428E-04 -0.18989E-04 -0.18962E-04 5 5 0.17398E-05 0.17570E-05 0.18821E-05 0.19238E-05 5 -5 -0.17398E-05 0.17570E-05 -0.18821E-05 0.19238E-05 5 1 0.10802E-04 0.10817E-04 0.10738E-04 0.10774E-04 5 -1 -0.10802E-04 0.10817E-04 -0.10738E-04 0.10774E-04 5 3 0.19445E-04 -0.19428E-04 0.18989E-04 -0.18962E-04 5 -3 -0.19445E-04 -0.19428E-04 -0.18989E-04 -0.18962E-04 5 4 0.21999E-04 -0.56035E-09 0.21636E-04 -0.34378E-09 5 -4 0.21999E-04 0.56035E-09 0.21636E-04 0.34377E-09 5 5 0.17398E-05 0.17570E-05 0.18821E-05 0.19238E-05 5 -5 -0.17398E-05 0.17570E-05 -0.18821E-05 0.19238E-05 5 2 0.34162E-08 0.32352E-09 0.34916E-08 0.19848E-09 5 -2 0.34162E-08 -0.32352E-09 0.34916E-08 -0.19848E-09 5 4 0.21999E-04 -0.56035E-09 0.21636E-04 -0.34378E-09 5 -4 0.21999E-04 0.56035E-09 0.21636E-04 0.34377E-09 6 0 -0.60060E-03 0.00000E+00 0.46044E-03 -0.27756E-16 6 2 -0.42862E-05 0.10617E-04 -0.42715E-05 0.11213E-04 6 -2 -0.42862E-05 -0.10617E-04 -0.42715E-05 -0.11213E-04 6 4 0.11361E-02 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-0.89369E-05 8 -7 -0.80855E-05 -0.80916E-05 -0.89368E-05 -0.89369E-05 multipole moments for atom type= 6 l m original plane wave 0 0 -0.36602E+00 0.00000E+00 0.15242E+01 -0.52042E-16 1 0 -0.40171E-02 0.00000E+00 -0.13403E-02 0.21649E-14 1 1 0.00000E+00 0.41474E-07 -0.14988E-14 0.26242E-06 1 -1 0.00000E+00 0.41474E-07 -0.14988E-14 0.26242E-06 2 0 -0.73150E-02 0.00000E+00 -0.56475E-02 0.11200E-15 2 2 -0.99844E-06 0.00000E+00 0.78717E-06 0.10408E-15 2 -2 -0.99844E-06 0.00000E+00 0.78717E-06 0.10235E-15 2 1 0.00000E+00 -0.51647E-09 0.69389E-17 0.73370E-10 2 -1 0.00000E+00 -0.51647E-09 0.10408E-16 0.73370E-10 3 0 0.83388E-02 0.00000E+00 0.74420E-02 -0.43299E-14 3 2 0.10775E-06 0.00000E+00 0.11744E-06 -0.26368E-15 3 -2 0.10775E-06 0.00000E+00 0.11744E-06 -0.26368E-15 3 1 0.00000E+00 -0.22373E-06 -0.22760E-14 -0.10134E-06 3 -1 0.00000E+00 -0.22373E-06 -0.22760E-14 -0.10134E-06 3 3 0.00000E+00 -0.33209E-06 -0.20817E-15 -0.16416E-06 3 -3 0.00000E+00 -0.33209E-06 -0.20817E-15 -0.16416E-06 4 0 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0.00000E+00 0.12680E-02 -0.47705E-15 8 -8 -0.31892E-02 0.00000E+00 0.12680E-02 -0.48399E-15 8 1 0.00000E+00 -0.35194E-07 0.16653E-15 -0.40541E-07 8 -1 0.00000E+00 -0.35194E-07 0.17347E-15 -0.40541E-07 8 3 0.00000E+00 -0.19511E-07 0.62450E-16 -0.23144E-07 8 -3 0.00000E+00 -0.19511E-07 0.62450E-16 -0.23144E-07 8 5 0.00000E+00 -0.36280E-07 -0.22204E-15 -0.43847E-07 8 -5 0.00000E+00 -0.36280E-07 -0.21164E-15 -0.43847E-07 8 7 0.00000E+00 -0.39500E-07 -0.19906E-15 -0.49155E-07 8 -7 0.00000E+00 -0.39500E-07 -0.19559E-15 -0.49155E-07 multipole moments for atom type= 7 l m original plane wave 0 0 -0.27543E+00 0.00000E+00 0.52757E+00 -0.25934E-17 1 0 0.58705E-04 0.00000E+00 0.64588E-04 -0.30531E-15 1 1 0.00000E+00 -0.41517E-04 0.00000E+00 -0.45692E-04 1 -1 0.00000E+00 -0.41517E-04 0.00000E+00 -0.45692E-04 2 0 -0.24519E-04 0.00000E+00 -0.25337E-04 0.14919E-15 2 2 0.30065E-04 0.00000E+00 0.31158E-04 0.62450E-16 2 -2 0.30065E-04 0.00000E+00 0.31158E-04 0.62450E-16 2 1 0.00000E+00 0.89029E-04 0.57564E-17 0.91066E-04 2 -1 0.00000E+00 0.89029E-04 0.60908E-17 0.91066E-04 3 0 -0.43586E-04 0.00000E+00 -0.44216E-04 -0.24702E-14 3 2 -0.53171E-04 0.00000E+00 -0.54258E-04 0.60715E-15 3 -2 -0.53171E-04 0.00000E+00 -0.54258E-04 0.60368E-15 3 1 0.00000E+00 -0.60886E-04 0.59674E-15 -0.62018E-04 3 -1 0.00000E+00 -0.60886E-04 0.59674E-15 -0.62018E-04 3 3 0.00000E+00 0.81976E-05 -0.88818E-15 0.85263E-05 3 -3 0.00000E+00 0.81976E-05 -0.88818E-15 0.85263E-05 4 0 0.80089E-01 0.00000E+00 0.81332E-01 -0.86736E-17 4 2 0.29820E-04 0.00000E+00 0.30136E-04 -0.10408E-15 4 -2 0.29820E-04 0.00000E+00 0.30136E-04 -0.10235E-15 4 4 0.47837E-01 0.00000E+00 0.48579E-01 0.44235E-16 4 -4 0.47837E-01 0.00000E+00 0.48579E-01 0.51174E-16 4 1 0.00000E+00 0.16446E-04 -0.18041E-15 0.16458E-04 4 -1 0.00000E+00 0.16446E-04 -0.18735E-15 0.16458E-04 4 3 0.00000E+00 -0.43562E-04 -0.62450E-16 -0.43595E-04 4 -3 0.00000E+00 -0.43562E-04 -0.61583E-16 -0.43595E-04 5 0 0.59539E-04 0.00000E+00 0.59238E-04 -0.12212E-14 5 2 0.19873E-04 0.00000E+00 0.19560E-04 -0.38858E-15 5 -2 0.19873E-04 0.00000E+00 0.19560E-04 -0.38858E-15 5 4 0.53948E-04 0.00000E+00 0.54369E-04 -0.66613E-15 5 -4 0.53948E-04 0.00000E+00 0.54369E-04 -0.66613E-15 5 1 0.00000E+00 -0.64424E-04 -0.20817E-15 -0.64356E-04 5 -1 0.00000E+00 -0.64424E-04 -0.19429E-15 -0.64356E-04 5 3 0.00000E+00 0.14810E-04 0.13878E-15 0.15354E-04 5 -3 0.00000E+00 0.14810E-04 0.11102E-15 0.15354E-04 5 5 0.00000E+00 -0.26566E-04 -0.20123E-15 -0.26715E-04 5 -5 0.00000E+00 -0.26566E-04 -0.20123E-15 -0.26715E-04 6 0 0.14607E-01 0.00000E+00 0.14704E-01 0.17521E-15 6 2 0.46813E-05 0.00000E+00 0.46543E-05 -0.14225E-15 6 -2 0.46813E-05 0.00000E+00 0.46543E-05 -0.13965E-15 6 4 -0.27330E-01 0.00000E+00 -0.27512E-01 0.66787E-16 6 -4 -0.27330E-01 0.00000E+00 -0.27512E-01 0.66136E-16 6 6 0.67825E-05 0.00000E+00 0.67393E-05 0.17954E-15 6 -6 0.67825E-05 0.00000E+00 0.67393E-05 0.17781E-15 6 1 0.00000E+00 0.18160E-03 0.15916E-15 0.18153E-03 6 -1 0.00000E+00 0.18160E-03 0.15743E-15 0.18153E-03 6 3 0.00000E+00 0.67424E-04 -0.73726E-16 0.67088E-04 6 -3 0.00000E+00 0.67424E-04 -0.70256E-16 0.67088E-04 6 5 0.00000E+00 0.55429E-04 -0.23419E-16 0.55770E-04 6 -5 0.00000E+00 0.55429E-04 -0.25153E-16 0.55770E-04 7 0 -0.15030E-03 0.00000E+00 -0.15092E-03 0.10825E-14 7 2 -0.11397E-03 0.00000E+00 -0.11433E-03 0.14155E-14 7 -2 -0.11397E-03 0.00000E+00 -0.11433E-03 0.14155E-14 7 4 -0.69924E-04 0.00000E+00 -0.70405E-04 -0.53429E-15 7 -4 -0.69924E-04 0.00000E+00 -0.70405E-04 -0.50307E-15 7 6 -0.31588E-04 0.00000E+00 -0.31394E-04 -0.12490E-15 7 -6 -0.31588E-04 0.00000E+00 -0.31394E-04 -0.11796E-15 7 1 0.00000E+00 -0.16148E-03 0.86042E-15 -0.16203E-03 7 -1 0.00000E+00 -0.16148E-03 0.83267E-15 -0.16203E-03 7 3 0.00000E+00 -0.61163E-04 -0.69389E-15 -0.61605E-04 7 -3 0.00000E+00 -0.61163E-04 -0.66613E-15 -0.61605E-04 7 5 0.00000E+00 -0.16788E-04 0.81879E-15 -0.16573E-04 7 -5 0.00000E+00 -0.16788E-04 0.92981E-15 -0.16573E-04 7 7 0.00000E+00 -0.81483E-05 -0.24633E-14 -0.83462E-05 7 -7 0.00000E+00 -0.81483E-05 -0.24911E-14 -0.83462E-05 8 0 0.42113E-01 0.00000E+00 0.42175E-01 0.91593E-15 8 2 0.11652E-03 0.00000E+00 0.11739E-03 0.26411E-15 8 -2 0.11652E-03 0.00000E+00 0.11739E-03 0.26368E-15 8 4 0.15833E-01 0.00000E+00 0.15856E-01 0.69389E-17 8 -4 0.15833E-01 0.00000E+00 0.15856E-01 0.86736E-17 8 6 0.14876E-04 0.00000E+00 0.14537E-04 0.15179E-15 8 -6 0.14876E-04 0.00000E+00 0.14537E-04 0.15179E-15 8 8 0.24036E-01 0.00000E+00 0.24071E-01 0.41720E-15 8 -8 0.24036E-01 0.00000E+00 0.24071E-01 0.41460E-15 8 1 0.00000E+00 0.33874E-04 -0.78930E-16 0.33866E-04 8 -1 0.00000E+00 0.33874E-04 -0.91073E-16 0.33866E-04 8 3 0.00000E+00 -0.32947E-04 0.12056E-15 -0.32762E-04 8 -3 0.00000E+00 -0.32947E-04 0.13141E-15 -0.32762E-04 8 5 0.00000E+00 -0.58856E-04 0.11362E-15 -0.59420E-04 8 -5 0.00000E+00 -0.58856E-04 0.11709E-15 -0.59420E-04 8 7 0.00000E+00 -0.14026E-04 0.14745E-15 -0.13569E-04 8 -7 0.00000E+00 -0.14026E-04 0.15266E-15 -0.13569E-04 9 0 -0.63755E-04 0.00000E+00 -0.65933E-04 0.51001E-15 9 2 -0.22462E-04 0.00000E+00 -0.25868E-04 0.50513E-15 9 -2 -0.22462E-04 0.00000E+00 -0.25868E-04 0.53007E-15 9 4 0.24266E-04 0.00000E+00 0.22579E-04 -0.24147E-14 9 -4 0.24266E-04 0.00000E+00 0.22579E-04 -0.24702E-14 9 6 0.36912E-04 0.00000E+00 0.38699E-04 -0.19212E-14 9 -6 0.36912E-04 0.00000E+00 0.38699E-04 -0.19195E-14 9 8 0.98881E-05 0.00000E+00 0.91557E-05 0.31225E-15 9 -8 0.98881E-05 0.00000E+00 0.91557E-05 0.32613E-15 9 1 0.00000E+00 -0.44915E-05 -0.60368E-15 -0.18808E-05 9 -1 0.00000E+00 -0.44915E-05 -0.57593E-15 -0.18808E-05 9 3 0.00000E+00 0.41632E-04 -0.17347E-15 0.43887E-04 9 -3 0.00000E+00 0.41632E-04 -0.18041E-15 0.43887E-04 9 5 0.00000E+00 0.50258E-04 0.23592E-15 0.52519E-04 9 -5 0.00000E+00 0.50258E-04 0.29143E-15 0.52519E-04 9 7 0.00000E+00 0.15518E-04 -0.19429E-14 0.13740E-04 9 -7 0.00000E+00 0.15518E-04 -0.19706E-14 0.13740E-04 9 9 0.00000E+00 0.67395E-05 0.82573E-15 0.61151E-05 9 -9 0.00000E+00 0.67395E-05 0.85348E-15 0.61151E-05 10 0 0.13263E-01 0.00000E+00 0.14452E-01 0.13336E-14 10 2 0.17040E-05 0.00000E+00 0.16538E-05 -0.50827E-15 10 -2 0.17040E-05 0.00000E+00 0.16538E-05 -0.50134E-15 10 4 -0.13356E-01 0.00000E+00 -0.14553E-01 -0.63664E-15 10 -4 -0.13356E-01 0.00000E+00 -0.14553E-01 -0.63838E-15 10 6 -0.27059E-04 0.00000E+00 -0.27984E-04 -0.68001E-15 10 -6 -0.27059E-04 0.00000E+00 -0.27984E-04 -0.68305E-15 10 8 -0.15875E-01 0.00000E+00 -0.17300E-01 -0.73596E-15 10 -8 -0.15875E-01 0.00000E+00 -0.17300E-01 -0.73726E-15 10 10 -0.48247E-05 0.00000E+00 -0.51460E-05 -0.86389E-15 10 -10 -0.48247E-05 0.00000E+00 -0.51460E-05 -0.85869E-15 10 1 0.00000E+00 0.11167E-03 0.58872E-15 0.10561E-03 10 -1 0.00000E+00 0.11167E-03 0.58655E-15 0.10561E-03 10 3 0.00000E+00 0.48394E-04 -0.16437E-15 0.43828E-04 10 -3 0.00000E+00 0.48394E-04 -0.16523E-15 0.43828E-04 10 5 0.00000E+00 0.34529E-04 -0.87604E-16 0.32163E-04 10 -5 0.00000E+00 0.34529E-04 -0.82833E-16 0.32163E-04 10 7 0.00000E+00 0.24751E-04 0.31138E-15 0.25517E-04 10 -7 0.00000E+00 0.24751E-04 0.30054E-15 0.25517E-04 10 9 0.00000E+00 0.19020E-04 0.18995E-15 0.18726E-04 10 -9 0.00000E+00 0.19020E-04 0.18562E-15 0.18726E-04 multipole moments for atom type= 8 l m original plane wave 0 0 -0.27543E+00 0.00000E+00 0.52764E+00 0.33054E-16 1 0 -0.41513E-08 0.00000E+00 -0.26037E-07 -0.77716E-15 1 1 0.00000E+00 -0.18581E-08 0.11102E-14 -0.14015E-08 1 -1 0.00000E+00 -0.18581E-08 0.11102E-14 -0.14015E-08 2 0 -0.37210E-03 0.00000E+00 -0.37631E-03 0.14158E-16 2 2 -0.12625E-07 0.00000E+00 0.17581E-07 -0.26333E-16 2 -2 -0.12625E-07 0.00000E+00 0.17581E-07 -0.26333E-16 2 1 0.00000E+00 0.25519E-11 0.38001E-17 0.25288E-11 2 -1 0.00000E+00 0.25519E-11 0.36805E-17 0.25288E-11 3 0 0.11100E-07 0.00000E+00 -0.32479E-08 0.19429E-15 3 2 -0.12632E-07 0.00000E+00 -0.24164E-08 0.11102E-14 3 -2 -0.12632E-07 0.00000E+00 -0.24164E-08 0.10825E-14 3 1 0.00000E+00 0.13522E-08 -0.62450E-15 0.16180E-08 3 -1 0.00000E+00 0.13522E-08 -0.62450E-15 0.16180E-08 3 3 0.00000E+00 0.35697E-08 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-0.21012E-08 5 -3 0.00000E+00 -0.18920E-08 0.13878E-14 -0.21012E-08 5 5 0.00000E+00 0.21231E-08 -0.11727E-14 0.21143E-08 5 -5 0.00000E+00 0.21231E-08 -0.11588E-14 0.21143E-08 6 0 0.14194E-01 0.00000E+00 0.14289E-01 -0.11173E-16 6 2 -0.94125E-07 0.00000E+00 -0.96219E-07 0.33159E-17 6 -2 -0.94125E-07 0.00000E+00 -0.96219E-07 0.33153E-17 6 4 -0.27321E-01 0.00000E+00 -0.27501E-01 -0.47268E-17 6 -4 -0.27321E-01 0.00000E+00 -0.27501E-01 -0.47272E-17 6 6 -0.30645E-06 0.00000E+00 -0.31299E-06 -0.62815E-17 6 -6 -0.30645E-06 0.00000E+00 -0.31299E-06 -0.62810E-17 6 1 0.00000E+00 0.72506E-11 0.29505E-16 0.72860E-11 6 -1 0.00000E+00 0.72506E-11 0.22552E-16 0.72860E-11 6 3 0.00000E+00 0.27760E-11 -0.16808E-16 0.28054E-11 6 -3 0.00000E+00 0.27760E-11 -0.16353E-16 0.28054E-11 6 5 0.00000E+00 0.21484E-11 -0.67160E-17 0.21404E-11 6 -5 0.00000E+00 0.21484E-11 -0.51844E-17 0.21405E-11 7 0 0.56781E-07 0.00000E+00 0.61502E-07 0.55511E-15 7 2 -0.38232E-07 0.00000E+00 -0.40320E-07 0.24147E-14 7 -2 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-0.41075E-09 -0.91065E-04 -0.42858E-09 2 2 -0.30046E-04 -0.42225E-09 -0.31124E-04 -0.49342E-09 2 -2 -0.30046E-04 0.42225E-09 -0.31124E-04 0.49342E-09 2 1 0.89029E-04 -0.41075E-09 0.91065E-04 -0.42857E-09 2 -1 -0.89029E-04 -0.41075E-09 -0.91065E-04 -0.42858E-09 2 2 -0.30046E-04 -0.42225E-09 -0.31124E-04 -0.49342E-09 2 -2 -0.30046E-04 0.42225E-09 -0.31124E-04 0.49342E-09 3 0 -0.43594E-04 0.00000E+00 -0.44224E-04 -0.18041E-14 3 1 -0.62239E-04 0.11673E-08 -0.63451E-04 0.22716E-08 3 -1 0.62239E-04 0.11673E-08 0.63451E-04 0.22716E-08 3 2 0.53174E-04 0.26204E-10 0.54260E-04 0.39286E-10 3 -2 0.53174E-04 -0.26204E-10 0.54260E-04 -0.39286E-10 3 3 -0.82459E-05 -0.14913E-11 -0.85759E-05 -0.27529E-08 3 -3 0.82459E-05 -0.14913E-11 0.85759E-05 -0.27529E-08 3 1 -0.62239E-04 0.11673E-08 -0.63451E-04 0.22716E-08 3 -1 0.62239E-04 0.11673E-08 0.63451E-04 0.22716E-08 3 2 0.53174E-04 0.26204E-10 0.54260E-04 0.39286E-10 3 -2 0.53174E-04 -0.26204E-10 0.54260E-04 -0.39286E-10 3 3 -0.82459E-05 -0.14913E-11 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0.17328E-14 10 1 0.11167E-03 0.57869E-08 0.10561E-03 0.62694E-08 10 -1 -0.11167E-03 0.57869E-08 -0.10561E-03 0.62694E-08 10 2 -0.18981E-05 0.37685E-07 -0.18401E-05 0.35497E-07 10 -2 -0.18981E-05 -0.37685E-07 -0.18401E-05 -0.35497E-07 10 3 -0.48338E-04 0.95297E-09 -0.43770E-04 0.12494E-09 10 -3 0.48338E-04 0.95297E-09 0.43770E-04 0.12493E-09 10 4 -0.13355E-01 0.77019E-08 -0.14553E-01 0.59825E-08 10 -4 -0.13355E-01 -0.77019E-08 -0.14553E-01 -0.59825E-08 10 5 0.34533E-04 -0.22514E-07 0.32162E-04 -0.22682E-07 10 -5 -0.34533E-04 -0.22514E-07 -0.32162E-04 -0.22682E-07 10 6 0.27130E-04 0.24403E-07 0.28051E-04 0.24697E-07 10 -6 0.27130E-04 -0.24403E-07 0.28051E-04 -0.24697E-07 10 7 -0.24754E-04 -0.73388E-08 -0.25522E-04 -0.76393E-08 10 -7 0.24754E-04 -0.73388E-08 0.25522E-04 -0.76393E-08 10 8 -0.15875E-01 0.14811E-07 -0.17300E-01 0.15783E-07 10 -8 -0.15875E-01 -0.14811E-07 -0.17300E-01 -0.15783E-07 10 9 0.19058E-04 0.91447E-08 0.18763E-04 0.83788E-08 10 -9 -0.19058E-04 0.91447E-08 -0.18763E-04 0.83788E-08 10 10 0.48104E-05 -0.15316E-07 0.51383E-05 -0.15329E-07 10 -10 0.48104E-05 0.15316E-07 0.51383E-05 0.15329E-07 10 1 0.11167E-03 0.57869E-08 0.10561E-03 0.62694E-08 10 -1 -0.11167E-03 0.57869E-08 -0.10561E-03 0.62694E-08 10 2 -0.18981E-05 0.37685E-07 -0.18401E-05 0.35497E-07 10 -2 -0.18981E-05 -0.37685E-07 -0.18401E-05 -0.35497E-07 10 3 -0.48338E-04 0.95297E-09 -0.43770E-04 0.12494E-09 10 -3 0.48338E-04 0.95297E-09 0.43770E-04 0.12493E-09 10 4 -0.13355E-01 0.77019E-08 -0.14553E-01 0.59825E-08 10 -4 -0.13355E-01 -0.77019E-08 -0.14553E-01 -0.59825E-08 10 5 0.34533E-04 -0.22514E-07 0.32162E-04 -0.22682E-07 10 -5 -0.34533E-04 -0.22514E-07 -0.32162E-04 -0.22682E-07 10 6 0.27130E-04 0.24403E-07 0.28051E-04 0.24697E-07 10 -6 0.27130E-04 -0.24403E-07 0.28051E-04 -0.24697E-07 10 7 -0.24754E-04 -0.73388E-08 -0.25522E-04 -0.76393E-08 10 -7 0.24754E-04 -0.73388E-08 0.25522E-04 -0.76393E-08 10 8 -0.15875E-01 0.14811E-07 -0.17300E-01 0.15783E-07 10 -8 -0.15875E-01 -0.14811E-07 -0.17300E-01 -0.15783E-07 10 9 0.19058E-04 0.91447E-08 0.18763E-04 0.83788E-08 10 -9 -0.19058E-04 0.91447E-08 -0.18763E-04 0.83788E-08 10 10 0.48104E-05 -0.15316E-07 0.51383E-05 -0.15329E-07 10 -10 0.48104E-05 0.15316E-07 0.51383E-05 0.15329E-07 multipole moments for atom type= 11 l m original plane wave 0 0 -0.36323E+00 0.00000E+00 0.15264E+01 -0.21841E-16 1 0 -0.12848E-06 0.00000E+00 -0.71493E-06 0.28311E-14 1 1 0.47444E-04 0.11976E-07 0.56938E-05 0.36118E-08 1 -1 -0.47444E-04 0.11976E-07 -0.56938E-05 0.36118E-08 1 1 0.47444E-04 0.11976E-07 0.56938E-05 0.36118E-08 1 -1 -0.47444E-04 0.11976E-07 -0.56938E-05 0.36118E-08 2 0 -0.62615E-05 0.00000E+00 -0.75803E-05 -0.13737E-16 2 1 -0.18891E-06 0.11745E-11 0.23212E-06 0.99487E-12 2 -1 0.18891E-06 0.11745E-11 -0.23212E-06 0.99704E-12 2 2 0.38798E-05 -0.57863E-09 0.13078E-05 -0.98175E-09 2 -2 0.38798E-05 0.57863E-09 0.13078E-05 0.98175E-09 2 1 -0.18891E-06 0.11745E-11 0.23212E-06 0.99487E-12 2 -1 0.18891E-06 0.11745E-11 -0.23212E-06 0.99704E-12 2 2 0.38798E-05 -0.57863E-09 0.13078E-05 -0.98175E-09 2 -2 0.38798E-05 0.57863E-09 0.13078E-05 0.98175E-09 3 0 -0.10353E-05 0.00000E+00 -0.41981E-06 0.24980E-15 3 1 -0.13179E-05 0.57192E-08 -0.12874E-05 0.57750E-08 3 -1 0.13179E-05 0.57192E-08 0.12874E-05 0.57750E-08 3 2 0.52313E-07 0.75424E-12 0.40672E-07 0.71237E-12 3 -2 0.52313E-07 -0.75424E-12 0.40672E-07 -0.71275E-12 3 3 0.66057E-04 0.44308E-08 0.59484E-04 0.42344E-08 3 -3 -0.66057E-04 0.44308E-08 -0.59484E-04 0.42344E-08 3 1 -0.13179E-05 0.57192E-08 -0.12874E-05 0.57750E-08 3 -1 0.13179E-05 0.57192E-08 0.12874E-05 0.57750E-08 3 2 0.52313E-07 0.75424E-12 0.40672E-07 0.71237E-12 3 -2 0.52313E-07 -0.75424E-12 0.40672E-07 -0.71275E-12 3 3 0.66057E-04 0.44308E-08 0.59484E-04 0.42344E-08 3 -3 -0.66057E-04 0.44308E-08 -0.59484E-04 0.42344E-08 4 0 0.41996E-01 0.00000E+00 0.43848E-01 0.24853E-15 4 1 0.30162E-06 -0.12944E-11 0.38955E-06 -0.12714E-11 4 -1 -0.30162E-06 -0.12944E-11 -0.38955E-06 -0.12715E-11 4 2 0.23587E-04 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0.12000E-02 0.70282E-06 8 -8 -0.32424E-02 -0.13092E-05 0.12000E-02 -0.70282E-06 multipole moments for atom type= 13 l m original plane wave 0 0 -0.36602E+00 0.00000E+00 0.15242E+01 0.11796E-15 1 0 0.40171E-02 0.00000E+00 0.13403E-02 0.22204E-14 1 1 0.00000E+00 0.41389E-07 -0.14433E-14 0.26240E-06 1 -1 0.00000E+00 0.41389E-07 -0.14433E-14 0.26240E-06 2 0 -0.73147E-02 0.00000E+00 -0.56478E-02 -0.85300E-16 2 2 -0.69875E-06 0.00000E+00 0.60285E-06 -0.79797E-16 2 -2 -0.69875E-06 0.00000E+00 0.60285E-06 -0.76328E-16 2 1 0.00000E+00 0.51576E-09 0.38164E-16 -0.73856E-10 2 -1 0.00000E+00 0.51576E-09 0.41633E-16 -0.73857E-10 3 0 -0.83388E-02 0.00000E+00 -0.74421E-02 -0.36082E-14 3 2 -0.63496E-07 0.00000E+00 -0.71350E-07 -0.90900E-15 3 -2 -0.63496E-07 0.00000E+00 -0.71350E-07 -0.90900E-15 3 1 0.00000E+00 -0.22385E-06 -0.20678E-14 -0.10153E-06 3 -1 0.00000E+00 -0.22385E-06 -0.20400E-14 -0.10153E-06 3 3 0.00000E+00 -0.33223E-06 0.21511E-14 -0.16440E-06 3 -3 0.00000E+00 -0.33223E-06 0.21511E-14 -0.16440E-06 4 0 0.48970E-01 0.00000E+00 0.49764E-01 0.88471E-16 4 2 -0.85658E-06 0.00000E+00 -0.49004E-06 0.41633E-16 4 -2 -0.85658E-06 0.00000E+00 -0.49004E-06 0.31225E-16 4 4 0.25096E-01 0.00000E+00 0.26201E-01 0.50524E-16 4 -4 0.25096E-01 0.00000E+00 0.26201E-01 0.44452E-16 4 1 0.00000E+00 0.21987E-08 -0.37210E-15 0.61458E-09 4 -1 0.00000E+00 0.21987E-08 -0.37904E-15 0.61458E-09 4 3 0.00000E+00 0.30608E-08 0.13010E-15 0.19139E-08 4 -3 0.00000E+00 0.30608E-08 0.13878E-15 0.19139E-08 5 0 -0.63467E-02 0.00000E+00 -0.51650E-02 0.44131E-14 5 2 0.76466E-07 0.00000E+00 0.48045E-07 -0.35527E-14 5 -2 0.76466E-07 0.00000E+00 0.48045E-07 -0.35527E-14 5 4 0.16143E-03 0.00000E+00 0.15901E-03 -0.87430E-15 5 -4 0.16143E-03 0.00000E+00 0.15901E-03 -0.87430E-15 5 1 0.00000E+00 0.54484E-06 0.41356E-14 0.53215E-06 5 -1 0.00000E+00 0.54484E-06 0.41356E-14 0.53215E-06 5 3 0.00000E+00 0.68147E-06 -0.24425E-14 0.65468E-06 5 -3 0.00000E+00 0.68147E-06 -0.24702E-14 0.65468E-06 5 5 0.00000E+00 0.10302E-05 0.24633E-14 0.95385E-06 5 -5 0.00000E+00 0.10302E-05 0.24633E-14 0.95385E-06 6 0 0.59062E-02 0.00000E+00 0.56061E-02 0.53343E-16 6 2 0.28429E-05 0.00000E+00 0.27760E-05 0.32960E-15 6 -2 0.28429E-05 0.00000E+00 0.27760E-05 0.31919E-15 6 4 0.10003E-02 0.00000E+00 -0.98394E-03 -0.71124E-16 6 -4 0.10003E-02 0.00000E+00 -0.98394E-03 -0.86736E-16 6 6 -0.27783E-05 0.00000E+00 -0.28852E-05 -0.23506E-15 6 -6 -0.27783E-05 0.00000E+00 -0.28852E-05 -0.23592E-15 6 1 0.00000E+00 -0.22701E-07 -0.17391E-15 -0.22705E-07 6 -1 0.00000E+00 -0.22701E-07 -0.18171E-15 -0.22705E-07 6 3 0.00000E+00 -0.20769E-07 0.14225E-15 -0.20496E-07 6 -3 0.00000E+00 -0.20769E-07 0.14225E-15 -0.20496E-07 6 5 0.00000E+00 -0.16987E-07 -0.14051E-15 -0.16651E-07 6 -5 0.00000E+00 -0.16987E-07 -0.13704E-15 -0.16651E-07 7 0 -0.67367E-02 0.00000E+00 -0.50278E-02 -0.90206E-15 7 2 0.11023E-05 0.00000E+00 0.11343E-05 -0.39829E-14 7 -2 0.11023E-05 0.00000E+00 0.11343E-05 -0.39552E-14 7 4 0.22227E-04 0.00000E+00 0.26387E-04 0.69389E-15 7 -4 0.22227E-04 0.00000E+00 0.26387E-04 0.63838E-15 7 6 0.67484E-07 0.00000E+00 0.66946E-07 0.29430E-14 7 -6 0.67484E-07 0.00000E+00 0.66946E-07 0.29152E-14 7 1 0.00000E+00 -0.86742E-06 -0.22760E-14 -0.86796E-06 7 -1 0.00000E+00 -0.86742E-06 -0.22482E-14 -0.86796E-06 7 3 0.00000E+00 -0.11995E-05 -0.22968E-14 -0.12043E-05 7 -3 0.00000E+00 -0.11995E-05 -0.22482E-14 -0.12043E-05 7 5 0.00000E+00 -0.18874E-05 0.61062E-15 -0.18964E-05 7 -5 0.00000E+00 -0.18874E-05 0.66613E-15 -0.18964E-05 7 7 0.00000E+00 -0.31744E-05 0.30705E-14 -0.31868E-05 7 -7 0.00000E+00 -0.31744E-05 0.30861E-14 -0.31868E-05 8 0 -0.14671E-02 0.00000E+00 0.45652E-02 -0.84308E-15 8 2 -0.54009E-05 0.00000E+00 -0.52210E-05 0.18301E-15 8 -2 -0.54009E-05 0.00000E+00 -0.52210E-05 0.17434E-15 8 4 -0.20173E-02 0.00000E+00 0.90868E-03 -0.42154E-15 8 -4 -0.20173E-02 0.00000E+00 0.90868E-03 -0.40246E-15 8 6 0.84140E-07 0.00000E+00 -0.10999E-05 -0.55511E-16 8 -6 0.84140E-07 0.00000E+00 -0.10999E-05 -0.62450E-16 8 8 -0.32174E-02 0.00000E+00 0.12389E-02 0.36082E-15 8 -8 -0.32174E-02 0.00000E+00 0.12389E-02 0.35909E-15 8 1 0.00000E+00 0.35195E-07 0.21164E-15 0.40542E-07 8 -1 0.00000E+00 0.35195E-07 0.19429E-15 0.40542E-07 8 3 0.00000E+00 0.19512E-07 0.17347E-15 0.23146E-07 8 -3 0.00000E+00 0.19512E-07 0.18735E-15 0.23146E-07 8 5 0.00000E+00 0.36282E-07 0.16653E-15 0.43849E-07 8 -5 0.00000E+00 0.36282E-07 0.15266E-15 0.43849E-07 8 7 0.00000E+00 0.39502E-07 -0.83700E-16 0.49157E-07 8 -7 0.00000E+00 0.39502E-07 -0.10712E-15 0.49157E-07 multipole moments for atom type= 14 l m original plane wave 0 0 -0.36323E+00 0.00000E+00 0.15264E+01 -0.44127E-16 1 0 -0.59094E-07 0.00000E+00 -0.36316E-06 0.40246E-14 1 1 0.00000E+00 0.47543E-04 -0.15543E-14 0.57232E-05 1 -1 0.00000E+00 0.47543E-04 -0.15543E-14 0.57232E-05 2 0 -0.56991E-05 0.00000E+00 -0.82783E-05 0.27756E-16 2 2 -0.45996E-05 0.00000E+00 -0.67815E-06 0.10322E-15 2 -2 -0.45996E-05 0.00000E+00 -0.67815E-06 0.10495E-15 2 1 0.00000E+00 -0.63854E-10 -0.25153E-16 -0.26474E-10 2 -1 0.00000E+00 -0.63854E-10 -0.26021E-16 -0.26474E-10 3 0 -0.55181E-06 0.00000E+00 -0.25778E-06 -0.38858E-15 3 2 0.25344E-07 0.00000E+00 0.19584E-07 -0.39638E-15 3 -2 0.25344E-07 0.00000E+00 0.19584E-07 -0.39552E-15 3 1 0.00000E+00 -0.13165E-05 0.39552E-15 -0.15690E-05 3 -1 0.00000E+00 -0.13165E-05 0.39552E-15 -0.15690E-05 3 3 0.00000E+00 -0.66900E-04 -0.16931E-14 -0.61120E-04 3 -3 0.00000E+00 -0.66900E-04 -0.17486E-14 -0.61120E-04 4 0 0.41999E-01 0.00000E+00 0.43850E-01 0.34348E-15 4 2 -0.24383E-04 0.00000E+00 -0.24530E-04 0.15613E-15 4 -2 -0.24383E-04 0.00000E+00 -0.24530E-04 0.15873E-15 4 4 0.25141E-01 0.00000E+00 0.26247E-01 -0.34911E-16 4 -4 0.25141E-01 0.00000E+00 0.26247E-01 -0.36646E-16 4 1 0.00000E+00 0.38696E-08 0.95410E-16 0.44580E-08 4 -1 0.00000E+00 0.38696E-08 0.93675E-16 0.44580E-08 4 3 0.00000E+00 0.57374E-09 -0.22204E-15 0.81147E-09 4 -3 0.00000E+00 0.57374E-09 -0.21511E-15 0.81147E-09 5 0 -0.18841E-05 0.00000E+00 -0.17812E-05 0.32196E-14 5 2 0.13724E-06 0.00000E+00 0.10187E-06 -0.27200E-14 5 -2 0.13724E-06 0.00000E+00 0.10187E-06 -0.27200E-14 5 4 0.26748E-07 0.00000E+00 0.27894E-07 0.39552E-14 5 -4 0.26748E-07 0.00000E+00 0.27894E-07 0.39552E-14 5 1 0.00000E+00 -0.48317E-05 -0.13323E-14 -0.45826E-05 5 -1 0.00000E+00 -0.48317E-05 -0.13878E-14 -0.45826E-05 5 3 0.00000E+00 -0.19450E-04 -0.23870E-14 -0.20364E-04 5 -3 0.00000E+00 -0.19450E-04 -0.23870E-14 -0.20364E-04 5 5 0.00000E+00 0.99101E-05 0.38164E-14 0.90491E-05 5 -5 0.00000E+00 0.99101E-05 0.38164E-14 0.90491E-05 6 0 -0.59029E-03 0.00000E+00 0.47280E-03 -0.16306E-15 6 2 0.63356E-05 0.00000E+00 0.71905E-05 -0.15179E-16 6 -2 0.63356E-05 0.00000E+00 0.71905E-05 -0.10408E-16 6 4 0.11228E-02 0.00000E+00 -0.86313E-03 -0.20123E-15 6 -4 0.11228E-02 0.00000E+00 -0.86313E-03 -0.19082E-15 6 6 -0.65613E-05 0.00000E+00 -0.61182E-05 -0.56379E-16 6 -6 -0.65613E-05 0.00000E+00 -0.61182E-05 -0.66787E-16 6 1 0.00000E+00 -0.40796E-09 0.14225E-15 -0.43987E-09 6 -1 0.00000E+00 -0.40796E-09 0.13878E-15 -0.43987E-09 6 3 0.00000E+00 0.62269E-09 0.25500E-15 0.68000E-09 6 -3 0.00000E+00 0.62269E-09 0.25761E-15 0.68000E-09 6 5 0.00000E+00 0.69702E-09 -0.11796E-15 0.73202E-09 6 -5 0.00000E+00 0.69702E-09 -0.11276E-15 0.73202E-09 7 0 -0.53865E-05 0.00000E+00 -0.54077E-05 -0.36533E-14 7 2 0.10766E-05 0.00000E+00 0.10823E-05 -0.44131E-14 7 -2 0.10766E-05 0.00000E+00 0.10823E-05 -0.44131E-14 7 4 0.18525E-06 0.00000E+00 0.18873E-06 -0.11102E-15 7 -4 0.18525E-06 0.00000E+00 0.18873E-06 -0.13878E-15 7 6 -0.11478E-07 0.00000E+00 -0.10780E-07 0.12984E-14 7 -6 -0.11478E-07 0.00000E+00 -0.10780E-07 0.12967E-14 7 1 0.00000E+00 0.92793E-05 -0.20400E-14 0.10312E-04 7 -1 0.00000E+00 0.92793E-05 -0.19568E-14 0.10312E-04 7 3 0.00000E+00 -0.29064E-05 -0.13392E-14 -0.22300E-05 7 -3 0.00000E+00 -0.29064E-05 -0.13600E-14 -0.22300E-05 7 5 0.00000E+00 0.50668E-07 -0.28449E-14 0.51360E-06 7 -5 0.00000E+00 0.50668E-07 -0.28172E-14 0.51360E-06 7 7 0.00000E+00 -0.12189E-05 -0.89598E-15 -0.82562E-06 7 -7 0.00000E+00 -0.12189E-05 -0.89772E-15 -0.82562E-06 8 0 -0.56553E-02 0.00000E+00 0.20956E-02 -0.50307E-15 8 2 -0.38260E-05 0.00000E+00 -0.37982E-05 -0.47011E-15 8 -2 -0.38260E-05 0.00000E+00 -0.37982E-05 -0.47705E-15 8 4 -0.21132E-02 0.00000E+00 0.80370E-03 -0.38858E-15 8 -4 -0.21132E-02 0.00000E+00 0.80370E-03 -0.39552E-15 8 6 -0.63880E-06 0.00000E+00 -0.19263E-05 0.17694E-15 8 -6 -0.63880E-06 0.00000E+00 -0.19263E-05 0.18041E-15 8 8 -0.32505E-02 0.00000E+00 0.11924E-02 -0.39205E-15 8 -8 -0.32505E-02 0.00000E+00 0.11924E-02 -0.40246E-15 8 1 0.00000E+00 -0.14554E-10 -0.19082E-16 -0.71227E-09 8 -1 0.00000E+00 -0.14554E-10 -0.12143E-16 -0.71227E-09 8 3 0.00000E+00 0.99772E-08 0.55511E-16 0.11144E-07 8 -3 0.00000E+00 0.99772E-08 0.48572E-16 0.11144E-07 8 5 0.00000E+00 -0.32101E-08 -0.73726E-16 -0.41013E-08 8 -5 0.00000E+00 -0.32101E-08 -0.82399E-16 -0.41013E-08 8 7 0.00000E+00 -0.83274E-08 -0.30791E-16 -0.98563E-08 8 -7 0.00000E+00 -0.83274E-08 -0.23419E-16 -0.98563E-08 multipole moments for atom type= 15 l m original plane wave 0 0 -0.27543E+00 0.00000E+00 0.52757E+00 -0.33307E-15 1 0 0.58712E-04 0.00000E+00 0.64615E-04 -0.83267E-16 1 1 0.00000E+00 0.41515E-04 0.80491E-15 0.45690E-04 1 -1 0.00000E+00 0.41515E-04 0.80491E-15 0.45690E-04 2 0 -0.24529E-04 0.00000E+00 -0.25410E-04 0.30575E-16 2 2 0.30042E-04 0.00000E+00 0.31121E-04 -0.50307E-16 2 -2 0.30042E-04 0.00000E+00 0.31121E-04 -0.54427E-16 2 1 0.00000E+00 -0.89029E-04 -0.11970E-15 -0.91066E-04 2 -1 0.00000E+00 -0.89029E-04 -0.12317E-15 -0.91066E-04 3 0 -0.43578E-04 0.00000E+00 -0.44192E-04 0.11657E-14 3 1 0.00000E+00 0.60894E-04 0.49960E-15 0.62028E-04 3 -1 0.00000E+00 0.60894E-04 0.51348E-15 0.62028E-04 3 3 0.00000E+00 -0.81912E-05 0.73552E-15 -0.85196E-05 3 -3 0.00000E+00 -0.81912E-05 0.73552E-15 -0.85196E-05 3 1 0.00000E+00 0.60894E-04 0.49960E-15 0.62028E-04 3 -1 0.00000E+00 0.60894E-04 0.51348E-15 0.62028E-04 3 2 -0.53157E-04 0.00000E+00 -0.54254E-04 0.95410E-17 3 -2 -0.53157E-04 0.00000E+00 -0.54254E-04 -0.17347E-17 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-0.21163E-07 0.41931E-07 9 -4 -0.19941E-07 -0.40077E-07 -0.21163E-07 -0.41931E-07 9 5 0.16709E-05 0.12655E-05 0.27394E-05 0.24361E-06 9 -5 -0.16709E-05 0.12655E-05 -0.27394E-05 0.24361E-06 9 6 0.20472E-07 0.27348E-08 0.20625E-07 0.35062E-08 9 -6 0.20472E-07 -0.27348E-08 0.20625E-07 -0.35062E-08 9 7 0.30222E-06 -0.13007E-06 0.26110E-06 -0.16545E-06 9 -7 -0.30222E-06 -0.13007E-06 -0.26110E-06 -0.16545E-06 9 8 0.30617E-08 -0.21377E-07 0.35751E-08 -0.21345E-07 9 -8 0.30617E-08 0.21377E-07 0.35751E-08 0.21345E-07 9 9 -0.33079E-05 -0.13872E-07 -0.32560E-05 -0.89066E-07 9 -9 0.33079E-05 -0.13872E-07 0.32560E-05 -0.89066E-07 9 1 -0.18959E-06 0.12413E-05 0.70939E-06 0.36206E-06 9 -1 0.18959E-06 0.12413E-05 -0.70939E-06 0.36206E-06 9 2 0.17395E-07 0.55167E-08 0.18376E-07 0.71211E-08 9 -2 0.17395E-07 -0.55167E-08 0.18376E-07 -0.71211E-08 9 3 0.12498E-05 0.11574E-05 0.11889E-05 0.11082E-05 9 -3 -0.12498E-05 0.11574E-05 -0.11889E-05 0.11082E-05 9 4 -0.19941E-07 0.40077E-07 -0.21163E-07 0.41931E-07 9 -4 -0.19941E-07 -0.40077E-07 -0.21163E-07 -0.41931E-07 9 5 0.16709E-05 0.12655E-05 0.27394E-05 0.24361E-06 9 -5 -0.16709E-05 0.12655E-05 -0.27394E-05 0.24361E-06 9 6 0.20472E-07 0.27348E-08 0.20625E-07 0.35062E-08 9 -6 0.20472E-07 -0.27348E-08 0.20625E-07 -0.35062E-08 9 7 0.30222E-06 -0.13007E-06 0.26110E-06 -0.16545E-06 9 -7 -0.30222E-06 -0.13007E-06 -0.26110E-06 -0.16545E-06 9 8 0.30617E-08 -0.21377E-07 0.35751E-08 -0.21345E-07 9 -8 0.30617E-08 0.21377E-07 0.35751E-08 0.21345E-07 9 9 -0.33079E-05 -0.13872E-07 -0.32560E-05 -0.89066E-07 9 -9 0.33079E-05 -0.13872E-07 0.32560E-05 -0.89066E-07 10 0 0.13231E-01 0.00000E+00 0.14420E-01 0.83505E-15 10 1 -0.72194E-08 0.63072E-08 -0.71943E-08 0.69184E-08 10 -1 0.72194E-08 0.63072E-08 0.71943E-08 0.69184E-08 10 2 -0.99114E-09 -0.11322E-05 0.34736E-08 -0.10272E-05 10 -2 -0.99114E-09 0.11322E-05 0.34736E-08 0.10272E-05 10 3 -0.40420E-07 0.17157E-08 -0.39443E-07 0.10623E-08 10 -3 0.40420E-07 0.17157E-08 0.39443E-07 0.10623E-08 10 4 -0.13324E-01 0.74168E-08 -0.14521E-01 0.56265E-08 10 -4 -0.13324E-01 -0.74168E-08 -0.14521E-01 -0.56265E-08 10 5 -0.64835E-08 -0.21902E-07 -0.39336E-08 -0.21966E-07 10 -5 0.64835E-08 -0.21902E-07 0.39336E-08 -0.21966E-07 10 6 -0.72063E-07 0.40459E-06 -0.74332E-07 0.52729E-06 10 -6 -0.72063E-07 -0.40459E-06 -0.74332E-07 -0.52729E-06 10 7 -0.13477E-07 -0.63099E-08 -0.12249E-07 -0.68969E-08 10 -7 0.13477E-07 -0.63099E-08 0.12249E-07 -0.68969E-08 10 8 -0.15859E-01 0.15069E-07 -0.17286E-01 0.16028E-07 10 -8 -0.15859E-01 -0.15069E-07 -0.17286E-01 -0.16028E-07 10 9 -0.25026E-07 0.91526E-08 -0.24902E-07 0.84415E-08 10 -9 0.25026E-07 0.91526E-08 0.24902E-07 0.84415E-08 10 10 0.13293E-07 0.83918E-06 0.13655E-07 0.70463E-06 10 -10 0.13293E-07 -0.83918E-06 0.13655E-07 -0.70463E-06 10 1 -0.72194E-08 0.63072E-08 -0.71943E-08 0.69184E-08 10 -1 0.72194E-08 0.63072E-08 0.71943E-08 0.69184E-08 10 2 -0.99114E-09 -0.11322E-05 0.34736E-08 -0.10272E-05 10 -2 -0.99114E-09 0.11322E-05 0.34736E-08 0.10272E-05 10 3 -0.40420E-07 0.17157E-08 -0.39443E-07 0.10623E-08 10 -3 0.40420E-07 0.17157E-08 0.39443E-07 0.10623E-08 10 4 -0.13324E-01 0.74168E-08 -0.14521E-01 0.56265E-08 10 -4 -0.13324E-01 -0.74168E-08 -0.14521E-01 -0.56265E-08 10 5 -0.64835E-08 -0.21902E-07 -0.39336E-08 -0.21966E-07 10 -5 0.64835E-08 -0.21902E-07 0.39336E-08 -0.21966E-07 10 6 -0.72063E-07 0.40459E-06 -0.74332E-07 0.52729E-06 10 -6 -0.72063E-07 -0.40459E-06 -0.74332E-07 -0.52729E-06 10 7 -0.13477E-07 -0.63099E-08 -0.12249E-07 -0.68969E-08 10 -7 0.13477E-07 -0.63099E-08 0.12249E-07 -0.68969E-08 10 8 -0.15859E-01 0.15069E-07 -0.17286E-01 0.16028E-07 10 -8 -0.15859E-01 -0.15069E-07 -0.17286E-01 -0.16028E-07 10 9 -0.25026E-07 0.91526E-08 -0.24902E-07 0.84415E-08 10 -9 0.25026E-07 0.91526E-08 0.24902E-07 0.84415E-08 10 10 0.13293E-07 0.83918E-06 0.13655E-07 0.70463E-06 10 -10 0.13293E-07 -0.83918E-06 0.13655E-07 -0.70463E-06 multipole moments for atom type= 18 l m original plane wave 0 0 -0.36322E+00 0.00000E+00 0.15264E+01 -0.17967E-16 1 0 -0.16913E-07 0.00000E+00 -0.50330E-08 0.19984E-14 1 1 0.14167E-04 -0.11959E-07 0.43162E-05 -0.35589E-08 1 -1 -0.14167E-04 -0.11959E-07 -0.43162E-05 -0.35589E-08 1 1 0.14167E-04 -0.11959E-07 0.43162E-05 -0.35589E-08 1 -1 -0.14167E-04 -0.11959E-07 -0.43162E-05 -0.35589E-08 2 0 -0.22594E-05 0.00000E+00 -0.22520E-05 -0.53223E-17 2 2 0.27672E-05 0.57485E-09 0.27581E-05 0.96990E-09 2 -2 0.27672E-05 -0.57485E-09 0.27581E-05 -0.96990E-09 2 1 0.57485E-09 -0.11750E-11 0.96990E-09 -0.97855E-12 2 -1 -0.57485E-09 -0.11750E-11 -0.96990E-09 -0.98022E-12 2 2 0.27672E-05 0.57485E-09 0.27581E-05 0.96990E-09 2 -2 0.27672E-05 -0.57485E-09 0.27581E-05 -0.96990E-09 2 1 0.57485E-09 -0.11750E-11 0.96990E-09 -0.97855E-12 2 -1 -0.57485E-09 -0.11750E-11 -0.96990E-09 -0.98022E-12 3 0 0.99100E-08 0.00000E+00 0.97501E-08 -0.25535E-14 3 1 0.20504E-05 -0.56533E-08 0.24548E-05 -0.57384E-08 3 -1 -0.20504E-05 -0.56533E-08 -0.24548E-05 -0.57384E-08 3 3 -0.26471E-05 -0.44848E-08 -0.31691E-05 -0.42758E-08 3 -3 0.26471E-05 -0.44848E-08 0.31691E-05 -0.42758E-08 3 1 0.20504E-05 -0.56533E-08 0.24548E-05 -0.57384E-08 3 -1 -0.20504E-05 -0.56533E-08 -0.24548E-05 -0.57384E-08 3 3 -0.26471E-05 -0.44848E-08 -0.31691E-05 -0.42758E-08 3 -3 0.26471E-05 -0.44848E-08 0.31691E-05 -0.42758E-08 3 1 0.20504E-05 -0.56533E-08 0.24548E-05 -0.57384E-08 3 -1 -0.20504E-05 -0.56533E-08 -0.24548E-05 -0.57384E-08 3 2 0.17229E-08 -0.73141E-12 0.19182E-08 -0.67839E-12 3 -2 0.17229E-08 0.73141E-12 0.19182E-08 0.67983E-12 3 3 -0.26471E-05 -0.44848E-08 -0.31691E-05 -0.42758E-08 3 -3 0.26471E-05 -0.44848E-08 0.31691E-05 -0.42758E-08 3 2 0.17229E-08 -0.73141E-12 0.19182E-08 -0.67839E-12 3 -2 0.17229E-08 0.73141E-12 0.19182E-08 0.67983E-12 4 0 0.42036E-01 0.00000E+00 0.43887E-01 0.25806E-15 4 2 0.10877E-04 -0.35276E-09 0.97129E-05 -0.94130E-09 4 -2 0.10877E-04 0.35276E-09 0.97129E-05 0.94130E-09 4 4 0.25113E-01 -0.18602E-08 0.26220E-01 -0.17906E-08 4 -4 0.25113E-01 0.18602E-08 0.26220E-01 0.17906E-08 4 1 0.18648E-08 0.12275E-11 0.20077E-08 0.12114E-11 4 -1 -0.18648E-08 0.12275E-11 -0.20077E-08 0.12110E-11 4 2 0.10877E-04 -0.35276E-09 0.97129E-05 -0.94130E-09 4 -2 0.10877E-04 0.35276E-09 0.97129E-05 0.94130E-09 4 4 0.25113E-01 -0.18602E-08 0.26220E-01 -0.17906E-08 4 -4 0.25113E-01 0.18602E-08 0.26220E-01 0.17906E-08 4 2 0.10877E-04 -0.35276E-09 0.97129E-05 -0.94130E-09 4 -2 0.10877E-04 0.35276E-09 0.97129E-05 0.94130E-09 4 4 0.25113E-01 -0.18602E-08 0.26220E-01 -0.17906E-08 4 -4 0.25113E-01 0.18602E-08 0.26220E-01 0.17906E-08 4 2 0.10877E-04 -0.35276E-09 0.97129E-05 -0.94130E-09 4 -2 0.10877E-04 0.35276E-09 0.97129E-05 0.94130E-09 4 3 -0.32770E-09 -0.32477E-11 0.24744E-09 -0.32029E-11 4 -3 0.32770E-09 -0.32477E-11 -0.24744E-09 -0.32047E-11 4 4 0.25113E-01 -0.18602E-08 0.26220E-01 -0.17906E-08 4 -4 0.25113E-01 0.18602E-08 0.26220E-01 0.17906E-08 4 1 0.18648E-08 0.12275E-11 0.20077E-08 0.12114E-11 4 -1 -0.18648E-08 0.12275E-11 -0.20077E-08 0.12110E-11 4 3 -0.32770E-09 -0.32477E-11 0.24744E-09 -0.32029E-11 4 -3 0.32770E-09 -0.32477E-11 -0.24744E-09 -0.32047E-11 5 0 -0.16538E-08 0.00000E+00 -0.65324E-09 0.47184E-15 5 1 0.10406E-05 -0.12918E-08 0.46352E-06 -0.70194E-09 5 -1 -0.10406E-05 -0.12918E-08 -0.46352E-06 -0.70194E-09 5 3 0.76266E-05 0.80082E-09 0.72531E-05 0.12681E-08 5 -3 -0.76266E-05 0.80082E-09 -0.72531E-05 0.12681E-08 5 5 -0.24054E-05 -0.13724E-08 -0.27959E-05 -0.11192E-08 5 -5 0.24054E-05 -0.13724E-08 0.27959E-05 -0.11192E-08 5 1 0.10406E-05 -0.12918E-08 0.46352E-06 -0.70194E-09 5 -1 -0.10406E-05 -0.12918E-08 -0.46352E-06 -0.70194E-09 5 3 0.76266E-05 0.80082E-09 0.72531E-05 0.12681E-08 5 -3 -0.76266E-05 0.80082E-09 -0.72531E-05 0.12681E-08 5 5 -0.24054E-05 -0.13724E-08 -0.27959E-05 -0.11192E-08 5 -5 0.24054E-05 -0.13724E-08 0.27959E-05 -0.11192E-08 5 1 0.10406E-05 -0.12918E-08 0.46352E-06 -0.70194E-09 5 -1 -0.10406E-05 -0.12918E-08 -0.46352E-06 -0.70194E-09 5 2 0.33038E-09 -0.55144E-14 0.69025E-09 -0.69389E-15 5 -2 0.33038E-09 0.55144E-14 0.69025E-09 0.87430E-14 5 3 0.76266E-05 0.80082E-09 0.72531E-05 0.12681E-08 5 -3 -0.76266E-05 0.80082E-09 -0.72531E-05 0.12681E-08 5 5 -0.24054E-05 -0.13724E-08 -0.27959E-05 -0.11192E-08 5 -5 0.24054E-05 -0.13724E-08 0.27959E-05 -0.11192E-08 5 3 0.76266E-05 0.80082E-09 0.72531E-05 0.12681E-08 5 -3 -0.76266E-05 0.80082E-09 -0.72531E-05 0.12681E-08 5 5 -0.24054E-05 -0.13724E-08 -0.27959E-05 -0.11192E-08 5 -5 0.24054E-05 -0.13724E-08 0.27959E-05 -0.11192E-08 5 1 0.10406E-05 -0.12918E-08 0.46352E-06 -0.70194E-09 5 -1 -0.10406E-05 -0.12918E-08 -0.46352E-06 -0.70194E-09 5 3 0.76266E-05 0.80082E-09 0.72531E-05 0.12681E-08 5 -3 -0.76266E-05 0.80082E-09 -0.72531E-05 0.12681E-08 5 4 -0.16482E-08 0.95512E-14 -0.16321E-08 0.60230E-14 5 -4 -0.16482E-08 -0.95512E-14 -0.16321E-08 -0.10464E-13 5 5 -0.24054E-05 -0.13724E-08 -0.27959E-05 -0.11192E-08 5 -5 0.24054E-05 -0.13724E-08 0.27959E-05 -0.11192E-08 5 2 0.33038E-09 -0.55144E-14 0.69025E-09 -0.69389E-15 5 -2 0.33038E-09 0.55144E-14 0.69025E-09 0.87430E-14 5 4 -0.16482E-08 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0.98948E-12 0.26323E-08 0.90160E-12 8 -3 -0.29120E-08 0.98948E-12 -0.26323E-08 0.89621E-12 8 5 -0.19412E-08 0.82436E-12 -0.26479E-08 0.68334E-12 8 -5 0.19412E-08 0.82436E-12 0.26479E-08 0.68474E-12 8 7 -0.10445E-08 0.81943E-12 0.56886E-08 0.76361E-12 8 -7 0.10445E-08 0.81943E-12 -0.56886E-08 0.76480E-12 multipole moments for atom type= 19 l m original plane wave 0 0 -0.36321E+00 0.00000E+00 0.15264E+01 -0.17000E-15 1 0 0.65612E-04 0.00000E+00 0.20603E-04 0.22760E-14 1 1 -0.46433E-04 0.46395E-04 -0.14262E-04 0.14569E-04 1 -1 0.46433E-04 0.46395E-04 0.14262E-04 0.14569E-04 1 1 -0.46433E-04 0.46395E-04 -0.14262E-04 0.14569E-04 1 -1 0.46433E-04 0.46395E-04 0.14262E-04 0.14569E-04 2 0 0.20233E-06 0.00000E+00 -0.65898E-07 0.52042E-16 2 2 -0.24780E-06 0.82548E-05 0.80708E-07 0.73430E-05 2 -2 -0.24780E-06 -0.82548E-05 0.80708E-07 -0.73430E-05 2 1 0.82548E-05 -0.80664E-05 0.73430E-05 -0.75765E-05 2 -1 -0.82548E-05 -0.80664E-05 -0.73430E-05 -0.75765E-05 2 2 -0.24780E-06 0.82548E-05 0.80708E-07 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0.92520E-05 -0.12396E-04 0.96760E-05 8 -1 0.10882E-04 0.92520E-05 0.12396E-04 0.96760E-05 8 3 -0.15928E-04 -0.10671E-04 -0.17180E-04 -0.11346E-04 8 -3 0.15928E-04 -0.10671E-04 0.17180E-04 -0.11346E-04 8 5 0.10396E-04 -0.10647E-04 0.10317E-04 -0.10536E-04 8 -5 -0.10396E-04 -0.10647E-04 -0.10317E-04 -0.10536E-04 8 7 -0.81859E-05 -0.80944E-05 -0.90262E-05 -0.89377E-05 8 -7 0.81859E-05 -0.80944E-05 0.90262E-05 -0.89377E-05 8 3 -0.15928E-04 -0.10671E-04 -0.17180E-04 -0.11346E-04 8 -3 0.15928E-04 -0.10671E-04 0.17180E-04 -0.11346E-04 8 5 0.10396E-04 -0.10647E-04 0.10317E-04 -0.10536E-04 8 -5 -0.10396E-04 -0.10647E-04 -0.10317E-04 -0.10536E-04 8 7 -0.81859E-05 -0.80944E-05 -0.90262E-05 -0.89377E-05 8 -7 0.81859E-05 -0.80944E-05 0.90262E-05 -0.89377E-05 multipole moments for atom type= 20 l m original plane wave 0 0 -0.36323E+00 0.00000E+00 0.15264E+01 0.77954E-16 1 0 -0.67235E-04 0.00000E+00 -0.80938E-05 0.20539E-14 1 1 0.00000E+00 -0.41700E-07 -0.14988E-14 -0.25678E-06 1 -1 0.00000E+00 -0.41700E-07 -0.15266E-14 -0.25678E-06 2 0 0.86818E-05 0.00000E+00 0.49048E-05 0.29013E-15 2 2 0.13814E-05 0.00000E+00 0.46497E-05 -0.93675E-16 2 -2 0.13814E-05 0.00000E+00 0.46497E-05 -0.93675E-16 2 1 0.00000E+00 0.63834E-10 0.16480E-16 0.26426E-10 2 -1 0.00000E+00 0.63834E-10 0.20817E-16 0.26426E-10 3 0 -0.75937E-04 0.00000E+00 -0.69693E-04 0.13878E-15 3 2 0.39927E-04 0.00000E+00 0.36187E-04 -0.29143E-15 3 -2 0.39927E-04 0.00000E+00 0.36187E-04 -0.23939E-15 3 1 0.00000E+00 0.21902E-06 -0.43021E-15 0.96334E-07 3 -1 0.00000E+00 0.21902E-06 -0.43021E-15 0.96334E-07 3 3 0.00000E+00 0.32414E-06 -0.45797E-15 0.15634E-06 3 -3 0.00000E+00 0.32414E-06 -0.45797E-15 0.15634E-06 4 0 0.42023E-01 0.00000E+00 0.43873E-01 -0.60715E-16 4 2 -0.40792E-04 0.00000E+00 -0.40290E-04 0.29143E-15 4 -2 -0.40792E-04 0.00000E+00 -0.40290E-04 0.29664E-15 4 4 0.25119E-01 0.00000E+00 0.26226E-01 0.22031E-15 4 -4 0.25119E-01 0.00000E+00 0.26226E-01 0.22204E-15 4 1 0.00000E+00 0.32815E-08 -0.14572E-15 0.38801E-08 4 -1 0.00000E+00 0.32815E-08 -0.14572E-15 0.38801E-08 4 3 0.00000E+00 0.21289E-08 0.18388E-15 0.23399E-08 4 -3 0.00000E+00 0.21289E-08 0.18388E-15 0.23399E-08 5 0 0.78594E-05 0.00000E+00 0.92188E-05 0.48850E-14 5 2 0.15936E-04 0.00000E+00 0.15462E-04 -0.41633E-15 5 -2 0.15936E-04 0.00000E+00 0.15462E-04 -0.41633E-15 5 4 -0.14663E-04 0.00000E+00 -0.15363E-04 -0.11380E-14 5 -4 -0.14663E-04 0.00000E+00 -0.15363E-04 -0.11380E-14 5 1 0.00000E+00 -0.53887E-06 -0.12351E-14 -0.52647E-06 5 -1 0.00000E+00 -0.53887E-06 -0.12212E-14 -0.52647E-06 5 3 0.00000E+00 -0.67590E-06 -0.13878E-14 -0.64969E-06 5 -3 0.00000E+00 -0.67590E-06 -0.14155E-14 -0.64969E-06 5 5 0.00000E+00 -0.10233E-05 0.15890E-14 -0.94795E-06 5 -5 0.00000E+00 -0.10233E-05 0.15890E-14 -0.94795E-06 6 0 -0.59968E-03 0.00000E+00 0.46041E-03 0.81532E-16 6 2 -0.94837E-05 0.00000E+00 -0.10130E-04 0.13878E-15 6 -2 -0.94837E-05 0.00000E+00 -0.10130E-04 0.14398E-15 6 4 0.11222E-02 0.00000E+00 -0.86456E-03 0.21164E-15 6 -4 0.11222E-02 0.00000E+00 -0.86456E-03 0.20123E-15 6 6 0.33198E-05 0.00000E+00 0.31442E-05 -0.15613E-16 6 -6 0.33198E-05 0.00000E+00 0.31442E-05 -0.26888E-16 6 1 0.00000E+00 -0.46745E-09 -0.33784E-15 -0.49927E-09 6 -1 0.00000E+00 -0.46745E-09 -0.33675E-15 -0.49927E-09 6 3 0.00000E+00 0.76328E-09 0.10061E-15 0.80672E-09 6 -3 0.00000E+00 0.76328E-09 0.86736E-16 0.80672E-09 6 5 0.00000E+00 0.48980E-09 0.17174E-15 0.54110E-09 6 -5 0.00000E+00 0.48980E-09 0.17260E-15 0.54110E-09 7 0 0.25771E-05 0.00000E+00 0.42626E-05 -0.37349E-14 7 2 0.49623E-05 0.00000E+00 0.55981E-05 -0.23315E-14 7 -2 0.49623E-05 0.00000E+00 0.55981E-05 -0.23315E-14 7 4 0.48955E-05 0.00000E+00 0.51371E-05 0.33307E-15 7 -4 0.48955E-05 0.00000E+00 0.51371E-05 0.33307E-15 7 6 0.66427E-05 0.00000E+00 0.67405E-05 -0.71124E-15 7 -6 0.66427E-05 0.00000E+00 0.67405E-05 -0.75460E-15 7 1 0.00000E+00 0.86195E-06 -0.28033E-14 0.86273E-06 7 -1 0.00000E+00 0.86195E-06 -0.28033E-14 0.86273E-06 7 3 0.00000E+00 0.11944E-05 -0.36689E-14 0.11994E-05 7 -3 0.00000E+00 0.11944E-05 -0.36967E-14 0.11994E-05 7 5 0.00000E+00 0.18793E-05 -0.36082E-15 0.18885E-05 7 -5 0.00000E+00 0.18793E-05 -0.36082E-15 0.18885E-05 7 7 0.00000E+00 0.31619E-05 -0.22916E-14 0.31747E-05 7 -7 0.00000E+00 0.31619E-05 -0.22673E-14 0.31747E-05 8 0 -0.56608E-02 0.00000E+00 0.20919E-02 -0.78756E-15 8 2 0.77056E-05 0.00000E+00 0.67787E-05 -0.38164E-16 8 -2 0.77056E-05 0.00000E+00 0.67787E-05 -0.43368E-16 8 4 -0.21376E-02 0.00000E+00 0.77775E-03 -0.26021E-15 8 -4 -0.21376E-02 0.00000E+00 0.77775E-03 -0.26021E-15 8 6 -0.13707E-04 0.00000E+00 -0.16649E-04 0.56899E-15 8 -6 -0.13707E-04 0.00000E+00 -0.16649E-04 0.56205E-15 8 8 -0.32403E-02 0.00000E+00 0.12005E-02 -0.14745E-16 8 -8 -0.32403E-02 0.00000E+00 0.12005E-02 0.60715E-17 8 1 0.00000E+00 0.22240E-09 -0.15613E-15 -0.61920E-09 8 -1 0.00000E+00 0.22240E-09 -0.16306E-15 -0.61920E-09 8 3 0.00000E+00 0.97910E-08 -0.38467E-15 0.11109E-07 8 -3 0.00000E+00 0.97910E-08 -0.40202E-15 0.11109E-07 8 5 0.00000E+00 -0.37769E-08 0.13878E-15 -0.44566E-08 8 -5 0.00000E+00 -0.37769E-08 0.14572E-15 -0.44566E-08 8 7 0.00000E+00 -0.83067E-08 -0.12317E-15 -0.97466E-08 8 -7 0.00000E+00 -0.83067E-08 -0.12663E-15 -0.97466E-08 multipole moments for atom type= 21 l m original plane wave 0 0 -0.27537E+00 0.00000E+00 0.52762E+00 -0.27246E-15 1 0 -0.19682E-05 0.00000E+00 -0.17672E-05 -0.14433E-14 1 1 0.00000E+00 -0.13917E-05 -0.41633E-15 -0.12496E-05 1 -1 0.00000E+00 -0.13917E-05 0.83267E-16 -0.12496E-05 2 0 -0.10921E-04 0.00000E+00 -0.11054E-04 -0.89338E-16 2 2 0.13375E-04 0.00000E+00 0.13539E-04 -0.20817E-15 2 -2 0.13375E-04 0.00000E+00 0.13539E-04 -0.19689E-15 2 1 0.00000E+00 0.67967E-06 -0.10582E-15 0.57368E-06 2 -1 0.00000E+00 0.67967E-06 -0.97145E-16 0.57368E-06 3 0 -0.43026E-05 0.00000E+00 -0.43018E-05 0.28588E-14 3 1 0.00000E+00 0.42386E-05 0.37470E-15 0.43620E-05 3 -1 0.00000E+00 0.42386E-05 0.45797E-15 0.43620E-05 3 3 0.00000E+00 0.56516E-06 0.12490E-15 0.46878E-06 3 -3 0.00000E+00 0.56516E-06 0.69389E-16 0.46878E-06 3 1 0.00000E+00 0.42386E-05 0.37470E-15 0.43620E-05 3 -1 0.00000E+00 0.42386E-05 0.45797E-15 0.43620E-05 3 2 -0.30048E-05 0.00000E+00 -0.31614E-05 0.45211E-15 3 -2 -0.30048E-05 0.00000E+00 -0.31614E-05 0.34543E-15 3 3 0.00000E+00 0.56516E-06 0.12490E-15 0.46878E-06 3 -3 0.00000E+00 0.56516E-06 0.69389E-16 0.46878E-06 4 0 0.80090E-01 0.00000E+00 0.81331E-01 -0.13010E-15 4 2 -0.72886E-05 0.00000E+00 -0.72943E-05 -0.22204E-15 4 -2 -0.72886E-05 0.00000E+00 -0.72943E-05 -0.20470E-15 4 4 0.47868E-01 0.00000E+00 0.48610E-01 -0.43368E-17 4 -4 0.47868E-01 0.00000E+00 0.48610E-01 -0.17347E-16 4 2 -0.72886E-05 0.00000E+00 -0.72943E-05 -0.22204E-15 4 -2 -0.72886E-05 0.00000E+00 -0.72943E-05 -0.20470E-15 4 4 0.47868E-01 0.00000E+00 0.48610E-01 -0.43368E-17 4 -4 0.47868E-01 0.00000E+00 0.48610E-01 -0.17347E-16 4 1 0.00000E+00 -0.49750E-07 0.68738E-16 -0.57042E-07 4 -1 0.00000E+00 -0.49750E-07 0.85218E-16 -0.57042E-07 4 3 0.00000E+00 0.13163E-06 -0.12360E-15 0.15092E-06 4 -3 0.00000E+00 0.13163E-06 -0.12794E-15 0.15092E-06 5 0 -0.74100E-06 0.00000E+00 -0.75502E-06 0.99920E-15 5 1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 -1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 3 0.00000E+00 0.72225E-06 0.15543E-14 0.75613E-06 5 -3 0.00000E+00 0.72225E-06 0.16098E-14 0.75613E-06 5 5 0.00000E+00 -0.25284E-05 -0.58287E-15 -0.25610E-05 5 -5 0.00000E+00 -0.25284E-05 -0.60368E-15 -0.25610E-05 5 1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 -1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 2 0.31438E-05 0.00000E+00 0.31701E-05 0.77716E-15 5 -2 0.31438E-05 0.00000E+00 0.31701E-05 0.74940E-15 5 3 0.00000E+00 0.72225E-06 0.15543E-14 0.75613E-06 5 -3 0.00000E+00 0.72225E-06 0.16098E-14 0.75613E-06 5 5 0.00000E+00 -0.25284E-05 -0.58287E-15 -0.25610E-05 5 -5 0.00000E+00 -0.25284E-05 -0.60368E-15 -0.25610E-05 5 1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 -1 0.00000E+00 0.18015E-05 0.97145E-16 0.17918E-05 5 3 0.00000E+00 0.72225E-06 0.15543E-14 0.75613E-06 5 -3 0.00000E+00 0.72225E-06 0.16098E-14 0.75613E-06 5 4 -0.42309E-07 0.00000E+00 -0.81288E-07 0.51348E-15 5 -4 -0.42309E-07 0.00000E+00 -0.81288E-07 0.48572E-15 5 5 0.00000E+00 -0.25284E-05 -0.58287E-15 -0.25610E-05 5 -5 0.00000E+00 -0.25284E-05 -0.60368E-15 -0.25610E-05 6 0 0.14604E-01 0.00000E+00 0.14701E-01 -0.36971E-16 6 2 -0.12760E-05 0.00000E+00 -0.13334E-05 0.11493E-15 6 -2 -0.12760E-05 0.00000E+00 -0.13334E-05 0.11623E-15 6 4 -0.27318E-01 0.00000E+00 -0.27499E-01 -0.17347E-17 6 -4 -0.27318E-01 0.00000E+00 -0.27499E-01 -0.19082E-16 6 6 -0.18926E-05 0.00000E+00 -0.19778E-05 0.13010E-16 6 -6 -0.18926E-05 0.00000E+00 -0.19778E-05 -0.13010E-16 6 2 -0.12760E-05 0.00000E+00 -0.13334E-05 0.11493E-15 6 -2 -0.12760E-05 0.00000E+00 -0.13334E-05 0.11623E-15 6 4 -0.27318E-01 0.00000E+00 -0.27499E-01 -0.17347E-17 6 -4 -0.27318E-01 0.00000E+00 -0.27499E-01 -0.19082E-16 6 6 -0.18926E-05 0.00000E+00 -0.19778E-05 0.13010E-16 6 -6 -0.18926E-05 0.00000E+00 -0.19778E-05 -0.13010E-16 6 1 0.00000E+00 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-0.74987E-12 -0.26908E-15 -0.82832E-12 10 5 0.00000E+00 -0.84733E-12 -0.70188E-16 -0.11490E-11 10 -5 0.00000E+00 -0.84733E-12 -0.82610E-16 -0.11490E-11 10 7 0.00000E+00 -0.12156E-11 0.49859E-16 -0.62766E-12 10 -7 0.00000E+00 -0.12156E-11 0.66386E-16 -0.62764E-12 10 9 0.00000E+00 -0.74987E-12 -0.27848E-15 -0.82846E-12 10 -9 0.00000E+00 -0.74987E-12 -0.26908E-15 -0.82832E-12 multipole moments for atom type= 23 l m original plane wave 0 0 -0.36322E+00 0.00000E+00 0.15264E+01 0.48572E-16 1 0 0.67157E-04 0.00000E+00 0.80946E-05 -0.26645E-14 1 1 0.00000E+00 0.48561E-07 -0.20817E-14 0.25419E-06 1 -1 0.00000E+00 0.48561E-07 -0.91593E-15 0.25419E-06 2 0 0.78136E-05 0.00000E+00 0.56323E-05 -0.34694E-16 2 2 -0.19845E-05 0.00000E+00 -0.44980E-05 0.19082E-15 2 -2 -0.19845E-05 0.00000E+00 -0.44980E-05 0.20470E-15 2 1 0.00000E+00 0.21676E-09 -0.45970E-16 0.16815E-09 2 -1 0.00000E+00 0.21676E-09 -0.58113E-16 0.16815E-09 3 0 0.76142E-04 0.00000E+00 0.69977E-04 -0.58287E-15 3 2 0.39972E-04 0.00000E+00 0.36220E-04 0.10634E-14 3 -2 0.39972E-04 0.00000E+00 0.36220E-04 0.10617E-14 3 1 0.00000E+00 -0.21669E-06 0.70777E-15 -0.94511E-07 3 -1 0.00000E+00 -0.21669E-06 0.58287E-15 -0.94511E-07 3 3 0.00000E+00 -0.32503E-06 -0.45797E-15 -0.15717E-06 3 -3 0.00000E+00 -0.32503E-06 -0.24980E-15 -0.15717E-06 4 0 0.42023E-01 0.00000E+00 0.43873E-01 0.17000E-15 4 2 0.42761E-04 0.00000E+00 0.41632E-04 0.55077E-15 4 -2 0.42761E-04 0.00000E+00 0.41632E-04 0.50090E-15 4 4 0.25117E-01 0.00000E+00 0.26224E-01 0.58981E-16 4 -4 0.25117E-01 0.00000E+00 0.26224E-01 0.91507E-16 4 1 0.00000E+00 0.15128E-08 -0.34694E-17 0.10985E-08 4 -1 0.00000E+00 0.15128E-08 -0.27756E-16 0.10985E-08 4 3 0.00000E+00 0.12152E-08 0.26108E-15 0.97786E-09 4 -3 0.00000E+00 0.12152E-08 0.26801E-15 0.97786E-09 5 0 -0.77123E-05 0.00000E+00 -0.89392E-05 -0.61062E-15 5 2 0.16204E-04 0.00000E+00 0.15661E-04 0.48850E-14 5 -2 0.16204E-04 0.00000E+00 0.15661E-04 0.46629E-14 5 4 0.14672E-04 0.00000E+00 0.15371E-04 0.55511E-16 5 -4 0.14672E-04 0.00000E+00 0.15371E-04 -0.83267E-16 5 1 0.00000E+00 0.53556E-06 -0.21511E-14 0.52227E-06 5 -1 0.00000E+00 0.53556E-06 -0.23592E-14 0.52227E-06 5 3 0.00000E+00 0.67954E-06 0.11102E-15 0.65335E-06 5 -3 0.00000E+00 0.67954E-06 -0.19429E-15 0.65335E-06 5 5 0.00000E+00 0.10273E-05 -0.13600E-14 0.95277E-06 5 -5 0.00000E+00 0.10273E-05 -0.33792E-14 0.95277E-06 6 0 -0.59604E-03 0.00000E+00 0.46401E-03 0.23679E-15 6 2 0.40669E-05 0.00000E+00 0.48231E-05 0.91507E-16 6 -2 0.40669E-05 0.00000E+00 0.48231E-05 0.23852E-16 6 4 0.11203E-02 0.00000E+00 -0.86681E-03 0.69389E-17 6 -4 0.11203E-02 0.00000E+00 -0.86681E-03 -0.17347E-16 6 6 -0.55840E-05 0.00000E+00 -0.54071E-05 0.38164E-16 6 -6 -0.55840E-05 0.00000E+00 -0.54071E-05 0.45103E-16 6 1 0.00000E+00 0.42213E-09 -0.12230E-15 0.59439E-09 6 -1 0.00000E+00 0.42213E-09 -0.13704E-15 0.59440E-09 6 3 0.00000E+00 -0.17069E-08 -0.10408E-16 -0.19542E-08 6 -3 0.00000E+00 -0.17069E-08 0.31225E-16 -0.19542E-08 6 5 0.00000E+00 -0.77204E-09 0.14745E-16 -0.91337E-09 6 -5 0.00000E+00 -0.77204E-09 -0.19082E-16 -0.91337E-09 7 0 -0.23831E-05 0.00000E+00 -0.39104E-05 -0.37279E-14 7 2 0.71585E-05 0.00000E+00 0.78056E-05 -0.30254E-14 7 -2 0.71585E-05 0.00000E+00 0.78056E-05 -0.27894E-14 7 4 -0.49287E-05 0.00000E+00 -0.51713E-05 -0.91593E-15 7 -4 -0.49287E-05 0.00000E+00 -0.51713E-05 -0.86042E-15 7 6 0.66402E-05 0.00000E+00 0.67393E-05 -0.29941E-14 7 -6 0.66402E-05 0.00000E+00 0.67393E-05 -0.30080E-14 7 1 0.00000E+00 -0.86480E-06 -0.14155E-14 -0.86688E-06 7 -1 0.00000E+00 -0.86480E-06 -0.15543E-14 -0.86688E-06 7 3 0.00000E+00 -0.12034E-05 0.51088E-15 -0.12080E-05 7 -3 0.00000E+00 -0.12034E-05 0.45536E-15 -0.12080E-05 7 5 0.00000E+00 -0.18861E-05 -0.12768E-14 -0.18954E-05 7 -5 0.00000E+00 -0.18861E-05 -0.19429E-15 -0.18954E-05 7 7 0.00000E+00 -0.31744E-05 -0.15222E-14 -0.31880E-05 7 -7 0.00000E+00 -0.31744E-05 0.20426E-14 -0.31880E-05 8 0 -0.56360E-02 0.00000E+00 0.21169E-02 -0.78019E-15 8 2 0.11905E-04 0.00000E+00 0.15195E-04 0.76328E-16 8 -2 0.11905E-04 0.00000E+00 0.15195E-04 0.12490E-15 8 4 -0.21315E-02 0.00000E+00 0.78172E-03 0.49440E-16 8 -4 -0.21315E-02 0.00000E+00 0.78172E-03 0.39031E-16 8 6 0.22437E-04 0.00000E+00 0.26221E-04 -0.51348E-15 8 -6 0.22437E-04 0.00000E+00 0.26221E-04 -0.56292E-15 8 8 -0.32485E-02 0.00000E+00 0.11920E-02 -0.64618E-15 8 -8 -0.32485E-02 0.00000E+00 0.11920E-02 -0.67567E-15 8 1 0.00000E+00 0.28460E-08 0.27756E-16 0.20127E-08 8 -1 0.00000E+00 0.28460E-08 0.34694E-16 0.20127E-08 8 3 0.00000E+00 -0.11515E-07 -0.47705E-16 -0.11476E-07 8 -3 0.00000E+00 -0.11515E-07 -0.11970E-15 -0.11476E-07 8 5 0.00000E+00 0.54877E-08 -0.24460E-15 0.52470E-08 8 -5 0.00000E+00 0.54877E-08 -0.20990E-15 0.52470E-08 8 7 0.00000E+00 0.10830E-07 -0.11102E-15 0.10420E-07 8 -7 0.00000E+00 0.10830E-07 -0.11796E-15 0.10420E-07 multipole moments for atom type= 24 l m original plane wave 0 0 -0.27537E+00 0.00000E+00 0.52762E+00 -0.24050E-17 1 0 0.19680E-05 0.00000E+00 0.17670E-05 -0.22760E-14 1 1 0.00000E+00 -0.13890E-05 -0.38858E-15 -0.12411E-05 1 -1 0.00000E+00 -0.13890E-05 -0.83267E-16 -0.12411E-05 2 0 -0.10903E-04 0.00000E+00 -0.10993E-04 0.16783E-15 2 2 0.13380E-04 0.00000E+00 0.13550E-04 0.10083E-15 2 -2 0.13380E-04 0.00000E+00 0.13550E-04 0.95085E-16 2 1 0.00000E+00 -0.67966E-06 -0.62825E-18 -0.57366E-06 2 -1 0.00000E+00 -0.67966E-06 0.12174E-16 -0.57366E-06 3 0 0.43021E-05 0.00000E+00 0.43013E-05 0.18596E-14 3 2 0.30050E-05 0.00000E+00 0.31616E-05 0.15604E-14 3 -2 0.30050E-05 0.00000E+00 0.31616E-05 0.15422E-14 3 1 0.00000E+00 0.42360E-05 0.22621E-14 0.43572E-05 3 -1 0.00000E+00 0.42360E-05 0.22621E-14 0.43572E-05 3 3 0.00000E+00 0.59266E-06 -0.76328E-15 0.49350E-06 3 -3 0.00000E+00 0.59266E-06 -0.77716E-15 0.49350E-06 4 0 0.80091E-01 0.00000E+00 0.81333E-01 0.32960E-16 4 2 -0.81572E-05 0.00000E+00 -0.82151E-05 -0.26021E-17 4 -2 -0.81572E-05 0.00000E+00 -0.82151E-05 -0.17347E-17 4 4 0.47867E-01 0.00000E+00 0.48609E-01 0.50307E-16 4 -4 0.47867E-01 0.00000E+00 0.48609E-01 0.57246E-16 4 1 0.00000E+00 0.49819E-07 -0.52042E-16 0.57126E-07 4 -1 0.00000E+00 0.49819E-07 -0.86736E-16 0.57126E-07 4 3 0.00000E+00 -0.13158E-06 -0.29490E-16 -0.15088E-06 4 -3 0.00000E+00 -0.13158E-06 -0.23419E-16 -0.15088E-06 5 0 0.74010E-06 0.00000E+00 0.75408E-06 -0.19429E-15 5 2 -0.31440E-05 0.00000E+00 -0.31703E-05 -0.12768E-14 5 -2 -0.31440E-05 0.00000E+00 -0.31703E-05 -0.13323E-14 5 4 0.41937E-07 0.00000E+00 0.80907E-07 -0.18041E-15 5 -4 0.41937E-07 0.00000E+00 0.80907E-07 -0.19429E-15 5 1 0.00000E+00 0.18089E-05 0.20817E-15 0.17999E-05 5 -1 0.00000E+00 0.18089E-05 0.15266E-15 0.17999E-05 5 3 0.00000E+00 0.71403E-06 -0.86042E-15 0.74586E-06 5 -3 0.00000E+00 0.71403E-06 -0.83267E-15 0.74586E-06 5 5 0.00000E+00 -0.25360E-05 0.22204E-15 -0.25637E-05 5 -5 0.00000E+00 -0.25360E-05 0.38858E-15 -0.25637E-05 6 0 0.14608E-01 0.00000E+00 0.14705E-01 -0.20470E-15 6 2 -0.36823E-06 0.00000E+00 -0.39530E-06 -0.19082E-16 6 -2 -0.36823E-06 0.00000E+00 -0.39530E-06 -0.97145E-16 6 4 -0.27317E-01 0.00000E+00 -0.27498E-01 -0.91940E-16 6 -4 -0.27317E-01 0.00000E+00 -0.27498E-01 -0.90206E-16 6 6 -0.39150E-06 0.00000E+00 -0.42761E-06 -0.15699E-15 6 -6 -0.39150E-06 0.00000E+00 -0.42761E-06 -0.13444E-15 6 1 0.00000E+00 -0.30524E-06 0.79364E-16 -0.29249E-06 6 -1 0.00000E+00 -0.30524E-06 0.71557E-16 -0.29249E-06 6 3 0.00000E+00 0.16456E-05 -0.31225E-16 0.16755E-05 6 -3 0.00000E+00 0.16456E-05 -0.43368E-17 0.16755E-05 6 5 0.00000E+00 -0.21476E-05 0.85001E-16 -0.21731E-05 6 -5 0.00000E+00 -0.21476E-05 0.13357E-15 -0.21731E-05 7 0 -0.61547E-06 0.00000E+00 -0.62552E-06 0.38303E-14 7 2 0.11883E-05 0.00000E+00 0.12416E-05 -0.38858E-15 7 -2 0.11883E-05 0.00000E+00 0.12416E-05 -0.74940E-15 7 4 -0.25985E-06 0.00000E+00 -0.28654E-06 0.14294E-14 7 -4 -0.25985E-06 0.00000E+00 -0.28654E-06 0.16168E-14 7 6 0.22323E-06 0.00000E+00 -0.92044E-07 -0.41633E-15 7 -6 0.22323E-06 0.00000E+00 -0.92044E-07 -0.50654E-15 7 1 0.00000E+00 0.46642E-06 0.30531E-15 0.33554E-06 7 -1 0.00000E+00 0.46642E-06 0.38858E-15 0.33554E-06 7 3 0.00000E+00 0.13435E-06 -0.13045E-14 0.40554E-06 7 -3 0.00000E+00 0.13435E-06 -0.14710E-14 0.40554E-06 7 5 0.00000E+00 0.22097E-06 -0.11102E-15 0.11755E-06 7 -5 0.00000E+00 0.22097E-06 0.41633E-16 0.11755E-06 7 7 0.00000E+00 -0.11879E-05 0.31503E-14 -0.12148E-05 7 -7 0.00000E+00 -0.11879E-05 0.29768E-14 -0.12148E-05 8 0 0.41946E-01 0.00000E+00 0.42007E-01 0.12026E-14 8 2 -0.31651E-06 0.00000E+00 -0.26455E-06 0.16176E-15 8 -2 -0.31651E-06 0.00000E+00 -0.26455E-06 0.15482E-15 8 4 0.15769E-01 0.00000E+00 0.15792E-01 0.10755E-15 8 -4 0.15769E-01 0.00000E+00 0.15792E-01 0.14398E-15 8 6 0.19750E-05 0.00000E+00 0.20764E-05 0.18041E-15 8 -6 0.19750E-05 0.00000E+00 0.20764E-05 0.17868E-15 8 8 0.24024E-01 0.00000E+00 0.24059E-01 0.38511E-15 8 -8 0.24024E-01 0.00000E+00 0.24059E-01 0.35996E-15 8 1 0.00000E+00 0.16852E-06 -0.22725E-15 0.24070E-06 8 -1 0.00000E+00 0.16852E-06 -0.19949E-15 0.24070E-06 8 3 0.00000E+00 -0.63268E-06 -0.11709E-15 -0.70591E-06 8 -3 0.00000E+00 -0.63268E-06 -0.16914E-15 -0.70591E-06 8 5 0.00000E+00 0.12190E-05 0.16914E-15 0.11036E-05 8 -5 0.00000E+00 0.12190E-05 0.19776E-15 0.11036E-05 8 7 0.00000E+00 -0.12620E-05 0.13704E-15 -0.12997E-05 8 -7 0.00000E+00 -0.12620E-05 0.97145E-16 -0.12997E-05 9 0 0.18235E-05 0.00000E+00 0.67971E-06 0.16931E-14 9 2 -0.14675E-05 0.00000E+00 -0.79270E-06 -0.10322E-14 9 -2 -0.14675E-05 0.00000E+00 -0.79270E-06 -0.10391E-14 9 4 0.35299E-06 0.00000E+00 0.30816E-06 -0.27756E-16 9 -4 0.35299E-06 0.00000E+00 0.30816E-06 0.27756E-16 9 6 0.60387E-06 0.00000E+00 0.38470E-06 0.15838E-14 9 -6 0.60387E-06 0.00000E+00 0.38470E-06 0.15578E-14 9 8 0.28324E-06 0.00000E+00 -0.53440E-06 0.19984E-14 9 -8 0.28324E-06 0.00000E+00 -0.53440E-06 0.21094E-14 9 1 0.00000E+00 -0.31689E-06 -0.54817E-15 0.70889E-07 9 -1 0.00000E+00 -0.31689E-06 -0.65919E-15 0.70889E-07 9 3 0.00000E+00 0.46538E-06 0.32682E-14 -0.19594E-06 9 -3 0.00000E+00 0.46538E-06 0.32196E-14 -0.19594E-06 9 5 0.00000E+00 0.24850E-06 -0.81879E-15 0.66586E-06 9 -5 0.00000E+00 0.24850E-06 -0.92981E-15 0.66586E-06 9 7 0.00000E+00 -0.60220E-06 -0.48572E-15 -0.24058E-06 9 -7 0.00000E+00 -0.60220E-06 -0.31919E-15 -0.24058E-06 9 9 0.00000E+00 -0.18489E-05 0.34694E-15 -0.87824E-06 9 -9 0.00000E+00 -0.18489E-05 0.34348E-15 -0.87824E-06 10 0 0.13227E-01 0.00000E+00 0.14416E-01 0.15526E-14 10 2 0.12732E-05 0.00000E+00 0.19246E-05 -0.53516E-15 10 -2 0.12732E-05 0.00000E+00 0.19246E-05 -0.52128E-15 10 4 -0.13326E-01 0.00000E+00 -0.14525E-01 -0.43758E-15 10 -4 -0.13326E-01 0.00000E+00 -0.14525E-01 -0.44929E-15 10 6 0.14990E-06 0.00000E+00 -0.13237E-05 -0.68869E-15 10 -6 0.14990E-06 0.00000E+00 -0.13237E-05 -0.68803E-15 10 8 -0.15859E-01 0.00000E+00 -0.17284E-01 -0.69042E-15 10 -8 -0.15859E-01 0.00000E+00 -0.17284E-01 -0.69020E-15 10 10 0.17018E-05 0.00000E+00 0.21946E-05 -0.91203E-15 10 -10 0.17018E-05 0.00000E+00 0.21946E-05 -0.90097E-15 10 1 0.00000E+00 0.68995E-06 0.58330E-15 0.63052E-06 10 -1 0.00000E+00 0.68995E-06 0.56639E-15 0.63052E-06 10 3 0.00000E+00 0.58630E-06 -0.12317E-15 0.41749E-06 10 -3 0.00000E+00 0.58630E-06 -0.11146E-15 0.41749E-06 10 5 0.00000E+00 -0.32117E-06 -0.91940E-16 -0.30809E-06 10 -5 0.00000E+00 -0.32117E-06 -0.75460E-16 -0.30809E-06 10 7 0.00000E+00 0.99264E-06 0.23375E-15 0.10065E-05 10 -7 0.00000E+00 0.99264E-06 0.21597E-15 0.10065E-05 10 9 0.00000E+00 -0.58030E-06 0.21077E-15 -0.47028E-06 10 -9 0.00000E+00 -0.58030E-06 0.21901E-15 -0.47028E-06 multipole moments for atom type= 25 l m original plane wave 0 0 -0.27538E+00 0.00000E+00 0.52761E+00 0.32847E-16 1 0 0.53180E-08 0.00000E+00 0.12864E-07 0.14988E-14 1 1 0.00000E+00 -0.23739E-08 0.24980E-14 -0.19708E-08 1 -1 0.00000E+00 -0.23739E-08 0.28866E-14 -0.19708E-08 2 0 -0.12091E-04 0.00000E+00 -0.12014E-04 0.15611E-16 2 2 -0.14806E-04 0.00000E+00 -0.14831E-04 -0.25450E-16 2 -2 -0.14806E-04 0.00000E+00 -0.14831E-04 -0.25450E-16 2 1 0.00000E+00 0.22800E-11 0.39470E-17 0.22462E-11 2 -1 0.00000E+00 0.22800E-11 0.21820E-17 0.22462E-11 3 0 -0.19850E-07 0.00000E+00 -0.14549E-07 0.77716E-15 3 2 0.16822E-07 0.00000E+00 0.16831E-07 0.51131E-15 3 -2 0.16822E-07 0.00000E+00 0.16831E-07 0.51912E-15 3 1 0.00000E+00 0.28255E-08 -0.40246E-15 0.28766E-08 3 -1 0.00000E+00 0.28255E-08 -0.16653E-15 0.28766E-08 3 3 0.00000E+00 0.50204E-08 0.97145E-15 0.51687E-08 3 -3 0.00000E+00 0.50204E-08 0.92981E-15 0.51687E-08 4 0 0.80077E-01 0.00000E+00 0.81318E-01 -0.98218E-16 4 2 0.93915E-05 0.00000E+00 0.92844E-05 -0.34364E-16 4 -2 0.93915E-05 0.00000E+00 0.92844E-05 -0.34364E-16 4 4 0.47859E-01 0.00000E+00 0.48601E-01 -0.30221E-16 4 -4 0.47859E-01 0.00000E+00 0.48601E-01 -0.30222E-16 4 1 0.00000E+00 0.42547E-12 0.30551E-17 0.39352E-12 4 -1 0.00000E+00 0.42547E-12 0.15247E-19 0.39363E-12 4 3 0.00000E+00 -0.11183E-11 0.11297E-17 -0.10426E-11 4 -3 0.00000E+00 -0.11183E-11 -0.13981E-17 -0.10429E-11 5 0 -0.87183E-08 0.00000E+00 -0.44350E-08 -0.58287E-15 5 2 0.13030E-07 0.00000E+00 0.10122E-07 -0.74940E-15 5 -2 0.13030E-07 0.00000E+00 0.10122E-07 -0.74940E-15 5 4 0.78295E-08 0.00000E+00 0.11189E-07 0.65226E-15 5 -4 0.78295E-08 0.00000E+00 0.11189E-07 0.74940E-15 5 1 0.00000E+00 -0.33840E-08 -0.97145E-16 -0.41151E-08 5 -1 0.00000E+00 -0.33840E-08 -0.83267E-16 -0.41151E-08 5 3 0.00000E+00 -0.22856E-08 0.23037E-14 -0.23716E-08 5 -3 0.00000E+00 -0.22856E-08 0.23592E-14 -0.23716E-08 5 5 0.00000E+00 0.24523E-08 0.10339E-14 0.25907E-08 5 -5 0.00000E+00 0.24523E-08 0.10339E-14 0.25907E-08 6 0 0.14603E-01 0.00000E+00 0.14699E-01 0.76928E-17 6 2 -0.20715E-05 0.00000E+00 -0.21060E-05 0.70432E-17 6 -2 -0.20715E-05 0.00000E+00 -0.21060E-05 0.70487E-17 6 4 -0.27315E-01 0.00000E+00 -0.27496E-01 0.80892E-19 6 -4 -0.27315E-01 0.00000E+00 -0.27496E-01 0.79409E-19 6 6 -0.29188E-05 0.00000E+00 -0.29660E-05 0.10180E-17 6 -6 -0.29188E-05 0.00000E+00 -0.29660E-05 0.10189E-17 6 1 0.00000E+00 0.65528E-11 0.29609E-16 0.65790E-11 6 -1 0.00000E+00 0.65528E-11 0.21996E-16 0.65792E-11 6 3 0.00000E+00 0.24955E-11 -0.11162E-16 0.25201E-11 6 -3 0.00000E+00 0.24955E-11 -0.16100E-16 0.25202E-11 6 5 0.00000E+00 0.19148E-11 0.19821E-18 0.19094E-11 6 -5 0.00000E+00 0.19148E-11 -0.11490E-17 0.19095E-11 7 0 -0.14565E-07 0.00000E+00 -0.19074E-07 0.38858E-14 7 2 0.24507E-07 0.00000E+00 0.27819E-07 0.15543E-14 7 -2 0.24507E-07 0.00000E+00 0.27819E-07 0.12490E-14 7 4 0.34860E-07 0.00000E+00 0.33921E-07 0.34694E-15 7 -4 0.34860E-07 0.00000E+00 0.33921E-07 0.40246E-15 7 6 -0.39832E-07 0.00000E+00 -0.40704E-07 0.45103E-15 7 -6 -0.39832E-07 0.00000E+00 -0.40704E-07 0.55511E-15 7 1 0.00000E+00 0.13307E-07 0.10270E-14 0.13142E-07 7 -1 0.00000E+00 0.13307E-07 0.11657E-14 0.13142E-07 7 3 0.00000E+00 0.56857E-08 -0.97145E-15 0.56074E-08 7 -3 0.00000E+00 0.56857E-08 -0.95757E-15 0.56074E-08 7 5 0.00000E+00 0.31511E-08 -0.81879E-15 0.30614E-08 7 -5 0.00000E+00 0.31511E-08 -0.11102E-14 0.30614E-08 7 7 0.00000E+00 0.16482E-09 0.60368E-15 0.99056E-10 7 -7 0.00000E+00 0.16482E-09 0.81185E-15 0.99056E-10 8 0 0.41943E-01 0.00000E+00 0.42004E-01 0.57145E-15 8 2 0.19113E-05 0.00000E+00 0.20483E-05 0.12861E-15 8 -2 0.19113E-05 0.00000E+00 0.20483E-05 0.12862E-15 8 4 0.15769E-01 0.00000E+00 0.15791E-01 0.19050E-15 8 -4 0.15769E-01 0.00000E+00 0.15791E-01 0.19050E-15 8 6 -0.14794E-05 0.00000E+00 -0.16812E-05 0.13719E-15 8 -6 -0.14794E-05 0.00000E+00 -0.16812E-05 0.13718E-15 8 8 0.24024E-01 0.00000E+00 0.24059E-01 0.17457E-15 8 -8 0.24024E-01 0.00000E+00 0.24059E-01 0.17456E-15 8 1 0.00000E+00 0.15604E-11 -0.22536E-15 0.15491E-11 8 -1 0.00000E+00 0.15604E-11 -0.22404E-15 0.15493E-11 8 3 0.00000E+00 -0.12209E-11 0.42532E-17 -0.12039E-11 8 -3 0.00000E+00 -0.12209E-11 0.84724E-17 -0.12038E-11 8 5 0.00000E+00 -0.32919E-11 0.91257E-17 -0.32876E-11 8 -5 0.00000E+00 -0.32919E-11 -0.52019E-17 -0.32878E-11 8 7 0.00000E+00 -0.11996E-12 -0.79222E-16 -0.10404E-12 8 -7 0.00000E+00 -0.11996E-12 -0.78834E-16 -0.10411E-12 9 0 0.62050E-07 0.00000E+00 0.64967E-07 0.65017E-14 9 2 -0.65439E-07 0.00000E+00 -0.67325E-07 0.67654E-16 9 -2 -0.65439E-07 0.00000E+00 -0.67325E-07 0.22031E-15 9 4 -0.11230E-06 0.00000E+00 -0.11299E-06 0.16653E-15 9 -4 -0.11230E-06 0.00000E+00 -0.11299E-06 0.16653E-15 9 6 0.26004E-07 0.00000E+00 0.25622E-07 0.48399E-15 9 -6 0.26004E-07 0.00000E+00 0.25622E-07 0.54470E-15 9 8 -0.50893E-08 0.00000E+00 -0.41948E-08 0.33307E-15 9 -8 -0.50893E-08 0.00000E+00 -0.41948E-08 0.51348E-15 9 1 0.00000E+00 0.27423E-07 -0.17417E-14 0.27736E-07 9 -1 0.00000E+00 0.27423E-07 -0.17555E-14 0.27736E-07 9 3 0.00000E+00 0.48600E-08 0.28588E-14 0.53160E-08 9 -3 0.00000E+00 0.48600E-08 0.29421E-14 0.53160E-08 9 5 0.00000E+00 0.25230E-08 -0.12074E-14 0.22972E-08 9 -5 0.00000E+00 0.25230E-08 -0.12351E-14 0.22972E-08 9 7 0.00000E+00 -0.65858E-09 0.56899E-15 -0.86251E-09 9 -7 0.00000E+00 -0.65858E-09 0.61062E-15 -0.86251E-09 9 9 0.00000E+00 -0.32859E-08 -0.14537E-14 -0.34435E-08 9 -9 0.00000E+00 -0.32859E-08 -0.14710E-14 -0.34435E-08 10 0 0.13225E-01 0.00000E+00 0.14414E-01 0.96704E-15 10 2 -0.23018E-05 0.00000E+00 -0.30677E-05 -0.25728E-15 10 -2 -0.23018E-05 0.00000E+00 -0.30677E-05 -0.25728E-15 10 4 -0.13325E-01 0.00000E+00 -0.14525E-01 -0.54622E-15 10 -4 -0.13325E-01 0.00000E+00 -0.14525E-01 -0.54622E-15 10 6 0.12382E-05 0.00000E+00 0.21128E-05 -0.43672E-15 10 -6 0.12382E-05 0.00000E+00 0.21128E-05 -0.43671E-15 10 8 -0.15856E-01 0.00000E+00 -0.17283E-01 -0.39658E-15 10 -8 -0.15856E-01 0.00000E+00 -0.17283E-01 -0.39658E-15 10 10 -0.29734E-05 0.00000E+00 -0.38121E-05 -0.71208E-15 10 -10 -0.29734E-05 0.00000E+00 -0.38121E-05 -0.71207E-15 10 1 0.00000E+00 0.30717E-11 0.10150E-14 0.32678E-11 10 -1 0.00000E+00 0.30717E-11 0.10110E-14 0.32676E-11 10 3 0.00000E+00 0.88273E-12 0.12835E-15 0.12831E-11 10 -3 0.00000E+00 0.88273E-12 0.14128E-15 0.12831E-11 10 5 0.00000E+00 0.75427E-12 -0.97040E-16 0.10457E-11 10 -5 0.00000E+00 0.75427E-12 -0.84450E-16 0.10457E-11 10 7 0.00000E+00 0.13965E-11 -0.50141E-16 0.81490E-12 10 -7 0.00000E+00 0.13965E-11 -0.68929E-16 0.81517E-12 10 9 0.00000E+00 0.63098E-12 -0.24187E-15 0.68691E-12 10 -9 0.00000E+00 0.63098E-12 -0.24999E-15 0.68680E-12 multipole moments for atom type= 26 l m original plane wave 0 0 -0.36322E+00 0.00000E+00 0.15264E+01 -0.98879E-16 1 0 -0.67156E-04 0.00000E+00 -0.80971E-05 -0.16653E-14 1 1 0.00000E+00 0.48483E-07 -0.19984E-14 0.25417E-06 1 -1 0.00000E+00 0.48483E-07 -0.10270E-14 0.25417E-06 2 0 0.81313E-05 0.00000E+00 0.58599E-05 0.38858E-15 2 2 -0.16920E-05 0.00000E+00 -0.44622E-05 -0.74593E-16 2 -2 -0.16920E-05 0.00000E+00 -0.44622E-05 -0.85001E-16 2 1 0.00000E+00 -0.21675E-09 -0.11276E-16 -0.16816E-09 2 -1 0.00000E+00 -0.21675E-09 -0.26888E-16 -0.16816E-09 3 0 -0.76147E-04 0.00000E+00 -0.69980E-04 0.97145E-15 3 2 -0.39967E-04 0.00000E+00 -0.36217E-04 0.11258E-14 3 -2 -0.39967E-04 0.00000E+00 -0.36217E-04 0.12056E-14 3 1 0.00000E+00 -0.21680E-06 0.65226E-15 -0.94682E-07 3 -1 0.00000E+00 -0.21680E-06 0.66613E-15 -0.94682E-07 3 3 0.00000E+00 -0.32516E-06 -0.40246E-15 -0.15738E-06 3 -3 0.00000E+00 -0.32516E-06 -0.10408E-14 -0.15738E-06 4 0 0.42023E-01 0.00000E+00 0.43873E-01 0.41200E-16 4 2 0.41693E-04 0.00000E+00 0.40463E-04 -0.12620E-15 4 -2 0.41693E-04 0.00000E+00 0.40463E-04 -0.77195E-16 4 4 0.25115E-01 0.00000E+00 0.26223E-01 0.43368E-18 4 -4 0.25115E-01 0.00000E+00 0.26223E-01 -0.18215E-16 4 1 0.00000E+00 -0.15128E-08 -0.17347E-16 -0.10984E-08 4 -1 0.00000E+00 -0.15128E-08 -0.32960E-16 -0.10984E-08 4 3 0.00000E+00 -0.12153E-08 -0.33220E-15 -0.97803E-09 4 -3 0.00000E+00 -0.12153E-08 -0.34694E-15 -0.97803E-09 5 0 0.77229E-05 0.00000E+00 0.89483E-05 0.26368E-14 5 2 -0.16217E-04 0.00000E+00 -0.15673E-04 -0.21094E-14 5 -2 -0.16217E-04 0.00000E+00 -0.15673E-04 -0.14155E-14 5 4 -0.14659E-04 0.00000E+00 -0.15358E-04 0.74940E-15 5 -4 -0.14659E-04 0.00000E+00 -0.15358E-04 0.20262E-14 5 1 0.00000E+00 0.53555E-06 -0.15682E-14 0.52234E-06 5 -1 0.00000E+00 0.53555E-06 -0.13461E-14 0.52234E-06 5 3 0.00000E+00 0.67953E-06 -0.80491E-15 0.65342E-06 5 -3 0.00000E+00 0.67953E-06 0.30531E-15 0.65342E-06 5 5 0.00000E+00 0.10273E-05 -0.29768E-14 0.95286E-06 5 -5 0.00000E+00 0.10273E-05 -0.22829E-14 0.95286E-06 6 0 -0.59113E-03 0.00000E+00 0.46905E-03 -0.12577E-16 6 2 0.26580E-05 0.00000E+00 0.32810E-05 0.66787E-16 6 -2 0.26580E-05 0.00000E+00 0.32810E-05 0.11666E-15 6 4 0.11236E-02 0.00000E+00 -0.86347E-03 -0.42241E-15 6 -4 0.11236E-02 0.00000E+00 -0.86347E-03 -0.45970E-15 6 6 0.20220E-05 0.00000E+00 0.22146E-05 -0.10408E-16 6 -6 0.20220E-05 0.00000E+00 0.22146E-05 -0.79797E-16 6 1 0.00000E+00 -0.42199E-09 -0.22898E-15 -0.59426E-09 6 -1 0.00000E+00 -0.42199E-09 -0.32786E-15 -0.59426E-09 6 3 0.00000E+00 0.17065E-08 -0.40072E-15 0.19538E-08 6 -3 0.00000E+00 0.17065E-08 -0.41113E-15 0.19538E-08 6 5 0.00000E+00 0.77260E-09 -0.22118E-15 0.91397E-09 6 -5 0.00000E+00 0.77260E-09 -0.19863E-15 0.91397E-09 7 0 0.23347E-05 0.00000E+00 0.38615E-05 -0.42362E-14 7 2 -0.71101E-05 0.00000E+00 -0.77567E-05 0.34694E-14 7 -2 -0.71101E-05 0.00000E+00 -0.77567E-05 0.56899E-15 7 4 0.48922E-05 0.00000E+00 0.51343E-05 0.66613E-15 7 -4 0.48922E-05 0.00000E+00 0.51343E-05 -0.14988E-14 7 6 -0.66249E-05 0.00000E+00 -0.67239E-05 -0.20817E-15 7 -6 -0.66249E-05 0.00000E+00 -0.67239E-05 -0.44895E-14 7 1 0.00000E+00 -0.86474E-06 -0.34278E-14 -0.86689E-06 7 -1 0.00000E+00 -0.86474E-06 -0.35388E-14 -0.86689E-06 7 3 0.00000E+00 -0.12033E-05 -0.84438E-15 -0.12079E-05 7 -3 0.00000E+00 -0.12033E-05 -0.11336E-14 -0.12079E-05 7 5 0.00000E+00 -0.18860E-05 -0.22204E-15 -0.18954E-05 7 -5 0.00000E+00 -0.18860E-05 -0.65226E-15 -0.18954E-05 7 7 0.00000E+00 -0.31742E-05 0.83267E-16 -0.31879E-05 7 -7 0.00000E+00 -0.31742E-05 -0.17191E-14 -0.31879E-05 8 0 -0.56423E-02 0.00000E+00 0.21118E-02 -0.10428E-14 8 2 0.14315E-04 0.00000E+00 0.16036E-04 -0.16306E-15 8 -2 0.14315E-04 0.00000E+00 0.16036E-04 -0.20123E-15 8 4 -0.21377E-02 0.00000E+00 0.77589E-03 -0.16567E-15 8 -4 -0.21377E-02 0.00000E+00 0.77589E-03 -0.14138E-15 8 6 0.17751E-04 0.00000E+00 0.21001E-04 0.37904E-15 8 -6 0.17751E-04 0.00000E+00 0.21001E-04 0.36169E-15 8 8 -0.32498E-02 0.00000E+00 0.11879E-02 0.18562E-15 8 -8 -0.32498E-02 0.00000E+00 0.11879E-02 0.25327E-15 8 1 0.00000E+00 -0.28460E-08 0.27409E-15 -0.20126E-08 8 -1 0.00000E+00 -0.28460E-08 0.29490E-15 -0.20126E-08 8 3 0.00000E+00 0.11515E-07 -0.57246E-16 0.11475E-07 8 -3 0.00000E+00 0.11515E-07 -0.67221E-16 0.11475E-07 8 5 0.00000E+00 -0.54872E-08 0.42501E-16 -0.52461E-08 8 -5 0.00000E+00 -0.54872E-08 0.71991E-16 -0.52461E-08 8 7 0.00000E+00 -0.10831E-07 -0.15266E-15 -0.10421E-07 8 -7 0.00000E+00 -0.10831E-07 -0.36082E-15 -0.10421E-07 multipole moments for atom type= 27 l m original plane wave 0 0 -0.36322E+00 0.00000E+00 0.15264E+01 -0.11449E-15 1 0 -0.68828E-07 0.00000E+00 -0.35887E-06 0.15543E-14 1 1 0.00000E+00 0.14290E-04 -0.21094E-14 0.44306E-05 1 -1 0.00000E+00 0.14290E-04 -0.10825E-14 0.44306E-05 2 0 -0.22426E-05 0.00000E+00 -0.17552E-05 -0.28081E-16 2 2 -0.23921E-05 0.00000E+00 -0.33167E-05 0.18431E-16 2 -2 -0.23921E-05 0.00000E+00 -0.33167E-05 0.17564E-16 2 1 0.00000E+00 -0.22418E-09 0.72858E-16 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0.13966E-15 8 6 0.14830E-05 0.00000E+00 0.15063E-05 0.14985E-15 8 -6 0.14830E-05 0.00000E+00 0.15063E-05 0.14986E-15 8 8 0.24029E-01 0.00000E+00 0.24064E-01 0.22904E-15 8 -8 0.24029E-01 0.00000E+00 0.24064E-01 0.22904E-15 8 1 0.00000E+00 -0.15340E-11 -0.99556E-16 -0.15243E-11 8 -1 0.00000E+00 -0.15340E-11 -0.85788E-16 -0.15242E-11 8 3 0.00000E+00 0.12850E-11 0.84107E-16 0.12658E-11 8 -3 0.00000E+00 0.12850E-11 0.83214E-16 0.12658E-11 8 5 0.00000E+00 0.33258E-11 0.18393E-15 0.33201E-11 8 -5 0.00000E+00 0.33258E-11 0.17150E-15 0.33202E-11 8 7 0.00000E+00 0.11112E-12 0.22947E-16 0.95014E-13 8 -7 0.00000E+00 0.11112E-12 0.24478E-16 0.94841E-13 8 3 0.00000E+00 0.12850E-11 0.84107E-16 0.12658E-11 8 -3 0.00000E+00 0.12850E-11 0.83214E-16 0.12658E-11 8 5 0.00000E+00 0.33258E-11 0.18393E-15 0.33201E-11 8 -5 0.00000E+00 0.33258E-11 0.17150E-15 0.33202E-11 8 7 0.00000E+00 0.11112E-12 0.22947E-16 0.95014E-13 8 -7 0.00000E+00 0.11112E-12 0.24478E-16 0.94841E-13 9 0 -0.15031E-07 0.00000E+00 -0.15042E-07 0.75148E-14 9 1 0.00000E+00 -0.27496E-07 -0.18804E-14 -0.27811E-07 9 -1 0.00000E+00 -0.27496E-07 -0.19290E-14 -0.27811E-07 9 3 0.00000E+00 -0.48838E-08 -0.15196E-14 -0.53386E-08 9 -3 0.00000E+00 -0.48838E-08 -0.16306E-14 -0.53386E-08 9 5 0.00000E+00 -0.25083E-08 -0.27756E-16 -0.22810E-08 9 -5 0.00000E+00 -0.25083E-08 0.11102E-15 -0.22810E-08 9 7 0.00000E+00 0.65398E-09 -0.13600E-14 0.86040E-09 9 -7 0.00000E+00 0.65398E-09 -0.12906E-14 0.86040E-09 9 9 0.00000E+00 0.32789E-08 -0.62450E-15 0.34373E-08 9 -9 0.00000E+00 0.32789E-08 -0.58287E-15 0.34373E-08 9 1 0.00000E+00 -0.27496E-07 -0.18804E-14 -0.27811E-07 9 -1 0.00000E+00 -0.27496E-07 -0.19290E-14 -0.27811E-07 9 2 -0.19158E-07 0.00000E+00 -0.19580E-07 -0.50307E-15 9 -2 -0.19158E-07 0.00000E+00 -0.19580E-07 -0.50047E-15 9 3 0.00000E+00 -0.48838E-08 -0.15196E-14 -0.53386E-08 9 -3 0.00000E+00 -0.48838E-08 -0.16306E-14 -0.53386E-08 9 5 0.00000E+00 -0.25083E-08 -0.27756E-16 -0.22810E-08 9 -5 0.00000E+00 -0.25083E-08 0.11102E-15 -0.22810E-08 9 7 0.00000E+00 0.65398E-09 -0.13600E-14 0.86040E-09 9 -7 0.00000E+00 0.65398E-09 -0.12906E-14 0.86040E-09 9 9 0.00000E+00 0.32789E-08 -0.62450E-15 0.34373E-08 9 -9 0.00000E+00 0.32789E-08 -0.58287E-15 0.34373E-08 9 1 0.00000E+00 -0.27496E-07 -0.18804E-14 -0.27811E-07 9 -1 0.00000E+00 -0.27496E-07 -0.19290E-14 -0.27811E-07 9 3 0.00000E+00 -0.48838E-08 -0.15196E-14 -0.53386E-08 9 -3 0.00000E+00 -0.48838E-08 -0.16306E-14 -0.53386E-08 9 4 -0.12537E-07 0.00000E+00 -0.12926E-07 0.10270E-14 9 -4 -0.12537E-07 0.00000E+00 -0.12926E-07 0.80491E-15 9 5 0.00000E+00 -0.25083E-08 -0.27756E-16 -0.22810E-08 9 -5 0.00000E+00 -0.25083E-08 0.11102E-15 -0.22810E-08 9 7 0.00000E+00 0.65398E-09 -0.13600E-14 0.86040E-09 9 -7 0.00000E+00 0.65398E-09 -0.12906E-14 0.86040E-09 9 9 0.00000E+00 0.32789E-08 -0.62450E-15 0.34373E-08 9 -9 0.00000E+00 0.32789E-08 -0.58287E-15 0.34373E-08 9 1 0.00000E+00 -0.27496E-07 -0.18804E-14 -0.27811E-07 9 -1 0.00000E+00 -0.27496E-07 -0.19290E-14 -0.27811E-07 9 3 0.00000E+00 -0.48838E-08 -0.15196E-14 -0.53386E-08 9 -3 0.00000E+00 -0.48838E-08 -0.16306E-14 -0.53386E-08 9 5 0.00000E+00 -0.25083E-08 -0.27756E-16 -0.22810E-08 9 -5 0.00000E+00 -0.25083E-08 0.11102E-15 -0.22810E-08 9 6 -0.96050E-08 0.00000E+00 -0.96515E-08 0.61409E-15 9 -6 -0.96050E-08 0.00000E+00 -0.96515E-08 0.56899E-15 9 7 0.00000E+00 0.65398E-09 -0.13600E-14 0.86040E-09 9 -7 0.00000E+00 0.65398E-09 -0.12906E-14 0.86040E-09 9 9 0.00000E+00 0.32789E-08 -0.62450E-15 0.34373E-08 9 -9 0.00000E+00 0.32789E-08 -0.58287E-15 0.34373E-08 9 1 0.00000E+00 -0.27496E-07 -0.18804E-14 -0.27811E-07 9 -1 0.00000E+00 -0.27496E-07 -0.19290E-14 -0.27811E-07 9 3 0.00000E+00 -0.48838E-08 -0.15196E-14 -0.53386E-08 9 -3 0.00000E+00 -0.48838E-08 -0.16306E-14 -0.53386E-08 9 5 0.00000E+00 -0.25083E-08 -0.27756E-16 -0.22810E-08 9 -5 0.00000E+00 -0.25083E-08 0.11102E-15 -0.22810E-08 9 7 0.00000E+00 0.65398E-09 -0.13600E-14 0.86040E-09 9 -7 0.00000E+00 0.65398E-09 -0.12906E-14 0.86040E-09 9 8 -0.82430E-08 0.00000E+00 -0.79365E-08 -0.22204E-15 9 -8 -0.82430E-08 0.00000E+00 -0.79365E-08 -0.15266E-15 9 9 0.00000E+00 0.32789E-08 -0.62450E-15 0.34373E-08 9 -9 0.00000E+00 0.32789E-08 -0.58287E-15 0.34373E-08 10 0 0.13225E-01 0.00000E+00 0.14416E-01 0.11524E-14 10 2 -0.45540E-06 0.00000E+00 -0.47132E-06 -0.34347E-15 10 -2 -0.45540E-06 0.00000E+00 -0.47132E-06 -0.34347E-15 10 4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 -4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 -6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 -8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 -10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 2 -0.45540E-06 0.00000E+00 -0.47132E-06 -0.34347E-15 10 -2 -0.45540E-06 0.00000E+00 -0.47132E-06 -0.34347E-15 10 4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 -4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 -6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 -8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 -10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 -4 -0.13325E-01 0.00000E+00 -0.14526E-01 -0.45757E-15 10 6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 -6 -0.13714E-05 0.00000E+00 -0.13764E-05 -0.40504E-15 10 8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 -8 -0.15860E-01 0.00000E+00 -0.17288E-01 -0.52219E-15 10 10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 -10 -0.10082E-05 0.00000E+00 -0.10317E-05 -0.58674E-15 10 1 0.00000E+00 -0.30842E-11 0.93433E-15 -0.32853E-11 10 -1 0.00000E+00 -0.30842E-11 0.93030E-15 -0.32853E-11 10 3 0.00000E+00 -0.84417E-12 0.28817E-15 -0.12457E-11 10 -3 0.00000E+00 -0.84417E-12 0.30150E-15 -0.12457E-11 10 5 0.00000E+00 -0.75557E-12 0.96762E-16 -0.10457E-11 10 -5 0.00000E+00 -0.75557E-12 0.10676E-15 -0.10457E-11 10 7 0.00000E+00 -0.13572E-11 0.62823E-15 -0.77936E-12 10 -7 0.00000E+00 -0.13572E-11 0.61836E-15 -0.77936E-12 10 9 0.00000E+00 -0.64143E-12 0.45817E-16 -0.70125E-12 10 -9 0.00000E+00 -0.64143E-12 0.38503E-16 -0.70123E-12 10 3 0.00000E+00 -0.84417E-12 0.28817E-15 -0.12457E-11 10 -3 0.00000E+00 -0.84417E-12 0.30150E-15 -0.12457E-11 10 5 0.00000E+00 -0.75557E-12 0.96762E-16 -0.10457E-11 10 -5 0.00000E+00 -0.75557E-12 0.10676E-15 -0.10457E-11 10 7 0.00000E+00 -0.13572E-11 0.62823E-15 -0.77936E-12 10 -7 0.00000E+00 -0.13572E-11 0.61836E-15 -0.77936E-12 10 9 0.00000E+00 -0.64143E-12 0.45817E-16 -0.70125E-12 10 -9 0.00000E+00 -0.64143E-12 0.38503E-16 -0.70123E-12 10 5 0.00000E+00 -0.75557E-12 0.96762E-16 -0.10457E-11 10 -5 0.00000E+00 -0.75557E-12 0.10676E-15 -0.10457E-11 10 7 0.00000E+00 -0.13572E-11 0.62823E-15 -0.77936E-12 10 -7 0.00000E+00 -0.13572E-11 0.61836E-15 -0.77936E-12 10 9 0.00000E+00 -0.64143E-12 0.45817E-16 -0.70125E-12 10 -9 0.00000E+00 -0.64143E-12 0.38503E-16 -0.70123E-12 multipole moments for atom type= 30 l m original plane wave 0 0 -0.36322E+00 0.00000E+00 0.15264E+01 -0.19082E-15 1 0 -0.20209E-04 0.00000E+00 -0.62658E-05 0.23315E-14 1 1 0.00000E+00 -0.48592E-07 -0.16376E-14 -0.25374E-06 1 -1 0.00000E+00 -0.48592E-07 -0.77716E-15 -0.25374E-06 2 0 0.42558E-05 0.00000E+00 0.48690E-05 0.56812E-16 2 2 0.36733E-06 0.00000E+00 -0.66489E-06 -0.68088E-16 2 -2 0.36733E-06 0.00000E+00 -0.66489E-06 -0.87820E-16 2 1 0.00000E+00 0.22416E-09 0.32613E-15 0.18378E-09 2 -1 0.00000E+00 0.22416E-09 0.30011E-15 0.18378E-09 3 0 0.32021E-05 0.00000E+00 0.27346E-05 0.69389E-15 3 2 -0.28839E-07 0.00000E+00 -0.22572E-07 0.13193E-14 3 -2 -0.28839E-07 0.00000E+00 -0.22572E-07 0.12681E-14 3 1 0.00000E+00 0.21644E-06 -0.77716E-15 0.94359E-07 3 -1 0.00000E+00 0.21644E-06 -0.59674E-15 0.94359E-07 3 3 0.00000E+00 0.32467E-06 -0.16653E-15 0.15684E-06 3 -3 0.00000E+00 0.32467E-06 -0.27756E-15 0.15684E-06 4 0 0.42019E-01 0.00000E+00 0.43871E-01 0.25674E-15 4 2 0.21936E-05 0.00000E+00 0.19011E-05 0.41633E-16 4 -2 0.21936E-05 0.00000E+00 0.19011E-05 0.45103E-16 4 4 0.25126E-01 0.00000E+00 0.26232E-01 0.29490E-16 4 -4 0.25126E-01 0.00000E+00 0.26232E-01 0.86736E-17 4 1 0.00000E+00 0.14650E-08 0.62450E-16 0.10556E-08 4 -1 0.00000E+00 0.14650E-08 0.86736E-16 0.10556E-08 4 3 0.00000E+00 0.14254E-08 0.12490E-15 0.12508E-08 4 -3 0.00000E+00 0.14254E-08 0.11102E-15 0.12508E-08 5 0 0.97343E-05 0.00000E+00 0.99005E-05 0.23037E-14 5 2 -0.14067E-06 0.00000E+00 -0.10653E-06 -0.99920E-15 5 -2 -0.14067E-06 0.00000E+00 -0.10653E-06 -0.21649E-14 5 4 -0.73129E-05 0.00000E+00 -0.73061E-05 -0.24980E-15 5 -4 -0.73129E-05 0.00000E+00 -0.73061E-05 -0.17625E-14 5 1 0.00000E+00 -0.53537E-06 -0.62450E-15 -0.52217E-06 5 -1 0.00000E+00 -0.53537E-06 -0.45797E-15 -0.52217E-06 5 3 0.00000E+00 -0.67953E-06 0.10825E-14 -0.65346E-06 5 -3 0.00000E+00 -0.67953E-06 0.17208E-14 -0.65346E-06 5 5 0.00000E+00 -0.10272E-05 0.24147E-14 -0.95281E-06 5 -5 0.00000E+00 -0.10272E-05 0.41148E-14 -0.95281E-06 6 0 -0.59812E-03 0.00000E+00 0.46325E-03 -0.13357E-15 6 2 -0.57155E-06 0.00000E+00 -0.45439E-06 -0.10387E-15 6 -2 -0.57155E-06 0.00000E+00 -0.45439E-06 -0.80881E-16 6 4 0.11223E-02 0.00000E+00 -0.86399E-03 -0.42826E-16 6 -4 0.11223E-02 0.00000E+00 -0.86399E-03 -0.62125E-16 6 6 -0.49817E-05 0.00000E+00 -0.49361E-05 -0.91940E-16 6 -6 -0.49817E-05 0.00000E+00 -0.49361E-05 -0.38164E-16 6 1 0.00000E+00 0.59009E-09 -0.44929E-15 0.75445E-09 6 -1 0.00000E+00 0.59009E-09 -0.44582E-15 0.75445E-09 6 3 0.00000E+00 -0.14547E-08 -0.24384E-15 -0.16968E-08 6 -3 0.00000E+00 -0.14547E-08 -0.24601E-15 -0.16968E-08 6 5 0.00000E+00 -0.14162E-08 0.20470E-15 -0.16123E-08 6 -5 0.00000E+00 -0.14162E-08 0.12143E-15 -0.16123E-08 7 0 0.41974E-05 0.00000E+00 0.43453E-05 -0.24937E-14 7 2 -0.10827E-05 0.00000E+00 -0.10885E-05 -0.10700E-13 7 -2 -0.10827E-05 0.00000E+00 -0.10885E-05 -0.79103E-14 7 4 0.60579E-05 0.00000E+00 0.63136E-05 -0.28311E-14 7 -4 0.60579E-05 0.00000E+00 0.63136E-05 -0.47184E-15 7 6 0.49930E-08 0.00000E+00 0.52246E-08 -0.16116E-14 7 -6 0.49930E-08 0.00000E+00 0.52246E-08 0.26819E-14 7 1 0.00000E+00 0.86447E-06 -0.32752E-14 0.86662E-06 7 -1 0.00000E+00 0.86447E-06 -0.34417E-14 0.86662E-06 7 3 0.00000E+00 0.12032E-05 -0.18735E-14 0.12079E-05 7 -3 0.00000E+00 0.12032E-05 -0.21996E-14 0.12079E-05 7 5 0.00000E+00 0.18860E-05 -0.79103E-15 0.18955E-05 7 -5 0.00000E+00 0.18860E-05 -0.14988E-14 0.18955E-05 7 7 0.00000E+00 0.31743E-05 0.16289E-14 0.31880E-05 7 -7 0.00000E+00 0.31743E-05 -0.12143E-16 0.31880E-05 8 0 -0.56558E-02 0.00000E+00 0.20959E-02 -0.94369E-15 8 2 0.60257E-05 0.00000E+00 0.81497E-05 -0.16317E-15 8 -2 0.60257E-05 0.00000E+00 0.81497E-05 -0.15884E-15 8 4 -0.21269E-02 0.00000E+00 0.78830E-03 0.11623E-15 8 -4 -0.21269E-02 0.00000E+00 0.78830E-03 0.13010E-15 8 6 0.45990E-05 0.00000E+00 0.63441E-05 -0.26715E-15 8 -6 0.45990E-05 0.00000E+00 0.63441E-05 -0.25327E-15 8 8 -0.32350E-02 0.00000E+00 0.12068E-02 0.13184E-15 8 -8 -0.32350E-02 0.00000E+00 0.12068E-02 0.34694E-17 8 1 0.00000E+00 0.24399E-08 -0.11623E-15 0.16165E-08 8 -1 0.00000E+00 0.24399E-08 -0.42501E-16 0.16165E-08 8 3 0.00000E+00 -0.11723E-07 -0.21858E-15 -0.11790E-07 8 -3 0.00000E+00 -0.11723E-07 -0.27062E-15 -0.11790E-07 8 5 0.00000E+00 0.55746E-08 0.75460E-16 0.53786E-08 8 -5 0.00000E+00 0.55746E-08 0.10929E-15 0.53786E-08 8 7 0.00000E+00 0.11676E-07 -0.46838E-16 0.11466E-07 8 -7 0.00000E+00 0.11676E-07 -0.23766E-15 0.11466E-07 integral of pseudo charge density inside the slab= 0.000000 0.000000 coulomb potential in the interstitial region: density-coulomb potential integrals interstitial : 1.3976159348E+01 muffin tin spheres : -2.9083744143E+04 total density-coulomb potenti -29069.7679833688 density-effective potential integrals for spin 1 interstitial : -6.6598096191E+00 muffin tin spheres : -3.0810316838E+04 total density-effective poten -3.0816976648E+04 charge density-energy density integrals interstitial : -1.7510706049E+01 muffin tin spheres : -1.3351888048E+03 total charge density-energy d -1.3526995109E+03 Updated energy parameters for spin: 1 Atom 1 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2086 Atom 1 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3266 Atom 1 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4681 Atom 1 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6322 Atom 2 2s branch from -1.59 to 2.14 htr. ; e_l = 0.2239 Atom 2 2p branch from -9.99 to 1.58 htr. ; e_l = 0.3087 Atom 2 3d branch from -9.99 to 3.41 htr. ; e_l = 0.5072 Atom 2 4f branch from -9.99 to 5.39 htr. ; e_l = 0.6676 Atom 3 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2086 Atom 3 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3266 Atom 3 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4681 Atom 3 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6322 Atom 4 3s branch from -8.95 to 0.00 htr. ; e_l = -0.4580 Atom 4 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0553 Atom 4 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2884 Atom 4 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4653 Atom 5 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4580 Atom 5 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0557 Atom 5 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2873 Atom 5 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4640 Atom 6 3s branch from -8.95 to 0.00 htr. ; e_l = -0.4580 Atom 6 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0553 Atom 6 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2884 Atom 6 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4653 Atom 7 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2086 Atom 7 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3266 Atom 7 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4681 Atom 7 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6322 Atom 8 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2078 Atom 8 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3258 Atom 8 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4673 Atom 8 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6314 Atom 9 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 9 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 9 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 9 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 10 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2086 Atom 10 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3266 Atom 10 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4681 Atom 10 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6322 Atom 11 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4583 Atom 11 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0560 Atom 11 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2870 Atom 11 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4637 Atom 12 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4580 Atom 12 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0557 Atom 12 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2873 Atom 12 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4640 Atom 13 3s branch from -8.95 to 0.00 htr. ; e_l = -0.4580 Atom 13 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0553 Atom 13 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2884 Atom 13 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4653 Atom 14 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4583 Atom 14 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0560 Atom 14 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2870 Atom 14 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4637 Atom 15 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2086 Atom 15 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3266 Atom 15 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4681 Atom 15 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6322 Atom 16 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2083 Atom 16 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3263 Atom 16 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4678 Atom 16 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6319 Atom 17 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 17 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 17 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 17 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 18 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4581 Atom 18 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0559 Atom 18 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2871 Atom 18 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4639 Atom 19 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4580 Atom 19 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0557 Atom 19 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2873 Atom 19 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4640 Atom 20 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4583 Atom 20 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0560 Atom 20 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2870 Atom 20 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4637 Atom 21 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 21 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 21 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 21 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 22 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2078 Atom 22 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3258 Atom 22 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4673 Atom 22 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6314 Atom 23 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4583 Atom 23 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0560 Atom 23 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2870 Atom 23 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4637 Atom 24 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 24 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 24 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 24 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 25 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2083 Atom 25 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3263 Atom 25 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4678 Atom 25 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6319 Atom 26 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4583 Atom 26 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0560 Atom 26 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2870 Atom 26 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4637 Atom 27 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4581 Atom 27 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0559 Atom 27 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2871 Atom 27 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4639 Atom 28 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 28 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 28 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 28 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 29 3s branch from -1.75 to 2.55 htr. ; e_l = 0.2084 Atom 29 3p branch from -0.69 to 2.86 htr. ; e_l = 0.3264 Atom 29 3d branch from -9.99 to 2.65 htr. ; e_l = 0.4679 Atom 29 4f branch from -9.99 to 4.75 htr. ; e_l = 0.6320 Atom 30 3s branch from -8.94 to 0.00 htr. ; e_l = -0.4581 Atom 30 3p branch from -6.70 to 0.61 htr. ; e_l = -0.0559 Atom 30 3d branch from -9.99 to 1.44 htr. ; e_l = 0.2871 Atom 30 4f branch from -9.99 to 3.73 htr. ; e_l = 0.4639 fermi energy and band-weighting factors: at 0.25000 0.25000 0.25000 0.500000 193 eigenvalues : -0.456203 -0.451148 -0.451148 -0.451026 -0.447224 -0.447224 -0.447160 -0.444616 -0.444179 -0.444179 -0.444176 -0.442279 -0.442279 -0.442264 -0.442087 -0.442079 -0.442079 -0.441670 -0.441670 -0.441469 -0.440052 -0.440007 -0.440007 -0.439566 -0.439566 -0.439435 -0.439135 -0.439030 -0.439030 -0.438987 -0.438959 -0.438959 -0.061794 -0.061471 -0.061471 -0.056532 -0.052203 -0.052073 -0.052073 -0.050498 -0.050498 -0.050264 -0.049757 -0.049757 -0.049641 -0.049571 -0.049479 -0.049479 -0.045797 -0.045642 -0.045642 -0.045214 -0.045098 -0.045098 -0.043082 -0.043082 -0.042941 -0.039948 -0.039857 -0.039857 -0.027515 -0.027515 -0.026835 -0.026766 -0.026766 -0.026733 -0.024845 -0.024452 -0.024452 -0.022402 -0.022228 -0.022228 -0.014744 -0.014549 -0.014549 -0.013348 -0.013128 -0.013128 -0.012877 -0.012783 -0.012783 -0.008692 -0.008265 -0.008237 -0.008237 -0.008131 -0.008131 -0.006747 -0.006746 -0.006486 -0.004481 -0.004138 -0.004138 -0.002622 -0.002622 -0.002476 -0.000686 -0.000686 -0.000463 0.000084 0.000084 0.000181 0.000739 0.000822 0.000822 0.001462 0.001562 0.001562 0.001614 0.001731 0.001731 0.001940 0.003433 0.003534 0.003534 0.007430 0.007430 0.008790 0.008790 0.008852 0.009118 0.009178 0.009178 0.010187 0.010359 0.010359 0.016079 0.016079 0.247495 0.285928 0.286125 0.286125 0.292780 0.304118 0.304118 0.304698 0.308645 0.308645 0.309556 0.314648 0.317038 0.317038 0.322477 0.324274 0.324274 0.328363 0.329308 0.329308 0.331879 0.331880 0.335675 0.335830 0.335894 0.336141 0.336141 0.339740 0.339741 0.343772 0.343773 0.344041 0.345272 0.345479 0.345480 0.346019 0.346262 0.346263 0.366354 0.368261 0.368261 0.368569 0.368590 0.368590 0.376638 0.377311 0.377312 0.381957 0.382632 0.382632 0.385841 0.386109 0.386166 0.386166 0.386764 0.386764 0.387928 0.388301 0.388302 0.390568 0.390568 0.392067 0.394766 0.394766 0.394958 at 0.25000 0.25000 -0.25000 0.500000 193 eigenvalues : -0.456203 -0.451148 -0.451148 -0.451026 -0.447224 -0.447224 -0.447160 -0.444616 -0.444179 -0.444179 -0.444176 -0.442279 -0.442279 -0.442264 -0.442087 -0.442079 -0.442079 -0.441670 -0.441670 -0.441469 -0.440052 -0.440007 -0.440007 -0.439566 -0.439566 -0.439435 -0.439135 -0.439030 -0.439030 -0.438987 -0.438959 -0.438959 -0.061794 -0.061471 -0.061471 -0.056532 -0.052203 -0.052073 -0.052073 -0.050498 -0.050498 -0.050264 -0.049757 -0.049757 -0.049641 -0.049571 -0.049479 -0.049479 -0.045797 -0.045642 -0.045642 -0.045214 -0.045098 -0.045098 -0.043082 -0.043082 -0.042941 -0.039948 -0.039857 -0.039857 -0.027515 -0.027515 -0.026835 -0.026766 -0.026766 -0.026733 -0.024845 -0.024452 -0.024452 -0.022402 -0.022228 -0.022228 -0.014744 -0.014549 -0.014549 -0.013348 -0.013128 -0.013128 -0.012877 -0.012783 -0.012783 -0.008692 -0.008265 -0.008237 -0.008237 -0.008131 -0.008131 -0.006747 -0.006746 -0.006486 -0.004481 -0.004138 -0.004138 -0.002622 -0.002622 -0.002476 -0.000686 -0.000686 -0.000463 0.000084 0.000084 0.000181 0.000739 0.000822 0.000822 0.001462 0.001562 0.001562 0.001614 0.001731 0.001731 0.001940 0.003433 0.003534 0.003534 0.007430 0.007430 0.008790 0.008790 0.008852 0.009118 0.009177 0.009178 0.010187 0.010359 0.010359 0.016079 0.016079 0.247495 0.285928 0.286125 0.286125 0.292780 0.304118 0.304118 0.304698 0.308645 0.308645 0.309556 0.314648 0.317038 0.317038 0.322477 0.324274 0.324274 0.328363 0.329308 0.329308 0.331879 0.331880 0.335675 0.335830 0.335894 0.336141 0.336141 0.339740 0.339741 0.343772 0.343773 0.344041 0.345272 0.345479 0.345480 0.346019 0.346262 0.346263 0.366354 0.368260 0.368261 0.368569 0.368590 0.368590 0.376638 0.377311 0.377312 0.381957 0.382632 0.382632 0.385841 0.386109 0.386166 0.386166 0.386764 0.386764 0.387928 0.388301 0.388302 0.390568 0.390568 0.392067 0.394766 0.394766 0.394958 FERMIE: first approx. to ef (T=0) : 0.016079 htr (energy of the highest occ. eigenvalue) number of occ. states (T=0) : 256 first approx. to seigv (T=0) :-31.813325 htr sum of weights of occ. states :128.000000 sum of semicore eigenvalues : 0.000000 htr sum of semicore charge : 0.000000 e FERHIS: Fermi-Energy by histogram: bandgap : 0.231416 htr charge neutrality (T=0) : 0.000000 (zero if the highest occ. eigenvalue is "entirely" occupied) no eigenvalues within 8 tkb of ef reverts to the t=0 k method. number of occ. states : 256 sum of the valence weights : 128.000000 entropy : 0.000000 *kb htr/K = 0.00000 htr/K sum of val. single particle energies: -31.8133246335 htr valence density: spin= 1 wavefunction parameters for atom type 1: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20864 6.5170019E-01 4.2974336E-02 2 -1.7199620E-01 -7.0724148E-01 2 5.1731545E-02 4.5351799E-01 1 0.32664 -6.4846938E-01 -2.5006285E-01 1 3.3754302E-02 7.1243090E-01 1 2.3369542E-01 4.5354893E-01 2 0.46811 7.1105017E-01 2.6126487E-01 0 -1.9513229E-01 -7.0953099E-01 1 3.9542390E-02 4.5353092E-01 3 0.63223 8.8238706E-01 8.5320005E-01 0 -1.1442595E-01 -6.2461769E-01 1 1.0520236E-02 4.5352634E-01 4 0.63223 1.0197884E+00 1.5888197E+00 0 -7.9298849E-02 -5.6826174E-01 1 4.2047461E-03 4.5351517E-01 5 0.63223 1.1326820E+00 2.3797398E+00 0 -6.0114127E-02 -5.2667684E-01 1 2.0867883E-03 4.5350138E-01 6 0.63223 1.2317483E+00 3.2292001E+00 0 -4.7927122E-02 -4.9381123E-01 1 1.1714696E-03 4.5348486E-01 7 0.63223 1.3215259E+00 4.1361155E+00 0 -3.9506393E-02 -4.6678514E-01 1 7.1405774E-04 4.5346563E-01 8 0.63223 1.4044489E+00 5.0983964E+00 0 -3.3358844E-02 -4.4396077E-01 1 4.6213287E-04 4.5344361E-01 9 0.63223 1.4820101E+00 6.1137868E+00 0 -2.8690236E-02 -4.2430546E-01 1 3.1318592E-04 4.5341900E-01 10 0.63223 1.5552084E+00 7.1801142E+00 0 -2.5036936E-02 -4.0712208E-01 1 2.2018378E-04 4.5339160E-01 wavefunction parameters for atom type 2: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.22385 -6.3421732E-01 2.5322718E-02 1 2.1606750E-01 7.4176474E-01 1 6.4193774E-02 4.7591146E-01 1 0.30871 5.7398393E-01 -7.9736093E-02 0 -3.1615315E-01 -7.8523430E-01 1 1.1273281E-01 4.7592068E-01 2 0.50721 7.9242611E-01 4.1665689E-01 0 -1.5912713E-01 -6.8425461E-01 1 2.2038133E-02 4.7591980E-01 3 0.66763 9.3853869E-01 1.0008256E+00 0 -1.0526723E-01 -6.1933530E-01 1 7.9532358E-03 4.7591600E-01 4 0.66763 1.0709026E+00 1.7597183E+00 0 -7.5446885E-02 -5.6837051E-01 1 3.4661191E-03 4.7590418E-01 5 0.66763 1.1834579E+00 2.5867693E+00 0 -5.7987297E-02 -5.2886462E-01 1 1.7820680E-03 4.7588925E-01 6 0.66763 1.2836503E+00 3.4800916E+00 0 -4.6567344E-02 -4.9696551E-01 1 1.0189012E-03 4.7587129E-01 7 0.66763 1.3751362E+00 4.4367151E+00 0 -3.8554357E-02 -4.7042977E-01 1 6.2793017E-04 4.7585030E-01 8 0.66763 1.4600243E+00 5.4536011E+00 0 -3.2649645E-02 -4.4785854E-01 1 4.0935827E-04 4.7582620E-01 9 0.66763 1.5396635E+00 6.5279112E+00 0 -2.8137503E-02 -4.2832629E-01 1 2.7884874E-04 4.7579924E-01 10 0.66763 1.6149815E+00 7.6570685E+00 0 -2.4590956E-02 -4.1118968E-01 1 1.9678718E-04 4.7576912E-01 wavefunction parameters for atom type 3: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20864 6.5170057E-01 4.2975859E-02 2 -1.7199605E-01 -7.0724146E-01 2 5.1731522E-02 4.5351799E-01 1 0.32664 -6.4846963E-01 -2.5006434E-01 1 3.3753808E-02 7.1243052E-01 1 2.3369596E-01 4.5354893E-01 2 0.46811 7.1105066E-01 2.6126673E-01 0 -1.9513210E-01 -7.0953095E-01 1 3.9542312E-02 4.5353092E-01 3 0.63223 8.8238738E-01 8.5320179E-01 0 -1.1442588E-01 -6.2461763E-01 1 1.0520222E-02 4.5352635E-01 4 0.63223 1.0197886E+00 1.5888213E+00 0 -7.9298815E-02 -5.6826169E-01 1 4.2047420E-03 4.5351517E-01 5 0.63223 1.1326822E+00 2.3797413E+00 0 -6.0114107E-02 -5.2667679E-01 1 2.0867867E-03 4.5350138E-01 6 0.63223 1.2317484E+00 3.2292015E+00 0 -4.7927109E-02 -4.9381119E-01 1 1.1714690E-03 4.5348486E-01 7 0.63223 1.3215260E+00 4.1361168E+00 0 -3.9506385E-02 -4.6678511E-01 1 7.1405739E-04 4.5346563E-01 8 0.63223 1.4044490E+00 5.0983976E+00 0 -3.3358838E-02 -4.4396074E-01 1 4.6213269E-04 4.5344361E-01 9 0.63223 1.4820102E+00 6.1137880E+00 0 -2.8690232E-02 -4.2430544E-01 1 3.1318581E-04 4.5341900E-01 10 0.63223 1.5552084E+00 7.1801153E+00 0 -2.5036933E-02 -4.0712206E-01 1 2.2018371E-04 4.5339160E-01 wavefunction parameters for atom type 4: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45798 2.7464007E-01 -3.2801521E-01 2 -5.5967368E-01 -8.4992781E-01 2 3.9635035E-01 4.1700571E-01 1 -0.05526 -3.5818450E-01 2.7334142E-01 1 4.6820927E-01 8.0697809E-01 2 2.8350578E-01 4.1702803E-01 2 0.28845 5.4834783E-01 3.5430847E-02 0 -3.2106931E-01 -7.8126217E-01 1 1.4433238E-01 4.1702766E-01 3 0.46529 7.9809024E-01 6.6905932E-01 0 -1.3140299E-01 -6.3267972E-01 1 1.6906244E-02 4.1701912E-01 4 0.46529 9.4314816E-01 1.3631115E+00 0 -8.5306755E-02 -5.6543754E-01 1 5.7323157E-03 4.1700876E-01 5 0.46529 1.0549452E+00 2.0902461E+00 0 -6.3188043E-02 -5.2047747E-01 1 2.6756369E-03 4.1699666E-01 6 0.46529 1.1507713E+00 2.8639051E+00 0 -4.9836534E-02 -4.8637780E-01 1 1.4582830E-03 4.1698250E-01 7 0.46529 1.2366550E+00 3.6862927E+00 0 -4.0841504E-02 -4.5891522E-01 1 8.7449750E-04 4.1696605E-01 8 0.46529 1.3155065E+00 4.5568494E+00 0 -3.4367071E-02 -4.3599381E-01 1 5.6043364E-04 4.1694713E-01 wavefunction parameters for atom type 5: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45797 2.7491930E-01 -3.2791704E-01 2 -5.5933250E-01 -8.4967143E-01 2 3.9589420E-01 4.1700573E-01 1 -0.05573 -3.5860151E-01 2.7297572E-01 1 4.6778482E-01 8.0684022E-01 2 2.8300166E-01 4.1702802E-01 2 0.28725 5.4881280E-01 3.6191719E-02 0 -3.2060866E-01 -7.8101496E-01 1 1.4390175E-01 4.1702763E-01 3 0.46402 7.9821915E-01 6.6946851E-01 0 -1.3134515E-01 -6.3259638E-01 1 1.6888410E-02 4.1701911E-01 4 0.46402 9.4321314E-01 1.3633935E+00 0 -8.5288044E-02 -5.6539703E-01 1 5.7291193E-03 4.1700874E-01 5 0.46402 1.0549851E+00 2.0904608E+00 0 -6.3179763E-02 -5.2045423E-01 1 2.6747129E-03 4.1699665E-01 6 0.46402 1.1507983E+00 2.8640771E+00 0 -4.9832248E-02 -4.8636317E-01 1 1.4579441E-03 4.1698249E-01 7 0.46402 1.2366744E+00 3.6864351E+00 0 -4.0839057E-02 -4.5890542E-01 1 8.7435316E-04 4.1696605E-01 8 0.46402 1.3155211E+00 4.5569700E+00 0 -3.4365573E-02 -4.3598695E-01 1 5.6036531E-04 4.1694712E-01 wavefunction parameters for atom type 6: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45798 2.7464002E-01 -3.2801523E-01 2 -5.5967374E-01 -8.4992786E-01 2 3.9635044E-01 4.1700571E-01 1 -0.05526 -3.5818443E-01 2.7334149E-01 1 4.6820935E-01 8.0697811E-01 2 2.8350588E-01 4.1702803E-01 2 0.28845 5.4834775E-01 3.5430719E-02 0 -3.2106939E-01 -7.8126222E-01 1 1.4433246E-01 4.1702766E-01 3 0.46529 7.9809022E-01 6.6905925E-01 0 -1.3140300E-01 -6.3267974E-01 1 1.6906247E-02 4.1701912E-01 4 0.46529 9.4314815E-01 1.3631114E+00 0 -8.5306759E-02 -5.6543754E-01 1 5.7323163E-03 4.1700876E-01 5 0.46529 1.0549452E+00 2.0902460E+00 0 -6.3188045E-02 -5.2047747E-01 1 2.6756370E-03 4.1699666E-01 6 0.46529 1.1507713E+00 2.8639051E+00 0 -4.9836534E-02 -4.8637780E-01 1 1.4582831E-03 4.1698250E-01 7 0.46529 1.2366550E+00 3.6862927E+00 0 -4.0841504E-02 -4.5891522E-01 1 8.7449752E-04 4.1696605E-01 8 0.46529 1.3155065E+00 4.5568494E+00 0 -3.4367071E-02 -4.3599381E-01 1 5.6043365E-04 4.1694713E-01 wavefunction parameters for atom type 7: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20864 6.5170019E-01 4.2974325E-02 2 -1.7199620E-01 -7.0724148E-01 2 5.1731545E-02 4.5351799E-01 1 0.32664 -6.4846938E-01 -2.5006284E-01 1 3.3754309E-02 7.1243091E-01 1 2.3369541E-01 4.5354893E-01 2 0.46811 7.1105017E-01 2.6126486E-01 0 -1.9513229E-01 -7.0953099E-01 1 3.9542391E-02 4.5353092E-01 3 0.63223 8.8238706E-01 8.5320004E-01 0 -1.1442595E-01 -6.2461770E-01 1 1.0520236E-02 4.5352634E-01 4 0.63223 1.0197884E+00 1.5888197E+00 0 -7.9298850E-02 -5.6826174E-01 1 4.2047462E-03 4.5351517E-01 5 0.63223 1.1326820E+00 2.3797398E+00 0 -6.0114127E-02 -5.2667684E-01 1 2.0867883E-03 4.5350138E-01 6 0.63223 1.2317483E+00 3.2292001E+00 0 -4.7927122E-02 -4.9381123E-01 1 1.1714697E-03 4.5348486E-01 7 0.63223 1.3215259E+00 4.1361155E+00 0 -3.9506393E-02 -4.6678514E-01 1 7.1405774E-04 4.5346563E-01 8 0.63223 1.4044489E+00 5.0983964E+00 0 -3.3358844E-02 -4.4396077E-01 1 4.6213288E-04 4.5344361E-01 9 0.63223 1.4820101E+00 6.1137868E+00 0 -2.8690236E-02 -4.2430546E-01 1 3.1318592E-04 4.5341900E-01 10 0.63223 1.5552084E+00 7.1801142E+00 0 -2.5036936E-02 -4.0712208E-01 1 2.2018378E-04 4.5339160E-01 wavefunction parameters for atom type 8: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20778 6.5168429E-01 4.2913812E-02 2 -1.7200436E-01 -7.0724330E-01 2 5.1731235E-02 4.5351799E-01 1 0.32579 -6.4846385E-01 -2.4999940E-01 1 3.3791547E-02 7.1244803E-01 1 2.3364671E-01 4.5354893E-01 2 0.46726 7.1103035E-01 2.6119619E-01 0 -1.9514028E-01 -7.0953486E-01 1 3.9545859E-02 4.5353093E-01 3 0.63139 8.8237464E-01 8.5313880E-01 0 -1.1442882E-01 -6.2462131E-01 1 1.0520815E-02 4.5352634E-01 4 0.63139 1.0197796E+00 1.5887653E+00 0 -7.9300233E-02 -5.6826457E-01 1 4.2049096E-03 4.5351517E-01 5 0.63139 1.1326753E+00 2.3796909E+00 0 -6.0114918E-02 -5.2667903E-01 1 2.0868501E-03 4.5350138E-01 6 0.63139 1.2317429E+00 3.2291557E+00 0 -4.7927621E-02 -4.9381296E-01 1 1.1714974E-03 4.5348486E-01 7 0.63139 1.3215215E+00 4.1360751E+00 0 -3.9506729E-02 -4.6678653E-01 1 7.1407163E-04 4.5346564E-01 8 0.63139 1.4044453E+00 5.0983593E+00 0 -3.3359080E-02 -4.4396190E-01 1 4.6214044E-04 4.5344361E-01 9 0.63139 1.4820070E+00 6.1137528E+00 0 -2.8690408E-02 -4.2430640E-01 1 3.1319030E-04 4.5341900E-01 10 0.63139 1.5552057E+00 7.1800828E+00 0 -2.5037064E-02 -4.0712286E-01 1 2.2018644E-04 4.5339160E-01 wavefunction parameters for atom type 9: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169677E-01 4.2966860E-02 2 -1.7199714E-01 -7.0724328E-01 2 5.1732226E-02 4.5351799E-01 1 0.32644 -6.4846577E-01 -2.5005748E-01 1 3.3753715E-02 7.1243437E-01 1 2.3369910E-01 4.5354893E-01 2 0.46790 7.1104610E-01 2.6125416E-01 0 -1.9513390E-01 -7.0953271E-01 1 3.9542970E-02 4.5353092E-01 3 0.63203 8.8238453E-01 8.5319182E-01 0 -1.1442669E-01 -6.2461913E-01 1 1.0520372E-02 4.5352634E-01 4 0.63203 1.0197868E+00 1.5888138E+00 0 -7.9299223E-02 -5.6826275E-01 1 4.2047892E-03 4.5351517E-01 5 0.63203 1.1326809E+00 2.3797357E+00 0 -6.0114333E-02 -5.2667753E-01 1 2.0868050E-03 4.5350138E-01 6 0.63203 1.2317476E+00 3.2291974E+00 0 -4.7927242E-02 -4.9381171E-01 1 1.1714770E-03 4.5348486E-01 7 0.63203 1.3215254E+00 4.1361138E+00 0 -3.9506466E-02 -4.6678548E-01 1 7.1406124E-04 4.5346563E-01 8 0.63203 1.4044486E+00 5.0983955E+00 0 -3.3358889E-02 -4.4396100E-01 1 4.6213464E-04 4.5344361E-01 9 0.63203 1.4820099E+00 6.1137866E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318686E-04 4.5341900E-01 10 0.63203 1.5552083E+00 7.1801144E+00 0 -2.5036954E-02 -4.0712219E-01 1 2.2018429E-04 4.5339160E-01 wavefunction parameters for atom type 10: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20864 6.5170027E-01 4.2974633E-02 2 -1.7199615E-01 -7.0724147E-01 2 5.1731548E-02 4.5351799E-01 1 0.32664 -6.4846940E-01 -2.5006317E-01 1 3.3754088E-02 7.1243082E-01 1 2.3369571E-01 4.5354893E-01 2 0.46811 7.1105027E-01 2.6126520E-01 0 -1.9513224E-01 -7.0953097E-01 1 3.9542372E-02 4.5353092E-01 3 0.63223 8.8238712E-01 8.5320034E-01 0 -1.1442593E-01 -6.2461768E-01 1 1.0520233E-02 4.5352634E-01 4 0.63223 1.0197885E+00 1.5888199E+00 0 -7.9298842E-02 -5.6826173E-01 1 4.2047453E-03 4.5351517E-01 5 0.63223 1.1326820E+00 2.3797401E+00 0 -6.0114123E-02 -5.2667682E-01 1 2.0867880E-03 4.5350138E-01 6 0.63223 1.2317483E+00 3.2292003E+00 0 -4.7927119E-02 -4.9381122E-01 1 1.1714695E-03 4.5348486E-01 7 0.63223 1.3215259E+00 4.1361157E+00 0 -3.9506392E-02 -4.6678513E-01 1 7.1405767E-04 4.5346563E-01 8 0.63223 1.4044489E+00 5.0983965E+00 0 -3.3358843E-02 -4.4396076E-01 1 4.6213284E-04 4.5344361E-01 9 0.63223 1.4820101E+00 6.1137870E+00 0 -2.8690235E-02 -4.2430546E-01 1 3.1318590E-04 4.5341900E-01 10 0.63223 1.5552084E+00 7.1801143E+00 0 -2.5036935E-02 -4.0712207E-01 1 2.2018376E-04 4.5339160E-01 wavefunction parameters for atom type 11: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45825 2.7491822E-01 -3.2791751E-01 2 -5.5933371E-01 -8.4967236E-01 2 3.9589578E-01 4.1700573E-01 1 -0.05601 -3.5859985E-01 2.7297729E-01 1 4.6778639E-01 8.0684070E-01 2 2.8300350E-01 4.1702802E-01 2 0.28698 5.4881089E-01 3.6188467E-02 0 -3.2061046E-01 -7.8101590E-01 1 1.4390341E-01 4.1702763E-01 3 0.46374 7.9821857E-01 6.6946664E-01 0 -1.3134540E-01 -6.3259675E-01 1 1.6888486E-02 4.1701911E-01 4 0.46374 9.4321284E-01 1.3633922E+00 0 -8.5288128E-02 -5.6539722E-01 1 5.7291335E-03 4.1700874E-01 5 0.46374 1.0549849E+00 2.0904598E+00 0 -6.3179801E-02 -5.2045434E-01 1 2.6747171E-03 4.1699665E-01 6 0.46374 1.1507981E+00 2.8640763E+00 0 -4.9832268E-02 -4.8636324E-01 1 1.4579457E-03 4.1698249E-01 7 0.46374 1.2366743E+00 3.6864344E+00 0 -4.0839068E-02 -4.5890546E-01 1 8.7435384E-04 4.1696605E-01 8 0.46374 1.3155210E+00 4.5569695E+00 0 -3.4365580E-02 -4.3598698E-01 1 5.6036564E-04 4.1694712E-01 wavefunction parameters for atom type 12: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45797 2.7491930E-01 -3.2791704E-01 2 -5.5933250E-01 -8.4967143E-01 2 3.9589420E-01 4.1700573E-01 1 -0.05573 -3.5860151E-01 2.7297573E-01 1 4.6778482E-01 8.0684022E-01 2 2.8300166E-01 4.1702802E-01 2 0.28725 5.4881280E-01 3.6191704E-02 0 -3.2060866E-01 -7.8101496E-01 1 1.4390176E-01 4.1702763E-01 3 0.46402 7.9821915E-01 6.6946850E-01 0 -1.3134515E-01 -6.3259639E-01 1 1.6888410E-02 4.1701911E-01 4 0.46402 9.4321314E-01 1.3633935E+00 0 -8.5288044E-02 -5.6539703E-01 1 5.7291193E-03 4.1700874E-01 5 0.46402 1.0549851E+00 2.0904608E+00 0 -6.3179763E-02 -5.2045423E-01 1 2.6747129E-03 4.1699665E-01 6 0.46402 1.1507983E+00 2.8640771E+00 0 -4.9832248E-02 -4.8636317E-01 1 1.4579442E-03 4.1698249E-01 7 0.46402 1.2366744E+00 3.6864351E+00 0 -4.0839057E-02 -4.5890542E-01 1 8.7435316E-04 4.1696605E-01 8 0.46402 1.3155211E+00 4.5569700E+00 0 -3.4365573E-02 -4.3598695E-01 1 5.6036532E-04 4.1694712E-01 wavefunction parameters for atom type 13: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45798 2.7464002E-01 -3.2801523E-01 2 -5.5967374E-01 -8.4992786E-01 2 3.9635043E-01 4.1700571E-01 1 -0.05526 -3.5818443E-01 2.7334149E-01 1 4.6820934E-01 8.0697811E-01 2 2.8350587E-01 4.1702803E-01 2 0.28845 5.4834775E-01 3.5430713E-02 0 -3.2106939E-01 -7.8126222E-01 1 1.4433246E-01 4.1702766E-01 3 0.46529 7.9809022E-01 6.6905925E-01 0 -1.3140300E-01 -6.3267974E-01 1 1.6906247E-02 4.1701912E-01 4 0.46529 9.4314815E-01 1.3631114E+00 0 -8.5306759E-02 -5.6543754E-01 1 5.7323163E-03 4.1700876E-01 5 0.46529 1.0549452E+00 2.0902460E+00 0 -6.3188045E-02 -5.2047747E-01 1 2.6756370E-03 4.1699666E-01 6 0.46529 1.1507713E+00 2.8639051E+00 0 -4.9836534E-02 -4.8637780E-01 1 1.4582831E-03 4.1698250E-01 7 0.46529 1.2366550E+00 3.6862927E+00 0 -4.0841504E-02 -4.5891522E-01 1 8.7449753E-04 4.1696605E-01 8 0.46529 1.3155065E+00 4.5568494E+00 0 -3.4367072E-02 -4.3599381E-01 1 5.6043365E-04 4.1694713E-01 wavefunction parameters for atom type 14: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45825 2.7491818E-01 -3.2791752E-01 2 -5.5933376E-01 -8.4967240E-01 2 3.9589585E-01 4.1700573E-01 1 -0.05601 -3.5859980E-01 2.7297734E-01 1 4.6778646E-01 8.0684073E-01 2 2.8300358E-01 4.1702802E-01 2 0.28698 5.4881083E-01 3.6188371E-02 0 -3.2061052E-01 -7.8101593E-01 1 1.4390347E-01 4.1702763E-01 3 0.46374 7.9821856E-01 6.6946660E-01 0 -1.3134541E-01 -6.3259676E-01 1 1.6888488E-02 4.1701911E-01 4 0.46374 9.4321283E-01 1.3633922E+00 0 -8.5288130E-02 -5.6539722E-01 1 5.7291339E-03 4.1700874E-01 5 0.46374 1.0549849E+00 2.0904598E+00 0 -6.3179802E-02 -5.2045434E-01 1 2.6747172E-03 4.1699665E-01 6 0.46374 1.1507981E+00 2.8640763E+00 0 -4.9832269E-02 -4.8636324E-01 1 1.4579458E-03 4.1698249E-01 7 0.46374 1.2366743E+00 3.6864344E+00 0 -4.0839068E-02 -4.5890547E-01 1 8.7435385E-04 4.1696605E-01 8 0.46374 1.3155210E+00 4.5569694E+00 0 -3.4365580E-02 -4.3598698E-01 1 5.6036565E-04 4.1694712E-01 wavefunction parameters for atom type 15: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20864 6.5170019E-01 4.2974327E-02 2 -1.7199620E-01 -7.0724148E-01 2 5.1731545E-02 4.5351799E-01 1 0.32664 -6.4846938E-01 -2.5006284E-01 1 3.3754310E-02 7.1243091E-01 1 2.3369541E-01 4.5354893E-01 2 0.46811 7.1105017E-01 2.6126486E-01 0 -1.9513229E-01 -7.0953099E-01 1 3.9542391E-02 4.5353092E-01 3 0.63223 8.8238706E-01 8.5320004E-01 0 -1.1442595E-01 -6.2461770E-01 1 1.0520236E-02 4.5352634E-01 4 0.63223 1.0197884E+00 1.5888197E+00 0 -7.9298850E-02 -5.6826174E-01 1 4.2047461E-03 4.5351517E-01 5 0.63223 1.1326820E+00 2.3797398E+00 0 -6.0114127E-02 -5.2667684E-01 1 2.0867883E-03 4.5350138E-01 6 0.63223 1.2317483E+00 3.2292001E+00 0 -4.7927122E-02 -4.9381123E-01 1 1.1714697E-03 4.5348486E-01 7 0.63223 1.3215259E+00 4.1361155E+00 0 -3.9506393E-02 -4.6678514E-01 1 7.1405774E-04 4.5346563E-01 8 0.63223 1.4044489E+00 5.0983964E+00 0 -3.3358844E-02 -4.4396077E-01 1 4.6213287E-04 4.5344361E-01 9 0.63223 1.4820101E+00 6.1137868E+00 0 -2.8690236E-02 -4.2430546E-01 1 3.1318592E-04 4.5341900E-01 10 0.63223 1.5552084E+00 7.1801142E+00 0 -2.5036936E-02 -4.0712208E-01 1 2.2018378E-04 4.5339160E-01 wavefunction parameters for atom type 16: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20832 6.5169653E-01 4.2965148E-02 2 -1.7199740E-01 -7.0724311E-01 2 5.1732106E-02 4.5351799E-01 1 0.32633 -6.4846606E-01 -2.5005531E-01 1 3.3755619E-02 7.1243467E-01 1 2.3369617E-01 4.5354893E-01 2 0.46779 7.1104576E-01 2.6125256E-01 0 -1.9513404E-01 -7.0953266E-01 1 3.9543051E-02 4.5353092E-01 3 0.63192 8.8238433E-01 8.5319022E-01 0 -1.1442672E-01 -6.2461910E-01 1 1.0520380E-02 4.5352634E-01 4 0.63192 1.0197867E+00 1.5888122E+00 0 -7.9299233E-02 -5.6826274E-01 1 4.2047906E-03 4.5351517E-01 5 0.63192 1.1326808E+00 2.3797341E+00 0 -6.0114340E-02 -5.2667753E-01 1 2.0868055E-03 4.5350138E-01 6 0.63192 1.2317474E+00 3.2291958E+00 0 -4.7927248E-02 -4.9381172E-01 1 1.1714772E-03 4.5348486E-01 7 0.63192 1.3215253E+00 4.1361123E+00 0 -3.9506471E-02 -4.6678549E-01 1 7.1406137E-04 4.5346563E-01 8 0.63192 1.4044485E+00 5.0983940E+00 0 -3.3358893E-02 -4.4396102E-01 1 4.6213474E-04 4.5344361E-01 9 0.63192 1.4820098E+00 6.1137851E+00 0 -2.8690269E-02 -4.2430565E-01 1 3.1318693E-04 4.5341900E-01 10 0.63192 1.5552082E+00 7.1801130E+00 0 -2.5036958E-02 -4.0712221E-01 1 2.2018434E-04 4.5339160E-01 wavefunction parameters for atom type 17: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169677E-01 4.2966859E-02 2 -1.7199714E-01 -7.0724328E-01 2 5.1732226E-02 4.5351799E-01 1 0.32644 -6.4846577E-01 -2.5005748E-01 1 3.3753715E-02 7.1243437E-01 1 2.3369910E-01 4.5354893E-01 2 0.46790 7.1104610E-01 2.6125416E-01 0 -1.9513390E-01 -7.0953271E-01 1 3.9542970E-02 4.5353092E-01 3 0.63203 8.8238453E-01 8.5319182E-01 0 -1.1442669E-01 -6.2461913E-01 1 1.0520372E-02 4.5352634E-01 4 0.63203 1.0197868E+00 1.5888138E+00 0 -7.9299223E-02 -5.6826275E-01 1 4.2047892E-03 4.5351517E-01 5 0.63203 1.1326809E+00 2.3797357E+00 0 -6.0114333E-02 -5.2667753E-01 1 2.0868050E-03 4.5350138E-01 6 0.63203 1.2317476E+00 3.2291974E+00 0 -4.7927242E-02 -4.9381171E-01 1 1.1714770E-03 4.5348486E-01 7 0.63203 1.3215254E+00 4.1361138E+00 0 -3.9506466E-02 -4.6678548E-01 1 7.1406124E-04 4.5346563E-01 8 0.63203 1.4044486E+00 5.0983955E+00 0 -3.3358889E-02 -4.4396100E-01 1 4.6213464E-04 4.5344361E-01 9 0.63203 1.4820099E+00 6.1137866E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318686E-04 4.5341900E-01 10 0.63203 1.5552083E+00 7.1801144E+00 0 -2.5036954E-02 -4.0712219E-01 1 2.2018429E-04 4.5339160E-01 wavefunction parameters for atom type 18: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45811 2.7491891E-01 -3.2791721E-01 2 -5.5933292E-01 -8.4967179E-01 2 3.9589473E-01 4.1700573E-01 1 -0.05587 -3.5860091E-01 2.7297629E-01 1 4.6778538E-01 8.0684042E-01 2 2.8300230E-01 4.1702802E-01 2 0.28711 5.4881211E-01 3.6190557E-02 0 -3.2060931E-01 -7.8101531E-01 1 1.4390234E-01 4.1702763E-01 3 0.46388 7.9821894E-01 6.6946787E-01 0 -1.3134525E-01 -6.3259653E-01 1 1.6888439E-02 4.1701911E-01 4 0.46388 9.4321303E-01 1.3633931E+00 0 -8.5288076E-02 -5.6539710E-01 1 5.7291247E-03 4.1700874E-01 5 0.46388 1.0549851E+00 2.0904605E+00 0 -6.3179777E-02 -5.2045427E-01 1 2.6747145E-03 4.1699665E-01 6 0.46388 1.1507982E+00 2.8640769E+00 0 -4.9832256E-02 -4.8636320E-01 1 1.4579447E-03 4.1698249E-01 7 0.46388 1.2366744E+00 3.6864349E+00 0 -4.0839061E-02 -4.5890544E-01 1 8.7435341E-04 4.1696605E-01 8 0.46388 1.3155210E+00 4.5569699E+00 0 -3.4365575E-02 -4.3598696E-01 1 5.6036543E-04 4.1694712E-01 wavefunction parameters for atom type 19: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45797 2.7491929E-01 -3.2791704E-01 2 -5.5933251E-01 -8.4967143E-01 2 3.9589420E-01 4.1700573E-01 1 -0.05573 -3.5860150E-01 2.7297574E-01 1 4.6778482E-01 8.0684022E-01 2 2.8300166E-01 4.1702802E-01 2 0.28725 5.4881279E-01 3.6191688E-02 0 -3.2060867E-01 -7.8101496E-01 1 1.4390176E-01 4.1702763E-01 3 0.46402 7.9821915E-01 6.6946849E-01 0 -1.3134515E-01 -6.3259639E-01 1 1.6888411E-02 4.1701911E-01 4 0.46402 9.4321314E-01 1.3633935E+00 0 -8.5288044E-02 -5.6539703E-01 1 5.7291194E-03 4.1700874E-01 5 0.46402 1.0549851E+00 2.0904608E+00 0 -6.3179763E-02 -5.2045423E-01 1 2.6747130E-03 4.1699665E-01 6 0.46402 1.1507983E+00 2.8640771E+00 0 -4.9832249E-02 -4.8636317E-01 1 1.4579442E-03 4.1698249E-01 7 0.46402 1.2366744E+00 3.6864351E+00 0 -4.0839057E-02 -4.5890542E-01 1 8.7435316E-04 4.1696605E-01 8 0.46402 1.3155211E+00 4.5569700E+00 0 -3.4365573E-02 -4.3598695E-01 1 5.6036532E-04 4.1694712E-01 wavefunction parameters for atom type 20: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45825 2.7491817E-01 -3.2791753E-01 2 -5.5933376E-01 -8.4967240E-01 2 3.9589585E-01 4.1700573E-01 1 -0.05601 -3.5859979E-01 2.7297735E-01 1 4.6778646E-01 8.0684073E-01 2 2.8300358E-01 4.1702802E-01 2 0.28698 5.4881082E-01 3.6188350E-02 0 -3.2061053E-01 -7.8101594E-01 1 1.4390347E-01 4.1702763E-01 3 0.46374 7.9821855E-01 6.6946658E-01 0 -1.3134541E-01 -6.3259676E-01 1 1.6888489E-02 4.1701911E-01 4 0.46374 9.4321283E-01 1.3633922E+00 0 -8.5288131E-02 -5.6539722E-01 1 5.7291340E-03 4.1700874E-01 5 0.46374 1.0549849E+00 2.0904598E+00 0 -6.3179802E-02 -5.2045434E-01 1 2.6747173E-03 4.1699665E-01 6 0.46374 1.1507981E+00 2.8640763E+00 0 -4.9832269E-02 -4.8636324E-01 1 1.4579458E-03 4.1698249E-01 7 0.46374 1.2366743E+00 3.6864344E+00 0 -4.0839069E-02 -4.5890547E-01 1 8.7435386E-04 4.1696605E-01 8 0.46374 1.3155210E+00 4.5569694E+00 0 -3.4365580E-02 -4.3598698E-01 1 5.6036565E-04 4.1694712E-01 wavefunction parameters for atom type 21: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169676E-01 4.2966802E-02 2 -1.7199714E-01 -7.0724328E-01 2 5.1732231E-02 4.5351799E-01 1 0.32644 -6.4846574E-01 -2.5005744E-01 1 3.3753671E-02 7.1243438E-01 1 2.3369918E-01 4.5354893E-01 2 0.46790 7.1104608E-01 2.6125407E-01 0 -1.9513390E-01 -7.0953271E-01 1 3.9542972E-02 4.5353092E-01 3 0.63203 8.8238452E-01 8.5319173E-01 0 -1.1442669E-01 -6.2461913E-01 1 1.0520373E-02 4.5352634E-01 4 0.63203 1.0197868E+00 1.5888137E+00 0 -7.9299224E-02 -5.6826275E-01 1 4.2047893E-03 4.5351517E-01 5 0.63203 1.1326809E+00 2.3797356E+00 0 -6.0114334E-02 -5.2667753E-01 1 2.0868051E-03 4.5350138E-01 6 0.63203 1.2317476E+00 3.2291973E+00 0 -4.7927242E-02 -4.9381171E-01 1 1.1714770E-03 4.5348486E-01 7 0.63203 1.3215254E+00 4.1361138E+00 0 -3.9506466E-02 -4.6678548E-01 1 7.1406125E-04 4.5346563E-01 8 0.63203 1.4044486E+00 5.0983954E+00 0 -3.3358889E-02 -4.4396100E-01 1 4.6213465E-04 4.5344361E-01 9 0.63203 1.4820099E+00 6.1137865E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318686E-04 4.5341900E-01 10 0.63203 1.5552082E+00 7.1801143E+00 0 -2.5036955E-02 -4.0712219E-01 1 2.2018429E-04 4.5339160E-01 wavefunction parameters for atom type 22: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20778 6.5168441E-01 4.2914556E-02 2 -1.7200449E-01 -7.0724338E-01 2 5.1731134E-02 4.5351799E-01 1 0.32579 -6.4846431E-01 -2.4999980E-01 1 3.3792678E-02 7.1244799E-01 1 2.3364485E-01 4.5354893E-01 2 0.46726 7.1103053E-01 2.6119747E-01 0 -1.9514027E-01 -7.0953504E-01 1 3.9545863E-02 4.5353093E-01 3 0.63139 8.8237481E-01 8.5314024E-01 0 -1.1442880E-01 -6.2462135E-01 1 1.0520812E-02 4.5352634E-01 4 0.63139 1.0197798E+00 1.5887668E+00 0 -7.9300220E-02 -5.6826458E-01 1 4.2049080E-03 4.5351517E-01 5 0.63139 1.1326754E+00 2.3796924E+00 0 -6.0114909E-02 -5.2667903E-01 1 2.0868494E-03 4.5350138E-01 6 0.63139 1.2317430E+00 3.2291572E+00 0 -4.7927615E-02 -4.9381296E-01 1 1.1714970E-03 4.5348486E-01 7 0.63139 1.3215216E+00 4.1360765E+00 0 -3.9506724E-02 -4.6678653E-01 1 7.1407145E-04 4.5346564E-01 8 0.63139 1.4044453E+00 5.0983607E+00 0 -3.3359076E-02 -4.4396190E-01 1 4.6214033E-04 4.5344361E-01 9 0.63139 1.4820071E+00 6.1137542E+00 0 -2.8690405E-02 -4.2430639E-01 1 3.1319024E-04 4.5341900E-01 10 0.63139 1.5552058E+00 7.1800842E+00 0 -2.5037062E-02 -4.0712285E-01 1 2.2018640E-04 4.5339160E-01 wavefunction parameters for atom type 23: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45825 2.7491827E-01 -3.2791749E-01 2 -5.5933365E-01 -8.4967232E-01 2 3.9589570E-01 4.1700573E-01 1 -0.05601 -3.5859993E-01 2.7297722E-01 1 4.6778632E-01 8.0684068E-01 2 2.8300341E-01 4.1702802E-01 2 0.28698 5.4881098E-01 3.6188614E-02 0 -3.2061037E-01 -7.8101585E-01 1 1.4390333E-01 4.1702763E-01 3 0.46374 7.9821860E-01 6.6946673E-01 0 -1.3134539E-01 -6.3259673E-01 1 1.6888483E-02 4.1701911E-01 4 0.46374 9.4321285E-01 1.3633923E+00 0 -8.5288124E-02 -5.6539721E-01 1 5.7291329E-03 4.1700874E-01 5 0.46374 1.0549849E+00 2.0904599E+00 0 -6.3179799E-02 -5.2045433E-01 1 2.6747169E-03 4.1699665E-01 6 0.46374 1.1507981E+00 2.8640764E+00 0 -4.9832268E-02 -4.8636324E-01 1 1.4579456E-03 4.1698249E-01 7 0.46374 1.2366743E+00 3.6864345E+00 0 -4.0839068E-02 -4.5890546E-01 1 8.7435381E-04 4.1696605E-01 8 0.46374 1.3155210E+00 4.5569695E+00 0 -3.4365580E-02 -4.3598698E-01 1 5.6036562E-04 4.1694712E-01 wavefunction parameters for atom type 24: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169676E-01 4.2966799E-02 2 -1.7199714E-01 -7.0724328E-01 2 5.1732231E-02 4.5351799E-01 1 0.32644 -6.4846574E-01 -2.5005743E-01 1 3.3753672E-02 7.1243438E-01 1 2.3369918E-01 4.5354893E-01 2 0.46790 7.1104608E-01 2.6125407E-01 0 -1.9513390E-01 -7.0953271E-01 1 3.9542972E-02 4.5353092E-01 3 0.63203 8.8238452E-01 8.5319172E-01 0 -1.1442669E-01 -6.2461913E-01 1 1.0520373E-02 4.5352634E-01 4 0.63203 1.0197868E+00 1.5888137E+00 0 -7.9299224E-02 -5.6826275E-01 1 4.2047893E-03 4.5351517E-01 5 0.63203 1.1326809E+00 2.3797356E+00 0 -6.0114334E-02 -5.2667753E-01 1 2.0868051E-03 4.5350138E-01 6 0.63203 1.2317476E+00 3.2291973E+00 0 -4.7927242E-02 -4.9381171E-01 1 1.1714770E-03 4.5348486E-01 7 0.63203 1.3215254E+00 4.1361138E+00 0 -3.9506466E-02 -4.6678548E-01 1 7.1406126E-04 4.5346563E-01 8 0.63203 1.4044486E+00 5.0983954E+00 0 -3.3358889E-02 -4.4396100E-01 1 4.6213465E-04 4.5344361E-01 9 0.63203 1.4820099E+00 6.1137865E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318687E-04 4.5341900E-01 10 0.63203 1.5552082E+00 7.1801143E+00 0 -2.5036955E-02 -4.0712219E-01 1 2.2018429E-04 4.5339160E-01 wavefunction parameters for atom type 25: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20832 6.5169653E-01 4.2965149E-02 2 -1.7199740E-01 -7.0724311E-01 2 5.1732107E-02 4.5351799E-01 1 0.32633 -6.4846606E-01 -2.5005531E-01 1 3.3755610E-02 7.1243467E-01 1 2.3369618E-01 4.5354893E-01 2 0.46779 7.1104576E-01 2.6125256E-01 0 -1.9513405E-01 -7.0953266E-01 1 3.9543052E-02 4.5353092E-01 3 0.63192 8.8238432E-01 8.5319022E-01 0 -1.1442672E-01 -6.2461910E-01 1 1.0520380E-02 4.5352634E-01 4 0.63192 1.0197867E+00 1.5888122E+00 0 -7.9299233E-02 -5.6826274E-01 1 4.2047906E-03 4.5351517E-01 5 0.63192 1.1326808E+00 2.3797341E+00 0 -6.0114340E-02 -5.2667753E-01 1 2.0868055E-03 4.5350138E-01 6 0.63192 1.2317474E+00 3.2291958E+00 0 -4.7927248E-02 -4.9381172E-01 1 1.1714772E-03 4.5348486E-01 7 0.63192 1.3215253E+00 4.1361123E+00 0 -3.9506471E-02 -4.6678549E-01 1 7.1406138E-04 4.5346563E-01 8 0.63192 1.4044485E+00 5.0983940E+00 0 -3.3358893E-02 -4.4396102E-01 1 4.6213474E-04 4.5344361E-01 9 0.63192 1.4820098E+00 6.1137851E+00 0 -2.8690269E-02 -4.2430565E-01 1 3.1318693E-04 4.5341900E-01 10 0.63192 1.5552082E+00 7.1801130E+00 0 -2.5036958E-02 -4.0712221E-01 1 2.2018434E-04 4.5339160E-01 wavefunction parameters for atom type 26: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45825 2.7491827E-01 -3.2791749E-01 2 -5.5933365E-01 -8.4967232E-01 2 3.9589570E-01 4.1700573E-01 1 -0.05601 -3.5859993E-01 2.7297723E-01 1 4.6778632E-01 8.0684068E-01 2 2.8300341E-01 4.1702802E-01 2 0.28698 5.4881098E-01 3.6188603E-02 0 -3.2061038E-01 -7.8101585E-01 1 1.4390333E-01 4.1702763E-01 3 0.46374 7.9821860E-01 6.6946672E-01 0 -1.3134539E-01 -6.3259673E-01 1 1.6888483E-02 4.1701911E-01 4 0.46374 9.4321285E-01 1.3633922E+00 0 -8.5288125E-02 -5.6539721E-01 1 5.7291329E-03 4.1700874E-01 5 0.46374 1.0549849E+00 2.0904599E+00 0 -6.3179800E-02 -5.2045433E-01 1 2.6747170E-03 4.1699665E-01 6 0.46374 1.1507981E+00 2.8640764E+00 0 -4.9832268E-02 -4.8636324E-01 1 1.4579457E-03 4.1698249E-01 7 0.46374 1.2366743E+00 3.6864345E+00 0 -4.0839068E-02 -4.5890546E-01 1 8.7435381E-04 4.1696605E-01 8 0.46374 1.3155210E+00 4.5569695E+00 0 -3.4365580E-02 -4.3598698E-01 1 5.6036563E-04 4.1694712E-01 wavefunction parameters for atom type 27: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45811 2.7491896E-01 -3.2791718E-01 2 -5.5933285E-01 -8.4967174E-01 2 3.9589464E-01 4.1700573E-01 1 -0.05587 -3.5860099E-01 2.7297621E-01 1 4.6778529E-01 8.0684039E-01 2 2.8300220E-01 4.1702802E-01 2 0.28711 5.4881221E-01 3.6190722E-02 0 -3.2060921E-01 -7.8101526E-01 1 1.4390225E-01 4.1702763E-01 3 0.46388 7.9821897E-01 6.6946796E-01 0 -1.3134523E-01 -6.3259651E-01 1 1.6888435E-02 4.1701911E-01 4 0.46388 9.4321305E-01 1.3633931E+00 0 -8.5288072E-02 -5.6539710E-01 1 5.7291240E-03 4.1700874E-01 5 0.46388 1.0549851E+00 2.0904606E+00 0 -6.3179775E-02 -5.2045427E-01 1 2.6747143E-03 4.1699665E-01 6 0.46388 1.1507982E+00 2.8640769E+00 0 -4.9832255E-02 -4.8636320E-01 1 1.4579447E-03 4.1698249E-01 7 0.46388 1.2366744E+00 3.6864350E+00 0 -4.0839060E-02 -4.5890543E-01 1 8.7435338E-04 4.1696605E-01 8 0.46388 1.3155210E+00 4.5569699E+00 0 -3.4365575E-02 -4.3598696E-01 1 5.6036542E-04 4.1694712E-01 wavefunction parameters for atom type 28: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169676E-01 4.2966806E-02 2 -1.7199714E-01 -7.0724328E-01 2 5.1732231E-02 4.5351799E-01 1 0.32644 -6.4846574E-01 -2.5005744E-01 1 3.3753666E-02 7.1243437E-01 1 2.3369919E-01 4.5354893E-01 2 0.46790 7.1104608E-01 2.6125408E-01 0 -1.9513390E-01 -7.0953271E-01 1 3.9542971E-02 4.5353092E-01 3 0.63203 8.8238452E-01 8.5319173E-01 0 -1.1442669E-01 -6.2461913E-01 1 1.0520373E-02 4.5352634E-01 4 0.63203 1.0197868E+00 1.5888137E+00 0 -7.9299224E-02 -5.6826275E-01 1 4.2047893E-03 4.5351517E-01 5 0.63203 1.1326809E+00 2.3797356E+00 0 -6.0114334E-02 -5.2667753E-01 1 2.0868051E-03 4.5350138E-01 6 0.63203 1.2317476E+00 3.2291973E+00 0 -4.7927242E-02 -4.9381171E-01 1 1.1714770E-03 4.5348486E-01 7 0.63203 1.3215254E+00 4.1361138E+00 0 -3.9506466E-02 -4.6678548E-01 1 7.1406125E-04 4.5346563E-01 8 0.63203 1.4044486E+00 5.0983954E+00 0 -3.3358889E-02 -4.4396100E-01 1 4.6213465E-04 4.5344361E-01 9 0.63203 1.4820099E+00 6.1137865E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318686E-04 4.5341900E-01 10 0.63203 1.5552082E+00 7.1801143E+00 0 -2.5036955E-02 -4.0712219E-01 1 2.2018429E-04 4.5339160E-01 wavefunction parameters for atom type 29: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 0.20843 6.5169686E-01 4.2966678E-02 2 -1.7199716E-01 -7.0724313E-01 2 5.1732160E-02 4.5351799E-01 1 0.32643 -6.4846601E-01 -2.5005707E-01 1 3.3754263E-02 7.1243429E-01 1 2.3369812E-01 4.5354893E-01 2 0.46790 7.1104619E-01 2.6125415E-01 0 -1.9513386E-01 -7.0953260E-01 1 3.9542965E-02 4.5353092E-01 3 0.63202 8.8238459E-01 8.5319167E-01 0 -1.1442666E-01 -6.2461905E-01 1 1.0520368E-02 4.5352634E-01 4 0.63202 1.0197868E+00 1.5888135E+00 0 -7.9299208E-02 -5.6826270E-01 1 4.2047875E-03 4.5351517E-01 5 0.63202 1.1326809E+00 2.3797354E+00 0 -6.0114325E-02 -5.2667750E-01 1 2.0868043E-03 4.5350138E-01 6 0.63202 1.2317476E+00 3.2291970E+00 0 -4.7927238E-02 -4.9381169E-01 1 1.1714767E-03 4.5348486E-01 7 0.63202 1.3215254E+00 4.1361134E+00 0 -3.9506464E-02 -4.6678547E-01 1 7.1406112E-04 4.5346563E-01 8 0.63202 1.4044486E+00 5.0983950E+00 0 -3.3358888E-02 -4.4396100E-01 1 4.6213459E-04 4.5344361E-01 9 0.63202 1.4820099E+00 6.1137861E+00 0 -2.8690265E-02 -4.2430563E-01 1 3.1318684E-04 4.5341900E-01 10 0.63202 1.5552082E+00 7.1801139E+00 0 -2.5036955E-02 -4.0712219E-01 1 2.2018428E-04 4.5339160E-01 wavefunction parameters for atom type 30: radial function energy derivative l energy value derivative nodes value derivative nodes norm wronskian 0 -0.45811 2.7491896E-01 -3.2791719E-01 2 -5.5933286E-01 -8.4967175E-01 2 3.9589465E-01 4.1700573E-01 1 -0.05587 -3.5860099E-01 2.7297622E-01 1 4.6778530E-01 8.0684040E-01 2 2.8300221E-01 4.1702802E-01 2 0.28711 5.4881219E-01 3.6190701E-02 0 -3.2060922E-01 -7.8101527E-01 1 1.4390226E-01 4.1702763E-01 3 0.46388 7.9821896E-01 6.6946795E-01 0 -1.3134523E-01 -6.3259651E-01 1 1.6888435E-02 4.1701911E-01 4 0.46388 9.4321304E-01 1.3633931E+00 0 -8.5288072E-02 -5.6539710E-01 1 5.7291241E-03 4.1700874E-01 5 0.46388 1.0549851E+00 2.0904606E+00 0 -6.3179776E-02 -5.2045427E-01 1 2.6747143E-03 4.1699665E-01 6 0.46388 1.1507982E+00 2.8640769E+00 0 -4.9832255E-02 -4.8636320E-01 1 1.4579447E-03 4.1698249E-01 7 0.46388 1.2366744E+00 3.6864350E+00 0 -4.0839060E-02 -4.5890543E-01 1 8.7435338E-04 4.1696605E-01 8 0.46388 1.3155210E+00 4.5569699E+00 0 -3.4365575E-02 -4.3598696E-01 1 5.6036542E-04 4.1694712E-01 l-like charge atom s p d f total --> 1 0.04236 0.05309 0.02073 0.00330 0.12015 --> 2 0.04592 0.07986 0.01435 0.00248 0.14312 --> 3 0.04236 0.05310 0.02073 0.00330 0.12015 --> 4 1.69470 4.00349 0.00339 0.00027 5.70189 --> 5 1.69461 4.01351 0.00330 0.00025 5.71172 --> 6 1.69470 4.00349 0.00339 0.00027 5.70189 --> 7 0.04236 0.05309 0.02073 0.00330 0.12015 --> 8 0.04236 0.05306 0.02073 0.00330 0.12011 --> 9 0.04243 0.05319 0.02076 0.00330 0.12034 --> 10 0.04236 0.05309 0.02073 0.00330 0.12015 --> 11 1.69462 4.01345 0.00331 0.00025 5.71168 --> 12 1.69461 4.01351 0.00330 0.00025 5.71172 --> 13 1.69470 4.00349 0.00339 0.00027 5.70189 --> 14 1.69462 4.01345 0.00331 0.00025 5.71168 --> 15 0.04236 0.05309 0.02073 0.00330 0.12015 --> 16 0.04242 0.05318 0.02076 0.00330 0.12031 --> 17 0.04243 0.05319 0.02076 0.00330 0.12034 --> 18 1.69462 4.01348 0.00331 0.00025 5.71170 --> 19 1.69461 4.01351 0.00330 0.00025 5.71172 --> 20 1.69462 4.01345 0.00331 0.00025 5.71168 --> 21 0.04243 0.05319 0.02076 0.00330 0.12034 --> 22 0.04236 0.05306 0.02073 0.00330 0.12011 --> 23 1.69462 4.01345 0.00331 0.00025 5.71168 --> 24 0.04243 0.05319 0.02076 0.00330 0.12034 --> 25 0.04242 0.05318 0.02076 0.00330 0.12031 --> 26 1.69462 4.01345 0.00331 0.00025 5.71168 --> 27 1.69462 4.01348 0.00331 0.00025 5.71171 --> 28 0.04243 0.05319 0.02076 0.00330 0.12034 --> 29 0.04242 0.05318 0.02076 0.00330 0.12032 --> 30 1.69462 4.01348 0.00331 0.00025 5.71170 DOS-Output is generated! sigma= 0.408170790300000 emax= 13.6056930100000 emin= -13.6056930100000 ef_inp= 0.437520144160967 no tetrahedron method with these k-points! 4 -6.51904004365645 Total execution time: 21sec ------------------------------------------------- most relevant subroutines: Total Run 20.43sec= 0h 0min 20sec -> 94.5% eigen ->Diagonalization 10.28sec= 0h 0min 10sec -> 47.6% MT part ->non-spherical setup 2.99sec= 0h 0min 2sec -> 13.8% MT part ->spherical setup 1.10sec= 0h 0min 1sec -> 5.1% cdnval ->abcof 0.97sec= 0h 0min 0sec -> 4.5% Setup of H&S matri->Matrix redistributi 0.93sec= 0h 0min 0sec -> 4.3% generation of pote->psqpw 0.89sec= 0h 0min 0sec -> 4.1% generation of pote->Vxc in MT 0.56sec= 0h 0min 0sec -> 2.6% postprocessInput ->strgn 0.37sec= 0h 0min 0sec -> 1.7% generation of pote->Vxc in interstitial 0.32sec= 0h 0min 0sec -> 1.5% Sum: 179.7% ------------------------------------------------- Total execution time: 21sec, minimal timing printed:0sec 0 Total Run 21.61sec= 0h 0min 21sec -> 100.0% 0 measured in submodules: 1.18sec= 0h 0min 1sec 1 Initialization 0.96sec= 0h 0min 0sec -> 4.4% 1 measured in submodules: 0.75sec= 0h 0min 0sec 2 r_inpXML 0.03sec= 0h 0min 0sec -> 0.1% 2 postprocessInput 0.72sec= 0h 0min 0sec -> 3.3% 2 measured in submodules: 0.62sec= 0h 0min 0sec 3 strgn 0.37sec= 0h 0min 0sec -> 1.7% 3 stepf 0.24sec= 0h 0min 0sec -> 1.1% 1 Qfix 0.22sec= 0h 0min 0sec -> 1.0% 1 measured in submodules: 0.22sec= 0h 0min 0sec 2 cdntot 0.22sec= 0h 0min 0sec -> 1.0% 2 measured in submodules: 0.21sec= 0h 0min 0sec 3 MT 0.21sec= 0h 0min 0sec -> 0.9% 1 Open file/memory for IO of eig 0.00sec= 0h 0min 0sec -> 0.0% 1 measured in submodules: 0.00sec= 0h 0min 0sec 2 create data spaces in ei66_mpi 0.00sec= 0h 0min 0sec -> 0.0% 1 Iteration 20.12sec= 0h 0min 20sec -> 93.1% 1 measured in submodules: 18.36sec= 0h 0min 18sec 2 generation of potential 2.34sec= 0h 0min 2sec -> 10.8% 2 measured in submodules: 2.22sec= 0h 0min 2sec 3 psqpw 0.89sec= 0h 0min 0sec -> 4.1% 3 interstitial 0.00sec= 0h 0min 0sec -> 0.0% 3 MT-spheres 0.22sec= 0h 0min 0sec -> 1.0% 3 den-pot integrals 0.24sec= 0h 0min 0sec -> 1.1% 3 Vxc in interstitial 0.32sec= 0h 0min 0sec -> 1.5% 3 Vxc in MT 0.56sec= 0h 0min 0sec -> 2.6% 2 gen. of hamil. and diag. (tota 16.02sec= 0h 0min 16sec -> 74.1% 2 measured in submodules: 16.02sec= 0h 0min 16sec 3 eigen 16.02sec= 0h 0min 16sec -> 74.1% 3 measured in submodules: 15.99sec= 0h 0min 15sec 4 Updating energy parameters 0.25sec= 0h 0min 0sec -> 1.1% 4 tlmplm 0.26sec= 0h 0min 0sec -> 1.2% 4 Setup of H&S matrices 5.19sec= 0h 0min 5sec -> 24.0% 4 measured in submodules: 5.04sec= 0h 0min 5sec 5 Interstitial part 0.01sec= 0h 0min 0sec -> 0.1% 5 MT part 4.10sec= 0h 0min 4sec -> 19.0% 5 measured in submodules: 4.10sec= 0h 0min 4sec 6 fjgj coefficients 0.01sec= 0h 0min 0sec -> 0.0% (30calls: 0.000sec - 0.000sec) 6 spherical setup 1.10sec= 0h 0min 1sec -> 5.1% (30calls: 0.031sec - 0.051sec) 6 non-spherical setup 2.99sec= 0h 0min 2sec -> 13.8% (30calls: 0.055sec - 0.226sec) 6 LO setup 0.00sec= 0h 0min 0sec -> 0.0% (30calls: 0.000sec - 0.000sec) 5 Matrix redistribution 0.93sec= 0h 0min 0sec -> 4.3% 4 Diagonalization 10.28sec= 0h 0min 10sec -> 47.6% 4 EV output 0.01sec= 0h 0min 0sec -> 0.0% 4 measured in submodules: 0.00sec= 0h 0min 0sec 5 IO (write) 0.00sec= 0h 0min 0sec -> 0.0% 2 determination of fermi energy 0.00sec= 0h 0min 0sec -> 0.0% 2 measured in submodules: 0.00sec= 0h 0min 0sec 3 IO (read) 0.00sec= 0h 0min 0sec -> 0.0% (2calls: 0.000sec - 0.000sec) 3 IO (write) 0.00sec= 0h 0min 0sec -> 0.0% (2calls: 0.000sec - 0.000sec) 2 generation of new charge densi 1.75sec= 0h 0min 1sec -> 8.1% 2 measured in submodules: 1.51sec= 0h 0min 1sec 3 cdnval 1.48sec= 0h 0min 1sec -> 6.8% 3 measured in submodules: 1.44sec= 0h 0min 1sec 4 IO (read) 0.00sec= 0h 0min 0sec -> 0.0% 4 pwden 0.30sec= 0h 0min 0sec -> 1.4% 4 abcof 0.97sec= 0h 0min 0sec -> 4.5% 4 cdnval: rhomt 0.00sec= 0h 0min 0sec -> 0.0% 4 cdnval: rhonmt 0.07sec= 0h 0min 0sec -> 0.3% 4 cdnval: rho(n)mtlo 0.00sec= 0h 0min 0sec -> 0.0% 4 mpi_col_den 0.03sec= 0h 0min 0sec -> 0.2% 4 cdnmt 0.07sec= 0h 0min 0sec -> 0.3% 3 cdngen: dos 0.04sec= 0h 0min 0sec -> 0.2% Program used 4 PE