diff --git a/.gitignore b/.gitignore index 3fe4c95..969b856 100644 --- a/.gitignore +++ b/.gitignore @@ -157,3 +157,10 @@ cython_debug/ # and can be added to the global gitignore or merged into this file. For a more nuclear # option (not recommended) you can uncomment the following to ignore the entire idea folder. #.idea/ + + +# test files +test/data/siesta/siesta_out/* +example/siesta_io/siesta_io.ipynb +CLAUDE.md +playground/* diff --git a/dftio/__main__.py b/dftio/__main__.py index 26b5edf..efef750 100644 --- a/dftio/__main__.py +++ b/dftio/__main__.py @@ -153,6 +153,12 @@ def main_parser() -> argparse.ArgumentParser: default=0, help="The initial band index for eigenvalues to save.(0-band_index_min) bands will be ignored!" ) + parser_parse.add_argument( + "-energy", + "--energy", + action="store_true", + help="Whether to parse the total energy (Etot) from DFT output", + ) parser_band = subparsers.add_parser( "band", diff --git a/dftio/data/_keys.py b/dftio/data/_keys.py index 8ea7ecb..a761b32 100644 --- a/dftio/data/_keys.py +++ b/dftio/data/_keys.py @@ -103,6 +103,7 @@ PER_ATOM_ENERGY_KEY: Final[str] = "atomic_energy" TOTAL_ENERGY_KEY: Final[str] = "total_energy" +UNCONVERGED_FRAME_INDICES_KEY: Final[str] = "unconverged_frames" FORCE_KEY: Final[str] = "forces" PARTIAL_FORCE_KEY: Final[str] = "partial_forces" STRESS_KEY: Final[str] = "stress" diff --git a/dftio/io/abacus/abacus_parser.py b/dftio/io/abacus/abacus_parser.py index 4a26e0d..82cd37c 100644 --- a/dftio/io/abacus/abacus_parser.py +++ b/dftio/io/abacus/abacus_parser.py @@ -13,9 +13,13 @@ from dftio.data import _keys from dftio.register import Register import lmdb +import logging +import glob + +log = logging.getLogger(__name__) import pickle import shutil - +import subprocess @ParserRegister.register("abacus") class AbacusParser(Parser): @@ -28,10 +32,59 @@ def __init__( super(AbacusParser, self).__init__(root, prefix) mode = self.get_mode(idx=0) if mode in ['nscf', "scf"]: - self.raw_sys = [dpdata.System(read(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "STRU.cif")), fmt="ase/structure") for idx in range(len(self.raw_datas))] + self.raw_sys = [dpdata.System(read(os.path.join(self._get_output_dir(idx), "STRU.cif")), fmt="ase/structure") for idx in range(len(self.raw_datas))] else: self.raw_sys = [dpdata.LabeledSystem(self.raw_datas[idx], fmt='abacus/'+self.get_mode(idx)) for idx in range(len(self.raw_datas))] + def _get_output_dir(self, idx): + """ + Get the ABACUS output directory for a given index. + + First checks for 'OUT.ABACUS', and if not found, searches for directories + matching the pattern 'OUT.*' (e.g., 'OUT.suffix' when suffix is specified). + + Parameters + ---------- + idx : int + Index of the structure/trajectory + + Returns + ------- + str + Path to the output directory + + Raises + ------ + FileNotFoundError + If no suitable output directory is found + """ + base_path = self.raw_datas[idx] + + # First try the default OUT.ABACUS directory + out_abacus_path = os.path.join(base_path, "OUT.ABACUS") + if os.path.exists(out_abacus_path): + return out_abacus_path + + # If OUT.ABACUS doesn't exist, search for OUT.* pattern + search_pattern = os.path.join(base_path, "OUT.*") + out_dirs = glob.glob(search_pattern) + + # Filter to directories only + out_dirs = [d for d in out_dirs if os.path.isdir(d)] + + if len(out_dirs) == 0: + raise FileNotFoundError(f"No ABACUS output directory found in {base_path}. " + f"Looked for OUT.ABACUS or OUT.* pattern.") + elif len(out_dirs) == 1: + log.info(f"Using output directory: {out_dirs[0]} (OUT.ABACUS not found, using OUT.* pattern)") + return out_dirs[0] + else: + # If multiple directories found, prefer the one with most common suffixes + # or the one that was most recently modified + log.warning(f"Multiple output directories found: {out_dirs}. Using the most recently modified one.") + out_dirs.sort(key=os.path.getmtime, reverse=True) + return out_dirs[0] + # essential def get_structure(self, idx): sys = self.raw_sys[idx] @@ -46,7 +99,7 @@ def get_structure(self, idx): return structure def get_mode(self, idx): - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "INPUT"), 'r') as f: + with open(os.path.join(self._get_output_dir(idx), "INPUT"), 'r') as f: line = find_target_line(f, "calculation") assert line is not None, 'Cannot find "MODE" in log file' mode = line.split()[1] @@ -56,14 +109,14 @@ def get_mode(self, idx): # essential def get_eigenvalue(self, idx, band_index_min=0): - path = self.raw_datas[idx] mode = self.get_mode(idx) if mode in ["scf", "nscf"]: - assert os.path.exists(os.path.join(path, "OUT.ABACUS", "BANDS_1.dat")) - eigs = np.loadtxt(os.path.join(path, "OUT.ABACUS", "BANDS_1.dat"))[np.newaxis, :, 2+band_index_min:] - assert os.path.exists(os.path.join(path, "OUT.ABACUS", "kpoints")) + output_dir = self._get_output_dir(idx) + assert os.path.exists(os.path.join(output_dir, "BANDS_1.dat")) + eigs = np.loadtxt(os.path.join(output_dir, "BANDS_1.dat"))[np.newaxis, :, 2+band_index_min:] + assert os.path.exists(os.path.join(output_dir, "kpoints")) kpts = [] - with open(os.path.join(path, "OUT.ABACUS", "kpoints"), "r") as f: + with open(os.path.join(output_dir, "kpoints"), "r") as f: line = find_target_line(f, "nkstot now") nkstot = line.strip().split()[-1] line = find_target_line(f, "KPOINTS ") @@ -93,7 +146,7 @@ def get_basis(self, idx): mode = self.get_mode(idx) logfile = "running_"+mode+".log" sys = self.raw_sys[idx] - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile), 'r') as f: + with open(os.path.join(self._get_output_dir(idx), logfile), 'r') as f: orbital_types_dict = {} for index_type in range(len(sys.data["atom_numbs"])): tmp = find_target_line(f, "READING ATOM TYPE") @@ -134,9 +187,14 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None sys = self.raw_sys[idx] nsites = sys.data["atom_types"].shape[0] - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "hscsr.tgz")): - os.system(f"tar -xzf {os.path.join(self.raw_datas[idx], 'OUT.ABACUS', 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") - with open(os.path.join(self.raw_datas[idx], "OUT.ABACUS", logfile), 'r') as f: + output_dir = self._get_output_dir(idx) + if os.path.exists(os.path.join(output_dir, "hscsr.tgz")): + # os.system(f"tar -xzf {os.path.join(output_dir, 'hscsr.tgz')} -C {os.path.join(self.raw_datas[idx])}") + subprocess.run( + ["tar", "-xzf", os.path.join(output_dir, 'hscsr.tgz'), "-C", os.path.join(self.raw_datas[idx])], + check=True + ) + with open(os.path.join(output_dir, logfile), 'r') as f: site_norbits_dict = {} orbital_types_dict = {} for index_type in range(len(sys.data["atom_numbs"])): @@ -199,7 +257,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if mode in ["scf", "nscf"]: if hamiltonian: hamiltonian_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -212,7 +270,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if overlap: overlap_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -232,7 +290,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if density_matrix: density_matrix_dict, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -248,9 +306,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if hamiltonian: hamiltonian_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): hamil, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -260,7 +318,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: hamil, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-HR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-HR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -275,9 +333,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if overlap: overlap_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): ovp, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -287,7 +345,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: ovp, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-SR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-SR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -309,9 +367,9 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) if density_matrix: density_matrix_dict = [] for i in range(sys.get_nframes()): - if os.path.exists(os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/")): + if os.path.exists(os.path.join(output_dir, "matrix/")): dm, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS", "matrix/"+str(i)+"_data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "matrix/"+str(i)+"_data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -321,7 +379,7 @@ def get_blocks(self, idx, hamiltonian=True, overlap=False, density_matrix=False) ) else: dm, tmp = self.parse_matrix( - matrix_path=os.path.join(self.raw_datas[idx], "OUT.ABACUS/data-DMR-sparse_SPIN0.csr"), + matrix_path=os.path.join(output_dir, "data-DMR-sparse_SPIN0.csr"), nsites=nsites, site_norbits=site_norbits, orbital_types_dict=orbital_types_dict, @@ -414,6 +472,169 @@ def transform(self, mat, l_lefts, l_rights): return block_lefts @ mat @ block_rights.T + @staticmethod + def _extract_energy_from_log(loglines, mode, dump_freq=1): + """ + Extract total energy from ABACUS log file. + + Note that this extractor is only validated for ABACUS versions 3.9.0. + + For SCF/NSCF, extracts the final total energy. + For MD, extracts energies at each dump interval, filtering out unconverged frames. + For RELAX, extracts energies for the final converged structure. + + Parameters + ---------- + loglines : list of str + Lines from the log file + mode : str + Calculation mode (scf, nscf, md, relax) + dump_freq : int, optional + Dump frequency for MD calculations (default: 1) + + Returns + ------- + tuple or None + Tuple of (energy_array, unconverged_indices) where: + - energy_array: np.ndarray of energies in eV + * SCF/NSCF: shape (1,) + * MD: energies for converged frames at dump intervals + * RELAX: energies for converged relaxation steps. + - unconverged_indices: list of frame indices that did not converge + (currently only used for MD). + + Returns None if extraction fails or all frames are unconverged. In RELAX + mode a ValueError is raised instead when relaxation does not converge or + no energies are found. + """ + energy = [] + + if mode in ["scf", "nscf"]: + # For SCF/NSCF, search from the end for the final energy + for line in reversed(loglines): + if "final etot is" in line: + # LTS version format: "final etot is eV" + Etot = float(line.split()[-2]) + return (np.array([Etot], dtype=np.float64), []) + elif "TOTAL ENERGY" in line: + # Develop version format + Etot = float(line.split()[-2]) + return (np.array([Etot], dtype=np.float64), []) + elif "convergence has NOT been achieved!" in line or \ + "convergence has not been achieved" in line: + # SCF did not converge + return None + return None + + elif mode == "md": + # For MD, extract all energies at dump intervals + nenergy = 0 + for line in loglines: + if "final etot is" in line: + if nenergy % dump_freq == 0: + energy.append(float(line.split()[-2])) + nenergy += 1 + elif "!! convergence has not been achieved" in line: + if nenergy % dump_freq == 0: + energy.append(np.nan) + nenergy += 1 + + if len(energy) == 0: + return None + + # Filter out unconverged frames (NaN values) and track their indices + energy = np.array(energy, dtype=np.float64) + valid_mask = ~np.isnan(energy) + if not valid_mask.any(): + return None + + # Get indices of unconverged frames + unconverged_indices = np.where(~valid_mask)[0].tolist() + + # Filter to keep only converged frames + energy = energy[valid_mask] + return (energy, unconverged_indices) + + elif mode == "relax": + relax_success = False + # For RELAX, extract energy for the converged structures + for line in loglines: + if "Relaxation is converged!" in line: + relax_success = True + if "!FINAL_ETOT_IS" in line: + energy.append(float(line.split()[-2])) + + if relax_success and len(energy) > 0: + return (np.array(energy, dtype=np.float64), []) + else: + # raise error when relaxation did not converge or no energies found + raise ValueError("Relaxation did not converge or no energies found.") + + else: + return None + + def get_etot(self, idx): + """ + Extract total energy (Etot) from ABACUS output. + + Parameters + ---------- + idx : int + Index of the structure/trajectory + + Returns + ------- + dict + Dictionary with: + - _keys.TOTAL_ENERGY_KEY: energy array in eV + * SCF/NSCF: shape (1,) + * MD/RELAX: length equals the number of converged frames at dump intervals. + - _keys.UNCONVERGED_FRAME_INDICES_KEY: list of unconverged frame indices + (empty if all frames converged). + Returns None if energy extraction fails or all frames are unconverged. + In RELAX mode, a ValueError is raised if relaxation did not converge or + no energies were found. + """ + mode = self.get_mode(idx) + logfile = "running_" + mode + ".log" + logpath = os.path.join(self._get_output_dir(idx), logfile) + + # Check if log file exists + if not os.path.exists(logpath): + raise FileNotFoundError(f"Log file {logpath} does not exist.") + + # Read log file + with open(logpath, 'r') as f: + loglines = f.readlines() + + # Get dump frequency for MD mode + dump_freq = 1 + if mode == "md": + input_path = os.path.join(self.raw_datas[idx], "INPUT") + if os.path.exists(input_path): + with open(input_path, 'r') as f: + for line in f: + if len(line) > 0 and "md_dumpfreq" in line and "md_dumpfreq" == line.split()[0]: + dump_freq = int(line.split()[1]) + break + + # Extract energy + result = self._extract_energy_from_log(loglines, mode, dump_freq) + + if result is None: + return None + + energy, unconverged_indices = result + + # Log warning if there are unconverged frames + if len(unconverged_indices) > 0: + log.warning(f"Energy extraction: frames {unconverged_indices} did not converge") + + return { + _keys.TOTAL_ENERGY_KEY: energy, + _keys.UNCONVERGED_FRAME_INDICES_KEY: unconverged_indices + } + def get_abs_h0_folders(self, h0_root): # Build a map of all directory names to their full paths to avoid repeated os.walk calls folder_path_map = {} diff --git a/dftio/io/parse.py b/dftio/io/parse.py index f0cf5c4..5625a56 100644 --- a/dftio/io/parse.py +++ b/dftio/io/parse.py @@ -211,13 +211,13 @@ def check_blocks(self, idx, hamiltonian: bool=False, overlap: bool=False, densit return True - def write(self, idx, outroot, format, eigenvalue, hamiltonian, overlap, density_matrix, band_index_min, **kwargs): + def write(self, idx, outroot, format, eigenvalue, hamiltonian, overlap, density_matrix, band_index_min, energy=False, **kwargs): if format == "hdf5": - self.write_hdf5(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_hdf5(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) elif format in ["dat", "ase"]: - self.write_dat(idx=idx, outroot=outroot, fmt=format, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_dat(idx=idx, outroot=outroot, fmt=format, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) elif format == "lmdb": - self.write_lmdb(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min) + self.write_lmdb(idx=idx, outroot=outroot, eigenvalue=eigenvalue, hamiltonian=hamiltonian, overlap=overlap, density_matrix=density_matrix,band_index_min=band_index_min, energy=energy) else: raise NotImplementedError(f"Format: {format} is not implemented!") @@ -242,10 +242,10 @@ def write_struct(self, structure, out_dir, fmt='dat'): else: raise NotImplementedError(f"Format: {fmt} is not implemented!") - def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False, overlap=False, density_matrix=False, band_index_min=0): + def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False, overlap=False, density_matrix=False, band_index_min=0, energy=False): # write structure os.makedirs(outroot, exist_ok=True) - + structure = self.get_structure(idx) out_dir = os.path.join(outroot, self.formula(idx=idx)+".{}".format(idx)) @@ -255,7 +255,7 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False # np.savetxt(os.path.join(out_dir, "positions.dat"), structure[_keys.POSITIONS_KEY].reshape(-1, 3)) # np.savetxt(os.path.join(out_dir, "atomic_numbers.dat"), structure[_keys.ATOMIC_NUMBERS_KEY], fmt='%d') # np.savetxt(os.path.join(out_dir, "pbc.dat"), structure[_keys.PBC_KEY]) - + # write structure self.write_struct(structure, out_dir, fmt=fmt) @@ -266,6 +266,26 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False np.save(os.path.join(out_dir, "kpoints.npy"), eigstatus[_keys.KPOINT_KEY]) np.save(os.path.join(out_dir, "eigenvalues.npy"), eigstatus[_keys.ENERGY_EIGENVALUE_KEY]) + # write energy + if energy: + if hasattr(self, 'get_etot'): + energy_data = self.get_etot(idx) + if energy_data is not None: + np.savetxt(os.path.join(out_dir, "total_energy.dat"), energy_data[_keys.TOTAL_ENERGY_KEY]) + + # Write unconverged frame indices if present + if _keys.UNCONVERGED_FRAME_INDICES_KEY in energy_data: + unconverged_indices = energy_data[_keys.UNCONVERGED_FRAME_INDICES_KEY] + if len(unconverged_indices) > 0: + with open(os.path.join(out_dir, "unconverged_frames.dat"), 'w') as f: + f.write("# Frame indices that did not converge during MD/RELAX\n") + for idx_frame in unconverged_indices: + f.write(f"{idx_frame}\n") + else: + log.warning(f"Failed to extract energy for structure {idx}") + else: + log.warning(f"Parser does not implement get_etot method") + # write blocks if any([hamiltonian is not None, overlap is not None, density_matrix is not None]) and any([hamiltonian, overlap, density_matrix]): with open(os.path.join(out_dir, "basis.dat"), 'w') as f: @@ -279,7 +299,7 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False for key_str, value in ham[i].items(): default_group.create_dataset(key_str, data=value) del ham - + if overlap: with h5py.File(os.path.join(out_dir, "overlaps.h5"), 'w') as fid: for i in range(len(ovp)): @@ -287,19 +307,19 @@ def write_dat(self, idx, outroot, fmt='dat', eigenvalue=False, hamiltonian=False for key_str, value in ovp[i].items(): default_group.create_dataset(key_str, data=value) del ovp - + if density_matrix: with h5py.File(os.path.join(out_dir, "density_matrices.h5"), 'w') as fid: for i in range(len(dm)): default_group = fid.create_group(str(i)) for key_str, value in dm[i].items(): default_group.create_dataset(key_str, data=value) - + del dm return True - def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=False, overlap: bool=False, density_matrix: bool=False,band_index_min=0): + def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=False, overlap: bool=False, density_matrix: bool=False,band_index_min=0, energy: bool=False): os.makedirs(outroot, exist_ok=True) out_dir = os.path.join(outroot, "data.{}.lmdb".format(os.getpid())) structure = self.get_structure(idx) @@ -307,6 +327,27 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal ham, ovp, dm = self.get_blocks(idx, hamiltonian, overlap, density_matrix) if eigenvalue: eigstatus = self.get_eigenvalue(idx=idx, band_index_min=band_index_min) + if energy: + if hasattr(self, 'get_etot'): + energy_data = self.get_etot(idx) + else: + energy_data = None + log.warning(f"Parser does not implement get_etot method") + + # Build frame index mapping for energy data + # If there are unconverged frames, energy array will be shorter than n_frames + energy_frame_mapping = None + if energy and energy_data is not None: + unconverged_indices = energy_data.get(_keys.UNCONVERGED_FRAME_INDICES_KEY, []) + if len(unconverged_indices) > 0: + # Build mapping: structure_frame_idx -> energy_array_idx + energy_frame_mapping = {} + energy_idx = 0 + n_frames_total = structure[_keys.POSITIONS_KEY].shape[0] + for frame_idx in range(n_frames_total): + if frame_idx not in unconverged_indices: + energy_frame_mapping[frame_idx] = energy_idx + energy_idx += 1 n_frames = structure[_keys.POSITIONS_KEY].shape[0] lmdb_env = lmdb.open(out_dir, map_size=1048576000000, lock=True) @@ -321,6 +362,23 @@ def write_lmdb(self, idx, outroot, eigenvalue: bool=False, hamiltonian: bool=Fal data_dict[_keys.ENERGY_EIGENVALUE_KEY] = eigstatus[_keys.ENERGY_EIGENVALUE_KEY][nf] data_dict[_keys.KPOINT_KEY] = eigstatus[_keys.KPOINT_KEY] + if energy and energy_data is not None: + # For single structure (SCF/NSCF), energy_data has shape [1,] + # For trajectories (MD/RELAX), energy_data has shape [nframes,] or less if unconverged + if energy_data[_keys.TOTAL_ENERGY_KEY].shape[0] == 1: + # Single structure case + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][0] + else: + # Trajectory case - use mapping if unconverged frames exist + if energy_frame_mapping is not None: + if nf in energy_frame_mapping: + energy_idx = energy_frame_mapping[nf] + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][energy_idx] + # else: skip energy for unconverged frames (don't add to data_dict) + else: + # No unconverged frames, direct indexing + data_dict[_keys.TOTAL_ENERGY_KEY] = energy_data[_keys.TOTAL_ENERGY_KEY][nf] + if hamiltonian: data_dict["hamiltonian"] = ham[nf] if overlap: diff --git a/dftio/io/siesta/check_siesta.ipynb b/dftio/io/siesta/check_siesta.ipynb index a217412..f3b26b9 100644 --- a/dftio/io/siesta/check_siesta.ipynb +++ b/dftio/io/siesta/check_siesta.ipynb @@ -2,19 +2,15 @@ "cells": [ { "cell_type": "code", - "execution_count": 7, + "execution_count": 76, "metadata": {}, "outputs": [], "source": [ "from dptb.data import build_dataset\n", "\n", "dataset = build_dataset(\n", - " root=\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/test_siesta\",\n", - " \n", - " \n", - " prefix=\"data\",\n", - " type=\"LMDBDataset\",\n", - "\n", + " root=\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/test_siesta2\",\n", + " prefix=\"Au4\",\n", " get_Hamiltonian=True,\n", " get_overlap=True,\n", " basis={\"Au\":\"2s1p2d\"}\n", @@ -23,7 +19,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 77, "metadata": {}, "outputs": [], "source": [ @@ -32,7 +28,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 67, "metadata": {}, "outputs": [], "source": [ @@ -46,7 +42,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 79, "metadata": {}, "outputs": [], "source": [ @@ -88,7 +84,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 80, "metadata": {}, "outputs": [ { @@ -97,7 +93,7 @@ "(-10.0, 10.0)" ] }, - "execution_count": 9, + "execution_count": 80, "metadata": {}, "output_type": "execute_result" }, @@ -160,7 +156,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 81, "metadata": {}, "outputs": [ { @@ -169,7 +165,7 @@ "(-10.0, 10.0)" ] }, - "execution_count": 10, + "execution_count": 81, "metadata": {}, "output_type": "execute_result" }, @@ -194,7 +190,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 71, "metadata": {}, "outputs": [ { @@ -203,7 +199,7 @@ "0" ] }, - "execution_count": 12, + "execution_count": 71, "metadata": {}, "output_type": "execute_result" } @@ -219,9 +215,114 @@ }, { "cell_type": "code", - "execution_count": 91, + "execution_count": 72, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0_3_-1_-1_1 0.006020448\n", + "0_0_0_-1_1 0.00023991849\n", + "0_3_0_-1_1 0.006020448\n", + "0_1_1_-1_-1 0.006020448\n", + "0_1_-1_-1_-1 0.006020448\n", + "0_2_-1_-1_-1 0.006020448\n", + "0_3_-1_-1_-1 0.006020448\n", + "0_0_0_-1_-1 0.00023991849\n", + "0_1_0_-1_-1 0.55499125\n", + "0_2_0_-1_-1 0.006020448\n", + "0_3_0_-1_-1 0.006020448\n", + "0_3_0_0_1 0.006020448\n", + "0_3_-1_0_1 0.006020448\n", + "0_0_-1_0_1 0.00023991849\n", + "0_0_1_0_1 0.00023991849\n", + "0_1_1_-1_0 0.006020448\n", + "0_0_1_-1_0 2.5029844e-05\n", + "0_3_0_-1_0 0.38995275\n", + "0_2_0_-1_0 0.006020448\n", + "0_1_0_-1_0 0.55499125\n", + "0_0_0_-1_0 0.068558276\n", + "0_3_-1_-1_0 0.38995275\n", + "0_2_-1_-1_0 0.006020448\n", + "0_1_-1_-1_0 0.006020448\n", + "0_0_-1_-1_0 2.5029844e-05\n", + "0_2_-1_0_0 0.55499125\n", + "0_1_-1_0_0 0.006020448\n", + "0_0_-1_0_0 0.068558276\n", + "0_3_-1_0_0 0.38995275\n", + "0_1_0_0_-1 0.55499125\n", + "0_2_0_0_-1 0.55499125\n", + "0_3_0_0_-1 0.006020448\n", + "0_1_1_0_-1 0.006020448\n", + "0_2_-1_0_-1 0.55499125\n", + "0_1_-1_0_-1 0.006020448\n", + "0_3_-1_0_-1 0.006020448\n", + "0_2_-1_1_-1 0.006020448\n", + "0_1_1_0_0 0.006020448\n", + "0_2_0_1_0 0.006020448\n", + "0_2_0_1_-1 0.006020448\n", + "0_2_-1_1_0 0.006020448\n", + "1_2_0_1_0 0.38995275\n", + "1_1_0_1_0 0.068558276\n", + "1_2_-1_1_0 0.38995275\n", + "1_1_-1_1_0 2.5029844e-05\n", + "1_3_-1_1_0 0.006020448\n", + "1_3_-1_-1_0 0.006020448\n", + "1_1_-1_-1_0 2.5029844e-05\n", + "1_3_0_-1_0 0.006020448\n", + "1_1_1_0_0 0.068558276\n", + "1_3_-1_0_0 0.55499125\n", + "1_2_-1_0_0 0.38995275\n", + "1_1_-1_0_1 0.00023991849\n", + "1_2_-1_0_1 0.006020448\n", + "1_3_-1_0_1 0.55499125\n", + "1_2_0_0_1 0.006020448\n", + "1_3_0_0_1 0.55499125\n", + "1_1_1_0_1 0.00023991849\n", + "1_3_0_-1_1 0.006020448\n", + "1_2_0_1_1 0.006020448\n", + "1_2_-1_1_1 0.006020448\n", + "1_3_-1_1_1 0.006020448\n", + "1_1_0_1_1 0.00023991849\n", + "1_3_0_1_1 0.006020448\n", + "1_1_0_-1_1 0.00023991849\n", + "1_3_-1_-1_1 0.006020448\n", + "1_3_0_1_0 0.006020448\n", + "1_2_-1_1_-1 0.006020448\n", + "1_2_0_1_-1 0.006020448\n", + "1_2_0_0_-1 0.006020448\n", + "1_2_-1_0_-1 0.006020448\n", + "2_3_1_-1_1 0.006020448\n", + "2_3_0_-1_1 0.55499125\n", + "2_2_0_-1_1 0.00023991849\n", + "2_3_-1_-1_1 0.006020448\n", + "2_2_0_1_1 0.00023991849\n", + "2_3_-1_0_1 0.006020448\n", + "2_2_-1_0_1 0.00023991849\n", + "2_3_0_0_1 0.55499125\n", + "2_3_1_0_1 0.006020448\n", + "2_2_1_0_1 0.00023991849\n", + "2_3_1_0_0 0.006020448\n", + "2_2_1_0_0 0.068558276\n", + "2_2_0_1_0 0.068558276\n", + "2_2_-1_1_0 2.5029844e-05\n", + "2_2_-1_-1_0 2.5029844e-05\n", + "2_3_-1_-1_0 0.006020448\n", + "2_3_1_-1_0 0.006020448\n", + "2_3_0_-1_0 0.55499125\n", + "2_3_-1_0_0 0.006020448\n", + "3_3_-1_1_0 2.5029844e-05\n", + "3_3_0_1_0 0.068558276\n", + "3_3_1_1_0 2.5029844e-05\n", + "3_3_-1_0_-1 0.00023991849\n", + "3_3_1_0_0 0.068558276\n", + "3_3_1_0_-1 0.00023991849\n", + "3_3_0_-1_-1 0.00023991849\n", + "3_3_0_1_-1 0.00023991849\n" + ] + } + ], "source": [ "import sisl\n", "\n", @@ -249,7 +350,7 @@ }, { "cell_type": "code", - "execution_count": 50, + "execution_count": 73, "metadata": {}, "outputs": [ { @@ -258,7 +359,7 @@ "60" ] }, - "execution_count": 50, + "execution_count": 73, "metadata": {}, "output_type": "execute_result" } @@ -269,7 +370,7 @@ }, { "cell_type": "code", - "execution_count": 83, + "execution_count": 74, "metadata": {}, "outputs": [ { @@ -311,19 +412,19 @@ }, { "cell_type": "code", - "execution_count": 54, + "execution_count": 75, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "diff: 0.0\n" + "diff: 0.005604748\n" ] }, { "data": { - "image/png": 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", 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RAMAcYQQAMOd7GD3++OMKhUKqr6/3uykAQJbyNYxaWlr07LPP6vLLL/ezGQBAlvMtjI4fP6558+bpueee0/nnn+9XMwCAAPAtjOrq6jR79mzV1NScc7t4PC7HcfotAICRxZcLpb788stqbW1VS0vLoNs2Njbq4Ycf9qMMAECW8PzMqLOzU4sWLdKLL76oUaNGDbr98uXLFYvF+pbOzk6vSwIAZLiQ67qeXmt906ZN+tGPfqTc3Ny+db29vQqFQsrJyVE8Hu/33Dc5jqNIJKKYpCIvCzPALSSSbCMtt5DwvQluKZBBgnCsgtAHyZEUUSwWU1HRuX+je/423fXXX6+PPvqo37oFCxZowoQJWrp06TmDCAAwMnkeRoWFhZo0aVK/daNHj1ZpaekZ6wEAkLgCAwAgA6TltuPvvvtuOpoBAGQpzowAAOYIIwCAOcIIAGCOMAIAmCOMAADm0jKbDkB2CMa3/pEsv8fbcaTi4uS25Z8FAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc3nWBZyNezQmt6jIuoxhSfi8/5w0/CmRSLj+t+F7C1IoJ+R7G34fq/SMdzDaYLyTk46xSBZnRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADDnSxh9/vnnuuOOO1RaWqqCggJNnjxZe/fu9aMpAEAAeP6l16+++krTp0/XjBkz9Oabb+rb3/62Dh48qPPPP9/rpgAAAeF5GK1atUoVFRV6/vnn+9ZVVVV53QwAIEA8f5vujTfeUHV1tW655RaNGTNGV1xxhZ577rmzbh+Px+U4Tr8FADCyeB5Gn3zyidauXavx48fr7bff1j333KOFCxdqw4YNA27f2NioSCTSt1RUVHhdEgAgw4Vc1/X0an/5+fmqrq7W+++/37du4cKFamlp0c6dO8/YPh6PKx6P9z12HEcVFRU6ejSmoiy/UKrfRtqFFIcjHRfOdLlwZsZgvJPj93g7jqPi4ohiscF/n3ve3bFjx+qyyy7rt+7SSy/Vp59+OuD24XBYRUVF/RYAwMjieRhNnz5d+/fv77fuwIEDuuiii7xuCgAQEJ6H0f33369du3bpscce06FDh7Rx40atX79edXV1XjcFAAgIz8PoqquuUlNTk1566SVNmjRJjzzyiFavXq158+Z53RQAICA8n8AwXI7jKBKJMIEhCUH4gDNd+EA7OYx38hjvwZlOYAAAIFWEEQDAHGEEADBHGAEAzBFGAABzhBEAwJznt5DwSqg4Iv8nZ/orJH+nfqZjGm46psj6fZwkKeHzNFzJ/6m4QZl2nZ4py4x3tuHMCABgjjACAJgjjAAA5ggjAIA5wggAYI4wAgCYI4wAAOYIIwCAOcIIAGCOMAIAmCOMAADmCCMAgDnCCABgjjACAJgjjAAA5ggjAIA5wggAYI4wAgCYI4wAAOYIIwCAOcIIAGCOMAIAmCOMAADm8qwLOBv3aExuUZF1GcOS8Hn/oZyQzy1IbsL1vQ2/j5Mk5aThz66Ezx0JzHinYcAZ7+SkY7yTxZkRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzBFGAABznodRb2+vGhoaVFVVpYKCAl188cV65JFH5LqZ8+UqAEBm8fwKDKtWrdLatWu1YcMGTZw4UXv37tWCBQsUiUS0cOFCr5sDAASA52H0/vvv66abbtLs2bMlSePGjdNLL72kPXv2eN0UACAgPH+b7pprrlFzc7MOHDggSfrwww+1Y8cOzZo1a8Dt4/G4HMfptwAARhbPz4yWLVsmx3E0YcIE5ebmqre3VytXrtS8efMG3L6xsVEPP/yw12UAALKI52dGr776ql588UVt3LhRra2t2rBhg37/+99rw4YNA26/fPlyxWKxvqWzs9PrkgAAGc7zM6MlS5Zo2bJluu222yRJkydPVkdHhxobG1VbW3vG9uFwWOFw2OsyAABZxPMzoxMnTijnGzcTyc3NVSIdNzEBAGQlz8+M5syZo5UrV6qyslITJ07UBx98oCeffFJ33XWX100BAALC8zB65pln1NDQoF/+8pfq7u5WNBrVL37xC61YscLrpgAAARFyM+zSCI7jKBKJ6OjRmIqy/LbjfhtptyUeDm5DnRzGO3mM9+Acx1FxcUSx2OC/z7k2HQDAHGEEADBHGAEAzBFGAABzhBEAwJznU7vxX37PhknHzKcgzOiR/J/5lA6Md/IY7+T4Pd6p7J0zIwCAOcIIAGCOMAIAmCOMAADmCCMAgDnCCABgjjACAJgjjAAA5ggjAIA5wggAYI4wAgCYI4wAAOYIIwCAOcIIAGCOMAIAmCOMAADmCCMAgDnCCABgjjACAJgjjAAA5ggjAIA5wggAYI4wAgCYI4wAAObyrAs4m1BxRCHrIoYpJNfX/Sd83Xv65KThT6JEGg6W3/1IRx/chL//ZpFZ/B5v13Gk4khS23JmBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAXMphtH37ds2ZM0fRaFShUEibNm3q97zrulqxYoXGjh2rgoIC1dTU6ODBg17VCwAIoJTDqKenR1OmTNGaNWsGfP6JJ57Q008/rXXr1mn37t0aPXq0Zs6cqZMnTw67WABAMKV8OaBZs2Zp1qxZAz7nuq5Wr16t3/72t7rpppskSX/5y19UVlamTZs26bbbbhtetQCAQPL0M6P29nZ1dXWppqamb10kEtG0adO0c+fOAX8mHo/LcZx+CwBgZPE0jLq6uiRJZWVl/daXlZX1PfdNjY2NikQifUtFRYWXJQEAsoD5bLrly5crFov1LZ2dndYlAQDSzNMwKi8vlyQdOXKk3/ojR470PfdN4XBYRUVF/RYAwMjiaRhVVVWpvLxczc3Nfescx9Hu3bt19dVXe9kUACBAUp5Nd/z4cR06dKjvcXt7u9ra2lRSUqLKykrV19fr0Ucf1fjx41VVVaWGhgZFo1HNnTvXy7oBAAGSchjt3btXM2bM6Hu8ePFiSVJtba1eeOEF/epXv1JPT49+/vOf6+jRo7r22mv11ltvadSoUd5VDQAIlJDruhl1n2HHcRSJRBSTlO2fHvl+2/E03IY6lOP/zd/9Pk4Stx0HLDiOo+LiiGKx2KDzAcxn0wEAQBgBAMwRRgAAc4QRAMAcYQQAMJfy1O50cY/G5Gb51Rj8nvzk9+wtSUok0jDTzfcW0jMr0O9jlZ7x9r8NYCCcGQEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADCXZ13A2YSKIwpZFzFMIbm+7j+R8HX3kqRQjv+j4PdxkqREwv82cnz+0y4d4w1Y4cwIAGCOMAIAmCOMAADmCCMAgDnCCABgjjACAJgjjAAA5lIOo+3bt2vOnDmKRqMKhULatGlT33OnTp3S0qVLNXnyZI0ePVrRaFR33nmnDh8+7GXNAICASTmMenp6NGXKFK1Zs+aM506cOKHW1lY1NDSotbVVr732mvbv368bb7zRk2IBAMEUcl13yF9ND4VCampq0ty5c8+6TUtLi6ZOnaqOjg5VVlYOuk/HcRSJRBSTVDTUwjIEV2BIso20XIHB9ya4AgPwDY7jqLg4olgspqKic/9G9/1yQLFYTKFQSMXFxQM+H4/HFY/H+x47juN3SQCADOPr33InT57U0qVLdfvtt581FRsbGxWJRPqWiooKP0sCAGQg38Lo1KlTuvXWW+W6rtauXXvW7ZYvX65YLNa3dHZ2+lUSACBD+fI23ekg6ujo0DvvvHPO9wrD4bDC4bAfZQAAsoTnYXQ6iA4ePKitW7eqtLTU6yYAAAGTchgdP35chw4d6nvc3t6utrY2lZSUaOzYsbr55pvV2tqqzZs3q7e3V11dXZKkkpIS5efne1c5ACAwUp7a/e6772rGjBlnrK+trdVDDz2kqqqqAX9u69atuu666wbdP1O7k8fU7uQxtRtIP1+ndl933XU6V34N42tLAIARimvTAQDMEUYAAHOEEQDAHGEEADBHGAEAzPl+odShco/G5A4yFTDT+T0TNx3Trt1EGqZd+96C/9OuJf+nXgdlvIGBcGYEADBHGAEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMEcYAQDMEUYAAHOEEQDAXJ51AUEWygn5un834fq6f8n/Pkjp6Uci4XsTvmO8EWScGQEAzBFGAABzhBEAwBxhBAAwRxgBAMwRRgAAc4QRAMAcYQQAMJdyGG3fvl1z5sxRNBpVKBTSpk2bzrrt3XffrVAopNWrVw+jRABA0KUcRj09PZoyZYrWrFlzzu2ampq0a9cuRaPRIRcHABgZUr4c0KxZszRr1qxzbvP555/rvvvu09tvv63Zs2cPuTgAwMjg+bXpEomE5s+fryVLlmjixImDbh+PxxWPx/seO47jdUkAgAzn+QSGVatWKS8vTwsXLkxq+8bGRkUikb6loqLC65IAABnO0zDat2+fnnrqKb3wwgsKhZK7+u/y5csVi8X6ls7OTi9LAgBkAU/D6L333lN3d7cqKyuVl5envLw8dXR06IEHHtC4ceMG/JlwOKyioqJ+CwBgZPH0M6P58+erpqam37qZM2dq/vz5WrBggZdNAQACJOUwOn78uA4dOtT3uL29XW1tbSopKVFlZaVKS0v7bX/eeeepvLxcl1xyyfCrBQAEUsphtHfvXs2YMaPv8eLFiyVJtbW1euGFFzwrDAAwcqQcRtddd51cN/nbBv/73/9OtQkAwAjDtekAAOYIIwCAOcIIAGCOMAIAmPP82nTDdXpyRBCuUZfcNSiGzk3DMfK7D1J6+oHkMN7w0unf48lMesu4MDp27JgkqbKSa9QNqjhiXYE3gtIPJIfxHnGOHTumSOTc4x5yU5mnnQaJREKHDx9WYWFh0te3cxxHFRUV6uzszNrLCQWhDxL9yCRB6IMUjH4EoQ9S6v1wXVfHjh1TNBpVTs65PxXKuDOjnJwcXXjhhUP62SBc2y4IfZDoRyYJQh+kYPQjCH2QUuvHYGdEpzGBAQBgjjACAJgLRBiFw2E9+OCDCofD1qUMWRD6INGPTBKEPkjB6EcQ+iD524+Mm8AAABh5AnFmBADIboQRAMAcYQQAMEcYAQDMEUYAAHOEEQDAHGEEADBHGAEAzP0fm88S+64sRagAAAAASUVORK5CYII=", "text/plain": [ "
" ] @@ -441,17 +542,27 @@ }, { "cell_type": "code", - "execution_count": 168, + "execution_count": 5, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Atoms{species: 1,\n", + "Atoms{species: 4,\n", + " Atom{H, Z: 1, mass(au): 1.00794, maxR: 3.72858,\n", + " AtomicOrbital{3sZ1, q0: 0.0, Orbital{R: 2.37706, q0: 0.0}},\n", + " AtomicOrbital{3pyZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3pzZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3pxZ1, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dxyZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dyzZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dz2Z1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dxzZ1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}},\n", + " AtomicOrbital{3dx2-y2Z1P, q0: 0.0, Orbital{R: 3.72858, q0: 0.0}}\n", + " }: 444,\n", " Atom{Au, Z: 79, mass(au): 196.96657, maxR: 3.64762,\n", " AtomicOrbital{6sZ1, q0: 0.0, Orbital{R: 3.46981, q0: 0.0}},\n", - " AtomicOrbital{6sZ2, q0: 0.0, Orbital{R: 2.21249, q0: 0.0}},\n", " AtomicOrbital{6pyZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", " AtomicOrbital{6pzZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", " AtomicOrbital{6pxZ1, q0: 0.0, Orbital{R: 3.64762, q0: 0.0}},\n", @@ -459,32 +570,247 @@ " AtomicOrbital{5dyzZ1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", " AtomicOrbital{5dz2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", " AtomicOrbital{5dxzZ1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", - " AtomicOrbital{5dx2-y2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}},\n", - " AtomicOrbital{5dxyZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dyzZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dz2Z2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dxzZ2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}},\n", - " AtomicOrbital{5dx2-y2Z2, q0: 0.0, Orbital{R: 1.24515, q0: 0.0}}\n", - " }: 4,\n", + " AtomicOrbital{5dx2-y2Z1, q0: 0.0, Orbital{R: 3.30048, q0: 0.0}}\n", + " }: 14,\n", + " Atom{H, Z: 1, mass(au): 1.00794, maxR: 1.98971,\n", + " AtomicOrbital{1sZ1, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pyZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pzZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}},\n", + " AtomicOrbital{2pxZ1P, q0: 0.0, Orbital{R: 1.98971, q0: 0.0}}\n", + " }: 18,\n", + " Atom{S, Z: 16, mass(au): 32.06500, maxR: 2.92053,\n", + " AtomicOrbital{2sZ1, q0: 0.0, Orbital{R: 2.92053, q0: 0.0}},\n", + " AtomicOrbital{2pyZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{2pzZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{2pxZ1, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dxyZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dyzZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dz2Z1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dxzZ1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}},\n", + " AtomicOrbital{3dx2-y2Z1P, q0: 0.0, Orbital{R: 2.39082, q0: 0.0}}\n", + " }: 2,\n", "}\n" ] + } + ], + "source": [ + "import sisl\n", + "basis = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX').read_basis()\n", + "basis_new = sisl.io.siesta.orbindxSileSiesta('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX')\n", + "# print(basis)\n", + "# print(basis)\n", + "print(basis_new.read_basis())\n" + ] + }, + { + "cell_type": "code", + "execution_count": 47, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'H': '1s1p', 'Au': '1s1p1d', 'S': '1s1p1d', 'C': '1s1p1d'}\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "from collections import Counter\n", + "# 指定文件路径\n", + "file_path = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX'\n", + "\n", + "# 使用with语句打开文件，确保文件在操作完成后自动关闭\n", + "with open(file_path, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "basis = {}\n", + "all_orb_num = lines[0].split()[0]\n", + "all_elements = []\n", + "all_ia = []\n", + "all_l_info = []\n", + "\n", + "for i in range(3, 3+int(all_orb_num)):\n", + " line = lines[i].split()\n", + " all_elements.append(line[3])\n", + " all_ia.append(int(line[1]))\n", + " all_l_info.append(line[6])\n", + "\n", + "element_type = list(set(all_elements))\n", + "all_ia = np.array(all_ia)\n", + "all_l_info = np.array(all_l_info)\n", + "\n", + "\n", + "for e in element_type:\n", + " first_e_ia = all_elements.index(e)\n", + " mask = all_ia == all_ia[first_e_ia]\n", + " select_l_info = Counter(all_l_info[mask])\n", + " counted_basis_list = []\n", + " for l in select_l_info.keys():\n", + " if l == '0':\n", + " counted_basis_list.append(str(int(select_l_info['0']/1))+'s')\n", + " elif l == '1':\n", + " counted_basis_list.append(str(int(select_l_info['1']/3))+'p')\n", + " elif l == '2':\n", + " counted_basis_list.append(str(int(select_l_info['2']/5))+'d')\n", + " elif l == '3':\n", + " counted_basis_list.append(str(int(select_l_info['3']/7))+'f')\n", + " basis[str(e)] = \"\".join(counted_basis_list)\n", + " \n", + "print(basis)" + ] + }, + { + "cell_type": "code", + "execution_count": 51, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "info:0: SislInfo: Siesta basis information is read from /personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX, the radial functions are not accessible.\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n" + ] }, { "data": { "text/plain": [ - "4" + "" ] }, - "execution_count": 168, + "execution_count": 51, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "basis = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/Au_cell.ORB_INDX').read_basis()\n", - "# print(basis)\n", - "print(basis)\n", - "len(basis)" + "struct = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "\n", + "struct = sisl.get_sile(struct).read_geometry()\n", + "na = struct.na\n", + "struct.atoms" + ] + }, + { + "cell_type": "code", + "execution_count": 57, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{1: 'H', 2: 'C', 3: 'S', 4: 'Au'}\n", + "['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'H', 'H', 'C', 'S', 'H', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'C', 'C', 'H', 'Au', 'H', 'H', 'S', 'C', 'H', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au']\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "from collections import Counter\n", + "# 指定文件路径\n", + "file_path1 = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "file_path2 = '/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf'\n", + "# 使用with语句打开文件，确保文件在操作完成后自动关闭\n", + "with open(file_path1, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "counter_start_end = []\n", + "for i in range(len(lines)):\n", + " line = lines[i].split()\n", + " if 'AtomicCoordinatesAndAtomicSpecies' in line:\n", + " counter_start_end.append(i)\n", + "\n", + "struct_xyz = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) \n", + "element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])]\n", + "\n", + "\n", + "\n", + "with open(file_path2, 'r') as file:\n", + " # 读取文件内容\n", + " lines = file.readlines()\n", + "\n", + "counter_start_end = []\n", + "for i in range(len(lines)):\n", + " line = lines[i].split()\n", + " if 'ChemicalSpeciesLabel' in line:\n", + " counter_start_end.append(i)\n", + "element_symbol = {}\n", + "for i in range(counter_start_end[0]+1, counter_start_end[1]):\n", + " line = lines[i].split()\n", + " element_symbol[int(line[0])] = line[2]\n", + "print(element_symbol)\n", + "\n", + "element = [element_symbol[int(e)] for e in element_type]\n", + "print(element)" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "info:0: SislInfo: Siesta basis information is read from /personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.ORB_INDX, the radial functions are not accessible.\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n", + "warn:0: SislWarning: fdfSileSiesta(tran.fdf, base=.) is trying to include file: ELEC.fdf but the file seems not to exist? Will disregard file!\n" + ] + }, + { + "data": { + "text/plain": [ + "array([[17.73423804, 0. , 0. ],\n", + " [ 0. , 17.73423804, 0. ],\n", + " [ 0. , 0. , 51.34007168]])" + ] + }, + "execution_count": 62, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "struct = sisl.get_sile('/personal/DeepTB/dptb_Zjj/DFTIO/dftio/dftio/io/siesta/tran.fdf').read_geometry()\n", + "struct.xyz.astype(np.float32)\n", + "struct.cell" + ] + }, + { + "cell_type": "code", + "execution_count": 61, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1.8024902317392844e-06" + ] + }, + "execution_count": 61, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "abs(struct_xyz-struct.xyz).max()" ] } ], diff --git a/dftio/io/siesta/siesta_parser.py b/dftio/io/siesta/siesta_parser.py index 9bd0415..e85ec48 100644 --- a/dftio/io/siesta/siesta_parser.py +++ b/dftio/io/siesta/siesta_parser.py @@ -23,98 +23,311 @@ def __init__( **kwargs ): super(SiestaParser, self).__init__(root, prefix) - - - def find_content(self,path,str_to_find): - # 用于存储包含SystemLabel标签的文件及其内容 - fdf_files_with_system_label_content = {} + + @staticmethod + def convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom): + """ + Convert k-points from units of 1/Bohr to units of 2π/a, where 'a' is the lattice constant. + + Parameters + ---------- + kpoints_bohr_inv : array-like or float + K-points in units of inverse Bohr radius (1/Bohr). + lattice_const_a_angstrom : float + Lattice constant 'a' in Angstroms. + + Returns + ------- + kpoints_twopi_over_a : array-like or float + K-points in units of 2π/a. + + Notes + ----- + The conversion uses the Bohr radius (a₀ = 0.529177 Å) and the provided lattice constant. + """ + a0 = 0.529177 # Bohr radius in Å + scale = lattice_const_a_angstrom / (a0 * 2*np.pi) + kpoints_twopi_over_a = np.dot(kpoints_bohr_inv, scale) + return kpoints_twopi_over_a + + @staticmethod + def find_content(path, str_to_find, + for_system_label=False, + for_Kpt_bands=False): + if for_system_label and for_Kpt_bands: + raise ValueError("for_system_label and for_Kpt_bands \ + cannot both be True at the same time.") file_path = None system_label_content = None - # 遍历给定路径及其子目录 - for root, dirs, files in os.walk(path): + targeted_files = [] + for root, _, files in os.walk(path): for file in files: - if file.endswith('.fdf'): + if not for_Kpt_bands and not file.endswith('.fdf'): + # Skip files that are not FDF files except for k-point bands search + continue + + if for_Kpt_bands: + # SIESTA outputs the kpoints for band in log when + # WriteKbands is set to true. + # However, the name of the log file is not fixed. + # Therefore, we target the log file by searching for 'WELCOME' + # in all the files in the directory except for some specific file types. + skip_format = ['.TSHS', '.DM', 'xml','BONDS','ORB_INDX',\ + 'psf','nc','ion','psdump','xml'] + if any(file.endswith(ext) for ext in skip_format): + continue + file_path = os.path.join(root, file) + try: - with open(file_path, 'r', encoding='utf-8') as f: + with open(file_path, 'r') as f: content = f.read() - # 使用正则表达式匹配SystemLabel及其后面的内容 - match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content) + # Search for the string in the content with case insensitivity + # because SIESTA input files are case-insensitive. + match = re.search(r'\b'+str_to_find+r'\b\s*(\S+)', content, re.IGNORECASE) if match: - system_label_content = match.group(1) - fdf_files_with_system_label_content[file_path] = system_label_content - break - except: - print(f"don't find {str_to_find} in {file_path}") + targeted_files.append(file_path) + if for_system_label: + system_label_content = match.group(1) + except Exception as e: + print(f"Skipping file {file_path} due to error: {e}") + continue + + + if for_system_label and system_label_content is None: + print(f"Warning: Don't find {str_to_find} in {file_path}.\ + use SIESTA default value: siesta") + system_label_content = "siesta" + + if len(targeted_files) > 1: + file_path = targeted_files[-1] + print(f"Warning: Multiple files found containing '{str_to_find}': {targeted_files}.\n \ + Using the last one: {file_path}.") + elif len(targeted_files) == 1: + file_path = targeted_files[0] + elif len(targeted_files) == 0: + raise FileNotFoundError(f"No file found containing '{str_to_find}' in {path}") - if system_label_content is None: - print(f"don't find {str_to_find} in {file_path}, use the default value: siesta") - return file_path, system_label_content # essential def get_structure(self,idx): path = self.raw_datas[idx] - struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - struct = sisl.get_sile(struct).read_geometry() + lattice_vectors,_ = SiestaParser.find_content(path= path,str_to_find='LatticeVectors') + struct,_ = SiestaParser.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') + chemspecis,_ = SiestaParser.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + + with open(lattice_vectors, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'LatticeVectors' in lines[i].split(): + counter_start_end.append(i) + assert len(counter_start_end) == 2, "LatticeVectors section not found or malformed." + # Extract lattice vectors + lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + + with open(struct, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'AtomicCoordinatesAndAtomicSpecies' in lines[i].split(): + counter_start_end.append(i) + struct_xyz = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])] + + with open(chemspecis, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'ChemicalSpeciesLabel' in lines[i].split(): + counter_start_end.append(i) + element_index = {} + for i in range(counter_start_end[0]+1, counter_start_end[1]): + element_index[int(lines[i].split()[0])] = lines[i].split()[1] + element_index_all = [element_index[int(e)] for e in element_type] + + + # struct = sisl.get_sile(struct).read_geometry() structure = { - _keys.ATOMIC_NUMBERS_KEY: np.array([struct.atoms[i].Z for i in range(struct.na)], dtype=np.int32), + _keys.ATOMIC_NUMBERS_KEY: np.array(element_index_all, dtype=np.int32), _keys.PBC_KEY: np.array([True, True, True]) # abacus does not allow non-pbc structure } - structure[_keys.POSITIONS_KEY] = struct.xyz.astype(np.float32)[np.newaxis, :, :] - structure[_keys.CELL_KEY] = struct.cell.astype(np.float32)[np.newaxis, :, :] + structure[_keys.POSITIONS_KEY] = struct_xyz.astype(np.float32)[np.newaxis, :, :] + structure[_keys.CELL_KEY] = lattice_vec.astype(np.float32)[np.newaxis, :, :] return structure # essential - def get_eigenvalue(self, idx): - pass + def get_eigenvalue(self, idx, band_index_min=0): + """ + Extracts the eigenvalues and k-points from SIESTA output files for a given calculation index. + k-point coordinates are extracted from log file ( ensure "WriteKbands .true." in SIESTA input file). + Eigenvalues are extracted from the corresponding ".bands" file. + Now it supports only non-spin-polarized calculations. + Args: + idx (int): Index of the calculation in `self.raw_datas` to process. + band_index_min (int, optional): Minimum band index to include in the output. Defaults to 0. + Returns: + dict: A dictionary containing: + - _keys.ENERGY_EIGENVALUE_KEY (np.ndarray): Eigenvalues of shape (1, num_kpts, num_bands), dtype float32. + - _keys.KPOINT_KEY (np.ndarray): K-point coordinates of shape (num_kpts, 3), dtype float32. + """ + + # Check if WriteKbands is set to true in the SIESTA input file + RUN_file, _ = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='WriteKbands', + for_Kpt_bands=False) + with open(RUN_file, 'r') as file: + lines = file.readlines() + for line in lines: + if 'WriteKbands' in line.split(): + if 'true' not in line.lower() or "t" not in line.lower(): + raise ValueError("WriteKbands is not set to true in the SIESTA input file. \ + Cannot extract k-points and eigenvalues.") + + # Determine log_file, system_label, and eigs_file(.bands) + log_file,_ = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='WELCOME', + for_Kpt_bands=True) + assert os.path.exists(log_file), f"Log file {log_file} does not exist." + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) + assert system_label is not None, "SystemLabel not defined." + eigs_file = os.path.join(self.raw_datas[idx], system_label + ".bands") + assert os.path.exists(eigs_file), f"Eigenvalue file {eigs_file} does not exist." + + # Extract k-points from the log file + kpts = [] + with open(log_file, 'r') as file: + lines = file.readlines() + for i, line in enumerate(lines): + if 'siesta: Band k vectors' in line: + for data_line in lines[i+2:]: + if not data_line.strip(): # skip empty lines + break + match = re.match(r'\s*\d+\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)\s+([-\d\.Ee+]+)', data_line) + if match: + kvec = tuple(float(match.group(j)) for j in range(1, 4)) + kpts.append(kvec) + else: + break + break + if len(kpts) == 0: + raise ValueError("No k-points found in the log file.") + kpts = np.array(kpts) # in units of Bohr^-1 + + # unit from Bohr^-1 to 2π/a + lattice_vec_path,_ = SiestaParser.find_content(path=self.raw_datas[idx],str_to_find='LatticeVectors') + with open(lattice_vec_path, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'LatticeVectors' in lines[i].split(): + counter_start_end.append(i) + lattice_vec = np.array([lines[i].split()[0:3] for i in range(counter_start_end[0]+1, counter_start_end[1])], dtype=np.float32) + kpts = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpts, lattice_vec) # in units of 2π/a + + + # Extract eigenvalues from the eigs_file(.bands) + eigs = [] + eigs_k = [] # eigenvalues for each k-point + with open(eigs_file, 'r') as file: + lines = file.readlines() + ## Determine the Gamma-only case or band case + isGamma :bool = None + start_line : int = None + if len(lines[2].split()) == 3: ### Gamma-only case + isGamma = True + start_line = 2 + assert lines[2].split()[2] == '1', \ + "The detected file is Gamma-only, but the number of k-points is not 1." + elif len(lines[3].split()) == 3: ### Band case + isGamma = False + start_line = 3 + assert lines[3].split()[2] == str(len(kpts)), \ + "The detected file is a band case, but the number of k-points does not match the number of k-points found in the log file." + else: + raise ValueError("Unexpected format in .band file. Expected Gamma-only or band case.") + + for idx, line in enumerate(lines[start_line:]): + # Etract the number of bands, spin_degree and k-points from the first line + if idx == 0: + Num_bands = int(line.split()[0]) + spin_degree = int(line.split()[1]) + if spin_degree != 1: + raise NotImplementedError("Only support non-spin-polarized calculations.") + Num_kpts = int(line.split()[2]) + assert Num_kpts == len(kpts), f"Number of k-points in file ({Num_kpts}) does not match the number of k-points found ({len(kpts)})." + continue + # Extract eigenvalues for each k-point + if line.strip(): # eliminate empty lines + eigs_k.extend([float(val) for val in line.strip().split()]) + if (isGamma and len(eigs_k) == Num_bands + 3) \ + or (not isGamma and len(eigs_k) == Num_bands + 1): + skip = 3 if isGamma else 1 + eigs.append(eigs_k[skip:]) + eigs_k = [] + + if len(eigs) == Num_kpts: # if we have collected all k-points + break + + eigs = np.array(eigs)[np.newaxis, :, band_index_min:] + assert eigs.shape[1] == len(kpts), \ + f"Number of kpoints for eigenvalues ({eigs.shape[1]}) does not match the number of k-points in Kline ({len(kpts)})." + return {_keys.ENERGY_EIGENVALUE_KEY: eigs.astype(np.float32), _keys.KPOINT_KEY: kpts.astype(np.float32)} + + # essential def get_basis(self,idx): # {"Si": "2s2p1d"} path = self.raw_datas[idx] - _,system_label = self.find_content(path=path,str_to_find='SystemLabel') + _,system_label = SiestaParser.find_content(path=path,str_to_find='SystemLabel',for_system_label=True) if system_label is None: system_label = "siesta" # tshs = self.raw_datas[idx]+ "/"+system_label+".TSHS" # hamil = sisl.Hamiltonian.read(tshs) ORB_INDX = self.raw_datas[idx]+ "/"+system_label+".ORB_INDX" - ORB_INDX = sisl.get_sile(ORB_INDX ).read_basis() - na = len(ORB_INDX) - basis_siesta = {} - basis = {} - for i in range(na): - if ORB_INDX[i].tag not in basis_siesta.keys(): - basis_siesta[ORB_INDX[i].tag] = [] - for j in range(ORB_INDX[i].no): - basis_siesta[ORB_INDX[i].tag].append(ORB_INDX[i].orbitals[j].name()) + with open(ORB_INDX , 'r') as file: + lines = file.readlines() - for atom_type in basis_siesta.keys(): - split_basis = [] - for i in range(len(basis_siesta[atom_type])): - split_basis.append(list(basis_siesta[atom_type][i])[1]) - - counted_basis = Counter(split_basis) - + basis = {} + all_orb_num = lines[0].split()[0] + all_elements = [] + all_ia = [] + all_l_info = [] + + for i in range(3, 3+int(all_orb_num)): + line = lines[i].split() + all_elements.append(line[3]) + all_ia.append(int(line[1])) + all_l_info.append(line[6]) + + element_type = list(set(all_elements)) + all_ia = np.array(all_ia) + all_l_info = np.array(all_l_info) + + + for e in element_type: + first_e_ia = all_elements.index(e) + mask = all_ia == all_ia[first_e_ia] + select_l_info = Counter(all_l_info[mask]) counted_basis_list = [] - for basis_type in counted_basis.keys(): - if basis_type == 's': - counted_basis_list.append(str(int(counted_basis['s']/1))+'s') - elif basis_type == 'p': - assert abs(counted_basis['p']%3)<1e-6, "p orbital is not multiple of 3" - counted_basis_list.append(str(int(counted_basis['p']/3))+'p') - elif basis_type == 'd': - assert abs(counted_basis['d']%5)<1e-6, "d orbital is not multiple of 5" - counted_basis_list.append(str(int(counted_basis['d']/5))+'d') - elif basis_type == 'f': - assert abs(counted_basis['f']%7)<1e-6, "f orbital is not multiple of 7" - counted_basis_list.append(str(int(counted_basis['f']/7))+'f') - - basis[atom_type] = "".join(counted_basis_list) + for l in select_l_info.keys(): + if l == '0': + counted_basis_list.append(str(int(select_l_info['0']/1))+'s') + elif l == '1': + counted_basis_list.append(str(int(select_l_info['1']/3))+'p') + elif l == '2': + counted_basis_list.append(str(int(select_l_info['2']/5))+'d') + elif l == '3': + counted_basis_list.append(str(int(select_l_info['3']/7))+'f') + basis[str(e)] = "".join(counted_basis_list) return basis @@ -122,14 +335,37 @@ def get_basis(self,idx): # essential def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, density_matrix: bool = False): path = self.raw_datas[idx] - _,system_label = self.find_content(path=self.raw_datas[idx],str_to_find='SystemLabel') + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) if system_label is None: system_label = "siesta" hamiltonian_dict, overlap_dict, density_matrix_dict = None, None, None - struct,_ = self.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') - struct = sisl.get_sile(struct).read_geometry() - na = struct.na - element = [struct.atoms[i].Z for i in range(struct.na)] + struct,_ = SiestaParser.find_content(path= path, + str_to_find='AtomicCoordinatesAndAtomicSpecies') + chemspecis,_ = SiestaParser.find_content(path= path, + str_to_find='ChemicalSpeciesLabel') + + with open(struct, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + line = lines[i].split() + if 'AtomicCoordinatesAndAtomicSpecies' in line: + counter_start_end.append(i) + element_type = [lines[i].split()[3] for i in range(counter_start_end[0]+1, counter_start_end[1])] + na = len(element_type) + + with open(chemspecis, 'r') as file: + lines = file.readlines() + counter_start_end = [] + for i in range(len(lines)): + if 'ChemicalSpeciesLabel' in lines[i].split(): + counter_start_end.append(i) + element_symbol = {} + for i in range(counter_start_end[0]+1, counter_start_end[1]): + element_symbol[int(lines[i].split()[0])] = lines[i].split()[2] + element = [element_symbol[int(e)] for e in element_type] tshs = path+ "/"+system_label+".TSHS" if os.path.exists(tshs): @@ -191,9 +427,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens hamil_blocks = np.stack(hamil_blocks).astype(np.float32) for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), hamil_Rvec) i_norbs = site_norbits[i] @@ -232,9 +468,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens ovp_Rvec = Rvec[ovp_mask] for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), ovp_Rvec) i_norbs = site_norbits[i] @@ -252,7 +488,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens overlap_dict.update(dict(zip(keys, block[block_mask]))) if density_matrix: - _,system_label = self.find_content(path=self.raw_datas[idx],str_to_find='SystemLabel') + _,system_label = SiestaParser.find_content(path=self.raw_datas[idx], + str_to_find='SystemLabel', + for_system_label=True) if system_label is None: system_label = "siesta" DM_path = self.raw_datas[idx]+ "/"+system_label+".DM" @@ -277,9 +515,9 @@ def get_blocks(self, idx, hamiltonian: bool = False, overlap: bool = False, dens DM_Rvec = Rvec[DM_mask] for i in range(na): - si = ase.atom.chemical_symbols[element[i]] + si = element[i] for j in range(na): - sj = ase.atom.chemical_symbols[element[j]] + sj = element[j] keys = map(lambda x: "_".join([str(i),str(j),str(x[0].astype(np.int32)),\ str(x[1].astype(np.int32)),str(x[2].astype(np.int32))]), DM_Rvec) i_norbs = site_norbits[i] diff --git a/dftio/io/siesta/try_siesta.ipynb b/dftio/io/siesta/try_siesta.ipynb index 065df69..f49fe73 100644 --- a/dftio/io/siesta/try_siesta.ipynb +++ b/dftio/io/siesta/try_siesta.ipynb @@ -703,11 +703,11743 @@ "print(\"Row slice:\\n\", row_slice)\n", "print(\"Row slice (dense format):\\n\", row_slice.toarray())\n" ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "K-points in 2π/a units:\n", + " [[0. 0. 0. ]\n", + " [0.49999977 0. 0. ]]\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "\n", + "def convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom):\n", + " a0 = 0.529177 # Bohr radius in Å\n", + " scale = lattice_const_a_angstrom / (a0 * 2*np.pi)\n", + " kpoints_twopi_over_a = np.dot(kpoints_bohr_inv, scale)\n", + " return kpoints_twopi_over_a\n", + "\n", + "\n", + "kpoints_bohr_inv = np.array([\n", + " [0.000000, 0.000000, 0.000000],\n", + " [0.407635, 0.000000, 0.000000],\n", + "])\n", + "\n", + "# lattice_const_a_angstrom = np.array([4.0782999992, 4.0782999992, 4.0782999992]) # Lattice constant in Å\n", + "\n", + "\n", + "lattice_const_a_angstrom = np.array([ [4.0782999992,0.0000000000,0.0000000000],\n", + " [0.0000000000,4.0782999992,0.0000000000],\n", + " [0.0000000000,0.0000000000,4.0782999992]])\n", + "\n", + "kpoints_twopi_over_a = convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom)\n", + "print(\"K-points in 2π/a units:\\n\", kpoints_twopi_over_a)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find LatticeVectors in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/RUN_band.fdf\n", + "don't find LatticeVectors in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/STRUCT.fdf\n", + "/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/STRUCT.fdf\n" + ] + } + ], + "source": [ + "import os\n", + "path = \"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband\"\n", + "for_Kpt_bands = False\n", + "for_system_label = False\n", + "str_to_find = 'LatticeVectors'\n", + "\n", + "\n", + "if for_system_label and for_Kpt_bands:\n", + " raise ValueError(\"for_system_label and for_Kpt_bands \\\n", + " cannot both be True at the same time.\")\n", + "file_path = None\n", + "system_label_content = None\n", + "for root, _, files in os.walk(path):\n", + " for file in files:\n", + " if not for_Kpt_bands and not file.endswith('.fdf'):\n", + " continue\n", + " \n", + " file_path = os.path.join(root, file)\n", + " try:\n", + " with open(file_path, 'r', encoding='utf-8') as f:\n", + " content = f.read()\n", + " match = re.search(r'\\b'+str_to_find+r'\\b\\s*(\\S+)', content)\n", + " if match and for_system_label:\n", + " system_label_content = match.group(1)\n", + " break\n", + " except:\n", + " print(f\"don't find {str_to_find} in {file_path}\")\n", + "\n", + "if for_system_label and system_label_content is None:\n", + " print(f\"don't find {str_to_find} in {file_path}, use the default value: siesta\")\n", + "\n", + "print(file_path)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "from dftio.io.siesta.siesta_parser import SiestaParser\n", + "\n", + "\n", + "root = \"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta\"\n", + "prefix = \"siesta_out_withband\"\n", + "\n", + "parser = SiestaParser(root=root, prefix=prefix)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband']" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.raw_datas" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'atomic_numbers': array([79, 79, 79, 79], dtype=int32),\n", + " 'pbc': array([ True, True, True]),\n", + " 'pos': array([[[0. , 0. , 0. ],\n", + " [0. , 2.03915, 2.03915],\n", + " [2.03915, 0. , 2.03915],\n", + " [2.03915, 2.03915, 0. ]]], dtype=float32),\n", + " 'cell': array([[[4.0783, 0. , 0. ],\n", + " [0. , 4.0783, 0. ],\n", + " [0. , 0. , 4.0783]]], dtype=float32)}" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_structure(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find WELCOME in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/Au_cell.TSHS\n" + ] + }, + { + "data": { + "text/plain": [ + "-4.189" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_eigenvalue(0)['eigenvalue'][0, 10, 20]" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "don't find WELCOME in /personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out_withband/Au_cell.TSHS\n" + ] + }, + { + "data": { + "text/plain": [ + "{'eigenvalue': array([[[-11.9863, -9.2147, -9.2147, ..., 62.7709, 62.7709,\n", + " 62.7709],\n", + " [-11.9717, -9.2071, -9.2071, ..., 62.7298, 62.7552,\n", + " 62.7552],\n", + " [-11.9278, -9.1843, -9.1843, ..., 62.6078, 62.7076,\n", + " 62.7076],\n", + " ...,\n", + " [-11.8987, -9.1655, -9.1655, ..., 62.5433, 62.5433,\n", + " 62.5433],\n", + " [-11.9643, -9.2022, -9.2022, ..., 62.7138, 62.7138,\n", + " 62.7138],\n", + " [-11.9863, -9.2147, -9.2147, ..., 62.7709, 62.7709,\n", + " 62.7709]]], dtype=float32),\n", + " 'kpoint': array([[0. , 0. , 0. ],\n", + " [0.02500029, 0. , 0.02500029],\n", + " [0.05000059, 0. , 0.05000059],\n", + " [0.07499966, 0. , 0.07499966],\n", + " [0.09999996, 0. , 0.09999996],\n", + " [0.12500025, 0. , 0.12500025],\n", + " [0.15000054, 0. , 0.15000054],\n", + " 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0.15000054, 0.15000054],\n", + " [0.12500025, 0.12500025, 0.12500025],\n", + " [0.09999996, 0.09999996, 0.09999996],\n", + " [0.07499966, 0.07499966, 0.07499966],\n", + " [0.05000059, 0.05000059, 0.05000059],\n", + " [0.02500029, 0.02500029, 0.02500029],\n", + " [0. , 0. , 0. ]], dtype=float32)}" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_eigenvalue(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'Au': '2s1p2d'}" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_basis(0)" + ] + }, + { + "cell_type": "code", + "execution_count": 66, + "metadata": {}, + "outputs": [ + { + "ename": "TypeError", + "evalue": "list indices must be integers or slices, not str", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[66], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mparser\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_blocks\u001b[49m\u001b[43m(\u001b[49m\u001b[43midx\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mhamiltonian\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43moverlap\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdensity_matrix\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m/opt/mamba/envs/dftio-dev/lib/python3.10/site-packages/dftio/io/siesta/siesta_parser.py:453\u001b[0m, in \u001b[0;36mSiestaParser.get_blocks\u001b[0;34m(self, idx, hamiltonian, overlap, density_matrix)\u001b[0m\n\u001b[1;32m 450\u001b[0m DM_Rvec \u001b[38;5;241m=\u001b[39m Rvec[DM_mask]\n\u001b[1;32m 452\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m i \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mrange\u001b[39m(na):\n\u001b[0;32m--> 453\u001b[0m si \u001b[38;5;241m=\u001b[39m \u001b[43mase\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43matom\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mchemical_symbols\u001b[49m\u001b[43m[\u001b[49m\u001b[43melement\u001b[49m\u001b[43m[\u001b[49m\u001b[43mi\u001b[49m\u001b[43m]\u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m 454\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m j \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mrange\u001b[39m(na):\n\u001b[1;32m 455\u001b[0m sj \u001b[38;5;241m=\u001b[39m ase\u001b[38;5;241m.\u001b[39matom\u001b[38;5;241m.\u001b[39mchemical_symbols[element[j]]\n", + "\u001b[0;31mTypeError\u001b[0m: list indices must be integers or slices, not str" + ] + } + ], + "source": [ + "parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 51, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'0_0_0_-1_-1': array([[ 7.35383310e-07, 0.00000000e+00, 1.25149218e-05,\n", + " 1.25149218e-05, 0.00000000e+00, 0.00000000e+00,\n", + " 5.25982955e-07, 1.51838208e-07, 0.00000000e+00,\n", + " -2.62991477e-07, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n", + " [ 0.00000000e+00, 0.00000000e+00, -3.00263946e-11,\n", + " -3.00263807e-11, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 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0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n", + " [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n", + " 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]], dtype=float32)}" + ] + }, + "execution_count": 51, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "-4.234535e-07" + ] + }, + "execution_count": 39, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['1_2_0_-1_0'][0,1]" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[-4.06250906e+00, -2.37229967e+00, 4.76820909e-11,\n", + " 6.42628062e-10, 4.76819730e-11, 5.95747549e-11,\n", + " 2.97529362e-10, -4.10882928e-09, 2.97518760e-10,\n", + " 4.38596132e-10, 3.78797722e-11, 7.23205593e-11,\n", + " -1.59096292e-08, 7.23241259e-11, 1.66258091e-10],\n", + " [-2.37229967e+00, 3.85611868e+00, 2.47695753e-10,\n", + " 7.43918038e-10, 2.47692866e-10, -7.58670991e-12,\n", + " 2.77096096e-10, -2.33922215e-08, 2.77100315e-10,\n", + " 3.38956169e-10, -2.07356216e-11, 2.92250460e-11,\n", + " -4.52482540e-09, 2.92213267e-11, 1.18970930e-10],\n", + " [ 4.76826217e-11, 2.47695309e-10, 3.85423154e-01,\n", + " 3.38540501e-10, 1.39611364e-10, -7.05170020e-11,\n", + " 3.28115174e-10, -8.21578222e-11, 2.88297786e-15,\n", + " -2.17933879e-10, 1.00248733e-11, 9.21002372e-11,\n", + " 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"ipython3", - "version": "3.8.19" + "version": "3.10.18" } }, "nbformat": 4, diff --git a/dftio/plot/plot_eigs.py b/dftio/plot/plot_eigs.py index 2e24bb8..9d36f77 100644 --- a/dftio/plot/plot_eigs.py +++ b/dftio/plot/plot_eigs.py @@ -77,11 +77,17 @@ def plot(self, bmin:int=0, bmax:int=None): bmax = min(bmax, nbands) assert bmax>bmin, "max should be larger than min!" - ax.plot(self.eigs[:,bmin:bmax], 'b-', lw=1) + if self.kpoints.shape[0] > 1: + ax.plot(self.eigs[:,bmin:bmax], 'b-', lw=1) + ax.set_xlabel("k-point") + ax.set_title("Band Structure") + else: + for e in self.eigs[0, bmin:bmax]: + ax.hlines(e, xmin=-0.5, xmax=0.5, color='b', linewidth=1) + ax.set_xticks([]) + ax.set_title("Energy levels") ax.text(0.5, 0.5, f"band windown: {bmin} - {bmax}", ha='center', va='center', transform=ax.transAxes) - ax.set_xlabel("k-point") ax.set_ylabel("Energy (eV)") - ax.set_title("Band Structure") plt.savefig(os.path.join(self.path, "band_structure.png"), dpi=300) plt.tight_layout() # if has gui? then plot show diff --git a/test/data/abacus_md/INPUT b/test/data/abacus_md/INPUT new file mode 100644 index 0000000..d596681 --- /dev/null +++ b/test/data/abacus_md/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +calculation md +nbands 20 +symmetry 0 +pseudo_dir ./ +orbital_dir ./ + +#Parameters (2.Iteration) +ecutwfc 30 +scf_thr 1e-5 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +ks_solver genelpa +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.001 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.3 +chg_extrap second-order + +#Parameters (6.MD) +md_type nve +md_nstep 10 +md_dt 1 +md_tfirst 300 diff --git a/test/data/abacus_md/KPT b/test/data/abacus_md/KPT new file mode 100644 index 0000000..c289c01 --- /dev/null +++ b/test/data/abacus_md/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/test/data/abacus_md/OUT.ABACUS/INPUT b/test/data/abacus_md/OUT.ABACUS/INPUT new file mode 100644 index 0000000..56cfe3e --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/INPUT @@ -0,0 +1,486 @@ +INPUT_PARAMETERS +#Parameters (1.System) +suffix Si_nve #the name of main output directory +ntype 1 #atom species number +calculation md #test; scf; relax; nscf; get_wf; get_pchg +esolver_type ksdft #the energy solver: ksdft, sdft, ofdft, tddft, lj, dp, ks-lr, lr +symmetry 0 #the control of symmetry +symmetry_prec 1e-06 #accuracy for symmetry +symmetry_autoclose 1 #whether to close symmetry automatically when error occurs in symmetry analysis +cal_stress 0 #calculate the stress or not +cal_force 1 #if calculate the force at the end of the electronic iteration +kpar 1 #devide all processors into kpar groups and k points will be distributed among +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group +latname none #the name of lattice name +ecutwfc 30 #energy cutoff for wave functions +ecutrho 120 #energy cutoff for charge density and potential +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +ndx 0 #number of points along x axis for FFT smooth grid +ndy 0 #number of points along y axis for FFT smooth grid +ndz 0 #number of points along z axis for FFT smooth grid +cell_factor 1.2 #used in the construction of the pseudopotential tables +erf_ecut 0 #the value of the constant energy cutoff +erf_height 0 #the height of the energy step for reciprocal vectors +erf_sigma 0.1 #the width of the energy step for reciprocal vectors +fft_mode 0 #mode of FFTW +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or +psi_initializer 0 #whether to use psi_initializer +pw_seed 0 #random seed for initializing wave functions +init_chg atomic #start charge is from 'atomic' or file +dm_to_rho 0 #reads dmr in npz format and calculates electron density +chg_extrap second-order #atomic; first-order; second-order; dm:coefficients of SIA +init_vel 0 #read velocity from STRU or not +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir ./ #the directory containing pseudo files +orbital_dir ./ #the directory containing orbital files +read_file_dir OUT.Si_nve/ #directory of files for reading +restart_load 0 #restart from disk +wannier_card none #input card for wannier functions +mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. +diago_proc 32 #the number of procs used to do diagonalization +nbspline -1 #the order of B-spline basis +kspacing 0 0 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +min_dist_coef 0.2 #factor related to the allowed minimum distance between two atoms +device cpu #the computing device for ABACUS +precision double #the computing precision for ABACUS + +#Parameters (2.Electronic structure) +ks_solver genelpa #cg; dav; lapack; genelpa; elpa; scalapack_gvx; cusolver +basis_type lcao #PW; LCAO in pw; LCAO +use_paw 0 #whether to use PAW in pw calculation +nbands 20 #number of bands +nelec 0 #input number of electrons +nelec_delta 0 #change in the number of total electrons +nupdown 0 #the difference number of electrons between spin-up and spin-down +dft_functional default #exchange correlation functional +xc_temperature 0 #temperature for finite temperature functionals +pseudo_rcut 15 #default #exchange correlation functional +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +pw_diag_nmax 50 #max iteration number for cg +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +diago_smooth_ethr 0 #smooth ethr for iter methods +pw_diag_ndim 4 #dimension of workspace for Davidson diagonalization +diago_cg_prec 1 #diago_cg_prec +smearing_method gaussian #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.001 #energy range for smearing +mixing_type broyden #plain; pulay; broyden +mixing_beta 0.3 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay or broyden +mixing_restart 0 #threshold to restart mixing during SCF +mixing_gg0 1 #mixing parameter in kerker +mixing_beta_mag -10 #mixing parameter for magnetic density +mixing_gg0_mag 0 #mixing parameter in kerker +mixing_gg0_min 0.1 #the minimum kerker coefficient +mixing_angle -10 #angle mixing parameter for non-colinear calculations +mixing_tau 0 #whether to mix tau in mGGA calculation +mixing_dftu 0 #whether to mix locale in DFT+U calculation +mixing_dmr 0 #whether to mix real-space density matrix +gamma_only 1 #Only for localized orbitals set and gamma point. If set to 1, a fast algorithm is used +scf_nmax 100 #number of electron iterations +scf_thr 1e-05 #charge density error +scf_ene_thr -1 #total energy error threshold +scf_os_stop 0 #whether to stop scf when oscillation is detected +scf_os_thr -0.01 #charge density threshold for oscillation +scf_os_ndim 8 #number of old iterations used for oscillation detection +sc_os_ndim 5 #number of old iterations used for oscillation detection, for Spin-Constrained DFT +scf_thr_type 2 #type of the criterion of scf_thr, 1: reci drho for pw, 2: real drho for lcao +lspinorb 0 #consider the spin-orbit interaction +noncolin 0 #using non-collinear-spin +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) + +#Parameters (3.LCAO) +nb2d 0 #matrix 2d division +lmaxmax 2 #maximum of l channels used +lcao_ecut 30 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +bx 0 #division of an element grid in FFT grid along x +by 0 #division of an element grid in FFT grid along y +bz 0 #division of an element grid in FFT grid along z +elpa_num_thread -1 #Number of threads need to use in elpa +num_stream 4 #the nstream in compute the LCAO with CUDA +bessel_nao_ecut 30.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_nao_tolerence 1e-12 #tolerence for spherical bessel root +bessel_nao_rcut #radial cutoff for spherical bessel functions(a.u.) +bessel_nao_smooth 1 #spherical bessel smooth or not +bessel_nao_sigma 0.1 #spherical bessel smearing_sigma + +#Parameters (4.Relaxation) +relax_method cg #cg; bfgs; sd; cg; cg_bfgs; +relax_new 1 #whether to use the new relaxation method +relax 0 #allow relaxation along the specific direction +relax_scale_force 0.5 #controls the size of the first CG step if relax_new is true +relax_nmax -1 #number of ion iteration steps +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +force_thr 0.001 #force threshold, unit: Ry/Bohr +force_thr_ev 0.0257112 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +stress_thr 0.5 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.2 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +fixed_axes None #which axes are fixed +fixed_ibrav 0 #whether to preseve lattice type during relaxation +fixed_atoms 0 #whether to preseve direct coordinates of atoms during relaxation + +#Parameters (5.Molecular dynamics) +md_type nve #choose ensemble +md_thermostat nhc #choose thermostat +md_nstep 10 #md steps +md_dt 1 #time step +md_tchain 1 #number of Nose-Hoover chains +md_tfirst 300 #temperature first +md_tlast 300 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_prec_level 0 #precision level for vc-md +ref_cell_factor 1 #construct a reference cell bigger than the initial cell +md_restart 0 #whether restart +lj_rule 2 #combination rules used to construct the parameter matrix for LJ potential +lj_eshift 0 #whether to use energy shift for LJ potential +lj_rcut #cutoff radius of LJ potential +lj_epsilon #the value of epsilon for LJ potential +lj_sigma #the value of sigma for LJ potential +pot_file graph.pb #the filename of potential files for CMD such as DP +dp_rescaling 1 #rescaling factor for dp potential +dp_fparam #the frame parameter for dp potential +dp_aparam #the atomic parameter for dp potential +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass 1 #mass of thermostat +md_tfreq 0.025 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method +md_nraise 1 #parameters used when md_type=nvt +cal_syns 0 #calculate asynchronous overlap matrix to output for Hefei-NAMD +dmax 0.01 #maximum displacement of all atoms in one step (bohr) +md_tolerance 100 #tolerance for velocity rescaling (K) +md_pmode iso #NPT ensemble mode: iso, aniso, tri +md_pcouple xyz #whether couple different components: xyz, xy, yz, xz, none +md_pchain 1 #num of thermostats coupled with barostat +md_pfirst -1 #initial target pressure +md_plast -1 #final target pressure +md_pfreq 0.0025 #oscillation frequency, used to determine qmass of thermostats coupled with barostat +dump_force 1 #output atomic forces into the file MD_dump or not +dump_vel 1 #output atomic velocities into the file MD_dump or not +dump_virial 1 #output lattice virial into the file MD_dump or not + +#Parameters (6.orbital free density functional theory) +of_kinetic wt #kinetic energy functional, such as tf, vw, wt +of_method tn #optimization method used in OFDFT, including cg1, cg2, tn (default) +of_conv energy #the convergence criterion, potential, energy (default), or both +of_tole 1e-06 #tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry +of_tolp 1e-05 #tolerance of potential for determining the convergence, default=1e-5 in a.u. +of_tf_weight 1 #weight of TF KEDF +of_vw_weight 1 #weight of vW KEDF +of_wt_alpha 0.833333 #parameter alpha of WT KEDF +of_wt_beta 0.833333 #parameter beta of WT KEDF +of_wt_rho0 0 #the average density of system, used in WT KEDF, in Bohr^-3 +of_hold_rho0 0 #If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automaticly if of_wt_rho0 is not zero +of_lkt_a 1.3 #parameter a of LKT KEDF +of_full_pw 1 #If set to 1, ecut will be ignored when collect planewaves, so that all planewaves will be used +of_full_pw_dim 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only +of_read_kernel 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF +of_kernel_file WTkernel.txt #The name of WT kernel file. + +#Parameters (7.Stochastic DFT) +method_sto 2 #1: slow and save memory, 2: fast and waste memory +npart_sto 1 #Reduce memory when calculating Stochastic DOS +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands +initsto_freq 0 #frequency to generate new stochastic orbitals when running md + +#Parameters (8.DeepKS) +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_equiv 0 #whether to use equivariant version of DeePKS +deepks_bandgap 0 #>0 for bandgap label +deepks_v_delta 0 #>0 for v_delta label. when output, 1 for v_delta_precalc, 2 for phialpha and grad_evdm ( can save memory ) +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model None #file dir of traced pytorch model: 'model.ptg +bessel_descriptor_lmax 2 #lmax used in generating spherical bessel functions +bessel_descriptor_ecut 30.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_descriptor_tolerence 1e-12 #tolerence for spherical bessel root +bessel_descriptor_rcut 6 #radial cutoff for spherical bessel functions(a.u.) +bessel_descriptor_smooth 1 #spherical bessel smooth or not +bessel_descriptor_sigma 0.1 #sphereical bessel smearing_sigma + +#Parameters (9.rt-tddft) +td_force_dt 0.02 #time of force change +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +init_vecpot_file 0 #init vector potential through file or not +td_print_eij -1 #print eij or not +td_edm 0 #the method to calculate the energy density matrix +td_propagator 0 #method of propagator +td_stype 0 #type of electric field in space domain +td_ttype 0 #type of electric field in time domain +td_tstart 1 # number of steps where electric field starts +td_tend 1000 #number of steps where electric field ends +td_lcut1 0.05 #cut1 of interval in length gauge +td_lcut2 0.95 #cut2 of interval in length gauge +td_gauss_freq 22.13 #frequency (freq) of Gauss type electric field +td_gauss_phase 0.0 #phase of Gauss type electric field +td_gauss_sigma 30.0 #sigma of Gauss type electric field +td_gauss_t0 100.0 #step number of time center (t0) of Gauss type electric field +td_gauss_amp 0.25 #amplitude of Gauss type electric field +td_trape_freq 1.60 #frequency of Trapezoid type electric field +td_trape_phase 0.0 #phase of Trapezoid type electric field +td_trape_t1 1875.0 #t1 of Trapezoid type electric field +td_trape_t2 5625.0 #t2 of Trapezoid type electric field +td_trape_t3 7500.0 #t3 of Trapezoid type electric field +td_trape_amp 2.74 #amplitude of Trapezoid type electric field +td_trigo_freq1 1.164656 #frequency 1 of Trigonometric type electric field +td_trigo_freq2 0.029116 #frequency 2 of Trigonometric type electric field +td_trigo_phase1 0.0 #phase 1 of Trigonometric type electric field +td_trigo_phase2 0.0 #phase 2 of Trigonometric type electric field +td_trigo_amp 2.74 #amplitude of Trigonometric type electric field +td_heavi_t0 100.0 #t0 of Heaviside type electric field +td_heavi_amp 1.0 #amplitude of Heaviside type electric field +ocp 0 #change occupation or not +ocp_set #set occupation + +#Parameters (10.lr-tddft) +lr_nstates 1 #the number of 2-particle states to be solved +nocc 20 #the number of occupied orbitals to form the 2-particle basis ( <= nelec/2) +nvirt 1 #the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands) +xc_kernel LDA #exchange correlation (XC) kernel for LR-TDDFT +lr_init_xc_kernel default #The method to initalize the xc kernel +lr_solver dav #the eigensolver for LR-TDDFT +lr_thr 0.01 #convergence threshold of the LR-TDDFT eigensolver +out_wfc_lr 0 #whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis +lr_unrestricted 0 #Whether to use unrestricted construction for LR-TDDFT +abs_wavelen_range 0 0 #the range of wavelength(nm) to output the absorption spectrum +abs_gauge length #whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT +abs_broadening 0.01 #the broadening (eta) for LR-TDDFT absorption spectrum + +#Parameters (11.Output) +out_stru 0 #output the structure files after each ion step +out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished +out_chg 0 3 #> 0 output charge density for selected electron steps, second parameter controls the precision, default is 3. +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +printe 100 #Print out energy for each band for every printe steps +out_band 0 8 #output energy and band structure (with precision 8) +out_dos 0 #output energy and dos +out_mul 0 #mulliken charge or not +out_proj_band 0 #output projected band structure +out_level m #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +out_dm1 0 #>0 output density matrix (multi-k points) +out_bandgap 0 #if true, print out bandgap +out_mat_hs 0 8 #output H and S matrix (with precision 8) +out_mat_tk 0 8 #output T(k) +out_mat_hs2 0 #output H(R) and S(R) matrix +out_mat_dh 0 #output of derivative of H(R) matrix +out_mat_xc 0 #output exchange-correlation matrix in KS-orbital representation +out_eband_terms 0 #output the band energy terms separately +out_hr_npz 0 #output hr(I0,JR) submatrices in npz format +out_dm_npz 0 #output dmr(I0,JR) submatrices in npz format +out_interval 1 #interval for printing H(R) and S(R) matrix during MD +out_app_flag 1 #whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD +out_ndigits 8 #the length of decimal part of output data +out_mat_t 0 #output T(R) matrix +out_element_info 0 #output (projected) wavefunction of each element +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions, 0, no output 1: text, 2: binary +out_dipole 0 #output dipole or not +out_efield 0 #output dipole or not +out_current 0 #output current or not +out_current_k 0 #output current for each k +out_vecpot 0 #output TDDFT vector potential or not +restart_save 0 #print to disk every step for restart +rpa 0 #true:generate output files used in rpa calculation; false:(default) +nbands_istate 5 #number of bands around Fermi level for get_wf and get_pchg calulation +bands_to_print #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_pchg #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_wfc_norm #specify the bands to be calculated for the norm of wavefunctions +out_wfc_re_im #specify the bands to be calculated for the real and imaginary parts of wavefunctions +if_separate_k 0 #specify whether to write the partial charge densities for all k-points to individual files or merge them +out_elf 0 3 #> 0 output electron localization function (ELF) for selected electron steps, second parameter controls the precision, default is 3. + +#Parameters (12.Postprocess) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) +dos_nche 100 #orders of Chebyshev expansions for dos +cal_cond 0 #calculate electronic conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities +cond_dw 0.1 #frequency interval for conductivities +cond_wcut 10 #cutoff frequency (omega) for conductivities +cond_dt 0.02 #t interval to integrate Onsager coefficiencies +cond_dtbatch 0 #exp(iH*dt*cond_dtbatch) is expanded with Chebyshev expansion +cond_smear 1 #Smearing method for conductivities +cond_fwhm 0.4 #FWHM for conductivities +cond_nonlocal 1 #Nonlocal effects for conductivities +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface +wannier_method 1 #different implementation methods under Lcao basis set +out_wannier_mmn 1 #output .mmn file or not +out_wannier_amn 1 #output .amn file or not +out_wannier_unk 0 #output UNK. file or not +out_wannier_eig 1 #output .eig file or not +out_wannier_wvfn_formatted 1 #output UNK. file in text format or in binary format + +#Parameters (13.Model) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max -1 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec -1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field +gate_flag 0 #compensating charge or not +zgate 0.5 #position of charged plate +block 0 #add a block potential or not +block_down 0.45 #low bound of the block +block_up 0.55 #high bound of the block +block_height 0.1 #height of the block +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 #the width of the diffuse cavity +nc_k 0.00037 #the cut-off charge density + +#Parameters (14.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_c6_file default #filename of C6 +vdw_c6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_r0_file default #filename of R0 +vdw_r0_unit A #unit of R0, A or Bohr +vdw_cutoff_type radius #expression model of periodic structure, radius or period +vdw_cutoff_radius 0 #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_cutoff_period 3 3 3 #periods of periodic structure + +#Parameters (15.exx) +exx_hybrid_alpha 0 #fraction of Fock exchange in hybrid functionals +exx_hse_omega 0.11 #range-separation parameter in HSE functional +exx_separate_loop 1 #if 1, a two-step method is employed, else it will start with a GGA-Loop, and then Hybrid-Loop +exx_hybrid_step 100 #the maximal electronic iteration number in the evaluation of Fock exchange +exx_mixing_beta 1 #mixing_beta for outer-loop when exx_separate_loop=1 +exx_lambda 0.3 #used to compensate for divergence points at G=0 in the evaluation of Fock exchange using lcao_in_pw method +exx_real_number 1 #exx calculated in real or complex +exx_pca_threshold 0.0001 #threshold to screen on-site ABFs in exx +exx_c_threshold 0.0001 #threshold to screen C matrix in exx +exx_v_threshold 0.1 #threshold to screen C matrix in exx +exx_dm_threshold 0.0001 #threshold to screen density matrix in exx +exx_schwarz_threshold 0 #threshold to screen exx using Cauchy-Schwartz inequality +exx_cauchy_threshold 1e-07 #threshold to screen exx using Cauchy-Schwartz inequality +exx_c_grad_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_c_grad_r_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_r_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_cauchy_force_threshold 1e-07 #threshold to screen exx force using Cauchy-Schwartz inequality +exx_cauchy_stress_threshold 1e-07 #threshold to screen exx stress using Cauchy-Schwartz inequality +exx_ccp_rmesh_times 1 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +exx_distribute_type htime #exx_distribute_type +exx_opt_orb_lmax 0 #the maximum l of the spherical Bessel functions for opt ABFs +exx_opt_orb_ecut 0 #the cut-off of plane wave expansion for opt ABFs +exx_opt_orb_tolerence 0 #the threshold when solving for the zeros of spherical Bessel functions for opt ABFs +exx_symmetry_realspace 0 #whether to reduce real-space sector in Hexx calculation +rpa_ccp_rmesh_times 10 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +out_ri_cv 0 #Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + +#Parameters (16.dft+u) +dft_plus_u 0 #DFT+U correction method +dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) +yukawa_lambda -1 #default:0.0 +yukawa_potential 0 #default: false +uramping -1 #increasing U values during SCF +omc 0 #the mode of occupation matrix control +onsite_radius 0 #radius of the sphere for onsite projection (Bohr) +hubbard_u 0 #Hubbard Coulomb interaction parameter U(ev) +orbital_corr -1 #which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1 + +#Parameters (17.non-collinear spin-constrained DFT) +sc_mag_switch 0 #switch to control spin-constrained DFT +decay_grad_switch 0 #switch to control gradient break condition +sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS) in uB +nsc 100 #Maximal number of spin-constrained iteration +nsc_min 2 #Minimum number of spin-constrained iteration +sc_scf_nmin 2 #Minimum number of outer scf loop before initializing lambda loop +alpha_trial 0.01 #Initial trial step size for lambda in eV/uB^2 +sccut 3 #Maximal step size for lambda in eV/uB +sc_drop_thr 0.001 #Convergence criterion ratio of lambda iteration in Spin-constrained DFT +sc_scf_thr 0.001 #Density error threshold for inner loop of spin-constrained SCF + +#Parameters (18.Quasiatomic Orbital analysis) +qo_switch 0 #switch to control quasiatomic orbital analysis +qo_basis szv #type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential +qo_thr 1e-06 #accuracy for evaluating cutoff radius of QO basis function +qo_strategy all #strategy to generate generate radial orbitals +qo_screening_coeff 0.1 #rescale the shape of radial orbitals + +#Parameters (19.PEXSI) +pexsi_npole 40 #Number of poles in expansion +pexsi_inertia 1 #Whether inertia counting is used at the very beginning of PEXSI process +pexsi_nmax 80 #Maximum number of PEXSI iterations after each inertia counting procedure +pexsi_comm 1 #Whether to construct PSelInv communication pattern +pexsi_storage 1 #Storage space used by the Selected Inversion algorithm for symmetric matrices +pexsi_ordering 0 #Ordering strategy for factorization and selected inversion +pexsi_row_ordering 1 #Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag +pexsi_nproc 1 #Number of processors for parmetis +pexsi_symm 1 #Matrix symmetry +pexsi_trans 0 #Whether to transpose +pexsi_method 1 #pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method +pexsi_nproc_pole 1 #Number of processes used by each pole +pexsi_temp 0.015 #Temperature, in the same unit as H +pexsi_gap 0 #Spectral gap +pexsi_delta_e 20 #An upper bound for the spectral radius of S^{-1} H +pexsi_mu_lower -10 #Initial guess of lower bound for mu +pexsi_mu_upper 10 #Initial guess of upper bound for mu +pexsi_mu 0 #Initial guess for mu (for the solver) +pexsi_mu_thr 0.05 #Stopping criterion in terms of the chemical potential for the inertia counting procedure +pexsi_mu_expand 0.3 #If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion +pexsi_mu_guard 0.2 #Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure +pexsi_elec_thr 0.001 #Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact +pexsi_zero_thr 1e-10 #if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0 + +#Parameters (20.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the stress +test_skip_ewald 0 #whether to skip ewald +ri_hartree_benchmark none #whether to use the RI approximation for the Hartree term in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style) +aims_nbasis #the number of basis functions for each atom type used in FHI-aims (for benchmark) +rdmft 0 #whether to perform rdmft calculation, default is false +rdmft_power_alpha 0.656 #the alpha parameter of power-functional, g(occ_number) = occ_number^alpha used in exx-type functionals such as muller and power diff --git a/test/data/abacus_md/OUT.ABACUS/MD_dump b/test/data/abacus_md/OUT.ABACUS/MD_dump new file mode 100644 index 0000000..1c45bd9 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/MD_dump @@ -0,0 +1,187 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.000000000000 0.000000000000 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0.001774710155 -0.000471867610 0.001844892851 + 1 Si 0.000000000000 2.715450000000 2.715450000000 -0.000000000000 0.000000000000 -0.000000000000 0.000507032587 -0.001458427908 0.003327304096 + 2 Si 2.715450000000 0.000000000000 2.715450000000 0.000000000000 -0.000000000000 -0.000000000000 -0.005841105127 0.001579992773 -0.000866866642 + 3 Si 2.715450000000 2.715450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004918280095 -0.005653767099 0.000814883006 + 4 Si 1.357725000000 1.357725000000 1.357725000000 -0.000000000000 0.000000000000 0.000000000000 0.001113143546 0.004188360856 -0.002568318177 + 5 Si 1.357725000000 4.073175000000 4.073175000000 -0.000000000000 0.000000000000 -0.000000000000 -0.000388231674 -0.000506513065 0.001017177031 + 6 Si 4.073175000000 1.357725000000 4.073175000000 0.000000000000 -0.000000000000 -0.000000000000 -0.004213329351 -0.000407404089 0.000336886427 + 7 Si 4.073175000000 4.073175000000 1.357725000000 0.000000000000 -0.000000000000 0.000000000000 0.002129499768 0.002729626142 -0.003905958593 + + +MDSTEP: 1 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.001774710155 5.430428132390 0.001844892851 -0.003193034303 0.068106182174 -0.064358303080 0.001774161677 -0.000460168769 0.001833837797 + 1 Si 0.000507032587 2.713991572092 2.718777304096 -0.042441797578 0.049259641452 -0.046518040605 0.000499742209 -0.001449966405 0.003319313527 + 2 Si 2.709608894873 0.001579992773 2.714583133358 0.018896987216 -0.005406295139 -0.049016816667 -0.005837859124 0.001579064115 -0.000875286434 + 3 Si 2.720368280095 2.709796232901 0.000814883006 -0.025356533063 0.117655498297 -0.034284181039 0.004913924514 -0.005633556996 0.000808993891 + 4 Si 1.358838143546 1.361913360856 1.355156681823 -0.029884661029 -0.031109456608 0.047216675548 0.001108010151 0.004183017075 -0.002560207601 + 5 Si 1.357336768326 4.072668486935 4.074192177031 0.037402951211 -0.058648932807 0.054830837253 -0.000381806836 -0.000516587401 0.001026595519 + 6 Si 4.068961670649 1.357317595911 4.073511886427 0.057189475800 -0.094159727069 -0.007743857703 -0.004203505712 -0.000423578240 0.000335556237 + 7 Si 4.075304499768 4.075904626142 1.353819041407 -0.012613388254 -0.045696910300 0.099873686295 0.002127333121 0.002721776621 -0.003888802935 + + +MDSTEP: 2 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.003548323353 5.429979662462 0.003667675594 -0.005835448146 0.134407319494 -0.128871070009 0.001772610822 -0.000425382305 0.001800646101 + 1 Si 0.000999484417 2.712550067191 2.722088627053 -0.084250905793 0.097808908567 -0.091147267771 0.000477979753 -0.001424703917 0.003295666267 + 2 Si 2.703774281752 0.003158128229 2.713699427131 0.036127106614 -0.011135513898 -0.096766026529 -0.005828407440 0.001576222669 -0.000900328071 + 3 Si 2.725277849027 2.704182886009 0.001617987782 -0.050172891436 0.235355894885 -0.066000662748 0.004900950556 -0.005572918974 0.000791767607 + 4 Si 1.359941020303 1.366091034149 1.352604584797 -0.060693511930 -0.062408320319 0.094842068250 0.001092451217 0.004166953194 -0.002535805666 + 5 Si 1.356961386328 4.072141825198 4.075228191038 0.074194930031 -0.115559936786 0.107659361832 -0.000362637271 -0.000546511878 0.001054507038 + 6 Si 4.064767988577 1.356877843519 4.073846112474 0.115387983128 -0.187913840743 -0.017757507706 -0.004173861468 -0.000472031019 0.000331175777 + 7 Si 4.077429666243 4.078618553243 1.349947394131 -0.024757262468 -0.090554511200 0.198041104680 0.002120913832 0.002698372230 -0.003837629052 + + +MDSTEP: 3 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.005319931800 5.429577367780 0.005446185053 -0.007169165484 0.198501972352 -0.193139698476 0.001770376973 -0.000368197293 0.001745333167 + 1 Si 0.001462992092 2.711142164257 2.725368636631 -0.124668869502 0.144435441737 -0.132787804898 0.000442092860 -0.001383092744 0.003257200144 + 2 Si 2.697952079994 0.004732438112 2.712782477215 0.052628648098 -0.017598171455 -0.142143018966 -0.005813161548 0.001571286982 -0.000941366327 + 3 Si 2.730170181208 2.698650394953 0.002398418220 -0.075677787203 0.352967328834 -0.095389101456 0.004879332738 -0.005471860603 0.000764045114 + 4 Si 1.361023045979 1.370247267244 1.350085070490 -0.092504197039 -0.093621438408 0.141301306035 0.001066135902 0.004140151408 -0.002495242480 + 5 Si 1.356611493784 4.071575463179 4.076301191107 0.109992336700 -0.170032816510 0.158661089707 -0.000330998770 -0.000595569160 0.001100253848 + 6 Si 4.060613947713 1.356373533872 4.074174237981 0.174141317754 -0.280679542310 -0.029698567650 -0.004124127991 -0.000552522970 0.000323024078 + 7 Si 4.079546327432 4.081301370603 1.346143783303 -0.036742283325 -0.133972774240 0.293195795705 0.002110349836 0.002659804381 -0.003753247544 + + +MDSTEP: 4 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.007089077300 5.429243267876 0.007158341927 -0.007651000183 0.259769479014 -0.256012718664 0.001767831261 -0.000289478377 0.001668180660 + 1 Si 0.001883670138 2.709783881702 2.728603027342 -0.164063105911 0.188661910972 -0.171905356306 0.000392496343 -0.001325875428 0.003204861917 + 2 Si 2.692147958655 0.006300702193 2.711816694477 0.068779417640 -0.025169296605 -0.185273112182 -0.005792306854 0.001563940662 -0.000997607759 + 3 Si 2.735036514503 2.693239164802 0.003146078009 -0.101749880688 0.469062670313 -0.121812319984 0.004848855357 -0.005330657589 0.000726735654 + 4 Si 1.362073292106 1.374371336964 1.347614099838 -0.124734486358 -0.124080004776 0.186602426709 0.001028820041 0.004102756057 -0.002438917290 + 5 Si 1.356299388788 4.070950686878 4.077428698734 0.145114481811 -0.221569585401 0.207065588023 -0.000287178165 -0.000662836096 0.001163076019 + 6 Si 4.056519732594 1.355772797580 4.074492160631 0.233230071627 -0.370961241466 -0.044051762857 -0.004054152360 -0.000664457623 0.000310355722 + 7 Si 4.081650365916 4.083938162004 1.342440899042 -0.048925497938 -0.175713932052 0.385387255260 0.002095634377 0.002606608395 -0.003636684922 + + +MDSTEP: 5 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.008855594321 5.428998411025 0.008782546373 -0.007422266348 0.316990956316 -0.316604719846 0.001765242072 -0.000190406188 0.001569820128 + 1 Si 0.002247984778 2.708490413401 2.731778360465 -0.202052663927 0.230423367551 -0.208204082209 0.000329607336 -0.001253887661 0.003139569168 + 2 Si 2.686367466287 0.007860319436 2.710787261697 0.084229581929 -0.034479564181 -0.225512831295 -0.005766023954 0.001553694565 -0.001068169921 + 3 Si 2.739867891921 2.687989079775 0.003851889527 -0.127112469976 0.582412490430 -0.144740543023 0.004809542858 -0.005150041965 0.000680948921 + 4 Si 1.363080686061 1.378452779358 1.345207235910 -0.157898767321 -0.152997242107 0.230603636986 0.000980271123 0.004055161514 -0.002367252322 + 5 Si 1.356037137453 4.070249790988 4.078627343145 0.178846740656 -0.269530257235 0.251931523061 -0.000231530195 -0.000747194061 0.001241919584 + 6 Si 4.052505642992 1.355044618626 4.074794949425 0.292480793755 -0.457909558452 -0.061391972393 -0.003963849137 -0.000806835706 0.000292243277 + 7 Si 4.083737596186 4.086514587392 1.338870413458 -0.061070948767 -0.214910192322 0.473918988719 0.002076739897 0.002539509501 -0.003489078835 + + +MDSTEP: 6 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.010619561445 5.428862455500 0.010297982183 -0.006542193668 0.369516410640 -0.374617308445 0.001762843347 -0.000072482378 0.001451086464 + 1 Si 0.002542884810 2.707276106381 2.734882165678 -0.238592577485 0.269373980611 -0.240901173603 0.000253916137 -0.001168035694 0.003062424763 + 2 Si 2.680615910747 0.009408091324 2.709680354636 0.098545548701 -0.045803894250 -0.262149078958 -0.005734628020 0.001539903990 -0.001151937340 + 3 Si 2.744655600218 2.682939080873 0.004507975851 -0.151420895985 0.691145393584 -0.164139766086 0.004761698192 -0.004931278401 0.000627891453 + 4 Si 1.364033834352 1.382481659992 1.342879595194 -0.191437531470 -0.179572750670 0.272016124451 0.000920264385 0.003998034784 -0.002280915540 + 5 Si 1.355836328398 4.069456298757 4.079912537902 0.210901303488 -0.313221840804 0.293179897261 -0.000164581788 -0.000847295460 0.001335555310 + 6 Si 4.048592034321 1.354159126168 4.075076647184 0.351288610513 -0.540876851880 -0.081296710729 -0.003853266579 -0.000978400796 0.000267733135 + 7 Si 4.085803845709 4.089017181006 1.335462741371 -0.072742264094 -0.250560447232 0.557908016109 0.002053754326 0.002459553955 -0.003311838244 + + +MDSTEP: 7 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.012381281016 5.428853446269 0.011684719301 -0.005045569513 0.416816390936 -0.429275316312 0.001760852876 0.000062588801 0.001312998971 + 1 Si 0.002755817053 2.706154342012 2.737903209990 -0.273391715824 0.304811579608 -0.269575805290 0.000165970776 -0.001069405800 0.002974738318 + 2 Si 2.674898210246 0.010940127417 2.708483387017 0.111561188309 -0.059314936757 -0.294811793652 -0.005698537240 0.001521847355 -0.001247608488 + 3 Si 2.749391288304 2.678126522972 0.005107672433 -0.174410421910 0.793853385344 -0.179807987295 0.004705728988 -0.004676194884 0.000568810325 + 4 Si 1.364921214832 1.386448848927 1.340645404831 -0.224886797655 -0.202891604747 0.309867092991 0.000848750876 0.003932337523 -0.002180963392 + 5 Si 1.355707973876 4.068555200069 4.081298453765 0.241299154233 -0.352284370286 0.330697613137 -0.000086905709 -0.000961611826 0.001442720967 + 6 Si 4.044799109835 1.353087817033 4.075330415694 0.408672981704 -0.619005324529 -0.103392325934 -0.003722725275 -0.001177637879 0.000236008443 + 7 Si 4.087845104837 4.091433695302 1.332246736969 -0.083798819343 -0.281985119568 0.636298522355 0.002026864707 0.002368076711 -0.003106705144 + + +MDSTEP: 8 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.014141267197 5.428987633103 0.012923980125 -0.003422974525 0.458042741569 -0.479703584558 0.001759398204 0.000212866463 0.001156860435 + 1 Si 0.002874826362 2.705137294780 2.740831642314 -0.306165470482 0.336215708370 -0.294000064436 0.000066418179 -0.000959294265 0.002877930888 + 2 Si 2.669218836268 0.012451786034 2.707185137659 0.123254527933 -0.075474023950 -0.323370345734 -0.005658202110 0.001498694176 -0.001353795831 + 3 Si 2.754067058194 2.673586691105 0.005645596501 -0.195893101961 0.889759418670 -0.191728777370 0.004642120636 -0.004386994730 0.000504990135 + 4 Si 1.365731336104 1.390346335038 1.338517668411 -0.258023768506 -0.222013855853 0.343977949581 0.000765799612 0.003859350002 -0.002068650105 + 5 Si 1.355662516981 4.067533075104 4.082797979836 0.270076323105 -0.386591325093 0.363954817477 0.000000935074 -0.001088531130 0.001562043883 + 6 Si 4.041146583770 1.351803850409 4.075548664070 0.464071629052 -0.691335851810 -0.127515597256 -0.003572810832 -0.001402719840 0.000196344568 + 7 Si 4.089857575124 4.093753334427 1.329249331084 -0.093897164617 -0.308602811903 0.708385602296 0.001996341237 0.002266629323 -0.002875723973 + + +MDSTEP: 9 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.015900077425 5.429279179196 0.013998440171 -0.000912590952 0.492978127605 -0.525211272380 0.001758653469 0.000376226698 0.000984242639 + 1 Si 0.002888653410 2.704235753482 2.743659071767 -0.337439461293 0.363786484681 -0.314233012566 -0.000044136128 -0.000839052401 0.002773452531 + 2 Si 2.663581806027 0.013937515770 2.705775795355 0.134431264248 -0.094202110283 -0.347699066102 -0.005613938505 0.001469548304 -0.001469067808 + 3 Si 2.758675529576 2.669352533511 0.006117652703 -0.215487869834 0.977015166308 -0.199282042548 0.004571456265 -0.004066332226 0.000437824817 + 4 Si 1.366452814056 1.394167548931 1.336508104620 -0.290074396133 -0.236787929134 0.373240224232 0.000671650843 0.003780539989 -0.001945450991 + 5 Si 1.355709844024 4.066378137808 4.084422541531 0.296804244926 -0.415156259026 0.392459253492 0.000098310164 -0.001226250162 0.001691975816 + 6 Si 4.037653488170 1.350282377354 4.075723104830 0.515938959784 -0.757489098127 -0.154023593620 -0.003404470931 -0.001651589650 0.000147983581 + 7 Si 4.091837787311 4.095966953949 1.326495289023 -0.103260150745 -0.330144382024 0.774749509493 0.001962474824 0.002156909448 -0.002620960585 + + +MDSTEP: 10 +LATTICE_CONSTANT: 1.000000064679 Angstrom +LATTICE_VECTORS + 5.430900000000 0.000000000000 0.000000000000 + 0.000000000000 5.430900000000 0.000000000000 + 0.000000000000 0.000000000000 5.430900000000 +INDEX LABEL POSITION (Angstrom) FORCE (eV/Angstrom) VELOCITY (Angstrom/fs) + 0 Si 0.017658574134 5.429740086498 0.014892465404 0.000932555262 0.520419814298 -0.564896589098 0.001758656898 0.000550301663 0.000796990938 + 1 Si 0.002786554107 2.703459189978 2.746378547377 -0.366013806071 0.386731063584 -0.330029359723 -0.000164970795 -0.000710133335 0.002662785294 + 2 Si 2.657990959257 0.015390882642 2.704247002043 0.144185055479 -0.116281324740 -0.367773522183 -0.005566079590 0.001433392816 -0.001591967077 + 3 Si 2.763209970724 2.665454026652 0.006521246135 -0.232895601188 1.056026323863 -0.203219240125 0.004494435843 -0.003717109465 0.000368685741 + 4 Si 1.367074637789 1.397907415016 1.334626766429 -0.321882069220 -0.245743547568 0.398446218839 0.000566532906 0.003697653843 -0.001812895668 + 5 Si 1.355859137308 4.065080574781 4.086181931468 0.321594229701 -0.439010918342 0.415940185351 0.000204534667 -0.001372973493 0.001830837460 + 6 Si 4.034337641908 1.348500671110 4.075844631231 0.565032584486 -0.815996014001 -0.181911681768 -0.003218788608 -0.001921872779 0.000090278785 + 7 Si 4.093782524772 4.098067153323 1.324007409914 -0.110952948449 -0.346145397095 0.833443988708 0.001925678679 0.002040740749 -0.002344715473 + + diff --git a/test/data/abacus_md/OUT.ABACUS/STRU.cif b/test/data/abacus_md/OUT.ABACUS/STRU.cif new file mode 100644 index 0000000..06900d3 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/STRU.cif @@ -0,0 +1,35 @@ +# Generated by ABACUS ModuleIO::CifParser +data_? +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.43090251 +_cell_length_b 5.43090251 +_cell_length_c 5.43090251 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si8 +_cell_volume 160.18285182 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.00000000 0.00000000 0.00000000 1.0 + Si Si1 1 0.00000000 0.50000000 0.50000000 1.0 + Si Si2 1 0.50000000 0.00000000 0.50000000 1.0 + Si Si3 1 0.50000000 0.50000000 0.00000000 1.0 + Si Si4 1 0.25000000 0.25000000 0.25000000 1.0 + Si Si5 1 0.25000000 0.75000000 0.75000000 1.0 + Si Si6 1 0.75000000 0.25000000 0.75000000 1.0 + Si Si7 1 0.75000000 0.75000000 0.25000000 1.0 + diff --git a/test/data/abacus_md/OUT.ABACUS/running_md.log b/test/data/abacus_md/OUT.ABACUS/running_md.log new file mode 100644 index 0000000..11b9dd3 --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/running_md.log @@ -0,0 +1,1963 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 68735ed (Fri Dec 27 15:05:38 2024 +0800) + + Start Time is Mon Nov 3 10:04:42 2025 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.Si_nve/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 32 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 8 + + TOTAL ATOM NUMBER = 8 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si2 0.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si4 0.5000000000 0.5000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si5 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si6 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si7 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Si8 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1080.97 + Volume (A^3) = 160.183 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.4309 +0 +0 + +0 +5.4309 +0 + +0 +0 +5.4309 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.184132 -0 +0 + -0 +0.184132 -0 + +0 -0 +0.184132 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 32 + AUTOSET number of electrons: = 32 + occupied bands = 16 + NLOCAL = 104 + NBANDS = 20 + NBANDS = 20 + NLOCAL = 104 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 120 + fft grid for charge/potential = [ 36, 36, 36 ] + fft grid division = [ 2, 2, 2 ] + big fft grid for charge/potential = [ 18, 18, 18 ] + nbxx = 324 + nrxx = 2592 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 23871 + number of sticks = 1005 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 31 747 + 2 31 747 + 3 32 748 + 4 32 748 + 5 31 747 + 6 31 747 + 7 32 748 + 8 32 748 + 9 32 746 + 10 32 746 + 11 32 746 + 12 32 746 + 13 32 746 + 14 32 746 + 15 32 746 + 16 32 746 + 17 31 745 + 18 31 745 + 19 31 745 + 20 31 745 + 21 31 745 + 22 31 745 + 23 31 745 + 24 31 745 + 25 31 745 + 26 31 745 + 27 31 745 + 28 31 745 + 29 31 745 + 30 31 745 + 31 31 745 + 32 32 748 + --------------- sum ------------------- + 32 1005 23871 + number of |g| = 206 + max |g| = 10.8494 + min |g| = 0.576375 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.3 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + DONE : SETUP UNITCELL Time : 0.726296 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.754859 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 30 + fft grid for wave functions = [ 36, 36, 36 ] + number of plane waves = 2969 + number of sticks = 249 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 8 92 + 2 8 92 + 3 8 92 + 4 8 92 + 5 8 92 + 6 8 92 + 7 7 91 + 8 7 91 + 9 7 91 + 10 8 94 + 11 8 94 + 12 8 94 + 13 7 91 + 14 7 91 + 15 7 91 + 16 7 91 + 17 8 94 + 18 8 94 + 19 8 94 + 20 8 94 + 21 8 94 + 22 8 94 + 23 8 94 + 24 8 94 + 25 8 94 + 26 8 94 + 27 8 94 + 28 8 94 + 29 8 94 + 30 8 94 + 31 9 91 + 32 7 91 + --------------- sum ------------------- + 32 249 2969 + DONE : INIT PLANEWAVE Time : 0.7603 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + DONE : LOCAL POTENTIAL Time : 0.932559 (SEC) + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.88973 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.46736 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.8618, -10.8618, -10.8618 ] + max_tau = [ 14.935, 14.935, 14.935 ] + BoxNumber = [ 5, 5, 5 ] + init_chg = atomic + DONE : INIT SCF Time : 0.998114 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.218439407946 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.2250996946 -846.6159144643 + E_Harris -60.9278673484 -828.9661629260 + E_Fermi 0.4665460175 6.3476842171 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.155556191364 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1601685365 -845.7324807365 + E_Harris -61.1699658366 -832.2600818437 + E_Fermi 0.4757927172 6.4734920205 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0109061459352 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710497096 -845.8805266921 + E_Harris -62.1167492757 -845.1417313866 + E_Fermi 0.5063458519 6.8891887448 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00172773405836 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711114510 -845.8813667260 + E_Harris -62.1647138309 -845.7943226393 + E_Fermi 0.5105158428 6.9459243820 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000581202547092 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711112887 -845.8813645191 + E_Harris -62.1668651893 -845.8235933717 + E_Fermi 0.5109517037 6.9518545728 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.15070317258e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115345 -845.8813678633 + E_Harris -62.1706641148 -845.8752804050 + E_Fermi 0.5110790282 6.9535869115 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.91053162595e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115610 -845.8813682229 + E_Harris -62.1712307511 -845.8829898879 + E_Fermi 0.5110997575 6.9538689483 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.37781237271e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1711115552 -845.8813681439 + E_KS(sigma->0) -62.1711115552 -845.8813681439 + E_Harris -62.1711102951 -845.8813509996 + E_band 4.5975374229 62.5527057197 + E_one_elec 19.2505588688 261.9172903001 + E_Hartree 5.4964979455 74.7836911035 + E_xc -19.7335601261 -268.4888595405 + E_Ewald -67.1846082433 -914.0934900070 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5110927208 6.9537732096 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.88136814 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29439 2.00000 + 2 -1.13745 2.00000 + 3 -1.13745 2.00000 + 4 -1.13745 2.00000 + 5 -1.13745 2.00000 + 6 -1.13745 2.00000 + 7 -1.13745 2.00000 + 8 3.84733 2.00000 + 9 3.84733 2.00000 + 10 3.84733 2.00000 + 11 3.84733 2.00000 + 12 3.84733 2.00000 + 13 3.84733 2.00000 + 14 6.77050 2.00000 + 15 6.77050 2.00000 + 16 6.77050 2.00000 + 17 7.74492 0.00000 + 18 7.74492 0.00000 + 19 7.74492 0.00000 + 20 7.74492 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0000000000 0.0000000000 0.0000000000 + Si2 0.0000000000 0.0000000000 0.0000000000 + Si3 0.0000000000 0.0000000000 0.0000000000 + Si4 0.0000000000 0.0000000000 0.0000000000 + Si5 0.0000000000 0.0000000000 0.0000000000 + Si6 0.0000000000 0.0000000000 0.0000000000 + Si7 0.0000000000 0.0000000000 0.0000000000 + Si8 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151161 -62.171112 0.019950937 300.00000 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.861293, -10.860220, -10.860985 ] + max_tau = [ 14.937104, 16.292228, 14.935992 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 2.58532 (SEC) + + + LCAO ALGORITHM --------------- ION=2 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00249206144834 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710270998 -845.8802190695 + E_Harris -62.1711259920 -845.8815645675 + E_Fermi 0.5114396560 6.9584935048 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00157805053723 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710249120 -845.8801893038 + E_Harris -62.1710867031 -845.8810300145 + E_Fermi 0.5114552140 6.9587051823 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000473620183486 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710279369 -845.8802304588 + E_Harris -62.1710588140 -845.8806505629 + E_Fermi 0.5114679655 6.9588786747 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.64545998019e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281812 -845.8802337827 + E_Harris -62.1710272594 -845.8802212405 + E_Fermi 0.5114627892 6.9588082486 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.35175037657e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281871 -845.8802338632 + E_Harris -62.1710281187 -845.8802329327 + E_Fermi 0.5114635465 6.9588185513 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.79885741045e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1710281872 -845.8802338648 + E_KS(sigma->0) -62.1710281872 -845.8802338648 + E_Harris -62.1710284242 -845.8802370885 + E_band 4.5973159714 62.5496927180 + E_one_elec 19.2504140325 261.9153197016 + E_Hartree 5.4964068628 74.7824518602 + E_xc -19.7334778779 -268.4877404964 + E_Ewald -67.1843712046 -914.0902649302 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5114634117 6.9588167177 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.88023386 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29454 2.00000 + 2 -1.15787 2.00000 + 3 -1.14667 2.00000 + 4 -1.14456 2.00000 + 5 -1.13140 2.00000 + 6 -1.12405 2.00000 + 7 -1.12084 2.00000 + 8 3.83727 2.00000 + 9 3.84271 2.00000 + 10 3.84700 2.00000 + 11 3.84778 2.00000 + 12 3.85273 2.00000 + 13 3.85601 2.00000 + 14 6.75188 2.00000 + 15 6.76687 2.00000 + 16 6.79252 2.00000 + 17 7.72613 0.00000 + 18 7.73392 0.00000 + 19 7.74005 0.00000 + 20 7.75031 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0031930341 0.0681061778 -0.0643582989 + Si2 -0.0424417948 0.0492596383 -0.0465180376 + Si3 0.0188969860 -0.0054062948 -0.0490168135 + Si4 -0.0253565314 0.1176554907 -0.0342841788 + Si5 -0.0298846591 -0.0311094546 0.0472166725 + Si6 0.0374029488 -0.0586489290 0.0548308337 + Si7 0.0571894721 -0.0941597210 -0.0077438572 + Si8 -0.0126133874 -0.0456969073 0.0998736798 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151160 -62.171028 0.019868115 298.75461 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + first order charge density extrapolation ! + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.860801, -10.858642, -10.860182 ] + max_tau = [ 14.939230, 16.291780, 14.937028 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 3.86141 (SEC) + + + LCAO ALGORITHM --------------- ION=3 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.53845514742e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823652 -845.8768892843 + E_Harris -62.1711347683 -845.8816839753 + E_Fermi 0.5118160152 6.9636141344 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.91946401662e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823594 -845.8768892053 + E_Harris -62.1710351720 -845.8803288971 + E_Fermi 0.5118131970 6.9635757903 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.50582296272e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823549 -845.8768891440 + E_Harris -62.1708519309 -845.8778357740 + E_Fermi 0.5118077419 6.9635015705 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.39495048473e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1707823527 -845.8768891143 + E_KS(sigma->0) -62.1707823527 -845.8768891143 + E_Harris -62.1707876154 -845.8769607167 + E_band 4.5966625899 62.5408030067 + E_one_elec 19.2499844911 261.9094754900 + E_Hartree 5.4961389092 74.7788061651 + E_xc -19.7332359190 -268.4844484768 + E_Ewald -67.1836698340 -914.0807222926 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5118055151 6.9634712731 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.87688911 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29497 2.00000 + 2 -1.17836 2.00000 + 3 -1.15593 2.00000 + 4 -1.15182 2.00000 + 5 -1.12556 2.00000 + 6 -1.11101 2.00000 + 7 -1.10463 2.00000 + 8 3.82709 2.00000 + 9 3.83793 2.00000 + 10 3.84667 2.00000 + 11 3.84811 2.00000 + 12 3.85785 2.00000 + 13 3.86444 2.00000 + 14 6.73347 2.00000 + 15 6.76290 2.00000 + 16 6.81424 2.00000 + 17 7.70728 0.00000 + 18 7.72277 0.00000 + 19 7.73506 0.00000 + 20 7.75530 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0058354478 0.1344073108 -0.1288710617 + Si2 -0.0842509003 0.0978089022 -0.0911472619 + Si3 0.0361271043 -0.0111355132 -0.0967660203 + Si4 -0.0501728882 0.2353558797 -0.0660006585 + Si5 -0.0606935080 -0.0624083163 0.0948420621 + Si6 0.0741949252 -0.1155599293 0.1076593549 + Si7 0.1153879757 -0.1879138286 -0.0177575066 + Si8 -0.0247572609 -0.0905545053 0.1980410919 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151159 -62.170782 0.019623050 295.06960 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.9869192 + beta = -1.9869349 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.860337, -10.857068, -10.859402 ] + max_tau = [ 14.941346, 16.291377, 14.938101 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 5.37835 (SEC) + + + LCAO ALGORITHM --------------- ION=4 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.73041386737e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837235 -845.8714654866 + E_Harris -62.1700280212 -845.8666259077 + E_Fermi 0.5121044607 6.9675386372 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.94822061695e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837250 -845.8714655070 + E_Harris -62.1701280244 -845.8679865214 + E_Fermi 0.5121069952 6.9675731207 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.63673049522e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837340 -845.8714656294 + E_Harris -62.1703061600 -845.8704101807 + E_Fermi 0.5121120117 6.9676413740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.50862889232e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1703837369 -845.8714656683 + E_KS(sigma->0) -62.1703837369 -845.8714656683 + E_Harris -62.1703782087 -845.8713904540 + E_band 4.5955613787 62.5258202592 + E_one_elec 19.2492939781 261.9000805790 + E_Hartree 5.4956928841 74.7727376812 + E_xc -19.7328384590 -268.4790407561 + E_Ewald -67.1825321400 -914.0652431724 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5121145635 6.9676760929 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.87146567 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29569 2.00000 + 2 -1.19877 2.00000 + 3 -1.16514 2.00000 + 4 -1.15923 2.00000 + 5 -1.11999 2.00000 + 6 -1.09847 2.00000 + 7 -1.08897 2.00000 + 8 3.81687 2.00000 + 9 3.83305 2.00000 + 10 3.84632 2.00000 + 11 3.84828 2.00000 + 12 3.86261 2.00000 + 13 3.87255 2.00000 + 14 6.71549 2.00000 + 15 6.75865 2.00000 + 16 6.83533 2.00000 + 17 7.68853 0.00000 + 18 7.71154 0.00000 + 19 7.72998 0.00000 + 20 7.75984 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0071691650 0.1985019595 -0.1931396860 + Si2 -0.1246688614 0.1444354324 -0.1327877963 + Si3 0.0526286447 -0.0175981703 -0.1421430098 + Si4 -0.0756777823 0.3529673060 -0.0953890953 + Si5 -0.0925041911 -0.0936214324 0.1413012969 + Si6 0.1099923296 -0.1700328055 0.1586610794 + Si7 0.1741413065 -0.2806795242 -0.0296985657 + Si8 -0.0367422809 -0.1339727656 0.2931957767 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151158 -62.170384 0.019225353 289.08948 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 4 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.4848392 + beta = -1.4848914 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859916, -10.855499, -10.858654 ] + max_tau = [ 14.943450, 16.291043, 14.939229 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 6.40968 (SEC) + + + LCAO ALGORITHM --------------- ION=5 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.95431366090e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469628 -845.8641624814 + E_Harris -62.1696735089 -845.8618025203 + E_Fermi 0.5123826319 6.9713233497 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.57381763766e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469633 -845.8641624893 + E_Harris -62.1697226431 -845.8624710252 + E_Fermi 0.5123843594 6.9713468541 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.63073590067e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1698469671 -845.8641625405 + E_KS(sigma->0) -62.1698469671 -845.8641625405 + E_Harris -62.1698126826 -845.8636960759 + E_band 4.5940309584 62.5049978225 + E_one_elec 19.2483833594 261.8876909765 + E_Hartree 5.4950587999 74.7641105236 + E_xc -19.7322858728 -268.4715224347 + E_Ewald -67.1810032536 -914.0444416059 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5123874021 6.9713882526 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.86416254 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29669 2.00000 + 2 -1.21892 2.00000 + 3 -1.17420 2.00000 + 4 -1.16674 2.00000 + 5 -1.11472 2.00000 + 6 -1.08652 2.00000 + 7 -1.07397 2.00000 + 8 3.80671 2.00000 + 9 3.82814 2.00000 + 10 3.84597 2.00000 + 11 3.84830 2.00000 + 12 3.86696 2.00000 + 13 3.88029 2.00000 + 14 6.69819 2.00000 + 15 6.75414 2.00000 + 16 6.85553 2.00000 + 17 7.67004 0.00000 + 18 7.70036 0.00000 + 19 7.72487 0.00000 + 20 7.76386 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0076509997 0.2597694622 -0.2560127021 + Si2 -0.1640630953 0.1886618988 -0.1719053452 + Si3 0.0687794132 -0.0251692950 -0.1852731002 + Si4 -0.1017498741 0.4690626400 -0.1218123121 + Si5 -0.1247344783 -0.1240799968 0.1866024146 + Si6 0.1451144724 -0.2215695711 0.2070655746 + Si7 0.2332300565 -0.3709612175 -0.0440517600 + Si8 -0.0489254948 -0.1757139207 0.3853872303 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151157 -62.169847 0.018690040 281.04003 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.3154620 + beta = -1.3155638 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859552, -10.853940, -10.857948 ] + max_tau = [ 14.945538, 16.290798, 14.940427 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 7.36733 (SEC) + + + LCAO ALGORITHM --------------- ION=6 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.27116533192e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926022 -845.8552594493 + E_Harris -62.1690855364 -845.8538027450 + E_Fermi 0.5126194740 6.9745457520 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 6 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.82603798239e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926028 -845.8552594572 + E_Harris -62.1691166348 -845.8542258604 + E_Fermi 0.5126204373 6.9745588579 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 6 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.93705638218e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1691926048 -845.8552594845 + E_KS(sigma->0) -62.1691926048 -845.8552594845 + E_Harris -62.1691608373 -845.8548272654 + E_band 4.5921598776 62.4795404621 + E_one_elec 19.2473158918 261.8731673350 + E_Hartree 5.4942076592 74.7525301597 + E_xc -19.7315720299 -268.4618101046 + E_Ewald -67.1791441258 -914.0191468746 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5126217772 6.9745770893 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.85525948 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29792 2.00000 + 2 -1.23859 2.00000 + 3 -1.18297 2.00000 + 4 -1.17428 2.00000 + 5 -1.10973 2.00000 + 6 -1.07524 2.00000 + 7 -1.05972 2.00000 + 8 3.79672 2.00000 + 9 3.82330 2.00000 + 10 3.84566 2.00000 + 11 3.84817 2.00000 + 12 3.87088 2.00000 + 13 3.88764 2.00000 + 14 6.68181 2.00000 + 15 6.74947 2.00000 + 16 6.87458 2.00000 + 17 7.65199 0.00000 + 18 7.68930 0.00000 + 19 7.71981 0.00000 + 20 7.76735 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0074222659 0.3169909358 -0.3166046994 + Si2 -0.2020526509 0.2304233526 -0.2082040687 + Si3 0.0842295765 -0.0344795620 -0.2255128167 + Si4 -0.1271124618 0.5824124528 -0.1447405337 + Si5 -0.1578987571 -0.1529972322 0.2306036221 + Si6 0.1788467291 -0.2695302398 0.2519315068 + Si7 0.2924807748 -0.4579095288 -0.0613919684 + Si8 -0.0610709448 -0.2149101784 0.4739189581 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151155 -62.169193 0.018037563 271.22881 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 6 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.2290705 + beta = -1.2292085 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859257, -10.852392, -10.857292 ] + max_tau = [ 14.947604, 16.290662, 14.941713 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 8.30760 (SEC) + + + LCAO ALGORITHM --------------- ION=7 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.19566791213e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469289 -845.8451140431 + E_Harris -62.1683573106 -845.8438947237 + E_Fermi 0.5128123015 6.9771693051 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 7 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.30175151453e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469295 -845.8451140512 + E_Harris -62.1683827474 -845.8442408097 + E_Fermi 0.5128128518 6.9771767919 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 7 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.06671926703e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1684469309 -845.8451140710 + E_KS(sigma->0) -62.1684469309 -845.8451140710 + E_Harris -62.1684220659 -845.8447757649 + E_band 4.5899398365 62.4493352534 + E_one_elec 19.2461577519 261.8574100320 + E_Hartree 5.4931252325 74.7378029890 + E_xc -19.7307001494 -268.4499475615 + E_Ewald -67.1770297658 -913.9903795305 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5128138636 6.9771905588 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.84511407 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.29936 2.00000 + 2 -1.25761 2.00000 + 3 -1.19138 2.00000 + 4 -1.18184 2.00000 + 5 -1.10505 2.00000 + 6 -1.06473 2.00000 + 7 -1.04635 2.00000 + 8 3.78698 2.00000 + 9 3.81856 2.00000 + 10 3.84535 2.00000 + 11 3.84786 2.00000 + 12 3.87430 2.00000 + 13 3.89454 2.00000 + 14 6.66654 2.00000 + 15 6.74465 2.00000 + 16 6.89221 2.00000 + 17 7.63453 0.00000 + 18 7.67845 0.00000 + 19 7.71483 0.00000 + 20 7.77023 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0065421932 0.3695163867 -0.3746172842 + Si2 -0.2385925621 0.2693739632 -0.2409011580 + Si3 0.0985455423 -0.0458038913 -0.2621490620 + Si4 -0.1514208862 0.6911453489 -0.1641397555 + Si5 -0.1914375191 -0.1795727391 0.2720161069 + Si6 0.2109012898 -0.3132218205 0.2931798783 + Si7 0.3512885878 -0.5408768169 -0.0812967055 + Si8 -0.0727422594 -0.2505604310 0.5579079800 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151153 -62.168447 0.017293890 260.04629 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 7 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1759785 + beta = -1.1761240 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859044, -10.850860, -10.856692 ] + max_tau = [ 14.949645, 16.290653, 14.943098 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 9.25818 (SEC) + + + LCAO ALGORITHM --------------- ION=8 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.89394537487e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406085 -845.8341434912 + E_Harris -62.1675737712 -845.8332341234 + E_Fermi 0.5129601355 6.9791806902 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 8 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.10809993666e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406089 -845.8341434970 + E_Harris -62.1675924178 -845.8334878233 + E_Fermi 0.5129605359 6.9791861375 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 8 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.89807455372e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1676406099 -845.8341435103 + E_KS(sigma->0) -62.1676406099 -845.8341435103 + E_Harris -62.1676212980 -845.8338807589 + E_band 4.5873939680 62.4146969357 + E_one_elec 19.2449906612 261.8415309495 + E_Hartree 5.4917874657 74.7196017381 + E_xc -19.7296717846 -268.4359559408 + E_Ewald -67.1747469521 -913.9593202571 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5129612837 6.9791963117 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.83414351 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30100 2.00000 + 2 -1.27579 2.00000 + 3 -1.19933 2.00000 + 4 -1.18935 2.00000 + 5 -1.10073 2.00000 + 6 -1.05508 2.00000 + 7 -1.03395 2.00000 + 8 3.77758 2.00000 + 9 3.81400 2.00000 + 10 3.84504 2.00000 + 11 3.84737 2.00000 + 12 3.87720 2.00000 + 13 3.90094 2.00000 + 14 6.65255 2.00000 + 15 6.73975 2.00000 + 16 6.90815 2.00000 + 17 7.61780 0.00000 + 18 7.66790 0.00000 + 19 7.70999 0.00000 + 20 7.77248 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0050455692 0.4168163640 -0.4292752885 + Si2 -0.2733916981 0.3048115599 -0.2695757879 + Si3 0.1115611811 -0.0593149329 -0.2948117746 + Si4 -0.1744104106 0.7938533340 -0.1798079757 + Si5 -0.2248867831 -0.2028915916 0.3098670729 + Si6 0.2412991386 -0.3522843475 0.3306975917 + Si7 0.4086729553 -0.6190052845 -0.1033923192 + Si8 -0.0837988139 -0.2819851013 0.6362984812 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151151 -62.167641 0.016489628 247.95269 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 8 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1393595 + beta = -1.1394963 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.858925, -10.849348, -10.856154 ] + max_tau = [ 14.951658, 16.290788, 14.944598 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 10.1814 (SEC) + + + LCAO ALGORITHM --------------- ION=9 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.40801185535e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1668070642 -845.8228025404 + E_Harris -62.1667518751 -845.8220516531 + E_Fermi 0.5432211396 7.3909027721 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 9 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.89478337407e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1668070646 -845.8228025446 + E_KS(sigma->0) -62.1668070646 -845.8228025446 + E_Harris -62.1667677089 -845.8222670834 + E_band 4.5845222145 62.3756247243 + E_one_elec 19.2439046310 261.8267547503 + E_Hartree 5.4901695996 74.6975895403 + E_xc -19.7284897680 -268.4198737790 + E_Ewald -67.1723915272 -913.9272730562 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432216529 7.3909097565 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.82280254 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30280 2.00000 + 2 -1.29296 2.00000 + 3 -1.20679 2.00000 + 4 -1.19676 2.00000 + 5 -1.09680 2.00000 + 6 -1.04635 2.00000 + 7 -1.02263 2.00000 + 8 3.76860 2.00000 + 9 3.80967 2.00000 + 10 3.84472 2.00000 + 11 3.84669 2.00000 + 12 3.87953 2.00000 + 13 3.90678 2.00000 + 14 6.63998 2.00000 + 15 6.73475 2.00000 + 16 6.92219 2.00000 + 17 7.60194 0.00000 + 18 7.65770 0.00000 + 19 7.70533 0.00000 + 20 7.77405 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0034229743 0.4580427119 -0.4797035535 + Si2 -0.3061654507 0.3362156866 -0.2940000454 + Si3 0.1232545200 -0.0754740191 -0.3233703248 + Si4 -0.1958930893 0.8897593611 -0.1917287650 + Si5 -0.2580237518 -0.2220138415 0.3439779273 + Si6 0.2700763056 -0.3865913001 0.3639547939 + Si7 0.4640715990 -0.6913358071 -0.1275155890 + Si8 -0.0938971585 -0.3086027919 0.7083855565 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151149 -62.166807 0.015658251 235.45136 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 9 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.1121709 + beta = -1.1123028 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.858911, -10.847862, -10.855682 ] + max_tau = [ 14.953638, 16.291079, 14.946223 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 11.1798 (SEC) + + + LCAO ALGORITHM --------------- ION=10 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.29811689997e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1659809751 -845.8115630203 + E_Harris -62.1659479811 -845.8111141149 + E_Fermi 0.5432811993 7.3917199272 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 10 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.72434279534e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1659809751 -845.8115630216 + E_KS(sigma->0) -62.1659809751 -845.8115630216 + E_Harris -62.1659573044 -845.8112409651 + E_band 4.5814389176 62.3336743182 + E_one_elec 19.2430103693 261.8145876958 + E_Hartree 5.4882215937 74.6710855609 + E_xc -19.7271474461 -268.4016105524 + E_Ewald -67.1700654921 -913.8956257259 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432813948 7.3917225861 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.81156302 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30471 2.00000 + 2 -1.30893 2.00000 + 3 -1.21372 2.00000 + 4 -1.20394 2.00000 + 5 -1.09323 2.00000 + 6 -1.03858 2.00000 + 7 -1.01240 2.00000 + 8 3.76015 2.00000 + 9 3.80564 2.00000 + 10 3.84435 2.00000 + 11 3.84586 2.00000 + 12 3.88132 2.00000 + 13 3.91208 2.00000 + 14 6.62901 2.00000 + 15 6.72978 2.00000 + 16 6.93414 2.00000 + 17 7.58706 0.00000 + 18 7.64795 0.00000 + 19 7.70096 0.00000 + 20 7.77495 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.0009125909 0.4929780957 -0.5252112384 + Si2 -0.3374394395 0.3637864612 -0.3142329922 + Si3 0.1344312556 -0.0942021042 -0.3476990436 + Si4 -0.2154878559 0.9770151031 -0.1992820297 + Si5 -0.2900743774 -0.2367879138 0.3732402001 + Si6 0.2968042257 -0.4151562322 0.3924592281 + Si7 0.5159389264 -0.7574890491 -0.1540235837 + Si8 -0.1032601441 -0.3301443607 0.7747494594 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151147 -62.165981 0.014834386 223.06300 + ------------------------------------------------------------------------------------------------ + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + second order charge density extrapolation ! + alpha = 2.0908344 + beta = -1.0909622 + searching radius is (Bohr)) = 16.001000 + searching radius unit is (Bohr)) = 1.8897270 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.4673606 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.859013, -10.846409, -10.855279 ] + max_tau = [ 14.955583, 16.291540, 14.947982 ] + BoxNumber = [ 5, 5, 5 ] + DONE : INIT SCF Time : 12.0018 (SEC) + + + LCAO ALGORITHM --------------- ION=11 ELEC=1 -------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.18039635108e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968902 -845.8008949993 + E_Harris -62.1651513067 -845.8002748030 + E_Fermi 0.5432884630 7.3918187551 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 11 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.98602359062e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968890 -845.8008949817 + E_Harris -62.1651650463 -845.8004617406 + E_Fermi 0.5432892532 7.3918295061 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 11 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.90570026925e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -62.1651968904 -845.8008950019 + E_KS(sigma->0) -62.1651968904 -845.8008950019 + E_Harris -62.1651818055 -845.8006897603 + E_band 4.5781197663 62.2885149486 + E_one_elec 19.2424101987 261.8064219553 + E_Hartree 5.4859160810 74.6397174511 + E_xc -19.7256492077 -268.3812259741 + E_Ewald -67.1678739624 -913.8658084343 + E_entropy(-TS) -0.0000000000 -0.0000000000 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5432901084 7.3918411416 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -845.80089500 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (92 pws) + 1 -5.30671 2.00000 + 2 -1.32358 2.00000 + 3 -1.22013 2.00000 + 4 -1.21073 2.00000 + 5 -1.09009 2.00000 + 6 -1.03180 2.00000 + 7 -1.00337 2.00000 + 8 3.75228 2.00000 + 9 3.80196 2.00000 + 10 3.84387 2.00000 + 11 3.84496 2.00000 + 12 3.88252 2.00000 + 13 3.91675 2.00000 + 14 6.61969 2.00000 + 15 6.72482 2.00000 + 16 6.94382 2.00000 + 17 7.57326 0.00000 + 18 7.63868 0.00000 + 19 7.69689 0.00000 + 20 7.77514 0.00000 + +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0009325552 0.5204197806 -0.5648965526 + Si2 -0.3660137824 0.3867310386 -0.3300293384 + Si3 0.1441850462 -0.1162813172 -0.3677734984 + Si4 -0.2328955861 1.0560262556 -0.2032192270 + Si5 -0.3218820484 -0.2457435317 0.3984461931 + Si6 0.3215942089 -0.4390108899 0.4159401584 + Si7 0.5650325479 -0.8159959612 -0.1819116700 + Si8 -0.1109529413 -0.3461453747 0.8334439348 +------------------------------------------------------------------------------------------ + + + + ------------------------------------------------------------------------------------------------ + Energy (Ry) Potential (Ry) Kinetic (Ry) Temperature (K) + -62.151144 -62.165197 0.014052440 211.30496 + ------------------------------------------------------------------------------------------------ + + + + + -------------------------------------------- + !FINAL_ETOT_IS -845.8008950019354 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 13.24 31 0.43 100.00 + Driver reading 0.17 1 0.17 1.25 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 13.07 1 13.07 98.75 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.24 1 0.24 1.81 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.07 + PW_Basis_Sup distributeg 0.00 1 0.00 0.01 + mymath heapsort 0.00 3 0.00 0.00 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.00 + PW_Basis_K distributeg 0.00 1 0.00 0.00 + PW_Basis setup_struc_factor 0.01 11 0.00 0.04 + NOrbital_Lm extra_uniform 0.04 5 0.01 0.31 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.02 + Mathzone_Add1 Uni_Deriv_Phi 0.04 5 0.01 0.27 + ppcell_vl init_vloc 0.00 1 0.00 0.02 + Run_MD md_line 11.97 1 11.97 90.42 + Verlet setup 1.59 1 1.59 12.04 + MD_func force_virial 11.86 11 1.08 89.58 + ESolver_KS_LCAO runner 10.05 11 0.91 75.89 + ESolver_KS_LCAO before_scf 0.43 11 0.04 3.26 + atom_arrange search 0.00 11 0.00 0.02 + atom_arrange grid_d.init 0.00 11 0.00 0.02 + Grid Construct_Adjacent_expand 0.00 11 0.00 0.01 + Grid Construct_Adjacent_expand_periodic 0.00 88 0.00 0.01 + Grid_Technique init 0.26 11 0.02 1.99 + Grid_BigCell grid_expansion_index 0.07 22 0.00 0.54 + Grid_Driver Find_atom 0.01 880 0.00 0.04 + Record_adj for_2d 0.00 11 0.00 0.01 + LCAO_domain grid_prepare 0.00 11 0.00 0.00 + OverlapNew initialize_SR 0.00 11 0.00 0.04 + EkineticNew initialize_HR 0.00 11 0.00 0.02 + NonlocalNew initialize_HR 0.04 11 0.00 0.29 + Veff initialize_HR 0.00 11 0.00 0.02 + Charge set_rho_core 0.00 11 0.00 0.00 + Charge atomic_rho 0.06 22 0.00 0.47 + PW_Basis_Sup recip2real 0.08 323 0.00 0.57 + PW_Basis_Sup gathers_scatterp 0.06 323 0.00 0.43 + Potential init_pot 0.05 11 0.00 0.39 + Potential update_from_charge 0.20 52 0.00 1.54 + Potential cal_fixed_v 0.01 11 0.00 0.05 + PotLocal cal_fixed_v 0.01 11 0.00 0.05 + Potential cal_v_eff 0.20 52 0.00 1.49 + H_Hartree_pw v_hartree 0.04 52 0.00 0.32 + PW_Basis_Sup real2recip 0.08 375 0.00 0.58 + PW_Basis_Sup gatherp_scatters 0.06 375 0.00 0.46 + PotXC cal_v_eff 0.15 52 0.00 1.17 + XC_Functional v_xc 0.15 52 0.00 1.16 + Potential interpolate_vrs 0.00 52 0.00 0.00 + H_Ewald_pw compute_ewald 0.00 11 0.00 0.01 + HSolverLCAO solve 5.29 41 0.13 39.93 + HamiltLCAO updateHk 2.90 41 0.07 21.93 + OperatorLCAO init 2.43 123 0.02 18.36 + OverlapNew calculate_SR 0.14 11 0.01 1.07 + OverlapNew contributeHk 0.00 11 0.00 0.00 + EkineticNew contributeHR 0.14 41 0.00 1.08 + EkineticNew calculate_HR 0.14 11 0.01 1.08 + NonlocalNew contributeHR 0.33 41 0.01 2.48 + NonlocalNew calculate_HR 0.33 11 0.03 2.48 + Veff contributeHR 2.29 41 0.06 17.29 + Gint_interface cal_gint 4.86 93 0.05 36.75 + Gint_interface cal_gint_vlocal 2.03 41 0.05 15.30 + Gint_Tools cal_psir_ylm 0.44 26568 0.00 3.35 + Gint_Gamma transfer_pvpR 0.26 41 0.01 1.98 + OperatorLCAO contributeHk 0.00 41 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.28 41 0.01 2.13 + OperatorLCAO get_hs_pointers 0.00 52 0.00 0.00 + DiagoElpa elpa_solve 0.25 41 0.01 1.87 + elecstate cal_dm 0.02 52 0.00 0.15 + psiMulPsiMpi pdgemm 0.02 52 0.00 0.14 + DensityMatrix cal_DMR 0.00 51 0.00 0.01 + ElecStateLCAO psiToRho 2.08 41 0.05 15.74 + Gint transfer_DMR 0.05 41 0.00 0.35 + Gint_interface cal_gint_rho 1.98 41 0.05 14.94 + Charge_Mixing get_drho 0.00 41 0.00 0.01 + Charge mix_rho 0.03 30 0.00 0.20 + Charge Broyden_mixing 0.01 30 0.00 0.06 + ESolver_KS_LCAO after_scf 4.12 11 0.37 31.14 + ModuleIO write_rhog 4.09 11 0.37 30.89 + ESolver_KS_LCAO out_deepks_labels 0.00 11 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 5.00 6 0.83 37.78 + ESolver_KS_LCAO cal_force 1.81 11 0.16 13.69 + Force_Stress_LCAO getForceStress 1.81 11 0.16 13.68 + Forces cal_force_loc 0.00 11 0.00 0.04 + Forces cal_force_ew 0.00 11 0.00 0.02 + Forces cal_force_cc 0.00 11 0.00 0.00 + Forces cal_force_scc 0.03 11 0.00 0.21 + Force_LCAO ftable 1.23 11 0.11 9.29 + Force_LCAO allocate 0.33 11 0.03 2.49 + LCAO_domain build_ST_new 0.33 22 0.01 2.49 + Force_LCAO cal_pulay_fs_center2 0.00 22 0.00 0.01 + Gint_interface cal_gint_force 0.86 11 0.08 6.50 + Gint_Tools cal_dpsir_ylm 0.15 3564 0.00 1.12 + NonlocalNew cal_force_stress 0.54 11 0.05 4.10 + Verlet first_half 0.00 10 0.00 0.02 + Charge_Extra extrapolate_charge 0.03 10 0.00 0.23 + Verlet second_half 0.00 10 0.00 0.00 + ESolver_KS_LCAO after_all_runners 0.32 1 0.32 2.39 + ModuleIO write_istate_info 0.32 1 0.32 2.39 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- +total 119.6 +GT::ind_bigcell 14.36 +TwoCenterTable: Kinetic 13.93 +TwoCenterTable: Overlap 13.93 +TwoCenterTable: Nonlocal 10.39 +GT::index2ucell 8.300 +GT::index2normal 8.085 +GT::in_this_processor 8.084 +index_ball 7.351 +meshball_pos 6.405 +GT::how_many_atoms 6.305 +meshcell_pos 4.985 +GT::bigcell_on_processor 2.020 +Gint::hRGint 1.723 +Gint::DMRGint 1.723 +GT::start_ind 1.593 +GT::which_atom 1.418 +HamiltLCAO::sR 1.331 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Mon Nov 3 10:04:42 2025 + Finish Time : Mon Nov 3 10:04:55 2025 + Total Time : 0 h 0 mins 13 secs diff --git a/test/data/abacus_md/OUT.ABACUS/warning.log b/test/data/abacus_md/OUT.ABACUS/warning.log new file mode 100644 index 0000000..612e5bb --- /dev/null +++ b/test/data/abacus_md/OUT.ABACUS/warning.log @@ -0,0 +1,727 @@ + AUTO_SET NBANDS to 20 + Auto generating k-points file: KPT + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + startmag_type = 2 + charge from rho_at = 3.95377 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993517745468 + charge after normalized = 31.9999999999999 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.999279166551 + charge after normalized = 32 + charge before normalized = 32.0000000000002 + charge after normalized = 32 + charge before normalized = 31.9991096632886 + charge after normalized = 32 + charge before normalized = 31.9999999999995 + charge after normalized = 32 + charge before normalized = 31.9991049051995 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991048551259 + charge after normalized = 32 + charge before normalized = 32.0000000000003 + charge after normalized = 32 + charge before normalized = 31.9991041863806 + charge after normalized = 31.9999999999999 + charge before normalized = 31.9999999999995 + charge after normalized = 32 + charge before normalized = 31.9991040962181 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991041134595 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32.0000000000001 + total electron number from rho = 32.0000000000001 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991103227184 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991103546887 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991103917852 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.999110390166 + charge after normalized = 32 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991103897282 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991103895198 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991286932859 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287080887 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287359779 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991287463595 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 21 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991581018018 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991580879865 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991580624295 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9991580511948 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 21 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991967825918 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9991967766043 + charge after normalized = 32 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9991967649023 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 21 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.999242912805 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992429119956 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.999242908874 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 21 + 12 20 + 13 21 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9992942890347 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992942872994 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9992942835857 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 21 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993487827933 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9993487817134 + charge after normalized = 32 + charge before normalized = 31.9999999999999 + charge after normalized = 32 + charge before normalized = 31.9993487793585 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994043869485 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994043862395 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32.0000000000001 + charge after normalized = 32 + charge before normalized = 31.9994593603845 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9994593583314 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + Grid_Technique::init_atoms_on_grid warning : No atom on this sub-FFT-mesh. + Processor Atom + 1 21 + 2 21 + 3 20 + 4 22 + 5 21 + 6 22 + 7 21 + 8 21 + 9 22 + 10 21 + 11 22 + 12 20 + 13 22 + 14 21 + 15 23 + 16 21 + 17 21 + 18 21 + 19 0 + 20 0 + 21 0 + 22 0 + 23 0 + 24 0 + 25 0 + 26 0 + 27 0 + 28 0 + 29 0 + 30 0 + 31 0 + 32 0 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.999512330545 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9995123356293 + charge after normalized = 32 + charge before normalized = 32 + charge after normalized = 32 + charge before normalized = 31.9995123390553 + charge after normalized = 32 + startmag_type = 2 + charge from rho_at = 3.95377434289291 + charge should be = 4 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 32 + total electron number from rho = 32 + should be = 32 + write_dmr warning : the output type of DMR should be npz or csr. diff --git a/test/data/abacus_md/STRU b/test/data/abacus_md/STRU new file mode 100644 index 0000000..795530e --- /dev/null +++ b/test/data/abacus_md/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Si 28.085 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897270 # 1 Angstrom = 1.8897270 bohr + +LATTICE_VECTORS +5.43090 0.00000 0.00000 +0.00000 5.43090 0.00000 +0.00000 0.00000 5.43090 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +8 +0.000 0.000 0.000 1 1 1 +0.000 0.500 0.500 1 1 1 +0.500 0.000 0.500 1 1 1 +0.500 0.500 0.000 1 1 1 +0.250 0.250 0.250 1 1 1 +0.250 0.750 0.750 1 1 1 +0.750 0.250 0.750 1 1 1 +0.750 0.750 0.250 1 1 1 \ No newline at end of file diff --git a/test/data/abacus_md/Si_ONCV_PBE-1.0.upf b/test/data/abacus_md/Si_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..ad493e5 --- /dev/null +++ b/test/data/abacus_md/Si_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 + 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300 + 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100 + 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900 + 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700 + 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500 + 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300 + 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100 + 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900 + 6.0000 6.0100 + + + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 + 0.0100 0.0100 0.0100 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2.004472896551e-03 + 1.801675515319e-03 1.596156201209e-03 1.391070172092e-03 1.189863628220e-03 + 9.961344940954e-04 8.134616786739e-04 6.452115826089e-04 4.943339294948e-04 + 3.631615906130e-04 2.532305156145e-04 1.651358718005e-04 9.843887186046e-05 + 5.163555366585e-05 2.219418070574e-05 6.662356652918e-06 8.389366846274e-07 + 0.000000000000e+00 \ No newline at end of file diff --git a/test/data/abacus_relax/INPUT b/test/data/abacus_relax/INPUT new file mode 100644 index 0000000..6d950dc --- /dev/null +++ b/test/data/abacus_relax/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ./ #Path to pseudopotential files +orbital_dir ./ #Path to orbital files +nbands 16 +#Parameters (Accuracy) +ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1] +scf_nmax 20 + +basis_type lcao +gamma_only 1 + +smearing_method gauss +smearing_sigma 0.01 + +calculation relax +relax_nmax 50 +force_thr_ev 1.0e-3 + + +### [1] Energy cutoff determines the quality of numerical quadratures in your calculations. +### So it is strongly recommended to test whether your result (such as converged SCF energies) is +### converged with respect to the energy cutoff. diff --git a/test/data/abacus_relax/KPT b/test/data/abacus_relax/KPT new file mode 100644 index 0000000..c289c01 --- /dev/null +++ b/test/data/abacus_relax/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/test/data/abacus_relax/OUT.ABACUS/INPUT b/test/data/abacus_relax/OUT.ABACUS/INPUT new file mode 100644 index 0000000..121637d --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/INPUT @@ -0,0 +1,486 @@ +INPUT_PARAMETERS +#Parameters (1.System) +suffix ABACUS #the name of main output directory +ntype 1 #atom species number +calculation relax #test; scf; relax; nscf; get_wf; get_pchg +esolver_type ksdft #the energy solver: ksdft, sdft, ofdft, tddft, lj, dp, ks-lr, lr +symmetry 0 #the control of symmetry +symmetry_prec 1e-06 #accuracy for symmetry +symmetry_autoclose 1 #whether to close symmetry automatically when error occurs in symmetry analysis +cal_stress 0 #calculate the stress or not +cal_force 1 #if calculate the force at the end of the electronic iteration +kpar 1 #devide all processors into kpar groups and k points will be distributed among +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group +latname none #the name of lattice name +ecutwfc 60 #energy cutoff for wave functions +ecutrho 240 #energy cutoff for charge density and potential +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +ndx 0 #number of points along x axis for FFT smooth grid +ndy 0 #number of points along y axis for FFT smooth grid +ndz 0 #number of points along z axis for FFT smooth grid +cell_factor 1.2 #used in the construction of the pseudopotential tables +erf_ecut 0 #the value of the constant energy cutoff +erf_height 0 #the height of the energy step for reciprocal vectors +erf_sigma 0.1 #the width of the energy step for reciprocal vectors +fft_mode 0 #mode of FFTW +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or +psi_initializer 0 #whether to use psi_initializer +pw_seed 0 #random seed for initializing wave functions +init_chg atomic #start charge is from 'atomic' or file +dm_to_rho 0 #reads dmr in npz format and calculates electron density +chg_extrap first-order #atomic; first-order; second-order; dm:coefficients of SIA +init_vel 0 #read velocity from STRU or not +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir ./ #the directory containing pseudo files +orbital_dir ./ #the directory containing orbital files +read_file_dir OUT.ABACUS/ #directory of files for reading +restart_load 0 #restart from disk +wannier_card none #input card for wannier functions +mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. +diago_proc 32 #the number of procs used to do diagonalization +nbspline -1 #the order of B-spline basis +kspacing 0 0 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +min_dist_coef 0.2 #factor related to the allowed minimum distance between two atoms +device cpu #the computing device for ABACUS +precision double #the computing precision for ABACUS + +#Parameters (2.Electronic structure) +ks_solver genelpa #cg; dav; lapack; genelpa; elpa; scalapack_gvx; cusolver +basis_type lcao #PW; LCAO in pw; LCAO +use_paw 0 #whether to use PAW in pw calculation +nbands 16 #number of bands +nelec 0 #input number of electrons +nelec_delta 0 #change in the number of total electrons +nupdown 0 #the difference number of electrons between spin-up and spin-down +dft_functional default #exchange correlation functional +xc_temperature 0 #temperature for finite temperature functionals +pseudo_rcut 15 #default #exchange correlation functional +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +pw_diag_nmax 50 #max iteration number for cg +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +diago_smooth_ethr 0 #smooth ethr for iter methods +pw_diag_ndim 4 #dimension of workspace for Davidson diagonalization +diago_cg_prec 1 #diago_cg_prec +smearing_method gauss #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.01 #energy range for smearing +mixing_type broyden #plain; pulay; broyden +mixing_beta 0.8 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay or broyden +mixing_restart 0 #threshold to restart mixing during SCF +mixing_gg0 1 #mixing parameter in kerker +mixing_beta_mag -10 #mixing parameter for magnetic density +mixing_gg0_mag 0 #mixing parameter in kerker +mixing_gg0_min 0.1 #the minimum kerker coefficient +mixing_angle -10 #angle mixing parameter for non-colinear calculations +mixing_tau 0 #whether to mix tau in mGGA calculation +mixing_dftu 0 #whether to mix locale in DFT+U calculation +mixing_dmr 0 #whether to mix real-space density matrix +gamma_only 1 #Only for localized orbitals set and gamma point. If set to 1, a fast algorithm is used +scf_nmax 20 #number of electron iterations +scf_thr 1e-07 #charge density error +scf_ene_thr -1 #total energy error threshold +scf_os_stop 0 #whether to stop scf when oscillation is detected +scf_os_thr -0.01 #charge density threshold for oscillation +scf_os_ndim 8 #number of old iterations used for oscillation detection +sc_os_ndim 5 #number of old iterations used for oscillation detection, for Spin-Constrained DFT +scf_thr_type 2 #type of the criterion of scf_thr, 1: reci drho for pw, 2: real drho for lcao +lspinorb 0 #consider the spin-orbit interaction +noncolin 0 #using non-collinear-spin +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) + +#Parameters (3.LCAO) +nb2d 0 #matrix 2d division +lmaxmax 2 #maximum of l channels used +lcao_ecut 60 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +bx 0 #division of an element grid in FFT grid along x +by 0 #division of an element grid in FFT grid along y +bz 0 #division of an element grid in FFT grid along z +elpa_num_thread -1 #Number of threads need to use in elpa +num_stream 4 #the nstream in compute the LCAO with CUDA +bessel_nao_ecut 60.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_nao_tolerence 1e-12 #tolerence for spherical bessel root +bessel_nao_rcut #radial cutoff for spherical bessel functions(a.u.) +bessel_nao_smooth 1 #spherical bessel smooth or not +bessel_nao_sigma 0.1 #spherical bessel smearing_sigma + +#Parameters (4.Relaxation) +relax_method cg #cg; bfgs; sd; cg; cg_bfgs; +relax_new 1 #whether to use the new relaxation method +relax 0 #allow relaxation along the specific direction +relax_scale_force 0.5 #controls the size of the first CG step if relax_new is true +relax_nmax 50 #number of ion iteration steps +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +force_thr 3.88935e-05 #force threshold, unit: Ry/Bohr +force_thr_ev 0.001 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +stress_thr 0.5 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.2 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +fixed_axes None #which axes are fixed +fixed_ibrav 0 #whether to preseve lattice type during relaxation +fixed_atoms 0 #whether to preseve direct coordinates of atoms during relaxation + +#Parameters (5.Molecular dynamics) +md_type nvt #choose ensemble +md_thermostat nhc #choose thermostat +md_nstep 10 #md steps +md_dt 1 #time step +md_tchain 1 #number of Nose-Hoover chains +md_tfirst -1 #temperature first +md_tlast -1 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_prec_level 0 #precision level for vc-md +ref_cell_factor 1 #construct a reference cell bigger than the initial cell +md_restart 0 #whether restart +lj_rule 2 #combination rules used to construct the parameter matrix for LJ potential +lj_eshift 0 #whether to use energy shift for LJ potential +lj_rcut #cutoff radius of LJ potential +lj_epsilon #the value of epsilon for LJ potential +lj_sigma #the value of sigma for LJ potential +pot_file graph.pb #the filename of potential files for CMD such as DP +dp_rescaling 1 #rescaling factor for dp potential +dp_fparam #the frame parameter for dp potential +dp_aparam #the atomic parameter for dp potential +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass 1 #mass of thermostat +md_tfreq 0 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method +md_nraise 1 #parameters used when md_type=nvt +cal_syns 0 #calculate asynchronous overlap matrix to output for Hefei-NAMD +dmax 0.01 #maximum displacement of all atoms in one step (bohr) +md_tolerance 100 #tolerance for velocity rescaling (K) +md_pmode iso #NPT ensemble mode: iso, aniso, tri +md_pcouple xyz #whether couple different components: xyz, xy, yz, xz, none +md_pchain 1 #num of thermostats coupled with barostat +md_pfirst -1 #initial target pressure +md_plast -1 #final target pressure +md_pfreq 0 #oscillation frequency, used to determine qmass of thermostats coupled with barostat +dump_force 1 #output atomic forces into the file MD_dump or not +dump_vel 1 #output atomic velocities into the file MD_dump or not +dump_virial 1 #output lattice virial into the file MD_dump or not + +#Parameters (6.orbital free density functional theory) +of_kinetic wt #kinetic energy functional, such as tf, vw, wt +of_method tn #optimization method used in OFDFT, including cg1, cg2, tn (default) +of_conv energy #the convergence criterion, potential, energy (default), or both +of_tole 1e-06 #tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry +of_tolp 1e-05 #tolerance of potential for determining the convergence, default=1e-5 in a.u. +of_tf_weight 1 #weight of TF KEDF +of_vw_weight 1 #weight of vW KEDF +of_wt_alpha 0.833333 #parameter alpha of WT KEDF +of_wt_beta 0.833333 #parameter beta of WT KEDF +of_wt_rho0 0 #the average density of system, used in WT KEDF, in Bohr^-3 +of_hold_rho0 0 #If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automaticly if of_wt_rho0 is not zero +of_lkt_a 1.3 #parameter a of LKT KEDF +of_full_pw 1 #If set to 1, ecut will be ignored when collect planewaves, so that all planewaves will be used +of_full_pw_dim 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only +of_read_kernel 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF +of_kernel_file WTkernel.txt #The name of WT kernel file. + +#Parameters (7.Stochastic DFT) +method_sto 2 #1: slow and save memory, 2: fast and waste memory +npart_sto 1 #Reduce memory when calculating Stochastic DOS +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_ecut 0 #maximum ecut to init stochastic bands +initsto_freq 0 #frequency to generate new stochastic orbitals when running md + +#Parameters (8.DeepKS) +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_equiv 0 #whether to use equivariant version of DeePKS +deepks_bandgap 0 #>0 for bandgap label +deepks_v_delta 0 #>0 for v_delta label. when output, 1 for v_delta_precalc, 2 for phialpha and grad_evdm ( can save memory ) +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model None #file dir of traced pytorch model: 'model.ptg +bessel_descriptor_lmax 2 #lmax used in generating spherical bessel functions +bessel_descriptor_ecut 60.000000 #energy cutoff for spherical bessel functions(Ry) +bessel_descriptor_tolerence 1e-12 #tolerence for spherical bessel root +bessel_descriptor_rcut 6 #radial cutoff for spherical bessel functions(a.u.) +bessel_descriptor_smooth 1 #spherical bessel smooth or not +bessel_descriptor_sigma 0.1 #sphereical bessel smearing_sigma + +#Parameters (9.rt-tddft) +td_force_dt 0.02 #time of force change +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +init_vecpot_file 0 #init vector potential through file or not +td_print_eij -1 #print eij or not +td_edm 0 #the method to calculate the energy density matrix +td_propagator 0 #method of propagator +td_stype 0 #type of electric field in space domain +td_ttype 0 #type of electric field in time domain +td_tstart 1 # number of steps where electric field starts +td_tend 1000 #number of steps where electric field ends +td_lcut1 0.05 #cut1 of interval in length gauge +td_lcut2 0.95 #cut2 of interval in length gauge +td_gauss_freq 22.13 #frequency (freq) of Gauss type electric field +td_gauss_phase 0.0 #phase of Gauss type electric field +td_gauss_sigma 30.0 #sigma of Gauss type electric field +td_gauss_t0 100.0 #step number of time center (t0) of Gauss type electric field +td_gauss_amp 0.25 #amplitude of Gauss type electric field +td_trape_freq 1.60 #frequency of Trapezoid type electric field +td_trape_phase 0.0 #phase of Trapezoid type electric field +td_trape_t1 1875.0 #t1 of Trapezoid type electric field +td_trape_t2 5625.0 #t2 of Trapezoid type electric field +td_trape_t3 7500.0 #t3 of Trapezoid type electric field +td_trape_amp 2.74 #amplitude of Trapezoid type electric field +td_trigo_freq1 1.164656 #frequency 1 of Trigonometric type electric field +td_trigo_freq2 0.029116 #frequency 2 of Trigonometric type electric field +td_trigo_phase1 0.0 #phase 1 of Trigonometric type electric field +td_trigo_phase2 0.0 #phase 2 of Trigonometric type electric field +td_trigo_amp 2.74 #amplitude of Trigonometric type electric field +td_heavi_t0 100.0 #t0 of Heaviside type electric field +td_heavi_amp 1.0 #amplitude of Heaviside type electric field +ocp 0 #change occupation or not +ocp_set #set occupation + +#Parameters (10.lr-tddft) +lr_nstates 1 #the number of 2-particle states to be solved +nocc 16 #the number of occupied orbitals to form the 2-particle basis ( <= nelec/2) +nvirt 1 #the number of virtual orbitals to form the 2-particle basis (nocc + nvirt <= nbands) +xc_kernel LDA #exchange correlation (XC) kernel for LR-TDDFT +lr_init_xc_kernel default #The method to initalize the xc kernel +lr_solver dav #the eigensolver for LR-TDDFT +lr_thr 0.01 #convergence threshold of the LR-TDDFT eigensolver +out_wfc_lr 0 #whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis +lr_unrestricted 0 #Whether to use unrestricted construction for LR-TDDFT +abs_wavelen_range 0 0 #the range of wavelength(nm) to output the absorption spectrum +abs_gauge length #whether to use length or velocity gauge to calculate the absorption spectrum in LR-TDDFT +abs_broadening 0.01 #the broadening (eta) for LR-TDDFT absorption spectrum + +#Parameters (11.Output) +out_stru 0 #output the structure files after each ion step +out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished +out_chg 0 3 #> 0 output charge density for selected electron steps, second parameter controls the precision, default is 3. +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +printe 20 #Print out energy for each band for every printe steps +out_band 0 8 #output energy and band structure (with precision 8) +out_dos 0 #output energy and dos +out_mul 0 #mulliken charge or not +out_proj_band 0 #output projected band structure +out_level ie #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +out_dm1 0 #>0 output density matrix (multi-k points) +out_bandgap 0 #if true, print out bandgap +out_mat_hs 0 8 #output H and S matrix (with precision 8) +out_mat_tk 0 8 #output T(k) +out_mat_hs2 0 #output H(R) and S(R) matrix +out_mat_dh 0 #output of derivative of H(R) matrix +out_mat_xc 0 #output exchange-correlation matrix in KS-orbital representation +out_eband_terms 0 #output the band energy terms separately +out_hr_npz 0 #output hr(I0,JR) submatrices in npz format +out_dm_npz 0 #output dmr(I0,JR) submatrices in npz format +out_interval 1 #interval for printing H(R) and S(R) matrix during MD +out_app_flag 1 #whether output r(R), H(R), S(R), T(R), and dH(R) matrices in an append manner during MD +out_ndigits 8 #the length of decimal part of output data +out_mat_t 0 #output T(R) matrix +out_element_info 0 #output (projected) wavefunction of each element +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions, 0, no output 1: text, 2: binary +out_dipole 0 #output dipole or not +out_efield 0 #output dipole or not +out_current 0 #output current or not +out_current_k 0 #output current for each k +out_vecpot 0 #output TDDFT vector potential or not +restart_save 0 #print to disk every step for restart +rpa 0 #true:generate output files used in rpa calculation; false:(default) +nbands_istate 5 #number of bands around Fermi level for get_wf and get_pchg calulation +bands_to_print #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_pchg #specify the bands to be calculated for the partial (band-decomposed) charge densities +out_wfc_norm #specify the bands to be calculated for the norm of wavefunctions +out_wfc_re_im #specify the bands to be calculated for the real and imaginary parts of wavefunctions +if_separate_k 0 #specify whether to write the partial charge densities for all k-points to individual files or merge them +out_elf 0 3 #> 0 output electron localization function (ELF) for selected electron steps, second parameter controls the precision, default is 3. + +#Parameters (12.Postprocess) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) +dos_nche 100 #orders of Chebyshev expansions for dos +cal_cond 0 #calculate electronic conductivities +cond_che_thr 1e-08 #control the error of Chebyshev expansions for conductivities +cond_dw 0.1 #frequency interval for conductivities +cond_wcut 10 #cutoff frequency (omega) for conductivities +cond_dt 0.02 #t interval to integrate Onsager coefficiencies +cond_dtbatch 0 #exp(iH*dt*cond_dtbatch) is expanded with Chebyshev expansion +cond_smear 1 #Smearing method for conductivities +cond_fwhm 0.4 #FWHM for conductivities +cond_nonlocal 1 #Nonlocal effects for conductivities +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface +wannier_method 1 #different implementation methods under Lcao basis set +out_wannier_mmn 1 #output .mmn file or not +out_wannier_amn 1 #output .amn file or not +out_wannier_unk 0 #output UNK. file or not +out_wannier_eig 1 #output .eig file or not +out_wannier_wvfn_formatted 1 #output UNK. file in text format or in binary format + +#Parameters (13.Model) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max -1 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec -1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field +gate_flag 0 #compensating charge or not +zgate 0.5 #position of charged plate +block 0 #add a block potential or not +block_down 0.45 #low bound of the block +block_up 0.55 #high bound of the block +block_height 0.1 #height of the block +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 #the width of the diffuse cavity +nc_k 0.00037 #the cut-off charge density + +#Parameters (14.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_c6_file default #filename of C6 +vdw_c6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_r0_file default #filename of R0 +vdw_r0_unit A #unit of R0, A or Bohr +vdw_cutoff_type radius #expression model of periodic structure, radius or period +vdw_cutoff_radius 0 #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_cutoff_period 3 3 3 #periods of periodic structure + +#Parameters (15.exx) +exx_hybrid_alpha 0 #fraction of Fock exchange in hybrid functionals +exx_hse_omega 0.11 #range-separation parameter in HSE functional +exx_separate_loop 1 #if 1, a two-step method is employed, else it will start with a GGA-Loop, and then Hybrid-Loop +exx_hybrid_step 100 #the maximal electronic iteration number in the evaluation of Fock exchange +exx_mixing_beta 1 #mixing_beta for outer-loop when exx_separate_loop=1 +exx_lambda 0.3 #used to compensate for divergence points at G=0 in the evaluation of Fock exchange using lcao_in_pw method +exx_real_number 1 #exx calculated in real or complex +exx_pca_threshold 0.0001 #threshold to screen on-site ABFs in exx +exx_c_threshold 0.0001 #threshold to screen C matrix in exx +exx_v_threshold 0.1 #threshold to screen C matrix in exx +exx_dm_threshold 0.0001 #threshold to screen density matrix in exx +exx_schwarz_threshold 0 #threshold to screen exx using Cauchy-Schwartz inequality +exx_cauchy_threshold 1e-07 #threshold to screen exx using Cauchy-Schwartz inequality +exx_c_grad_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_c_grad_r_threshold 0.0001 #threshold to screen nabla C matrix in exx +exx_v_grad_r_threshold 0.1 #threshold to screen nabla V matrix in exx +exx_cauchy_force_threshold 1e-07 #threshold to screen exx force using Cauchy-Schwartz inequality +exx_cauchy_stress_threshold 1e-07 #threshold to screen exx stress using Cauchy-Schwartz inequality +exx_ccp_rmesh_times 1 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +exx_distribute_type htime #exx_distribute_type +exx_opt_orb_lmax 0 #the maximum l of the spherical Bessel functions for opt ABFs +exx_opt_orb_ecut 0 #the cut-off of plane wave expansion for opt ABFs +exx_opt_orb_tolerence 0 #the threshold when solving for the zeros of spherical Bessel functions for opt ABFs +exx_symmetry_realspace 0 #whether to reduce real-space sector in Hexx calculation +rpa_ccp_rmesh_times 10 #how many times larger the radial mesh required for calculating Columb potential is to that of atomic orbitals +out_ri_cv 0 #Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + +#Parameters (16.dft+u) +dft_plus_u 0 #DFT+U correction method +dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) +yukawa_lambda -1 #default:0.0 +yukawa_potential 0 #default: false +uramping -1 #increasing U values during SCF +omc 0 #the mode of occupation matrix control +onsite_radius 0 #radius of the sphere for onsite projection (Bohr) +hubbard_u 0 #Hubbard Coulomb interaction parameter U(ev) +orbital_corr -1 #which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1 + +#Parameters (17.non-collinear spin-constrained DFT) +sc_mag_switch 0 #switch to control spin-constrained DFT +decay_grad_switch 0 #switch to control gradient break condition +sc_thr 1e-06 #Convergence criterion of spin-constrained iteration (RMS) in uB +nsc 100 #Maximal number of spin-constrained iteration +nsc_min 2 #Minimum number of spin-constrained iteration +sc_scf_nmin 2 #Minimum number of outer scf loop before initializing lambda loop +alpha_trial 0.01 #Initial trial step size for lambda in eV/uB^2 +sccut 3 #Maximal step size for lambda in eV/uB +sc_drop_thr 0.001 #Convergence criterion ratio of lambda iteration in Spin-constrained DFT +sc_scf_thr 0.001 #Density error threshold for inner loop of spin-constrained SCF + +#Parameters (18.Quasiatomic Orbital analysis) +qo_switch 0 #switch to control quasiatomic orbital analysis +qo_basis szv #type of QO basis function: hydrogen: hydrogen-like basis, pswfc: read basis from pseudopotential +qo_thr 1e-06 #accuracy for evaluating cutoff radius of QO basis function +qo_strategy all #strategy to generate generate radial orbitals +qo_screening_coeff 0.1 #rescale the shape of radial orbitals + +#Parameters (19.PEXSI) +pexsi_npole 40 #Number of poles in expansion +pexsi_inertia 1 #Whether inertia counting is used at the very beginning of PEXSI process +pexsi_nmax 80 #Maximum number of PEXSI iterations after each inertia counting procedure +pexsi_comm 1 #Whether to construct PSelInv communication pattern +pexsi_storage 1 #Storage space used by the Selected Inversion algorithm for symmetric matrices +pexsi_ordering 0 #Ordering strategy for factorization and selected inversion +pexsi_row_ordering 1 #Row permutation strategy for factorization and selected inversion, 0: NoRowPerm, 1: LargeDiag +pexsi_nproc 1 #Number of processors for parmetis +pexsi_symm 1 #Matrix symmetry +pexsi_trans 0 #Whether to transpose +pexsi_method 1 #pole expansion method, 1: Cauchy Contour Integral, 2: Moussa optimized method +pexsi_nproc_pole 1 #Number of processes used by each pole +pexsi_temp 0.015 #Temperature, in the same unit as H +pexsi_gap 0 #Spectral gap +pexsi_delta_e 20 #An upper bound for the spectral radius of S^{-1} H +pexsi_mu_lower -10 #Initial guess of lower bound for mu +pexsi_mu_upper 10 #Initial guess of upper bound for mu +pexsi_mu 0 #Initial guess for mu (for the solver) +pexsi_mu_thr 0.05 #Stopping criterion in terms of the chemical potential for the inertia counting procedure +pexsi_mu_expand 0.3 #If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion +pexsi_mu_guard 0.2 #Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure +pexsi_elec_thr 0.001 #Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact +pexsi_zero_thr 1e-10 #if the absolute value of matrix element is less than ZERO_Limit, it will be considered as 0 + +#Parameters (20.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the stress +test_skip_ewald 0 #whether to skip ewald +ri_hartree_benchmark none #whether to use the RI approximation for the Hartree term in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style) +aims_nbasis #the number of basis functions for each atom type used in FHI-aims (for benchmark) +rdmft 0 #whether to perform rdmft calculation, default is false +rdmft_power_alpha 0.656 #the alpha parameter of power-functional, g(occ_number) = occ_number^alpha used in exx-type functionals such as muller and power diff --git a/test/data/abacus_relax/OUT.ABACUS/STRU.cif b/test/data/abacus_relax/OUT.ABACUS/STRU.cif new file mode 100644 index 0000000..b2dea52 --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/STRU.cif @@ -0,0 +1,29 @@ +# Generated by ABACUS ModuleIO::CifParser +data_? +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.93765816 +_cell_length_b 7.93765816 +_cell_length_c 7.93765816 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si2 +_cell_volume 500.12340056 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.00000000 0.00000000 0.00000000 1.0 + Si Si1 1 0.28000000 0.00000000 0.00000000 1.0 + diff --git a/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D b/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D new file mode 100644 index 0000000..c3efa5a --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/STRU_ION_D @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1.0000 Si_ONCV_PBE-1.0.upf upf201 + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +15.0000000000 + +LATTICE_VECTORS + 1.0000000000 0.0000000000 0.0000000000 + 0.0000000000 1.0000000000 0.0000000000 + 0.0000000000 0.0000000000 1.0000000000 + +ATOMIC_POSITIONS +Direct + +Si #label +0.0000 #magnetism +2 #number of atoms + 0.0000000000 0.0000000000 0.0000000000 m 0 0 0 + 0.2851413851 0.0000000000 0.0000000000 m 1 0 0 diff --git a/test/data/abacus_relax/OUT.ABACUS/running_relax.log b/test/data/abacus_relax/OUT.ABACUS/running_relax.log new file mode 100644 index 0000000..998bd14 --- /dev/null +++ b/test/data/abacus_relax/OUT.ABACUS/running_relax.log @@ -0,0 +1,1672 @@ + + ABACUS v3.9.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 68735ed (Fri Dec 27 15:05:38 2024 +0800) + + Start Time is Mon Nov 3 10:10:28 2025 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = ./ + orbital_dir = ./ + DRANK = 1 + DSIZE = 32 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 15 + lattice constant (Angstrom) = 7.93766 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 2 + + TOTAL ATOM NUMBER = 2 +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2800000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 3375 + Volume (A^3) = 500.123 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + -0 +1 -0 + +0 -0 +1 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si_ONCV_PBE-1.0.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + AUTOSET number of electrons: = 8 + occupied bands = 4 + NLOCAL = 26 + NBANDS = 16 + NBANDS = 16 + NLOCAL = 26 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 240 + fft grid for charge/potential = [ 75, 75, 75 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 25, 25, 25 ] + nbxx = 625 + nrxx = 16875 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 211657 + number of sticks = 4281 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 134 6616 + 2 134 6616 + 3 134 6616 + 4 134 6616 + 5 134 6616 + 6 134 6616 + 7 134 6616 + 8 134 6616 + 9 134 6616 + 10 134 6616 + 11 134 6616 + 12 134 6616 + 13 134 6616 + 14 134 6616 + 15 133 6611 + 16 133 6611 + 17 133 6611 + 18 133 6611 + 19 133 6611 + 20 133 6611 + 21 134 6616 + 22 134 6614 + 23 134 6614 + 24 134 6614 + 25 134 6614 + 26 134 6614 + 27 133 6611 + 28 134 6614 + 29 134 6614 + 30 134 6614 + 31 134 6614 + 32 134 6614 + --------------- sum ------------------- + 32 4281 211657 + number of |g| = 998 + max |g| = 1366 + min |g| = 18 + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.8 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 8 +----------- Double Check Mixing Parameters End ------------ + DONE : SETUP UNITCELL Time : 0.137969 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.154706 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 60 + fft grid for wave functions = [ 75, 75, 75 ] + number of plane waves = 26529 + number of sticks = 1085 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 33 829 + 2 33 829 + 3 33 829 + 4 34 830 + 5 34 830 + 6 34 830 + 7 34 830 + 8 34 830 + 9 34 830 + 10 34 830 + 11 34 830 + 12 34 828 + 13 34 828 + 14 34 828 + 15 34 828 + 16 34 828 + 17 34 828 + 18 34 828 + 19 34 828 + 20 34 828 + 21 34 828 + 22 34 830 + 23 34 830 + 24 34 830 + 25 34 828 + 26 34 828 + 27 34 828 + 28 34 828 + 29 34 830 + 30 34 830 + 31 34 830 + 32 34 830 + --------------- sum ------------------- + 32 1085 26529 + DONE : INIT PLANEWAVE Time : 0.164214 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + DONE : LOCAL POTENTIAL Time : 0.353004 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 15 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2, -2, -2 ] + max_tau = [ 2.28, 2, 2 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + init_chg = atomic + DONE : INIT SCF Time : 0.440723 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.167641878634 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2832462294 -207.9392326566 + E_Harris -14.7993884038 -201.3560092071 + E_Fermi -0.3356541926 -4.5668095767 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0881742431062 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2881411377 -208.0058313006 + E_Harris -15.2268933213 -207.1725120075 + E_Fermi -0.3026624095 -4.1179333400 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0743629703567 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2910849090 -208.0458833638 + E_Harris -15.2645278138 -207.6845555469 + E_Fermi -0.3011903489 -4.0979049274 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0118142447602 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2920123880 -208.0585023635 + E_Harris -15.2640809136 -207.6784751586 + E_Fermi -0.3001625472 -4.0839209687 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0103189739598 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2920715312 -208.0593070473 + E_Harris -15.2788146010 -207.8789372595 + E_Fermi -0.2983677902 -4.0595020468 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00298955671831 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921224326 -208.0599995975 + E_Harris -15.2854153956 -207.9687456773 + E_Fermi -0.2977463391 -4.0510467708 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00155415121872 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921387391 -208.0602214582 + E_Harris -15.2903467235 -208.0358398351 + E_Fermi -0.2971788740 -4.0433260122 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000300697428591 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921446732 -208.0603021952 + E_Harris -15.2913860137 -208.0499801037 + E_Fermi -0.2970667155 -4.0418000169 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.93130842697e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921457995 -208.0603175198 + E_Harris -15.2920291161 -208.0587299607 + E_Fermi -0.2969962142 -4.0408407971 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.94272295931e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458023 -208.0603175581 + E_Harris -15.2921399827 -208.0602383777 + E_Fermi -0.2969832261 -4.0406640859 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.16591447214e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458055 -208.0603176018 + E_Harris -15.2921405102 -208.0602455547 + E_Fermi -0.2969834365 -4.0406669480 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.76093063118e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458083 -208.0603176395 + E_Harris -15.2921429082 -208.0602781815 + E_Fermi -0.2969831522 -4.0406630803 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.91339269531e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458089 -208.0603176474 + E_Harris -15.2921451927 -208.0603092644 + E_Fermi -0.2969828864 -4.0406594636 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 14-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.89906890648e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458089 -208.0603176485 + E_Harris -15.2921457686 -208.0603171000 + E_Fermi -0.2969828208 -4.0406585714 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 15-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.03355323435e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2921458090 -208.0603176488 + E_KS(sigma->0) -15.2845939406 -207.9575692085 + E_Harris -15.2921458109 -208.0603176748 + E_band -4.0858182240 -55.5904088385 + E_one_elec -15.2605807630 -207.6308531659 + E_Hartree 8.3522612628 113.6383443587 + E_xc -4.2738792505 -58.1491103703 + E_Ewald -4.0948433216 -55.7132015906 + E_entropy(-TS) -0.0151037367 -0.2054968807 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2969828166 -4.0406585141 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06031765 eV + EFERMI = -4.0406585141 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.7430 2.00000 + 2 -7.88155 2.00000 + 3 -4.11185 1.54068 + 4 -4.06874 1.22966 + 5 -4.06874 1.22966 + 6 -1.10793 0.00000 + 7 -1.10793 0.00000 + 8 3.30923 0.00000 + 9 4.73312 0.00000 + 10 5.62847 0.00000 + 11 6.66342 0.00000 + 12 6.66342 0.00000 + 13 8.48121 0.00000 + 14 8.48794 0.00000 + 15 8.51480 0.00000 + 16 8.51480 0.00000 + + correction force for each atom along direction 1 is 4.17158e-10 + correction force for each atom along direction 2 is 6.24206e-16 + correction force for each atom along direction 3 is -2.46203e-15 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.3597109134 0.0000000000 0.0000000000 + Si2 0.3597109134 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.359711 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2822658513 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.28, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 2.47607 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0176135595252 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2922454518 -208.0616733595 + E_Harris -15.3031329947 -208.2098059800 + E_Fermi -0.2946555988 -4.0089950913 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0306880072019 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2923142258 -208.0626090779 + E_Harris -15.2923399525 -208.0629591066 + E_Fermi -0.2950974006 -4.0150061137 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00159363168950 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925105033 -208.0652795702 + E_Harris -15.2939031582 -208.0842276118 + E_Fermi -0.2952777094 -4.0174593400 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000943667947129 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925106699 -208.0652818369 + E_Harris -15.2930971948 -208.0732619165 + E_Fermi -0.2953752140 -4.0187859587 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000639667572169 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108683 -208.0652845352 + E_Harris -15.2928156005 -208.0694306302 + E_Fermi -0.2954038476 -4.0191755389 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000376691807474 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108925 -208.0652848652 + E_Harris -15.2926420486 -208.0670693349 + E_Fermi -0.2954213852 -4.0194141493 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.65843391097e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108634 -208.0652844695 + E_Harris -15.2925357207 -208.0656226702 + E_Fermi -0.2954340821 -4.0195868997 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.22122376027e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108548 -208.0652843517 + E_Harris -15.2925165855 -208.0653623226 + E_Fermi -0.2954357442 -4.0196095146 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.97398542175e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108582 -208.0652843985 + E_Harris -15.2925115516 -208.0652938330 + E_Fermi -0.2954362972 -4.0196170377 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.56991397771e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108587 -208.0652844050 + E_Harris -15.2925111711 -208.0652886553 + E_Fermi -0.2954363299 -4.0196174825 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.13220413227e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108588 -208.0652844071 + E_Harris -15.2925110119 -208.0652864902 + E_Fermi -0.2954363471 -4.0196177163 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.60190994519e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2925108588 -208.0652844066 + E_KS(sigma->0) -15.2850339767 -207.9635562072 + E_Harris -15.2925108868 -208.0652847881 + E_band -4.0752177642 -55.4461821837 + E_one_elec -15.1677111068 -206.3672966704 + E_Hartree 8.3075294299 113.0297365491 + E_xc -4.2684463145 -58.0751914839 + E_Ewald -4.1489291033 -56.4490764026 + E_entropy(-TS) -0.0149537641 -0.2034563989 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2954363619 -4.0196179180 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06528441 eV + EFERMI = -4.0196179180 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6917 2.00000 + 2 -7.89958 2.00000 + 3 -4.09775 1.58330 + 4 -4.04503 1.20835 + 5 -4.04503 1.20835 + 6 -1.13606 0.00000 + 7 -1.13606 0.00000 + 8 3.22908 0.00000 + 9 4.75035 0.00000 + 10 5.63390 0.00000 + 11 6.71850 0.00000 + 12 6.71850 0.00000 + 13 8.48873 0.00000 + 14 8.48873 0.00000 + 15 8.51192 0.00000 + 16 8.51855 0.00000 + + correction force for each atom along direction 1 is -1.80031e-05 + correction force for each atom along direction 2 is -5.91104e-16 + correction force for each atom along direction 3 is 6.44490e-16 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 -0.1948009891 0.0000000000 0.0000000000 + Si2 0.1948009891 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.194801 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2852148242 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.29, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 9.37518 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00387372227648 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926590226 -208.0673002781 + E_Harris -15.2948058995 -208.0965100367 + E_Fermi -0.2932016765 -3.9892134638 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00582128631025 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926636401 -208.0673631024 + E_Harris -15.2931148482 -208.0735021036 + E_Fermi -0.2933151517 -3.9907573734 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000444768628873 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708328 -208.0674609640 + E_Harris -15.2930454576 -208.0725579964 + E_Fermi -0.2933466250 -3.9911855894 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000203329237401 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708588 -208.0674613183 + E_Harris -15.2927722165 -208.0688403610 + E_Fermi -0.2933761874 -3.9915878062 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000128340950941 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708527 -208.0674612355 + E_Harris -15.2927100881 -208.0679950601 + E_Fermi -0.2933821345 -3.9916687204 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.31097204257e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708549 -208.0674612647 + E_Harris -15.2926906151 -208.0677301158 + E_Fermi -0.2933840547 -3.9916948458 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.37788059151e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708502 -208.0674612018 + E_Harris -15.2926734717 -208.0674968687 + E_Fermi -0.2933858783 -3.9917196570 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.07098071371e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708468 -208.0674611545 + E_Harris -15.2926707283 -208.0674595432 + E_Fermi -0.2933860642 -3.9917221865 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.28226657960e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708432 -208.0674611055 + E_Harris -15.2926705989 -208.0674577828 + E_Fermi -0.2933860565 -3.9917220818 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.54880098760e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708433 -208.0674611076 + E_Harris -15.2926708382 -208.0674610375 + E_Fermi -0.2933860168 -3.9917215421 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.45673994404e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926708433 -208.0674611080 + E_KS(sigma->0) -15.2853099219 -207.9673106334 + E_Harris -15.2926708432 -208.0674611055 + E_band -4.0614201946 -55.2584566182 + E_one_elec -15.0493119793 -204.7563938978 + E_Hartree 8.2506706057 112.2561325592 + E_xc -4.2615629865 -57.9815390016 + E_Ewald -4.2177446404 -57.3853598185 + E_entropy(-TS) -0.0147218430 -0.2003009493 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2933860172 -3.9917215470 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06746111 eV + EFERMI = -3.9917215470 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6248 2.00000 + 2 -7.92326 2.00000 + 3 -4.07920 1.63679 + 4 -4.01381 1.18161 + 5 -4.01381 1.18161 + 6 -1.17178 0.00000 + 7 -1.17178 0.00000 + 8 3.12588 0.00000 + 9 4.77579 0.00000 + 10 5.64039 0.00000 + 11 6.79087 0.00000 + 12 6.79087 0.00000 + 13 8.45562 0.00000 + 14 8.45562 0.00000 + 15 8.55162 0.00000 + 16 8.55810 0.00000 + + correction force for each atom along direction 1 is -3.90331e-05 + correction force for each atom along direction 2 is 9.86078e-16 + correction force for each atom along direction 3 is -1.61325e-15 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0049750846 0.0000000000 0.0000000000 + Si2 -0.0049750846 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.00497508 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is not converged yet! +CARTESIAN COORDINATES ( UNIT = 15.000000000000 Bohr ). + atom x y z mag vx vy vz +tauc_Si1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +tauc_Si2 0.2851413851 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 3.64 + search radius (Bohr) = 16.0 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + PeriodicBoundary = 1 + Radius(unit:lat0) = 1.07 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -2.00, -2.00, -2.00 ] + max_tau = [ 2.29, 2.00, 2.00 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 75, 75, 75 ] + big cell numbers in grid = [ 25, 25, 25 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 14, 14, 14 ] + dimension of extened grid = [ 54, 54, 54 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + DONE : INIT SCF Time : 10.3619 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0229370727803 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2922235100 -208.0613748249 + E_Harris -15.2803947512 -207.9004363059 + E_Fermi -0.2943689156 -4.0050945658 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0337484352598 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2924584635 -208.0645715313 + E_Harris -15.2913942965 -208.0500927974 + E_Fermi -0.2936883210 -3.9958346019 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00423509064706 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926654452 -208.0673876629 + E_Harris -15.2907808323 -208.0417461887 + E_Fermi -0.2936425736 -3.9952121759 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000999368499488 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926696353 -208.0674446718 + E_Harris -15.2921451599 -208.0603088172 + E_Fermi -0.2934887489 -3.9931192845 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000510249868125 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926702698 -208.0674533038 + E_Harris -15.2923550275 -208.0631642131 + E_Fermi -0.2934682186 -3.9928399543 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000471313859030 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926707356 -208.0674596419 + E_Harris -15.2925093092 -208.0652633229 + E_Fermi -0.2934537770 -3.9926434665 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000114614336550 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709243 -208.0674622099 + E_Harris -15.2926327925 -208.0669434001 + E_Fermi -0.2934413908 -3.9924749442 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.01205939470e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709798 -208.0674629649 + E_Harris -15.2926637465 -208.0673645504 + E_Fermi -0.2934380539 -3.9924295433 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.99646157444e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709789 -208.0674629523 + E_Harris -15.2926695900 -208.0674440558 + E_Fermi -0.2934376587 -3.9924241662 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.76012500723e-06 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709772 -208.0674629293 + E_Harris -15.2926710107 -208.0674633849 + E_Fermi -0.2934375142 -3.9924222000 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.72714166382e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709769 -208.0674629252 + E_Harris -15.2926707794 -208.0674602378 + E_Fermi -0.2934375466 -3.9924226412 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.70927351192e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -15.2926709768 -208.0674629244 + E_KS(sigma->0) -15.2853069294 -207.9672699183 + E_Harris -15.2926709404 -208.0674624283 + E_band -4.0617631414 -55.2631226498 + E_one_elec -15.0522274212 -204.7960605207 + E_Hartree 8.2520688669 112.2751568782 + E_xc -4.2617321260 -57.9838402627 + E_Ewald -4.2160522016 -57.3623330070 + E_entropy(-TS) -0.0147280950 -0.2003860122 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi -0.2934375266 -3.9924223688 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -208.06746292 eV + EFERMI = -3.9924223688 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (829 pws) + 1 -11.6265 2.00000 + 2 -7.92266 2.00000 + 3 -4.07966 1.63548 + 4 -4.01459 1.18226 + 5 -4.01459 1.18226 + 6 -1.17090 0.00000 + 7 -1.17090 0.00000 + 8 3.12844 0.00000 + 9 4.77511 0.00000 + 10 5.64023 0.00000 + 11 6.78906 0.00000 + 12 6.78906 0.00000 + 13 8.45643 0.00000 + 14 8.45643 0.00000 + 15 8.55064 0.00000 + 16 8.55712 0.00000 + + correction force for each atom along direction 1 is -3.86886e-05 + correction force for each atom along direction 2 is 9.50420e-16 + correction force for each atom along direction 3 is 7.98224e-16 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Si1 0.0001985848 0.0000000000 0.0000000000 + Si2 -0.0001985848 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + + + Largest gradient in force is 0.000198585 eV/A. + Threshold is 0.00100000 eV/A. + + Relaxation is converged! + + + -------------------------------------------- + !FINAL_ETOT_IS -208.0674629243840 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 11.29 17 0.66 100.00 + Driver reading 0.07 1 0.07 0.62 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 11.22 1 11.22 99.37 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.26 1 0.26 2.29 + PW_Basis_Sup setuptransform 0.02 1 0.02 0.15 + PW_Basis_Sup distributeg 0.01 1 0.01 0.05 + mymath heapsort 0.00 3 0.00 0.02 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.03 + PW_Basis_K distributeg 0.00 1 0.00 0.03 + PW_Basis setup_struc_factor 0.00 4 0.00 0.03 + NOrbital_Lm extra_uniform 0.04 5 0.01 0.32 + Mathzone_Add1 SplineD2 0.00 5 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.00 5 0.00 0.02 + Mathzone_Add1 Uni_Deriv_Phi 0.03 5 0.01 0.28 + ppcell_vl init_vloc 0.01 1 0.01 0.10 + Ions opt_ions 10.93 1 10.93 96.75 + ESolver_KS_LCAO runner 10.59 4 2.65 93.77 + ESolver_KS_LCAO before_scf 0.24 4 0.06 2.12 + atom_arrange search 0.00 4 0.00 0.00 + atom_arrange grid_d.init 0.00 4 0.00 0.00 + Grid Construct_Adjacent_expand 0.00 4 0.00 0.00 + Grid Construct_Adjacent_expand_periodic 0.00 8 0.00 0.00 + Grid_Technique init 0.09 4 0.02 0.79 + Grid_BigCell grid_expansion_index 0.03 8 0.00 0.30 + Grid_Driver Find_atom 0.00 80 0.00 0.00 + Record_adj for_2d 0.00 4 0.00 0.00 + LCAO_domain grid_prepare 0.00 4 0.00 0.00 + OverlapNew initialize_SR 0.00 4 0.00 0.00 + EkineticNew initialize_HR 0.00 4 0.00 0.00 + NonlocalNew initialize_HR 0.00 4 0.00 0.00 + Veff initialize_HR 0.00 4 0.00 0.00 + Charge set_rho_core 0.00 4 0.00 0.00 + Charge atomic_rho 0.11 8 0.01 0.98 + PW_Basis_Sup recip2real 0.22 328 0.00 1.96 + PW_Basis_Sup gathers_scatterp 0.12 328 0.00 1.10 + Potential init_pot 0.08 4 0.02 0.72 + Potential update_from_charge 0.83 54 0.02 7.39 + Potential cal_fixed_v 0.01 4 0.00 0.06 + PotLocal cal_fixed_v 0.01 4 0.00 0.06 + Potential cal_v_eff 0.83 54 0.02 7.32 + H_Hartree_pw v_hartree 0.08 54 0.00 0.71 + PW_Basis_Sup real2recip 0.25 382 0.00 2.23 + PW_Basis_Sup gatherp_scatters 0.15 382 0.00 1.30 + PotXC cal_v_eff 0.74 54 0.01 6.57 + XC_Functional v_xc 0.74 54 0.01 6.55 + Potential interpolate_vrs 0.00 54 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 4 0.00 0.02 + HSolverLCAO solve 1.09 50 0.02 9.70 + HamiltLCAO updateHk 0.41 50 0.01 3.64 + OperatorLCAO init 0.41 150 0.00 3.60 + OverlapNew calculate_SR 0.00 4 0.00 0.02 + OverlapNew contributeHk 0.00 4 0.00 0.00 + EkineticNew contributeHR 0.00 50 0.00 0.02 + EkineticNew calculate_HR 0.00 4 0.00 0.02 + NonlocalNew contributeHR 0.00 50 0.00 0.02 + NonlocalNew calculate_HR 0.00 4 0.00 0.02 + Veff contributeHR 0.40 50 0.01 3.58 + Gint_interface cal_gint 0.90 104 0.01 7.96 + Gint_interface cal_gint_vlocal 0.37 50 0.01 3.31 + Gint_Tools cal_psir_ylm 0.33 61400 0.00 2.93 + Gint_Gamma transfer_pvpR 0.03 50 0.00 0.26 + OperatorLCAO contributeHk 0.00 50 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.17 50 0.00 1.47 + OperatorLCAO get_hs_pointers 0.00 54 0.00 0.00 + DiagoElpa elpa_solve 0.13 50 0.00 1.13 + elecstate cal_dm 0.02 54 0.00 0.14 + psiMulPsiMpi pdgemm 0.02 54 0.00 0.14 + DensityMatrix cal_DMR 0.00 53 0.00 0.00 + ElecStateLCAO psiToRho 0.50 50 0.01 4.42 + Gint transfer_DMR 0.02 50 0.00 0.18 + Gint_interface cal_gint_rho 0.46 50 0.01 4.09 + Charge_Mixing get_drho 0.00 50 0.00 0.02 + Charge mix_rho 0.11 46 0.00 0.96 + Charge Broyden_mixing 0.02 46 0.00 0.19 + ESolver_KS_LCAO after_scf 8.35 4 2.09 73.89 + ModuleIO write_rhog 8.29 4 2.07 73.37 + ESolver_KS_LCAO out_deepks_labels 0.00 4 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 7.69 2 3.84 68.08 + ESolver_KS_LCAO cal_force 0.13 4 0.03 1.14 + Force_Stress_LCAO getForceStress 0.13 4 0.03 1.13 + Forces cal_force_loc 0.00 4 0.00 0.04 + Forces cal_force_ew 0.00 4 0.00 0.02 + Forces cal_force_cc 0.00 4 0.00 0.00 + Forces cal_force_scc 0.05 4 0.01 0.42 + Force_LCAO ftable 0.07 4 0.02 0.62 + Force_LCAO allocate 0.00 4 0.00 0.04 + LCAO_domain build_ST_new 0.00 8 0.00 0.04 + Force_LCAO cal_pulay_fs_center2 0.00 8 0.00 0.00 + Gint_interface cal_gint_force 0.06 4 0.02 0.56 + Gint_Tools cal_dpsir_ylm 0.04 2456 0.00 0.33 + NonlocalNew cal_force_stress 0.00 4 0.00 0.02 + Charge_Extra extrapolate_charge 0.04 3 0.01 0.34 + ESolver_KS_LCAO after_all_runners 0.01 1 0.01 0.07 + ModuleIO write_istate_info 0.01 1 0.01 0.07 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 157.6 + GT::ind_bigcell 19.22 + GT::index2ucell 15.03 + GT::index2normal 15.02 + GT::in_this_processor 15.02 + TwoCenterTable: Kinetic 13.93 + TwoCenterTable: Overlap 13.93 + TwoCenterTable: Nonlocal 10.39 + meshball_pos 7.721 + index_ball 5.492 + GT::how_many_atoms 4.264 + GT::bigcell_on_processor 3.754 + SF::strucFac 3.230 + Pot::veff_smooth 3.223 + Pot::veff 3.221 + Pot::veff_fix 3.219 + Chg::rho 3.219 + Chg::rho_save 3.219 + Chg::rho_core 3.219 + meshcell_pos 2.177 + Chg::rhog 1.615 + Chg::rhog_save 1.615 + Chg::rhog_core 1.615 + GT::start_ind 1.111 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Mon Nov 3 10:10:28 2025 + Finish Time : Mon Nov 3 10:10:39 2025 + Total Time : 0 h 0 mins 11 secs diff --git a/test/data/abacus_relax/STRU b/test/data/abacus_relax/STRU new file mode 100644 index 0000000..5db857f --- /dev/null +++ b/test/data/abacus_relax/STRU @@ -0,0 +1,24 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +15 #Lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 #Lattice vector 1 +0.0 1.0 0.0 #Lattice vector 2 +0.0 0.0 1.0 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.28 0.00 0.00 1 0 0 diff --git a/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf b/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..ad493e5 --- /dev/null +++ b/test/data/abacus_relax/Si_ONCV_PBE-1.0.upf @@ -0,0 +1,1226 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 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a/test/data/abacus/OUT.ABACUS/STRU.cif b/test/data/abacus_scf/OUT.ABACUS/STRU.cif similarity index 100% rename from test/data/abacus/OUT.ABACUS/STRU.cif rename to test/data/abacus_scf/OUT.ABACUS/STRU.cif diff --git a/test/data/abacus/OUT.ABACUS/data-HR-sparse_SPIN0.csr b/test/data/abacus_scf/OUT.ABACUS/data-HR-sparse_SPIN0.csr similarity index 100% rename from test/data/abacus/OUT.ABACUS/data-HR-sparse_SPIN0.csr rename to test/data/abacus_scf/OUT.ABACUS/data-HR-sparse_SPIN0.csr diff --git a/test/data/abacus/OUT.ABACUS/data-SR-sparse_SPIN0.csr b/test/data/abacus_scf/OUT.ABACUS/data-SR-sparse_SPIN0.csr similarity index 100% rename from test/data/abacus/OUT.ABACUS/data-SR-sparse_SPIN0.csr rename to test/data/abacus_scf/OUT.ABACUS/data-SR-sparse_SPIN0.csr diff --git a/test/data/abacus/OUT.ABACUS/running_scf.log b/test/data/abacus_scf/OUT.ABACUS/running_scf.log similarity index 100% rename from test/data/abacus/OUT.ABACUS/running_scf.log rename to test/data/abacus_scf/OUT.ABACUS/running_scf.log diff --git a/test/data/abacus/STRU b/test/data/abacus_scf/STRU similarity index 100% rename from test/data/abacus/STRU rename to test/data/abacus_scf/STRU diff --git a/test/data/siesta/siesta_out_simple/Au_cell.DM b/test/data/siesta/siesta_out_simple/Au_cell.DM new file mode 100644 index 0000000..d75329e Binary files /dev/null and b/test/data/siesta/siesta_out_simple/Au_cell.DM differ diff --git a/test/data/siesta/siesta_out_simple/Au_cell.ORB_INDX b/test/data/siesta/siesta_out_simple/Au_cell.ORB_INDX new file mode 100644 index 0000000..1a07d38 --- /dev/null +++ b/test/data/siesta/siesta_out_simple/Au_cell.ORB_INDX @@ -0,0 +1,7522 @@ + 60 7500 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Au 1 6 0 0 1 F s 6.557 0 0 0 1 + 2 1 1 Au 2 6 0 0 2 F s 4.181 0 0 0 2 + 3 1 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 3 + 4 1 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 4 + 5 1 1 Au 5 6 1 1 1 F px 6.893 0 0 0 5 + 6 1 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 6 + 7 1 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 7 + 8 1 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 8 + 9 1 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 9 + 10 1 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 10 + 11 1 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 11 + 12 1 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 12 + 13 1 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 13 + 14 1 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 14 + 15 1 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 15 + 16 2 1 Au 1 6 0 0 1 F s 6.557 0 0 0 16 + 17 2 1 Au 2 6 0 0 2 F s 4.181 0 0 0 17 + 18 2 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 18 + 19 2 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 19 + 20 2 1 Au 5 6 1 1 1 F px 6.893 0 0 0 20 + 21 2 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 21 + 22 2 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 22 + 23 2 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 23 + 24 2 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 24 + 25 2 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 25 + 26 2 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 26 + 27 2 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 27 + 28 2 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 28 + 29 2 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 29 + 30 2 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 30 + 31 3 1 Au 1 6 0 0 1 F s 6.557 0 0 0 31 + 32 3 1 Au 2 6 0 0 2 F s 4.181 0 0 0 32 + 33 3 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 33 + 34 3 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 34 + 35 3 1 Au 5 6 1 1 1 F px 6.893 0 0 0 35 + 36 3 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 36 + 37 3 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 37 + 38 3 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 38 + 39 3 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 39 + 40 3 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 40 + 41 3 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 41 + 42 3 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 42 + 43 3 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 43 + 44 3 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 44 + 45 3 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 45 + 46 4 1 Au 1 6 0 0 1 F s 6.557 0 0 0 46 + 47 4 1 Au 2 6 0 0 2 F s 4.181 0 0 0 47 + 48 4 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 48 + 49 4 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 49 + 50 4 1 Au 5 6 1 1 1 F px 6.893 0 0 0 50 + 51 4 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 51 + 52 4 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 52 + 53 4 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 53 + 54 4 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 54 + 55 4 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 55 + 56 4 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 56 + 57 4 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 57 + 58 4 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 58 + 59 4 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 59 + 60 4 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 60 + 61 5 1 Au 1 6 0 0 1 F s 6.557 1 0 0 1 + 62 5 1 Au 2 6 0 0 2 F s 4.181 1 0 0 2 + 63 5 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 3 + 64 5 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 4 + 65 5 1 Au 5 6 1 1 1 F px 6.893 1 0 0 5 + 66 5 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 6 + 67 5 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 7 + 68 5 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 8 + 69 5 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 9 + 70 5 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 10 + 71 5 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 11 + 72 5 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 12 + 73 5 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 13 + 74 5 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 14 + 75 5 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 15 + 76 6 1 Au 1 6 0 0 1 F s 6.557 1 0 0 16 + 77 6 1 Au 2 6 0 0 2 F s 4.181 1 0 0 17 + 78 6 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 18 + 79 6 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 19 + 80 6 1 Au 5 6 1 1 1 F px 6.893 1 0 0 20 + 81 6 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 21 + 82 6 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 22 + 83 6 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 23 + 84 6 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 24 + 85 6 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 25 + 86 6 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 26 + 87 6 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 27 + 88 6 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 28 + 89 6 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 29 + 90 6 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 30 + 91 7 1 Au 1 6 0 0 1 F s 6.557 1 0 0 31 + 92 7 1 Au 2 6 0 0 2 F s 4.181 1 0 0 32 + 93 7 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 33 + 94 7 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 34 + 95 7 1 Au 5 6 1 1 1 F px 6.893 1 0 0 35 + 96 7 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 36 + 97 7 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 37 + 98 7 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 38 + 99 7 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 39 + 100 7 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 40 + 101 7 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 41 + 102 7 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 42 + 103 7 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 43 + 104 7 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 44 + 105 7 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 45 + 106 8 1 Au 1 6 0 0 1 F s 6.557 1 0 0 46 + 107 8 1 Au 2 6 0 0 2 F s 4.181 1 0 0 47 + 108 8 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 48 + 109 8 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 49 + 110 8 1 Au 5 6 1 1 1 F px 6.893 1 0 0 50 + 111 8 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 51 + 112 8 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 52 + 113 8 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 53 + 114 8 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 54 + 115 8 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 55 + 116 8 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 56 + 117 8 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 57 + 118 8 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 58 + 119 8 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 59 + 120 8 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 60 + 121 9 1 Au 1 6 0 0 1 F s 6.557 2 0 0 1 + 122 9 1 Au 2 6 0 0 2 F s 4.181 2 0 0 2 + 123 9 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 3 + 124 9 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 4 + 125 9 1 Au 5 6 1 1 1 F px 6.893 2 0 0 5 + 126 9 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 6 + 127 9 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 7 + 128 9 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 8 + 129 9 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 9 + 130 9 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 10 + 131 9 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 11 + 132 9 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 12 + 133 9 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 13 + 134 9 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 14 + 135 9 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 15 + 136 10 1 Au 1 6 0 0 1 F s 6.557 2 0 0 16 + 137 10 1 Au 2 6 0 0 2 F s 4.181 2 0 0 17 + 138 10 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 18 + 139 10 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 19 + 140 10 1 Au 5 6 1 1 1 F px 6.893 2 0 0 20 + 141 10 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 21 + 142 10 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 22 + 143 10 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 23 + 144 10 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 24 + 145 10 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 25 + 146 10 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 26 + 147 10 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 27 + 148 10 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 28 + 149 10 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 29 + 150 10 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 30 + 151 11 1 Au 1 6 0 0 1 F s 6.557 2 0 0 31 + 152 11 1 Au 2 6 0 0 2 F s 4.181 2 0 0 32 + 153 11 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 33 + 154 11 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 34 + 155 11 1 Au 5 6 1 1 1 F px 6.893 2 0 0 35 + 156 11 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 36 + 157 11 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 37 + 158 11 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 38 + 159 11 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 39 + 160 11 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 40 + 161 11 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 41 + 162 11 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 42 + 163 11 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 43 + 164 11 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 44 + 165 11 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 45 + 166 12 1 Au 1 6 0 0 1 F s 6.557 2 0 0 46 + 167 12 1 Au 2 6 0 0 2 F s 4.181 2 0 0 47 + 168 12 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 48 + 169 12 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 49 + 170 12 1 Au 5 6 1 1 1 F px 6.893 2 0 0 50 + 171 12 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 51 + 172 12 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 52 + 173 12 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 53 + 174 12 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 54 + 175 12 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 55 + 176 12 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 56 + 177 12 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 57 + 178 12 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 58 + 179 12 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 59 + 180 12 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 60 + 181 13 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 1 + 182 13 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 2 + 183 13 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 3 + 184 13 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 4 + 185 13 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 5 + 186 13 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 6 + 187 13 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 7 + 188 13 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 8 + 189 13 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 9 + 190 13 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 10 + 191 13 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 11 + 192 13 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 12 + 193 13 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 13 + 194 13 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 14 + 195 13 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 15 + 196 14 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 16 + 197 14 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 17 + 198 14 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 18 + 199 14 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 19 + 200 14 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 20 + 201 14 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 21 + 202 14 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 22 + 203 14 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 23 + 204 14 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 24 + 205 14 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 25 + 206 14 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 26 + 207 14 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 27 + 208 14 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 28 + 209 14 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 29 + 210 14 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 30 + 211 15 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 31 + 212 15 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 32 + 213 15 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 33 + 214 15 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 34 + 215 15 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 35 + 216 15 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 36 + 217 15 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 37 + 218 15 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 38 + 219 15 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 39 + 220 15 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 40 + 221 15 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 41 + 222 15 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 42 + 223 15 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 43 + 224 15 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 44 + 225 15 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 45 + 226 16 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 46 + 227 16 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 47 + 228 16 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 48 + 229 16 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 49 + 230 16 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 50 + 231 16 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 51 + 232 16 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 52 + 233 16 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 53 + 234 16 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 54 + 235 16 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 55 + 236 16 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 56 + 237 16 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 57 + 238 16 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 58 + 239 16 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 59 + 240 16 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 60 + 241 17 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 1 + 242 17 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 2 + 243 17 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 3 + 244 17 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 4 + 245 17 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 5 + 246 17 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 6 + 247 17 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 7 + 248 17 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 8 + 249 17 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 9 + 250 17 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 10 + 251 17 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 11 + 252 17 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 12 + 253 17 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 13 + 254 17 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 14 + 255 17 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 15 + 256 18 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 16 + 257 18 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 17 + 258 18 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 18 + 259 18 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 19 + 260 18 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 20 + 261 18 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 21 + 262 18 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 22 + 263 18 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 23 + 264 18 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 24 + 265 18 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 25 + 266 18 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 26 + 267 18 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 27 + 268 18 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 28 + 269 18 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 29 + 270 18 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 30 + 271 19 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 31 + 272 19 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 32 + 273 19 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 33 + 274 19 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 34 + 275 19 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 35 + 276 19 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 36 + 277 19 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 37 + 278 19 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 38 + 279 19 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 39 + 280 19 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 40 + 281 19 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 41 + 282 19 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 42 + 283 19 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 43 + 284 19 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 44 + 285 19 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 45 + 286 20 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 46 + 287 20 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 47 + 288 20 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 48 + 289 20 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 49 + 290 20 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 50 + 291 20 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 51 + 292 20 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 52 + 293 20 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 53 + 294 20 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 54 + 295 20 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 55 + 296 20 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 56 + 297 20 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 57 + 298 20 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 58 + 299 20 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 59 + 300 20 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 60 + 301 21 1 Au 1 6 0 0 1 F s 6.557 0 1 0 1 + 302 21 1 Au 2 6 0 0 2 F s 4.181 0 1 0 2 + 303 21 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 3 + 304 21 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 4 + 305 21 1 Au 5 6 1 1 1 F px 6.893 0 1 0 5 + 306 21 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 6 + 307 21 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 7 + 308 21 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 8 + 309 21 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 9 + 310 21 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 10 + 311 21 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 11 + 312 21 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 12 + 313 21 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 13 + 314 21 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 14 + 315 21 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 15 + 316 22 1 Au 1 6 0 0 1 F s 6.557 0 1 0 16 + 317 22 1 Au 2 6 0 0 2 F s 4.181 0 1 0 17 + 318 22 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 18 + 319 22 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 19 + 320 22 1 Au 5 6 1 1 1 F px 6.893 0 1 0 20 + 321 22 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 21 + 322 22 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 22 + 323 22 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 23 + 324 22 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 24 + 325 22 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 25 + 326 22 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 26 + 327 22 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 27 + 328 22 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 28 + 329 22 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 29 + 330 22 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 30 + 331 23 1 Au 1 6 0 0 1 F s 6.557 0 1 0 31 + 332 23 1 Au 2 6 0 0 2 F s 4.181 0 1 0 32 + 333 23 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 33 + 334 23 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 34 + 335 23 1 Au 5 6 1 1 1 F px 6.893 0 1 0 35 + 336 23 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 36 + 337 23 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 37 + 338 23 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 38 + 339 23 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 39 + 340 23 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 40 + 341 23 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 41 + 342 23 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 42 + 343 23 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 43 + 344 23 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 44 + 345 23 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 45 + 346 24 1 Au 1 6 0 0 1 F s 6.557 0 1 0 46 + 347 24 1 Au 2 6 0 0 2 F s 4.181 0 1 0 47 + 348 24 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 48 + 349 24 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 49 + 350 24 1 Au 5 6 1 1 1 F px 6.893 0 1 0 50 + 351 24 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 51 + 352 24 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 52 + 353 24 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 53 + 354 24 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 54 + 355 24 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 55 + 356 24 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 56 + 357 24 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 57 + 358 24 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 58 + 359 24 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 59 + 360 24 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 60 + 361 25 1 Au 1 6 0 0 1 F s 6.557 1 1 0 1 + 362 25 1 Au 2 6 0 0 2 F s 4.181 1 1 0 2 + 363 25 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 3 + 364 25 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 4 + 365 25 1 Au 5 6 1 1 1 F px 6.893 1 1 0 5 + 366 25 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 6 + 367 25 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 7 + 368 25 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 8 + 369 25 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 9 + 370 25 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 10 + 371 25 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 11 + 372 25 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 12 + 373 25 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 13 + 374 25 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 14 + 375 25 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 15 + 376 26 1 Au 1 6 0 0 1 F s 6.557 1 1 0 16 + 377 26 1 Au 2 6 0 0 2 F s 4.181 1 1 0 17 + 378 26 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 18 + 379 26 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 19 + 380 26 1 Au 5 6 1 1 1 F px 6.893 1 1 0 20 + 381 26 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 21 + 382 26 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 22 + 383 26 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 23 + 384 26 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 24 + 385 26 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 25 + 386 26 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 26 + 387 26 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 27 + 388 26 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 28 + 389 26 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 29 + 390 26 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 30 + 391 27 1 Au 1 6 0 0 1 F s 6.557 1 1 0 31 + 392 27 1 Au 2 6 0 0 2 F s 4.181 1 1 0 32 + 393 27 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 33 + 394 27 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 34 + 395 27 1 Au 5 6 1 1 1 F px 6.893 1 1 0 35 + 396 27 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 36 + 397 27 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 37 + 398 27 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 38 + 399 27 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 39 + 400 27 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 40 + 401 27 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 41 + 402 27 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 42 + 403 27 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 43 + 404 27 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 44 + 405 27 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 45 + 406 28 1 Au 1 6 0 0 1 F s 6.557 1 1 0 46 + 407 28 1 Au 2 6 0 0 2 F s 4.181 1 1 0 47 + 408 28 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 48 + 409 28 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 49 + 410 28 1 Au 5 6 1 1 1 F px 6.893 1 1 0 50 + 411 28 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 51 + 412 28 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 52 + 413 28 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 53 + 414 28 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 54 + 415 28 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 55 + 416 28 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 56 + 417 28 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 57 + 418 28 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 58 + 419 28 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 59 + 420 28 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 60 + 421 29 1 Au 1 6 0 0 1 F s 6.557 2 1 0 1 + 422 29 1 Au 2 6 0 0 2 F s 4.181 2 1 0 2 + 423 29 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 3 + 424 29 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 4 + 425 29 1 Au 5 6 1 1 1 F px 6.893 2 1 0 5 + 426 29 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 6 + 427 29 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 7 + 428 29 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 8 + 429 29 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 9 + 430 29 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 10 + 431 29 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 11 + 432 29 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 12 + 433 29 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 13 + 434 29 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 14 + 435 29 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 15 + 436 30 1 Au 1 6 0 0 1 F s 6.557 2 1 0 16 + 437 30 1 Au 2 6 0 0 2 F s 4.181 2 1 0 17 + 438 30 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 18 + 439 30 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 19 + 440 30 1 Au 5 6 1 1 1 F px 6.893 2 1 0 20 + 441 30 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 21 + 442 30 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 22 + 443 30 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 23 + 444 30 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 24 + 445 30 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 25 + 446 30 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 26 + 447 30 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 27 + 448 30 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 28 + 449 30 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 29 + 450 30 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 30 + 451 31 1 Au 1 6 0 0 1 F s 6.557 2 1 0 31 + 452 31 1 Au 2 6 0 0 2 F s 4.181 2 1 0 32 + 453 31 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 33 + 454 31 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 34 + 455 31 1 Au 5 6 1 1 1 F px 6.893 2 1 0 35 + 456 31 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 36 + 457 31 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 37 + 458 31 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 38 + 459 31 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 39 + 460 31 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 40 + 461 31 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 41 + 462 31 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 42 + 463 31 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 43 + 464 31 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 44 + 465 31 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 45 + 466 32 1 Au 1 6 0 0 1 F s 6.557 2 1 0 46 + 467 32 1 Au 2 6 0 0 2 F s 4.181 2 1 0 47 + 468 32 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 48 + 469 32 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 49 + 470 32 1 Au 5 6 1 1 1 F px 6.893 2 1 0 50 + 471 32 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 51 + 472 32 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 52 + 473 32 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 53 + 474 32 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 54 + 475 32 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 55 + 476 32 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 56 + 477 32 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 57 + 478 32 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 58 + 479 32 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 59 + 480 32 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 60 + 481 33 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 1 + 482 33 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 2 + 483 33 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 3 + 484 33 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 4 + 485 33 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 5 + 486 33 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 6 + 487 33 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 7 + 488 33 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 8 + 489 33 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 9 + 490 33 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 10 + 491 33 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 11 + 492 33 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 12 + 493 33 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 13 + 494 33 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 14 + 495 33 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 15 + 496 34 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 16 + 497 34 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 17 + 498 34 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 18 + 499 34 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 19 + 500 34 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 20 + 501 34 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 21 + 502 34 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 22 + 503 34 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 23 + 504 34 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 24 + 505 34 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 25 + 506 34 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 26 + 507 34 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 27 + 508 34 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 28 + 509 34 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 29 + 510 34 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 30 + 511 35 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 31 + 512 35 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 32 + 513 35 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 33 + 514 35 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 34 + 515 35 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 35 + 516 35 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 36 + 517 35 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 37 + 518 35 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 38 + 519 35 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 39 + 520 35 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 40 + 521 35 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 41 + 522 35 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 42 + 523 35 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 43 + 524 35 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 44 + 525 35 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 45 + 526 36 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 46 + 527 36 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 47 + 528 36 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 48 + 529 36 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 49 + 530 36 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 50 + 531 36 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 51 + 532 36 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 52 + 533 36 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 53 + 534 36 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 54 + 535 36 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 55 + 536 36 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 56 + 537 36 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 57 + 538 36 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 58 + 539 36 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 59 + 540 36 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 60 + 541 37 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 1 + 542 37 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 2 + 543 37 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 3 + 544 37 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 4 + 545 37 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 5 + 546 37 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 6 + 547 37 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 7 + 548 37 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 8 + 549 37 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 9 + 550 37 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 10 + 551 37 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 11 + 552 37 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 12 + 553 37 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 13 + 554 37 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 14 + 555 37 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 15 + 556 38 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 16 + 557 38 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 17 + 558 38 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 18 + 559 38 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 19 + 560 38 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 20 + 561 38 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 21 + 562 38 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 22 + 563 38 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 23 + 564 38 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 24 + 565 38 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 25 + 566 38 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 26 + 567 38 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 27 + 568 38 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 28 + 569 38 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 29 + 570 38 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 30 + 571 39 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 31 + 572 39 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 32 + 573 39 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 33 + 574 39 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 34 + 575 39 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 35 + 576 39 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 36 + 577 39 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 37 + 578 39 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 38 + 579 39 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 39 + 580 39 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 40 + 581 39 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 41 + 582 39 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 42 + 583 39 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 43 + 584 39 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 44 + 585 39 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 45 + 586 40 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 46 + 587 40 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 47 + 588 40 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 48 + 589 40 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 49 + 590 40 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 50 + 591 40 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 51 + 592 40 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 52 + 593 40 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 53 + 594 40 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 54 + 595 40 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 55 + 596 40 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 56 + 597 40 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 57 + 598 40 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 58 + 599 40 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 59 + 600 40 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 60 + 601 41 1 Au 1 6 0 0 1 F s 6.557 0 2 0 1 + 602 41 1 Au 2 6 0 0 2 F s 4.181 0 2 0 2 + 603 41 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 3 + 604 41 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 4 + 605 41 1 Au 5 6 1 1 1 F px 6.893 0 2 0 5 + 606 41 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 6 + 607 41 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 7 + 608 41 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 8 + 609 41 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 9 + 610 41 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 10 + 611 41 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 11 + 612 41 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 12 + 613 41 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 13 + 614 41 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 14 + 615 41 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 15 + 616 42 1 Au 1 6 0 0 1 F s 6.557 0 2 0 16 + 617 42 1 Au 2 6 0 0 2 F s 4.181 0 2 0 17 + 618 42 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 18 + 619 42 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 19 + 620 42 1 Au 5 6 1 1 1 F px 6.893 0 2 0 20 + 621 42 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 21 + 622 42 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 22 + 623 42 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 23 + 624 42 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 24 + 625 42 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 25 + 626 42 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 26 + 627 42 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 27 + 628 42 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 28 + 629 42 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 29 + 630 42 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 30 + 631 43 1 Au 1 6 0 0 1 F s 6.557 0 2 0 31 + 632 43 1 Au 2 6 0 0 2 F s 4.181 0 2 0 32 + 633 43 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 33 + 634 43 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 34 + 635 43 1 Au 5 6 1 1 1 F px 6.893 0 2 0 35 + 636 43 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 36 + 637 43 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 37 + 638 43 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 38 + 639 43 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 39 + 640 43 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 40 + 641 43 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 41 + 642 43 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 42 + 643 43 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 43 + 644 43 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 44 + 645 43 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 45 + 646 44 1 Au 1 6 0 0 1 F s 6.557 0 2 0 46 + 647 44 1 Au 2 6 0 0 2 F s 4.181 0 2 0 47 + 648 44 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 48 + 649 44 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 49 + 650 44 1 Au 5 6 1 1 1 F px 6.893 0 2 0 50 + 651 44 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 51 + 652 44 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 52 + 653 44 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 53 + 654 44 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 54 + 655 44 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 55 + 656 44 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 56 + 657 44 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 57 + 658 44 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 58 + 659 44 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 59 + 660 44 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 60 + 661 45 1 Au 1 6 0 0 1 F s 6.557 1 2 0 1 + 662 45 1 Au 2 6 0 0 2 F s 4.181 1 2 0 2 + 663 45 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 3 + 664 45 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 4 + 665 45 1 Au 5 6 1 1 1 F px 6.893 1 2 0 5 + 666 45 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 6 + 667 45 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 7 + 668 45 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 8 + 669 45 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 9 + 670 45 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 10 + 671 45 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 11 + 672 45 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 12 + 673 45 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 13 + 674 45 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 14 + 675 45 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 15 + 676 46 1 Au 1 6 0 0 1 F s 6.557 1 2 0 16 + 677 46 1 Au 2 6 0 0 2 F s 4.181 1 2 0 17 + 678 46 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 18 + 679 46 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 19 + 680 46 1 Au 5 6 1 1 1 F px 6.893 1 2 0 20 + 681 46 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 21 + 682 46 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 22 + 683 46 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 23 + 684 46 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 24 + 685 46 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 25 + 686 46 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 26 + 687 46 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 27 + 688 46 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 28 + 689 46 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 29 + 690 46 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 30 + 691 47 1 Au 1 6 0 0 1 F s 6.557 1 2 0 31 + 692 47 1 Au 2 6 0 0 2 F s 4.181 1 2 0 32 + 693 47 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 33 + 694 47 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 34 + 695 47 1 Au 5 6 1 1 1 F px 6.893 1 2 0 35 + 696 47 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 36 + 697 47 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 37 + 698 47 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 38 + 699 47 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 39 + 700 47 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 40 + 701 47 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 41 + 702 47 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 42 + 703 47 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 43 + 704 47 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 44 + 705 47 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 45 + 706 48 1 Au 1 6 0 0 1 F s 6.557 1 2 0 46 + 707 48 1 Au 2 6 0 0 2 F s 4.181 1 2 0 47 + 708 48 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 48 + 709 48 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 49 + 710 48 1 Au 5 6 1 1 1 F px 6.893 1 2 0 50 + 711 48 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 51 + 712 48 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 52 + 713 48 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 53 + 714 48 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 54 + 715 48 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 55 + 716 48 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 56 + 717 48 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 57 + 718 48 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 58 + 719 48 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 59 + 720 48 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 60 + 721 49 1 Au 1 6 0 0 1 F s 6.557 2 2 0 1 + 722 49 1 Au 2 6 0 0 2 F s 4.181 2 2 0 2 + 723 49 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 3 + 724 49 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 4 + 725 49 1 Au 5 6 1 1 1 F px 6.893 2 2 0 5 + 726 49 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 6 + 727 49 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 7 + 728 49 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 8 + 729 49 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 9 + 730 49 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 10 + 731 49 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 11 + 732 49 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 12 + 733 49 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 13 + 734 49 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 14 + 735 49 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 15 + 736 50 1 Au 1 6 0 0 1 F s 6.557 2 2 0 16 + 737 50 1 Au 2 6 0 0 2 F s 4.181 2 2 0 17 + 738 50 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 18 + 739 50 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 19 + 740 50 1 Au 5 6 1 1 1 F px 6.893 2 2 0 20 + 741 50 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 21 + 742 50 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 22 + 743 50 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 23 + 744 50 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 24 + 745 50 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 25 + 746 50 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 26 + 747 50 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 27 + 748 50 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 28 + 749 50 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 29 + 750 50 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 30 + 751 51 1 Au 1 6 0 0 1 F s 6.557 2 2 0 31 + 752 51 1 Au 2 6 0 0 2 F s 4.181 2 2 0 32 + 753 51 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 33 + 754 51 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 34 + 755 51 1 Au 5 6 1 1 1 F px 6.893 2 2 0 35 + 756 51 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 36 + 757 51 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 37 + 758 51 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 38 + 759 51 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 39 + 760 51 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 40 + 761 51 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 41 + 762 51 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 42 + 763 51 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 43 + 764 51 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 44 + 765 51 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 45 + 766 52 1 Au 1 6 0 0 1 F s 6.557 2 2 0 46 + 767 52 1 Au 2 6 0 0 2 F s 4.181 2 2 0 47 + 768 52 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 48 + 769 52 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 49 + 770 52 1 Au 5 6 1 1 1 F px 6.893 2 2 0 50 + 771 52 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 51 + 772 52 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 52 + 773 52 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 53 + 774 52 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 54 + 775 52 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 55 + 776 52 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 56 + 777 52 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 57 + 778 52 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 58 + 779 52 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 59 + 780 52 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 60 + 781 53 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 1 + 782 53 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 2 + 783 53 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 3 + 784 53 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 4 + 785 53 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 5 + 786 53 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 6 + 787 53 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 7 + 788 53 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 8 + 789 53 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 9 + 790 53 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 10 + 791 53 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 11 + 792 53 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 12 + 793 53 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 13 + 794 53 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 14 + 795 53 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 15 + 796 54 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 16 + 797 54 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 17 + 798 54 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 18 + 799 54 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 19 + 800 54 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 20 + 801 54 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 21 + 802 54 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 22 + 803 54 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 23 + 804 54 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 24 + 805 54 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 25 + 806 54 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 26 + 807 54 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 27 + 808 54 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 28 + 809 54 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 29 + 810 54 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 30 + 811 55 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 31 + 812 55 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 32 + 813 55 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 33 + 814 55 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 34 + 815 55 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 35 + 816 55 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 36 + 817 55 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 37 + 818 55 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 38 + 819 55 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 39 + 820 55 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 40 + 821 55 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 41 + 822 55 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 42 + 823 55 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 43 + 824 55 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 44 + 825 55 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 45 + 826 56 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 46 + 827 56 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 47 + 828 56 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 48 + 829 56 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 49 + 830 56 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 50 + 831 56 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 51 + 832 56 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 52 + 833 56 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 53 + 834 56 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 54 + 835 56 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 55 + 836 56 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 56 + 837 56 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 57 + 838 56 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 58 + 839 56 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 59 + 840 56 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 60 + 841 57 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 1 + 842 57 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 2 + 843 57 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 3 + 844 57 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 4 + 845 57 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 5 + 846 57 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 6 + 847 57 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 7 + 848 57 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 8 + 849 57 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 9 + 850 57 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 10 + 851 57 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 11 + 852 57 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 12 + 853 57 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 13 + 854 57 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 14 + 855 57 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 15 + 856 58 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 16 + 857 58 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 17 + 858 58 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 18 + 859 58 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 19 + 860 58 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 20 + 861 58 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 21 + 862 58 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 22 + 863 58 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 23 + 864 58 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 24 + 865 58 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 25 + 866 58 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 26 + 867 58 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 27 + 868 58 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 28 + 869 58 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 29 + 870 58 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 30 + 871 59 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 31 + 872 59 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 32 + 873 59 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 33 + 874 59 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 34 + 875 59 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 35 + 876 59 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 36 + 877 59 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 37 + 878 59 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 38 + 879 59 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 39 + 880 59 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 40 + 881 59 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 41 + 882 59 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 42 + 883 59 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 43 + 884 59 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 44 + 885 59 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 45 + 886 60 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 46 + 887 60 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 47 + 888 60 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 48 + 889 60 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 49 + 890 60 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 50 + 891 60 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 51 + 892 60 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 52 + 893 60 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 53 + 894 60 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 54 + 895 60 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 55 + 896 60 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 56 + 897 60 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 57 + 898 60 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 58 + 899 60 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 59 + 900 60 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 60 + 901 61 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 1 + 902 61 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 2 + 903 61 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 3 + 904 61 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 4 + 905 61 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 5 + 906 61 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 6 + 907 61 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 7 + 908 61 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 8 + 909 61 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 9 + 910 61 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 10 + 911 61 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 11 + 912 61 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 12 + 913 61 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 13 + 914 61 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 14 + 915 61 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 15 + 916 62 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 16 + 917 62 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 17 + 918 62 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 18 + 919 62 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 19 + 920 62 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 20 + 921 62 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 21 + 922 62 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 22 + 923 62 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 23 + 924 62 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 24 + 925 62 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 25 + 926 62 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 26 + 927 62 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 27 + 928 62 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 28 + 929 62 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 29 + 930 62 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 30 + 931 63 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 31 + 932 63 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 32 + 933 63 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 33 + 934 63 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 34 + 935 63 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 35 + 936 63 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 36 + 937 63 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 37 + 938 63 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 38 + 939 63 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 39 + 940 63 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 40 + 941 63 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 41 + 942 63 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 42 + 943 63 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 43 + 944 63 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 44 + 945 63 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 45 + 946 64 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 46 + 947 64 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 47 + 948 64 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 48 + 949 64 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 49 + 950 64 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 50 + 951 64 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 51 + 952 64 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 52 + 953 64 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 53 + 954 64 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 54 + 955 64 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 55 + 956 64 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 56 + 957 64 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 57 + 958 64 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 58 + 959 64 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 59 + 960 64 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 60 + 961 65 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 1 + 962 65 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 2 + 963 65 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 3 + 964 65 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 4 + 965 65 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 5 + 966 65 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 6 + 967 65 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 7 + 968 65 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 8 + 969 65 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 9 + 970 65 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 10 + 971 65 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 11 + 972 65 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 12 + 973 65 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 13 + 974 65 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 14 + 975 65 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 15 + 976 66 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 16 + 977 66 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 17 + 978 66 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 18 + 979 66 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 19 + 980 66 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 20 + 981 66 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 21 + 982 66 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 22 + 983 66 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 23 + 984 66 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 24 + 985 66 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 25 + 986 66 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 26 + 987 66 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 27 + 988 66 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 28 + 989 66 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 29 + 990 66 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 30 + 991 67 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 31 + 992 67 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 32 + 993 67 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 33 + 994 67 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 34 + 995 67 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 35 + 996 67 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 36 + 997 67 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 37 + 998 67 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 38 + 999 67 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 39 + 1000 67 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 40 + 1001 67 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 41 + 1002 67 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 42 + 1003 67 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 43 + 1004 67 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 44 + 1005 67 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 45 + 1006 68 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 46 + 1007 68 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 47 + 1008 68 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 48 + 1009 68 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 49 + 1010 68 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 50 + 1011 68 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 51 + 1012 68 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 52 + 1013 68 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 53 + 1014 68 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 54 + 1015 68 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 55 + 1016 68 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 56 + 1017 68 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 57 + 1018 68 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 58 + 1019 68 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 59 + 1020 68 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 60 + 1021 69 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 1 + 1022 69 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 2 + 1023 69 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 3 + 1024 69 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 4 + 1025 69 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 5 + 1026 69 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 6 + 1027 69 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 7 + 1028 69 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 8 + 1029 69 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 9 + 1030 69 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 10 + 1031 69 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 11 + 1032 69 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 12 + 1033 69 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 13 + 1034 69 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 14 + 1035 69 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 15 + 1036 70 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 16 + 1037 70 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 17 + 1038 70 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 18 + 1039 70 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 19 + 1040 70 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 20 + 1041 70 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 21 + 1042 70 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 22 + 1043 70 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 23 + 1044 70 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 24 + 1045 70 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 25 + 1046 70 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 26 + 1047 70 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 27 + 1048 70 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 28 + 1049 70 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 29 + 1050 70 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 30 + 1051 71 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 31 + 1052 71 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 32 + 1053 71 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 33 + 1054 71 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 34 + 1055 71 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 35 + 1056 71 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 36 + 1057 71 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 37 + 1058 71 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 38 + 1059 71 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 39 + 1060 71 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 40 + 1061 71 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 41 + 1062 71 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 42 + 1063 71 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 43 + 1064 71 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 44 + 1065 71 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 45 + 1066 72 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 46 + 1067 72 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 47 + 1068 72 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 48 + 1069 72 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 49 + 1070 72 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 50 + 1071 72 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 51 + 1072 72 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 52 + 1073 72 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 53 + 1074 72 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 54 + 1075 72 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 55 + 1076 72 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 56 + 1077 72 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 57 + 1078 72 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 58 + 1079 72 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 59 + 1080 72 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 60 + 1081 73 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 1 + 1082 73 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 2 + 1083 73 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 3 + 1084 73 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 4 + 1085 73 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 5 + 1086 73 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 6 + 1087 73 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 7 + 1088 73 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 8 + 1089 73 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 9 + 1090 73 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 10 + 1091 73 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 11 + 1092 73 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 12 + 1093 73 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 13 + 1094 73 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 14 + 1095 73 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 15 + 1096 74 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 16 + 1097 74 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 17 + 1098 74 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 18 + 1099 74 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 19 + 1100 74 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 20 + 1101 74 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 21 + 1102 74 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 22 + 1103 74 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 23 + 1104 74 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 24 + 1105 74 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 25 + 1106 74 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 26 + 1107 74 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 27 + 1108 74 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 28 + 1109 74 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 29 + 1110 74 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 30 + 1111 75 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 31 + 1112 75 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 32 + 1113 75 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 33 + 1114 75 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 34 + 1115 75 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 35 + 1116 75 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 36 + 1117 75 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 37 + 1118 75 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 38 + 1119 75 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 39 + 1120 75 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 40 + 1121 75 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 41 + 1122 75 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 42 + 1123 75 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 43 + 1124 75 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 44 + 1125 75 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 45 + 1126 76 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 46 + 1127 76 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 47 + 1128 76 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 48 + 1129 76 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 49 + 1130 76 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 50 + 1131 76 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 51 + 1132 76 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 52 + 1133 76 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 53 + 1134 76 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 54 + 1135 76 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 55 + 1136 76 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 56 + 1137 76 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 57 + 1138 76 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 58 + 1139 76 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 59 + 1140 76 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 60 + 1141 77 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 1 + 1142 77 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 2 + 1143 77 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 3 + 1144 77 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 4 + 1145 77 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 5 + 1146 77 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 6 + 1147 77 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 7 + 1148 77 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 8 + 1149 77 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 9 + 1150 77 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 10 + 1151 77 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 11 + 1152 77 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 12 + 1153 77 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 13 + 1154 77 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 14 + 1155 77 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 15 + 1156 78 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 16 + 1157 78 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 17 + 1158 78 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 18 + 1159 78 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 19 + 1160 78 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 20 + 1161 78 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 21 + 1162 78 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 22 + 1163 78 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 23 + 1164 78 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 24 + 1165 78 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 25 + 1166 78 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 26 + 1167 78 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 27 + 1168 78 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 28 + 1169 78 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 29 + 1170 78 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 30 + 1171 79 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 31 + 1172 79 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 32 + 1173 79 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 33 + 1174 79 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 34 + 1175 79 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 35 + 1176 79 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 36 + 1177 79 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 37 + 1178 79 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 38 + 1179 79 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 39 + 1180 79 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 40 + 1181 79 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 41 + 1182 79 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 42 + 1183 79 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 43 + 1184 79 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 44 + 1185 79 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 45 + 1186 80 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 46 + 1187 80 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 47 + 1188 80 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 48 + 1189 80 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 49 + 1190 80 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 50 + 1191 80 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 51 + 1192 80 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 52 + 1193 80 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 53 + 1194 80 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 54 + 1195 80 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 55 + 1196 80 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 56 + 1197 80 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 57 + 1198 80 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 58 + 1199 80 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 59 + 1200 80 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 60 + 1201 81 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 1 + 1202 81 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 2 + 1203 81 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 3 + 1204 81 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 4 + 1205 81 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 5 + 1206 81 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 6 + 1207 81 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 7 + 1208 81 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 8 + 1209 81 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 9 + 1210 81 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 10 + 1211 81 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 11 + 1212 81 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 12 + 1213 81 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 13 + 1214 81 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 14 + 1215 81 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 15 + 1216 82 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 16 + 1217 82 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 17 + 1218 82 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 18 + 1219 82 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 19 + 1220 82 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 20 + 1221 82 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 21 + 1222 82 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 22 + 1223 82 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 23 + 1224 82 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 24 + 1225 82 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 25 + 1226 82 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 26 + 1227 82 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 27 + 1228 82 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 28 + 1229 82 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 29 + 1230 82 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 30 + 1231 83 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 31 + 1232 83 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 32 + 1233 83 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 33 + 1234 83 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 34 + 1235 83 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 35 + 1236 83 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 36 + 1237 83 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 37 + 1238 83 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 38 + 1239 83 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 39 + 1240 83 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 40 + 1241 83 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 41 + 1242 83 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 42 + 1243 83 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 43 + 1244 83 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 44 + 1245 83 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 45 + 1246 84 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 46 + 1247 84 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 47 + 1248 84 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 48 + 1249 84 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 49 + 1250 84 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 50 + 1251 84 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 51 + 1252 84 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 52 + 1253 84 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 53 + 1254 84 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 54 + 1255 84 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 55 + 1256 84 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 56 + 1257 84 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 57 + 1258 84 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 58 + 1259 84 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 59 + 1260 84 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 60 + 1261 85 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 1 + 1262 85 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 2 + 1263 85 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 3 + 1264 85 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 4 + 1265 85 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 5 + 1266 85 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 6 + 1267 85 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 7 + 1268 85 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 8 + 1269 85 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 9 + 1270 85 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 10 + 1271 85 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 11 + 1272 85 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 12 + 1273 85 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 13 + 1274 85 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 14 + 1275 85 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 15 + 1276 86 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 16 + 1277 86 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 17 + 1278 86 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 18 + 1279 86 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 19 + 1280 86 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 20 + 1281 86 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 21 + 1282 86 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 22 + 1283 86 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 23 + 1284 86 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 24 + 1285 86 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 25 + 1286 86 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 26 + 1287 86 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 27 + 1288 86 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 28 + 1289 86 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 29 + 1290 86 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 30 + 1291 87 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 31 + 1292 87 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 32 + 1293 87 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 33 + 1294 87 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 34 + 1295 87 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 35 + 1296 87 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 36 + 1297 87 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 37 + 1298 87 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 38 + 1299 87 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 39 + 1300 87 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 40 + 1301 87 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 41 + 1302 87 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 42 + 1303 87 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 43 + 1304 87 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 44 + 1305 87 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 45 + 1306 88 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 46 + 1307 88 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 47 + 1308 88 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 48 + 1309 88 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 49 + 1310 88 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 50 + 1311 88 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 51 + 1312 88 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 52 + 1313 88 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 53 + 1314 88 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 54 + 1315 88 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 55 + 1316 88 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 56 + 1317 88 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 57 + 1318 88 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 58 + 1319 88 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 59 + 1320 88 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 60 + 1321 89 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 1 + 1322 89 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 2 + 1323 89 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 3 + 1324 89 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 4 + 1325 89 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 5 + 1326 89 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 6 + 1327 89 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 7 + 1328 89 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 8 + 1329 89 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 9 + 1330 89 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 10 + 1331 89 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 11 + 1332 89 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 12 + 1333 89 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 13 + 1334 89 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 14 + 1335 89 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 15 + 1336 90 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 16 + 1337 90 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 17 + 1338 90 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 18 + 1339 90 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 19 + 1340 90 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 20 + 1341 90 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 21 + 1342 90 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 22 + 1343 90 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 23 + 1344 90 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 24 + 1345 90 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 25 + 1346 90 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 26 + 1347 90 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 27 + 1348 90 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 28 + 1349 90 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 29 + 1350 90 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 30 + 1351 91 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 31 + 1352 91 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 32 + 1353 91 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 33 + 1354 91 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 34 + 1355 91 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 35 + 1356 91 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 36 + 1357 91 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 37 + 1358 91 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 38 + 1359 91 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 39 + 1360 91 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 40 + 1361 91 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 41 + 1362 91 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 42 + 1363 91 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 43 + 1364 91 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 44 + 1365 91 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 45 + 1366 92 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 46 + 1367 92 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 47 + 1368 92 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 48 + 1369 92 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 49 + 1370 92 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 50 + 1371 92 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 51 + 1372 92 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 52 + 1373 92 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 53 + 1374 92 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 54 + 1375 92 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 55 + 1376 92 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 56 + 1377 92 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 57 + 1378 92 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 58 + 1379 92 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 59 + 1380 92 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 60 + 1381 93 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 1 + 1382 93 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 2 + 1383 93 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 3 + 1384 93 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 4 + 1385 93 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 5 + 1386 93 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 6 + 1387 93 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 7 + 1388 93 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 8 + 1389 93 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 9 + 1390 93 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 10 + 1391 93 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 11 + 1392 93 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 12 + 1393 93 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 13 + 1394 93 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 14 + 1395 93 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 15 + 1396 94 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 16 + 1397 94 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 17 + 1398 94 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 18 + 1399 94 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 19 + 1400 94 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 20 + 1401 94 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 21 + 1402 94 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 22 + 1403 94 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 23 + 1404 94 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 24 + 1405 94 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 25 + 1406 94 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 26 + 1407 94 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 27 + 1408 94 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 28 + 1409 94 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 29 + 1410 94 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 30 + 1411 95 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 31 + 1412 95 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 32 + 1413 95 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 33 + 1414 95 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 34 + 1415 95 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 35 + 1416 95 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 36 + 1417 95 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 37 + 1418 95 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 38 + 1419 95 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 39 + 1420 95 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 40 + 1421 95 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 41 + 1422 95 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 42 + 1423 95 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 43 + 1424 95 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 44 + 1425 95 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 45 + 1426 96 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 46 + 1427 96 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 47 + 1428 96 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 48 + 1429 96 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 49 + 1430 96 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 50 + 1431 96 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 51 + 1432 96 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 52 + 1433 96 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 53 + 1434 96 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 54 + 1435 96 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 55 + 1436 96 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 56 + 1437 96 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 57 + 1438 96 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 58 + 1439 96 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 59 + 1440 96 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 60 + 1441 97 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 1 + 1442 97 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 2 + 1443 97 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 3 + 1444 97 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 4 + 1445 97 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 5 + 1446 97 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 6 + 1447 97 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 7 + 1448 97 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 8 + 1449 97 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 9 + 1450 97 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 10 + 1451 97 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 11 + 1452 97 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 12 + 1453 97 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 13 + 1454 97 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 14 + 1455 97 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 15 + 1456 98 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 16 + 1457 98 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 17 + 1458 98 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 18 + 1459 98 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 19 + 1460 98 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 20 + 1461 98 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 21 + 1462 98 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 22 + 1463 98 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 23 + 1464 98 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 24 + 1465 98 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 25 + 1466 98 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 26 + 1467 98 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 27 + 1468 98 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 28 + 1469 98 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 29 + 1470 98 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 30 + 1471 99 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 31 + 1472 99 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 32 + 1473 99 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 33 + 1474 99 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 34 + 1475 99 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 35 + 1476 99 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 36 + 1477 99 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 37 + 1478 99 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 38 + 1479 99 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 39 + 1480 99 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 40 + 1481 99 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 41 + 1482 99 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 42 + 1483 99 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 43 + 1484 99 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 44 + 1485 99 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 45 + 1486 100 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 46 + 1487 100 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 47 + 1488 100 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 48 + 1489 100 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 49 + 1490 100 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 50 + 1491 100 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 51 + 1492 100 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 52 + 1493 100 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 53 + 1494 100 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 54 + 1495 100 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 55 + 1496 100 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 56 + 1497 100 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 57 + 1498 100 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 58 + 1499 100 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 59 + 1500 100 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 60 + 1501 101 1 Au 1 6 0 0 1 F s 6.557 0 0 1 1 + 1502 101 1 Au 2 6 0 0 2 F s 4.181 0 0 1 2 + 1503 101 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 3 + 1504 101 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 4 + 1505 101 1 Au 5 6 1 1 1 F px 6.893 0 0 1 5 + 1506 101 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 6 + 1507 101 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 7 + 1508 101 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 8 + 1509 101 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 9 + 1510 101 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 10 + 1511 101 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 11 + 1512 101 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 12 + 1513 101 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 13 + 1514 101 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 14 + 1515 101 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 15 + 1516 102 1 Au 1 6 0 0 1 F s 6.557 0 0 1 16 + 1517 102 1 Au 2 6 0 0 2 F s 4.181 0 0 1 17 + 1518 102 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 18 + 1519 102 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 19 + 1520 102 1 Au 5 6 1 1 1 F px 6.893 0 0 1 20 + 1521 102 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 21 + 1522 102 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 22 + 1523 102 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 23 + 1524 102 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 24 + 1525 102 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 25 + 1526 102 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 26 + 1527 102 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 27 + 1528 102 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 28 + 1529 102 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 29 + 1530 102 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 30 + 1531 103 1 Au 1 6 0 0 1 F s 6.557 0 0 1 31 + 1532 103 1 Au 2 6 0 0 2 F s 4.181 0 0 1 32 + 1533 103 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 33 + 1534 103 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 34 + 1535 103 1 Au 5 6 1 1 1 F px 6.893 0 0 1 35 + 1536 103 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 36 + 1537 103 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 37 + 1538 103 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 38 + 1539 103 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 39 + 1540 103 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 40 + 1541 103 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 41 + 1542 103 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 42 + 1543 103 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 43 + 1544 103 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 44 + 1545 103 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 45 + 1546 104 1 Au 1 6 0 0 1 F s 6.557 0 0 1 46 + 1547 104 1 Au 2 6 0 0 2 F s 4.181 0 0 1 47 + 1548 104 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 48 + 1549 104 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 49 + 1550 104 1 Au 5 6 1 1 1 F px 6.893 0 0 1 50 + 1551 104 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 51 + 1552 104 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 52 + 1553 104 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 53 + 1554 104 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 54 + 1555 104 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 55 + 1556 104 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 56 + 1557 104 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 57 + 1558 104 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 58 + 1559 104 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 59 + 1560 104 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 60 + 1561 105 1 Au 1 6 0 0 1 F s 6.557 1 0 1 1 + 1562 105 1 Au 2 6 0 0 2 F s 4.181 1 0 1 2 + 1563 105 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 3 + 1564 105 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 4 + 1565 105 1 Au 5 6 1 1 1 F px 6.893 1 0 1 5 + 1566 105 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 6 + 1567 105 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 7 + 1568 105 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 8 + 1569 105 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 9 + 1570 105 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 10 + 1571 105 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 11 + 1572 105 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 12 + 1573 105 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 13 + 1574 105 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 14 + 1575 105 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 15 + 1576 106 1 Au 1 6 0 0 1 F s 6.557 1 0 1 16 + 1577 106 1 Au 2 6 0 0 2 F s 4.181 1 0 1 17 + 1578 106 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 18 + 1579 106 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 19 + 1580 106 1 Au 5 6 1 1 1 F px 6.893 1 0 1 20 + 1581 106 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 21 + 1582 106 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 22 + 1583 106 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 23 + 1584 106 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 24 + 1585 106 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 25 + 1586 106 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 26 + 1587 106 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 27 + 1588 106 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 28 + 1589 106 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 29 + 1590 106 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 30 + 1591 107 1 Au 1 6 0 0 1 F s 6.557 1 0 1 31 + 1592 107 1 Au 2 6 0 0 2 F s 4.181 1 0 1 32 + 1593 107 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 33 + 1594 107 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 34 + 1595 107 1 Au 5 6 1 1 1 F px 6.893 1 0 1 35 + 1596 107 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 36 + 1597 107 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 37 + 1598 107 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 38 + 1599 107 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 39 + 1600 107 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 40 + 1601 107 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 41 + 1602 107 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 42 + 1603 107 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 43 + 1604 107 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 44 + 1605 107 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 45 + 1606 108 1 Au 1 6 0 0 1 F s 6.557 1 0 1 46 + 1607 108 1 Au 2 6 0 0 2 F s 4.181 1 0 1 47 + 1608 108 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 48 + 1609 108 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 49 + 1610 108 1 Au 5 6 1 1 1 F px 6.893 1 0 1 50 + 1611 108 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 51 + 1612 108 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 52 + 1613 108 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 53 + 1614 108 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 54 + 1615 108 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 55 + 1616 108 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 56 + 1617 108 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 57 + 1618 108 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 58 + 1619 108 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 59 + 1620 108 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 60 + 1621 109 1 Au 1 6 0 0 1 F s 6.557 2 0 1 1 + 1622 109 1 Au 2 6 0 0 2 F s 4.181 2 0 1 2 + 1623 109 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 3 + 1624 109 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 4 + 1625 109 1 Au 5 6 1 1 1 F px 6.893 2 0 1 5 + 1626 109 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 6 + 1627 109 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 7 + 1628 109 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 8 + 1629 109 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 9 + 1630 109 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 10 + 1631 109 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 11 + 1632 109 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 12 + 1633 109 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 13 + 1634 109 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 14 + 1635 109 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 15 + 1636 110 1 Au 1 6 0 0 1 F s 6.557 2 0 1 16 + 1637 110 1 Au 2 6 0 0 2 F s 4.181 2 0 1 17 + 1638 110 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 18 + 1639 110 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 19 + 1640 110 1 Au 5 6 1 1 1 F px 6.893 2 0 1 20 + 1641 110 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 21 + 1642 110 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 22 + 1643 110 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 23 + 1644 110 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 24 + 1645 110 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 25 + 1646 110 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 26 + 1647 110 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 27 + 1648 110 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 28 + 1649 110 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 29 + 1650 110 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 30 + 1651 111 1 Au 1 6 0 0 1 F s 6.557 2 0 1 31 + 1652 111 1 Au 2 6 0 0 2 F s 4.181 2 0 1 32 + 1653 111 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 33 + 1654 111 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 34 + 1655 111 1 Au 5 6 1 1 1 F px 6.893 2 0 1 35 + 1656 111 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 36 + 1657 111 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 37 + 1658 111 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 38 + 1659 111 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 39 + 1660 111 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 40 + 1661 111 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 41 + 1662 111 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 42 + 1663 111 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 43 + 1664 111 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 44 + 1665 111 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 45 + 1666 112 1 Au 1 6 0 0 1 F s 6.557 2 0 1 46 + 1667 112 1 Au 2 6 0 0 2 F s 4.181 2 0 1 47 + 1668 112 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 48 + 1669 112 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 49 + 1670 112 1 Au 5 6 1 1 1 F px 6.893 2 0 1 50 + 1671 112 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 51 + 1672 112 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 52 + 1673 112 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 53 + 1674 112 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 54 + 1675 112 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 55 + 1676 112 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 56 + 1677 112 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 57 + 1678 112 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 58 + 1679 112 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 59 + 1680 112 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 60 + 1681 113 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 1 + 1682 113 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 2 + 1683 113 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 3 + 1684 113 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 4 + 1685 113 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 5 + 1686 113 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 6 + 1687 113 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 7 + 1688 113 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 8 + 1689 113 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 9 + 1690 113 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 10 + 1691 113 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 11 + 1692 113 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 12 + 1693 113 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 13 + 1694 113 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 14 + 1695 113 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 15 + 1696 114 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 16 + 1697 114 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 17 + 1698 114 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 18 + 1699 114 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 19 + 1700 114 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 20 + 1701 114 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 21 + 1702 114 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 22 + 1703 114 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 23 + 1704 114 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 24 + 1705 114 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 25 + 1706 114 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 26 + 1707 114 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 27 + 1708 114 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 28 + 1709 114 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 29 + 1710 114 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 30 + 1711 115 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 31 + 1712 115 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 32 + 1713 115 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 33 + 1714 115 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 34 + 1715 115 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 35 + 1716 115 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 36 + 1717 115 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 37 + 1718 115 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 38 + 1719 115 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 39 + 1720 115 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 40 + 1721 115 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 41 + 1722 115 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 42 + 1723 115 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 43 + 1724 115 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 44 + 1725 115 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 45 + 1726 116 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 46 + 1727 116 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 47 + 1728 116 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 48 + 1729 116 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 49 + 1730 116 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 50 + 1731 116 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 51 + 1732 116 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 52 + 1733 116 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 53 + 1734 116 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 54 + 1735 116 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 55 + 1736 116 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 56 + 1737 116 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 57 + 1738 116 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 58 + 1739 116 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 59 + 1740 116 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 60 + 1741 117 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 1 + 1742 117 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 2 + 1743 117 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 3 + 1744 117 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 4 + 1745 117 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 5 + 1746 117 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 6 + 1747 117 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 7 + 1748 117 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 8 + 1749 117 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 9 + 1750 117 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 10 + 1751 117 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 11 + 1752 117 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 12 + 1753 117 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 13 + 1754 117 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 14 + 1755 117 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 15 + 1756 118 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 16 + 1757 118 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 17 + 1758 118 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 18 + 1759 118 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 19 + 1760 118 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 20 + 1761 118 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 21 + 1762 118 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 22 + 1763 118 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 23 + 1764 118 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 24 + 1765 118 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 25 + 1766 118 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 26 + 1767 118 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 27 + 1768 118 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 28 + 1769 118 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 29 + 1770 118 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 30 + 1771 119 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 31 + 1772 119 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 32 + 1773 119 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 33 + 1774 119 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 34 + 1775 119 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 35 + 1776 119 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 36 + 1777 119 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 37 + 1778 119 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 38 + 1779 119 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 39 + 1780 119 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 40 + 1781 119 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 41 + 1782 119 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 42 + 1783 119 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 43 + 1784 119 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 44 + 1785 119 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 45 + 1786 120 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 46 + 1787 120 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 47 + 1788 120 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 48 + 1789 120 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 49 + 1790 120 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 50 + 1791 120 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 51 + 1792 120 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 52 + 1793 120 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 53 + 1794 120 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 54 + 1795 120 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 55 + 1796 120 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 56 + 1797 120 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 57 + 1798 120 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 58 + 1799 120 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 59 + 1800 120 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 60 + 1801 121 1 Au 1 6 0 0 1 F s 6.557 0 1 1 1 + 1802 121 1 Au 2 6 0 0 2 F s 4.181 0 1 1 2 + 1803 121 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 3 + 1804 121 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 4 + 1805 121 1 Au 5 6 1 1 1 F px 6.893 0 1 1 5 + 1806 121 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 6 + 1807 121 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 7 + 1808 121 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 8 + 1809 121 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 9 + 1810 121 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 10 + 1811 121 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 11 + 1812 121 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 12 + 1813 121 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 13 + 1814 121 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 14 + 1815 121 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 15 + 1816 122 1 Au 1 6 0 0 1 F s 6.557 0 1 1 16 + 1817 122 1 Au 2 6 0 0 2 F s 4.181 0 1 1 17 + 1818 122 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 18 + 1819 122 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 19 + 1820 122 1 Au 5 6 1 1 1 F px 6.893 0 1 1 20 + 1821 122 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 21 + 1822 122 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 22 + 1823 122 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 23 + 1824 122 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 24 + 1825 122 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 25 + 1826 122 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 26 + 1827 122 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 27 + 1828 122 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 28 + 1829 122 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 29 + 1830 122 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 30 + 1831 123 1 Au 1 6 0 0 1 F s 6.557 0 1 1 31 + 1832 123 1 Au 2 6 0 0 2 F s 4.181 0 1 1 32 + 1833 123 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 33 + 1834 123 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 34 + 1835 123 1 Au 5 6 1 1 1 F px 6.893 0 1 1 35 + 1836 123 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 36 + 1837 123 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 37 + 1838 123 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 38 + 1839 123 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 39 + 1840 123 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 40 + 1841 123 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 41 + 1842 123 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 42 + 1843 123 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 43 + 1844 123 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 44 + 1845 123 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 45 + 1846 124 1 Au 1 6 0 0 1 F s 6.557 0 1 1 46 + 1847 124 1 Au 2 6 0 0 2 F s 4.181 0 1 1 47 + 1848 124 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 48 + 1849 124 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 49 + 1850 124 1 Au 5 6 1 1 1 F px 6.893 0 1 1 50 + 1851 124 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 51 + 1852 124 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 52 + 1853 124 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 53 + 1854 124 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 54 + 1855 124 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 55 + 1856 124 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 56 + 1857 124 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 57 + 1858 124 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 58 + 1859 124 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 59 + 1860 124 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 60 + 1861 125 1 Au 1 6 0 0 1 F s 6.557 1 1 1 1 + 1862 125 1 Au 2 6 0 0 2 F s 4.181 1 1 1 2 + 1863 125 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 3 + 1864 125 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 4 + 1865 125 1 Au 5 6 1 1 1 F px 6.893 1 1 1 5 + 1866 125 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 6 + 1867 125 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 7 + 1868 125 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 8 + 1869 125 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 9 + 1870 125 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 10 + 1871 125 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 11 + 1872 125 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 12 + 1873 125 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 13 + 1874 125 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 14 + 1875 125 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 15 + 1876 126 1 Au 1 6 0 0 1 F s 6.557 1 1 1 16 + 1877 126 1 Au 2 6 0 0 2 F s 4.181 1 1 1 17 + 1878 126 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 18 + 1879 126 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 19 + 1880 126 1 Au 5 6 1 1 1 F px 6.893 1 1 1 20 + 1881 126 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 21 + 1882 126 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 22 + 1883 126 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 23 + 1884 126 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 24 + 1885 126 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 25 + 1886 126 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 26 + 1887 126 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 27 + 1888 126 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 28 + 1889 126 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 29 + 1890 126 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 30 + 1891 127 1 Au 1 6 0 0 1 F s 6.557 1 1 1 31 + 1892 127 1 Au 2 6 0 0 2 F s 4.181 1 1 1 32 + 1893 127 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 33 + 1894 127 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 34 + 1895 127 1 Au 5 6 1 1 1 F px 6.893 1 1 1 35 + 1896 127 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 36 + 1897 127 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 37 + 1898 127 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 38 + 1899 127 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 39 + 1900 127 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 40 + 1901 127 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 41 + 1902 127 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 42 + 1903 127 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 43 + 1904 127 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 44 + 1905 127 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 45 + 1906 128 1 Au 1 6 0 0 1 F s 6.557 1 1 1 46 + 1907 128 1 Au 2 6 0 0 2 F s 4.181 1 1 1 47 + 1908 128 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 48 + 1909 128 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 49 + 1910 128 1 Au 5 6 1 1 1 F px 6.893 1 1 1 50 + 1911 128 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 51 + 1912 128 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 52 + 1913 128 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 53 + 1914 128 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 54 + 1915 128 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 55 + 1916 128 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 56 + 1917 128 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 57 + 1918 128 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 58 + 1919 128 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 59 + 1920 128 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 60 + 1921 129 1 Au 1 6 0 0 1 F s 6.557 2 1 1 1 + 1922 129 1 Au 2 6 0 0 2 F s 4.181 2 1 1 2 + 1923 129 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 3 + 1924 129 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 4 + 1925 129 1 Au 5 6 1 1 1 F px 6.893 2 1 1 5 + 1926 129 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 6 + 1927 129 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 7 + 1928 129 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 8 + 1929 129 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 9 + 1930 129 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 10 + 1931 129 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 11 + 1932 129 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 12 + 1933 129 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 13 + 1934 129 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 14 + 1935 129 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 15 + 1936 130 1 Au 1 6 0 0 1 F s 6.557 2 1 1 16 + 1937 130 1 Au 2 6 0 0 2 F s 4.181 2 1 1 17 + 1938 130 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 18 + 1939 130 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 19 + 1940 130 1 Au 5 6 1 1 1 F px 6.893 2 1 1 20 + 1941 130 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 21 + 1942 130 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 22 + 1943 130 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 23 + 1944 130 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 24 + 1945 130 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 25 + 1946 130 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 26 + 1947 130 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 27 + 1948 130 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 28 + 1949 130 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 29 + 1950 130 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 30 + 1951 131 1 Au 1 6 0 0 1 F s 6.557 2 1 1 31 + 1952 131 1 Au 2 6 0 0 2 F s 4.181 2 1 1 32 + 1953 131 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 33 + 1954 131 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 34 + 1955 131 1 Au 5 6 1 1 1 F px 6.893 2 1 1 35 + 1956 131 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 36 + 1957 131 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 37 + 1958 131 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 38 + 1959 131 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 39 + 1960 131 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 40 + 1961 131 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 41 + 1962 131 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 42 + 1963 131 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 43 + 1964 131 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 44 + 1965 131 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 45 + 1966 132 1 Au 1 6 0 0 1 F s 6.557 2 1 1 46 + 1967 132 1 Au 2 6 0 0 2 F s 4.181 2 1 1 47 + 1968 132 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 48 + 1969 132 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 49 + 1970 132 1 Au 5 6 1 1 1 F px 6.893 2 1 1 50 + 1971 132 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 51 + 1972 132 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 52 + 1973 132 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 53 + 1974 132 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 54 + 1975 132 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 55 + 1976 132 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 56 + 1977 132 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 57 + 1978 132 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 58 + 1979 132 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 59 + 1980 132 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 60 + 1981 133 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 1 + 1982 133 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 2 + 1983 133 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 3 + 1984 133 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 4 + 1985 133 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 5 + 1986 133 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 6 + 1987 133 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 7 + 1988 133 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 8 + 1989 133 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 9 + 1990 133 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 10 + 1991 133 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 11 + 1992 133 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 12 + 1993 133 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 13 + 1994 133 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 14 + 1995 133 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 15 + 1996 134 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 16 + 1997 134 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 17 + 1998 134 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 18 + 1999 134 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 19 + 2000 134 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 20 + 2001 134 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 21 + 2002 134 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 22 + 2003 134 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 23 + 2004 134 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 24 + 2005 134 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 25 + 2006 134 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 26 + 2007 134 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 27 + 2008 134 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 28 + 2009 134 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 29 + 2010 134 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 30 + 2011 135 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 31 + 2012 135 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 32 + 2013 135 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 33 + 2014 135 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 34 + 2015 135 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 35 + 2016 135 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 36 + 2017 135 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 37 + 2018 135 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 38 + 2019 135 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 39 + 2020 135 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 40 + 2021 135 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 41 + 2022 135 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 42 + 2023 135 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 43 + 2024 135 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 44 + 2025 135 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 45 + 2026 136 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 46 + 2027 136 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 47 + 2028 136 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 48 + 2029 136 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 49 + 2030 136 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 50 + 2031 136 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 51 + 2032 136 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 52 + 2033 136 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 53 + 2034 136 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 54 + 2035 136 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 55 + 2036 136 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 56 + 2037 136 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 57 + 2038 136 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 58 + 2039 136 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 59 + 2040 136 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 60 + 2041 137 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 1 + 2042 137 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 2 + 2043 137 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 3 + 2044 137 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 4 + 2045 137 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 5 + 2046 137 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 6 + 2047 137 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 7 + 2048 137 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 8 + 2049 137 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 9 + 2050 137 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 10 + 2051 137 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 11 + 2052 137 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 12 + 2053 137 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 13 + 2054 137 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 14 + 2055 137 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 15 + 2056 138 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 16 + 2057 138 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 17 + 2058 138 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 18 + 2059 138 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 19 + 2060 138 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 20 + 2061 138 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 21 + 2062 138 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 22 + 2063 138 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 23 + 2064 138 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 24 + 2065 138 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 25 + 2066 138 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 26 + 2067 138 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 27 + 2068 138 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 28 + 2069 138 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 29 + 2070 138 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 30 + 2071 139 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 31 + 2072 139 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 32 + 2073 139 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 33 + 2074 139 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 34 + 2075 139 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 35 + 2076 139 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 36 + 2077 139 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 37 + 2078 139 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 38 + 2079 139 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 39 + 2080 139 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 40 + 2081 139 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 41 + 2082 139 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 42 + 2083 139 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 43 + 2084 139 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 44 + 2085 139 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 45 + 2086 140 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 46 + 2087 140 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 47 + 2088 140 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 48 + 2089 140 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 49 + 2090 140 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 50 + 2091 140 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 51 + 2092 140 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 52 + 2093 140 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 53 + 2094 140 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 54 + 2095 140 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 55 + 2096 140 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 56 + 2097 140 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 57 + 2098 140 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 58 + 2099 140 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 59 + 2100 140 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 60 + 2101 141 1 Au 1 6 0 0 1 F s 6.557 0 2 1 1 + 2102 141 1 Au 2 6 0 0 2 F s 4.181 0 2 1 2 + 2103 141 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 3 + 2104 141 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 4 + 2105 141 1 Au 5 6 1 1 1 F px 6.893 0 2 1 5 + 2106 141 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 6 + 2107 141 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 7 + 2108 141 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 8 + 2109 141 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 9 + 2110 141 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 10 + 2111 141 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 11 + 2112 141 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 12 + 2113 141 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 13 + 2114 141 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 14 + 2115 141 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 15 + 2116 142 1 Au 1 6 0 0 1 F s 6.557 0 2 1 16 + 2117 142 1 Au 2 6 0 0 2 F s 4.181 0 2 1 17 + 2118 142 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 18 + 2119 142 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 19 + 2120 142 1 Au 5 6 1 1 1 F px 6.893 0 2 1 20 + 2121 142 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 21 + 2122 142 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 22 + 2123 142 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 23 + 2124 142 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 24 + 2125 142 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 25 + 2126 142 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 26 + 2127 142 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 27 + 2128 142 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 28 + 2129 142 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 29 + 2130 142 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 30 + 2131 143 1 Au 1 6 0 0 1 F s 6.557 0 2 1 31 + 2132 143 1 Au 2 6 0 0 2 F s 4.181 0 2 1 32 + 2133 143 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 33 + 2134 143 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 34 + 2135 143 1 Au 5 6 1 1 1 F px 6.893 0 2 1 35 + 2136 143 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 36 + 2137 143 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 37 + 2138 143 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 38 + 2139 143 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 39 + 2140 143 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 40 + 2141 143 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 41 + 2142 143 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 42 + 2143 143 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 43 + 2144 143 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 44 + 2145 143 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 45 + 2146 144 1 Au 1 6 0 0 1 F s 6.557 0 2 1 46 + 2147 144 1 Au 2 6 0 0 2 F s 4.181 0 2 1 47 + 2148 144 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 48 + 2149 144 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 49 + 2150 144 1 Au 5 6 1 1 1 F px 6.893 0 2 1 50 + 2151 144 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 51 + 2152 144 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 52 + 2153 144 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 53 + 2154 144 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 54 + 2155 144 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 55 + 2156 144 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 56 + 2157 144 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 57 + 2158 144 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 58 + 2159 144 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 59 + 2160 144 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 60 + 2161 145 1 Au 1 6 0 0 1 F s 6.557 1 2 1 1 + 2162 145 1 Au 2 6 0 0 2 F s 4.181 1 2 1 2 + 2163 145 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 3 + 2164 145 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 4 + 2165 145 1 Au 5 6 1 1 1 F px 6.893 1 2 1 5 + 2166 145 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 6 + 2167 145 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 7 + 2168 145 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 8 + 2169 145 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 9 + 2170 145 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 10 + 2171 145 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 11 + 2172 145 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 12 + 2173 145 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 13 + 2174 145 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 14 + 2175 145 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 15 + 2176 146 1 Au 1 6 0 0 1 F s 6.557 1 2 1 16 + 2177 146 1 Au 2 6 0 0 2 F s 4.181 1 2 1 17 + 2178 146 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 18 + 2179 146 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 19 + 2180 146 1 Au 5 6 1 1 1 F px 6.893 1 2 1 20 + 2181 146 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 21 + 2182 146 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 22 + 2183 146 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 23 + 2184 146 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 24 + 2185 146 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 25 + 2186 146 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 26 + 2187 146 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 27 + 2188 146 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 28 + 2189 146 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 29 + 2190 146 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 30 + 2191 147 1 Au 1 6 0 0 1 F s 6.557 1 2 1 31 + 2192 147 1 Au 2 6 0 0 2 F s 4.181 1 2 1 32 + 2193 147 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 33 + 2194 147 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 34 + 2195 147 1 Au 5 6 1 1 1 F px 6.893 1 2 1 35 + 2196 147 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 36 + 2197 147 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 37 + 2198 147 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 38 + 2199 147 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 39 + 2200 147 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 40 + 2201 147 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 41 + 2202 147 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 42 + 2203 147 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 43 + 2204 147 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 44 + 2205 147 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 45 + 2206 148 1 Au 1 6 0 0 1 F s 6.557 1 2 1 46 + 2207 148 1 Au 2 6 0 0 2 F s 4.181 1 2 1 47 + 2208 148 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 48 + 2209 148 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 49 + 2210 148 1 Au 5 6 1 1 1 F px 6.893 1 2 1 50 + 2211 148 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 51 + 2212 148 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 52 + 2213 148 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 53 + 2214 148 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 54 + 2215 148 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 55 + 2216 148 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 56 + 2217 148 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 57 + 2218 148 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 58 + 2219 148 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 59 + 2220 148 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 60 + 2221 149 1 Au 1 6 0 0 1 F s 6.557 2 2 1 1 + 2222 149 1 Au 2 6 0 0 2 F s 4.181 2 2 1 2 + 2223 149 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 3 + 2224 149 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 4 + 2225 149 1 Au 5 6 1 1 1 F px 6.893 2 2 1 5 + 2226 149 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 6 + 2227 149 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 7 + 2228 149 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 8 + 2229 149 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 9 + 2230 149 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 10 + 2231 149 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 11 + 2232 149 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 12 + 2233 149 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 13 + 2234 149 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 14 + 2235 149 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 15 + 2236 150 1 Au 1 6 0 0 1 F s 6.557 2 2 1 16 + 2237 150 1 Au 2 6 0 0 2 F s 4.181 2 2 1 17 + 2238 150 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 18 + 2239 150 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 19 + 2240 150 1 Au 5 6 1 1 1 F px 6.893 2 2 1 20 + 2241 150 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 21 + 2242 150 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 22 + 2243 150 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 23 + 2244 150 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 24 + 2245 150 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 25 + 2246 150 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 26 + 2247 150 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 27 + 2248 150 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 28 + 2249 150 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 29 + 2250 150 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 30 + 2251 151 1 Au 1 6 0 0 1 F s 6.557 2 2 1 31 + 2252 151 1 Au 2 6 0 0 2 F s 4.181 2 2 1 32 + 2253 151 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 33 + 2254 151 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 34 + 2255 151 1 Au 5 6 1 1 1 F px 6.893 2 2 1 35 + 2256 151 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 36 + 2257 151 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 37 + 2258 151 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 38 + 2259 151 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 39 + 2260 151 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 40 + 2261 151 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 41 + 2262 151 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 42 + 2263 151 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 43 + 2264 151 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 44 + 2265 151 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 45 + 2266 152 1 Au 1 6 0 0 1 F s 6.557 2 2 1 46 + 2267 152 1 Au 2 6 0 0 2 F s 4.181 2 2 1 47 + 2268 152 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 48 + 2269 152 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 49 + 2270 152 1 Au 5 6 1 1 1 F px 6.893 2 2 1 50 + 2271 152 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 51 + 2272 152 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 52 + 2273 152 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 53 + 2274 152 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 54 + 2275 152 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 55 + 2276 152 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 56 + 2277 152 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 57 + 2278 152 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 58 + 2279 152 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 59 + 2280 152 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 60 + 2281 153 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 1 + 2282 153 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 2 + 2283 153 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 3 + 2284 153 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 4 + 2285 153 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 5 + 2286 153 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 6 + 2287 153 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 7 + 2288 153 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 8 + 2289 153 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 9 + 2290 153 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 10 + 2291 153 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 11 + 2292 153 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 12 + 2293 153 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 13 + 2294 153 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 14 + 2295 153 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 15 + 2296 154 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 16 + 2297 154 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 17 + 2298 154 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 18 + 2299 154 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 19 + 2300 154 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 20 + 2301 154 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 21 + 2302 154 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 22 + 2303 154 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 23 + 2304 154 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 24 + 2305 154 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 25 + 2306 154 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 26 + 2307 154 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 27 + 2308 154 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 28 + 2309 154 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 29 + 2310 154 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 30 + 2311 155 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 31 + 2312 155 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 32 + 2313 155 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 33 + 2314 155 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 34 + 2315 155 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 35 + 2316 155 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 36 + 2317 155 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 37 + 2318 155 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 38 + 2319 155 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 39 + 2320 155 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 40 + 2321 155 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 41 + 2322 155 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 42 + 2323 155 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 43 + 2324 155 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 44 + 2325 155 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 45 + 2326 156 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 46 + 2327 156 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 47 + 2328 156 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 48 + 2329 156 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 49 + 2330 156 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 50 + 2331 156 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 51 + 2332 156 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 52 + 2333 156 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 53 + 2334 156 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 54 + 2335 156 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 55 + 2336 156 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 56 + 2337 156 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 57 + 2338 156 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 58 + 2339 156 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 59 + 2340 156 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 60 + 2341 157 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 1 + 2342 157 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 2 + 2343 157 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 3 + 2344 157 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 4 + 2345 157 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 5 + 2346 157 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 6 + 2347 157 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 7 + 2348 157 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 8 + 2349 157 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 9 + 2350 157 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 10 + 2351 157 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 11 + 2352 157 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 12 + 2353 157 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 13 + 2354 157 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 14 + 2355 157 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 15 + 2356 158 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 16 + 2357 158 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 17 + 2358 158 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 18 + 2359 158 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 19 + 2360 158 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 20 + 2361 158 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 21 + 2362 158 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 22 + 2363 158 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 23 + 2364 158 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 24 + 2365 158 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 25 + 2366 158 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 26 + 2367 158 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 27 + 2368 158 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 28 + 2369 158 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 29 + 2370 158 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 30 + 2371 159 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 31 + 2372 159 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 32 + 2373 159 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 33 + 2374 159 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 34 + 2375 159 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 35 + 2376 159 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 36 + 2377 159 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 37 + 2378 159 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 38 + 2379 159 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 39 + 2380 159 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 40 + 2381 159 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 41 + 2382 159 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 42 + 2383 159 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 43 + 2384 159 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 44 + 2385 159 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 45 + 2386 160 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 46 + 2387 160 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 47 + 2388 160 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 48 + 2389 160 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 49 + 2390 160 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 50 + 2391 160 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 51 + 2392 160 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 52 + 2393 160 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 53 + 2394 160 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 54 + 2395 160 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 55 + 2396 160 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 56 + 2397 160 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 57 + 2398 160 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 58 + 2399 160 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 59 + 2400 160 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 60 + 2401 161 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 1 + 2402 161 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 2 + 2403 161 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 3 + 2404 161 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 4 + 2405 161 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 5 + 2406 161 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 6 + 2407 161 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 7 + 2408 161 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 8 + 2409 161 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 9 + 2410 161 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 10 + 2411 161 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 11 + 2412 161 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 12 + 2413 161 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 13 + 2414 161 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 14 + 2415 161 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 15 + 2416 162 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 16 + 2417 162 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 17 + 2418 162 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 18 + 2419 162 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 19 + 2420 162 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 20 + 2421 162 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 21 + 2422 162 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 22 + 2423 162 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 23 + 2424 162 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 24 + 2425 162 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 25 + 2426 162 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 26 + 2427 162 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 27 + 2428 162 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 28 + 2429 162 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 29 + 2430 162 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 30 + 2431 163 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 31 + 2432 163 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 32 + 2433 163 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 33 + 2434 163 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 34 + 2435 163 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 35 + 2436 163 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 36 + 2437 163 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 37 + 2438 163 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 38 + 2439 163 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 39 + 2440 163 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 40 + 2441 163 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 41 + 2442 163 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 42 + 2443 163 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 43 + 2444 163 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 44 + 2445 163 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 45 + 2446 164 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 46 + 2447 164 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 47 + 2448 164 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 48 + 2449 164 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 49 + 2450 164 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 50 + 2451 164 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 51 + 2452 164 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 52 + 2453 164 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 53 + 2454 164 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 54 + 2455 164 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 55 + 2456 164 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 56 + 2457 164 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 57 + 2458 164 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 58 + 2459 164 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 59 + 2460 164 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 60 + 2461 165 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 1 + 2462 165 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 2 + 2463 165 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 3 + 2464 165 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 4 + 2465 165 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 5 + 2466 165 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 6 + 2467 165 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 7 + 2468 165 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 8 + 2469 165 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 9 + 2470 165 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 10 + 2471 165 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 11 + 2472 165 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 12 + 2473 165 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 13 + 2474 165 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 14 + 2475 165 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 15 + 2476 166 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 16 + 2477 166 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 17 + 2478 166 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 18 + 2479 166 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 19 + 2480 166 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 20 + 2481 166 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 21 + 2482 166 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 22 + 2483 166 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 23 + 2484 166 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 24 + 2485 166 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 25 + 2486 166 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 26 + 2487 166 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 27 + 2488 166 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 28 + 2489 166 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 29 + 2490 166 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 30 + 2491 167 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 31 + 2492 167 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 32 + 2493 167 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 33 + 2494 167 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 34 + 2495 167 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 35 + 2496 167 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 36 + 2497 167 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 37 + 2498 167 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 38 + 2499 167 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 39 + 2500 167 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 40 + 2501 167 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 41 + 2502 167 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 42 + 2503 167 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 43 + 2504 167 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 44 + 2505 167 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 45 + 2506 168 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 46 + 2507 168 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 47 + 2508 168 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 48 + 2509 168 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 49 + 2510 168 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 50 + 2511 168 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 51 + 2512 168 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 52 + 2513 168 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 53 + 2514 168 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 54 + 2515 168 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 55 + 2516 168 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 56 + 2517 168 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 57 + 2518 168 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 58 + 2519 168 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 59 + 2520 168 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 60 + 2521 169 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 1 + 2522 169 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 2 + 2523 169 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 3 + 2524 169 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 4 + 2525 169 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 5 + 2526 169 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 6 + 2527 169 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 7 + 2528 169 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 8 + 2529 169 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 9 + 2530 169 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 10 + 2531 169 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 11 + 2532 169 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 12 + 2533 169 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 13 + 2534 169 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 14 + 2535 169 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 15 + 2536 170 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 16 + 2537 170 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 17 + 2538 170 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 18 + 2539 170 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 19 + 2540 170 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 20 + 2541 170 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 21 + 2542 170 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 22 + 2543 170 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 23 + 2544 170 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 24 + 2545 170 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 25 + 2546 170 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 26 + 2547 170 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 27 + 2548 170 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 28 + 2549 170 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 29 + 2550 170 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 30 + 2551 171 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 31 + 2552 171 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 32 + 2553 171 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 33 + 2554 171 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 34 + 2555 171 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 35 + 2556 171 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 36 + 2557 171 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 37 + 2558 171 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 38 + 2559 171 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 39 + 2560 171 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 40 + 2561 171 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 41 + 2562 171 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 42 + 2563 171 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 43 + 2564 171 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 44 + 2565 171 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 45 + 2566 172 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 46 + 2567 172 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 47 + 2568 172 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 48 + 2569 172 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 49 + 2570 172 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 50 + 2571 172 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 51 + 2572 172 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 52 + 2573 172 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 53 + 2574 172 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 54 + 2575 172 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 55 + 2576 172 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 56 + 2577 172 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 57 + 2578 172 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 58 + 2579 172 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 59 + 2580 172 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 60 + 2581 173 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 1 + 2582 173 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 2 + 2583 173 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 3 + 2584 173 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 4 + 2585 173 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 5 + 2586 173 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 6 + 2587 173 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 7 + 2588 173 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 8 + 2589 173 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 9 + 2590 173 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 10 + 2591 173 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 11 + 2592 173 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 12 + 2593 173 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 13 + 2594 173 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 14 + 2595 173 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 15 + 2596 174 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 16 + 2597 174 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 17 + 2598 174 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 18 + 2599 174 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 19 + 2600 174 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 20 + 2601 174 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 21 + 2602 174 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 22 + 2603 174 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 23 + 2604 174 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 24 + 2605 174 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 25 + 2606 174 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 26 + 2607 174 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 27 + 2608 174 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 28 + 2609 174 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 29 + 2610 174 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 30 + 2611 175 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 31 + 2612 175 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 32 + 2613 175 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 33 + 2614 175 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 34 + 2615 175 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 35 + 2616 175 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 36 + 2617 175 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 37 + 2618 175 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 38 + 2619 175 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 39 + 2620 175 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 40 + 2621 175 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 41 + 2622 175 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 42 + 2623 175 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 43 + 2624 175 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 44 + 2625 175 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 45 + 2626 176 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 46 + 2627 176 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 47 + 2628 176 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 48 + 2629 176 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 49 + 2630 176 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 50 + 2631 176 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 51 + 2632 176 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 52 + 2633 176 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 53 + 2634 176 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 54 + 2635 176 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 55 + 2636 176 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 56 + 2637 176 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 57 + 2638 176 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 58 + 2639 176 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 59 + 2640 176 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 60 + 2641 177 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 1 + 2642 177 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 2 + 2643 177 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 3 + 2644 177 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 4 + 2645 177 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 5 + 2646 177 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 6 + 2647 177 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 7 + 2648 177 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 8 + 2649 177 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 9 + 2650 177 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 10 + 2651 177 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 11 + 2652 177 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 12 + 2653 177 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 13 + 2654 177 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 14 + 2655 177 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 15 + 2656 178 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 16 + 2657 178 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 17 + 2658 178 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 18 + 2659 178 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 19 + 2660 178 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 20 + 2661 178 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 21 + 2662 178 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 22 + 2663 178 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 23 + 2664 178 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 24 + 2665 178 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 25 + 2666 178 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 26 + 2667 178 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 27 + 2668 178 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 28 + 2669 178 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 29 + 2670 178 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 30 + 2671 179 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 31 + 2672 179 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 32 + 2673 179 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 33 + 2674 179 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 34 + 2675 179 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 35 + 2676 179 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 36 + 2677 179 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 37 + 2678 179 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 38 + 2679 179 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 39 + 2680 179 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 40 + 2681 179 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 41 + 2682 179 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 42 + 2683 179 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 43 + 2684 179 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 44 + 2685 179 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 45 + 2686 180 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 46 + 2687 180 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 47 + 2688 180 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 48 + 2689 180 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 49 + 2690 180 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 50 + 2691 180 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 51 + 2692 180 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 52 + 2693 180 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 53 + 2694 180 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 54 + 2695 180 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 55 + 2696 180 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 56 + 2697 180 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 57 + 2698 180 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 58 + 2699 180 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 59 + 2700 180 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 60 + 2701 181 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 1 + 2702 181 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 2 + 2703 181 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 3 + 2704 181 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 4 + 2705 181 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 5 + 2706 181 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 6 + 2707 181 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 7 + 2708 181 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 8 + 2709 181 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 9 + 2710 181 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 10 + 2711 181 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 11 + 2712 181 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 12 + 2713 181 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 13 + 2714 181 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 14 + 2715 181 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 15 + 2716 182 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 16 + 2717 182 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 17 + 2718 182 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 18 + 2719 182 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 19 + 2720 182 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 20 + 2721 182 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 21 + 2722 182 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 22 + 2723 182 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 23 + 2724 182 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 24 + 2725 182 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 25 + 2726 182 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 26 + 2727 182 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 27 + 2728 182 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 28 + 2729 182 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 29 + 2730 182 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 30 + 2731 183 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 31 + 2732 183 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 32 + 2733 183 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 33 + 2734 183 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 34 + 2735 183 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 35 + 2736 183 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 36 + 2737 183 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 37 + 2738 183 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 38 + 2739 183 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 39 + 2740 183 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 40 + 2741 183 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 41 + 2742 183 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 42 + 2743 183 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 43 + 2744 183 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 44 + 2745 183 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 45 + 2746 184 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 46 + 2747 184 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 47 + 2748 184 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 48 + 2749 184 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 49 + 2750 184 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 50 + 2751 184 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 51 + 2752 184 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 52 + 2753 184 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 53 + 2754 184 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 54 + 2755 184 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 55 + 2756 184 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 56 + 2757 184 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 57 + 2758 184 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 58 + 2759 184 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 59 + 2760 184 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 60 + 2761 185 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 1 + 2762 185 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 2 + 2763 185 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 3 + 2764 185 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 4 + 2765 185 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 5 + 2766 185 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 6 + 2767 185 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 7 + 2768 185 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 8 + 2769 185 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 9 + 2770 185 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 10 + 2771 185 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 11 + 2772 185 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 12 + 2773 185 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 13 + 2774 185 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 14 + 2775 185 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 15 + 2776 186 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 16 + 2777 186 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 17 + 2778 186 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 18 + 2779 186 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 19 + 2780 186 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 20 + 2781 186 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 21 + 2782 186 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 22 + 2783 186 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 23 + 2784 186 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 24 + 2785 186 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 25 + 2786 186 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 26 + 2787 186 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 27 + 2788 186 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 28 + 2789 186 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 29 + 2790 186 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 30 + 2791 187 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 31 + 2792 187 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 32 + 2793 187 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 33 + 2794 187 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 34 + 2795 187 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 35 + 2796 187 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 36 + 2797 187 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 37 + 2798 187 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 38 + 2799 187 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 39 + 2800 187 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 40 + 2801 187 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 41 + 2802 187 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 42 + 2803 187 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 43 + 2804 187 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 44 + 2805 187 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 45 + 2806 188 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 46 + 2807 188 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 47 + 2808 188 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 48 + 2809 188 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 49 + 2810 188 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 50 + 2811 188 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 51 + 2812 188 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 52 + 2813 188 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 53 + 2814 188 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 54 + 2815 188 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 55 + 2816 188 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 56 + 2817 188 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 57 + 2818 188 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 58 + 2819 188 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 59 + 2820 188 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 60 + 2821 189 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 1 + 2822 189 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 2 + 2823 189 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 3 + 2824 189 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 4 + 2825 189 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 5 + 2826 189 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 6 + 2827 189 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 7 + 2828 189 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 8 + 2829 189 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 9 + 2830 189 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 10 + 2831 189 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 11 + 2832 189 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 12 + 2833 189 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 13 + 2834 189 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 14 + 2835 189 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 15 + 2836 190 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 16 + 2837 190 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 17 + 2838 190 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 18 + 2839 190 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 19 + 2840 190 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 20 + 2841 190 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 21 + 2842 190 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 22 + 2843 190 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 23 + 2844 190 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 24 + 2845 190 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 25 + 2846 190 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 26 + 2847 190 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 27 + 2848 190 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 28 + 2849 190 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 29 + 2850 190 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 30 + 2851 191 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 31 + 2852 191 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 32 + 2853 191 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 33 + 2854 191 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 34 + 2855 191 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 35 + 2856 191 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 36 + 2857 191 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 37 + 2858 191 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 38 + 2859 191 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 39 + 2860 191 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 40 + 2861 191 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 41 + 2862 191 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 42 + 2863 191 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 43 + 2864 191 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 44 + 2865 191 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 45 + 2866 192 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 46 + 2867 192 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 47 + 2868 192 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 48 + 2869 192 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 49 + 2870 192 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 50 + 2871 192 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 51 + 2872 192 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 52 + 2873 192 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 53 + 2874 192 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 54 + 2875 192 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 55 + 2876 192 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 56 + 2877 192 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 57 + 2878 192 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 58 + 2879 192 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 59 + 2880 192 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 60 + 2881 193 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 1 + 2882 193 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 2 + 2883 193 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 3 + 2884 193 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 4 + 2885 193 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 5 + 2886 193 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 6 + 2887 193 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 7 + 2888 193 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 8 + 2889 193 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 9 + 2890 193 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 10 + 2891 193 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 11 + 2892 193 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 12 + 2893 193 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 13 + 2894 193 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 14 + 2895 193 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 15 + 2896 194 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 16 + 2897 194 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 17 + 2898 194 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 18 + 2899 194 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 19 + 2900 194 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 20 + 2901 194 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 21 + 2902 194 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 22 + 2903 194 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 23 + 2904 194 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 24 + 2905 194 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 25 + 2906 194 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 26 + 2907 194 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 27 + 2908 194 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 28 + 2909 194 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 29 + 2910 194 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 30 + 2911 195 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 31 + 2912 195 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 32 + 2913 195 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 33 + 2914 195 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 34 + 2915 195 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 35 + 2916 195 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 36 + 2917 195 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 37 + 2918 195 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 38 + 2919 195 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 39 + 2920 195 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 40 + 2921 195 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 41 + 2922 195 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 42 + 2923 195 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 43 + 2924 195 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 44 + 2925 195 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 45 + 2926 196 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 46 + 2927 196 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 47 + 2928 196 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 48 + 2929 196 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 49 + 2930 196 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 50 + 2931 196 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 51 + 2932 196 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 52 + 2933 196 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 53 + 2934 196 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 54 + 2935 196 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 55 + 2936 196 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 56 + 2937 196 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 57 + 2938 196 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 58 + 2939 196 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 59 + 2940 196 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 60 + 2941 197 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 1 + 2942 197 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 2 + 2943 197 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 3 + 2944 197 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 4 + 2945 197 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 5 + 2946 197 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 6 + 2947 197 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 7 + 2948 197 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 8 + 2949 197 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 9 + 2950 197 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 10 + 2951 197 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 11 + 2952 197 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 12 + 2953 197 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 13 + 2954 197 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 14 + 2955 197 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 15 + 2956 198 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 16 + 2957 198 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 17 + 2958 198 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 18 + 2959 198 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 19 + 2960 198 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 20 + 2961 198 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 21 + 2962 198 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 22 + 2963 198 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 23 + 2964 198 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 24 + 2965 198 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 25 + 2966 198 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 26 + 2967 198 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 27 + 2968 198 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 28 + 2969 198 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 29 + 2970 198 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 30 + 2971 199 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 31 + 2972 199 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 32 + 2973 199 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 33 + 2974 199 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 34 + 2975 199 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 35 + 2976 199 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 36 + 2977 199 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 37 + 2978 199 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 38 + 2979 199 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 39 + 2980 199 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 40 + 2981 199 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 41 + 2982 199 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 42 + 2983 199 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 43 + 2984 199 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 44 + 2985 199 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 45 + 2986 200 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 46 + 2987 200 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 47 + 2988 200 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 48 + 2989 200 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 49 + 2990 200 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 50 + 2991 200 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 51 + 2992 200 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 52 + 2993 200 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 53 + 2994 200 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 54 + 2995 200 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 55 + 2996 200 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 56 + 2997 200 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 57 + 2998 200 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 58 + 2999 200 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 59 + 3000 200 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 60 + 3001 201 1 Au 1 6 0 0 1 F s 6.557 0 0 2 1 + 3002 201 1 Au 2 6 0 0 2 F s 4.181 0 0 2 2 + 3003 201 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 3 + 3004 201 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 4 + 3005 201 1 Au 5 6 1 1 1 F px 6.893 0 0 2 5 + 3006 201 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 6 + 3007 201 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 7 + 3008 201 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 8 + 3009 201 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 9 + 3010 201 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 10 + 3011 201 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 11 + 3012 201 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 12 + 3013 201 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 13 + 3014 201 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 14 + 3015 201 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 15 + 3016 202 1 Au 1 6 0 0 1 F s 6.557 0 0 2 16 + 3017 202 1 Au 2 6 0 0 2 F s 4.181 0 0 2 17 + 3018 202 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 18 + 3019 202 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 19 + 3020 202 1 Au 5 6 1 1 1 F px 6.893 0 0 2 20 + 3021 202 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 21 + 3022 202 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 22 + 3023 202 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 23 + 3024 202 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 24 + 3025 202 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 25 + 3026 202 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 26 + 3027 202 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 27 + 3028 202 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 28 + 3029 202 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 29 + 3030 202 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 30 + 3031 203 1 Au 1 6 0 0 1 F s 6.557 0 0 2 31 + 3032 203 1 Au 2 6 0 0 2 F s 4.181 0 0 2 32 + 3033 203 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 33 + 3034 203 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 34 + 3035 203 1 Au 5 6 1 1 1 F px 6.893 0 0 2 35 + 3036 203 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 36 + 3037 203 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 37 + 3038 203 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 38 + 3039 203 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 39 + 3040 203 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 40 + 3041 203 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 41 + 3042 203 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 42 + 3043 203 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 43 + 3044 203 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 44 + 3045 203 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 45 + 3046 204 1 Au 1 6 0 0 1 F s 6.557 0 0 2 46 + 3047 204 1 Au 2 6 0 0 2 F s 4.181 0 0 2 47 + 3048 204 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 48 + 3049 204 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 49 + 3050 204 1 Au 5 6 1 1 1 F px 6.893 0 0 2 50 + 3051 204 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 51 + 3052 204 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 52 + 3053 204 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 53 + 3054 204 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 54 + 3055 204 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 55 + 3056 204 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 56 + 3057 204 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 57 + 3058 204 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 58 + 3059 204 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 59 + 3060 204 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 60 + 3061 205 1 Au 1 6 0 0 1 F s 6.557 1 0 2 1 + 3062 205 1 Au 2 6 0 0 2 F s 4.181 1 0 2 2 + 3063 205 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 3 + 3064 205 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 4 + 3065 205 1 Au 5 6 1 1 1 F px 6.893 1 0 2 5 + 3066 205 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 6 + 3067 205 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 7 + 3068 205 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 8 + 3069 205 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 9 + 3070 205 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 10 + 3071 205 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 11 + 3072 205 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 12 + 3073 205 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 13 + 3074 205 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 14 + 3075 205 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 15 + 3076 206 1 Au 1 6 0 0 1 F s 6.557 1 0 2 16 + 3077 206 1 Au 2 6 0 0 2 F s 4.181 1 0 2 17 + 3078 206 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 18 + 3079 206 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 19 + 3080 206 1 Au 5 6 1 1 1 F px 6.893 1 0 2 20 + 3081 206 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 21 + 3082 206 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 22 + 3083 206 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 23 + 3084 206 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 24 + 3085 206 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 25 + 3086 206 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 26 + 3087 206 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 27 + 3088 206 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 28 + 3089 206 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 29 + 3090 206 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 30 + 3091 207 1 Au 1 6 0 0 1 F s 6.557 1 0 2 31 + 3092 207 1 Au 2 6 0 0 2 F s 4.181 1 0 2 32 + 3093 207 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 33 + 3094 207 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 34 + 3095 207 1 Au 5 6 1 1 1 F px 6.893 1 0 2 35 + 3096 207 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 36 + 3097 207 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 37 + 3098 207 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 38 + 3099 207 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 39 + 3100 207 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 40 + 3101 207 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 41 + 3102 207 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 42 + 3103 207 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 43 + 3104 207 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 44 + 3105 207 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 45 + 3106 208 1 Au 1 6 0 0 1 F s 6.557 1 0 2 46 + 3107 208 1 Au 2 6 0 0 2 F s 4.181 1 0 2 47 + 3108 208 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 48 + 3109 208 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 49 + 3110 208 1 Au 5 6 1 1 1 F px 6.893 1 0 2 50 + 3111 208 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 51 + 3112 208 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 52 + 3113 208 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 53 + 3114 208 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 54 + 3115 208 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 55 + 3116 208 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 56 + 3117 208 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 57 + 3118 208 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 58 + 3119 208 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 59 + 3120 208 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 60 + 3121 209 1 Au 1 6 0 0 1 F s 6.557 2 0 2 1 + 3122 209 1 Au 2 6 0 0 2 F s 4.181 2 0 2 2 + 3123 209 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 3 + 3124 209 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 4 + 3125 209 1 Au 5 6 1 1 1 F px 6.893 2 0 2 5 + 3126 209 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 6 + 3127 209 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 7 + 3128 209 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 8 + 3129 209 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 9 + 3130 209 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 10 + 3131 209 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 11 + 3132 209 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 12 + 3133 209 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 13 + 3134 209 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 14 + 3135 209 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 15 + 3136 210 1 Au 1 6 0 0 1 F s 6.557 2 0 2 16 + 3137 210 1 Au 2 6 0 0 2 F s 4.181 2 0 2 17 + 3138 210 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 18 + 3139 210 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 19 + 3140 210 1 Au 5 6 1 1 1 F px 6.893 2 0 2 20 + 3141 210 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 21 + 3142 210 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 22 + 3143 210 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 23 + 3144 210 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 24 + 3145 210 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 25 + 3146 210 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 26 + 3147 210 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 27 + 3148 210 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 28 + 3149 210 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 29 + 3150 210 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 30 + 3151 211 1 Au 1 6 0 0 1 F s 6.557 2 0 2 31 + 3152 211 1 Au 2 6 0 0 2 F s 4.181 2 0 2 32 + 3153 211 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 33 + 3154 211 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 34 + 3155 211 1 Au 5 6 1 1 1 F px 6.893 2 0 2 35 + 3156 211 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 36 + 3157 211 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 37 + 3158 211 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 38 + 3159 211 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 39 + 3160 211 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 40 + 3161 211 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 41 + 3162 211 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 42 + 3163 211 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 43 + 3164 211 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 44 + 3165 211 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 45 + 3166 212 1 Au 1 6 0 0 1 F s 6.557 2 0 2 46 + 3167 212 1 Au 2 6 0 0 2 F s 4.181 2 0 2 47 + 3168 212 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 48 + 3169 212 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 49 + 3170 212 1 Au 5 6 1 1 1 F px 6.893 2 0 2 50 + 3171 212 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 51 + 3172 212 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 52 + 3173 212 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 53 + 3174 212 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 54 + 3175 212 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 55 + 3176 212 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 56 + 3177 212 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 57 + 3178 212 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 58 + 3179 212 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 59 + 3180 212 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 60 + 3181 213 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 1 + 3182 213 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 2 + 3183 213 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 3 + 3184 213 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 4 + 3185 213 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 5 + 3186 213 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 6 + 3187 213 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 7 + 3188 213 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 8 + 3189 213 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 9 + 3190 213 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 10 + 3191 213 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 11 + 3192 213 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 12 + 3193 213 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 13 + 3194 213 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 14 + 3195 213 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 15 + 3196 214 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 16 + 3197 214 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 17 + 3198 214 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 18 + 3199 214 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 19 + 3200 214 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 20 + 3201 214 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 21 + 3202 214 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 22 + 3203 214 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 23 + 3204 214 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 24 + 3205 214 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 25 + 3206 214 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 26 + 3207 214 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 27 + 3208 214 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 28 + 3209 214 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 29 + 3210 214 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 30 + 3211 215 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 31 + 3212 215 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 32 + 3213 215 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 33 + 3214 215 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 34 + 3215 215 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 35 + 3216 215 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 36 + 3217 215 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 37 + 3218 215 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 38 + 3219 215 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 39 + 3220 215 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 40 + 3221 215 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 41 + 3222 215 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 42 + 3223 215 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 43 + 3224 215 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 44 + 3225 215 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 45 + 3226 216 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 46 + 3227 216 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 47 + 3228 216 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 48 + 3229 216 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 49 + 3230 216 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 50 + 3231 216 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 51 + 3232 216 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 52 + 3233 216 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 53 + 3234 216 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 54 + 3235 216 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 55 + 3236 216 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 56 + 3237 216 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 57 + 3238 216 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 58 + 3239 216 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 59 + 3240 216 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 60 + 3241 217 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 1 + 3242 217 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 2 + 3243 217 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 3 + 3244 217 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 4 + 3245 217 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 5 + 3246 217 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 6 + 3247 217 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 7 + 3248 217 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 8 + 3249 217 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 9 + 3250 217 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 10 + 3251 217 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 11 + 3252 217 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 12 + 3253 217 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 13 + 3254 217 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 14 + 3255 217 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 15 + 3256 218 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 16 + 3257 218 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 17 + 3258 218 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 18 + 3259 218 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 19 + 3260 218 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 20 + 3261 218 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 21 + 3262 218 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 22 + 3263 218 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 23 + 3264 218 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 24 + 3265 218 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 25 + 3266 218 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 26 + 3267 218 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 27 + 3268 218 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 28 + 3269 218 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 29 + 3270 218 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 30 + 3271 219 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 31 + 3272 219 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 32 + 3273 219 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 33 + 3274 219 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 34 + 3275 219 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 35 + 3276 219 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 36 + 3277 219 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 37 + 3278 219 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 38 + 3279 219 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 39 + 3280 219 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 40 + 3281 219 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 41 + 3282 219 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 42 + 3283 219 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 43 + 3284 219 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 44 + 3285 219 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 45 + 3286 220 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 46 + 3287 220 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 47 + 3288 220 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 48 + 3289 220 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 49 + 3290 220 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 50 + 3291 220 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 51 + 3292 220 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 52 + 3293 220 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 53 + 3294 220 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 54 + 3295 220 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 55 + 3296 220 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 56 + 3297 220 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 57 + 3298 220 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 58 + 3299 220 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 59 + 3300 220 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 60 + 3301 221 1 Au 1 6 0 0 1 F s 6.557 0 1 2 1 + 3302 221 1 Au 2 6 0 0 2 F s 4.181 0 1 2 2 + 3303 221 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 3 + 3304 221 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 4 + 3305 221 1 Au 5 6 1 1 1 F px 6.893 0 1 2 5 + 3306 221 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 6 + 3307 221 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 7 + 3308 221 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 8 + 3309 221 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 9 + 3310 221 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 10 + 3311 221 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 11 + 3312 221 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 12 + 3313 221 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 13 + 3314 221 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 14 + 3315 221 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 15 + 3316 222 1 Au 1 6 0 0 1 F s 6.557 0 1 2 16 + 3317 222 1 Au 2 6 0 0 2 F s 4.181 0 1 2 17 + 3318 222 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 18 + 3319 222 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 19 + 3320 222 1 Au 5 6 1 1 1 F px 6.893 0 1 2 20 + 3321 222 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 21 + 3322 222 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 22 + 3323 222 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 23 + 3324 222 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 24 + 3325 222 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 25 + 3326 222 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 26 + 3327 222 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 27 + 3328 222 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 28 + 3329 222 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 29 + 3330 222 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 30 + 3331 223 1 Au 1 6 0 0 1 F s 6.557 0 1 2 31 + 3332 223 1 Au 2 6 0 0 2 F s 4.181 0 1 2 32 + 3333 223 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 33 + 3334 223 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 34 + 3335 223 1 Au 5 6 1 1 1 F px 6.893 0 1 2 35 + 3336 223 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 36 + 3337 223 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 37 + 3338 223 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 38 + 3339 223 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 39 + 3340 223 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 40 + 3341 223 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 41 + 3342 223 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 42 + 3343 223 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 43 + 3344 223 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 44 + 3345 223 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 45 + 3346 224 1 Au 1 6 0 0 1 F s 6.557 0 1 2 46 + 3347 224 1 Au 2 6 0 0 2 F s 4.181 0 1 2 47 + 3348 224 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 48 + 3349 224 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 49 + 3350 224 1 Au 5 6 1 1 1 F px 6.893 0 1 2 50 + 3351 224 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 51 + 3352 224 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 52 + 3353 224 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 53 + 3354 224 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 54 + 3355 224 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 55 + 3356 224 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 56 + 3357 224 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 57 + 3358 224 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 58 + 3359 224 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 59 + 3360 224 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 60 + 3361 225 1 Au 1 6 0 0 1 F s 6.557 1 1 2 1 + 3362 225 1 Au 2 6 0 0 2 F s 4.181 1 1 2 2 + 3363 225 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 3 + 3364 225 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 4 + 3365 225 1 Au 5 6 1 1 1 F px 6.893 1 1 2 5 + 3366 225 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 6 + 3367 225 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 7 + 3368 225 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 8 + 3369 225 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 9 + 3370 225 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 10 + 3371 225 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 11 + 3372 225 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 12 + 3373 225 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 13 + 3374 225 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 14 + 3375 225 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 15 + 3376 226 1 Au 1 6 0 0 1 F s 6.557 1 1 2 16 + 3377 226 1 Au 2 6 0 0 2 F s 4.181 1 1 2 17 + 3378 226 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 18 + 3379 226 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 19 + 3380 226 1 Au 5 6 1 1 1 F px 6.893 1 1 2 20 + 3381 226 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 21 + 3382 226 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 22 + 3383 226 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 23 + 3384 226 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 24 + 3385 226 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 25 + 3386 226 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 26 + 3387 226 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 27 + 3388 226 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 28 + 3389 226 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 29 + 3390 226 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 30 + 3391 227 1 Au 1 6 0 0 1 F s 6.557 1 1 2 31 + 3392 227 1 Au 2 6 0 0 2 F s 4.181 1 1 2 32 + 3393 227 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 33 + 3394 227 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 34 + 3395 227 1 Au 5 6 1 1 1 F px 6.893 1 1 2 35 + 3396 227 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 36 + 3397 227 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 37 + 3398 227 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 38 + 3399 227 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 39 + 3400 227 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 40 + 3401 227 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 41 + 3402 227 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 42 + 3403 227 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 43 + 3404 227 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 44 + 3405 227 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 45 + 3406 228 1 Au 1 6 0 0 1 F s 6.557 1 1 2 46 + 3407 228 1 Au 2 6 0 0 2 F s 4.181 1 1 2 47 + 3408 228 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 48 + 3409 228 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 49 + 3410 228 1 Au 5 6 1 1 1 F px 6.893 1 1 2 50 + 3411 228 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 51 + 3412 228 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 52 + 3413 228 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 53 + 3414 228 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 54 + 3415 228 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 55 + 3416 228 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 56 + 3417 228 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 57 + 3418 228 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 58 + 3419 228 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 59 + 3420 228 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 60 + 3421 229 1 Au 1 6 0 0 1 F s 6.557 2 1 2 1 + 3422 229 1 Au 2 6 0 0 2 F s 4.181 2 1 2 2 + 3423 229 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 3 + 3424 229 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 4 + 3425 229 1 Au 5 6 1 1 1 F px 6.893 2 1 2 5 + 3426 229 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 6 + 3427 229 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 7 + 3428 229 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 8 + 3429 229 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 9 + 3430 229 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 10 + 3431 229 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 11 + 3432 229 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 12 + 3433 229 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 13 + 3434 229 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 14 + 3435 229 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 15 + 3436 230 1 Au 1 6 0 0 1 F s 6.557 2 1 2 16 + 3437 230 1 Au 2 6 0 0 2 F s 4.181 2 1 2 17 + 3438 230 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 18 + 3439 230 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 19 + 3440 230 1 Au 5 6 1 1 1 F px 6.893 2 1 2 20 + 3441 230 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 21 + 3442 230 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 22 + 3443 230 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 23 + 3444 230 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 24 + 3445 230 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 25 + 3446 230 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 26 + 3447 230 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 27 + 3448 230 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 28 + 3449 230 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 29 + 3450 230 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 30 + 3451 231 1 Au 1 6 0 0 1 F s 6.557 2 1 2 31 + 3452 231 1 Au 2 6 0 0 2 F s 4.181 2 1 2 32 + 3453 231 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 33 + 3454 231 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 34 + 3455 231 1 Au 5 6 1 1 1 F px 6.893 2 1 2 35 + 3456 231 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 36 + 3457 231 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 37 + 3458 231 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 38 + 3459 231 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 39 + 3460 231 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 40 + 3461 231 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 41 + 3462 231 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 42 + 3463 231 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 43 + 3464 231 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 44 + 3465 231 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 45 + 3466 232 1 Au 1 6 0 0 1 F s 6.557 2 1 2 46 + 3467 232 1 Au 2 6 0 0 2 F s 4.181 2 1 2 47 + 3468 232 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 48 + 3469 232 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 49 + 3470 232 1 Au 5 6 1 1 1 F px 6.893 2 1 2 50 + 3471 232 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 51 + 3472 232 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 52 + 3473 232 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 53 + 3474 232 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 54 + 3475 232 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 55 + 3476 232 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 56 + 3477 232 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 57 + 3478 232 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 58 + 3479 232 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 59 + 3480 232 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 60 + 3481 233 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 1 + 3482 233 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 2 + 3483 233 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 3 + 3484 233 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 4 + 3485 233 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 5 + 3486 233 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 6 + 3487 233 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 7 + 3488 233 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 8 + 3489 233 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 9 + 3490 233 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 10 + 3491 233 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 11 + 3492 233 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 12 + 3493 233 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 13 + 3494 233 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 14 + 3495 233 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 15 + 3496 234 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 16 + 3497 234 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 17 + 3498 234 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 18 + 3499 234 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 19 + 3500 234 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 20 + 3501 234 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 21 + 3502 234 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 22 + 3503 234 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 23 + 3504 234 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 24 + 3505 234 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 25 + 3506 234 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 26 + 3507 234 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 27 + 3508 234 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 28 + 3509 234 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 29 + 3510 234 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 30 + 3511 235 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 31 + 3512 235 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 32 + 3513 235 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 33 + 3514 235 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 34 + 3515 235 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 35 + 3516 235 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 36 + 3517 235 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 37 + 3518 235 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 38 + 3519 235 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 39 + 3520 235 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 40 + 3521 235 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 41 + 3522 235 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 42 + 3523 235 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 43 + 3524 235 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 44 + 3525 235 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 45 + 3526 236 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 46 + 3527 236 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 47 + 3528 236 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 48 + 3529 236 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 49 + 3530 236 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 50 + 3531 236 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 51 + 3532 236 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 52 + 3533 236 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 53 + 3534 236 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 54 + 3535 236 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 55 + 3536 236 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 56 + 3537 236 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 57 + 3538 236 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 58 + 3539 236 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 59 + 3540 236 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 60 + 3541 237 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 1 + 3542 237 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 2 + 3543 237 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 3 + 3544 237 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 4 + 3545 237 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 5 + 3546 237 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 6 + 3547 237 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 7 + 3548 237 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 8 + 3549 237 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 9 + 3550 237 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 10 + 3551 237 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 11 + 3552 237 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 12 + 3553 237 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 13 + 3554 237 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 14 + 3555 237 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 15 + 3556 238 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 16 + 3557 238 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 17 + 3558 238 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 18 + 3559 238 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 19 + 3560 238 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 20 + 3561 238 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 21 + 3562 238 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 22 + 3563 238 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 23 + 3564 238 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 24 + 3565 238 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 25 + 3566 238 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 26 + 3567 238 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 27 + 3568 238 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 28 + 3569 238 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 29 + 3570 238 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 30 + 3571 239 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 31 + 3572 239 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 32 + 3573 239 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 33 + 3574 239 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 34 + 3575 239 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 35 + 3576 239 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 36 + 3577 239 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 37 + 3578 239 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 38 + 3579 239 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 39 + 3580 239 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 40 + 3581 239 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 41 + 3582 239 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 42 + 3583 239 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 43 + 3584 239 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 44 + 3585 239 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 45 + 3586 240 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 46 + 3587 240 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 47 + 3588 240 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 48 + 3589 240 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 49 + 3590 240 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 50 + 3591 240 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 51 + 3592 240 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 52 + 3593 240 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 53 + 3594 240 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 54 + 3595 240 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 55 + 3596 240 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 56 + 3597 240 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 57 + 3598 240 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 58 + 3599 240 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 59 + 3600 240 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 60 + 3601 241 1 Au 1 6 0 0 1 F s 6.557 0 2 2 1 + 3602 241 1 Au 2 6 0 0 2 F s 4.181 0 2 2 2 + 3603 241 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 3 + 3604 241 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 4 + 3605 241 1 Au 5 6 1 1 1 F px 6.893 0 2 2 5 + 3606 241 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 6 + 3607 241 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 7 + 3608 241 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 8 + 3609 241 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 9 + 3610 241 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 10 + 3611 241 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 11 + 3612 241 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 12 + 3613 241 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 13 + 3614 241 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 14 + 3615 241 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 15 + 3616 242 1 Au 1 6 0 0 1 F s 6.557 0 2 2 16 + 3617 242 1 Au 2 6 0 0 2 F s 4.181 0 2 2 17 + 3618 242 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 18 + 3619 242 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 19 + 3620 242 1 Au 5 6 1 1 1 F px 6.893 0 2 2 20 + 3621 242 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 21 + 3622 242 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 22 + 3623 242 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 23 + 3624 242 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 24 + 3625 242 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 25 + 3626 242 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 26 + 3627 242 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 27 + 3628 242 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 28 + 3629 242 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 29 + 3630 242 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 30 + 3631 243 1 Au 1 6 0 0 1 F s 6.557 0 2 2 31 + 3632 243 1 Au 2 6 0 0 2 F s 4.181 0 2 2 32 + 3633 243 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 33 + 3634 243 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 34 + 3635 243 1 Au 5 6 1 1 1 F px 6.893 0 2 2 35 + 3636 243 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 36 + 3637 243 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 37 + 3638 243 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 38 + 3639 243 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 39 + 3640 243 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 40 + 3641 243 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 41 + 3642 243 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 42 + 3643 243 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 43 + 3644 243 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 44 + 3645 243 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 45 + 3646 244 1 Au 1 6 0 0 1 F s 6.557 0 2 2 46 + 3647 244 1 Au 2 6 0 0 2 F s 4.181 0 2 2 47 + 3648 244 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 48 + 3649 244 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 49 + 3650 244 1 Au 5 6 1 1 1 F px 6.893 0 2 2 50 + 3651 244 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 51 + 3652 244 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 52 + 3653 244 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 53 + 3654 244 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 54 + 3655 244 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 55 + 3656 244 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 56 + 3657 244 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 57 + 3658 244 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 58 + 3659 244 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 59 + 3660 244 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 60 + 3661 245 1 Au 1 6 0 0 1 F s 6.557 1 2 2 1 + 3662 245 1 Au 2 6 0 0 2 F s 4.181 1 2 2 2 + 3663 245 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 3 + 3664 245 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 4 + 3665 245 1 Au 5 6 1 1 1 F px 6.893 1 2 2 5 + 3666 245 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 6 + 3667 245 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 7 + 3668 245 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 8 + 3669 245 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 9 + 3670 245 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 10 + 3671 245 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 11 + 3672 245 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 12 + 3673 245 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 13 + 3674 245 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 14 + 3675 245 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 15 + 3676 246 1 Au 1 6 0 0 1 F s 6.557 1 2 2 16 + 3677 246 1 Au 2 6 0 0 2 F s 4.181 1 2 2 17 + 3678 246 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 18 + 3679 246 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 19 + 3680 246 1 Au 5 6 1 1 1 F px 6.893 1 2 2 20 + 3681 246 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 21 + 3682 246 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 22 + 3683 246 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 23 + 3684 246 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 24 + 3685 246 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 25 + 3686 246 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 26 + 3687 246 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 27 + 3688 246 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 28 + 3689 246 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 29 + 3690 246 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 30 + 3691 247 1 Au 1 6 0 0 1 F s 6.557 1 2 2 31 + 3692 247 1 Au 2 6 0 0 2 F s 4.181 1 2 2 32 + 3693 247 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 33 + 3694 247 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 34 + 3695 247 1 Au 5 6 1 1 1 F px 6.893 1 2 2 35 + 3696 247 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 36 + 3697 247 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 37 + 3698 247 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 38 + 3699 247 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 39 + 3700 247 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 40 + 3701 247 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 41 + 3702 247 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 42 + 3703 247 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 43 + 3704 247 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 44 + 3705 247 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 45 + 3706 248 1 Au 1 6 0 0 1 F s 6.557 1 2 2 46 + 3707 248 1 Au 2 6 0 0 2 F s 4.181 1 2 2 47 + 3708 248 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 48 + 3709 248 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 49 + 3710 248 1 Au 5 6 1 1 1 F px 6.893 1 2 2 50 + 3711 248 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 51 + 3712 248 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 52 + 3713 248 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 53 + 3714 248 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 54 + 3715 248 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 55 + 3716 248 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 56 + 3717 248 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 57 + 3718 248 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 58 + 3719 248 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 59 + 3720 248 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 60 + 3721 249 1 Au 1 6 0 0 1 F s 6.557 2 2 2 1 + 3722 249 1 Au 2 6 0 0 2 F s 4.181 2 2 2 2 + 3723 249 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 3 + 3724 249 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 4 + 3725 249 1 Au 5 6 1 1 1 F px 6.893 2 2 2 5 + 3726 249 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 6 + 3727 249 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 7 + 3728 249 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 8 + 3729 249 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 9 + 3730 249 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 10 + 3731 249 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 11 + 3732 249 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 12 + 3733 249 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 13 + 3734 249 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 14 + 3735 249 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 15 + 3736 250 1 Au 1 6 0 0 1 F s 6.557 2 2 2 16 + 3737 250 1 Au 2 6 0 0 2 F s 4.181 2 2 2 17 + 3738 250 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 18 + 3739 250 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 19 + 3740 250 1 Au 5 6 1 1 1 F px 6.893 2 2 2 20 + 3741 250 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 21 + 3742 250 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 22 + 3743 250 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 23 + 3744 250 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 24 + 3745 250 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 25 + 3746 250 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 26 + 3747 250 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 27 + 3748 250 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 28 + 3749 250 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 29 + 3750 250 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 30 + 3751 251 1 Au 1 6 0 0 1 F s 6.557 2 2 2 31 + 3752 251 1 Au 2 6 0 0 2 F s 4.181 2 2 2 32 + 3753 251 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 33 + 3754 251 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 34 + 3755 251 1 Au 5 6 1 1 1 F px 6.893 2 2 2 35 + 3756 251 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 36 + 3757 251 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 37 + 3758 251 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 38 + 3759 251 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 39 + 3760 251 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 40 + 3761 251 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 41 + 3762 251 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 42 + 3763 251 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 43 + 3764 251 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 44 + 3765 251 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 45 + 3766 252 1 Au 1 6 0 0 1 F s 6.557 2 2 2 46 + 3767 252 1 Au 2 6 0 0 2 F s 4.181 2 2 2 47 + 3768 252 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 48 + 3769 252 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 49 + 3770 252 1 Au 5 6 1 1 1 F px 6.893 2 2 2 50 + 3771 252 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 51 + 3772 252 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 52 + 3773 252 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 53 + 3774 252 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 54 + 3775 252 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 55 + 3776 252 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 56 + 3777 252 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 57 + 3778 252 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 58 + 3779 252 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 59 + 3780 252 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 60 + 3781 253 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 1 + 3782 253 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 2 + 3783 253 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 3 + 3784 253 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 4 + 3785 253 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 5 + 3786 253 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 6 + 3787 253 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 7 + 3788 253 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 8 + 3789 253 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 9 + 3790 253 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 10 + 3791 253 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 11 + 3792 253 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 12 + 3793 253 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 13 + 3794 253 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 14 + 3795 253 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 15 + 3796 254 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 16 + 3797 254 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 17 + 3798 254 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 18 + 3799 254 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 19 + 3800 254 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 20 + 3801 254 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 21 + 3802 254 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 22 + 3803 254 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 23 + 3804 254 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 24 + 3805 254 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 25 + 3806 254 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 26 + 3807 254 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 27 + 3808 254 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 28 + 3809 254 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 29 + 3810 254 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 30 + 3811 255 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 31 + 3812 255 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 32 + 3813 255 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 33 + 3814 255 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 34 + 3815 255 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 35 + 3816 255 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 36 + 3817 255 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 37 + 3818 255 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 38 + 3819 255 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 39 + 3820 255 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 40 + 3821 255 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 41 + 3822 255 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 42 + 3823 255 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 43 + 3824 255 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 44 + 3825 255 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 45 + 3826 256 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 46 + 3827 256 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 47 + 3828 256 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 48 + 3829 256 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 49 + 3830 256 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 50 + 3831 256 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 51 + 3832 256 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 52 + 3833 256 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 53 + 3834 256 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 54 + 3835 256 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 55 + 3836 256 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 56 + 3837 256 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 57 + 3838 256 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 58 + 3839 256 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 59 + 3840 256 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 60 + 3841 257 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 1 + 3842 257 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 2 + 3843 257 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 3 + 3844 257 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 4 + 3845 257 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 5 + 3846 257 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 6 + 3847 257 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 7 + 3848 257 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 8 + 3849 257 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 9 + 3850 257 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 10 + 3851 257 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 11 + 3852 257 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 12 + 3853 257 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 13 + 3854 257 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 14 + 3855 257 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 15 + 3856 258 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 16 + 3857 258 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 17 + 3858 258 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 18 + 3859 258 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 19 + 3860 258 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 20 + 3861 258 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 21 + 3862 258 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 22 + 3863 258 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 23 + 3864 258 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 24 + 3865 258 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 25 + 3866 258 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 26 + 3867 258 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 27 + 3868 258 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 28 + 3869 258 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 29 + 3870 258 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 30 + 3871 259 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 31 + 3872 259 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 32 + 3873 259 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 33 + 3874 259 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 34 + 3875 259 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 35 + 3876 259 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 36 + 3877 259 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 37 + 3878 259 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 38 + 3879 259 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 39 + 3880 259 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 40 + 3881 259 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 41 + 3882 259 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 42 + 3883 259 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 43 + 3884 259 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 44 + 3885 259 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 45 + 3886 260 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 46 + 3887 260 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 47 + 3888 260 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 48 + 3889 260 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 49 + 3890 260 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 50 + 3891 260 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 51 + 3892 260 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 52 + 3893 260 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 53 + 3894 260 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 54 + 3895 260 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 55 + 3896 260 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 56 + 3897 260 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 57 + 3898 260 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 58 + 3899 260 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 59 + 3900 260 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 60 + 3901 261 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 1 + 3902 261 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 2 + 3903 261 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 3 + 3904 261 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 4 + 3905 261 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 5 + 3906 261 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 6 + 3907 261 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 7 + 3908 261 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 8 + 3909 261 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 9 + 3910 261 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 10 + 3911 261 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 11 + 3912 261 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 12 + 3913 261 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 13 + 3914 261 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 14 + 3915 261 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 15 + 3916 262 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 16 + 3917 262 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 17 + 3918 262 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 18 + 3919 262 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 19 + 3920 262 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 20 + 3921 262 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 21 + 3922 262 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 22 + 3923 262 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 23 + 3924 262 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 24 + 3925 262 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 25 + 3926 262 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 26 + 3927 262 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 27 + 3928 262 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 28 + 3929 262 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 29 + 3930 262 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 30 + 3931 263 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 31 + 3932 263 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 32 + 3933 263 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 33 + 3934 263 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 34 + 3935 263 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 35 + 3936 263 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 36 + 3937 263 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 37 + 3938 263 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 38 + 3939 263 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 39 + 3940 263 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 40 + 3941 263 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 41 + 3942 263 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 42 + 3943 263 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 43 + 3944 263 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 44 + 3945 263 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 45 + 3946 264 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 46 + 3947 264 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 47 + 3948 264 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 48 + 3949 264 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 49 + 3950 264 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 50 + 3951 264 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 51 + 3952 264 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 52 + 3953 264 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 53 + 3954 264 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 54 + 3955 264 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 55 + 3956 264 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 56 + 3957 264 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 57 + 3958 264 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 58 + 3959 264 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 59 + 3960 264 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 60 + 3961 265 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 1 + 3962 265 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 2 + 3963 265 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 3 + 3964 265 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 4 + 3965 265 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 5 + 3966 265 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 6 + 3967 265 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 7 + 3968 265 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 8 + 3969 265 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 9 + 3970 265 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 10 + 3971 265 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 11 + 3972 265 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 12 + 3973 265 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 13 + 3974 265 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 14 + 3975 265 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 15 + 3976 266 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 16 + 3977 266 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 17 + 3978 266 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 18 + 3979 266 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 19 + 3980 266 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 20 + 3981 266 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 21 + 3982 266 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 22 + 3983 266 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 23 + 3984 266 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 24 + 3985 266 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 25 + 3986 266 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 26 + 3987 266 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 27 + 3988 266 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 28 + 3989 266 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 29 + 3990 266 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 30 + 3991 267 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 31 + 3992 267 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 32 + 3993 267 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 33 + 3994 267 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 34 + 3995 267 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 35 + 3996 267 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 36 + 3997 267 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 37 + 3998 267 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 38 + 3999 267 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 39 + 4000 267 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 40 + 4001 267 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 41 + 4002 267 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 42 + 4003 267 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 43 + 4004 267 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 44 + 4005 267 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 45 + 4006 268 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 46 + 4007 268 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 47 + 4008 268 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 48 + 4009 268 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 49 + 4010 268 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 50 + 4011 268 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 51 + 4012 268 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 52 + 4013 268 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 53 + 4014 268 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 54 + 4015 268 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 55 + 4016 268 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 56 + 4017 268 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 57 + 4018 268 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 58 + 4019 268 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 59 + 4020 268 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 60 + 4021 269 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 1 + 4022 269 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 2 + 4023 269 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 3 + 4024 269 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 4 + 4025 269 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 5 + 4026 269 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 6 + 4027 269 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 7 + 4028 269 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 8 + 4029 269 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 9 + 4030 269 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 10 + 4031 269 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 11 + 4032 269 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 12 + 4033 269 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 13 + 4034 269 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 14 + 4035 269 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 15 + 4036 270 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 16 + 4037 270 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 17 + 4038 270 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 18 + 4039 270 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 19 + 4040 270 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 20 + 4041 270 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 21 + 4042 270 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 22 + 4043 270 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 23 + 4044 270 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 24 + 4045 270 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 25 + 4046 270 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 26 + 4047 270 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 27 + 4048 270 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 28 + 4049 270 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 29 + 4050 270 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 30 + 4051 271 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 31 + 4052 271 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 32 + 4053 271 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 33 + 4054 271 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 34 + 4055 271 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 35 + 4056 271 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 36 + 4057 271 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 37 + 4058 271 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 38 + 4059 271 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 39 + 4060 271 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 40 + 4061 271 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 41 + 4062 271 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 42 + 4063 271 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 43 + 4064 271 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 44 + 4065 271 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 45 + 4066 272 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 46 + 4067 272 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 47 + 4068 272 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 48 + 4069 272 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 49 + 4070 272 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 50 + 4071 272 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 51 + 4072 272 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 52 + 4073 272 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 53 + 4074 272 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 54 + 4075 272 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 55 + 4076 272 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 56 + 4077 272 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 57 + 4078 272 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 58 + 4079 272 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 59 + 4080 272 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 60 + 4081 273 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 1 + 4082 273 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 2 + 4083 273 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 3 + 4084 273 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 4 + 4085 273 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 5 + 4086 273 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 6 + 4087 273 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 7 + 4088 273 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 8 + 4089 273 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 9 + 4090 273 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 10 + 4091 273 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 11 + 4092 273 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 12 + 4093 273 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 13 + 4094 273 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 14 + 4095 273 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 15 + 4096 274 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 16 + 4097 274 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 17 + 4098 274 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 18 + 4099 274 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 19 + 4100 274 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 20 + 4101 274 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 21 + 4102 274 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 22 + 4103 274 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 23 + 4104 274 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 24 + 4105 274 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 25 + 4106 274 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 26 + 4107 274 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 27 + 4108 274 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 28 + 4109 274 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 29 + 4110 274 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 30 + 4111 275 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 31 + 4112 275 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 32 + 4113 275 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 33 + 4114 275 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 34 + 4115 275 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 35 + 4116 275 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 36 + 4117 275 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 37 + 4118 275 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 38 + 4119 275 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 39 + 4120 275 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 40 + 4121 275 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 41 + 4122 275 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 42 + 4123 275 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 43 + 4124 275 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 44 + 4125 275 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 45 + 4126 276 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 46 + 4127 276 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 47 + 4128 276 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 48 + 4129 276 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 49 + 4130 276 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 50 + 4131 276 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 51 + 4132 276 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 52 + 4133 276 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 53 + 4134 276 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 54 + 4135 276 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 55 + 4136 276 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 56 + 4137 276 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 57 + 4138 276 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 58 + 4139 276 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 59 + 4140 276 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 60 + 4141 277 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 1 + 4142 277 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 2 + 4143 277 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 3 + 4144 277 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 4 + 4145 277 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 5 + 4146 277 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 6 + 4147 277 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 7 + 4148 277 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 8 + 4149 277 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 9 + 4150 277 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 10 + 4151 277 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 11 + 4152 277 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 12 + 4153 277 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 13 + 4154 277 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 14 + 4155 277 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 15 + 4156 278 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 16 + 4157 278 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 17 + 4158 278 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 18 + 4159 278 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 19 + 4160 278 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 20 + 4161 278 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 21 + 4162 278 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 22 + 4163 278 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 23 + 4164 278 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 24 + 4165 278 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 25 + 4166 278 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 26 + 4167 278 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 27 + 4168 278 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 28 + 4169 278 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 29 + 4170 278 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 30 + 4171 279 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 31 + 4172 279 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 32 + 4173 279 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 33 + 4174 279 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 34 + 4175 279 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 35 + 4176 279 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 36 + 4177 279 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 37 + 4178 279 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 38 + 4179 279 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 39 + 4180 279 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 40 + 4181 279 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 41 + 4182 279 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 42 + 4183 279 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 43 + 4184 279 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 44 + 4185 279 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 45 + 4186 280 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 46 + 4187 280 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 47 + 4188 280 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 48 + 4189 280 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 49 + 4190 280 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 50 + 4191 280 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 51 + 4192 280 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 52 + 4193 280 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 53 + 4194 280 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 54 + 4195 280 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 55 + 4196 280 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 56 + 4197 280 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 57 + 4198 280 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 58 + 4199 280 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 59 + 4200 280 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 60 + 4201 281 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 1 + 4202 281 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 2 + 4203 281 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 3 + 4204 281 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 4 + 4205 281 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 5 + 4206 281 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 6 + 4207 281 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 7 + 4208 281 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 8 + 4209 281 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 9 + 4210 281 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 10 + 4211 281 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 11 + 4212 281 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 12 + 4213 281 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 13 + 4214 281 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 14 + 4215 281 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 15 + 4216 282 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 16 + 4217 282 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 17 + 4218 282 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 18 + 4219 282 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 19 + 4220 282 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 20 + 4221 282 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 21 + 4222 282 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 22 + 4223 282 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 23 + 4224 282 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 24 + 4225 282 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 25 + 4226 282 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 26 + 4227 282 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 27 + 4228 282 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 28 + 4229 282 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 29 + 4230 282 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 30 + 4231 283 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 31 + 4232 283 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 32 + 4233 283 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 33 + 4234 283 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 34 + 4235 283 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 35 + 4236 283 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 36 + 4237 283 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 37 + 4238 283 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 38 + 4239 283 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 39 + 4240 283 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 40 + 4241 283 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 41 + 4242 283 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 42 + 4243 283 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 43 + 4244 283 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 44 + 4245 283 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 45 + 4246 284 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 46 + 4247 284 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 47 + 4248 284 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 48 + 4249 284 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 49 + 4250 284 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 50 + 4251 284 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 51 + 4252 284 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 52 + 4253 284 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 53 + 4254 284 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 54 + 4255 284 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 55 + 4256 284 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 56 + 4257 284 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 57 + 4258 284 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 58 + 4259 284 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 59 + 4260 284 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 60 + 4261 285 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 1 + 4262 285 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 2 + 4263 285 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 3 + 4264 285 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 4 + 4265 285 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 5 + 4266 285 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 6 + 4267 285 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 7 + 4268 285 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 8 + 4269 285 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 9 + 4270 285 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 10 + 4271 285 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 11 + 4272 285 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 12 + 4273 285 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 13 + 4274 285 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 14 + 4275 285 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 15 + 4276 286 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 16 + 4277 286 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 17 + 4278 286 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 18 + 4279 286 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 19 + 4280 286 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 20 + 4281 286 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 21 + 4282 286 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 22 + 4283 286 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 23 + 4284 286 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 24 + 4285 286 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 25 + 4286 286 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 26 + 4287 286 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 27 + 4288 286 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 28 + 4289 286 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 29 + 4290 286 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 30 + 4291 287 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 31 + 4292 287 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 32 + 4293 287 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 33 + 4294 287 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 34 + 4295 287 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 35 + 4296 287 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 36 + 4297 287 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 37 + 4298 287 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 38 + 4299 287 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 39 + 4300 287 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 40 + 4301 287 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 41 + 4302 287 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 42 + 4303 287 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 43 + 4304 287 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 44 + 4305 287 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 45 + 4306 288 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 46 + 4307 288 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 47 + 4308 288 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 48 + 4309 288 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 49 + 4310 288 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 50 + 4311 288 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 51 + 4312 288 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 52 + 4313 288 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 53 + 4314 288 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 54 + 4315 288 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 55 + 4316 288 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 56 + 4317 288 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 57 + 4318 288 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 58 + 4319 288 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 59 + 4320 288 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 60 + 4321 289 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 1 + 4322 289 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 2 + 4323 289 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 3 + 4324 289 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 4 + 4325 289 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 5 + 4326 289 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 6 + 4327 289 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 7 + 4328 289 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 8 + 4329 289 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 9 + 4330 289 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 10 + 4331 289 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 11 + 4332 289 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 12 + 4333 289 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 13 + 4334 289 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 14 + 4335 289 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 15 + 4336 290 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 16 + 4337 290 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 17 + 4338 290 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 18 + 4339 290 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 19 + 4340 290 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 20 + 4341 290 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 21 + 4342 290 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 22 + 4343 290 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 23 + 4344 290 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 24 + 4345 290 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 25 + 4346 290 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 26 + 4347 290 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 27 + 4348 290 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 28 + 4349 290 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 29 + 4350 290 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 30 + 4351 291 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 31 + 4352 291 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 32 + 4353 291 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 33 + 4354 291 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 34 + 4355 291 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 35 + 4356 291 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 36 + 4357 291 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 37 + 4358 291 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 38 + 4359 291 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 39 + 4360 291 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 40 + 4361 291 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 41 + 4362 291 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 42 + 4363 291 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 43 + 4364 291 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 44 + 4365 291 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 45 + 4366 292 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 46 + 4367 292 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 47 + 4368 292 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 48 + 4369 292 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 49 + 4370 292 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 50 + 4371 292 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 51 + 4372 292 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 52 + 4373 292 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 53 + 4374 292 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 54 + 4375 292 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 55 + 4376 292 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 56 + 4377 292 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 57 + 4378 292 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 58 + 4379 292 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 59 + 4380 292 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 60 + 4381 293 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 1 + 4382 293 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 2 + 4383 293 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 3 + 4384 293 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 4 + 4385 293 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 5 + 4386 293 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 6 + 4387 293 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 7 + 4388 293 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 8 + 4389 293 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 9 + 4390 293 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 10 + 4391 293 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 11 + 4392 293 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 12 + 4393 293 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 13 + 4394 293 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 14 + 4395 293 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 15 + 4396 294 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 16 + 4397 294 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 17 + 4398 294 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 18 + 4399 294 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 19 + 4400 294 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 20 + 4401 294 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 21 + 4402 294 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 22 + 4403 294 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 23 + 4404 294 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 24 + 4405 294 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 25 + 4406 294 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 26 + 4407 294 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 27 + 4408 294 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 28 + 4409 294 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 29 + 4410 294 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 30 + 4411 295 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 31 + 4412 295 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 32 + 4413 295 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 33 + 4414 295 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 34 + 4415 295 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 35 + 4416 295 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 36 + 4417 295 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 37 + 4418 295 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 38 + 4419 295 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 39 + 4420 295 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 40 + 4421 295 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 41 + 4422 295 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 42 + 4423 295 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 43 + 4424 295 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 44 + 4425 295 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 45 + 4426 296 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 46 + 4427 296 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 47 + 4428 296 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 48 + 4429 296 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 49 + 4430 296 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 50 + 4431 296 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 51 + 4432 296 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 52 + 4433 296 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 53 + 4434 296 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 54 + 4435 296 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 55 + 4436 296 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 56 + 4437 296 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 57 + 4438 296 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 58 + 4439 296 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 59 + 4440 296 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 60 + 4441 297 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 1 + 4442 297 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 2 + 4443 297 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 3 + 4444 297 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 4 + 4445 297 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 5 + 4446 297 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 6 + 4447 297 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 7 + 4448 297 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 8 + 4449 297 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 9 + 4450 297 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 10 + 4451 297 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 11 + 4452 297 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 12 + 4453 297 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 13 + 4454 297 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 14 + 4455 297 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 15 + 4456 298 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 16 + 4457 298 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 17 + 4458 298 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 18 + 4459 298 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 19 + 4460 298 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 20 + 4461 298 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 21 + 4462 298 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 22 + 4463 298 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 23 + 4464 298 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 24 + 4465 298 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 25 + 4466 298 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 26 + 4467 298 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 27 + 4468 298 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 28 + 4469 298 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 29 + 4470 298 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 30 + 4471 299 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 31 + 4472 299 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 32 + 4473 299 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 33 + 4474 299 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 34 + 4475 299 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 35 + 4476 299 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 36 + 4477 299 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 37 + 4478 299 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 38 + 4479 299 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 39 + 4480 299 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 40 + 4481 299 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 41 + 4482 299 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 42 + 4483 299 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 43 + 4484 299 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 44 + 4485 299 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 45 + 4486 300 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 46 + 4487 300 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 47 + 4488 300 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 48 + 4489 300 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 49 + 4490 300 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 50 + 4491 300 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 51 + 4492 300 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 52 + 4493 300 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 53 + 4494 300 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 54 + 4495 300 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 55 + 4496 300 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 56 + 4497 300 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 57 + 4498 300 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 58 + 4499 300 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 59 + 4500 300 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 60 + 4501 301 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 1 + 4502 301 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 2 + 4503 301 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 3 + 4504 301 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 4 + 4505 301 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 5 + 4506 301 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 6 + 4507 301 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 7 + 4508 301 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 8 + 4509 301 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 9 + 4510 301 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 10 + 4511 301 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 11 + 4512 301 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 12 + 4513 301 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 13 + 4514 301 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 14 + 4515 301 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 15 + 4516 302 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 16 + 4517 302 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 17 + 4518 302 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 18 + 4519 302 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 19 + 4520 302 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 20 + 4521 302 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 21 + 4522 302 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 22 + 4523 302 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 23 + 4524 302 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 24 + 4525 302 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 25 + 4526 302 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 26 + 4527 302 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 27 + 4528 302 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 28 + 4529 302 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 29 + 4530 302 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 30 + 4531 303 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 31 + 4532 303 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 32 + 4533 303 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 33 + 4534 303 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 34 + 4535 303 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 35 + 4536 303 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 36 + 4537 303 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 37 + 4538 303 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 38 + 4539 303 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 39 + 4540 303 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 40 + 4541 303 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 41 + 4542 303 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 42 + 4543 303 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 43 + 4544 303 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 44 + 4545 303 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 45 + 4546 304 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 46 + 4547 304 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 47 + 4548 304 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 48 + 4549 304 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 49 + 4550 304 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 50 + 4551 304 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 51 + 4552 304 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 52 + 4553 304 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 53 + 4554 304 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 54 + 4555 304 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 55 + 4556 304 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 56 + 4557 304 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 57 + 4558 304 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 58 + 4559 304 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 59 + 4560 304 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 60 + 4561 305 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 1 + 4562 305 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 2 + 4563 305 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 3 + 4564 305 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 4 + 4565 305 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 5 + 4566 305 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 6 + 4567 305 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 7 + 4568 305 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 8 + 4569 305 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 9 + 4570 305 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 10 + 4571 305 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 11 + 4572 305 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 12 + 4573 305 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 13 + 4574 305 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 14 + 4575 305 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 15 + 4576 306 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 16 + 4577 306 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 17 + 4578 306 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 18 + 4579 306 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 19 + 4580 306 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 20 + 4581 306 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 21 + 4582 306 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 22 + 4583 306 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 23 + 4584 306 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 24 + 4585 306 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 25 + 4586 306 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 26 + 4587 306 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 27 + 4588 306 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 28 + 4589 306 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 29 + 4590 306 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 30 + 4591 307 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 31 + 4592 307 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 32 + 4593 307 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 33 + 4594 307 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 34 + 4595 307 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 35 + 4596 307 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 36 + 4597 307 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 37 + 4598 307 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 38 + 4599 307 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 39 + 4600 307 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 40 + 4601 307 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 41 + 4602 307 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 42 + 4603 307 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 43 + 4604 307 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 44 + 4605 307 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 45 + 4606 308 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 46 + 4607 308 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 47 + 4608 308 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 48 + 4609 308 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 49 + 4610 308 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 50 + 4611 308 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 51 + 4612 308 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 52 + 4613 308 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 53 + 4614 308 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 54 + 4615 308 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 55 + 4616 308 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 56 + 4617 308 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 57 + 4618 308 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 58 + 4619 308 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 59 + 4620 308 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 60 + 4621 309 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 1 + 4622 309 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 2 + 4623 309 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 3 + 4624 309 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 4 + 4625 309 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 5 + 4626 309 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 6 + 4627 309 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 7 + 4628 309 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 8 + 4629 309 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 9 + 4630 309 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 10 + 4631 309 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 11 + 4632 309 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 12 + 4633 309 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 13 + 4634 309 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 14 + 4635 309 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 15 + 4636 310 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 16 + 4637 310 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 17 + 4638 310 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 18 + 4639 310 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 19 + 4640 310 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 20 + 4641 310 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 21 + 4642 310 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 22 + 4643 310 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 23 + 4644 310 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 24 + 4645 310 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 25 + 4646 310 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 26 + 4647 310 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 27 + 4648 310 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 28 + 4649 310 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 29 + 4650 310 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 30 + 4651 311 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 31 + 4652 311 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 32 + 4653 311 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 33 + 4654 311 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 34 + 4655 311 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 35 + 4656 311 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 36 + 4657 311 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 37 + 4658 311 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 38 + 4659 311 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 39 + 4660 311 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 40 + 4661 311 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 41 + 4662 311 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 42 + 4663 311 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 43 + 4664 311 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 44 + 4665 311 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 45 + 4666 312 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 46 + 4667 312 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 47 + 4668 312 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 48 + 4669 312 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 49 + 4670 312 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 50 + 4671 312 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 51 + 4672 312 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 52 + 4673 312 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 53 + 4674 312 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 54 + 4675 312 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 55 + 4676 312 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 56 + 4677 312 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 57 + 4678 312 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 58 + 4679 312 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 59 + 4680 312 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 60 + 4681 313 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 1 + 4682 313 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 2 + 4683 313 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 3 + 4684 313 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 4 + 4685 313 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 5 + 4686 313 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 6 + 4687 313 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 7 + 4688 313 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 8 + 4689 313 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 9 + 4690 313 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 10 + 4691 313 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 11 + 4692 313 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 12 + 4693 313 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 13 + 4694 313 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 14 + 4695 313 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 15 + 4696 314 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 16 + 4697 314 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 17 + 4698 314 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 18 + 4699 314 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 19 + 4700 314 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 20 + 4701 314 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 21 + 4702 314 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 22 + 4703 314 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 23 + 4704 314 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 24 + 4705 314 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 25 + 4706 314 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 26 + 4707 314 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 27 + 4708 314 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 28 + 4709 314 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 29 + 4710 314 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 30 + 4711 315 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 31 + 4712 315 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 32 + 4713 315 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 33 + 4714 315 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 34 + 4715 315 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 35 + 4716 315 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 36 + 4717 315 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 37 + 4718 315 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 38 + 4719 315 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 39 + 4720 315 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 40 + 4721 315 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 41 + 4722 315 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 42 + 4723 315 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 43 + 4724 315 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 44 + 4725 315 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 45 + 4726 316 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 46 + 4727 316 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 47 + 4728 316 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 48 + 4729 316 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 49 + 4730 316 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 50 + 4731 316 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 51 + 4732 316 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 52 + 4733 316 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 53 + 4734 316 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 54 + 4735 316 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 55 + 4736 316 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 56 + 4737 316 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 57 + 4738 316 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 58 + 4739 316 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 59 + 4740 316 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 60 + 4741 317 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 1 + 4742 317 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 2 + 4743 317 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 3 + 4744 317 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 4 + 4745 317 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 5 + 4746 317 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 6 + 4747 317 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 7 + 4748 317 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 8 + 4749 317 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 9 + 4750 317 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 10 + 4751 317 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 11 + 4752 317 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 12 + 4753 317 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 13 + 4754 317 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 14 + 4755 317 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 15 + 4756 318 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 16 + 4757 318 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 17 + 4758 318 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 18 + 4759 318 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 19 + 4760 318 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 20 + 4761 318 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 21 + 4762 318 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 22 + 4763 318 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 23 + 4764 318 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 24 + 4765 318 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 25 + 4766 318 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 26 + 4767 318 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 27 + 4768 318 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 28 + 4769 318 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 29 + 4770 318 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 30 + 4771 319 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 31 + 4772 319 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 32 + 4773 319 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 33 + 4774 319 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 34 + 4775 319 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 35 + 4776 319 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 36 + 4777 319 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 37 + 4778 319 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 38 + 4779 319 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 39 + 4780 319 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 40 + 4781 319 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 41 + 4782 319 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 42 + 4783 319 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 43 + 4784 319 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 44 + 4785 319 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 45 + 4786 320 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 46 + 4787 320 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 47 + 4788 320 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 48 + 4789 320 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 49 + 4790 320 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 50 + 4791 320 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 51 + 4792 320 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 52 + 4793 320 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 53 + 4794 320 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 54 + 4795 320 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 55 + 4796 320 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 56 + 4797 320 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 57 + 4798 320 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 58 + 4799 320 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 59 + 4800 320 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 60 + 4801 321 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 1 + 4802 321 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 2 + 4803 321 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 3 + 4804 321 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 4 + 4805 321 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 5 + 4806 321 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 6 + 4807 321 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 7 + 4808 321 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 8 + 4809 321 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 9 + 4810 321 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 10 + 4811 321 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 11 + 4812 321 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 12 + 4813 321 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 13 + 4814 321 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 14 + 4815 321 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 15 + 4816 322 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 16 + 4817 322 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 17 + 4818 322 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 18 + 4819 322 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 19 + 4820 322 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 20 + 4821 322 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 21 + 4822 322 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 22 + 4823 322 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 23 + 4824 322 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 24 + 4825 322 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 25 + 4826 322 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 26 + 4827 322 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 27 + 4828 322 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 28 + 4829 322 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 29 + 4830 322 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 30 + 4831 323 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 31 + 4832 323 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 32 + 4833 323 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 33 + 4834 323 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 34 + 4835 323 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 35 + 4836 323 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 36 + 4837 323 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 37 + 4838 323 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 38 + 4839 323 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 39 + 4840 323 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 40 + 4841 323 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 41 + 4842 323 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 42 + 4843 323 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 43 + 4844 323 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 44 + 4845 323 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 45 + 4846 324 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 46 + 4847 324 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 47 + 4848 324 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 48 + 4849 324 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 49 + 4850 324 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 50 + 4851 324 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 51 + 4852 324 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 52 + 4853 324 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 53 + 4854 324 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 54 + 4855 324 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 55 + 4856 324 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 56 + 4857 324 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 57 + 4858 324 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 58 + 4859 324 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 59 + 4860 324 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 60 + 4861 325 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 1 + 4862 325 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 2 + 4863 325 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 3 + 4864 325 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 4 + 4865 325 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 5 + 4866 325 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 6 + 4867 325 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 7 + 4868 325 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 8 + 4869 325 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 9 + 4870 325 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 10 + 4871 325 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 11 + 4872 325 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 12 + 4873 325 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 13 + 4874 325 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 14 + 4875 325 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 15 + 4876 326 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 16 + 4877 326 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 17 + 4878 326 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 18 + 4879 326 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 19 + 4880 326 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 20 + 4881 326 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 21 + 4882 326 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 22 + 4883 326 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 23 + 4884 326 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 24 + 4885 326 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 25 + 4886 326 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 26 + 4887 326 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 27 + 4888 326 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 28 + 4889 326 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 29 + 4890 326 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 30 + 4891 327 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 31 + 4892 327 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 32 + 4893 327 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 33 + 4894 327 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 34 + 4895 327 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 35 + 4896 327 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 36 + 4897 327 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 37 + 4898 327 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 38 + 4899 327 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 39 + 4900 327 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 40 + 4901 327 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 41 + 4902 327 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 42 + 4903 327 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 43 + 4904 327 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 44 + 4905 327 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 45 + 4906 328 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 46 + 4907 328 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 47 + 4908 328 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 48 + 4909 328 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 49 + 4910 328 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 50 + 4911 328 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 51 + 4912 328 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 52 + 4913 328 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 53 + 4914 328 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 54 + 4915 328 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 55 + 4916 328 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 56 + 4917 328 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 57 + 4918 328 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 58 + 4919 328 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 59 + 4920 328 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 60 + 4921 329 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 1 + 4922 329 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 2 + 4923 329 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 3 + 4924 329 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 4 + 4925 329 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 5 + 4926 329 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 6 + 4927 329 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 7 + 4928 329 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 8 + 4929 329 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 9 + 4930 329 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 10 + 4931 329 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 11 + 4932 329 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 12 + 4933 329 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 13 + 4934 329 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 14 + 4935 329 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 15 + 4936 330 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 16 + 4937 330 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 17 + 4938 330 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 18 + 4939 330 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 19 + 4940 330 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 20 + 4941 330 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 21 + 4942 330 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 22 + 4943 330 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 23 + 4944 330 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 24 + 4945 330 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 25 + 4946 330 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 26 + 4947 330 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 27 + 4948 330 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 28 + 4949 330 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 29 + 4950 330 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 30 + 4951 331 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 31 + 4952 331 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 32 + 4953 331 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 33 + 4954 331 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 34 + 4955 331 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 35 + 4956 331 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 36 + 4957 331 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 37 + 4958 331 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 38 + 4959 331 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 39 + 4960 331 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 40 + 4961 331 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 41 + 4962 331 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 42 + 4963 331 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 43 + 4964 331 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 44 + 4965 331 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 45 + 4966 332 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 46 + 4967 332 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 47 + 4968 332 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 48 + 4969 332 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 49 + 4970 332 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 50 + 4971 332 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 51 + 4972 332 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 52 + 4973 332 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 53 + 4974 332 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 54 + 4975 332 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 55 + 4976 332 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 56 + 4977 332 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 57 + 4978 332 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 58 + 4979 332 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 59 + 4980 332 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 60 + 4981 333 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 1 + 4982 333 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 2 + 4983 333 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 3 + 4984 333 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 4 + 4985 333 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 5 + 4986 333 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 6 + 4987 333 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 7 + 4988 333 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 8 + 4989 333 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 9 + 4990 333 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 10 + 4991 333 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 11 + 4992 333 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 12 + 4993 333 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 13 + 4994 333 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 14 + 4995 333 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 15 + 4996 334 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 16 + 4997 334 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 17 + 4998 334 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 18 + 4999 334 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 19 + 5000 334 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 20 + 5001 334 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 21 + 5002 334 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 22 + 5003 334 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 23 + 5004 334 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 24 + 5005 334 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 25 + 5006 334 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 26 + 5007 334 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 27 + 5008 334 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 28 + 5009 334 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 29 + 5010 334 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 30 + 5011 335 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 31 + 5012 335 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 32 + 5013 335 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 33 + 5014 335 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 34 + 5015 335 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 35 + 5016 335 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 36 + 5017 335 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 37 + 5018 335 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 38 + 5019 335 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 39 + 5020 335 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 40 + 5021 335 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 41 + 5022 335 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 42 + 5023 335 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 43 + 5024 335 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 44 + 5025 335 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 45 + 5026 336 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 46 + 5027 336 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 47 + 5028 336 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 48 + 5029 336 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 49 + 5030 336 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 50 + 5031 336 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 51 + 5032 336 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 52 + 5033 336 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 53 + 5034 336 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 54 + 5035 336 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 55 + 5036 336 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 56 + 5037 336 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 57 + 5038 336 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 58 + 5039 336 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 59 + 5040 336 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 60 + 5041 337 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 1 + 5042 337 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 2 + 5043 337 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 3 + 5044 337 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 4 + 5045 337 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 5 + 5046 337 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 6 + 5047 337 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 7 + 5048 337 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 8 + 5049 337 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 9 + 5050 337 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 10 + 5051 337 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 11 + 5052 337 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 12 + 5053 337 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 13 + 5054 337 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 14 + 5055 337 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 15 + 5056 338 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 16 + 5057 338 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 17 + 5058 338 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 18 + 5059 338 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 19 + 5060 338 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 20 + 5061 338 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 21 + 5062 338 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 22 + 5063 338 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 23 + 5064 338 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 24 + 5065 338 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 25 + 5066 338 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 26 + 5067 338 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 27 + 5068 338 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 28 + 5069 338 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 29 + 5070 338 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 30 + 5071 339 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 31 + 5072 339 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 32 + 5073 339 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 33 + 5074 339 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 34 + 5075 339 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 35 + 5076 339 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 36 + 5077 339 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 37 + 5078 339 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 38 + 5079 339 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 39 + 5080 339 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 40 + 5081 339 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 41 + 5082 339 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 42 + 5083 339 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 43 + 5084 339 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 44 + 5085 339 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 45 + 5086 340 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 46 + 5087 340 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 47 + 5088 340 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 48 + 5089 340 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 49 + 5090 340 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 50 + 5091 340 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 51 + 5092 340 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 52 + 5093 340 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 53 + 5094 340 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 54 + 5095 340 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 55 + 5096 340 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 56 + 5097 340 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 57 + 5098 340 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 58 + 5099 340 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 59 + 5100 340 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 60 + 5101 341 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 1 + 5102 341 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 2 + 5103 341 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 3 + 5104 341 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 4 + 5105 341 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 5 + 5106 341 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 6 + 5107 341 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 7 + 5108 341 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 8 + 5109 341 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 9 + 5110 341 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 10 + 5111 341 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 11 + 5112 341 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 12 + 5113 341 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 13 + 5114 341 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 14 + 5115 341 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 15 + 5116 342 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 16 + 5117 342 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 17 + 5118 342 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 18 + 5119 342 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 19 + 5120 342 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 20 + 5121 342 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 21 + 5122 342 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 22 + 5123 342 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 23 + 5124 342 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 24 + 5125 342 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 25 + 5126 342 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 26 + 5127 342 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 27 + 5128 342 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 28 + 5129 342 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 29 + 5130 342 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 30 + 5131 343 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 31 + 5132 343 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 32 + 5133 343 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 33 + 5134 343 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 34 + 5135 343 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 35 + 5136 343 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 36 + 5137 343 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 37 + 5138 343 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 38 + 5139 343 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 39 + 5140 343 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 40 + 5141 343 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 41 + 5142 343 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 42 + 5143 343 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 43 + 5144 343 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 44 + 5145 343 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 45 + 5146 344 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 46 + 5147 344 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 47 + 5148 344 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 48 + 5149 344 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 49 + 5150 344 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 50 + 5151 344 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 51 + 5152 344 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 52 + 5153 344 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 53 + 5154 344 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 54 + 5155 344 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 55 + 5156 344 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 56 + 5157 344 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 57 + 5158 344 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 58 + 5159 344 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 59 + 5160 344 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 60 + 5161 345 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 1 + 5162 345 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 2 + 5163 345 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 3 + 5164 345 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 4 + 5165 345 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 5 + 5166 345 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 6 + 5167 345 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 7 + 5168 345 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 8 + 5169 345 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 9 + 5170 345 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 10 + 5171 345 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 11 + 5172 345 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 12 + 5173 345 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 13 + 5174 345 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 14 + 5175 345 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 15 + 5176 346 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 16 + 5177 346 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 17 + 5178 346 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 18 + 5179 346 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 19 + 5180 346 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 20 + 5181 346 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 21 + 5182 346 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 22 + 5183 346 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 23 + 5184 346 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 24 + 5185 346 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 25 + 5186 346 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 26 + 5187 346 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 27 + 5188 346 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 28 + 5189 346 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 29 + 5190 346 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 30 + 5191 347 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 31 + 5192 347 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 32 + 5193 347 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 33 + 5194 347 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 34 + 5195 347 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 35 + 5196 347 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 36 + 5197 347 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 37 + 5198 347 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 38 + 5199 347 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 39 + 5200 347 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 40 + 5201 347 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 41 + 5202 347 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 42 + 5203 347 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 43 + 5204 347 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 44 + 5205 347 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 45 + 5206 348 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 46 + 5207 348 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 47 + 5208 348 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 48 + 5209 348 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 49 + 5210 348 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 50 + 5211 348 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 51 + 5212 348 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 52 + 5213 348 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 53 + 5214 348 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 54 + 5215 348 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 55 + 5216 348 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 56 + 5217 348 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 57 + 5218 348 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 58 + 5219 348 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 59 + 5220 348 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 60 + 5221 349 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 1 + 5222 349 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 2 + 5223 349 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 3 + 5224 349 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 4 + 5225 349 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 5 + 5226 349 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 6 + 5227 349 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 7 + 5228 349 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 8 + 5229 349 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 9 + 5230 349 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 10 + 5231 349 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 11 + 5232 349 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 12 + 5233 349 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 13 + 5234 349 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 14 + 5235 349 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 15 + 5236 350 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 16 + 5237 350 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 17 + 5238 350 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 18 + 5239 350 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 19 + 5240 350 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 20 + 5241 350 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 21 + 5242 350 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 22 + 5243 350 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 23 + 5244 350 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 24 + 5245 350 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 25 + 5246 350 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 26 + 5247 350 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 27 + 5248 350 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 28 + 5249 350 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 29 + 5250 350 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 30 + 5251 351 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 31 + 5252 351 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 32 + 5253 351 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 33 + 5254 351 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 34 + 5255 351 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 35 + 5256 351 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 36 + 5257 351 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 37 + 5258 351 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 38 + 5259 351 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 39 + 5260 351 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 40 + 5261 351 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 41 + 5262 351 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 42 + 5263 351 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 43 + 5264 351 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 44 + 5265 351 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 45 + 5266 352 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 46 + 5267 352 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 47 + 5268 352 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 48 + 5269 352 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 49 + 5270 352 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 50 + 5271 352 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 51 + 5272 352 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 52 + 5273 352 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 53 + 5274 352 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 54 + 5275 352 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 55 + 5276 352 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 56 + 5277 352 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 57 + 5278 352 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 58 + 5279 352 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 59 + 5280 352 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 60 + 5281 353 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 1 + 5282 353 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 2 + 5283 353 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 3 + 5284 353 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 4 + 5285 353 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 5 + 5286 353 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 6 + 5287 353 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 7 + 5288 353 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 8 + 5289 353 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 9 + 5290 353 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 10 + 5291 353 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 11 + 5292 353 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 12 + 5293 353 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 13 + 5294 353 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 14 + 5295 353 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 15 + 5296 354 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 16 + 5297 354 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 17 + 5298 354 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 18 + 5299 354 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 19 + 5300 354 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 20 + 5301 354 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 21 + 5302 354 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 22 + 5303 354 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 23 + 5304 354 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 24 + 5305 354 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 25 + 5306 354 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 26 + 5307 354 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 27 + 5308 354 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 28 + 5309 354 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 29 + 5310 354 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 30 + 5311 355 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 31 + 5312 355 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 32 + 5313 355 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 33 + 5314 355 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 34 + 5315 355 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 35 + 5316 355 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 36 + 5317 355 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 37 + 5318 355 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 38 + 5319 355 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 39 + 5320 355 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 40 + 5321 355 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 41 + 5322 355 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 42 + 5323 355 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 43 + 5324 355 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 44 + 5325 355 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 45 + 5326 356 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 46 + 5327 356 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 47 + 5328 356 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 48 + 5329 356 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 49 + 5330 356 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 50 + 5331 356 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 51 + 5332 356 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 52 + 5333 356 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 53 + 5334 356 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 54 + 5335 356 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 55 + 5336 356 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 56 + 5337 356 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 57 + 5338 356 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 58 + 5339 356 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 59 + 5340 356 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 60 + 5341 357 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 1 + 5342 357 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 2 + 5343 357 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 3 + 5344 357 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 4 + 5345 357 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 5 + 5346 357 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 6 + 5347 357 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 7 + 5348 357 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 8 + 5349 357 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 9 + 5350 357 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 10 + 5351 357 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 11 + 5352 357 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 12 + 5353 357 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 13 + 5354 357 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 14 + 5355 357 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 15 + 5356 358 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 16 + 5357 358 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 17 + 5358 358 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 18 + 5359 358 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 19 + 5360 358 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 20 + 5361 358 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 21 + 5362 358 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 22 + 5363 358 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 23 + 5364 358 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 24 + 5365 358 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 25 + 5366 358 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 26 + 5367 358 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 27 + 5368 358 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 28 + 5369 358 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 29 + 5370 358 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 30 + 5371 359 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 31 + 5372 359 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 32 + 5373 359 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 33 + 5374 359 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 34 + 5375 359 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 35 + 5376 359 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 36 + 5377 359 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 37 + 5378 359 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 38 + 5379 359 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 39 + 5380 359 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 40 + 5381 359 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 41 + 5382 359 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 42 + 5383 359 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 43 + 5384 359 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 44 + 5385 359 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 45 + 5386 360 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 46 + 5387 360 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 47 + 5388 360 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 48 + 5389 360 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 49 + 5390 360 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 50 + 5391 360 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 51 + 5392 360 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 52 + 5393 360 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 53 + 5394 360 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 54 + 5395 360 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 55 + 5396 360 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 56 + 5397 360 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 57 + 5398 360 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 58 + 5399 360 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 59 + 5400 360 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 60 + 5401 361 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 1 + 5402 361 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 2 + 5403 361 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 3 + 5404 361 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 4 + 5405 361 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 5 + 5406 361 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 6 + 5407 361 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 7 + 5408 361 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 8 + 5409 361 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 9 + 5410 361 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 10 + 5411 361 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 11 + 5412 361 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 12 + 5413 361 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 13 + 5414 361 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 14 + 5415 361 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 15 + 5416 362 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 16 + 5417 362 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 17 + 5418 362 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 18 + 5419 362 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 19 + 5420 362 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 20 + 5421 362 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 21 + 5422 362 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 22 + 5423 362 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 23 + 5424 362 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 24 + 5425 362 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 25 + 5426 362 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 26 + 5427 362 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 27 + 5428 362 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 28 + 5429 362 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 29 + 5430 362 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 30 + 5431 363 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 31 + 5432 363 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 32 + 5433 363 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 33 + 5434 363 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 34 + 5435 363 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 35 + 5436 363 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 36 + 5437 363 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 37 + 5438 363 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 38 + 5439 363 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 39 + 5440 363 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 40 + 5441 363 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 41 + 5442 363 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 42 + 5443 363 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 43 + 5444 363 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 44 + 5445 363 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 45 + 5446 364 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 46 + 5447 364 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 47 + 5448 364 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 48 + 5449 364 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 49 + 5450 364 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 50 + 5451 364 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 51 + 5452 364 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 52 + 5453 364 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 53 + 5454 364 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 54 + 5455 364 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 55 + 5456 364 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 56 + 5457 364 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 57 + 5458 364 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 58 + 5459 364 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 59 + 5460 364 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 60 + 5461 365 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 1 + 5462 365 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 2 + 5463 365 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 3 + 5464 365 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 4 + 5465 365 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 5 + 5466 365 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 6 + 5467 365 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 7 + 5468 365 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 8 + 5469 365 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 9 + 5470 365 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 10 + 5471 365 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 11 + 5472 365 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 12 + 5473 365 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 13 + 5474 365 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 14 + 5475 365 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 15 + 5476 366 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 16 + 5477 366 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 17 + 5478 366 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 18 + 5479 366 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 19 + 5480 366 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 20 + 5481 366 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 21 + 5482 366 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 22 + 5483 366 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 23 + 5484 366 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 24 + 5485 366 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 25 + 5486 366 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 26 + 5487 366 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 27 + 5488 366 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 28 + 5489 366 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 29 + 5490 366 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 30 + 5491 367 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 31 + 5492 367 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 32 + 5493 367 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 33 + 5494 367 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 34 + 5495 367 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 35 + 5496 367 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 36 + 5497 367 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 37 + 5498 367 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 38 + 5499 367 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 39 + 5500 367 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 40 + 5501 367 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 41 + 5502 367 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 42 + 5503 367 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 43 + 5504 367 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 44 + 5505 367 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 45 + 5506 368 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 46 + 5507 368 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 47 + 5508 368 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 48 + 5509 368 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 49 + 5510 368 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 50 + 5511 368 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 51 + 5512 368 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 52 + 5513 368 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 53 + 5514 368 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 54 + 5515 368 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 55 + 5516 368 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 56 + 5517 368 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 57 + 5518 368 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 58 + 5519 368 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 59 + 5520 368 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 60 + 5521 369 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 1 + 5522 369 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 2 + 5523 369 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 3 + 5524 369 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 4 + 5525 369 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 5 + 5526 369 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 6 + 5527 369 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 7 + 5528 369 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 8 + 5529 369 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 9 + 5530 369 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 10 + 5531 369 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 11 + 5532 369 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 12 + 5533 369 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 13 + 5534 369 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 14 + 5535 369 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 15 + 5536 370 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 16 + 5537 370 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 17 + 5538 370 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 18 + 5539 370 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 19 + 5540 370 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 20 + 5541 370 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 21 + 5542 370 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 22 + 5543 370 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 23 + 5544 370 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 24 + 5545 370 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 25 + 5546 370 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 26 + 5547 370 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 27 + 5548 370 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 28 + 5549 370 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 29 + 5550 370 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 30 + 5551 371 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 31 + 5552 371 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 32 + 5553 371 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 33 + 5554 371 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 34 + 5555 371 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 35 + 5556 371 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 36 + 5557 371 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 37 + 5558 371 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 38 + 5559 371 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 39 + 5560 371 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 40 + 5561 371 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 41 + 5562 371 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 42 + 5563 371 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 43 + 5564 371 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 44 + 5565 371 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 45 + 5566 372 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 46 + 5567 372 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 47 + 5568 372 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 48 + 5569 372 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 49 + 5570 372 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 50 + 5571 372 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 51 + 5572 372 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 52 + 5573 372 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 53 + 5574 372 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 54 + 5575 372 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 55 + 5576 372 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 56 + 5577 372 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 57 + 5578 372 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 58 + 5579 372 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 59 + 5580 372 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 60 + 5581 373 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 1 + 5582 373 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 2 + 5583 373 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 3 + 5584 373 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 4 + 5585 373 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 5 + 5586 373 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 6 + 5587 373 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 7 + 5588 373 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 8 + 5589 373 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 9 + 5590 373 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 10 + 5591 373 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 11 + 5592 373 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 12 + 5593 373 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 13 + 5594 373 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 14 + 5595 373 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 15 + 5596 374 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 16 + 5597 374 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 17 + 5598 374 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 18 + 5599 374 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 19 + 5600 374 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 20 + 5601 374 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 21 + 5602 374 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 22 + 5603 374 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 23 + 5604 374 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 24 + 5605 374 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 25 + 5606 374 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 26 + 5607 374 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 27 + 5608 374 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 28 + 5609 374 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 29 + 5610 374 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 30 + 5611 375 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 31 + 5612 375 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 32 + 5613 375 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 33 + 5614 375 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 34 + 5615 375 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 35 + 5616 375 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 36 + 5617 375 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 37 + 5618 375 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 38 + 5619 375 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 39 + 5620 375 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 40 + 5621 375 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 41 + 5622 375 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 42 + 5623 375 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 43 + 5624 375 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 44 + 5625 375 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 45 + 5626 376 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 46 + 5627 376 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 47 + 5628 376 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 48 + 5629 376 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 49 + 5630 376 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 50 + 5631 376 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 51 + 5632 376 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 52 + 5633 376 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 53 + 5634 376 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 54 + 5635 376 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 55 + 5636 376 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 56 + 5637 376 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 57 + 5638 376 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 58 + 5639 376 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 59 + 5640 376 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 60 + 5641 377 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 1 + 5642 377 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 2 + 5643 377 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 3 + 5644 377 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 4 + 5645 377 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 5 + 5646 377 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 6 + 5647 377 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 7 + 5648 377 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 8 + 5649 377 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 9 + 5650 377 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 10 + 5651 377 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 11 + 5652 377 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 12 + 5653 377 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 13 + 5654 377 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 14 + 5655 377 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 15 + 5656 378 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 16 + 5657 378 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 17 + 5658 378 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 18 + 5659 378 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 19 + 5660 378 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 20 + 5661 378 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 21 + 5662 378 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 22 + 5663 378 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 23 + 5664 378 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 24 + 5665 378 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 25 + 5666 378 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 26 + 5667 378 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 27 + 5668 378 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 28 + 5669 378 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 29 + 5670 378 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 30 + 5671 379 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 31 + 5672 379 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 32 + 5673 379 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 33 + 5674 379 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 34 + 5675 379 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 35 + 5676 379 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 36 + 5677 379 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 37 + 5678 379 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 38 + 5679 379 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 39 + 5680 379 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 40 + 5681 379 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 41 + 5682 379 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 42 + 5683 379 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 43 + 5684 379 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 44 + 5685 379 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 45 + 5686 380 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 46 + 5687 380 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 47 + 5688 380 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 48 + 5689 380 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 49 + 5690 380 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 50 + 5691 380 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 51 + 5692 380 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 52 + 5693 380 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 53 + 5694 380 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 54 + 5695 380 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 55 + 5696 380 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 56 + 5697 380 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 57 + 5698 380 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 58 + 5699 380 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 59 + 5700 380 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 60 + 5701 381 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 1 + 5702 381 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 2 + 5703 381 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 3 + 5704 381 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 4 + 5705 381 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 5 + 5706 381 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 6 + 5707 381 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 7 + 5708 381 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 8 + 5709 381 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 9 + 5710 381 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 10 + 5711 381 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 11 + 5712 381 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 12 + 5713 381 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 13 + 5714 381 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 14 + 5715 381 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 15 + 5716 382 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 16 + 5717 382 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 17 + 5718 382 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 18 + 5719 382 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 19 + 5720 382 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 20 + 5721 382 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 21 + 5722 382 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 22 + 5723 382 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 23 + 5724 382 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 24 + 5725 382 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 25 + 5726 382 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 26 + 5727 382 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 27 + 5728 382 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 28 + 5729 382 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 29 + 5730 382 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 30 + 5731 383 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 31 + 5732 383 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 32 + 5733 383 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 33 + 5734 383 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 34 + 5735 383 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 35 + 5736 383 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 36 + 5737 383 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 37 + 5738 383 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 38 + 5739 383 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 39 + 5740 383 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 40 + 5741 383 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 41 + 5742 383 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 42 + 5743 383 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 43 + 5744 383 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 44 + 5745 383 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 45 + 5746 384 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 46 + 5747 384 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 47 + 5748 384 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 48 + 5749 384 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 49 + 5750 384 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 50 + 5751 384 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 51 + 5752 384 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 52 + 5753 384 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 53 + 5754 384 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 54 + 5755 384 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 55 + 5756 384 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 56 + 5757 384 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 57 + 5758 384 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 58 + 5759 384 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 59 + 5760 384 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 60 + 5761 385 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 1 + 5762 385 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 2 + 5763 385 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 3 + 5764 385 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 4 + 5765 385 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 5 + 5766 385 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 6 + 5767 385 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 7 + 5768 385 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 8 + 5769 385 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 9 + 5770 385 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 10 + 5771 385 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 11 + 5772 385 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 12 + 5773 385 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 13 + 5774 385 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 14 + 5775 385 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 15 + 5776 386 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 16 + 5777 386 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 17 + 5778 386 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 18 + 5779 386 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 19 + 5780 386 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 20 + 5781 386 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 21 + 5782 386 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 22 + 5783 386 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 23 + 5784 386 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 24 + 5785 386 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 25 + 5786 386 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 26 + 5787 386 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 27 + 5788 386 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 28 + 5789 386 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 29 + 5790 386 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 30 + 5791 387 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 31 + 5792 387 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 32 + 5793 387 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 33 + 5794 387 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 34 + 5795 387 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 35 + 5796 387 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 36 + 5797 387 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 37 + 5798 387 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 38 + 5799 387 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 39 + 5800 387 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 40 + 5801 387 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 41 + 5802 387 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 42 + 5803 387 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 43 + 5804 387 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 44 + 5805 387 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 45 + 5806 388 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 46 + 5807 388 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 47 + 5808 388 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 48 + 5809 388 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 49 + 5810 388 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 50 + 5811 388 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 51 + 5812 388 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 52 + 5813 388 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 53 + 5814 388 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 54 + 5815 388 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 55 + 5816 388 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 56 + 5817 388 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 57 + 5818 388 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 58 + 5819 388 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 59 + 5820 388 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 60 + 5821 389 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 1 + 5822 389 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 2 + 5823 389 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 3 + 5824 389 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 4 + 5825 389 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 5 + 5826 389 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 6 + 5827 389 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 7 + 5828 389 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 8 + 5829 389 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 9 + 5830 389 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 10 + 5831 389 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 11 + 5832 389 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 12 + 5833 389 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 13 + 5834 389 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 14 + 5835 389 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 15 + 5836 390 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 16 + 5837 390 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 17 + 5838 390 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 18 + 5839 390 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 19 + 5840 390 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 20 + 5841 390 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 21 + 5842 390 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 22 + 5843 390 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 23 + 5844 390 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 24 + 5845 390 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 25 + 5846 390 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 26 + 5847 390 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 27 + 5848 390 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 28 + 5849 390 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 29 + 5850 390 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 30 + 5851 391 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 31 + 5852 391 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 32 + 5853 391 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 33 + 5854 391 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 34 + 5855 391 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 35 + 5856 391 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 36 + 5857 391 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 37 + 5858 391 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 38 + 5859 391 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 39 + 5860 391 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 40 + 5861 391 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 41 + 5862 391 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 42 + 5863 391 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 43 + 5864 391 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 44 + 5865 391 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 45 + 5866 392 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 46 + 5867 392 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 47 + 5868 392 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 48 + 5869 392 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 49 + 5870 392 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 50 + 5871 392 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 51 + 5872 392 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 52 + 5873 392 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 53 + 5874 392 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 54 + 5875 392 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 55 + 5876 392 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 56 + 5877 392 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 57 + 5878 392 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 58 + 5879 392 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 59 + 5880 392 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 60 + 5881 393 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 1 + 5882 393 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 2 + 5883 393 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 3 + 5884 393 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 4 + 5885 393 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 5 + 5886 393 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 6 + 5887 393 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 7 + 5888 393 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 8 + 5889 393 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 9 + 5890 393 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 10 + 5891 393 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 11 + 5892 393 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 12 + 5893 393 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 13 + 5894 393 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 14 + 5895 393 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 15 + 5896 394 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 16 + 5897 394 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 17 + 5898 394 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 18 + 5899 394 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 19 + 5900 394 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 20 + 5901 394 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 21 + 5902 394 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 22 + 5903 394 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 23 + 5904 394 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 24 + 5905 394 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 25 + 5906 394 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 26 + 5907 394 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 27 + 5908 394 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 28 + 5909 394 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 29 + 5910 394 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 30 + 5911 395 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 31 + 5912 395 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 32 + 5913 395 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 33 + 5914 395 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 34 + 5915 395 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 35 + 5916 395 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 36 + 5917 395 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 37 + 5918 395 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 38 + 5919 395 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 39 + 5920 395 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 40 + 5921 395 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 41 + 5922 395 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 42 + 5923 395 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 43 + 5924 395 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 44 + 5925 395 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 45 + 5926 396 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 46 + 5927 396 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 47 + 5928 396 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 48 + 5929 396 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 49 + 5930 396 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 50 + 5931 396 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 51 + 5932 396 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 52 + 5933 396 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 53 + 5934 396 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 54 + 5935 396 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 55 + 5936 396 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 56 + 5937 396 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 57 + 5938 396 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 58 + 5939 396 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 59 + 5940 396 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 60 + 5941 397 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 1 + 5942 397 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 2 + 5943 397 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 3 + 5944 397 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 4 + 5945 397 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 5 + 5946 397 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 6 + 5947 397 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 7 + 5948 397 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 8 + 5949 397 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 9 + 5950 397 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 10 + 5951 397 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 11 + 5952 397 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 12 + 5953 397 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 13 + 5954 397 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 14 + 5955 397 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 15 + 5956 398 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 16 + 5957 398 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 17 + 5958 398 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 18 + 5959 398 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 19 + 5960 398 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 20 + 5961 398 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 21 + 5962 398 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 22 + 5963 398 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 23 + 5964 398 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 24 + 5965 398 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 25 + 5966 398 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 26 + 5967 398 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 27 + 5968 398 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 28 + 5969 398 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 29 + 5970 398 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 30 + 5971 399 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 31 + 5972 399 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 32 + 5973 399 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 33 + 5974 399 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 34 + 5975 399 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 35 + 5976 399 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 36 + 5977 399 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 37 + 5978 399 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 38 + 5979 399 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 39 + 5980 399 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 40 + 5981 399 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 41 + 5982 399 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 42 + 5983 399 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 43 + 5984 399 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 44 + 5985 399 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 45 + 5986 400 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 46 + 5987 400 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 47 + 5988 400 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 48 + 5989 400 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 49 + 5990 400 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 50 + 5991 400 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 51 + 5992 400 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 52 + 5993 400 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 53 + 5994 400 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 54 + 5995 400 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 55 + 5996 400 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 56 + 5997 400 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 57 + 5998 400 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 58 + 5999 400 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 59 + 6000 400 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 60 + 6001 401 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 1 + 6002 401 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 2 + 6003 401 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 3 + 6004 401 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 4 + 6005 401 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 5 + 6006 401 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 6 + 6007 401 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 7 + 6008 401 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 8 + 6009 401 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 9 + 6010 401 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 10 + 6011 401 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 11 + 6012 401 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 12 + 6013 401 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 13 + 6014 401 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 14 + 6015 401 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 15 + 6016 402 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 16 + 6017 402 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 17 + 6018 402 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 18 + 6019 402 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 19 + 6020 402 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 20 + 6021 402 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 21 + 6022 402 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 22 + 6023 402 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 23 + 6024 402 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 24 + 6025 402 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 25 + 6026 402 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 26 + 6027 402 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 27 + 6028 402 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 28 + 6029 402 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 29 + 6030 402 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 30 + 6031 403 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 31 + 6032 403 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 32 + 6033 403 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 33 + 6034 403 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 34 + 6035 403 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 35 + 6036 403 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 36 + 6037 403 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 37 + 6038 403 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 38 + 6039 403 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 39 + 6040 403 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 40 + 6041 403 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 41 + 6042 403 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 42 + 6043 403 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 43 + 6044 403 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 44 + 6045 403 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 45 + 6046 404 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 46 + 6047 404 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 47 + 6048 404 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 48 + 6049 404 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 49 + 6050 404 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 50 + 6051 404 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 51 + 6052 404 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 52 + 6053 404 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 53 + 6054 404 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 54 + 6055 404 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 55 + 6056 404 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 56 + 6057 404 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 57 + 6058 404 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 58 + 6059 404 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 59 + 6060 404 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 60 + 6061 405 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 1 + 6062 405 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 2 + 6063 405 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 3 + 6064 405 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 4 + 6065 405 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 5 + 6066 405 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 6 + 6067 405 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 7 + 6068 405 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 8 + 6069 405 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 9 + 6070 405 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 10 + 6071 405 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 11 + 6072 405 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 12 + 6073 405 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 13 + 6074 405 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 14 + 6075 405 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 15 + 6076 406 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 16 + 6077 406 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 17 + 6078 406 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 18 + 6079 406 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 19 + 6080 406 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 20 + 6081 406 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 21 + 6082 406 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 22 + 6083 406 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 23 + 6084 406 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 24 + 6085 406 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 25 + 6086 406 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 26 + 6087 406 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 27 + 6088 406 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 28 + 6089 406 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 29 + 6090 406 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 30 + 6091 407 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 31 + 6092 407 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 32 + 6093 407 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 33 + 6094 407 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 34 + 6095 407 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 35 + 6096 407 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 36 + 6097 407 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 37 + 6098 407 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 38 + 6099 407 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 39 + 6100 407 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 40 + 6101 407 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 41 + 6102 407 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 42 + 6103 407 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 43 + 6104 407 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 44 + 6105 407 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 45 + 6106 408 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 46 + 6107 408 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 47 + 6108 408 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 48 + 6109 408 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 49 + 6110 408 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 50 + 6111 408 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 51 + 6112 408 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 52 + 6113 408 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 53 + 6114 408 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 54 + 6115 408 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 55 + 6116 408 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 56 + 6117 408 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 57 + 6118 408 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 58 + 6119 408 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 59 + 6120 408 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 60 + 6121 409 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 1 + 6122 409 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 2 + 6123 409 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 3 + 6124 409 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 4 + 6125 409 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 5 + 6126 409 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 6 + 6127 409 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 7 + 6128 409 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 8 + 6129 409 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 9 + 6130 409 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 10 + 6131 409 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 11 + 6132 409 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 12 + 6133 409 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 13 + 6134 409 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 14 + 6135 409 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 15 + 6136 410 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 16 + 6137 410 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 17 + 6138 410 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 18 + 6139 410 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 19 + 6140 410 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 20 + 6141 410 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 21 + 6142 410 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 22 + 6143 410 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 23 + 6144 410 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 24 + 6145 410 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 25 + 6146 410 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 26 + 6147 410 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 27 + 6148 410 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 28 + 6149 410 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 29 + 6150 410 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 30 + 6151 411 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 31 + 6152 411 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 32 + 6153 411 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 33 + 6154 411 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 34 + 6155 411 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 35 + 6156 411 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 36 + 6157 411 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 37 + 6158 411 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 38 + 6159 411 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 39 + 6160 411 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 40 + 6161 411 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 41 + 6162 411 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 42 + 6163 411 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 43 + 6164 411 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 44 + 6165 411 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 45 + 6166 412 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 46 + 6167 412 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 47 + 6168 412 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 48 + 6169 412 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 49 + 6170 412 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 50 + 6171 412 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 51 + 6172 412 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 52 + 6173 412 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 53 + 6174 412 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 54 + 6175 412 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 55 + 6176 412 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 56 + 6177 412 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 57 + 6178 412 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 58 + 6179 412 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 59 + 6180 412 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 60 + 6181 413 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 1 + 6182 413 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 2 + 6183 413 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 3 + 6184 413 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 4 + 6185 413 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 5 + 6186 413 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 6 + 6187 413 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 7 + 6188 413 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 8 + 6189 413 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 9 + 6190 413 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 10 + 6191 413 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 11 + 6192 413 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 12 + 6193 413 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 13 + 6194 413 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 14 + 6195 413 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 15 + 6196 414 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 16 + 6197 414 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 17 + 6198 414 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 18 + 6199 414 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 19 + 6200 414 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 20 + 6201 414 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 21 + 6202 414 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 22 + 6203 414 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 23 + 6204 414 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 24 + 6205 414 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 25 + 6206 414 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 26 + 6207 414 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 27 + 6208 414 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 28 + 6209 414 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 29 + 6210 414 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 30 + 6211 415 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 31 + 6212 415 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 32 + 6213 415 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 33 + 6214 415 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 34 + 6215 415 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 35 + 6216 415 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 36 + 6217 415 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 37 + 6218 415 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 38 + 6219 415 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 39 + 6220 415 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 40 + 6221 415 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 41 + 6222 415 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 42 + 6223 415 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 43 + 6224 415 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 44 + 6225 415 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 45 + 6226 416 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 46 + 6227 416 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 47 + 6228 416 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 48 + 6229 416 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 49 + 6230 416 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 50 + 6231 416 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 51 + 6232 416 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 52 + 6233 416 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 53 + 6234 416 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 54 + 6235 416 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 55 + 6236 416 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 56 + 6237 416 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 57 + 6238 416 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 58 + 6239 416 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 59 + 6240 416 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 60 + 6241 417 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 1 + 6242 417 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 2 + 6243 417 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 3 + 6244 417 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 4 + 6245 417 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 5 + 6246 417 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 6 + 6247 417 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 7 + 6248 417 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 8 + 6249 417 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 9 + 6250 417 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 10 + 6251 417 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 11 + 6252 417 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 12 + 6253 417 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 13 + 6254 417 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 14 + 6255 417 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 15 + 6256 418 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 16 + 6257 418 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 17 + 6258 418 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 18 + 6259 418 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 19 + 6260 418 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 20 + 6261 418 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 21 + 6262 418 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 22 + 6263 418 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 23 + 6264 418 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 24 + 6265 418 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 25 + 6266 418 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 26 + 6267 418 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 27 + 6268 418 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 28 + 6269 418 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 29 + 6270 418 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 30 + 6271 419 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 31 + 6272 419 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 32 + 6273 419 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 33 + 6274 419 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 34 + 6275 419 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 35 + 6276 419 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 36 + 6277 419 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 37 + 6278 419 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 38 + 6279 419 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 39 + 6280 419 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 40 + 6281 419 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 41 + 6282 419 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 42 + 6283 419 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 43 + 6284 419 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 44 + 6285 419 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 45 + 6286 420 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 46 + 6287 420 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 47 + 6288 420 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 48 + 6289 420 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 49 + 6290 420 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 50 + 6291 420 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 51 + 6292 420 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 52 + 6293 420 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 53 + 6294 420 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 54 + 6295 420 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 55 + 6296 420 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 56 + 6297 420 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 57 + 6298 420 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 58 + 6299 420 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 59 + 6300 420 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 60 + 6301 421 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 1 + 6302 421 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 2 + 6303 421 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 3 + 6304 421 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 4 + 6305 421 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 5 + 6306 421 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 6 + 6307 421 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 7 + 6308 421 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 8 + 6309 421 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 9 + 6310 421 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 10 + 6311 421 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 11 + 6312 421 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 12 + 6313 421 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 13 + 6314 421 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 14 + 6315 421 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 15 + 6316 422 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 16 + 6317 422 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 17 + 6318 422 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 18 + 6319 422 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 19 + 6320 422 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 20 + 6321 422 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 21 + 6322 422 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 22 + 6323 422 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 23 + 6324 422 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 24 + 6325 422 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 25 + 6326 422 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 26 + 6327 422 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 27 + 6328 422 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 28 + 6329 422 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 29 + 6330 422 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 30 + 6331 423 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 31 + 6332 423 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 32 + 6333 423 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 33 + 6334 423 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 34 + 6335 423 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 35 + 6336 423 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 36 + 6337 423 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 37 + 6338 423 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 38 + 6339 423 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 39 + 6340 423 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 40 + 6341 423 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 41 + 6342 423 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 42 + 6343 423 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 43 + 6344 423 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 44 + 6345 423 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 45 + 6346 424 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 46 + 6347 424 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 47 + 6348 424 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 48 + 6349 424 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 49 + 6350 424 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 50 + 6351 424 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 51 + 6352 424 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 52 + 6353 424 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 53 + 6354 424 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 54 + 6355 424 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 55 + 6356 424 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 56 + 6357 424 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 57 + 6358 424 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 58 + 6359 424 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 59 + 6360 424 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 60 + 6361 425 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 1 + 6362 425 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 2 + 6363 425 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 3 + 6364 425 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 4 + 6365 425 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 5 + 6366 425 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 6 + 6367 425 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 7 + 6368 425 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 8 + 6369 425 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 9 + 6370 425 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 10 + 6371 425 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 11 + 6372 425 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 12 + 6373 425 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 13 + 6374 425 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 14 + 6375 425 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 15 + 6376 426 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 16 + 6377 426 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 17 + 6378 426 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 18 + 6379 426 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 19 + 6380 426 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 20 + 6381 426 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 21 + 6382 426 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 22 + 6383 426 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 23 + 6384 426 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 24 + 6385 426 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 25 + 6386 426 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 26 + 6387 426 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 27 + 6388 426 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 28 + 6389 426 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 29 + 6390 426 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 30 + 6391 427 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 31 + 6392 427 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 32 + 6393 427 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 33 + 6394 427 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 34 + 6395 427 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 35 + 6396 427 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 36 + 6397 427 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 37 + 6398 427 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 38 + 6399 427 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 39 + 6400 427 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 40 + 6401 427 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 41 + 6402 427 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 42 + 6403 427 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 43 + 6404 427 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 44 + 6405 427 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 45 + 6406 428 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 46 + 6407 428 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 47 + 6408 428 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 48 + 6409 428 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 49 + 6410 428 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 50 + 6411 428 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 51 + 6412 428 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 52 + 6413 428 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 53 + 6414 428 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 54 + 6415 428 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 55 + 6416 428 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 56 + 6417 428 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 57 + 6418 428 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 58 + 6419 428 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 59 + 6420 428 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 60 + 6421 429 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 1 + 6422 429 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 2 + 6423 429 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 3 + 6424 429 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 4 + 6425 429 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 5 + 6426 429 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 6 + 6427 429 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 7 + 6428 429 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 8 + 6429 429 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 9 + 6430 429 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 10 + 6431 429 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 11 + 6432 429 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 12 + 6433 429 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 13 + 6434 429 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 14 + 6435 429 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 15 + 6436 430 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 16 + 6437 430 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 17 + 6438 430 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 18 + 6439 430 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 19 + 6440 430 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 20 + 6441 430 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 21 + 6442 430 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 22 + 6443 430 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 23 + 6444 430 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 24 + 6445 430 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 25 + 6446 430 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 26 + 6447 430 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 27 + 6448 430 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 28 + 6449 430 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 29 + 6450 430 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 30 + 6451 431 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 31 + 6452 431 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 32 + 6453 431 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 33 + 6454 431 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 34 + 6455 431 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 35 + 6456 431 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 36 + 6457 431 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 37 + 6458 431 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 38 + 6459 431 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 39 + 6460 431 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 40 + 6461 431 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 41 + 6462 431 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 42 + 6463 431 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 43 + 6464 431 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 44 + 6465 431 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 45 + 6466 432 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 46 + 6467 432 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 47 + 6468 432 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 48 + 6469 432 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 49 + 6470 432 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 50 + 6471 432 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 51 + 6472 432 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 52 + 6473 432 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 53 + 6474 432 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 54 + 6475 432 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 55 + 6476 432 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 56 + 6477 432 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 57 + 6478 432 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 58 + 6479 432 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 59 + 6480 432 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 60 + 6481 433 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 1 + 6482 433 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 2 + 6483 433 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 3 + 6484 433 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 4 + 6485 433 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 5 + 6486 433 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 6 + 6487 433 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 7 + 6488 433 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 8 + 6489 433 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 9 + 6490 433 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 10 + 6491 433 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 11 + 6492 433 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 12 + 6493 433 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 13 + 6494 433 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 14 + 6495 433 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 15 + 6496 434 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 16 + 6497 434 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 17 + 6498 434 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 18 + 6499 434 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 19 + 6500 434 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 20 + 6501 434 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 21 + 6502 434 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 22 + 6503 434 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 23 + 6504 434 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 24 + 6505 434 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 25 + 6506 434 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 26 + 6507 434 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 27 + 6508 434 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 28 + 6509 434 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 29 + 6510 434 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 30 + 6511 435 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 31 + 6512 435 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 32 + 6513 435 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 33 + 6514 435 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 34 + 6515 435 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 35 + 6516 435 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 36 + 6517 435 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 37 + 6518 435 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 38 + 6519 435 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 39 + 6520 435 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 40 + 6521 435 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 41 + 6522 435 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 42 + 6523 435 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 43 + 6524 435 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 44 + 6525 435 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 45 + 6526 436 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 46 + 6527 436 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 47 + 6528 436 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 48 + 6529 436 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 49 + 6530 436 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 50 + 6531 436 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 51 + 6532 436 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 52 + 6533 436 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 53 + 6534 436 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 54 + 6535 436 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 55 + 6536 436 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 56 + 6537 436 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 57 + 6538 436 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 58 + 6539 436 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 59 + 6540 436 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 60 + 6541 437 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 1 + 6542 437 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 2 + 6543 437 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 3 + 6544 437 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 4 + 6545 437 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 5 + 6546 437 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 6 + 6547 437 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 7 + 6548 437 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 8 + 6549 437 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 9 + 6550 437 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 10 + 6551 437 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 11 + 6552 437 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 12 + 6553 437 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 13 + 6554 437 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 14 + 6555 437 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 15 + 6556 438 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 16 + 6557 438 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 17 + 6558 438 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 18 + 6559 438 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 19 + 6560 438 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 20 + 6561 438 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 21 + 6562 438 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 22 + 6563 438 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 23 + 6564 438 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 24 + 6565 438 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 25 + 6566 438 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 26 + 6567 438 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 27 + 6568 438 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 28 + 6569 438 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 29 + 6570 438 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 30 + 6571 439 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 31 + 6572 439 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 32 + 6573 439 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 33 + 6574 439 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 34 + 6575 439 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 35 + 6576 439 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 36 + 6577 439 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 37 + 6578 439 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 38 + 6579 439 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 39 + 6580 439 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 40 + 6581 439 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 41 + 6582 439 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 42 + 6583 439 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 43 + 6584 439 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 44 + 6585 439 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 45 + 6586 440 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 46 + 6587 440 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 47 + 6588 440 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 48 + 6589 440 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 49 + 6590 440 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 50 + 6591 440 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 51 + 6592 440 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 52 + 6593 440 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 53 + 6594 440 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 54 + 6595 440 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 55 + 6596 440 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 56 + 6597 440 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 57 + 6598 440 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 58 + 6599 440 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 59 + 6600 440 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 60 + 6601 441 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 1 + 6602 441 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 2 + 6603 441 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 3 + 6604 441 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 4 + 6605 441 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 5 + 6606 441 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 6 + 6607 441 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 7 + 6608 441 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 8 + 6609 441 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 9 + 6610 441 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 10 + 6611 441 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 11 + 6612 441 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 12 + 6613 441 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 13 + 6614 441 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 14 + 6615 441 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 15 + 6616 442 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 16 + 6617 442 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 17 + 6618 442 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 18 + 6619 442 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 19 + 6620 442 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 20 + 6621 442 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 21 + 6622 442 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 22 + 6623 442 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 23 + 6624 442 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 24 + 6625 442 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 25 + 6626 442 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 26 + 6627 442 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 27 + 6628 442 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 28 + 6629 442 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 29 + 6630 442 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 30 + 6631 443 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 31 + 6632 443 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 32 + 6633 443 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 33 + 6634 443 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 34 + 6635 443 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 35 + 6636 443 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 36 + 6637 443 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 37 + 6638 443 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 38 + 6639 443 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 39 + 6640 443 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 40 + 6641 443 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 41 + 6642 443 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 42 + 6643 443 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 43 + 6644 443 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 44 + 6645 443 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 45 + 6646 444 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 46 + 6647 444 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 47 + 6648 444 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 48 + 6649 444 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 49 + 6650 444 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 50 + 6651 444 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 51 + 6652 444 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 52 + 6653 444 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 53 + 6654 444 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 54 + 6655 444 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 55 + 6656 444 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 56 + 6657 444 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 57 + 6658 444 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 58 + 6659 444 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 59 + 6660 444 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 60 + 6661 445 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 1 + 6662 445 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 2 + 6663 445 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 3 + 6664 445 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 4 + 6665 445 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 5 + 6666 445 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 6 + 6667 445 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 7 + 6668 445 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 8 + 6669 445 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 9 + 6670 445 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 10 + 6671 445 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 11 + 6672 445 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 12 + 6673 445 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 13 + 6674 445 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 14 + 6675 445 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 15 + 6676 446 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 16 + 6677 446 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 17 + 6678 446 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 18 + 6679 446 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 19 + 6680 446 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 20 + 6681 446 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 21 + 6682 446 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 22 + 6683 446 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 23 + 6684 446 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 24 + 6685 446 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 25 + 6686 446 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 26 + 6687 446 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 27 + 6688 446 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 28 + 6689 446 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 29 + 6690 446 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 30 + 6691 447 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 31 + 6692 447 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 32 + 6693 447 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 33 + 6694 447 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 34 + 6695 447 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 35 + 6696 447 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 36 + 6697 447 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 37 + 6698 447 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 38 + 6699 447 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 39 + 6700 447 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 40 + 6701 447 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 41 + 6702 447 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 42 + 6703 447 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 43 + 6704 447 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 44 + 6705 447 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 45 + 6706 448 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 46 + 6707 448 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 47 + 6708 448 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 48 + 6709 448 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 49 + 6710 448 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 50 + 6711 448 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 51 + 6712 448 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 52 + 6713 448 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 53 + 6714 448 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 54 + 6715 448 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 55 + 6716 448 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 56 + 6717 448 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 57 + 6718 448 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 58 + 6719 448 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 59 + 6720 448 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 60 + 6721 449 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 1 + 6722 449 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 2 + 6723 449 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 3 + 6724 449 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 4 + 6725 449 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 5 + 6726 449 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 6 + 6727 449 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 7 + 6728 449 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 8 + 6729 449 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 9 + 6730 449 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 10 + 6731 449 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 11 + 6732 449 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 12 + 6733 449 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 13 + 6734 449 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 14 + 6735 449 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 15 + 6736 450 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 16 + 6737 450 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 17 + 6738 450 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 18 + 6739 450 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 19 + 6740 450 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 20 + 6741 450 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 21 + 6742 450 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 22 + 6743 450 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 23 + 6744 450 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 24 + 6745 450 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 25 + 6746 450 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 26 + 6747 450 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 27 + 6748 450 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 28 + 6749 450 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 29 + 6750 450 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 30 + 6751 451 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 31 + 6752 451 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 32 + 6753 451 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 33 + 6754 451 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 34 + 6755 451 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 35 + 6756 451 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 36 + 6757 451 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 37 + 6758 451 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 38 + 6759 451 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 39 + 6760 451 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 40 + 6761 451 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 41 + 6762 451 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 42 + 6763 451 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 43 + 6764 451 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 44 + 6765 451 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 45 + 6766 452 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 46 + 6767 452 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 47 + 6768 452 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 48 + 6769 452 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 49 + 6770 452 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 50 + 6771 452 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 51 + 6772 452 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 52 + 6773 452 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 53 + 6774 452 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 54 + 6775 452 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 55 + 6776 452 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 56 + 6777 452 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 57 + 6778 452 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 58 + 6779 452 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 59 + 6780 452 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 60 + 6781 453 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 1 + 6782 453 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 2 + 6783 453 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 3 + 6784 453 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 4 + 6785 453 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 5 + 6786 453 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 6 + 6787 453 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 7 + 6788 453 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 8 + 6789 453 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 9 + 6790 453 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 10 + 6791 453 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 11 + 6792 453 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 12 + 6793 453 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 13 + 6794 453 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 14 + 6795 453 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 15 + 6796 454 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 16 + 6797 454 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 17 + 6798 454 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 18 + 6799 454 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 19 + 6800 454 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 20 + 6801 454 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 21 + 6802 454 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 22 + 6803 454 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 23 + 6804 454 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 24 + 6805 454 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 25 + 6806 454 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 26 + 6807 454 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 27 + 6808 454 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 28 + 6809 454 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 29 + 6810 454 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 30 + 6811 455 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 31 + 6812 455 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 32 + 6813 455 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 33 + 6814 455 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 34 + 6815 455 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 35 + 6816 455 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 36 + 6817 455 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 37 + 6818 455 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 38 + 6819 455 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 39 + 6820 455 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 40 + 6821 455 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 41 + 6822 455 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 42 + 6823 455 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 43 + 6824 455 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 44 + 6825 455 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 45 + 6826 456 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 46 + 6827 456 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 47 + 6828 456 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 48 + 6829 456 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 49 + 6830 456 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 50 + 6831 456 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 51 + 6832 456 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 52 + 6833 456 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 53 + 6834 456 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 54 + 6835 456 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 55 + 6836 456 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 56 + 6837 456 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 57 + 6838 456 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 58 + 6839 456 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 59 + 6840 456 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 60 + 6841 457 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 1 + 6842 457 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 2 + 6843 457 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 3 + 6844 457 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 4 + 6845 457 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 5 + 6846 457 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 6 + 6847 457 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 7 + 6848 457 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 8 + 6849 457 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 9 + 6850 457 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 10 + 6851 457 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 11 + 6852 457 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 12 + 6853 457 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 13 + 6854 457 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 14 + 6855 457 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 15 + 6856 458 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 16 + 6857 458 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 17 + 6858 458 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 18 + 6859 458 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 19 + 6860 458 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 20 + 6861 458 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 21 + 6862 458 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 22 + 6863 458 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 23 + 6864 458 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 24 + 6865 458 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 25 + 6866 458 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 26 + 6867 458 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 27 + 6868 458 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 28 + 6869 458 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 29 + 6870 458 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 30 + 6871 459 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 31 + 6872 459 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 32 + 6873 459 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 33 + 6874 459 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 34 + 6875 459 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 35 + 6876 459 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 36 + 6877 459 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 37 + 6878 459 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 38 + 6879 459 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 39 + 6880 459 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 40 + 6881 459 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 41 + 6882 459 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 42 + 6883 459 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 43 + 6884 459 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 44 + 6885 459 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 45 + 6886 460 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 46 + 6887 460 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 47 + 6888 460 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 48 + 6889 460 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 49 + 6890 460 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 50 + 6891 460 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 51 + 6892 460 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 52 + 6893 460 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 53 + 6894 460 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 54 + 6895 460 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 55 + 6896 460 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 56 + 6897 460 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 57 + 6898 460 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 58 + 6899 460 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 59 + 6900 460 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 60 + 6901 461 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 1 + 6902 461 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 2 + 6903 461 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 3 + 6904 461 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 4 + 6905 461 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 5 + 6906 461 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 6 + 6907 461 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 7 + 6908 461 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 8 + 6909 461 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 9 + 6910 461 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 10 + 6911 461 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 11 + 6912 461 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 12 + 6913 461 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 13 + 6914 461 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 14 + 6915 461 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 15 + 6916 462 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 16 + 6917 462 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 17 + 6918 462 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 18 + 6919 462 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 19 + 6920 462 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 20 + 6921 462 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 21 + 6922 462 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 22 + 6923 462 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 23 + 6924 462 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 24 + 6925 462 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 25 + 6926 462 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 26 + 6927 462 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 27 + 6928 462 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 28 + 6929 462 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 29 + 6930 462 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 30 + 6931 463 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 31 + 6932 463 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 32 + 6933 463 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 33 + 6934 463 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 34 + 6935 463 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 35 + 6936 463 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 36 + 6937 463 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 37 + 6938 463 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 38 + 6939 463 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 39 + 6940 463 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 40 + 6941 463 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 41 + 6942 463 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 42 + 6943 463 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 43 + 6944 463 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 44 + 6945 463 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 45 + 6946 464 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 46 + 6947 464 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 47 + 6948 464 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 48 + 6949 464 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 49 + 6950 464 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 50 + 6951 464 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 51 + 6952 464 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 52 + 6953 464 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 53 + 6954 464 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 54 + 6955 464 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 55 + 6956 464 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 56 + 6957 464 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 57 + 6958 464 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 58 + 6959 464 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 59 + 6960 464 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 60 + 6961 465 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 1 + 6962 465 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 2 + 6963 465 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 3 + 6964 465 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 4 + 6965 465 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 5 + 6966 465 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 6 + 6967 465 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 7 + 6968 465 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 8 + 6969 465 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 9 + 6970 465 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 10 + 6971 465 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 11 + 6972 465 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 12 + 6973 465 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 13 + 6974 465 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 14 + 6975 465 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 15 + 6976 466 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 16 + 6977 466 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 17 + 6978 466 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 18 + 6979 466 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 19 + 6980 466 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 20 + 6981 466 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 21 + 6982 466 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 22 + 6983 466 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 23 + 6984 466 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 24 + 6985 466 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 25 + 6986 466 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 26 + 6987 466 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 27 + 6988 466 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 28 + 6989 466 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 29 + 6990 466 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 30 + 6991 467 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 31 + 6992 467 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 32 + 6993 467 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 33 + 6994 467 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 34 + 6995 467 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 35 + 6996 467 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 36 + 6997 467 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 37 + 6998 467 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 38 + 6999 467 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 39 + 7000 467 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 40 + 7001 467 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 41 + 7002 467 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 42 + 7003 467 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 43 + 7004 467 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 44 + 7005 467 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 45 + 7006 468 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 46 + 7007 468 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 47 + 7008 468 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 48 + 7009 468 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 49 + 7010 468 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 50 + 7011 468 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 51 + 7012 468 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 52 + 7013 468 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 53 + 7014 468 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 54 + 7015 468 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 55 + 7016 468 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 56 + 7017 468 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 57 + 7018 468 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 58 + 7019 468 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 59 + 7020 468 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 60 + 7021 469 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 1 + 7022 469 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 2 + 7023 469 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 3 + 7024 469 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 4 + 7025 469 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 5 + 7026 469 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 6 + 7027 469 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 7 + 7028 469 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 8 + 7029 469 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 9 + 7030 469 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 10 + 7031 469 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 11 + 7032 469 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 12 + 7033 469 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 13 + 7034 469 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 14 + 7035 469 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 15 + 7036 470 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 16 + 7037 470 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 17 + 7038 470 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 18 + 7039 470 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 19 + 7040 470 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 20 + 7041 470 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 21 + 7042 470 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 22 + 7043 470 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 23 + 7044 470 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 24 + 7045 470 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 25 + 7046 470 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 26 + 7047 470 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 27 + 7048 470 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 28 + 7049 470 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 29 + 7050 470 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 30 + 7051 471 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 31 + 7052 471 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 32 + 7053 471 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 33 + 7054 471 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 34 + 7055 471 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 35 + 7056 471 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 36 + 7057 471 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 37 + 7058 471 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 38 + 7059 471 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 39 + 7060 471 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 40 + 7061 471 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 41 + 7062 471 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 42 + 7063 471 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 43 + 7064 471 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 44 + 7065 471 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 45 + 7066 472 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 46 + 7067 472 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 47 + 7068 472 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 48 + 7069 472 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 49 + 7070 472 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 50 + 7071 472 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 51 + 7072 472 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 52 + 7073 472 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 53 + 7074 472 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 54 + 7075 472 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 55 + 7076 472 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 56 + 7077 472 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 57 + 7078 472 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 58 + 7079 472 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 59 + 7080 472 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 60 + 7081 473 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 1 + 7082 473 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 2 + 7083 473 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 3 + 7084 473 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 4 + 7085 473 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 5 + 7086 473 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 6 + 7087 473 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 7 + 7088 473 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 8 + 7089 473 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 9 + 7090 473 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 10 + 7091 473 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 11 + 7092 473 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 12 + 7093 473 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 13 + 7094 473 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 14 + 7095 473 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 15 + 7096 474 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 16 + 7097 474 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 17 + 7098 474 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 18 + 7099 474 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 19 + 7100 474 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 20 + 7101 474 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 21 + 7102 474 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 22 + 7103 474 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 23 + 7104 474 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 24 + 7105 474 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 25 + 7106 474 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 26 + 7107 474 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 27 + 7108 474 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 28 + 7109 474 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 29 + 7110 474 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 30 + 7111 475 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 31 + 7112 475 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 32 + 7113 475 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 33 + 7114 475 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 34 + 7115 475 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 35 + 7116 475 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 36 + 7117 475 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 37 + 7118 475 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 38 + 7119 475 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 39 + 7120 475 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 40 + 7121 475 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 41 + 7122 475 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 42 + 7123 475 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 43 + 7124 475 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 44 + 7125 475 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 45 + 7126 476 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 46 + 7127 476 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 47 + 7128 476 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 48 + 7129 476 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 49 + 7130 476 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 50 + 7131 476 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 51 + 7132 476 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 52 + 7133 476 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 53 + 7134 476 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 54 + 7135 476 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 55 + 7136 476 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 56 + 7137 476 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 57 + 7138 476 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 58 + 7139 476 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 59 + 7140 476 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 60 + 7141 477 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 1 + 7142 477 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 2 + 7143 477 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 3 + 7144 477 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 4 + 7145 477 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 5 + 7146 477 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 6 + 7147 477 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 7 + 7148 477 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 8 + 7149 477 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 9 + 7150 477 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 10 + 7151 477 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 11 + 7152 477 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 12 + 7153 477 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 13 + 7154 477 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 14 + 7155 477 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 15 + 7156 478 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 16 + 7157 478 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 17 + 7158 478 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 18 + 7159 478 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 19 + 7160 478 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 20 + 7161 478 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 21 + 7162 478 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 22 + 7163 478 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 23 + 7164 478 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 24 + 7165 478 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 25 + 7166 478 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 26 + 7167 478 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 27 + 7168 478 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 28 + 7169 478 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 29 + 7170 478 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 30 + 7171 479 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 31 + 7172 479 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 32 + 7173 479 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 33 + 7174 479 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 34 + 7175 479 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 35 + 7176 479 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 36 + 7177 479 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 37 + 7178 479 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 38 + 7179 479 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 39 + 7180 479 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 40 + 7181 479 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 41 + 7182 479 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 42 + 7183 479 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 43 + 7184 479 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 44 + 7185 479 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 45 + 7186 480 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 46 + 7187 480 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 47 + 7188 480 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 48 + 7189 480 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 49 + 7190 480 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 50 + 7191 480 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 51 + 7192 480 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 52 + 7193 480 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 53 + 7194 480 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 54 + 7195 480 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 55 + 7196 480 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 56 + 7197 480 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 57 + 7198 480 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 58 + 7199 480 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 59 + 7200 480 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 60 + 7201 481 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 1 + 7202 481 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 2 + 7203 481 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 3 + 7204 481 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 4 + 7205 481 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 5 + 7206 481 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 6 + 7207 481 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 7 + 7208 481 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 8 + 7209 481 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 9 + 7210 481 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 10 + 7211 481 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 11 + 7212 481 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 12 + 7213 481 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 13 + 7214 481 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 14 + 7215 481 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 15 + 7216 482 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 16 + 7217 482 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 17 + 7218 482 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 18 + 7219 482 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 19 + 7220 482 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 20 + 7221 482 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 21 + 7222 482 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 22 + 7223 482 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 23 + 7224 482 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 24 + 7225 482 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 25 + 7226 482 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 26 + 7227 482 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 27 + 7228 482 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 28 + 7229 482 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 29 + 7230 482 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 30 + 7231 483 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 31 + 7232 483 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 32 + 7233 483 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 33 + 7234 483 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 34 + 7235 483 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 35 + 7236 483 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 36 + 7237 483 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 37 + 7238 483 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 38 + 7239 483 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 39 + 7240 483 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 40 + 7241 483 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 41 + 7242 483 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 42 + 7243 483 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 43 + 7244 483 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 44 + 7245 483 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 45 + 7246 484 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 46 + 7247 484 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 47 + 7248 484 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 48 + 7249 484 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 49 + 7250 484 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 50 + 7251 484 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 51 + 7252 484 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 52 + 7253 484 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 53 + 7254 484 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 54 + 7255 484 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 55 + 7256 484 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 56 + 7257 484 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 57 + 7258 484 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 58 + 7259 484 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 59 + 7260 484 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 60 + 7261 485 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 1 + 7262 485 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 2 + 7263 485 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 3 + 7264 485 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 4 + 7265 485 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 5 + 7266 485 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 6 + 7267 485 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 7 + 7268 485 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 8 + 7269 485 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 9 + 7270 485 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 10 + 7271 485 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 11 + 7272 485 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 12 + 7273 485 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 13 + 7274 485 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 14 + 7275 485 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 15 + 7276 486 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 16 + 7277 486 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 17 + 7278 486 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 18 + 7279 486 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 19 + 7280 486 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 20 + 7281 486 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 21 + 7282 486 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 22 + 7283 486 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 23 + 7284 486 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 24 + 7285 486 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 25 + 7286 486 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 26 + 7287 486 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 27 + 7288 486 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 28 + 7289 486 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 29 + 7290 486 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 30 + 7291 487 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 31 + 7292 487 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 32 + 7293 487 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 33 + 7294 487 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 34 + 7295 487 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 35 + 7296 487 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 36 + 7297 487 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 37 + 7298 487 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 38 + 7299 487 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 39 + 7300 487 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 40 + 7301 487 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 41 + 7302 487 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 42 + 7303 487 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 43 + 7304 487 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 44 + 7305 487 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 45 + 7306 488 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 46 + 7307 488 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 47 + 7308 488 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 48 + 7309 488 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 49 + 7310 488 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 50 + 7311 488 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 51 + 7312 488 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 52 + 7313 488 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 53 + 7314 488 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 54 + 7315 488 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 55 + 7316 488 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 56 + 7317 488 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 57 + 7318 488 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 58 + 7319 488 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 59 + 7320 488 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 60 + 7321 489 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 1 + 7322 489 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 2 + 7323 489 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 3 + 7324 489 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 4 + 7325 489 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 5 + 7326 489 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 6 + 7327 489 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 7 + 7328 489 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 8 + 7329 489 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 9 + 7330 489 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 10 + 7331 489 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 11 + 7332 489 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 12 + 7333 489 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 13 + 7334 489 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 14 + 7335 489 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 15 + 7336 490 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 16 + 7337 490 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 17 + 7338 490 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 18 + 7339 490 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 19 + 7340 490 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 20 + 7341 490 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 21 + 7342 490 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 22 + 7343 490 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 23 + 7344 490 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 24 + 7345 490 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 25 + 7346 490 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 26 + 7347 490 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 27 + 7348 490 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 28 + 7349 490 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 29 + 7350 490 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 30 + 7351 491 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 31 + 7352 491 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 32 + 7353 491 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 33 + 7354 491 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 34 + 7355 491 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 35 + 7356 491 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 36 + 7357 491 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 37 + 7358 491 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 38 + 7359 491 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 39 + 7360 491 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 40 + 7361 491 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 41 + 7362 491 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 42 + 7363 491 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 43 + 7364 491 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 44 + 7365 491 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 45 + 7366 492 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 46 + 7367 492 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 47 + 7368 492 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 48 + 7369 492 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 49 + 7370 492 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 50 + 7371 492 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 51 + 7372 492 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 52 + 7373 492 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 53 + 7374 492 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 54 + 7375 492 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 55 + 7376 492 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 56 + 7377 492 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 57 + 7378 492 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 58 + 7379 492 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 59 + 7380 492 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 60 + 7381 493 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 1 + 7382 493 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 2 + 7383 493 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 3 + 7384 493 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 4 + 7385 493 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 5 + 7386 493 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 6 + 7387 493 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 7 + 7388 493 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 8 + 7389 493 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 9 + 7390 493 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 10 + 7391 493 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 11 + 7392 493 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 12 + 7393 493 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 13 + 7394 493 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 14 + 7395 493 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 15 + 7396 494 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 16 + 7397 494 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 17 + 7398 494 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 18 + 7399 494 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 19 + 7400 494 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 20 + 7401 494 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 21 + 7402 494 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 22 + 7403 494 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 23 + 7404 494 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 24 + 7405 494 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 25 + 7406 494 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 26 + 7407 494 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 27 + 7408 494 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 28 + 7409 494 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 29 + 7410 494 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 30 + 7411 495 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 31 + 7412 495 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 32 + 7413 495 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 33 + 7414 495 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 34 + 7415 495 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 35 + 7416 495 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 36 + 7417 495 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 37 + 7418 495 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 38 + 7419 495 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 39 + 7420 495 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 40 + 7421 495 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 41 + 7422 495 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 42 + 7423 495 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 43 + 7424 495 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 44 + 7425 495 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 45 + 7426 496 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 46 + 7427 496 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 47 + 7428 496 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 48 + 7429 496 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 49 + 7430 496 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 50 + 7431 496 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 51 + 7432 496 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 52 + 7433 496 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 53 + 7434 496 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 54 + 7435 496 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 55 + 7436 496 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 56 + 7437 496 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 57 + 7438 496 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 58 + 7439 496 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 59 + 7440 496 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 60 + 7441 497 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 1 + 7442 497 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 2 + 7443 497 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 3 + 7444 497 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 4 + 7445 497 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 5 + 7446 497 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 6 + 7447 497 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 7 + 7448 497 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 8 + 7449 497 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 9 + 7450 497 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 10 + 7451 497 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 11 + 7452 497 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 12 + 7453 497 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 13 + 7454 497 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 14 + 7455 497 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 15 + 7456 498 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 16 + 7457 498 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 17 + 7458 498 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 18 + 7459 498 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 19 + 7460 498 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 20 + 7461 498 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 21 + 7462 498 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 22 + 7463 498 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 23 + 7464 498 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 24 + 7465 498 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 25 + 7466 498 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 26 + 7467 498 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 27 + 7468 498 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 28 + 7469 498 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 29 + 7470 498 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 30 + 7471 499 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 31 + 7472 499 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 32 + 7473 499 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 33 + 7474 499 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 34 + 7475 499 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 35 + 7476 499 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 36 + 7477 499 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 37 + 7478 499 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 38 + 7479 499 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 39 + 7480 499 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 40 + 7481 499 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 41 + 7482 499 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 42 + 7483 499 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 43 + 7484 499 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 44 + 7485 499 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 45 + 7486 500 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 46 + 7487 500 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 47 + 7488 500 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 48 + 7489 500 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 49 + 7490 500 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 50 + 7491 500 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 51 + 7492 500 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 52 + 7493 500 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 53 + 7494 500 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 54 + 7495 500 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 55 + 7496 500 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 56 + 7497 500 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 57 + 7498 500 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 58 + 7499 500 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 59 + 7500 500 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 60 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/test/data/siesta/siesta_out_simple/Au_cell.TSHS b/test/data/siesta/siesta_out_simple/Au_cell.TSHS new file mode 100644 index 0000000..38c456d Binary files /dev/null and b/test/data/siesta/siesta_out_simple/Au_cell.TSHS differ diff --git a/test/data/siesta/siesta_out_simple/RUN.fdf b/test/data/siesta/siesta_out_simple/RUN.fdf new file mode 100644 index 0000000..cb81c36 --- /dev/null +++ b/test/data/siesta/siesta_out_simple/RUN.fdf @@ -0,0 +1,117 @@ +#SpinOrbit .true. +#NonCollinearSpin .true. +#SpinPolarized .true. + + +SystemName 1Au # Descriptive name of the system +SystemLabel Au_cell # Short name for naming files + +# Output options + + +# Species and atoms + + +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel + +%block Ps.lmax + Au 3 +%endblock Ps.lmax +# Basis + + +%block PAO.Basis +Au 3 0.025 # Species label, number of l-shells + n=6 0 2 E 99.0 3.76 + 6.520 4.180 + 1.000 1.000 + n=6 1 1 E 54.3 3.96 + 6.90 + 1.000 + n=5 2 2 E 54.3 4.11 # n, l, Nzeta + 6.180 2.350 + 1.000 1.000 +%endblock PAO.Basis + + +### Basis +#PAO.EnergyShift 100 meV +#PAO.BasisSize DZP + + +#%block GeometryConstraints +#position from 1 to 72 +#position from -1 to -72 +#%endblock GeometryConstraints + +%block kgrid_Monkhorst_Pack + 10 0 0 0.0 + 0 10 0 0.0 + 0 0 10 0.0 +%endblock kgrid_Monkhorst_Pack + +#BandLinesScale ReciprocalLatticeVectors +#%block BandLines +# 1 0.00000 0.00000 0.00000 \Gamma +# 20 0.50000 0.00000 0.50000 X +# 20 0.50000 0.25000 0.75000 W +# 20 0.50000 0.50000 0.50000 L +# 20 0.00000 0.00000 0.00000 \Gamma +#%endblock BandLines + + + +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version + + +MeshCutoff 250. Ry # Mesh cutoff. real space mesh + +# SCF options +MaxSCFIterations 5000 # Maximum number of SCF iter +DM.MixingWeight 0.02 # New DM amount for next SCF cycle +DM.Tolerance 1.0E-5 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 6 + +#SolutionMethod Diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing + +# MD options + +#SolutionMethod Transiesta +MD.TypeOfRun CG # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.08 bohr # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +MD.MaxStressTol 0.1 Gpa + + +WriteForces T +WriteCoorStep T +WriteMDhistory T +SaveHS True +TS.HS.Save True +SaveRHO T +WriteMullikenPop 1 + +#MullikenInSCF T +SaveTotalPotential T +SaveElectrostaticPotential T +SaveDeltaRho T + + +#SlabDipoleCorrection T # compensate the dipole of the system at every iteration of the self-consistent cycle + +%include STRUCT.fdf + + + + + diff --git a/test/data/siesta/siesta_out_simple/STRUCT.fdf b/test/data/siesta/siesta_out_simple/STRUCT.fdf new file mode 100644 index 0000000..7c56b75 --- /dev/null +++ b/test/data/siesta/siesta_out_simple/STRUCT.fdf @@ -0,0 +1,20 @@ +LatticeConstant 1.0 Ang +%block LatticeVectors + 4.0782999992 0.0000000000 0.0000000000 + 0.0000000000 4.0782999992 0.0000000000 + 0.0000000000 0.0000000000 4.0782999992 +%endblock LatticeVectors + +NumberOfAtoms 4 +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000 0.000000000 0.000000000 1 # 1: Au + 0.000000000 2.039150000 2.039150000 1 # 2: Au + 2.039150000 0.000000000 2.039150000 1 # 3: Au + 2.039150000 2.039150000 0.000000000 1 # 4: Au +%endblock AtomicCoordinatesAndAtomicSpecies + +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel diff --git a/test/data/siesta/siesta_out_withband/Au_cell.DM b/test/data/siesta/siesta_out_withband/Au_cell.DM new file mode 100644 index 0000000..9e19866 Binary files /dev/null and b/test/data/siesta/siesta_out_withband/Au_cell.DM differ diff --git a/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX b/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX new file mode 100644 index 0000000..1a07d38 --- /dev/null +++ b/test/data/siesta/siesta_out_withband/Au_cell.ORB_INDX @@ -0,0 +1,7522 @@ + 60 7500 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Au 1 6 0 0 1 F s 6.557 0 0 0 1 + 2 1 1 Au 2 6 0 0 2 F s 4.181 0 0 0 2 + 3 1 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 3 + 4 1 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 4 + 5 1 1 Au 5 6 1 1 1 F px 6.893 0 0 0 5 + 6 1 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 6 + 7 1 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 7 + 8 1 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 8 + 9 1 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 9 + 10 1 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 10 + 11 1 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 11 + 12 1 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 12 + 13 1 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 13 + 14 1 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 14 + 15 1 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 15 + 16 2 1 Au 1 6 0 0 1 F s 6.557 0 0 0 16 + 17 2 1 Au 2 6 0 0 2 F s 4.181 0 0 0 17 + 18 2 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 18 + 19 2 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 19 + 20 2 1 Au 5 6 1 1 1 F px 6.893 0 0 0 20 + 21 2 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 21 + 22 2 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 22 + 23 2 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 23 + 24 2 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 24 + 25 2 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 25 + 26 2 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 26 + 27 2 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 27 + 28 2 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 28 + 29 2 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 29 + 30 2 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 30 + 31 3 1 Au 1 6 0 0 1 F s 6.557 0 0 0 31 + 32 3 1 Au 2 6 0 0 2 F s 4.181 0 0 0 32 + 33 3 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 33 + 34 3 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 34 + 35 3 1 Au 5 6 1 1 1 F px 6.893 0 0 0 35 + 36 3 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 36 + 37 3 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 37 + 38 3 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 38 + 39 3 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 39 + 40 3 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 40 + 41 3 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 41 + 42 3 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 42 + 43 3 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 43 + 44 3 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 44 + 45 3 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 45 + 46 4 1 Au 1 6 0 0 1 F s 6.557 0 0 0 46 + 47 4 1 Au 2 6 0 0 2 F s 4.181 0 0 0 47 + 48 4 1 Au 3 6 1 -1 1 F py 6.893 0 0 0 48 + 49 4 1 Au 4 6 1 0 1 F pz 6.893 0 0 0 49 + 50 4 1 Au 5 6 1 1 1 F px 6.893 0 0 0 50 + 51 4 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 0 51 + 52 4 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 0 52 + 53 4 1 Au 8 5 2 0 1 F dz2 6.237 0 0 0 53 + 54 4 1 Au 9 5 2 1 1 F dxz 6.237 0 0 0 54 + 55 4 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 0 55 + 56 4 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 0 56 + 57 4 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 0 57 + 58 4 1 Au 13 5 2 0 2 F dz2 2.353 0 0 0 58 + 59 4 1 Au 14 5 2 1 2 F dxz 2.353 0 0 0 59 + 60 4 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 0 60 + 61 5 1 Au 1 6 0 0 1 F s 6.557 1 0 0 1 + 62 5 1 Au 2 6 0 0 2 F s 4.181 1 0 0 2 + 63 5 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 3 + 64 5 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 4 + 65 5 1 Au 5 6 1 1 1 F px 6.893 1 0 0 5 + 66 5 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 6 + 67 5 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 7 + 68 5 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 8 + 69 5 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 9 + 70 5 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 10 + 71 5 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 11 + 72 5 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 12 + 73 5 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 13 + 74 5 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 14 + 75 5 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 15 + 76 6 1 Au 1 6 0 0 1 F s 6.557 1 0 0 16 + 77 6 1 Au 2 6 0 0 2 F s 4.181 1 0 0 17 + 78 6 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 18 + 79 6 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 19 + 80 6 1 Au 5 6 1 1 1 F px 6.893 1 0 0 20 + 81 6 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 21 + 82 6 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 22 + 83 6 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 23 + 84 6 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 24 + 85 6 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 25 + 86 6 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 26 + 87 6 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 27 + 88 6 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 28 + 89 6 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 29 + 90 6 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 30 + 91 7 1 Au 1 6 0 0 1 F s 6.557 1 0 0 31 + 92 7 1 Au 2 6 0 0 2 F s 4.181 1 0 0 32 + 93 7 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 33 + 94 7 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 34 + 95 7 1 Au 5 6 1 1 1 F px 6.893 1 0 0 35 + 96 7 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 36 + 97 7 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 37 + 98 7 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 38 + 99 7 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 39 + 100 7 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 40 + 101 7 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 41 + 102 7 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 42 + 103 7 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 43 + 104 7 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 44 + 105 7 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 45 + 106 8 1 Au 1 6 0 0 1 F s 6.557 1 0 0 46 + 107 8 1 Au 2 6 0 0 2 F s 4.181 1 0 0 47 + 108 8 1 Au 3 6 1 -1 1 F py 6.893 1 0 0 48 + 109 8 1 Au 4 6 1 0 1 F pz 6.893 1 0 0 49 + 110 8 1 Au 5 6 1 1 1 F px 6.893 1 0 0 50 + 111 8 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 0 51 + 112 8 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 0 52 + 113 8 1 Au 8 5 2 0 1 F dz2 6.237 1 0 0 53 + 114 8 1 Au 9 5 2 1 1 F dxz 6.237 1 0 0 54 + 115 8 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 0 55 + 116 8 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 0 56 + 117 8 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 0 57 + 118 8 1 Au 13 5 2 0 2 F dz2 2.353 1 0 0 58 + 119 8 1 Au 14 5 2 1 2 F dxz 2.353 1 0 0 59 + 120 8 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 0 60 + 121 9 1 Au 1 6 0 0 1 F s 6.557 2 0 0 1 + 122 9 1 Au 2 6 0 0 2 F s 4.181 2 0 0 2 + 123 9 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 3 + 124 9 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 4 + 125 9 1 Au 5 6 1 1 1 F px 6.893 2 0 0 5 + 126 9 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 6 + 127 9 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 7 + 128 9 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 8 + 129 9 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 9 + 130 9 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 10 + 131 9 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 11 + 132 9 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 12 + 133 9 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 13 + 134 9 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 14 + 135 9 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 15 + 136 10 1 Au 1 6 0 0 1 F s 6.557 2 0 0 16 + 137 10 1 Au 2 6 0 0 2 F s 4.181 2 0 0 17 + 138 10 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 18 + 139 10 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 19 + 140 10 1 Au 5 6 1 1 1 F px 6.893 2 0 0 20 + 141 10 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 21 + 142 10 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 22 + 143 10 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 23 + 144 10 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 24 + 145 10 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 25 + 146 10 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 26 + 147 10 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 27 + 148 10 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 28 + 149 10 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 29 + 150 10 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 30 + 151 11 1 Au 1 6 0 0 1 F s 6.557 2 0 0 31 + 152 11 1 Au 2 6 0 0 2 F s 4.181 2 0 0 32 + 153 11 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 33 + 154 11 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 34 + 155 11 1 Au 5 6 1 1 1 F px 6.893 2 0 0 35 + 156 11 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 36 + 157 11 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 37 + 158 11 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 38 + 159 11 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 39 + 160 11 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 40 + 161 11 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 41 + 162 11 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 42 + 163 11 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 43 + 164 11 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 44 + 165 11 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 45 + 166 12 1 Au 1 6 0 0 1 F s 6.557 2 0 0 46 + 167 12 1 Au 2 6 0 0 2 F s 4.181 2 0 0 47 + 168 12 1 Au 3 6 1 -1 1 F py 6.893 2 0 0 48 + 169 12 1 Au 4 6 1 0 1 F pz 6.893 2 0 0 49 + 170 12 1 Au 5 6 1 1 1 F px 6.893 2 0 0 50 + 171 12 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 0 51 + 172 12 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 0 52 + 173 12 1 Au 8 5 2 0 1 F dz2 6.237 2 0 0 53 + 174 12 1 Au 9 5 2 1 1 F dxz 6.237 2 0 0 54 + 175 12 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 0 55 + 176 12 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 0 56 + 177 12 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 0 57 + 178 12 1 Au 13 5 2 0 2 F dz2 2.353 2 0 0 58 + 179 12 1 Au 14 5 2 1 2 F dxz 2.353 2 0 0 59 + 180 12 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 0 60 + 181 13 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 1 + 182 13 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 2 + 183 13 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 3 + 184 13 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 4 + 185 13 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 5 + 186 13 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 6 + 187 13 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 7 + 188 13 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 8 + 189 13 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 9 + 190 13 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 10 + 191 13 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 11 + 192 13 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 12 + 193 13 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 13 + 194 13 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 14 + 195 13 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 15 + 196 14 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 16 + 197 14 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 17 + 198 14 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 18 + 199 14 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 19 + 200 14 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 20 + 201 14 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 21 + 202 14 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 22 + 203 14 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 23 + 204 14 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 24 + 205 14 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 25 + 206 14 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 26 + 207 14 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 27 + 208 14 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 28 + 209 14 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 29 + 210 14 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 30 + 211 15 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 31 + 212 15 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 32 + 213 15 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 33 + 214 15 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 34 + 215 15 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 35 + 216 15 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 36 + 217 15 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 37 + 218 15 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 38 + 219 15 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 39 + 220 15 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 40 + 221 15 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 41 + 222 15 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 42 + 223 15 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 43 + 224 15 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 44 + 225 15 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 45 + 226 16 1 Au 1 6 0 0 1 F s 6.557 -2 0 0 46 + 227 16 1 Au 2 6 0 0 2 F s 4.181 -2 0 0 47 + 228 16 1 Au 3 6 1 -1 1 F py 6.893 -2 0 0 48 + 229 16 1 Au 4 6 1 0 1 F pz 6.893 -2 0 0 49 + 230 16 1 Au 5 6 1 1 1 F px 6.893 -2 0 0 50 + 231 16 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 0 51 + 232 16 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 0 52 + 233 16 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 0 53 + 234 16 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 0 54 + 235 16 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 0 55 + 236 16 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 0 56 + 237 16 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 0 57 + 238 16 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 0 58 + 239 16 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 0 59 + 240 16 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 0 60 + 241 17 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 1 + 242 17 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 2 + 243 17 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 3 + 244 17 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 4 + 245 17 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 5 + 246 17 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 6 + 247 17 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 7 + 248 17 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 8 + 249 17 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 9 + 250 17 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 10 + 251 17 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 11 + 252 17 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 12 + 253 17 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 13 + 254 17 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 14 + 255 17 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 15 + 256 18 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 16 + 257 18 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 17 + 258 18 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 18 + 259 18 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 19 + 260 18 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 20 + 261 18 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 21 + 262 18 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 22 + 263 18 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 23 + 264 18 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 24 + 265 18 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 25 + 266 18 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 26 + 267 18 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 27 + 268 18 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 28 + 269 18 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 29 + 270 18 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 30 + 271 19 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 31 + 272 19 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 32 + 273 19 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 33 + 274 19 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 34 + 275 19 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 35 + 276 19 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 36 + 277 19 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 37 + 278 19 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 38 + 279 19 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 39 + 280 19 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 40 + 281 19 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 41 + 282 19 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 42 + 283 19 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 43 + 284 19 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 44 + 285 19 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 45 + 286 20 1 Au 1 6 0 0 1 F s 6.557 -1 0 0 46 + 287 20 1 Au 2 6 0 0 2 F s 4.181 -1 0 0 47 + 288 20 1 Au 3 6 1 -1 1 F py 6.893 -1 0 0 48 + 289 20 1 Au 4 6 1 0 1 F pz 6.893 -1 0 0 49 + 290 20 1 Au 5 6 1 1 1 F px 6.893 -1 0 0 50 + 291 20 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 0 51 + 292 20 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 0 52 + 293 20 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 0 53 + 294 20 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 0 54 + 295 20 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 0 55 + 296 20 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 0 56 + 297 20 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 0 57 + 298 20 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 0 58 + 299 20 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 0 59 + 300 20 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 0 60 + 301 21 1 Au 1 6 0 0 1 F s 6.557 0 1 0 1 + 302 21 1 Au 2 6 0 0 2 F s 4.181 0 1 0 2 + 303 21 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 3 + 304 21 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 4 + 305 21 1 Au 5 6 1 1 1 F px 6.893 0 1 0 5 + 306 21 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 6 + 307 21 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 7 + 308 21 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 8 + 309 21 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 9 + 310 21 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 10 + 311 21 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 11 + 312 21 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 12 + 313 21 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 13 + 314 21 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 14 + 315 21 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 15 + 316 22 1 Au 1 6 0 0 1 F s 6.557 0 1 0 16 + 317 22 1 Au 2 6 0 0 2 F s 4.181 0 1 0 17 + 318 22 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 18 + 319 22 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 19 + 320 22 1 Au 5 6 1 1 1 F px 6.893 0 1 0 20 + 321 22 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 21 + 322 22 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 22 + 323 22 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 23 + 324 22 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 24 + 325 22 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 25 + 326 22 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 26 + 327 22 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 27 + 328 22 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 28 + 329 22 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 29 + 330 22 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 30 + 331 23 1 Au 1 6 0 0 1 F s 6.557 0 1 0 31 + 332 23 1 Au 2 6 0 0 2 F s 4.181 0 1 0 32 + 333 23 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 33 + 334 23 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 34 + 335 23 1 Au 5 6 1 1 1 F px 6.893 0 1 0 35 + 336 23 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 36 + 337 23 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 37 + 338 23 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 38 + 339 23 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 39 + 340 23 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 40 + 341 23 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 41 + 342 23 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 42 + 343 23 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 43 + 344 23 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 44 + 345 23 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 45 + 346 24 1 Au 1 6 0 0 1 F s 6.557 0 1 0 46 + 347 24 1 Au 2 6 0 0 2 F s 4.181 0 1 0 47 + 348 24 1 Au 3 6 1 -1 1 F py 6.893 0 1 0 48 + 349 24 1 Au 4 6 1 0 1 F pz 6.893 0 1 0 49 + 350 24 1 Au 5 6 1 1 1 F px 6.893 0 1 0 50 + 351 24 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 0 51 + 352 24 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 0 52 + 353 24 1 Au 8 5 2 0 1 F dz2 6.237 0 1 0 53 + 354 24 1 Au 9 5 2 1 1 F dxz 6.237 0 1 0 54 + 355 24 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 0 55 + 356 24 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 0 56 + 357 24 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 0 57 + 358 24 1 Au 13 5 2 0 2 F dz2 2.353 0 1 0 58 + 359 24 1 Au 14 5 2 1 2 F dxz 2.353 0 1 0 59 + 360 24 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 0 60 + 361 25 1 Au 1 6 0 0 1 F s 6.557 1 1 0 1 + 362 25 1 Au 2 6 0 0 2 F s 4.181 1 1 0 2 + 363 25 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 3 + 364 25 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 4 + 365 25 1 Au 5 6 1 1 1 F px 6.893 1 1 0 5 + 366 25 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 6 + 367 25 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 7 + 368 25 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 8 + 369 25 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 9 + 370 25 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 10 + 371 25 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 11 + 372 25 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 12 + 373 25 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 13 + 374 25 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 14 + 375 25 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 15 + 376 26 1 Au 1 6 0 0 1 F s 6.557 1 1 0 16 + 377 26 1 Au 2 6 0 0 2 F s 4.181 1 1 0 17 + 378 26 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 18 + 379 26 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 19 + 380 26 1 Au 5 6 1 1 1 F px 6.893 1 1 0 20 + 381 26 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 21 + 382 26 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 22 + 383 26 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 23 + 384 26 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 24 + 385 26 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 25 + 386 26 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 26 + 387 26 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 27 + 388 26 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 28 + 389 26 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 29 + 390 26 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 30 + 391 27 1 Au 1 6 0 0 1 F s 6.557 1 1 0 31 + 392 27 1 Au 2 6 0 0 2 F s 4.181 1 1 0 32 + 393 27 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 33 + 394 27 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 34 + 395 27 1 Au 5 6 1 1 1 F px 6.893 1 1 0 35 + 396 27 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 36 + 397 27 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 37 + 398 27 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 38 + 399 27 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 39 + 400 27 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 40 + 401 27 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 41 + 402 27 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 42 + 403 27 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 43 + 404 27 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 44 + 405 27 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 45 + 406 28 1 Au 1 6 0 0 1 F s 6.557 1 1 0 46 + 407 28 1 Au 2 6 0 0 2 F s 4.181 1 1 0 47 + 408 28 1 Au 3 6 1 -1 1 F py 6.893 1 1 0 48 + 409 28 1 Au 4 6 1 0 1 F pz 6.893 1 1 0 49 + 410 28 1 Au 5 6 1 1 1 F px 6.893 1 1 0 50 + 411 28 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 0 51 + 412 28 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 0 52 + 413 28 1 Au 8 5 2 0 1 F dz2 6.237 1 1 0 53 + 414 28 1 Au 9 5 2 1 1 F dxz 6.237 1 1 0 54 + 415 28 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 0 55 + 416 28 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 0 56 + 417 28 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 0 57 + 418 28 1 Au 13 5 2 0 2 F dz2 2.353 1 1 0 58 + 419 28 1 Au 14 5 2 1 2 F dxz 2.353 1 1 0 59 + 420 28 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 0 60 + 421 29 1 Au 1 6 0 0 1 F s 6.557 2 1 0 1 + 422 29 1 Au 2 6 0 0 2 F s 4.181 2 1 0 2 + 423 29 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 3 + 424 29 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 4 + 425 29 1 Au 5 6 1 1 1 F px 6.893 2 1 0 5 + 426 29 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 6 + 427 29 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 7 + 428 29 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 8 + 429 29 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 9 + 430 29 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 10 + 431 29 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 11 + 432 29 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 12 + 433 29 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 13 + 434 29 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 14 + 435 29 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 15 + 436 30 1 Au 1 6 0 0 1 F s 6.557 2 1 0 16 + 437 30 1 Au 2 6 0 0 2 F s 4.181 2 1 0 17 + 438 30 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 18 + 439 30 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 19 + 440 30 1 Au 5 6 1 1 1 F px 6.893 2 1 0 20 + 441 30 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 21 + 442 30 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 22 + 443 30 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 23 + 444 30 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 24 + 445 30 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 25 + 446 30 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 26 + 447 30 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 27 + 448 30 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 28 + 449 30 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 29 + 450 30 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 30 + 451 31 1 Au 1 6 0 0 1 F s 6.557 2 1 0 31 + 452 31 1 Au 2 6 0 0 2 F s 4.181 2 1 0 32 + 453 31 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 33 + 454 31 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 34 + 455 31 1 Au 5 6 1 1 1 F px 6.893 2 1 0 35 + 456 31 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 36 + 457 31 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 37 + 458 31 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 38 + 459 31 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 39 + 460 31 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 40 + 461 31 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 41 + 462 31 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 42 + 463 31 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 43 + 464 31 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 44 + 465 31 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 45 + 466 32 1 Au 1 6 0 0 1 F s 6.557 2 1 0 46 + 467 32 1 Au 2 6 0 0 2 F s 4.181 2 1 0 47 + 468 32 1 Au 3 6 1 -1 1 F py 6.893 2 1 0 48 + 469 32 1 Au 4 6 1 0 1 F pz 6.893 2 1 0 49 + 470 32 1 Au 5 6 1 1 1 F px 6.893 2 1 0 50 + 471 32 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 0 51 + 472 32 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 0 52 + 473 32 1 Au 8 5 2 0 1 F dz2 6.237 2 1 0 53 + 474 32 1 Au 9 5 2 1 1 F dxz 6.237 2 1 0 54 + 475 32 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 0 55 + 476 32 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 0 56 + 477 32 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 0 57 + 478 32 1 Au 13 5 2 0 2 F dz2 2.353 2 1 0 58 + 479 32 1 Au 14 5 2 1 2 F dxz 2.353 2 1 0 59 + 480 32 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 0 60 + 481 33 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 1 + 482 33 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 2 + 483 33 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 3 + 484 33 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 4 + 485 33 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 5 + 486 33 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 6 + 487 33 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 7 + 488 33 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 8 + 489 33 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 9 + 490 33 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 10 + 491 33 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 11 + 492 33 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 12 + 493 33 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 13 + 494 33 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 14 + 495 33 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 15 + 496 34 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 16 + 497 34 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 17 + 498 34 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 18 + 499 34 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 19 + 500 34 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 20 + 501 34 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 21 + 502 34 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 22 + 503 34 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 23 + 504 34 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 24 + 505 34 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 25 + 506 34 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 26 + 507 34 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 27 + 508 34 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 28 + 509 34 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 29 + 510 34 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 30 + 511 35 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 31 + 512 35 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 32 + 513 35 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 33 + 514 35 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 34 + 515 35 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 35 + 516 35 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 36 + 517 35 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 37 + 518 35 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 38 + 519 35 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 39 + 520 35 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 40 + 521 35 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 41 + 522 35 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 42 + 523 35 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 43 + 524 35 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 44 + 525 35 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 45 + 526 36 1 Au 1 6 0 0 1 F s 6.557 -2 1 0 46 + 527 36 1 Au 2 6 0 0 2 F s 4.181 -2 1 0 47 + 528 36 1 Au 3 6 1 -1 1 F py 6.893 -2 1 0 48 + 529 36 1 Au 4 6 1 0 1 F pz 6.893 -2 1 0 49 + 530 36 1 Au 5 6 1 1 1 F px 6.893 -2 1 0 50 + 531 36 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 0 51 + 532 36 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 0 52 + 533 36 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 0 53 + 534 36 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 0 54 + 535 36 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 0 55 + 536 36 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 0 56 + 537 36 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 0 57 + 538 36 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 0 58 + 539 36 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 0 59 + 540 36 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 0 60 + 541 37 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 1 + 542 37 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 2 + 543 37 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 3 + 544 37 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 4 + 545 37 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 5 + 546 37 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 6 + 547 37 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 7 + 548 37 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 8 + 549 37 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 9 + 550 37 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 10 + 551 37 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 11 + 552 37 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 12 + 553 37 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 13 + 554 37 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 14 + 555 37 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 15 + 556 38 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 16 + 557 38 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 17 + 558 38 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 18 + 559 38 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 19 + 560 38 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 20 + 561 38 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 21 + 562 38 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 22 + 563 38 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 23 + 564 38 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 24 + 565 38 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 25 + 566 38 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 26 + 567 38 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 27 + 568 38 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 28 + 569 38 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 29 + 570 38 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 30 + 571 39 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 31 + 572 39 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 32 + 573 39 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 33 + 574 39 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 34 + 575 39 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 35 + 576 39 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 36 + 577 39 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 37 + 578 39 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 38 + 579 39 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 39 + 580 39 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 40 + 581 39 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 41 + 582 39 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 42 + 583 39 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 43 + 584 39 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 44 + 585 39 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 45 + 586 40 1 Au 1 6 0 0 1 F s 6.557 -1 1 0 46 + 587 40 1 Au 2 6 0 0 2 F s 4.181 -1 1 0 47 + 588 40 1 Au 3 6 1 -1 1 F py 6.893 -1 1 0 48 + 589 40 1 Au 4 6 1 0 1 F pz 6.893 -1 1 0 49 + 590 40 1 Au 5 6 1 1 1 F px 6.893 -1 1 0 50 + 591 40 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 0 51 + 592 40 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 0 52 + 593 40 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 0 53 + 594 40 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 0 54 + 595 40 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 0 55 + 596 40 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 0 56 + 597 40 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 0 57 + 598 40 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 0 58 + 599 40 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 0 59 + 600 40 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 0 60 + 601 41 1 Au 1 6 0 0 1 F s 6.557 0 2 0 1 + 602 41 1 Au 2 6 0 0 2 F s 4.181 0 2 0 2 + 603 41 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 3 + 604 41 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 4 + 605 41 1 Au 5 6 1 1 1 F px 6.893 0 2 0 5 + 606 41 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 6 + 607 41 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 7 + 608 41 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 8 + 609 41 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 9 + 610 41 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 10 + 611 41 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 11 + 612 41 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 12 + 613 41 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 13 + 614 41 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 14 + 615 41 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 15 + 616 42 1 Au 1 6 0 0 1 F s 6.557 0 2 0 16 + 617 42 1 Au 2 6 0 0 2 F s 4.181 0 2 0 17 + 618 42 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 18 + 619 42 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 19 + 620 42 1 Au 5 6 1 1 1 F px 6.893 0 2 0 20 + 621 42 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 21 + 622 42 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 22 + 623 42 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 23 + 624 42 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 24 + 625 42 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 25 + 626 42 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 26 + 627 42 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 27 + 628 42 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 28 + 629 42 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 29 + 630 42 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 30 + 631 43 1 Au 1 6 0 0 1 F s 6.557 0 2 0 31 + 632 43 1 Au 2 6 0 0 2 F s 4.181 0 2 0 32 + 633 43 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 33 + 634 43 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 34 + 635 43 1 Au 5 6 1 1 1 F px 6.893 0 2 0 35 + 636 43 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 36 + 637 43 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 37 + 638 43 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 38 + 639 43 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 39 + 640 43 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 40 + 641 43 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 41 + 642 43 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 42 + 643 43 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 43 + 644 43 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 44 + 645 43 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 45 + 646 44 1 Au 1 6 0 0 1 F s 6.557 0 2 0 46 + 647 44 1 Au 2 6 0 0 2 F s 4.181 0 2 0 47 + 648 44 1 Au 3 6 1 -1 1 F py 6.893 0 2 0 48 + 649 44 1 Au 4 6 1 0 1 F pz 6.893 0 2 0 49 + 650 44 1 Au 5 6 1 1 1 F px 6.893 0 2 0 50 + 651 44 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 0 51 + 652 44 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 0 52 + 653 44 1 Au 8 5 2 0 1 F dz2 6.237 0 2 0 53 + 654 44 1 Au 9 5 2 1 1 F dxz 6.237 0 2 0 54 + 655 44 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 0 55 + 656 44 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 0 56 + 657 44 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 0 57 + 658 44 1 Au 13 5 2 0 2 F dz2 2.353 0 2 0 58 + 659 44 1 Au 14 5 2 1 2 F dxz 2.353 0 2 0 59 + 660 44 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 0 60 + 661 45 1 Au 1 6 0 0 1 F s 6.557 1 2 0 1 + 662 45 1 Au 2 6 0 0 2 F s 4.181 1 2 0 2 + 663 45 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 3 + 664 45 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 4 + 665 45 1 Au 5 6 1 1 1 F px 6.893 1 2 0 5 + 666 45 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 6 + 667 45 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 7 + 668 45 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 8 + 669 45 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 9 + 670 45 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 10 + 671 45 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 11 + 672 45 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 12 + 673 45 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 13 + 674 45 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 14 + 675 45 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 15 + 676 46 1 Au 1 6 0 0 1 F s 6.557 1 2 0 16 + 677 46 1 Au 2 6 0 0 2 F s 4.181 1 2 0 17 + 678 46 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 18 + 679 46 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 19 + 680 46 1 Au 5 6 1 1 1 F px 6.893 1 2 0 20 + 681 46 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 21 + 682 46 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 22 + 683 46 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 23 + 684 46 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 24 + 685 46 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 25 + 686 46 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 26 + 687 46 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 27 + 688 46 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 28 + 689 46 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 29 + 690 46 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 30 + 691 47 1 Au 1 6 0 0 1 F s 6.557 1 2 0 31 + 692 47 1 Au 2 6 0 0 2 F s 4.181 1 2 0 32 + 693 47 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 33 + 694 47 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 34 + 695 47 1 Au 5 6 1 1 1 F px 6.893 1 2 0 35 + 696 47 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 36 + 697 47 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 37 + 698 47 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 38 + 699 47 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 39 + 700 47 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 40 + 701 47 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 41 + 702 47 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 42 + 703 47 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 43 + 704 47 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 44 + 705 47 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 45 + 706 48 1 Au 1 6 0 0 1 F s 6.557 1 2 0 46 + 707 48 1 Au 2 6 0 0 2 F s 4.181 1 2 0 47 + 708 48 1 Au 3 6 1 -1 1 F py 6.893 1 2 0 48 + 709 48 1 Au 4 6 1 0 1 F pz 6.893 1 2 0 49 + 710 48 1 Au 5 6 1 1 1 F px 6.893 1 2 0 50 + 711 48 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 0 51 + 712 48 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 0 52 + 713 48 1 Au 8 5 2 0 1 F dz2 6.237 1 2 0 53 + 714 48 1 Au 9 5 2 1 1 F dxz 6.237 1 2 0 54 + 715 48 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 0 55 + 716 48 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 0 56 + 717 48 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 0 57 + 718 48 1 Au 13 5 2 0 2 F dz2 2.353 1 2 0 58 + 719 48 1 Au 14 5 2 1 2 F dxz 2.353 1 2 0 59 + 720 48 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 0 60 + 721 49 1 Au 1 6 0 0 1 F s 6.557 2 2 0 1 + 722 49 1 Au 2 6 0 0 2 F s 4.181 2 2 0 2 + 723 49 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 3 + 724 49 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 4 + 725 49 1 Au 5 6 1 1 1 F px 6.893 2 2 0 5 + 726 49 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 6 + 727 49 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 7 + 728 49 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 8 + 729 49 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 9 + 730 49 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 10 + 731 49 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 11 + 732 49 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 12 + 733 49 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 13 + 734 49 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 14 + 735 49 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 15 + 736 50 1 Au 1 6 0 0 1 F s 6.557 2 2 0 16 + 737 50 1 Au 2 6 0 0 2 F s 4.181 2 2 0 17 + 738 50 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 18 + 739 50 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 19 + 740 50 1 Au 5 6 1 1 1 F px 6.893 2 2 0 20 + 741 50 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 21 + 742 50 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 22 + 743 50 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 23 + 744 50 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 24 + 745 50 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 25 + 746 50 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 26 + 747 50 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 27 + 748 50 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 28 + 749 50 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 29 + 750 50 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 30 + 751 51 1 Au 1 6 0 0 1 F s 6.557 2 2 0 31 + 752 51 1 Au 2 6 0 0 2 F s 4.181 2 2 0 32 + 753 51 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 33 + 754 51 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 34 + 755 51 1 Au 5 6 1 1 1 F px 6.893 2 2 0 35 + 756 51 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 36 + 757 51 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 37 + 758 51 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 38 + 759 51 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 39 + 760 51 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 40 + 761 51 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 41 + 762 51 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 42 + 763 51 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 43 + 764 51 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 44 + 765 51 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 45 + 766 52 1 Au 1 6 0 0 1 F s 6.557 2 2 0 46 + 767 52 1 Au 2 6 0 0 2 F s 4.181 2 2 0 47 + 768 52 1 Au 3 6 1 -1 1 F py 6.893 2 2 0 48 + 769 52 1 Au 4 6 1 0 1 F pz 6.893 2 2 0 49 + 770 52 1 Au 5 6 1 1 1 F px 6.893 2 2 0 50 + 771 52 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 0 51 + 772 52 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 0 52 + 773 52 1 Au 8 5 2 0 1 F dz2 6.237 2 2 0 53 + 774 52 1 Au 9 5 2 1 1 F dxz 6.237 2 2 0 54 + 775 52 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 0 55 + 776 52 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 0 56 + 777 52 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 0 57 + 778 52 1 Au 13 5 2 0 2 F dz2 2.353 2 2 0 58 + 779 52 1 Au 14 5 2 1 2 F dxz 2.353 2 2 0 59 + 780 52 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 0 60 + 781 53 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 1 + 782 53 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 2 + 783 53 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 3 + 784 53 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 4 + 785 53 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 5 + 786 53 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 6 + 787 53 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 7 + 788 53 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 8 + 789 53 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 9 + 790 53 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 10 + 791 53 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 11 + 792 53 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 12 + 793 53 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 13 + 794 53 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 14 + 795 53 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 15 + 796 54 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 16 + 797 54 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 17 + 798 54 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 18 + 799 54 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 19 + 800 54 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 20 + 801 54 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 21 + 802 54 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 22 + 803 54 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 23 + 804 54 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 24 + 805 54 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 25 + 806 54 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 26 + 807 54 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 27 + 808 54 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 28 + 809 54 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 29 + 810 54 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 30 + 811 55 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 31 + 812 55 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 32 + 813 55 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 33 + 814 55 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 34 + 815 55 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 35 + 816 55 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 36 + 817 55 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 37 + 818 55 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 38 + 819 55 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 39 + 820 55 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 40 + 821 55 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 41 + 822 55 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 42 + 823 55 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 43 + 824 55 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 44 + 825 55 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 45 + 826 56 1 Au 1 6 0 0 1 F s 6.557 -2 2 0 46 + 827 56 1 Au 2 6 0 0 2 F s 4.181 -2 2 0 47 + 828 56 1 Au 3 6 1 -1 1 F py 6.893 -2 2 0 48 + 829 56 1 Au 4 6 1 0 1 F pz 6.893 -2 2 0 49 + 830 56 1 Au 5 6 1 1 1 F px 6.893 -2 2 0 50 + 831 56 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 0 51 + 832 56 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 0 52 + 833 56 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 0 53 + 834 56 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 0 54 + 835 56 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 0 55 + 836 56 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 0 56 + 837 56 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 0 57 + 838 56 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 0 58 + 839 56 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 0 59 + 840 56 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 0 60 + 841 57 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 1 + 842 57 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 2 + 843 57 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 3 + 844 57 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 4 + 845 57 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 5 + 846 57 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 6 + 847 57 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 7 + 848 57 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 8 + 849 57 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 9 + 850 57 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 10 + 851 57 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 11 + 852 57 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 12 + 853 57 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 13 + 854 57 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 14 + 855 57 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 15 + 856 58 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 16 + 857 58 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 17 + 858 58 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 18 + 859 58 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 19 + 860 58 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 20 + 861 58 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 21 + 862 58 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 22 + 863 58 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 23 + 864 58 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 24 + 865 58 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 25 + 866 58 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 26 + 867 58 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 27 + 868 58 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 28 + 869 58 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 29 + 870 58 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 30 + 871 59 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 31 + 872 59 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 32 + 873 59 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 33 + 874 59 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 34 + 875 59 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 35 + 876 59 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 36 + 877 59 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 37 + 878 59 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 38 + 879 59 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 39 + 880 59 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 40 + 881 59 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 41 + 882 59 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 42 + 883 59 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 43 + 884 59 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 44 + 885 59 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 45 + 886 60 1 Au 1 6 0 0 1 F s 6.557 -1 2 0 46 + 887 60 1 Au 2 6 0 0 2 F s 4.181 -1 2 0 47 + 888 60 1 Au 3 6 1 -1 1 F py 6.893 -1 2 0 48 + 889 60 1 Au 4 6 1 0 1 F pz 6.893 -1 2 0 49 + 890 60 1 Au 5 6 1 1 1 F px 6.893 -1 2 0 50 + 891 60 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 0 51 + 892 60 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 0 52 + 893 60 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 0 53 + 894 60 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 0 54 + 895 60 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 0 55 + 896 60 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 0 56 + 897 60 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 0 57 + 898 60 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 0 58 + 899 60 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 0 59 + 900 60 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 0 60 + 901 61 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 1 + 902 61 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 2 + 903 61 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 3 + 904 61 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 4 + 905 61 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 5 + 906 61 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 6 + 907 61 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 7 + 908 61 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 8 + 909 61 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 9 + 910 61 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 10 + 911 61 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 11 + 912 61 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 12 + 913 61 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 13 + 914 61 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 14 + 915 61 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 15 + 916 62 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 16 + 917 62 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 17 + 918 62 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 18 + 919 62 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 19 + 920 62 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 20 + 921 62 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 21 + 922 62 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 22 + 923 62 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 23 + 924 62 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 24 + 925 62 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 25 + 926 62 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 26 + 927 62 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 27 + 928 62 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 28 + 929 62 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 29 + 930 62 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 30 + 931 63 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 31 + 932 63 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 32 + 933 63 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 33 + 934 63 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 34 + 935 63 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 35 + 936 63 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 36 + 937 63 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 37 + 938 63 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 38 + 939 63 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 39 + 940 63 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 40 + 941 63 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 41 + 942 63 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 42 + 943 63 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 43 + 944 63 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 44 + 945 63 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 45 + 946 64 1 Au 1 6 0 0 1 F s 6.557 0 -2 0 46 + 947 64 1 Au 2 6 0 0 2 F s 4.181 0 -2 0 47 + 948 64 1 Au 3 6 1 -1 1 F py 6.893 0 -2 0 48 + 949 64 1 Au 4 6 1 0 1 F pz 6.893 0 -2 0 49 + 950 64 1 Au 5 6 1 1 1 F px 6.893 0 -2 0 50 + 951 64 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 0 51 + 952 64 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 0 52 + 953 64 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 0 53 + 954 64 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 0 54 + 955 64 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 0 55 + 956 64 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 0 56 + 957 64 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 0 57 + 958 64 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 0 58 + 959 64 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 0 59 + 960 64 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 0 60 + 961 65 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 1 + 962 65 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 2 + 963 65 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 3 + 964 65 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 4 + 965 65 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 5 + 966 65 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 6 + 967 65 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 7 + 968 65 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 8 + 969 65 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 9 + 970 65 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 10 + 971 65 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 11 + 972 65 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 12 + 973 65 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 13 + 974 65 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 14 + 975 65 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 15 + 976 66 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 16 + 977 66 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 17 + 978 66 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 18 + 979 66 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 19 + 980 66 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 20 + 981 66 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 21 + 982 66 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 22 + 983 66 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 23 + 984 66 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 24 + 985 66 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 25 + 986 66 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 26 + 987 66 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 27 + 988 66 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 28 + 989 66 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 29 + 990 66 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 30 + 991 67 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 31 + 992 67 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 32 + 993 67 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 33 + 994 67 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 34 + 995 67 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 35 + 996 67 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 36 + 997 67 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 37 + 998 67 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 38 + 999 67 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 39 + 1000 67 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 40 + 1001 67 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 41 + 1002 67 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 42 + 1003 67 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 43 + 1004 67 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 44 + 1005 67 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 45 + 1006 68 1 Au 1 6 0 0 1 F s 6.557 1 -2 0 46 + 1007 68 1 Au 2 6 0 0 2 F s 4.181 1 -2 0 47 + 1008 68 1 Au 3 6 1 -1 1 F py 6.893 1 -2 0 48 + 1009 68 1 Au 4 6 1 0 1 F pz 6.893 1 -2 0 49 + 1010 68 1 Au 5 6 1 1 1 F px 6.893 1 -2 0 50 + 1011 68 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 0 51 + 1012 68 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 0 52 + 1013 68 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 0 53 + 1014 68 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 0 54 + 1015 68 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 0 55 + 1016 68 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 0 56 + 1017 68 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 0 57 + 1018 68 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 0 58 + 1019 68 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 0 59 + 1020 68 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 0 60 + 1021 69 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 1 + 1022 69 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 2 + 1023 69 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 3 + 1024 69 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 4 + 1025 69 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 5 + 1026 69 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 6 + 1027 69 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 7 + 1028 69 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 8 + 1029 69 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 9 + 1030 69 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 10 + 1031 69 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 11 + 1032 69 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 12 + 1033 69 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 13 + 1034 69 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 14 + 1035 69 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 15 + 1036 70 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 16 + 1037 70 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 17 + 1038 70 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 18 + 1039 70 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 19 + 1040 70 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 20 + 1041 70 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 21 + 1042 70 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 22 + 1043 70 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 23 + 1044 70 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 24 + 1045 70 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 25 + 1046 70 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 26 + 1047 70 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 27 + 1048 70 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 28 + 1049 70 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 29 + 1050 70 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 30 + 1051 71 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 31 + 1052 71 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 32 + 1053 71 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 33 + 1054 71 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 34 + 1055 71 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 35 + 1056 71 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 36 + 1057 71 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 37 + 1058 71 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 38 + 1059 71 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 39 + 1060 71 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 40 + 1061 71 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 41 + 1062 71 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 42 + 1063 71 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 43 + 1064 71 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 44 + 1065 71 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 45 + 1066 72 1 Au 1 6 0 0 1 F s 6.557 2 -2 0 46 + 1067 72 1 Au 2 6 0 0 2 F s 4.181 2 -2 0 47 + 1068 72 1 Au 3 6 1 -1 1 F py 6.893 2 -2 0 48 + 1069 72 1 Au 4 6 1 0 1 F pz 6.893 2 -2 0 49 + 1070 72 1 Au 5 6 1 1 1 F px 6.893 2 -2 0 50 + 1071 72 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 0 51 + 1072 72 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 0 52 + 1073 72 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 0 53 + 1074 72 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 0 54 + 1075 72 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 0 55 + 1076 72 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 0 56 + 1077 72 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 0 57 + 1078 72 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 0 58 + 1079 72 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 0 59 + 1080 72 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 0 60 + 1081 73 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 1 + 1082 73 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 2 + 1083 73 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 3 + 1084 73 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 4 + 1085 73 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 5 + 1086 73 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 6 + 1087 73 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 7 + 1088 73 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 8 + 1089 73 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 9 + 1090 73 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 10 + 1091 73 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 11 + 1092 73 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 12 + 1093 73 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 13 + 1094 73 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 14 + 1095 73 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 15 + 1096 74 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 16 + 1097 74 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 17 + 1098 74 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 18 + 1099 74 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 19 + 1100 74 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 20 + 1101 74 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 21 + 1102 74 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 22 + 1103 74 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 23 + 1104 74 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 24 + 1105 74 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 25 + 1106 74 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 26 + 1107 74 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 27 + 1108 74 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 28 + 1109 74 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 29 + 1110 74 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 30 + 1111 75 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 31 + 1112 75 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 32 + 1113 75 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 33 + 1114 75 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 34 + 1115 75 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 35 + 1116 75 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 36 + 1117 75 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 37 + 1118 75 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 38 + 1119 75 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 39 + 1120 75 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 40 + 1121 75 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 41 + 1122 75 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 42 + 1123 75 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 43 + 1124 75 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 44 + 1125 75 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 45 + 1126 76 1 Au 1 6 0 0 1 F s 6.557 -2 -2 0 46 + 1127 76 1 Au 2 6 0 0 2 F s 4.181 -2 -2 0 47 + 1128 76 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 0 48 + 1129 76 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 0 49 + 1130 76 1 Au 5 6 1 1 1 F px 6.893 -2 -2 0 50 + 1131 76 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 0 51 + 1132 76 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 0 52 + 1133 76 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 0 53 + 1134 76 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 0 54 + 1135 76 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 0 55 + 1136 76 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 0 56 + 1137 76 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 0 57 + 1138 76 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 0 58 + 1139 76 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 0 59 + 1140 76 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 0 60 + 1141 77 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 1 + 1142 77 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 2 + 1143 77 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 3 + 1144 77 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 4 + 1145 77 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 5 + 1146 77 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 6 + 1147 77 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 7 + 1148 77 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 8 + 1149 77 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 9 + 1150 77 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 10 + 1151 77 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 11 + 1152 77 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 12 + 1153 77 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 13 + 1154 77 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 14 + 1155 77 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 15 + 1156 78 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 16 + 1157 78 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 17 + 1158 78 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 18 + 1159 78 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 19 + 1160 78 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 20 + 1161 78 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 21 + 1162 78 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 22 + 1163 78 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 23 + 1164 78 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 24 + 1165 78 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 25 + 1166 78 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 26 + 1167 78 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 27 + 1168 78 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 28 + 1169 78 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 29 + 1170 78 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 30 + 1171 79 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 31 + 1172 79 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 32 + 1173 79 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 33 + 1174 79 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 34 + 1175 79 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 35 + 1176 79 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 36 + 1177 79 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 37 + 1178 79 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 38 + 1179 79 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 39 + 1180 79 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 40 + 1181 79 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 41 + 1182 79 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 42 + 1183 79 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 43 + 1184 79 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 44 + 1185 79 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 45 + 1186 80 1 Au 1 6 0 0 1 F s 6.557 -1 -2 0 46 + 1187 80 1 Au 2 6 0 0 2 F s 4.181 -1 -2 0 47 + 1188 80 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 0 48 + 1189 80 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 0 49 + 1190 80 1 Au 5 6 1 1 1 F px 6.893 -1 -2 0 50 + 1191 80 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 0 51 + 1192 80 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 0 52 + 1193 80 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 0 53 + 1194 80 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 0 54 + 1195 80 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 0 55 + 1196 80 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 0 56 + 1197 80 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 0 57 + 1198 80 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 0 58 + 1199 80 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 0 59 + 1200 80 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 0 60 + 1201 81 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 1 + 1202 81 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 2 + 1203 81 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 3 + 1204 81 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 4 + 1205 81 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 5 + 1206 81 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 6 + 1207 81 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 7 + 1208 81 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 8 + 1209 81 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 9 + 1210 81 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 10 + 1211 81 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 11 + 1212 81 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 12 + 1213 81 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 13 + 1214 81 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 14 + 1215 81 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 15 + 1216 82 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 16 + 1217 82 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 17 + 1218 82 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 18 + 1219 82 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 19 + 1220 82 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 20 + 1221 82 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 21 + 1222 82 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 22 + 1223 82 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 23 + 1224 82 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 24 + 1225 82 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 25 + 1226 82 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 26 + 1227 82 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 27 + 1228 82 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 28 + 1229 82 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 29 + 1230 82 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 30 + 1231 83 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 31 + 1232 83 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 32 + 1233 83 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 33 + 1234 83 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 34 + 1235 83 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 35 + 1236 83 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 36 + 1237 83 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 37 + 1238 83 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 38 + 1239 83 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 39 + 1240 83 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 40 + 1241 83 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 41 + 1242 83 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 42 + 1243 83 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 43 + 1244 83 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 44 + 1245 83 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 45 + 1246 84 1 Au 1 6 0 0 1 F s 6.557 0 -1 0 46 + 1247 84 1 Au 2 6 0 0 2 F s 4.181 0 -1 0 47 + 1248 84 1 Au 3 6 1 -1 1 F py 6.893 0 -1 0 48 + 1249 84 1 Au 4 6 1 0 1 F pz 6.893 0 -1 0 49 + 1250 84 1 Au 5 6 1 1 1 F px 6.893 0 -1 0 50 + 1251 84 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 0 51 + 1252 84 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 0 52 + 1253 84 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 0 53 + 1254 84 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 0 54 + 1255 84 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 0 55 + 1256 84 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 0 56 + 1257 84 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 0 57 + 1258 84 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 0 58 + 1259 84 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 0 59 + 1260 84 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 0 60 + 1261 85 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 1 + 1262 85 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 2 + 1263 85 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 3 + 1264 85 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 4 + 1265 85 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 5 + 1266 85 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 6 + 1267 85 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 7 + 1268 85 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 8 + 1269 85 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 9 + 1270 85 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 10 + 1271 85 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 11 + 1272 85 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 12 + 1273 85 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 13 + 1274 85 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 14 + 1275 85 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 15 + 1276 86 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 16 + 1277 86 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 17 + 1278 86 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 18 + 1279 86 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 19 + 1280 86 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 20 + 1281 86 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 21 + 1282 86 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 22 + 1283 86 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 23 + 1284 86 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 24 + 1285 86 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 25 + 1286 86 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 26 + 1287 86 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 27 + 1288 86 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 28 + 1289 86 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 29 + 1290 86 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 30 + 1291 87 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 31 + 1292 87 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 32 + 1293 87 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 33 + 1294 87 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 34 + 1295 87 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 35 + 1296 87 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 36 + 1297 87 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 37 + 1298 87 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 38 + 1299 87 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 39 + 1300 87 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 40 + 1301 87 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 41 + 1302 87 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 42 + 1303 87 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 43 + 1304 87 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 44 + 1305 87 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 45 + 1306 88 1 Au 1 6 0 0 1 F s 6.557 1 -1 0 46 + 1307 88 1 Au 2 6 0 0 2 F s 4.181 1 -1 0 47 + 1308 88 1 Au 3 6 1 -1 1 F py 6.893 1 -1 0 48 + 1309 88 1 Au 4 6 1 0 1 F pz 6.893 1 -1 0 49 + 1310 88 1 Au 5 6 1 1 1 F px 6.893 1 -1 0 50 + 1311 88 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 0 51 + 1312 88 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 0 52 + 1313 88 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 0 53 + 1314 88 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 0 54 + 1315 88 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 0 55 + 1316 88 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 0 56 + 1317 88 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 0 57 + 1318 88 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 0 58 + 1319 88 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 0 59 + 1320 88 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 0 60 + 1321 89 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 1 + 1322 89 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 2 + 1323 89 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 3 + 1324 89 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 4 + 1325 89 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 5 + 1326 89 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 6 + 1327 89 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 7 + 1328 89 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 8 + 1329 89 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 9 + 1330 89 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 10 + 1331 89 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 11 + 1332 89 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 12 + 1333 89 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 13 + 1334 89 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 14 + 1335 89 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 15 + 1336 90 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 16 + 1337 90 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 17 + 1338 90 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 18 + 1339 90 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 19 + 1340 90 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 20 + 1341 90 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 21 + 1342 90 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 22 + 1343 90 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 23 + 1344 90 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 24 + 1345 90 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 25 + 1346 90 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 26 + 1347 90 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 27 + 1348 90 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 28 + 1349 90 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 29 + 1350 90 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 30 + 1351 91 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 31 + 1352 91 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 32 + 1353 91 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 33 + 1354 91 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 34 + 1355 91 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 35 + 1356 91 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 36 + 1357 91 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 37 + 1358 91 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 38 + 1359 91 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 39 + 1360 91 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 40 + 1361 91 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 41 + 1362 91 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 42 + 1363 91 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 43 + 1364 91 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 44 + 1365 91 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 45 + 1366 92 1 Au 1 6 0 0 1 F s 6.557 2 -1 0 46 + 1367 92 1 Au 2 6 0 0 2 F s 4.181 2 -1 0 47 + 1368 92 1 Au 3 6 1 -1 1 F py 6.893 2 -1 0 48 + 1369 92 1 Au 4 6 1 0 1 F pz 6.893 2 -1 0 49 + 1370 92 1 Au 5 6 1 1 1 F px 6.893 2 -1 0 50 + 1371 92 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 0 51 + 1372 92 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 0 52 + 1373 92 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 0 53 + 1374 92 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 0 54 + 1375 92 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 0 55 + 1376 92 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 0 56 + 1377 92 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 0 57 + 1378 92 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 0 58 + 1379 92 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 0 59 + 1380 92 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 0 60 + 1381 93 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 1 + 1382 93 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 2 + 1383 93 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 3 + 1384 93 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 4 + 1385 93 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 5 + 1386 93 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 6 + 1387 93 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 7 + 1388 93 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 8 + 1389 93 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 9 + 1390 93 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 10 + 1391 93 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 11 + 1392 93 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 12 + 1393 93 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 13 + 1394 93 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 14 + 1395 93 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 15 + 1396 94 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 16 + 1397 94 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 17 + 1398 94 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 18 + 1399 94 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 19 + 1400 94 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 20 + 1401 94 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 21 + 1402 94 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 22 + 1403 94 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 23 + 1404 94 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 24 + 1405 94 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 25 + 1406 94 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 26 + 1407 94 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 27 + 1408 94 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 28 + 1409 94 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 29 + 1410 94 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 30 + 1411 95 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 31 + 1412 95 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 32 + 1413 95 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 33 + 1414 95 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 34 + 1415 95 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 35 + 1416 95 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 36 + 1417 95 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 37 + 1418 95 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 38 + 1419 95 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 39 + 1420 95 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 40 + 1421 95 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 41 + 1422 95 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 42 + 1423 95 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 43 + 1424 95 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 44 + 1425 95 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 45 + 1426 96 1 Au 1 6 0 0 1 F s 6.557 -2 -1 0 46 + 1427 96 1 Au 2 6 0 0 2 F s 4.181 -2 -1 0 47 + 1428 96 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 0 48 + 1429 96 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 0 49 + 1430 96 1 Au 5 6 1 1 1 F px 6.893 -2 -1 0 50 + 1431 96 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 0 51 + 1432 96 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 0 52 + 1433 96 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 0 53 + 1434 96 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 0 54 + 1435 96 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 0 55 + 1436 96 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 0 56 + 1437 96 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 0 57 + 1438 96 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 0 58 + 1439 96 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 0 59 + 1440 96 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 0 60 + 1441 97 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 1 + 1442 97 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 2 + 1443 97 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 3 + 1444 97 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 4 + 1445 97 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 5 + 1446 97 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 6 + 1447 97 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 7 + 1448 97 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 8 + 1449 97 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 9 + 1450 97 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 10 + 1451 97 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 11 + 1452 97 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 12 + 1453 97 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 13 + 1454 97 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 14 + 1455 97 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 15 + 1456 98 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 16 + 1457 98 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 17 + 1458 98 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 18 + 1459 98 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 19 + 1460 98 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 20 + 1461 98 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 21 + 1462 98 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 22 + 1463 98 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 23 + 1464 98 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 24 + 1465 98 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 25 + 1466 98 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 26 + 1467 98 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 27 + 1468 98 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 28 + 1469 98 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 29 + 1470 98 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 30 + 1471 99 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 31 + 1472 99 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 32 + 1473 99 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 33 + 1474 99 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 34 + 1475 99 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 35 + 1476 99 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 36 + 1477 99 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 37 + 1478 99 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 38 + 1479 99 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 39 + 1480 99 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 40 + 1481 99 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 41 + 1482 99 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 42 + 1483 99 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 43 + 1484 99 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 44 + 1485 99 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 45 + 1486 100 1 Au 1 6 0 0 1 F s 6.557 -1 -1 0 46 + 1487 100 1 Au 2 6 0 0 2 F s 4.181 -1 -1 0 47 + 1488 100 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 0 48 + 1489 100 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 0 49 + 1490 100 1 Au 5 6 1 1 1 F px 6.893 -1 -1 0 50 + 1491 100 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 0 51 + 1492 100 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 0 52 + 1493 100 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 0 53 + 1494 100 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 0 54 + 1495 100 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 0 55 + 1496 100 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 0 56 + 1497 100 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 0 57 + 1498 100 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 0 58 + 1499 100 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 0 59 + 1500 100 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 0 60 + 1501 101 1 Au 1 6 0 0 1 F s 6.557 0 0 1 1 + 1502 101 1 Au 2 6 0 0 2 F s 4.181 0 0 1 2 + 1503 101 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 3 + 1504 101 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 4 + 1505 101 1 Au 5 6 1 1 1 F px 6.893 0 0 1 5 + 1506 101 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 6 + 1507 101 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 7 + 1508 101 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 8 + 1509 101 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 9 + 1510 101 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 10 + 1511 101 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 11 + 1512 101 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 12 + 1513 101 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 13 + 1514 101 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 14 + 1515 101 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 15 + 1516 102 1 Au 1 6 0 0 1 F s 6.557 0 0 1 16 + 1517 102 1 Au 2 6 0 0 2 F s 4.181 0 0 1 17 + 1518 102 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 18 + 1519 102 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 19 + 1520 102 1 Au 5 6 1 1 1 F px 6.893 0 0 1 20 + 1521 102 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 21 + 1522 102 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 22 + 1523 102 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 23 + 1524 102 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 24 + 1525 102 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 25 + 1526 102 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 26 + 1527 102 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 27 + 1528 102 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 28 + 1529 102 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 29 + 1530 102 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 30 + 1531 103 1 Au 1 6 0 0 1 F s 6.557 0 0 1 31 + 1532 103 1 Au 2 6 0 0 2 F s 4.181 0 0 1 32 + 1533 103 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 33 + 1534 103 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 34 + 1535 103 1 Au 5 6 1 1 1 F px 6.893 0 0 1 35 + 1536 103 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 36 + 1537 103 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 37 + 1538 103 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 38 + 1539 103 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 39 + 1540 103 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 40 + 1541 103 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 41 + 1542 103 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 42 + 1543 103 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 43 + 1544 103 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 44 + 1545 103 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 45 + 1546 104 1 Au 1 6 0 0 1 F s 6.557 0 0 1 46 + 1547 104 1 Au 2 6 0 0 2 F s 4.181 0 0 1 47 + 1548 104 1 Au 3 6 1 -1 1 F py 6.893 0 0 1 48 + 1549 104 1 Au 4 6 1 0 1 F pz 6.893 0 0 1 49 + 1550 104 1 Au 5 6 1 1 1 F px 6.893 0 0 1 50 + 1551 104 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 1 51 + 1552 104 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 1 52 + 1553 104 1 Au 8 5 2 0 1 F dz2 6.237 0 0 1 53 + 1554 104 1 Au 9 5 2 1 1 F dxz 6.237 0 0 1 54 + 1555 104 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 1 55 + 1556 104 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 1 56 + 1557 104 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 1 57 + 1558 104 1 Au 13 5 2 0 2 F dz2 2.353 0 0 1 58 + 1559 104 1 Au 14 5 2 1 2 F dxz 2.353 0 0 1 59 + 1560 104 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 1 60 + 1561 105 1 Au 1 6 0 0 1 F s 6.557 1 0 1 1 + 1562 105 1 Au 2 6 0 0 2 F s 4.181 1 0 1 2 + 1563 105 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 3 + 1564 105 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 4 + 1565 105 1 Au 5 6 1 1 1 F px 6.893 1 0 1 5 + 1566 105 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 6 + 1567 105 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 7 + 1568 105 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 8 + 1569 105 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 9 + 1570 105 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 10 + 1571 105 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 11 + 1572 105 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 12 + 1573 105 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 13 + 1574 105 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 14 + 1575 105 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 15 + 1576 106 1 Au 1 6 0 0 1 F s 6.557 1 0 1 16 + 1577 106 1 Au 2 6 0 0 2 F s 4.181 1 0 1 17 + 1578 106 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 18 + 1579 106 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 19 + 1580 106 1 Au 5 6 1 1 1 F px 6.893 1 0 1 20 + 1581 106 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 21 + 1582 106 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 22 + 1583 106 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 23 + 1584 106 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 24 + 1585 106 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 25 + 1586 106 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 26 + 1587 106 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 27 + 1588 106 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 28 + 1589 106 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 29 + 1590 106 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 30 + 1591 107 1 Au 1 6 0 0 1 F s 6.557 1 0 1 31 + 1592 107 1 Au 2 6 0 0 2 F s 4.181 1 0 1 32 + 1593 107 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 33 + 1594 107 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 34 + 1595 107 1 Au 5 6 1 1 1 F px 6.893 1 0 1 35 + 1596 107 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 36 + 1597 107 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 37 + 1598 107 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 38 + 1599 107 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 39 + 1600 107 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 40 + 1601 107 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 41 + 1602 107 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 42 + 1603 107 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 43 + 1604 107 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 44 + 1605 107 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 45 + 1606 108 1 Au 1 6 0 0 1 F s 6.557 1 0 1 46 + 1607 108 1 Au 2 6 0 0 2 F s 4.181 1 0 1 47 + 1608 108 1 Au 3 6 1 -1 1 F py 6.893 1 0 1 48 + 1609 108 1 Au 4 6 1 0 1 F pz 6.893 1 0 1 49 + 1610 108 1 Au 5 6 1 1 1 F px 6.893 1 0 1 50 + 1611 108 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 1 51 + 1612 108 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 1 52 + 1613 108 1 Au 8 5 2 0 1 F dz2 6.237 1 0 1 53 + 1614 108 1 Au 9 5 2 1 1 F dxz 6.237 1 0 1 54 + 1615 108 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 1 55 + 1616 108 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 1 56 + 1617 108 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 1 57 + 1618 108 1 Au 13 5 2 0 2 F dz2 2.353 1 0 1 58 + 1619 108 1 Au 14 5 2 1 2 F dxz 2.353 1 0 1 59 + 1620 108 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 1 60 + 1621 109 1 Au 1 6 0 0 1 F s 6.557 2 0 1 1 + 1622 109 1 Au 2 6 0 0 2 F s 4.181 2 0 1 2 + 1623 109 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 3 + 1624 109 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 4 + 1625 109 1 Au 5 6 1 1 1 F px 6.893 2 0 1 5 + 1626 109 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 6 + 1627 109 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 7 + 1628 109 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 8 + 1629 109 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 9 + 1630 109 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 10 + 1631 109 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 11 + 1632 109 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 12 + 1633 109 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 13 + 1634 109 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 14 + 1635 109 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 15 + 1636 110 1 Au 1 6 0 0 1 F s 6.557 2 0 1 16 + 1637 110 1 Au 2 6 0 0 2 F s 4.181 2 0 1 17 + 1638 110 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 18 + 1639 110 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 19 + 1640 110 1 Au 5 6 1 1 1 F px 6.893 2 0 1 20 + 1641 110 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 21 + 1642 110 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 22 + 1643 110 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 23 + 1644 110 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 24 + 1645 110 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 25 + 1646 110 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 26 + 1647 110 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 27 + 1648 110 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 28 + 1649 110 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 29 + 1650 110 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 30 + 1651 111 1 Au 1 6 0 0 1 F s 6.557 2 0 1 31 + 1652 111 1 Au 2 6 0 0 2 F s 4.181 2 0 1 32 + 1653 111 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 33 + 1654 111 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 34 + 1655 111 1 Au 5 6 1 1 1 F px 6.893 2 0 1 35 + 1656 111 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 36 + 1657 111 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 37 + 1658 111 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 38 + 1659 111 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 39 + 1660 111 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 40 + 1661 111 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 41 + 1662 111 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 42 + 1663 111 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 43 + 1664 111 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 44 + 1665 111 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 45 + 1666 112 1 Au 1 6 0 0 1 F s 6.557 2 0 1 46 + 1667 112 1 Au 2 6 0 0 2 F s 4.181 2 0 1 47 + 1668 112 1 Au 3 6 1 -1 1 F py 6.893 2 0 1 48 + 1669 112 1 Au 4 6 1 0 1 F pz 6.893 2 0 1 49 + 1670 112 1 Au 5 6 1 1 1 F px 6.893 2 0 1 50 + 1671 112 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 1 51 + 1672 112 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 1 52 + 1673 112 1 Au 8 5 2 0 1 F dz2 6.237 2 0 1 53 + 1674 112 1 Au 9 5 2 1 1 F dxz 6.237 2 0 1 54 + 1675 112 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 1 55 + 1676 112 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 1 56 + 1677 112 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 1 57 + 1678 112 1 Au 13 5 2 0 2 F dz2 2.353 2 0 1 58 + 1679 112 1 Au 14 5 2 1 2 F dxz 2.353 2 0 1 59 + 1680 112 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 1 60 + 1681 113 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 1 + 1682 113 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 2 + 1683 113 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 3 + 1684 113 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 4 + 1685 113 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 5 + 1686 113 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 6 + 1687 113 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 7 + 1688 113 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 8 + 1689 113 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 9 + 1690 113 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 10 + 1691 113 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 11 + 1692 113 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 12 + 1693 113 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 13 + 1694 113 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 14 + 1695 113 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 15 + 1696 114 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 16 + 1697 114 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 17 + 1698 114 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 18 + 1699 114 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 19 + 1700 114 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 20 + 1701 114 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 21 + 1702 114 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 22 + 1703 114 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 23 + 1704 114 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 24 + 1705 114 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 25 + 1706 114 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 26 + 1707 114 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 27 + 1708 114 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 28 + 1709 114 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 29 + 1710 114 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 30 + 1711 115 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 31 + 1712 115 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 32 + 1713 115 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 33 + 1714 115 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 34 + 1715 115 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 35 + 1716 115 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 36 + 1717 115 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 37 + 1718 115 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 38 + 1719 115 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 39 + 1720 115 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 40 + 1721 115 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 41 + 1722 115 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 42 + 1723 115 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 43 + 1724 115 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 44 + 1725 115 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 45 + 1726 116 1 Au 1 6 0 0 1 F s 6.557 -2 0 1 46 + 1727 116 1 Au 2 6 0 0 2 F s 4.181 -2 0 1 47 + 1728 116 1 Au 3 6 1 -1 1 F py 6.893 -2 0 1 48 + 1729 116 1 Au 4 6 1 0 1 F pz 6.893 -2 0 1 49 + 1730 116 1 Au 5 6 1 1 1 F px 6.893 -2 0 1 50 + 1731 116 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 1 51 + 1732 116 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 1 52 + 1733 116 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 1 53 + 1734 116 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 1 54 + 1735 116 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 1 55 + 1736 116 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 1 56 + 1737 116 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 1 57 + 1738 116 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 1 58 + 1739 116 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 1 59 + 1740 116 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 1 60 + 1741 117 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 1 + 1742 117 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 2 + 1743 117 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 3 + 1744 117 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 4 + 1745 117 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 5 + 1746 117 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 6 + 1747 117 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 7 + 1748 117 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 8 + 1749 117 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 9 + 1750 117 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 10 + 1751 117 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 11 + 1752 117 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 12 + 1753 117 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 13 + 1754 117 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 14 + 1755 117 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 15 + 1756 118 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 16 + 1757 118 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 17 + 1758 118 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 18 + 1759 118 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 19 + 1760 118 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 20 + 1761 118 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 21 + 1762 118 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 22 + 1763 118 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 23 + 1764 118 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 24 + 1765 118 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 25 + 1766 118 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 26 + 1767 118 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 27 + 1768 118 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 28 + 1769 118 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 29 + 1770 118 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 30 + 1771 119 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 31 + 1772 119 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 32 + 1773 119 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 33 + 1774 119 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 34 + 1775 119 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 35 + 1776 119 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 36 + 1777 119 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 37 + 1778 119 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 38 + 1779 119 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 39 + 1780 119 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 40 + 1781 119 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 41 + 1782 119 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 42 + 1783 119 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 43 + 1784 119 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 44 + 1785 119 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 45 + 1786 120 1 Au 1 6 0 0 1 F s 6.557 -1 0 1 46 + 1787 120 1 Au 2 6 0 0 2 F s 4.181 -1 0 1 47 + 1788 120 1 Au 3 6 1 -1 1 F py 6.893 -1 0 1 48 + 1789 120 1 Au 4 6 1 0 1 F pz 6.893 -1 0 1 49 + 1790 120 1 Au 5 6 1 1 1 F px 6.893 -1 0 1 50 + 1791 120 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 1 51 + 1792 120 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 1 52 + 1793 120 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 1 53 + 1794 120 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 1 54 + 1795 120 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 1 55 + 1796 120 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 1 56 + 1797 120 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 1 57 + 1798 120 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 1 58 + 1799 120 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 1 59 + 1800 120 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 1 60 + 1801 121 1 Au 1 6 0 0 1 F s 6.557 0 1 1 1 + 1802 121 1 Au 2 6 0 0 2 F s 4.181 0 1 1 2 + 1803 121 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 3 + 1804 121 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 4 + 1805 121 1 Au 5 6 1 1 1 F px 6.893 0 1 1 5 + 1806 121 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 6 + 1807 121 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 7 + 1808 121 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 8 + 1809 121 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 9 + 1810 121 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 10 + 1811 121 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 11 + 1812 121 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 12 + 1813 121 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 13 + 1814 121 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 14 + 1815 121 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 15 + 1816 122 1 Au 1 6 0 0 1 F s 6.557 0 1 1 16 + 1817 122 1 Au 2 6 0 0 2 F s 4.181 0 1 1 17 + 1818 122 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 18 + 1819 122 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 19 + 1820 122 1 Au 5 6 1 1 1 F px 6.893 0 1 1 20 + 1821 122 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 21 + 1822 122 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 22 + 1823 122 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 23 + 1824 122 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 24 + 1825 122 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 25 + 1826 122 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 26 + 1827 122 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 27 + 1828 122 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 28 + 1829 122 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 29 + 1830 122 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 30 + 1831 123 1 Au 1 6 0 0 1 F s 6.557 0 1 1 31 + 1832 123 1 Au 2 6 0 0 2 F s 4.181 0 1 1 32 + 1833 123 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 33 + 1834 123 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 34 + 1835 123 1 Au 5 6 1 1 1 F px 6.893 0 1 1 35 + 1836 123 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 36 + 1837 123 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 37 + 1838 123 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 38 + 1839 123 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 39 + 1840 123 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 40 + 1841 123 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 41 + 1842 123 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 42 + 1843 123 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 43 + 1844 123 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 44 + 1845 123 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 45 + 1846 124 1 Au 1 6 0 0 1 F s 6.557 0 1 1 46 + 1847 124 1 Au 2 6 0 0 2 F s 4.181 0 1 1 47 + 1848 124 1 Au 3 6 1 -1 1 F py 6.893 0 1 1 48 + 1849 124 1 Au 4 6 1 0 1 F pz 6.893 0 1 1 49 + 1850 124 1 Au 5 6 1 1 1 F px 6.893 0 1 1 50 + 1851 124 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 1 51 + 1852 124 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 1 52 + 1853 124 1 Au 8 5 2 0 1 F dz2 6.237 0 1 1 53 + 1854 124 1 Au 9 5 2 1 1 F dxz 6.237 0 1 1 54 + 1855 124 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 1 55 + 1856 124 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 1 56 + 1857 124 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 1 57 + 1858 124 1 Au 13 5 2 0 2 F dz2 2.353 0 1 1 58 + 1859 124 1 Au 14 5 2 1 2 F dxz 2.353 0 1 1 59 + 1860 124 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 1 60 + 1861 125 1 Au 1 6 0 0 1 F s 6.557 1 1 1 1 + 1862 125 1 Au 2 6 0 0 2 F s 4.181 1 1 1 2 + 1863 125 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 3 + 1864 125 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 4 + 1865 125 1 Au 5 6 1 1 1 F px 6.893 1 1 1 5 + 1866 125 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 6 + 1867 125 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 7 + 1868 125 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 8 + 1869 125 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 9 + 1870 125 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 10 + 1871 125 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 11 + 1872 125 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 12 + 1873 125 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 13 + 1874 125 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 14 + 1875 125 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 15 + 1876 126 1 Au 1 6 0 0 1 F s 6.557 1 1 1 16 + 1877 126 1 Au 2 6 0 0 2 F s 4.181 1 1 1 17 + 1878 126 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 18 + 1879 126 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 19 + 1880 126 1 Au 5 6 1 1 1 F px 6.893 1 1 1 20 + 1881 126 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 21 + 1882 126 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 22 + 1883 126 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 23 + 1884 126 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 24 + 1885 126 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 25 + 1886 126 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 26 + 1887 126 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 27 + 1888 126 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 28 + 1889 126 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 29 + 1890 126 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 30 + 1891 127 1 Au 1 6 0 0 1 F s 6.557 1 1 1 31 + 1892 127 1 Au 2 6 0 0 2 F s 4.181 1 1 1 32 + 1893 127 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 33 + 1894 127 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 34 + 1895 127 1 Au 5 6 1 1 1 F px 6.893 1 1 1 35 + 1896 127 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 36 + 1897 127 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 37 + 1898 127 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 38 + 1899 127 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 39 + 1900 127 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 40 + 1901 127 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 41 + 1902 127 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 42 + 1903 127 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 43 + 1904 127 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 44 + 1905 127 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 45 + 1906 128 1 Au 1 6 0 0 1 F s 6.557 1 1 1 46 + 1907 128 1 Au 2 6 0 0 2 F s 4.181 1 1 1 47 + 1908 128 1 Au 3 6 1 -1 1 F py 6.893 1 1 1 48 + 1909 128 1 Au 4 6 1 0 1 F pz 6.893 1 1 1 49 + 1910 128 1 Au 5 6 1 1 1 F px 6.893 1 1 1 50 + 1911 128 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 1 51 + 1912 128 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 1 52 + 1913 128 1 Au 8 5 2 0 1 F dz2 6.237 1 1 1 53 + 1914 128 1 Au 9 5 2 1 1 F dxz 6.237 1 1 1 54 + 1915 128 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 1 55 + 1916 128 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 1 56 + 1917 128 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 1 57 + 1918 128 1 Au 13 5 2 0 2 F dz2 2.353 1 1 1 58 + 1919 128 1 Au 14 5 2 1 2 F dxz 2.353 1 1 1 59 + 1920 128 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 1 60 + 1921 129 1 Au 1 6 0 0 1 F s 6.557 2 1 1 1 + 1922 129 1 Au 2 6 0 0 2 F s 4.181 2 1 1 2 + 1923 129 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 3 + 1924 129 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 4 + 1925 129 1 Au 5 6 1 1 1 F px 6.893 2 1 1 5 + 1926 129 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 6 + 1927 129 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 7 + 1928 129 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 8 + 1929 129 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 9 + 1930 129 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 10 + 1931 129 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 11 + 1932 129 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 12 + 1933 129 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 13 + 1934 129 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 14 + 1935 129 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 15 + 1936 130 1 Au 1 6 0 0 1 F s 6.557 2 1 1 16 + 1937 130 1 Au 2 6 0 0 2 F s 4.181 2 1 1 17 + 1938 130 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 18 + 1939 130 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 19 + 1940 130 1 Au 5 6 1 1 1 F px 6.893 2 1 1 20 + 1941 130 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 21 + 1942 130 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 22 + 1943 130 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 23 + 1944 130 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 24 + 1945 130 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 25 + 1946 130 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 26 + 1947 130 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 27 + 1948 130 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 28 + 1949 130 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 29 + 1950 130 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 30 + 1951 131 1 Au 1 6 0 0 1 F s 6.557 2 1 1 31 + 1952 131 1 Au 2 6 0 0 2 F s 4.181 2 1 1 32 + 1953 131 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 33 + 1954 131 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 34 + 1955 131 1 Au 5 6 1 1 1 F px 6.893 2 1 1 35 + 1956 131 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 36 + 1957 131 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 37 + 1958 131 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 38 + 1959 131 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 39 + 1960 131 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 40 + 1961 131 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 41 + 1962 131 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 42 + 1963 131 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 43 + 1964 131 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 44 + 1965 131 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 45 + 1966 132 1 Au 1 6 0 0 1 F s 6.557 2 1 1 46 + 1967 132 1 Au 2 6 0 0 2 F s 4.181 2 1 1 47 + 1968 132 1 Au 3 6 1 -1 1 F py 6.893 2 1 1 48 + 1969 132 1 Au 4 6 1 0 1 F pz 6.893 2 1 1 49 + 1970 132 1 Au 5 6 1 1 1 F px 6.893 2 1 1 50 + 1971 132 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 1 51 + 1972 132 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 1 52 + 1973 132 1 Au 8 5 2 0 1 F dz2 6.237 2 1 1 53 + 1974 132 1 Au 9 5 2 1 1 F dxz 6.237 2 1 1 54 + 1975 132 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 1 55 + 1976 132 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 1 56 + 1977 132 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 1 57 + 1978 132 1 Au 13 5 2 0 2 F dz2 2.353 2 1 1 58 + 1979 132 1 Au 14 5 2 1 2 F dxz 2.353 2 1 1 59 + 1980 132 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 1 60 + 1981 133 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 1 + 1982 133 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 2 + 1983 133 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 3 + 1984 133 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 4 + 1985 133 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 5 + 1986 133 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 6 + 1987 133 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 7 + 1988 133 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 8 + 1989 133 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 9 + 1990 133 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 10 + 1991 133 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 11 + 1992 133 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 12 + 1993 133 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 13 + 1994 133 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 14 + 1995 133 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 15 + 1996 134 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 16 + 1997 134 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 17 + 1998 134 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 18 + 1999 134 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 19 + 2000 134 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 20 + 2001 134 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 21 + 2002 134 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 22 + 2003 134 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 23 + 2004 134 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 24 + 2005 134 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 25 + 2006 134 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 26 + 2007 134 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 27 + 2008 134 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 28 + 2009 134 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 29 + 2010 134 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 30 + 2011 135 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 31 + 2012 135 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 32 + 2013 135 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 33 + 2014 135 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 34 + 2015 135 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 35 + 2016 135 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 36 + 2017 135 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 37 + 2018 135 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 38 + 2019 135 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 39 + 2020 135 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 40 + 2021 135 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 41 + 2022 135 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 42 + 2023 135 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 43 + 2024 135 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 44 + 2025 135 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 45 + 2026 136 1 Au 1 6 0 0 1 F s 6.557 -2 1 1 46 + 2027 136 1 Au 2 6 0 0 2 F s 4.181 -2 1 1 47 + 2028 136 1 Au 3 6 1 -1 1 F py 6.893 -2 1 1 48 + 2029 136 1 Au 4 6 1 0 1 F pz 6.893 -2 1 1 49 + 2030 136 1 Au 5 6 1 1 1 F px 6.893 -2 1 1 50 + 2031 136 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 1 51 + 2032 136 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 1 52 + 2033 136 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 1 53 + 2034 136 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 1 54 + 2035 136 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 1 55 + 2036 136 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 1 56 + 2037 136 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 1 57 + 2038 136 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 1 58 + 2039 136 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 1 59 + 2040 136 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 1 60 + 2041 137 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 1 + 2042 137 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 2 + 2043 137 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 3 + 2044 137 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 4 + 2045 137 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 5 + 2046 137 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 6 + 2047 137 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 7 + 2048 137 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 8 + 2049 137 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 9 + 2050 137 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 10 + 2051 137 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 11 + 2052 137 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 12 + 2053 137 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 13 + 2054 137 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 14 + 2055 137 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 15 + 2056 138 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 16 + 2057 138 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 17 + 2058 138 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 18 + 2059 138 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 19 + 2060 138 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 20 + 2061 138 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 21 + 2062 138 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 22 + 2063 138 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 23 + 2064 138 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 24 + 2065 138 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 25 + 2066 138 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 26 + 2067 138 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 27 + 2068 138 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 28 + 2069 138 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 29 + 2070 138 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 30 + 2071 139 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 31 + 2072 139 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 32 + 2073 139 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 33 + 2074 139 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 34 + 2075 139 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 35 + 2076 139 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 36 + 2077 139 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 37 + 2078 139 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 38 + 2079 139 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 39 + 2080 139 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 40 + 2081 139 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 41 + 2082 139 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 42 + 2083 139 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 43 + 2084 139 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 44 + 2085 139 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 45 + 2086 140 1 Au 1 6 0 0 1 F s 6.557 -1 1 1 46 + 2087 140 1 Au 2 6 0 0 2 F s 4.181 -1 1 1 47 + 2088 140 1 Au 3 6 1 -1 1 F py 6.893 -1 1 1 48 + 2089 140 1 Au 4 6 1 0 1 F pz 6.893 -1 1 1 49 + 2090 140 1 Au 5 6 1 1 1 F px 6.893 -1 1 1 50 + 2091 140 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 1 51 + 2092 140 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 1 52 + 2093 140 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 1 53 + 2094 140 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 1 54 + 2095 140 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 1 55 + 2096 140 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 1 56 + 2097 140 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 1 57 + 2098 140 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 1 58 + 2099 140 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 1 59 + 2100 140 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 1 60 + 2101 141 1 Au 1 6 0 0 1 F s 6.557 0 2 1 1 + 2102 141 1 Au 2 6 0 0 2 F s 4.181 0 2 1 2 + 2103 141 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 3 + 2104 141 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 4 + 2105 141 1 Au 5 6 1 1 1 F px 6.893 0 2 1 5 + 2106 141 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 6 + 2107 141 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 7 + 2108 141 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 8 + 2109 141 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 9 + 2110 141 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 10 + 2111 141 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 11 + 2112 141 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 12 + 2113 141 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 13 + 2114 141 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 14 + 2115 141 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 15 + 2116 142 1 Au 1 6 0 0 1 F s 6.557 0 2 1 16 + 2117 142 1 Au 2 6 0 0 2 F s 4.181 0 2 1 17 + 2118 142 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 18 + 2119 142 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 19 + 2120 142 1 Au 5 6 1 1 1 F px 6.893 0 2 1 20 + 2121 142 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 21 + 2122 142 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 22 + 2123 142 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 23 + 2124 142 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 24 + 2125 142 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 25 + 2126 142 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 26 + 2127 142 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 27 + 2128 142 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 28 + 2129 142 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 29 + 2130 142 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 30 + 2131 143 1 Au 1 6 0 0 1 F s 6.557 0 2 1 31 + 2132 143 1 Au 2 6 0 0 2 F s 4.181 0 2 1 32 + 2133 143 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 33 + 2134 143 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 34 + 2135 143 1 Au 5 6 1 1 1 F px 6.893 0 2 1 35 + 2136 143 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 36 + 2137 143 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 37 + 2138 143 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 38 + 2139 143 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 39 + 2140 143 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 40 + 2141 143 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 41 + 2142 143 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 42 + 2143 143 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 43 + 2144 143 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 44 + 2145 143 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 45 + 2146 144 1 Au 1 6 0 0 1 F s 6.557 0 2 1 46 + 2147 144 1 Au 2 6 0 0 2 F s 4.181 0 2 1 47 + 2148 144 1 Au 3 6 1 -1 1 F py 6.893 0 2 1 48 + 2149 144 1 Au 4 6 1 0 1 F pz 6.893 0 2 1 49 + 2150 144 1 Au 5 6 1 1 1 F px 6.893 0 2 1 50 + 2151 144 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 1 51 + 2152 144 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 1 52 + 2153 144 1 Au 8 5 2 0 1 F dz2 6.237 0 2 1 53 + 2154 144 1 Au 9 5 2 1 1 F dxz 6.237 0 2 1 54 + 2155 144 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 1 55 + 2156 144 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 1 56 + 2157 144 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 1 57 + 2158 144 1 Au 13 5 2 0 2 F dz2 2.353 0 2 1 58 + 2159 144 1 Au 14 5 2 1 2 F dxz 2.353 0 2 1 59 + 2160 144 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 1 60 + 2161 145 1 Au 1 6 0 0 1 F s 6.557 1 2 1 1 + 2162 145 1 Au 2 6 0 0 2 F s 4.181 1 2 1 2 + 2163 145 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 3 + 2164 145 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 4 + 2165 145 1 Au 5 6 1 1 1 F px 6.893 1 2 1 5 + 2166 145 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 6 + 2167 145 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 7 + 2168 145 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 8 + 2169 145 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 9 + 2170 145 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 10 + 2171 145 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 11 + 2172 145 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 12 + 2173 145 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 13 + 2174 145 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 14 + 2175 145 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 15 + 2176 146 1 Au 1 6 0 0 1 F s 6.557 1 2 1 16 + 2177 146 1 Au 2 6 0 0 2 F s 4.181 1 2 1 17 + 2178 146 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 18 + 2179 146 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 19 + 2180 146 1 Au 5 6 1 1 1 F px 6.893 1 2 1 20 + 2181 146 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 21 + 2182 146 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 22 + 2183 146 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 23 + 2184 146 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 24 + 2185 146 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 25 + 2186 146 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 26 + 2187 146 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 27 + 2188 146 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 28 + 2189 146 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 29 + 2190 146 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 30 + 2191 147 1 Au 1 6 0 0 1 F s 6.557 1 2 1 31 + 2192 147 1 Au 2 6 0 0 2 F s 4.181 1 2 1 32 + 2193 147 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 33 + 2194 147 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 34 + 2195 147 1 Au 5 6 1 1 1 F px 6.893 1 2 1 35 + 2196 147 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 36 + 2197 147 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 37 + 2198 147 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 38 + 2199 147 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 39 + 2200 147 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 40 + 2201 147 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 41 + 2202 147 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 42 + 2203 147 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 43 + 2204 147 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 44 + 2205 147 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 45 + 2206 148 1 Au 1 6 0 0 1 F s 6.557 1 2 1 46 + 2207 148 1 Au 2 6 0 0 2 F s 4.181 1 2 1 47 + 2208 148 1 Au 3 6 1 -1 1 F py 6.893 1 2 1 48 + 2209 148 1 Au 4 6 1 0 1 F pz 6.893 1 2 1 49 + 2210 148 1 Au 5 6 1 1 1 F px 6.893 1 2 1 50 + 2211 148 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 1 51 + 2212 148 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 1 52 + 2213 148 1 Au 8 5 2 0 1 F dz2 6.237 1 2 1 53 + 2214 148 1 Au 9 5 2 1 1 F dxz 6.237 1 2 1 54 + 2215 148 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 1 55 + 2216 148 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 1 56 + 2217 148 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 1 57 + 2218 148 1 Au 13 5 2 0 2 F dz2 2.353 1 2 1 58 + 2219 148 1 Au 14 5 2 1 2 F dxz 2.353 1 2 1 59 + 2220 148 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 1 60 + 2221 149 1 Au 1 6 0 0 1 F s 6.557 2 2 1 1 + 2222 149 1 Au 2 6 0 0 2 F s 4.181 2 2 1 2 + 2223 149 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 3 + 2224 149 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 4 + 2225 149 1 Au 5 6 1 1 1 F px 6.893 2 2 1 5 + 2226 149 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 6 + 2227 149 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 7 + 2228 149 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 8 + 2229 149 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 9 + 2230 149 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 10 + 2231 149 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 11 + 2232 149 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 12 + 2233 149 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 13 + 2234 149 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 14 + 2235 149 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 15 + 2236 150 1 Au 1 6 0 0 1 F s 6.557 2 2 1 16 + 2237 150 1 Au 2 6 0 0 2 F s 4.181 2 2 1 17 + 2238 150 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 18 + 2239 150 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 19 + 2240 150 1 Au 5 6 1 1 1 F px 6.893 2 2 1 20 + 2241 150 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 21 + 2242 150 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 22 + 2243 150 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 23 + 2244 150 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 24 + 2245 150 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 25 + 2246 150 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 26 + 2247 150 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 27 + 2248 150 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 28 + 2249 150 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 29 + 2250 150 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 30 + 2251 151 1 Au 1 6 0 0 1 F s 6.557 2 2 1 31 + 2252 151 1 Au 2 6 0 0 2 F s 4.181 2 2 1 32 + 2253 151 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 33 + 2254 151 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 34 + 2255 151 1 Au 5 6 1 1 1 F px 6.893 2 2 1 35 + 2256 151 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 36 + 2257 151 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 37 + 2258 151 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 38 + 2259 151 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 39 + 2260 151 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 40 + 2261 151 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 41 + 2262 151 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 42 + 2263 151 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 43 + 2264 151 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 44 + 2265 151 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 45 + 2266 152 1 Au 1 6 0 0 1 F s 6.557 2 2 1 46 + 2267 152 1 Au 2 6 0 0 2 F s 4.181 2 2 1 47 + 2268 152 1 Au 3 6 1 -1 1 F py 6.893 2 2 1 48 + 2269 152 1 Au 4 6 1 0 1 F pz 6.893 2 2 1 49 + 2270 152 1 Au 5 6 1 1 1 F px 6.893 2 2 1 50 + 2271 152 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 1 51 + 2272 152 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 1 52 + 2273 152 1 Au 8 5 2 0 1 F dz2 6.237 2 2 1 53 + 2274 152 1 Au 9 5 2 1 1 F dxz 6.237 2 2 1 54 + 2275 152 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 1 55 + 2276 152 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 1 56 + 2277 152 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 1 57 + 2278 152 1 Au 13 5 2 0 2 F dz2 2.353 2 2 1 58 + 2279 152 1 Au 14 5 2 1 2 F dxz 2.353 2 2 1 59 + 2280 152 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 1 60 + 2281 153 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 1 + 2282 153 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 2 + 2283 153 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 3 + 2284 153 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 4 + 2285 153 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 5 + 2286 153 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 6 + 2287 153 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 7 + 2288 153 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 8 + 2289 153 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 9 + 2290 153 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 10 + 2291 153 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 11 + 2292 153 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 12 + 2293 153 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 13 + 2294 153 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 14 + 2295 153 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 15 + 2296 154 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 16 + 2297 154 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 17 + 2298 154 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 18 + 2299 154 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 19 + 2300 154 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 20 + 2301 154 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 21 + 2302 154 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 22 + 2303 154 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 23 + 2304 154 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 24 + 2305 154 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 25 + 2306 154 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 26 + 2307 154 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 27 + 2308 154 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 28 + 2309 154 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 29 + 2310 154 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 30 + 2311 155 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 31 + 2312 155 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 32 + 2313 155 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 33 + 2314 155 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 34 + 2315 155 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 35 + 2316 155 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 36 + 2317 155 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 37 + 2318 155 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 38 + 2319 155 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 39 + 2320 155 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 40 + 2321 155 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 41 + 2322 155 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 42 + 2323 155 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 43 + 2324 155 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 44 + 2325 155 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 45 + 2326 156 1 Au 1 6 0 0 1 F s 6.557 -2 2 1 46 + 2327 156 1 Au 2 6 0 0 2 F s 4.181 -2 2 1 47 + 2328 156 1 Au 3 6 1 -1 1 F py 6.893 -2 2 1 48 + 2329 156 1 Au 4 6 1 0 1 F pz 6.893 -2 2 1 49 + 2330 156 1 Au 5 6 1 1 1 F px 6.893 -2 2 1 50 + 2331 156 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 1 51 + 2332 156 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 1 52 + 2333 156 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 1 53 + 2334 156 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 1 54 + 2335 156 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 1 55 + 2336 156 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 1 56 + 2337 156 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 1 57 + 2338 156 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 1 58 + 2339 156 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 1 59 + 2340 156 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 1 60 + 2341 157 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 1 + 2342 157 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 2 + 2343 157 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 3 + 2344 157 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 4 + 2345 157 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 5 + 2346 157 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 6 + 2347 157 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 7 + 2348 157 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 8 + 2349 157 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 9 + 2350 157 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 10 + 2351 157 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 11 + 2352 157 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 12 + 2353 157 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 13 + 2354 157 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 14 + 2355 157 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 15 + 2356 158 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 16 + 2357 158 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 17 + 2358 158 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 18 + 2359 158 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 19 + 2360 158 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 20 + 2361 158 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 21 + 2362 158 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 22 + 2363 158 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 23 + 2364 158 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 24 + 2365 158 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 25 + 2366 158 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 26 + 2367 158 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 27 + 2368 158 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 28 + 2369 158 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 29 + 2370 158 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 30 + 2371 159 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 31 + 2372 159 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 32 + 2373 159 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 33 + 2374 159 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 34 + 2375 159 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 35 + 2376 159 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 36 + 2377 159 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 37 + 2378 159 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 38 + 2379 159 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 39 + 2380 159 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 40 + 2381 159 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 41 + 2382 159 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 42 + 2383 159 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 43 + 2384 159 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 44 + 2385 159 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 45 + 2386 160 1 Au 1 6 0 0 1 F s 6.557 -1 2 1 46 + 2387 160 1 Au 2 6 0 0 2 F s 4.181 -1 2 1 47 + 2388 160 1 Au 3 6 1 -1 1 F py 6.893 -1 2 1 48 + 2389 160 1 Au 4 6 1 0 1 F pz 6.893 -1 2 1 49 + 2390 160 1 Au 5 6 1 1 1 F px 6.893 -1 2 1 50 + 2391 160 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 1 51 + 2392 160 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 1 52 + 2393 160 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 1 53 + 2394 160 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 1 54 + 2395 160 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 1 55 + 2396 160 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 1 56 + 2397 160 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 1 57 + 2398 160 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 1 58 + 2399 160 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 1 59 + 2400 160 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 1 60 + 2401 161 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 1 + 2402 161 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 2 + 2403 161 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 3 + 2404 161 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 4 + 2405 161 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 5 + 2406 161 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 6 + 2407 161 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 7 + 2408 161 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 8 + 2409 161 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 9 + 2410 161 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 10 + 2411 161 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 11 + 2412 161 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 12 + 2413 161 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 13 + 2414 161 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 14 + 2415 161 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 15 + 2416 162 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 16 + 2417 162 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 17 + 2418 162 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 18 + 2419 162 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 19 + 2420 162 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 20 + 2421 162 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 21 + 2422 162 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 22 + 2423 162 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 23 + 2424 162 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 24 + 2425 162 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 25 + 2426 162 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 26 + 2427 162 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 27 + 2428 162 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 28 + 2429 162 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 29 + 2430 162 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 30 + 2431 163 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 31 + 2432 163 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 32 + 2433 163 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 33 + 2434 163 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 34 + 2435 163 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 35 + 2436 163 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 36 + 2437 163 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 37 + 2438 163 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 38 + 2439 163 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 39 + 2440 163 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 40 + 2441 163 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 41 + 2442 163 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 42 + 2443 163 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 43 + 2444 163 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 44 + 2445 163 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 45 + 2446 164 1 Au 1 6 0 0 1 F s 6.557 0 -2 1 46 + 2447 164 1 Au 2 6 0 0 2 F s 4.181 0 -2 1 47 + 2448 164 1 Au 3 6 1 -1 1 F py 6.893 0 -2 1 48 + 2449 164 1 Au 4 6 1 0 1 F pz 6.893 0 -2 1 49 + 2450 164 1 Au 5 6 1 1 1 F px 6.893 0 -2 1 50 + 2451 164 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 1 51 + 2452 164 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 1 52 + 2453 164 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 1 53 + 2454 164 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 1 54 + 2455 164 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 1 55 + 2456 164 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 1 56 + 2457 164 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 1 57 + 2458 164 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 1 58 + 2459 164 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 1 59 + 2460 164 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 1 60 + 2461 165 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 1 + 2462 165 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 2 + 2463 165 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 3 + 2464 165 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 4 + 2465 165 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 5 + 2466 165 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 6 + 2467 165 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 7 + 2468 165 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 8 + 2469 165 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 9 + 2470 165 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 10 + 2471 165 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 11 + 2472 165 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 12 + 2473 165 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 13 + 2474 165 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 14 + 2475 165 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 15 + 2476 166 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 16 + 2477 166 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 17 + 2478 166 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 18 + 2479 166 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 19 + 2480 166 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 20 + 2481 166 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 21 + 2482 166 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 22 + 2483 166 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 23 + 2484 166 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 24 + 2485 166 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 25 + 2486 166 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 26 + 2487 166 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 27 + 2488 166 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 28 + 2489 166 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 29 + 2490 166 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 30 + 2491 167 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 31 + 2492 167 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 32 + 2493 167 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 33 + 2494 167 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 34 + 2495 167 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 35 + 2496 167 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 36 + 2497 167 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 37 + 2498 167 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 38 + 2499 167 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 39 + 2500 167 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 40 + 2501 167 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 41 + 2502 167 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 42 + 2503 167 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 43 + 2504 167 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 44 + 2505 167 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 45 + 2506 168 1 Au 1 6 0 0 1 F s 6.557 1 -2 1 46 + 2507 168 1 Au 2 6 0 0 2 F s 4.181 1 -2 1 47 + 2508 168 1 Au 3 6 1 -1 1 F py 6.893 1 -2 1 48 + 2509 168 1 Au 4 6 1 0 1 F pz 6.893 1 -2 1 49 + 2510 168 1 Au 5 6 1 1 1 F px 6.893 1 -2 1 50 + 2511 168 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 1 51 + 2512 168 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 1 52 + 2513 168 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 1 53 + 2514 168 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 1 54 + 2515 168 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 1 55 + 2516 168 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 1 56 + 2517 168 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 1 57 + 2518 168 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 1 58 + 2519 168 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 1 59 + 2520 168 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 1 60 + 2521 169 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 1 + 2522 169 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 2 + 2523 169 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 3 + 2524 169 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 4 + 2525 169 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 5 + 2526 169 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 6 + 2527 169 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 7 + 2528 169 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 8 + 2529 169 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 9 + 2530 169 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 10 + 2531 169 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 11 + 2532 169 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 12 + 2533 169 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 13 + 2534 169 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 14 + 2535 169 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 15 + 2536 170 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 16 + 2537 170 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 17 + 2538 170 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 18 + 2539 170 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 19 + 2540 170 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 20 + 2541 170 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 21 + 2542 170 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 22 + 2543 170 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 23 + 2544 170 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 24 + 2545 170 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 25 + 2546 170 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 26 + 2547 170 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 27 + 2548 170 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 28 + 2549 170 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 29 + 2550 170 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 30 + 2551 171 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 31 + 2552 171 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 32 + 2553 171 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 33 + 2554 171 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 34 + 2555 171 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 35 + 2556 171 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 36 + 2557 171 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 37 + 2558 171 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 38 + 2559 171 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 39 + 2560 171 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 40 + 2561 171 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 41 + 2562 171 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 42 + 2563 171 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 43 + 2564 171 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 44 + 2565 171 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 45 + 2566 172 1 Au 1 6 0 0 1 F s 6.557 2 -2 1 46 + 2567 172 1 Au 2 6 0 0 2 F s 4.181 2 -2 1 47 + 2568 172 1 Au 3 6 1 -1 1 F py 6.893 2 -2 1 48 + 2569 172 1 Au 4 6 1 0 1 F pz 6.893 2 -2 1 49 + 2570 172 1 Au 5 6 1 1 1 F px 6.893 2 -2 1 50 + 2571 172 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 1 51 + 2572 172 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 1 52 + 2573 172 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 1 53 + 2574 172 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 1 54 + 2575 172 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 1 55 + 2576 172 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 1 56 + 2577 172 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 1 57 + 2578 172 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 1 58 + 2579 172 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 1 59 + 2580 172 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 1 60 + 2581 173 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 1 + 2582 173 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 2 + 2583 173 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 3 + 2584 173 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 4 + 2585 173 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 5 + 2586 173 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 6 + 2587 173 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 7 + 2588 173 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 8 + 2589 173 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 9 + 2590 173 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 10 + 2591 173 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 11 + 2592 173 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 12 + 2593 173 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 13 + 2594 173 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 14 + 2595 173 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 15 + 2596 174 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 16 + 2597 174 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 17 + 2598 174 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 18 + 2599 174 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 19 + 2600 174 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 20 + 2601 174 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 21 + 2602 174 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 22 + 2603 174 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 23 + 2604 174 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 24 + 2605 174 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 25 + 2606 174 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 26 + 2607 174 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 27 + 2608 174 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 28 + 2609 174 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 29 + 2610 174 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 30 + 2611 175 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 31 + 2612 175 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 32 + 2613 175 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 33 + 2614 175 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 34 + 2615 175 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 35 + 2616 175 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 36 + 2617 175 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 37 + 2618 175 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 38 + 2619 175 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 39 + 2620 175 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 40 + 2621 175 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 41 + 2622 175 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 42 + 2623 175 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 43 + 2624 175 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 44 + 2625 175 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 45 + 2626 176 1 Au 1 6 0 0 1 F s 6.557 -2 -2 1 46 + 2627 176 1 Au 2 6 0 0 2 F s 4.181 -2 -2 1 47 + 2628 176 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 1 48 + 2629 176 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 1 49 + 2630 176 1 Au 5 6 1 1 1 F px 6.893 -2 -2 1 50 + 2631 176 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 1 51 + 2632 176 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 1 52 + 2633 176 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 1 53 + 2634 176 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 1 54 + 2635 176 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 1 55 + 2636 176 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 1 56 + 2637 176 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 1 57 + 2638 176 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 1 58 + 2639 176 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 1 59 + 2640 176 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 1 60 + 2641 177 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 1 + 2642 177 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 2 + 2643 177 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 3 + 2644 177 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 4 + 2645 177 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 5 + 2646 177 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 6 + 2647 177 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 7 + 2648 177 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 8 + 2649 177 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 9 + 2650 177 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 10 + 2651 177 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 11 + 2652 177 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 12 + 2653 177 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 13 + 2654 177 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 14 + 2655 177 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 15 + 2656 178 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 16 + 2657 178 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 17 + 2658 178 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 18 + 2659 178 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 19 + 2660 178 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 20 + 2661 178 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 21 + 2662 178 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 22 + 2663 178 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 23 + 2664 178 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 24 + 2665 178 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 25 + 2666 178 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 26 + 2667 178 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 27 + 2668 178 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 28 + 2669 178 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 29 + 2670 178 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 30 + 2671 179 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 31 + 2672 179 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 32 + 2673 179 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 33 + 2674 179 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 34 + 2675 179 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 35 + 2676 179 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 36 + 2677 179 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 37 + 2678 179 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 38 + 2679 179 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 39 + 2680 179 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 40 + 2681 179 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 41 + 2682 179 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 42 + 2683 179 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 43 + 2684 179 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 44 + 2685 179 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 45 + 2686 180 1 Au 1 6 0 0 1 F s 6.557 -1 -2 1 46 + 2687 180 1 Au 2 6 0 0 2 F s 4.181 -1 -2 1 47 + 2688 180 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 1 48 + 2689 180 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 1 49 + 2690 180 1 Au 5 6 1 1 1 F px 6.893 -1 -2 1 50 + 2691 180 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 1 51 + 2692 180 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 1 52 + 2693 180 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 1 53 + 2694 180 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 1 54 + 2695 180 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 1 55 + 2696 180 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 1 56 + 2697 180 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 1 57 + 2698 180 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 1 58 + 2699 180 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 1 59 + 2700 180 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 1 60 + 2701 181 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 1 + 2702 181 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 2 + 2703 181 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 3 + 2704 181 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 4 + 2705 181 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 5 + 2706 181 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 6 + 2707 181 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 7 + 2708 181 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 8 + 2709 181 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 9 + 2710 181 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 10 + 2711 181 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 11 + 2712 181 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 12 + 2713 181 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 13 + 2714 181 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 14 + 2715 181 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 15 + 2716 182 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 16 + 2717 182 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 17 + 2718 182 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 18 + 2719 182 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 19 + 2720 182 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 20 + 2721 182 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 21 + 2722 182 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 22 + 2723 182 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 23 + 2724 182 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 24 + 2725 182 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 25 + 2726 182 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 26 + 2727 182 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 27 + 2728 182 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 28 + 2729 182 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 29 + 2730 182 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 30 + 2731 183 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 31 + 2732 183 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 32 + 2733 183 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 33 + 2734 183 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 34 + 2735 183 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 35 + 2736 183 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 36 + 2737 183 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 37 + 2738 183 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 38 + 2739 183 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 39 + 2740 183 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 40 + 2741 183 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 41 + 2742 183 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 42 + 2743 183 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 43 + 2744 183 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 44 + 2745 183 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 45 + 2746 184 1 Au 1 6 0 0 1 F s 6.557 0 -1 1 46 + 2747 184 1 Au 2 6 0 0 2 F s 4.181 0 -1 1 47 + 2748 184 1 Au 3 6 1 -1 1 F py 6.893 0 -1 1 48 + 2749 184 1 Au 4 6 1 0 1 F pz 6.893 0 -1 1 49 + 2750 184 1 Au 5 6 1 1 1 F px 6.893 0 -1 1 50 + 2751 184 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 1 51 + 2752 184 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 1 52 + 2753 184 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 1 53 + 2754 184 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 1 54 + 2755 184 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 1 55 + 2756 184 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 1 56 + 2757 184 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 1 57 + 2758 184 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 1 58 + 2759 184 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 1 59 + 2760 184 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 1 60 + 2761 185 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 1 + 2762 185 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 2 + 2763 185 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 3 + 2764 185 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 4 + 2765 185 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 5 + 2766 185 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 6 + 2767 185 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 7 + 2768 185 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 8 + 2769 185 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 9 + 2770 185 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 10 + 2771 185 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 11 + 2772 185 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 12 + 2773 185 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 13 + 2774 185 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 14 + 2775 185 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 15 + 2776 186 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 16 + 2777 186 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 17 + 2778 186 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 18 + 2779 186 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 19 + 2780 186 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 20 + 2781 186 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 21 + 2782 186 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 22 + 2783 186 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 23 + 2784 186 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 24 + 2785 186 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 25 + 2786 186 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 26 + 2787 186 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 27 + 2788 186 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 28 + 2789 186 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 29 + 2790 186 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 30 + 2791 187 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 31 + 2792 187 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 32 + 2793 187 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 33 + 2794 187 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 34 + 2795 187 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 35 + 2796 187 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 36 + 2797 187 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 37 + 2798 187 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 38 + 2799 187 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 39 + 2800 187 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 40 + 2801 187 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 41 + 2802 187 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 42 + 2803 187 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 43 + 2804 187 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 44 + 2805 187 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 45 + 2806 188 1 Au 1 6 0 0 1 F s 6.557 1 -1 1 46 + 2807 188 1 Au 2 6 0 0 2 F s 4.181 1 -1 1 47 + 2808 188 1 Au 3 6 1 -1 1 F py 6.893 1 -1 1 48 + 2809 188 1 Au 4 6 1 0 1 F pz 6.893 1 -1 1 49 + 2810 188 1 Au 5 6 1 1 1 F px 6.893 1 -1 1 50 + 2811 188 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 1 51 + 2812 188 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 1 52 + 2813 188 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 1 53 + 2814 188 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 1 54 + 2815 188 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 1 55 + 2816 188 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 1 56 + 2817 188 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 1 57 + 2818 188 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 1 58 + 2819 188 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 1 59 + 2820 188 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 1 60 + 2821 189 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 1 + 2822 189 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 2 + 2823 189 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 3 + 2824 189 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 4 + 2825 189 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 5 + 2826 189 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 6 + 2827 189 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 7 + 2828 189 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 8 + 2829 189 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 9 + 2830 189 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 10 + 2831 189 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 11 + 2832 189 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 12 + 2833 189 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 13 + 2834 189 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 14 + 2835 189 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 15 + 2836 190 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 16 + 2837 190 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 17 + 2838 190 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 18 + 2839 190 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 19 + 2840 190 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 20 + 2841 190 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 21 + 2842 190 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 22 + 2843 190 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 23 + 2844 190 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 24 + 2845 190 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 25 + 2846 190 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 26 + 2847 190 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 27 + 2848 190 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 28 + 2849 190 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 29 + 2850 190 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 30 + 2851 191 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 31 + 2852 191 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 32 + 2853 191 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 33 + 2854 191 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 34 + 2855 191 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 35 + 2856 191 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 36 + 2857 191 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 37 + 2858 191 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 38 + 2859 191 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 39 + 2860 191 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 40 + 2861 191 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 41 + 2862 191 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 42 + 2863 191 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 43 + 2864 191 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 44 + 2865 191 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 45 + 2866 192 1 Au 1 6 0 0 1 F s 6.557 2 -1 1 46 + 2867 192 1 Au 2 6 0 0 2 F s 4.181 2 -1 1 47 + 2868 192 1 Au 3 6 1 -1 1 F py 6.893 2 -1 1 48 + 2869 192 1 Au 4 6 1 0 1 F pz 6.893 2 -1 1 49 + 2870 192 1 Au 5 6 1 1 1 F px 6.893 2 -1 1 50 + 2871 192 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 1 51 + 2872 192 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 1 52 + 2873 192 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 1 53 + 2874 192 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 1 54 + 2875 192 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 1 55 + 2876 192 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 1 56 + 2877 192 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 1 57 + 2878 192 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 1 58 + 2879 192 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 1 59 + 2880 192 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 1 60 + 2881 193 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 1 + 2882 193 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 2 + 2883 193 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 3 + 2884 193 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 4 + 2885 193 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 5 + 2886 193 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 6 + 2887 193 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 7 + 2888 193 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 8 + 2889 193 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 9 + 2890 193 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 10 + 2891 193 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 11 + 2892 193 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 12 + 2893 193 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 13 + 2894 193 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 14 + 2895 193 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 15 + 2896 194 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 16 + 2897 194 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 17 + 2898 194 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 18 + 2899 194 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 19 + 2900 194 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 20 + 2901 194 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 21 + 2902 194 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 22 + 2903 194 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 23 + 2904 194 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 24 + 2905 194 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 25 + 2906 194 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 26 + 2907 194 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 27 + 2908 194 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 28 + 2909 194 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 29 + 2910 194 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 30 + 2911 195 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 31 + 2912 195 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 32 + 2913 195 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 33 + 2914 195 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 34 + 2915 195 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 35 + 2916 195 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 36 + 2917 195 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 37 + 2918 195 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 38 + 2919 195 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 39 + 2920 195 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 40 + 2921 195 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 41 + 2922 195 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 42 + 2923 195 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 43 + 2924 195 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 44 + 2925 195 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 45 + 2926 196 1 Au 1 6 0 0 1 F s 6.557 -2 -1 1 46 + 2927 196 1 Au 2 6 0 0 2 F s 4.181 -2 -1 1 47 + 2928 196 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 1 48 + 2929 196 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 1 49 + 2930 196 1 Au 5 6 1 1 1 F px 6.893 -2 -1 1 50 + 2931 196 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 1 51 + 2932 196 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 1 52 + 2933 196 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 1 53 + 2934 196 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 1 54 + 2935 196 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 1 55 + 2936 196 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 1 56 + 2937 196 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 1 57 + 2938 196 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 1 58 + 2939 196 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 1 59 + 2940 196 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 1 60 + 2941 197 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 1 + 2942 197 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 2 + 2943 197 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 3 + 2944 197 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 4 + 2945 197 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 5 + 2946 197 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 6 + 2947 197 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 7 + 2948 197 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 8 + 2949 197 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 9 + 2950 197 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 10 + 2951 197 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 11 + 2952 197 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 12 + 2953 197 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 13 + 2954 197 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 14 + 2955 197 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 15 + 2956 198 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 16 + 2957 198 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 17 + 2958 198 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 18 + 2959 198 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 19 + 2960 198 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 20 + 2961 198 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 21 + 2962 198 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 22 + 2963 198 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 23 + 2964 198 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 24 + 2965 198 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 25 + 2966 198 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 26 + 2967 198 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 27 + 2968 198 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 28 + 2969 198 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 29 + 2970 198 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 30 + 2971 199 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 31 + 2972 199 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 32 + 2973 199 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 33 + 2974 199 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 34 + 2975 199 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 35 + 2976 199 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 36 + 2977 199 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 37 + 2978 199 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 38 + 2979 199 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 39 + 2980 199 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 40 + 2981 199 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 41 + 2982 199 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 42 + 2983 199 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 43 + 2984 199 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 44 + 2985 199 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 45 + 2986 200 1 Au 1 6 0 0 1 F s 6.557 -1 -1 1 46 + 2987 200 1 Au 2 6 0 0 2 F s 4.181 -1 -1 1 47 + 2988 200 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 1 48 + 2989 200 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 1 49 + 2990 200 1 Au 5 6 1 1 1 F px 6.893 -1 -1 1 50 + 2991 200 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 1 51 + 2992 200 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 1 52 + 2993 200 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 1 53 + 2994 200 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 1 54 + 2995 200 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 1 55 + 2996 200 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 1 56 + 2997 200 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 1 57 + 2998 200 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 1 58 + 2999 200 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 1 59 + 3000 200 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 1 60 + 3001 201 1 Au 1 6 0 0 1 F s 6.557 0 0 2 1 + 3002 201 1 Au 2 6 0 0 2 F s 4.181 0 0 2 2 + 3003 201 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 3 + 3004 201 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 4 + 3005 201 1 Au 5 6 1 1 1 F px 6.893 0 0 2 5 + 3006 201 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 6 + 3007 201 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 7 + 3008 201 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 8 + 3009 201 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 9 + 3010 201 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 10 + 3011 201 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 11 + 3012 201 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 12 + 3013 201 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 13 + 3014 201 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 14 + 3015 201 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 15 + 3016 202 1 Au 1 6 0 0 1 F s 6.557 0 0 2 16 + 3017 202 1 Au 2 6 0 0 2 F s 4.181 0 0 2 17 + 3018 202 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 18 + 3019 202 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 19 + 3020 202 1 Au 5 6 1 1 1 F px 6.893 0 0 2 20 + 3021 202 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 21 + 3022 202 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 22 + 3023 202 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 23 + 3024 202 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 24 + 3025 202 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 25 + 3026 202 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 26 + 3027 202 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 27 + 3028 202 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 28 + 3029 202 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 29 + 3030 202 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 30 + 3031 203 1 Au 1 6 0 0 1 F s 6.557 0 0 2 31 + 3032 203 1 Au 2 6 0 0 2 F s 4.181 0 0 2 32 + 3033 203 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 33 + 3034 203 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 34 + 3035 203 1 Au 5 6 1 1 1 F px 6.893 0 0 2 35 + 3036 203 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 36 + 3037 203 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 37 + 3038 203 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 38 + 3039 203 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 39 + 3040 203 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 40 + 3041 203 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 41 + 3042 203 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 42 + 3043 203 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 43 + 3044 203 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 44 + 3045 203 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 45 + 3046 204 1 Au 1 6 0 0 1 F s 6.557 0 0 2 46 + 3047 204 1 Au 2 6 0 0 2 F s 4.181 0 0 2 47 + 3048 204 1 Au 3 6 1 -1 1 F py 6.893 0 0 2 48 + 3049 204 1 Au 4 6 1 0 1 F pz 6.893 0 0 2 49 + 3050 204 1 Au 5 6 1 1 1 F px 6.893 0 0 2 50 + 3051 204 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 2 51 + 3052 204 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 2 52 + 3053 204 1 Au 8 5 2 0 1 F dz2 6.237 0 0 2 53 + 3054 204 1 Au 9 5 2 1 1 F dxz 6.237 0 0 2 54 + 3055 204 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 2 55 + 3056 204 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 2 56 + 3057 204 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 2 57 + 3058 204 1 Au 13 5 2 0 2 F dz2 2.353 0 0 2 58 + 3059 204 1 Au 14 5 2 1 2 F dxz 2.353 0 0 2 59 + 3060 204 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 2 60 + 3061 205 1 Au 1 6 0 0 1 F s 6.557 1 0 2 1 + 3062 205 1 Au 2 6 0 0 2 F s 4.181 1 0 2 2 + 3063 205 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 3 + 3064 205 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 4 + 3065 205 1 Au 5 6 1 1 1 F px 6.893 1 0 2 5 + 3066 205 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 6 + 3067 205 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 7 + 3068 205 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 8 + 3069 205 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 9 + 3070 205 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 10 + 3071 205 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 11 + 3072 205 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 12 + 3073 205 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 13 + 3074 205 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 14 + 3075 205 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 15 + 3076 206 1 Au 1 6 0 0 1 F s 6.557 1 0 2 16 + 3077 206 1 Au 2 6 0 0 2 F s 4.181 1 0 2 17 + 3078 206 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 18 + 3079 206 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 19 + 3080 206 1 Au 5 6 1 1 1 F px 6.893 1 0 2 20 + 3081 206 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 21 + 3082 206 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 22 + 3083 206 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 23 + 3084 206 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 24 + 3085 206 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 25 + 3086 206 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 26 + 3087 206 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 27 + 3088 206 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 28 + 3089 206 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 29 + 3090 206 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 30 + 3091 207 1 Au 1 6 0 0 1 F s 6.557 1 0 2 31 + 3092 207 1 Au 2 6 0 0 2 F s 4.181 1 0 2 32 + 3093 207 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 33 + 3094 207 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 34 + 3095 207 1 Au 5 6 1 1 1 F px 6.893 1 0 2 35 + 3096 207 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 36 + 3097 207 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 37 + 3098 207 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 38 + 3099 207 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 39 + 3100 207 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 40 + 3101 207 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 41 + 3102 207 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 42 + 3103 207 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 43 + 3104 207 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 44 + 3105 207 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 45 + 3106 208 1 Au 1 6 0 0 1 F s 6.557 1 0 2 46 + 3107 208 1 Au 2 6 0 0 2 F s 4.181 1 0 2 47 + 3108 208 1 Au 3 6 1 -1 1 F py 6.893 1 0 2 48 + 3109 208 1 Au 4 6 1 0 1 F pz 6.893 1 0 2 49 + 3110 208 1 Au 5 6 1 1 1 F px 6.893 1 0 2 50 + 3111 208 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 2 51 + 3112 208 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 2 52 + 3113 208 1 Au 8 5 2 0 1 F dz2 6.237 1 0 2 53 + 3114 208 1 Au 9 5 2 1 1 F dxz 6.237 1 0 2 54 + 3115 208 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 2 55 + 3116 208 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 2 56 + 3117 208 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 2 57 + 3118 208 1 Au 13 5 2 0 2 F dz2 2.353 1 0 2 58 + 3119 208 1 Au 14 5 2 1 2 F dxz 2.353 1 0 2 59 + 3120 208 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 2 60 + 3121 209 1 Au 1 6 0 0 1 F s 6.557 2 0 2 1 + 3122 209 1 Au 2 6 0 0 2 F s 4.181 2 0 2 2 + 3123 209 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 3 + 3124 209 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 4 + 3125 209 1 Au 5 6 1 1 1 F px 6.893 2 0 2 5 + 3126 209 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 6 + 3127 209 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 7 + 3128 209 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 8 + 3129 209 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 9 + 3130 209 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 10 + 3131 209 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 11 + 3132 209 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 12 + 3133 209 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 13 + 3134 209 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 14 + 3135 209 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 15 + 3136 210 1 Au 1 6 0 0 1 F s 6.557 2 0 2 16 + 3137 210 1 Au 2 6 0 0 2 F s 4.181 2 0 2 17 + 3138 210 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 18 + 3139 210 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 19 + 3140 210 1 Au 5 6 1 1 1 F px 6.893 2 0 2 20 + 3141 210 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 21 + 3142 210 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 22 + 3143 210 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 23 + 3144 210 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 24 + 3145 210 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 25 + 3146 210 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 26 + 3147 210 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 27 + 3148 210 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 28 + 3149 210 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 29 + 3150 210 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 30 + 3151 211 1 Au 1 6 0 0 1 F s 6.557 2 0 2 31 + 3152 211 1 Au 2 6 0 0 2 F s 4.181 2 0 2 32 + 3153 211 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 33 + 3154 211 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 34 + 3155 211 1 Au 5 6 1 1 1 F px 6.893 2 0 2 35 + 3156 211 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 36 + 3157 211 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 37 + 3158 211 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 38 + 3159 211 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 39 + 3160 211 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 40 + 3161 211 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 41 + 3162 211 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 42 + 3163 211 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 43 + 3164 211 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 44 + 3165 211 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 45 + 3166 212 1 Au 1 6 0 0 1 F s 6.557 2 0 2 46 + 3167 212 1 Au 2 6 0 0 2 F s 4.181 2 0 2 47 + 3168 212 1 Au 3 6 1 -1 1 F py 6.893 2 0 2 48 + 3169 212 1 Au 4 6 1 0 1 F pz 6.893 2 0 2 49 + 3170 212 1 Au 5 6 1 1 1 F px 6.893 2 0 2 50 + 3171 212 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 2 51 + 3172 212 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 2 52 + 3173 212 1 Au 8 5 2 0 1 F dz2 6.237 2 0 2 53 + 3174 212 1 Au 9 5 2 1 1 F dxz 6.237 2 0 2 54 + 3175 212 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 2 55 + 3176 212 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 2 56 + 3177 212 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 2 57 + 3178 212 1 Au 13 5 2 0 2 F dz2 2.353 2 0 2 58 + 3179 212 1 Au 14 5 2 1 2 F dxz 2.353 2 0 2 59 + 3180 212 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 2 60 + 3181 213 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 1 + 3182 213 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 2 + 3183 213 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 3 + 3184 213 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 4 + 3185 213 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 5 + 3186 213 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 6 + 3187 213 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 7 + 3188 213 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 8 + 3189 213 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 9 + 3190 213 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 10 + 3191 213 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 11 + 3192 213 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 12 + 3193 213 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 13 + 3194 213 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 14 + 3195 213 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 15 + 3196 214 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 16 + 3197 214 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 17 + 3198 214 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 18 + 3199 214 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 19 + 3200 214 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 20 + 3201 214 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 21 + 3202 214 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 22 + 3203 214 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 23 + 3204 214 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 24 + 3205 214 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 25 + 3206 214 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 26 + 3207 214 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 27 + 3208 214 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 28 + 3209 214 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 29 + 3210 214 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 30 + 3211 215 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 31 + 3212 215 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 32 + 3213 215 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 33 + 3214 215 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 34 + 3215 215 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 35 + 3216 215 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 36 + 3217 215 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 37 + 3218 215 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 38 + 3219 215 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 39 + 3220 215 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 40 + 3221 215 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 41 + 3222 215 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 42 + 3223 215 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 43 + 3224 215 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 44 + 3225 215 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 45 + 3226 216 1 Au 1 6 0 0 1 F s 6.557 -2 0 2 46 + 3227 216 1 Au 2 6 0 0 2 F s 4.181 -2 0 2 47 + 3228 216 1 Au 3 6 1 -1 1 F py 6.893 -2 0 2 48 + 3229 216 1 Au 4 6 1 0 1 F pz 6.893 -2 0 2 49 + 3230 216 1 Au 5 6 1 1 1 F px 6.893 -2 0 2 50 + 3231 216 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 2 51 + 3232 216 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 2 52 + 3233 216 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 2 53 + 3234 216 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 2 54 + 3235 216 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 2 55 + 3236 216 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 2 56 + 3237 216 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 2 57 + 3238 216 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 2 58 + 3239 216 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 2 59 + 3240 216 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 2 60 + 3241 217 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 1 + 3242 217 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 2 + 3243 217 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 3 + 3244 217 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 4 + 3245 217 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 5 + 3246 217 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 6 + 3247 217 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 7 + 3248 217 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 8 + 3249 217 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 9 + 3250 217 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 10 + 3251 217 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 11 + 3252 217 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 12 + 3253 217 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 13 + 3254 217 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 14 + 3255 217 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 15 + 3256 218 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 16 + 3257 218 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 17 + 3258 218 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 18 + 3259 218 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 19 + 3260 218 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 20 + 3261 218 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 21 + 3262 218 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 22 + 3263 218 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 23 + 3264 218 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 24 + 3265 218 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 25 + 3266 218 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 26 + 3267 218 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 27 + 3268 218 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 28 + 3269 218 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 29 + 3270 218 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 30 + 3271 219 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 31 + 3272 219 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 32 + 3273 219 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 33 + 3274 219 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 34 + 3275 219 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 35 + 3276 219 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 36 + 3277 219 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 37 + 3278 219 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 38 + 3279 219 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 39 + 3280 219 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 40 + 3281 219 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 41 + 3282 219 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 42 + 3283 219 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 43 + 3284 219 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 44 + 3285 219 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 45 + 3286 220 1 Au 1 6 0 0 1 F s 6.557 -1 0 2 46 + 3287 220 1 Au 2 6 0 0 2 F s 4.181 -1 0 2 47 + 3288 220 1 Au 3 6 1 -1 1 F py 6.893 -1 0 2 48 + 3289 220 1 Au 4 6 1 0 1 F pz 6.893 -1 0 2 49 + 3290 220 1 Au 5 6 1 1 1 F px 6.893 -1 0 2 50 + 3291 220 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 2 51 + 3292 220 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 2 52 + 3293 220 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 2 53 + 3294 220 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 2 54 + 3295 220 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 2 55 + 3296 220 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 2 56 + 3297 220 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 2 57 + 3298 220 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 2 58 + 3299 220 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 2 59 + 3300 220 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 2 60 + 3301 221 1 Au 1 6 0 0 1 F s 6.557 0 1 2 1 + 3302 221 1 Au 2 6 0 0 2 F s 4.181 0 1 2 2 + 3303 221 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 3 + 3304 221 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 4 + 3305 221 1 Au 5 6 1 1 1 F px 6.893 0 1 2 5 + 3306 221 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 6 + 3307 221 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 7 + 3308 221 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 8 + 3309 221 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 9 + 3310 221 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 10 + 3311 221 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 11 + 3312 221 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 12 + 3313 221 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 13 + 3314 221 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 14 + 3315 221 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 15 + 3316 222 1 Au 1 6 0 0 1 F s 6.557 0 1 2 16 + 3317 222 1 Au 2 6 0 0 2 F s 4.181 0 1 2 17 + 3318 222 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 18 + 3319 222 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 19 + 3320 222 1 Au 5 6 1 1 1 F px 6.893 0 1 2 20 + 3321 222 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 21 + 3322 222 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 22 + 3323 222 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 23 + 3324 222 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 24 + 3325 222 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 25 + 3326 222 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 26 + 3327 222 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 27 + 3328 222 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 28 + 3329 222 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 29 + 3330 222 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 30 + 3331 223 1 Au 1 6 0 0 1 F s 6.557 0 1 2 31 + 3332 223 1 Au 2 6 0 0 2 F s 4.181 0 1 2 32 + 3333 223 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 33 + 3334 223 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 34 + 3335 223 1 Au 5 6 1 1 1 F px 6.893 0 1 2 35 + 3336 223 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 36 + 3337 223 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 37 + 3338 223 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 38 + 3339 223 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 39 + 3340 223 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 40 + 3341 223 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 41 + 3342 223 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 42 + 3343 223 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 43 + 3344 223 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 44 + 3345 223 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 45 + 3346 224 1 Au 1 6 0 0 1 F s 6.557 0 1 2 46 + 3347 224 1 Au 2 6 0 0 2 F s 4.181 0 1 2 47 + 3348 224 1 Au 3 6 1 -1 1 F py 6.893 0 1 2 48 + 3349 224 1 Au 4 6 1 0 1 F pz 6.893 0 1 2 49 + 3350 224 1 Au 5 6 1 1 1 F px 6.893 0 1 2 50 + 3351 224 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 2 51 + 3352 224 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 2 52 + 3353 224 1 Au 8 5 2 0 1 F dz2 6.237 0 1 2 53 + 3354 224 1 Au 9 5 2 1 1 F dxz 6.237 0 1 2 54 + 3355 224 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 2 55 + 3356 224 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 2 56 + 3357 224 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 2 57 + 3358 224 1 Au 13 5 2 0 2 F dz2 2.353 0 1 2 58 + 3359 224 1 Au 14 5 2 1 2 F dxz 2.353 0 1 2 59 + 3360 224 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 2 60 + 3361 225 1 Au 1 6 0 0 1 F s 6.557 1 1 2 1 + 3362 225 1 Au 2 6 0 0 2 F s 4.181 1 1 2 2 + 3363 225 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 3 + 3364 225 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 4 + 3365 225 1 Au 5 6 1 1 1 F px 6.893 1 1 2 5 + 3366 225 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 6 + 3367 225 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 7 + 3368 225 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 8 + 3369 225 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 9 + 3370 225 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 10 + 3371 225 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 11 + 3372 225 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 12 + 3373 225 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 13 + 3374 225 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 14 + 3375 225 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 15 + 3376 226 1 Au 1 6 0 0 1 F s 6.557 1 1 2 16 + 3377 226 1 Au 2 6 0 0 2 F s 4.181 1 1 2 17 + 3378 226 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 18 + 3379 226 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 19 + 3380 226 1 Au 5 6 1 1 1 F px 6.893 1 1 2 20 + 3381 226 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 21 + 3382 226 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 22 + 3383 226 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 23 + 3384 226 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 24 + 3385 226 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 25 + 3386 226 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 26 + 3387 226 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 27 + 3388 226 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 28 + 3389 226 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 29 + 3390 226 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 30 + 3391 227 1 Au 1 6 0 0 1 F s 6.557 1 1 2 31 + 3392 227 1 Au 2 6 0 0 2 F s 4.181 1 1 2 32 + 3393 227 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 33 + 3394 227 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 34 + 3395 227 1 Au 5 6 1 1 1 F px 6.893 1 1 2 35 + 3396 227 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 36 + 3397 227 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 37 + 3398 227 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 38 + 3399 227 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 39 + 3400 227 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 40 + 3401 227 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 41 + 3402 227 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 42 + 3403 227 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 43 + 3404 227 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 44 + 3405 227 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 45 + 3406 228 1 Au 1 6 0 0 1 F s 6.557 1 1 2 46 + 3407 228 1 Au 2 6 0 0 2 F s 4.181 1 1 2 47 + 3408 228 1 Au 3 6 1 -1 1 F py 6.893 1 1 2 48 + 3409 228 1 Au 4 6 1 0 1 F pz 6.893 1 1 2 49 + 3410 228 1 Au 5 6 1 1 1 F px 6.893 1 1 2 50 + 3411 228 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 2 51 + 3412 228 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 2 52 + 3413 228 1 Au 8 5 2 0 1 F dz2 6.237 1 1 2 53 + 3414 228 1 Au 9 5 2 1 1 F dxz 6.237 1 1 2 54 + 3415 228 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 2 55 + 3416 228 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 2 56 + 3417 228 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 2 57 + 3418 228 1 Au 13 5 2 0 2 F dz2 2.353 1 1 2 58 + 3419 228 1 Au 14 5 2 1 2 F dxz 2.353 1 1 2 59 + 3420 228 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 2 60 + 3421 229 1 Au 1 6 0 0 1 F s 6.557 2 1 2 1 + 3422 229 1 Au 2 6 0 0 2 F s 4.181 2 1 2 2 + 3423 229 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 3 + 3424 229 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 4 + 3425 229 1 Au 5 6 1 1 1 F px 6.893 2 1 2 5 + 3426 229 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 6 + 3427 229 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 7 + 3428 229 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 8 + 3429 229 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 9 + 3430 229 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 10 + 3431 229 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 11 + 3432 229 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 12 + 3433 229 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 13 + 3434 229 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 14 + 3435 229 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 15 + 3436 230 1 Au 1 6 0 0 1 F s 6.557 2 1 2 16 + 3437 230 1 Au 2 6 0 0 2 F s 4.181 2 1 2 17 + 3438 230 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 18 + 3439 230 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 19 + 3440 230 1 Au 5 6 1 1 1 F px 6.893 2 1 2 20 + 3441 230 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 21 + 3442 230 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 22 + 3443 230 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 23 + 3444 230 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 24 + 3445 230 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 25 + 3446 230 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 26 + 3447 230 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 27 + 3448 230 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 28 + 3449 230 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 29 + 3450 230 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 30 + 3451 231 1 Au 1 6 0 0 1 F s 6.557 2 1 2 31 + 3452 231 1 Au 2 6 0 0 2 F s 4.181 2 1 2 32 + 3453 231 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 33 + 3454 231 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 34 + 3455 231 1 Au 5 6 1 1 1 F px 6.893 2 1 2 35 + 3456 231 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 36 + 3457 231 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 37 + 3458 231 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 38 + 3459 231 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 39 + 3460 231 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 40 + 3461 231 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 41 + 3462 231 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 42 + 3463 231 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 43 + 3464 231 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 44 + 3465 231 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 45 + 3466 232 1 Au 1 6 0 0 1 F s 6.557 2 1 2 46 + 3467 232 1 Au 2 6 0 0 2 F s 4.181 2 1 2 47 + 3468 232 1 Au 3 6 1 -1 1 F py 6.893 2 1 2 48 + 3469 232 1 Au 4 6 1 0 1 F pz 6.893 2 1 2 49 + 3470 232 1 Au 5 6 1 1 1 F px 6.893 2 1 2 50 + 3471 232 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 2 51 + 3472 232 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 2 52 + 3473 232 1 Au 8 5 2 0 1 F dz2 6.237 2 1 2 53 + 3474 232 1 Au 9 5 2 1 1 F dxz 6.237 2 1 2 54 + 3475 232 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 2 55 + 3476 232 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 2 56 + 3477 232 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 2 57 + 3478 232 1 Au 13 5 2 0 2 F dz2 2.353 2 1 2 58 + 3479 232 1 Au 14 5 2 1 2 F dxz 2.353 2 1 2 59 + 3480 232 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 2 60 + 3481 233 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 1 + 3482 233 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 2 + 3483 233 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 3 + 3484 233 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 4 + 3485 233 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 5 + 3486 233 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 6 + 3487 233 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 7 + 3488 233 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 8 + 3489 233 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 9 + 3490 233 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 10 + 3491 233 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 11 + 3492 233 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 12 + 3493 233 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 13 + 3494 233 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 14 + 3495 233 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 15 + 3496 234 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 16 + 3497 234 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 17 + 3498 234 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 18 + 3499 234 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 19 + 3500 234 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 20 + 3501 234 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 21 + 3502 234 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 22 + 3503 234 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 23 + 3504 234 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 24 + 3505 234 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 25 + 3506 234 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 26 + 3507 234 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 27 + 3508 234 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 28 + 3509 234 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 29 + 3510 234 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 30 + 3511 235 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 31 + 3512 235 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 32 + 3513 235 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 33 + 3514 235 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 34 + 3515 235 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 35 + 3516 235 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 36 + 3517 235 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 37 + 3518 235 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 38 + 3519 235 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 39 + 3520 235 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 40 + 3521 235 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 41 + 3522 235 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 42 + 3523 235 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 43 + 3524 235 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 44 + 3525 235 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 45 + 3526 236 1 Au 1 6 0 0 1 F s 6.557 -2 1 2 46 + 3527 236 1 Au 2 6 0 0 2 F s 4.181 -2 1 2 47 + 3528 236 1 Au 3 6 1 -1 1 F py 6.893 -2 1 2 48 + 3529 236 1 Au 4 6 1 0 1 F pz 6.893 -2 1 2 49 + 3530 236 1 Au 5 6 1 1 1 F px 6.893 -2 1 2 50 + 3531 236 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 2 51 + 3532 236 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 2 52 + 3533 236 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 2 53 + 3534 236 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 2 54 + 3535 236 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 2 55 + 3536 236 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 2 56 + 3537 236 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 2 57 + 3538 236 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 2 58 + 3539 236 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 2 59 + 3540 236 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 2 60 + 3541 237 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 1 + 3542 237 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 2 + 3543 237 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 3 + 3544 237 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 4 + 3545 237 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 5 + 3546 237 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 6 + 3547 237 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 7 + 3548 237 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 8 + 3549 237 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 9 + 3550 237 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 10 + 3551 237 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 11 + 3552 237 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 12 + 3553 237 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 13 + 3554 237 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 14 + 3555 237 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 15 + 3556 238 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 16 + 3557 238 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 17 + 3558 238 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 18 + 3559 238 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 19 + 3560 238 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 20 + 3561 238 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 21 + 3562 238 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 22 + 3563 238 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 23 + 3564 238 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 24 + 3565 238 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 25 + 3566 238 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 26 + 3567 238 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 27 + 3568 238 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 28 + 3569 238 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 29 + 3570 238 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 30 + 3571 239 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 31 + 3572 239 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 32 + 3573 239 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 33 + 3574 239 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 34 + 3575 239 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 35 + 3576 239 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 36 + 3577 239 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 37 + 3578 239 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 38 + 3579 239 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 39 + 3580 239 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 40 + 3581 239 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 41 + 3582 239 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 42 + 3583 239 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 43 + 3584 239 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 44 + 3585 239 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 45 + 3586 240 1 Au 1 6 0 0 1 F s 6.557 -1 1 2 46 + 3587 240 1 Au 2 6 0 0 2 F s 4.181 -1 1 2 47 + 3588 240 1 Au 3 6 1 -1 1 F py 6.893 -1 1 2 48 + 3589 240 1 Au 4 6 1 0 1 F pz 6.893 -1 1 2 49 + 3590 240 1 Au 5 6 1 1 1 F px 6.893 -1 1 2 50 + 3591 240 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 2 51 + 3592 240 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 2 52 + 3593 240 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 2 53 + 3594 240 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 2 54 + 3595 240 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 2 55 + 3596 240 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 2 56 + 3597 240 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 2 57 + 3598 240 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 2 58 + 3599 240 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 2 59 + 3600 240 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 2 60 + 3601 241 1 Au 1 6 0 0 1 F s 6.557 0 2 2 1 + 3602 241 1 Au 2 6 0 0 2 F s 4.181 0 2 2 2 + 3603 241 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 3 + 3604 241 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 4 + 3605 241 1 Au 5 6 1 1 1 F px 6.893 0 2 2 5 + 3606 241 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 6 + 3607 241 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 7 + 3608 241 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 8 + 3609 241 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 9 + 3610 241 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 10 + 3611 241 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 11 + 3612 241 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 12 + 3613 241 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 13 + 3614 241 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 14 + 3615 241 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 15 + 3616 242 1 Au 1 6 0 0 1 F s 6.557 0 2 2 16 + 3617 242 1 Au 2 6 0 0 2 F s 4.181 0 2 2 17 + 3618 242 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 18 + 3619 242 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 19 + 3620 242 1 Au 5 6 1 1 1 F px 6.893 0 2 2 20 + 3621 242 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 21 + 3622 242 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 22 + 3623 242 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 23 + 3624 242 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 24 + 3625 242 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 25 + 3626 242 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 26 + 3627 242 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 27 + 3628 242 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 28 + 3629 242 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 29 + 3630 242 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 30 + 3631 243 1 Au 1 6 0 0 1 F s 6.557 0 2 2 31 + 3632 243 1 Au 2 6 0 0 2 F s 4.181 0 2 2 32 + 3633 243 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 33 + 3634 243 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 34 + 3635 243 1 Au 5 6 1 1 1 F px 6.893 0 2 2 35 + 3636 243 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 36 + 3637 243 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 37 + 3638 243 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 38 + 3639 243 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 39 + 3640 243 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 40 + 3641 243 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 41 + 3642 243 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 42 + 3643 243 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 43 + 3644 243 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 44 + 3645 243 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 45 + 3646 244 1 Au 1 6 0 0 1 F s 6.557 0 2 2 46 + 3647 244 1 Au 2 6 0 0 2 F s 4.181 0 2 2 47 + 3648 244 1 Au 3 6 1 -1 1 F py 6.893 0 2 2 48 + 3649 244 1 Au 4 6 1 0 1 F pz 6.893 0 2 2 49 + 3650 244 1 Au 5 6 1 1 1 F px 6.893 0 2 2 50 + 3651 244 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 2 51 + 3652 244 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 2 52 + 3653 244 1 Au 8 5 2 0 1 F dz2 6.237 0 2 2 53 + 3654 244 1 Au 9 5 2 1 1 F dxz 6.237 0 2 2 54 + 3655 244 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 2 55 + 3656 244 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 2 56 + 3657 244 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 2 57 + 3658 244 1 Au 13 5 2 0 2 F dz2 2.353 0 2 2 58 + 3659 244 1 Au 14 5 2 1 2 F dxz 2.353 0 2 2 59 + 3660 244 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 2 60 + 3661 245 1 Au 1 6 0 0 1 F s 6.557 1 2 2 1 + 3662 245 1 Au 2 6 0 0 2 F s 4.181 1 2 2 2 + 3663 245 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 3 + 3664 245 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 4 + 3665 245 1 Au 5 6 1 1 1 F px 6.893 1 2 2 5 + 3666 245 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 6 + 3667 245 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 7 + 3668 245 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 8 + 3669 245 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 9 + 3670 245 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 10 + 3671 245 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 11 + 3672 245 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 12 + 3673 245 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 13 + 3674 245 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 14 + 3675 245 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 15 + 3676 246 1 Au 1 6 0 0 1 F s 6.557 1 2 2 16 + 3677 246 1 Au 2 6 0 0 2 F s 4.181 1 2 2 17 + 3678 246 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 18 + 3679 246 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 19 + 3680 246 1 Au 5 6 1 1 1 F px 6.893 1 2 2 20 + 3681 246 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 21 + 3682 246 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 22 + 3683 246 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 23 + 3684 246 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 24 + 3685 246 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 25 + 3686 246 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 26 + 3687 246 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 27 + 3688 246 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 28 + 3689 246 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 29 + 3690 246 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 30 + 3691 247 1 Au 1 6 0 0 1 F s 6.557 1 2 2 31 + 3692 247 1 Au 2 6 0 0 2 F s 4.181 1 2 2 32 + 3693 247 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 33 + 3694 247 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 34 + 3695 247 1 Au 5 6 1 1 1 F px 6.893 1 2 2 35 + 3696 247 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 36 + 3697 247 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 37 + 3698 247 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 38 + 3699 247 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 39 + 3700 247 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 40 + 3701 247 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 41 + 3702 247 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 42 + 3703 247 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 43 + 3704 247 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 44 + 3705 247 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 45 + 3706 248 1 Au 1 6 0 0 1 F s 6.557 1 2 2 46 + 3707 248 1 Au 2 6 0 0 2 F s 4.181 1 2 2 47 + 3708 248 1 Au 3 6 1 -1 1 F py 6.893 1 2 2 48 + 3709 248 1 Au 4 6 1 0 1 F pz 6.893 1 2 2 49 + 3710 248 1 Au 5 6 1 1 1 F px 6.893 1 2 2 50 + 3711 248 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 2 51 + 3712 248 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 2 52 + 3713 248 1 Au 8 5 2 0 1 F dz2 6.237 1 2 2 53 + 3714 248 1 Au 9 5 2 1 1 F dxz 6.237 1 2 2 54 + 3715 248 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 2 55 + 3716 248 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 2 56 + 3717 248 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 2 57 + 3718 248 1 Au 13 5 2 0 2 F dz2 2.353 1 2 2 58 + 3719 248 1 Au 14 5 2 1 2 F dxz 2.353 1 2 2 59 + 3720 248 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 2 60 + 3721 249 1 Au 1 6 0 0 1 F s 6.557 2 2 2 1 + 3722 249 1 Au 2 6 0 0 2 F s 4.181 2 2 2 2 + 3723 249 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 3 + 3724 249 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 4 + 3725 249 1 Au 5 6 1 1 1 F px 6.893 2 2 2 5 + 3726 249 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 6 + 3727 249 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 7 + 3728 249 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 8 + 3729 249 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 9 + 3730 249 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 10 + 3731 249 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 11 + 3732 249 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 12 + 3733 249 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 13 + 3734 249 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 14 + 3735 249 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 15 + 3736 250 1 Au 1 6 0 0 1 F s 6.557 2 2 2 16 + 3737 250 1 Au 2 6 0 0 2 F s 4.181 2 2 2 17 + 3738 250 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 18 + 3739 250 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 19 + 3740 250 1 Au 5 6 1 1 1 F px 6.893 2 2 2 20 + 3741 250 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 21 + 3742 250 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 22 + 3743 250 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 23 + 3744 250 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 24 + 3745 250 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 25 + 3746 250 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 26 + 3747 250 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 27 + 3748 250 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 28 + 3749 250 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 29 + 3750 250 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 30 + 3751 251 1 Au 1 6 0 0 1 F s 6.557 2 2 2 31 + 3752 251 1 Au 2 6 0 0 2 F s 4.181 2 2 2 32 + 3753 251 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 33 + 3754 251 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 34 + 3755 251 1 Au 5 6 1 1 1 F px 6.893 2 2 2 35 + 3756 251 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 36 + 3757 251 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 37 + 3758 251 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 38 + 3759 251 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 39 + 3760 251 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 40 + 3761 251 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 41 + 3762 251 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 42 + 3763 251 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 43 + 3764 251 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 44 + 3765 251 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 45 + 3766 252 1 Au 1 6 0 0 1 F s 6.557 2 2 2 46 + 3767 252 1 Au 2 6 0 0 2 F s 4.181 2 2 2 47 + 3768 252 1 Au 3 6 1 -1 1 F py 6.893 2 2 2 48 + 3769 252 1 Au 4 6 1 0 1 F pz 6.893 2 2 2 49 + 3770 252 1 Au 5 6 1 1 1 F px 6.893 2 2 2 50 + 3771 252 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 2 51 + 3772 252 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 2 52 + 3773 252 1 Au 8 5 2 0 1 F dz2 6.237 2 2 2 53 + 3774 252 1 Au 9 5 2 1 1 F dxz 6.237 2 2 2 54 + 3775 252 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 2 55 + 3776 252 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 2 56 + 3777 252 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 2 57 + 3778 252 1 Au 13 5 2 0 2 F dz2 2.353 2 2 2 58 + 3779 252 1 Au 14 5 2 1 2 F dxz 2.353 2 2 2 59 + 3780 252 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 2 60 + 3781 253 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 1 + 3782 253 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 2 + 3783 253 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 3 + 3784 253 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 4 + 3785 253 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 5 + 3786 253 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 6 + 3787 253 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 7 + 3788 253 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 8 + 3789 253 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 9 + 3790 253 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 10 + 3791 253 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 11 + 3792 253 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 12 + 3793 253 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 13 + 3794 253 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 14 + 3795 253 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 15 + 3796 254 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 16 + 3797 254 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 17 + 3798 254 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 18 + 3799 254 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 19 + 3800 254 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 20 + 3801 254 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 21 + 3802 254 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 22 + 3803 254 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 23 + 3804 254 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 24 + 3805 254 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 25 + 3806 254 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 26 + 3807 254 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 27 + 3808 254 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 28 + 3809 254 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 29 + 3810 254 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 30 + 3811 255 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 31 + 3812 255 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 32 + 3813 255 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 33 + 3814 255 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 34 + 3815 255 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 35 + 3816 255 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 36 + 3817 255 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 37 + 3818 255 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 38 + 3819 255 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 39 + 3820 255 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 40 + 3821 255 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 41 + 3822 255 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 42 + 3823 255 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 43 + 3824 255 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 44 + 3825 255 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 45 + 3826 256 1 Au 1 6 0 0 1 F s 6.557 -2 2 2 46 + 3827 256 1 Au 2 6 0 0 2 F s 4.181 -2 2 2 47 + 3828 256 1 Au 3 6 1 -1 1 F py 6.893 -2 2 2 48 + 3829 256 1 Au 4 6 1 0 1 F pz 6.893 -2 2 2 49 + 3830 256 1 Au 5 6 1 1 1 F px 6.893 -2 2 2 50 + 3831 256 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 2 51 + 3832 256 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 2 52 + 3833 256 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 2 53 + 3834 256 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 2 54 + 3835 256 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 2 55 + 3836 256 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 2 56 + 3837 256 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 2 57 + 3838 256 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 2 58 + 3839 256 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 2 59 + 3840 256 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 2 60 + 3841 257 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 1 + 3842 257 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 2 + 3843 257 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 3 + 3844 257 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 4 + 3845 257 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 5 + 3846 257 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 6 + 3847 257 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 7 + 3848 257 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 8 + 3849 257 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 9 + 3850 257 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 10 + 3851 257 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 11 + 3852 257 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 12 + 3853 257 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 13 + 3854 257 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 14 + 3855 257 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 15 + 3856 258 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 16 + 3857 258 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 17 + 3858 258 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 18 + 3859 258 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 19 + 3860 258 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 20 + 3861 258 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 21 + 3862 258 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 22 + 3863 258 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 23 + 3864 258 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 24 + 3865 258 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 25 + 3866 258 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 26 + 3867 258 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 27 + 3868 258 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 28 + 3869 258 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 29 + 3870 258 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 30 + 3871 259 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 31 + 3872 259 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 32 + 3873 259 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 33 + 3874 259 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 34 + 3875 259 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 35 + 3876 259 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 36 + 3877 259 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 37 + 3878 259 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 38 + 3879 259 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 39 + 3880 259 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 40 + 3881 259 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 41 + 3882 259 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 42 + 3883 259 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 43 + 3884 259 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 44 + 3885 259 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 45 + 3886 260 1 Au 1 6 0 0 1 F s 6.557 -1 2 2 46 + 3887 260 1 Au 2 6 0 0 2 F s 4.181 -1 2 2 47 + 3888 260 1 Au 3 6 1 -1 1 F py 6.893 -1 2 2 48 + 3889 260 1 Au 4 6 1 0 1 F pz 6.893 -1 2 2 49 + 3890 260 1 Au 5 6 1 1 1 F px 6.893 -1 2 2 50 + 3891 260 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 2 51 + 3892 260 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 2 52 + 3893 260 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 2 53 + 3894 260 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 2 54 + 3895 260 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 2 55 + 3896 260 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 2 56 + 3897 260 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 2 57 + 3898 260 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 2 58 + 3899 260 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 2 59 + 3900 260 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 2 60 + 3901 261 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 1 + 3902 261 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 2 + 3903 261 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 3 + 3904 261 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 4 + 3905 261 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 5 + 3906 261 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 6 + 3907 261 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 7 + 3908 261 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 8 + 3909 261 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 9 + 3910 261 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 10 + 3911 261 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 11 + 3912 261 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 12 + 3913 261 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 13 + 3914 261 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 14 + 3915 261 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 15 + 3916 262 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 16 + 3917 262 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 17 + 3918 262 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 18 + 3919 262 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 19 + 3920 262 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 20 + 3921 262 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 21 + 3922 262 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 22 + 3923 262 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 23 + 3924 262 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 24 + 3925 262 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 25 + 3926 262 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 26 + 3927 262 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 27 + 3928 262 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 28 + 3929 262 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 29 + 3930 262 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 30 + 3931 263 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 31 + 3932 263 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 32 + 3933 263 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 33 + 3934 263 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 34 + 3935 263 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 35 + 3936 263 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 36 + 3937 263 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 37 + 3938 263 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 38 + 3939 263 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 39 + 3940 263 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 40 + 3941 263 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 41 + 3942 263 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 42 + 3943 263 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 43 + 3944 263 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 44 + 3945 263 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 45 + 3946 264 1 Au 1 6 0 0 1 F s 6.557 0 -2 2 46 + 3947 264 1 Au 2 6 0 0 2 F s 4.181 0 -2 2 47 + 3948 264 1 Au 3 6 1 -1 1 F py 6.893 0 -2 2 48 + 3949 264 1 Au 4 6 1 0 1 F pz 6.893 0 -2 2 49 + 3950 264 1 Au 5 6 1 1 1 F px 6.893 0 -2 2 50 + 3951 264 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 2 51 + 3952 264 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 2 52 + 3953 264 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 2 53 + 3954 264 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 2 54 + 3955 264 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 2 55 + 3956 264 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 2 56 + 3957 264 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 2 57 + 3958 264 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 2 58 + 3959 264 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 2 59 + 3960 264 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 2 60 + 3961 265 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 1 + 3962 265 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 2 + 3963 265 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 3 + 3964 265 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 4 + 3965 265 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 5 + 3966 265 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 6 + 3967 265 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 7 + 3968 265 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 8 + 3969 265 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 9 + 3970 265 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 10 + 3971 265 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 11 + 3972 265 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 12 + 3973 265 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 13 + 3974 265 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 14 + 3975 265 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 15 + 3976 266 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 16 + 3977 266 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 17 + 3978 266 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 18 + 3979 266 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 19 + 3980 266 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 20 + 3981 266 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 21 + 3982 266 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 22 + 3983 266 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 23 + 3984 266 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 24 + 3985 266 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 25 + 3986 266 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 26 + 3987 266 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 27 + 3988 266 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 28 + 3989 266 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 29 + 3990 266 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 30 + 3991 267 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 31 + 3992 267 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 32 + 3993 267 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 33 + 3994 267 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 34 + 3995 267 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 35 + 3996 267 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 36 + 3997 267 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 37 + 3998 267 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 38 + 3999 267 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 39 + 4000 267 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 40 + 4001 267 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 41 + 4002 267 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 42 + 4003 267 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 43 + 4004 267 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 44 + 4005 267 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 45 + 4006 268 1 Au 1 6 0 0 1 F s 6.557 1 -2 2 46 + 4007 268 1 Au 2 6 0 0 2 F s 4.181 1 -2 2 47 + 4008 268 1 Au 3 6 1 -1 1 F py 6.893 1 -2 2 48 + 4009 268 1 Au 4 6 1 0 1 F pz 6.893 1 -2 2 49 + 4010 268 1 Au 5 6 1 1 1 F px 6.893 1 -2 2 50 + 4011 268 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 2 51 + 4012 268 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 2 52 + 4013 268 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 2 53 + 4014 268 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 2 54 + 4015 268 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 2 55 + 4016 268 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 2 56 + 4017 268 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 2 57 + 4018 268 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 2 58 + 4019 268 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 2 59 + 4020 268 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 2 60 + 4021 269 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 1 + 4022 269 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 2 + 4023 269 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 3 + 4024 269 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 4 + 4025 269 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 5 + 4026 269 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 6 + 4027 269 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 7 + 4028 269 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 8 + 4029 269 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 9 + 4030 269 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 10 + 4031 269 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 11 + 4032 269 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 12 + 4033 269 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 13 + 4034 269 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 14 + 4035 269 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 15 + 4036 270 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 16 + 4037 270 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 17 + 4038 270 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 18 + 4039 270 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 19 + 4040 270 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 20 + 4041 270 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 21 + 4042 270 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 22 + 4043 270 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 23 + 4044 270 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 24 + 4045 270 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 25 + 4046 270 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 26 + 4047 270 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 27 + 4048 270 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 28 + 4049 270 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 29 + 4050 270 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 30 + 4051 271 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 31 + 4052 271 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 32 + 4053 271 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 33 + 4054 271 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 34 + 4055 271 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 35 + 4056 271 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 36 + 4057 271 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 37 + 4058 271 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 38 + 4059 271 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 39 + 4060 271 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 40 + 4061 271 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 41 + 4062 271 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 42 + 4063 271 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 43 + 4064 271 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 44 + 4065 271 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 45 + 4066 272 1 Au 1 6 0 0 1 F s 6.557 2 -2 2 46 + 4067 272 1 Au 2 6 0 0 2 F s 4.181 2 -2 2 47 + 4068 272 1 Au 3 6 1 -1 1 F py 6.893 2 -2 2 48 + 4069 272 1 Au 4 6 1 0 1 F pz 6.893 2 -2 2 49 + 4070 272 1 Au 5 6 1 1 1 F px 6.893 2 -2 2 50 + 4071 272 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 2 51 + 4072 272 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 2 52 + 4073 272 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 2 53 + 4074 272 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 2 54 + 4075 272 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 2 55 + 4076 272 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 2 56 + 4077 272 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 2 57 + 4078 272 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 2 58 + 4079 272 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 2 59 + 4080 272 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 2 60 + 4081 273 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 1 + 4082 273 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 2 + 4083 273 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 3 + 4084 273 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 4 + 4085 273 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 5 + 4086 273 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 6 + 4087 273 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 7 + 4088 273 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 8 + 4089 273 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 9 + 4090 273 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 10 + 4091 273 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 11 + 4092 273 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 12 + 4093 273 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 13 + 4094 273 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 14 + 4095 273 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 15 + 4096 274 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 16 + 4097 274 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 17 + 4098 274 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 18 + 4099 274 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 19 + 4100 274 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 20 + 4101 274 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 21 + 4102 274 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 22 + 4103 274 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 23 + 4104 274 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 24 + 4105 274 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 25 + 4106 274 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 26 + 4107 274 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 27 + 4108 274 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 28 + 4109 274 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 29 + 4110 274 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 30 + 4111 275 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 31 + 4112 275 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 32 + 4113 275 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 33 + 4114 275 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 34 + 4115 275 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 35 + 4116 275 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 36 + 4117 275 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 37 + 4118 275 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 38 + 4119 275 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 39 + 4120 275 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 40 + 4121 275 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 41 + 4122 275 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 42 + 4123 275 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 43 + 4124 275 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 44 + 4125 275 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 45 + 4126 276 1 Au 1 6 0 0 1 F s 6.557 -2 -2 2 46 + 4127 276 1 Au 2 6 0 0 2 F s 4.181 -2 -2 2 47 + 4128 276 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 2 48 + 4129 276 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 2 49 + 4130 276 1 Au 5 6 1 1 1 F px 6.893 -2 -2 2 50 + 4131 276 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 2 51 + 4132 276 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 2 52 + 4133 276 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 2 53 + 4134 276 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 2 54 + 4135 276 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 2 55 + 4136 276 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 2 56 + 4137 276 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 2 57 + 4138 276 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 2 58 + 4139 276 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 2 59 + 4140 276 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 2 60 + 4141 277 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 1 + 4142 277 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 2 + 4143 277 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 3 + 4144 277 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 4 + 4145 277 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 5 + 4146 277 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 6 + 4147 277 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 7 + 4148 277 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 8 + 4149 277 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 9 + 4150 277 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 10 + 4151 277 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 11 + 4152 277 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 12 + 4153 277 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 13 + 4154 277 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 14 + 4155 277 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 15 + 4156 278 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 16 + 4157 278 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 17 + 4158 278 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 18 + 4159 278 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 19 + 4160 278 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 20 + 4161 278 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 21 + 4162 278 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 22 + 4163 278 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 23 + 4164 278 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 24 + 4165 278 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 25 + 4166 278 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 26 + 4167 278 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 27 + 4168 278 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 28 + 4169 278 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 29 + 4170 278 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 30 + 4171 279 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 31 + 4172 279 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 32 + 4173 279 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 33 + 4174 279 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 34 + 4175 279 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 35 + 4176 279 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 36 + 4177 279 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 37 + 4178 279 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 38 + 4179 279 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 39 + 4180 279 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 40 + 4181 279 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 41 + 4182 279 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 42 + 4183 279 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 43 + 4184 279 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 44 + 4185 279 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 45 + 4186 280 1 Au 1 6 0 0 1 F s 6.557 -1 -2 2 46 + 4187 280 1 Au 2 6 0 0 2 F s 4.181 -1 -2 2 47 + 4188 280 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 2 48 + 4189 280 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 2 49 + 4190 280 1 Au 5 6 1 1 1 F px 6.893 -1 -2 2 50 + 4191 280 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 2 51 + 4192 280 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 2 52 + 4193 280 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 2 53 + 4194 280 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 2 54 + 4195 280 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 2 55 + 4196 280 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 2 56 + 4197 280 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 2 57 + 4198 280 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 2 58 + 4199 280 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 2 59 + 4200 280 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 2 60 + 4201 281 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 1 + 4202 281 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 2 + 4203 281 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 3 + 4204 281 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 4 + 4205 281 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 5 + 4206 281 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 6 + 4207 281 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 7 + 4208 281 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 8 + 4209 281 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 9 + 4210 281 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 10 + 4211 281 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 11 + 4212 281 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 12 + 4213 281 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 13 + 4214 281 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 14 + 4215 281 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 15 + 4216 282 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 16 + 4217 282 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 17 + 4218 282 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 18 + 4219 282 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 19 + 4220 282 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 20 + 4221 282 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 21 + 4222 282 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 22 + 4223 282 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 23 + 4224 282 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 24 + 4225 282 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 25 + 4226 282 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 26 + 4227 282 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 27 + 4228 282 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 28 + 4229 282 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 29 + 4230 282 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 30 + 4231 283 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 31 + 4232 283 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 32 + 4233 283 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 33 + 4234 283 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 34 + 4235 283 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 35 + 4236 283 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 36 + 4237 283 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 37 + 4238 283 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 38 + 4239 283 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 39 + 4240 283 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 40 + 4241 283 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 41 + 4242 283 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 42 + 4243 283 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 43 + 4244 283 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 44 + 4245 283 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 45 + 4246 284 1 Au 1 6 0 0 1 F s 6.557 0 -1 2 46 + 4247 284 1 Au 2 6 0 0 2 F s 4.181 0 -1 2 47 + 4248 284 1 Au 3 6 1 -1 1 F py 6.893 0 -1 2 48 + 4249 284 1 Au 4 6 1 0 1 F pz 6.893 0 -1 2 49 + 4250 284 1 Au 5 6 1 1 1 F px 6.893 0 -1 2 50 + 4251 284 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 2 51 + 4252 284 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 2 52 + 4253 284 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 2 53 + 4254 284 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 2 54 + 4255 284 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 2 55 + 4256 284 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 2 56 + 4257 284 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 2 57 + 4258 284 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 2 58 + 4259 284 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 2 59 + 4260 284 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 2 60 + 4261 285 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 1 + 4262 285 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 2 + 4263 285 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 3 + 4264 285 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 4 + 4265 285 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 5 + 4266 285 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 6 + 4267 285 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 7 + 4268 285 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 8 + 4269 285 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 9 + 4270 285 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 10 + 4271 285 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 11 + 4272 285 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 12 + 4273 285 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 13 + 4274 285 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 14 + 4275 285 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 15 + 4276 286 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 16 + 4277 286 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 17 + 4278 286 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 18 + 4279 286 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 19 + 4280 286 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 20 + 4281 286 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 21 + 4282 286 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 22 + 4283 286 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 23 + 4284 286 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 24 + 4285 286 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 25 + 4286 286 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 26 + 4287 286 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 27 + 4288 286 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 28 + 4289 286 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 29 + 4290 286 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 30 + 4291 287 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 31 + 4292 287 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 32 + 4293 287 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 33 + 4294 287 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 34 + 4295 287 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 35 + 4296 287 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 36 + 4297 287 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 37 + 4298 287 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 38 + 4299 287 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 39 + 4300 287 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 40 + 4301 287 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 41 + 4302 287 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 42 + 4303 287 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 43 + 4304 287 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 44 + 4305 287 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 45 + 4306 288 1 Au 1 6 0 0 1 F s 6.557 1 -1 2 46 + 4307 288 1 Au 2 6 0 0 2 F s 4.181 1 -1 2 47 + 4308 288 1 Au 3 6 1 -1 1 F py 6.893 1 -1 2 48 + 4309 288 1 Au 4 6 1 0 1 F pz 6.893 1 -1 2 49 + 4310 288 1 Au 5 6 1 1 1 F px 6.893 1 -1 2 50 + 4311 288 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 2 51 + 4312 288 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 2 52 + 4313 288 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 2 53 + 4314 288 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 2 54 + 4315 288 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 2 55 + 4316 288 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 2 56 + 4317 288 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 2 57 + 4318 288 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 2 58 + 4319 288 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 2 59 + 4320 288 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 2 60 + 4321 289 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 1 + 4322 289 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 2 + 4323 289 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 3 + 4324 289 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 4 + 4325 289 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 5 + 4326 289 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 6 + 4327 289 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 7 + 4328 289 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 8 + 4329 289 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 9 + 4330 289 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 10 + 4331 289 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 11 + 4332 289 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 12 + 4333 289 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 13 + 4334 289 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 14 + 4335 289 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 15 + 4336 290 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 16 + 4337 290 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 17 + 4338 290 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 18 + 4339 290 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 19 + 4340 290 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 20 + 4341 290 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 21 + 4342 290 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 22 + 4343 290 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 23 + 4344 290 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 24 + 4345 290 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 25 + 4346 290 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 26 + 4347 290 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 27 + 4348 290 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 28 + 4349 290 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 29 + 4350 290 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 30 + 4351 291 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 31 + 4352 291 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 32 + 4353 291 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 33 + 4354 291 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 34 + 4355 291 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 35 + 4356 291 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 36 + 4357 291 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 37 + 4358 291 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 38 + 4359 291 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 39 + 4360 291 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 40 + 4361 291 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 41 + 4362 291 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 42 + 4363 291 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 43 + 4364 291 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 44 + 4365 291 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 45 + 4366 292 1 Au 1 6 0 0 1 F s 6.557 2 -1 2 46 + 4367 292 1 Au 2 6 0 0 2 F s 4.181 2 -1 2 47 + 4368 292 1 Au 3 6 1 -1 1 F py 6.893 2 -1 2 48 + 4369 292 1 Au 4 6 1 0 1 F pz 6.893 2 -1 2 49 + 4370 292 1 Au 5 6 1 1 1 F px 6.893 2 -1 2 50 + 4371 292 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 2 51 + 4372 292 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 2 52 + 4373 292 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 2 53 + 4374 292 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 2 54 + 4375 292 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 2 55 + 4376 292 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 2 56 + 4377 292 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 2 57 + 4378 292 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 2 58 + 4379 292 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 2 59 + 4380 292 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 2 60 + 4381 293 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 1 + 4382 293 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 2 + 4383 293 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 3 + 4384 293 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 4 + 4385 293 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 5 + 4386 293 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 6 + 4387 293 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 7 + 4388 293 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 8 + 4389 293 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 9 + 4390 293 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 10 + 4391 293 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 11 + 4392 293 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 12 + 4393 293 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 13 + 4394 293 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 14 + 4395 293 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 15 + 4396 294 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 16 + 4397 294 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 17 + 4398 294 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 18 + 4399 294 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 19 + 4400 294 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 20 + 4401 294 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 21 + 4402 294 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 22 + 4403 294 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 23 + 4404 294 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 24 + 4405 294 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 25 + 4406 294 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 26 + 4407 294 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 27 + 4408 294 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 28 + 4409 294 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 29 + 4410 294 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 30 + 4411 295 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 31 + 4412 295 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 32 + 4413 295 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 33 + 4414 295 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 34 + 4415 295 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 35 + 4416 295 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 36 + 4417 295 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 37 + 4418 295 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 38 + 4419 295 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 39 + 4420 295 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 40 + 4421 295 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 41 + 4422 295 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 42 + 4423 295 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 43 + 4424 295 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 44 + 4425 295 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 45 + 4426 296 1 Au 1 6 0 0 1 F s 6.557 -2 -1 2 46 + 4427 296 1 Au 2 6 0 0 2 F s 4.181 -2 -1 2 47 + 4428 296 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 2 48 + 4429 296 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 2 49 + 4430 296 1 Au 5 6 1 1 1 F px 6.893 -2 -1 2 50 + 4431 296 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 2 51 + 4432 296 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 2 52 + 4433 296 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 2 53 + 4434 296 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 2 54 + 4435 296 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 2 55 + 4436 296 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 2 56 + 4437 296 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 2 57 + 4438 296 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 2 58 + 4439 296 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 2 59 + 4440 296 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 2 60 + 4441 297 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 1 + 4442 297 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 2 + 4443 297 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 3 + 4444 297 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 4 + 4445 297 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 5 + 4446 297 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 6 + 4447 297 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 7 + 4448 297 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 8 + 4449 297 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 9 + 4450 297 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 10 + 4451 297 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 11 + 4452 297 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 12 + 4453 297 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 13 + 4454 297 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 14 + 4455 297 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 15 + 4456 298 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 16 + 4457 298 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 17 + 4458 298 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 18 + 4459 298 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 19 + 4460 298 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 20 + 4461 298 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 21 + 4462 298 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 22 + 4463 298 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 23 + 4464 298 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 24 + 4465 298 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 25 + 4466 298 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 26 + 4467 298 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 27 + 4468 298 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 28 + 4469 298 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 29 + 4470 298 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 30 + 4471 299 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 31 + 4472 299 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 32 + 4473 299 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 33 + 4474 299 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 34 + 4475 299 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 35 + 4476 299 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 36 + 4477 299 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 37 + 4478 299 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 38 + 4479 299 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 39 + 4480 299 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 40 + 4481 299 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 41 + 4482 299 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 42 + 4483 299 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 43 + 4484 299 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 44 + 4485 299 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 45 + 4486 300 1 Au 1 6 0 0 1 F s 6.557 -1 -1 2 46 + 4487 300 1 Au 2 6 0 0 2 F s 4.181 -1 -1 2 47 + 4488 300 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 2 48 + 4489 300 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 2 49 + 4490 300 1 Au 5 6 1 1 1 F px 6.893 -1 -1 2 50 + 4491 300 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 2 51 + 4492 300 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 2 52 + 4493 300 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 2 53 + 4494 300 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 2 54 + 4495 300 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 2 55 + 4496 300 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 2 56 + 4497 300 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 2 57 + 4498 300 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 2 58 + 4499 300 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 2 59 + 4500 300 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 2 60 + 4501 301 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 1 + 4502 301 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 2 + 4503 301 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 3 + 4504 301 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 4 + 4505 301 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 5 + 4506 301 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 6 + 4507 301 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 7 + 4508 301 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 8 + 4509 301 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 9 + 4510 301 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 10 + 4511 301 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 11 + 4512 301 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 12 + 4513 301 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 13 + 4514 301 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 14 + 4515 301 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 15 + 4516 302 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 16 + 4517 302 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 17 + 4518 302 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 18 + 4519 302 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 19 + 4520 302 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 20 + 4521 302 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 21 + 4522 302 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 22 + 4523 302 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 23 + 4524 302 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 24 + 4525 302 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 25 + 4526 302 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 26 + 4527 302 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 27 + 4528 302 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 28 + 4529 302 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 29 + 4530 302 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 30 + 4531 303 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 31 + 4532 303 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 32 + 4533 303 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 33 + 4534 303 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 34 + 4535 303 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 35 + 4536 303 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 36 + 4537 303 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 37 + 4538 303 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 38 + 4539 303 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 39 + 4540 303 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 40 + 4541 303 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 41 + 4542 303 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 42 + 4543 303 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 43 + 4544 303 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 44 + 4545 303 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 45 + 4546 304 1 Au 1 6 0 0 1 F s 6.557 0 0 -2 46 + 4547 304 1 Au 2 6 0 0 2 F s 4.181 0 0 -2 47 + 4548 304 1 Au 3 6 1 -1 1 F py 6.893 0 0 -2 48 + 4549 304 1 Au 4 6 1 0 1 F pz 6.893 0 0 -2 49 + 4550 304 1 Au 5 6 1 1 1 F px 6.893 0 0 -2 50 + 4551 304 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -2 51 + 4552 304 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -2 52 + 4553 304 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -2 53 + 4554 304 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -2 54 + 4555 304 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -2 55 + 4556 304 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -2 56 + 4557 304 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -2 57 + 4558 304 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -2 58 + 4559 304 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -2 59 + 4560 304 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -2 60 + 4561 305 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 1 + 4562 305 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 2 + 4563 305 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 3 + 4564 305 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 4 + 4565 305 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 5 + 4566 305 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 6 + 4567 305 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 7 + 4568 305 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 8 + 4569 305 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 9 + 4570 305 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 10 + 4571 305 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 11 + 4572 305 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 12 + 4573 305 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 13 + 4574 305 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 14 + 4575 305 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 15 + 4576 306 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 16 + 4577 306 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 17 + 4578 306 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 18 + 4579 306 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 19 + 4580 306 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 20 + 4581 306 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 21 + 4582 306 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 22 + 4583 306 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 23 + 4584 306 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 24 + 4585 306 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 25 + 4586 306 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 26 + 4587 306 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 27 + 4588 306 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 28 + 4589 306 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 29 + 4590 306 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 30 + 4591 307 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 31 + 4592 307 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 32 + 4593 307 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 33 + 4594 307 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 34 + 4595 307 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 35 + 4596 307 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 36 + 4597 307 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 37 + 4598 307 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 38 + 4599 307 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 39 + 4600 307 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 40 + 4601 307 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 41 + 4602 307 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 42 + 4603 307 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 43 + 4604 307 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 44 + 4605 307 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 45 + 4606 308 1 Au 1 6 0 0 1 F s 6.557 1 0 -2 46 + 4607 308 1 Au 2 6 0 0 2 F s 4.181 1 0 -2 47 + 4608 308 1 Au 3 6 1 -1 1 F py 6.893 1 0 -2 48 + 4609 308 1 Au 4 6 1 0 1 F pz 6.893 1 0 -2 49 + 4610 308 1 Au 5 6 1 1 1 F px 6.893 1 0 -2 50 + 4611 308 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -2 51 + 4612 308 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -2 52 + 4613 308 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -2 53 + 4614 308 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -2 54 + 4615 308 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -2 55 + 4616 308 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -2 56 + 4617 308 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -2 57 + 4618 308 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -2 58 + 4619 308 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -2 59 + 4620 308 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -2 60 + 4621 309 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 1 + 4622 309 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 2 + 4623 309 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 3 + 4624 309 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 4 + 4625 309 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 5 + 4626 309 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 6 + 4627 309 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 7 + 4628 309 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 8 + 4629 309 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 9 + 4630 309 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 10 + 4631 309 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 11 + 4632 309 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 12 + 4633 309 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 13 + 4634 309 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 14 + 4635 309 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 15 + 4636 310 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 16 + 4637 310 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 17 + 4638 310 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 18 + 4639 310 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 19 + 4640 310 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 20 + 4641 310 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 21 + 4642 310 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 22 + 4643 310 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 23 + 4644 310 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 24 + 4645 310 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 25 + 4646 310 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 26 + 4647 310 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 27 + 4648 310 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 28 + 4649 310 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 29 + 4650 310 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 30 + 4651 311 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 31 + 4652 311 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 32 + 4653 311 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 33 + 4654 311 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 34 + 4655 311 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 35 + 4656 311 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 36 + 4657 311 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 37 + 4658 311 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 38 + 4659 311 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 39 + 4660 311 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 40 + 4661 311 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 41 + 4662 311 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 42 + 4663 311 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 43 + 4664 311 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 44 + 4665 311 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 45 + 4666 312 1 Au 1 6 0 0 1 F s 6.557 2 0 -2 46 + 4667 312 1 Au 2 6 0 0 2 F s 4.181 2 0 -2 47 + 4668 312 1 Au 3 6 1 -1 1 F py 6.893 2 0 -2 48 + 4669 312 1 Au 4 6 1 0 1 F pz 6.893 2 0 -2 49 + 4670 312 1 Au 5 6 1 1 1 F px 6.893 2 0 -2 50 + 4671 312 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -2 51 + 4672 312 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -2 52 + 4673 312 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -2 53 + 4674 312 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -2 54 + 4675 312 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -2 55 + 4676 312 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -2 56 + 4677 312 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -2 57 + 4678 312 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -2 58 + 4679 312 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -2 59 + 4680 312 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -2 60 + 4681 313 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 1 + 4682 313 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 2 + 4683 313 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 3 + 4684 313 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 4 + 4685 313 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 5 + 4686 313 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 6 + 4687 313 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 7 + 4688 313 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 8 + 4689 313 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 9 + 4690 313 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 10 + 4691 313 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 11 + 4692 313 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 12 + 4693 313 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 13 + 4694 313 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 14 + 4695 313 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 15 + 4696 314 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 16 + 4697 314 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 17 + 4698 314 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 18 + 4699 314 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 19 + 4700 314 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 20 + 4701 314 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 21 + 4702 314 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 22 + 4703 314 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 23 + 4704 314 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 24 + 4705 314 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 25 + 4706 314 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 26 + 4707 314 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 27 + 4708 314 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 28 + 4709 314 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 29 + 4710 314 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 30 + 4711 315 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 31 + 4712 315 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 32 + 4713 315 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 33 + 4714 315 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 34 + 4715 315 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 35 + 4716 315 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 36 + 4717 315 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 37 + 4718 315 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 38 + 4719 315 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 39 + 4720 315 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 40 + 4721 315 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 41 + 4722 315 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 42 + 4723 315 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 43 + 4724 315 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 44 + 4725 315 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 45 + 4726 316 1 Au 1 6 0 0 1 F s 6.557 -2 0 -2 46 + 4727 316 1 Au 2 6 0 0 2 F s 4.181 -2 0 -2 47 + 4728 316 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -2 48 + 4729 316 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -2 49 + 4730 316 1 Au 5 6 1 1 1 F px 6.893 -2 0 -2 50 + 4731 316 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -2 51 + 4732 316 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -2 52 + 4733 316 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -2 53 + 4734 316 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -2 54 + 4735 316 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -2 55 + 4736 316 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -2 56 + 4737 316 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -2 57 + 4738 316 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -2 58 + 4739 316 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -2 59 + 4740 316 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -2 60 + 4741 317 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 1 + 4742 317 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 2 + 4743 317 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 3 + 4744 317 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 4 + 4745 317 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 5 + 4746 317 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 6 + 4747 317 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 7 + 4748 317 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 8 + 4749 317 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 9 + 4750 317 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 10 + 4751 317 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 11 + 4752 317 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 12 + 4753 317 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 13 + 4754 317 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 14 + 4755 317 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 15 + 4756 318 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 16 + 4757 318 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 17 + 4758 318 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 18 + 4759 318 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 19 + 4760 318 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 20 + 4761 318 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 21 + 4762 318 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 22 + 4763 318 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 23 + 4764 318 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 24 + 4765 318 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 25 + 4766 318 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 26 + 4767 318 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 27 + 4768 318 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 28 + 4769 318 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 29 + 4770 318 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 30 + 4771 319 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 31 + 4772 319 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 32 + 4773 319 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 33 + 4774 319 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 34 + 4775 319 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 35 + 4776 319 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 36 + 4777 319 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 37 + 4778 319 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 38 + 4779 319 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 39 + 4780 319 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 40 + 4781 319 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 41 + 4782 319 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 42 + 4783 319 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 43 + 4784 319 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 44 + 4785 319 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 45 + 4786 320 1 Au 1 6 0 0 1 F s 6.557 -1 0 -2 46 + 4787 320 1 Au 2 6 0 0 2 F s 4.181 -1 0 -2 47 + 4788 320 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -2 48 + 4789 320 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -2 49 + 4790 320 1 Au 5 6 1 1 1 F px 6.893 -1 0 -2 50 + 4791 320 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -2 51 + 4792 320 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -2 52 + 4793 320 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -2 53 + 4794 320 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -2 54 + 4795 320 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -2 55 + 4796 320 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -2 56 + 4797 320 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -2 57 + 4798 320 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -2 58 + 4799 320 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -2 59 + 4800 320 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -2 60 + 4801 321 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 1 + 4802 321 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 2 + 4803 321 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 3 + 4804 321 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 4 + 4805 321 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 5 + 4806 321 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 6 + 4807 321 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 7 + 4808 321 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 8 + 4809 321 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 9 + 4810 321 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 10 + 4811 321 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 11 + 4812 321 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 12 + 4813 321 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 13 + 4814 321 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 14 + 4815 321 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 15 + 4816 322 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 16 + 4817 322 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 17 + 4818 322 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 18 + 4819 322 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 19 + 4820 322 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 20 + 4821 322 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 21 + 4822 322 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 22 + 4823 322 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 23 + 4824 322 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 24 + 4825 322 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 25 + 4826 322 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 26 + 4827 322 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 27 + 4828 322 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 28 + 4829 322 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 29 + 4830 322 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 30 + 4831 323 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 31 + 4832 323 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 32 + 4833 323 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 33 + 4834 323 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 34 + 4835 323 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 35 + 4836 323 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 36 + 4837 323 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 37 + 4838 323 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 38 + 4839 323 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 39 + 4840 323 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 40 + 4841 323 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 41 + 4842 323 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 42 + 4843 323 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 43 + 4844 323 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 44 + 4845 323 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 45 + 4846 324 1 Au 1 6 0 0 1 F s 6.557 0 1 -2 46 + 4847 324 1 Au 2 6 0 0 2 F s 4.181 0 1 -2 47 + 4848 324 1 Au 3 6 1 -1 1 F py 6.893 0 1 -2 48 + 4849 324 1 Au 4 6 1 0 1 F pz 6.893 0 1 -2 49 + 4850 324 1 Au 5 6 1 1 1 F px 6.893 0 1 -2 50 + 4851 324 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -2 51 + 4852 324 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -2 52 + 4853 324 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -2 53 + 4854 324 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -2 54 + 4855 324 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -2 55 + 4856 324 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -2 56 + 4857 324 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -2 57 + 4858 324 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -2 58 + 4859 324 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -2 59 + 4860 324 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -2 60 + 4861 325 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 1 + 4862 325 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 2 + 4863 325 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 3 + 4864 325 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 4 + 4865 325 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 5 + 4866 325 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 6 + 4867 325 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 7 + 4868 325 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 8 + 4869 325 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 9 + 4870 325 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 10 + 4871 325 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 11 + 4872 325 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 12 + 4873 325 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 13 + 4874 325 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 14 + 4875 325 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 15 + 4876 326 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 16 + 4877 326 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 17 + 4878 326 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 18 + 4879 326 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 19 + 4880 326 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 20 + 4881 326 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 21 + 4882 326 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 22 + 4883 326 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 23 + 4884 326 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 24 + 4885 326 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 25 + 4886 326 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 26 + 4887 326 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 27 + 4888 326 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 28 + 4889 326 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 29 + 4890 326 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 30 + 4891 327 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 31 + 4892 327 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 32 + 4893 327 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 33 + 4894 327 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 34 + 4895 327 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 35 + 4896 327 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 36 + 4897 327 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 37 + 4898 327 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 38 + 4899 327 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 39 + 4900 327 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 40 + 4901 327 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 41 + 4902 327 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 42 + 4903 327 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 43 + 4904 327 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 44 + 4905 327 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 45 + 4906 328 1 Au 1 6 0 0 1 F s 6.557 1 1 -2 46 + 4907 328 1 Au 2 6 0 0 2 F s 4.181 1 1 -2 47 + 4908 328 1 Au 3 6 1 -1 1 F py 6.893 1 1 -2 48 + 4909 328 1 Au 4 6 1 0 1 F pz 6.893 1 1 -2 49 + 4910 328 1 Au 5 6 1 1 1 F px 6.893 1 1 -2 50 + 4911 328 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -2 51 + 4912 328 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -2 52 + 4913 328 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -2 53 + 4914 328 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -2 54 + 4915 328 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -2 55 + 4916 328 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -2 56 + 4917 328 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -2 57 + 4918 328 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -2 58 + 4919 328 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -2 59 + 4920 328 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -2 60 + 4921 329 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 1 + 4922 329 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 2 + 4923 329 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 3 + 4924 329 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 4 + 4925 329 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 5 + 4926 329 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 6 + 4927 329 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 7 + 4928 329 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 8 + 4929 329 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 9 + 4930 329 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 10 + 4931 329 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 11 + 4932 329 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 12 + 4933 329 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 13 + 4934 329 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 14 + 4935 329 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 15 + 4936 330 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 16 + 4937 330 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 17 + 4938 330 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 18 + 4939 330 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 19 + 4940 330 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 20 + 4941 330 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 21 + 4942 330 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 22 + 4943 330 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 23 + 4944 330 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 24 + 4945 330 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 25 + 4946 330 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 26 + 4947 330 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 27 + 4948 330 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 28 + 4949 330 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 29 + 4950 330 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 30 + 4951 331 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 31 + 4952 331 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 32 + 4953 331 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 33 + 4954 331 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 34 + 4955 331 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 35 + 4956 331 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 36 + 4957 331 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 37 + 4958 331 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 38 + 4959 331 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 39 + 4960 331 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 40 + 4961 331 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 41 + 4962 331 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 42 + 4963 331 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 43 + 4964 331 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 44 + 4965 331 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 45 + 4966 332 1 Au 1 6 0 0 1 F s 6.557 2 1 -2 46 + 4967 332 1 Au 2 6 0 0 2 F s 4.181 2 1 -2 47 + 4968 332 1 Au 3 6 1 -1 1 F py 6.893 2 1 -2 48 + 4969 332 1 Au 4 6 1 0 1 F pz 6.893 2 1 -2 49 + 4970 332 1 Au 5 6 1 1 1 F px 6.893 2 1 -2 50 + 4971 332 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -2 51 + 4972 332 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -2 52 + 4973 332 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -2 53 + 4974 332 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -2 54 + 4975 332 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -2 55 + 4976 332 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -2 56 + 4977 332 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -2 57 + 4978 332 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -2 58 + 4979 332 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -2 59 + 4980 332 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -2 60 + 4981 333 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 1 + 4982 333 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 2 + 4983 333 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 3 + 4984 333 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 4 + 4985 333 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 5 + 4986 333 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 6 + 4987 333 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 7 + 4988 333 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 8 + 4989 333 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 9 + 4990 333 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 10 + 4991 333 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 11 + 4992 333 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 12 + 4993 333 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 13 + 4994 333 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 14 + 4995 333 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 15 + 4996 334 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 16 + 4997 334 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 17 + 4998 334 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 18 + 4999 334 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 19 + 5000 334 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 20 + 5001 334 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 21 + 5002 334 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 22 + 5003 334 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 23 + 5004 334 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 24 + 5005 334 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 25 + 5006 334 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 26 + 5007 334 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 27 + 5008 334 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 28 + 5009 334 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 29 + 5010 334 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 30 + 5011 335 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 31 + 5012 335 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 32 + 5013 335 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 33 + 5014 335 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 34 + 5015 335 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 35 + 5016 335 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 36 + 5017 335 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 37 + 5018 335 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 38 + 5019 335 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 39 + 5020 335 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 40 + 5021 335 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 41 + 5022 335 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 42 + 5023 335 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 43 + 5024 335 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 44 + 5025 335 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 45 + 5026 336 1 Au 1 6 0 0 1 F s 6.557 -2 1 -2 46 + 5027 336 1 Au 2 6 0 0 2 F s 4.181 -2 1 -2 47 + 5028 336 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -2 48 + 5029 336 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -2 49 + 5030 336 1 Au 5 6 1 1 1 F px 6.893 -2 1 -2 50 + 5031 336 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -2 51 + 5032 336 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -2 52 + 5033 336 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -2 53 + 5034 336 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -2 54 + 5035 336 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -2 55 + 5036 336 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -2 56 + 5037 336 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -2 57 + 5038 336 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -2 58 + 5039 336 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -2 59 + 5040 336 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -2 60 + 5041 337 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 1 + 5042 337 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 2 + 5043 337 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 3 + 5044 337 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 4 + 5045 337 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 5 + 5046 337 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 6 + 5047 337 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 7 + 5048 337 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 8 + 5049 337 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 9 + 5050 337 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 10 + 5051 337 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 11 + 5052 337 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 12 + 5053 337 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 13 + 5054 337 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 14 + 5055 337 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 15 + 5056 338 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 16 + 5057 338 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 17 + 5058 338 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 18 + 5059 338 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 19 + 5060 338 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 20 + 5061 338 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 21 + 5062 338 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 22 + 5063 338 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 23 + 5064 338 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 24 + 5065 338 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 25 + 5066 338 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 26 + 5067 338 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 27 + 5068 338 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 28 + 5069 338 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 29 + 5070 338 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 30 + 5071 339 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 31 + 5072 339 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 32 + 5073 339 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 33 + 5074 339 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 34 + 5075 339 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 35 + 5076 339 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 36 + 5077 339 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 37 + 5078 339 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 38 + 5079 339 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 39 + 5080 339 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 40 + 5081 339 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 41 + 5082 339 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 42 + 5083 339 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 43 + 5084 339 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 44 + 5085 339 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 45 + 5086 340 1 Au 1 6 0 0 1 F s 6.557 -1 1 -2 46 + 5087 340 1 Au 2 6 0 0 2 F s 4.181 -1 1 -2 47 + 5088 340 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -2 48 + 5089 340 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -2 49 + 5090 340 1 Au 5 6 1 1 1 F px 6.893 -1 1 -2 50 + 5091 340 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -2 51 + 5092 340 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -2 52 + 5093 340 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -2 53 + 5094 340 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -2 54 + 5095 340 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -2 55 + 5096 340 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -2 56 + 5097 340 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -2 57 + 5098 340 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -2 58 + 5099 340 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -2 59 + 5100 340 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -2 60 + 5101 341 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 1 + 5102 341 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 2 + 5103 341 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 3 + 5104 341 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 4 + 5105 341 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 5 + 5106 341 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 6 + 5107 341 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 7 + 5108 341 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 8 + 5109 341 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 9 + 5110 341 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 10 + 5111 341 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 11 + 5112 341 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 12 + 5113 341 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 13 + 5114 341 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 14 + 5115 341 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 15 + 5116 342 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 16 + 5117 342 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 17 + 5118 342 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 18 + 5119 342 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 19 + 5120 342 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 20 + 5121 342 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 21 + 5122 342 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 22 + 5123 342 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 23 + 5124 342 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 24 + 5125 342 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 25 + 5126 342 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 26 + 5127 342 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 27 + 5128 342 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 28 + 5129 342 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 29 + 5130 342 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 30 + 5131 343 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 31 + 5132 343 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 32 + 5133 343 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 33 + 5134 343 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 34 + 5135 343 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 35 + 5136 343 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 36 + 5137 343 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 37 + 5138 343 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 38 + 5139 343 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 39 + 5140 343 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 40 + 5141 343 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 41 + 5142 343 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 42 + 5143 343 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 43 + 5144 343 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 44 + 5145 343 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 45 + 5146 344 1 Au 1 6 0 0 1 F s 6.557 0 2 -2 46 + 5147 344 1 Au 2 6 0 0 2 F s 4.181 0 2 -2 47 + 5148 344 1 Au 3 6 1 -1 1 F py 6.893 0 2 -2 48 + 5149 344 1 Au 4 6 1 0 1 F pz 6.893 0 2 -2 49 + 5150 344 1 Au 5 6 1 1 1 F px 6.893 0 2 -2 50 + 5151 344 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -2 51 + 5152 344 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -2 52 + 5153 344 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -2 53 + 5154 344 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -2 54 + 5155 344 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -2 55 + 5156 344 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -2 56 + 5157 344 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -2 57 + 5158 344 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -2 58 + 5159 344 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -2 59 + 5160 344 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -2 60 + 5161 345 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 1 + 5162 345 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 2 + 5163 345 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 3 + 5164 345 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 4 + 5165 345 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 5 + 5166 345 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 6 + 5167 345 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 7 + 5168 345 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 8 + 5169 345 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 9 + 5170 345 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 10 + 5171 345 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 11 + 5172 345 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 12 + 5173 345 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 13 + 5174 345 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 14 + 5175 345 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 15 + 5176 346 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 16 + 5177 346 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 17 + 5178 346 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 18 + 5179 346 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 19 + 5180 346 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 20 + 5181 346 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 21 + 5182 346 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 22 + 5183 346 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 23 + 5184 346 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 24 + 5185 346 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 25 + 5186 346 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 26 + 5187 346 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 27 + 5188 346 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 28 + 5189 346 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 29 + 5190 346 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 30 + 5191 347 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 31 + 5192 347 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 32 + 5193 347 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 33 + 5194 347 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 34 + 5195 347 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 35 + 5196 347 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 36 + 5197 347 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 37 + 5198 347 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 38 + 5199 347 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 39 + 5200 347 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 40 + 5201 347 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 41 + 5202 347 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 42 + 5203 347 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 43 + 5204 347 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 44 + 5205 347 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 45 + 5206 348 1 Au 1 6 0 0 1 F s 6.557 1 2 -2 46 + 5207 348 1 Au 2 6 0 0 2 F s 4.181 1 2 -2 47 + 5208 348 1 Au 3 6 1 -1 1 F py 6.893 1 2 -2 48 + 5209 348 1 Au 4 6 1 0 1 F pz 6.893 1 2 -2 49 + 5210 348 1 Au 5 6 1 1 1 F px 6.893 1 2 -2 50 + 5211 348 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -2 51 + 5212 348 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -2 52 + 5213 348 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -2 53 + 5214 348 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -2 54 + 5215 348 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -2 55 + 5216 348 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -2 56 + 5217 348 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -2 57 + 5218 348 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -2 58 + 5219 348 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -2 59 + 5220 348 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -2 60 + 5221 349 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 1 + 5222 349 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 2 + 5223 349 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 3 + 5224 349 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 4 + 5225 349 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 5 + 5226 349 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 6 + 5227 349 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 7 + 5228 349 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 8 + 5229 349 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 9 + 5230 349 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 10 + 5231 349 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 11 + 5232 349 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 12 + 5233 349 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 13 + 5234 349 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 14 + 5235 349 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 15 + 5236 350 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 16 + 5237 350 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 17 + 5238 350 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 18 + 5239 350 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 19 + 5240 350 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 20 + 5241 350 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 21 + 5242 350 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 22 + 5243 350 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 23 + 5244 350 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 24 + 5245 350 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 25 + 5246 350 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 26 + 5247 350 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 27 + 5248 350 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 28 + 5249 350 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 29 + 5250 350 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 30 + 5251 351 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 31 + 5252 351 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 32 + 5253 351 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 33 + 5254 351 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 34 + 5255 351 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 35 + 5256 351 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 36 + 5257 351 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 37 + 5258 351 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 38 + 5259 351 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 39 + 5260 351 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 40 + 5261 351 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 41 + 5262 351 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 42 + 5263 351 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 43 + 5264 351 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 44 + 5265 351 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 45 + 5266 352 1 Au 1 6 0 0 1 F s 6.557 2 2 -2 46 + 5267 352 1 Au 2 6 0 0 2 F s 4.181 2 2 -2 47 + 5268 352 1 Au 3 6 1 -1 1 F py 6.893 2 2 -2 48 + 5269 352 1 Au 4 6 1 0 1 F pz 6.893 2 2 -2 49 + 5270 352 1 Au 5 6 1 1 1 F px 6.893 2 2 -2 50 + 5271 352 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -2 51 + 5272 352 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -2 52 + 5273 352 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -2 53 + 5274 352 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -2 54 + 5275 352 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -2 55 + 5276 352 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -2 56 + 5277 352 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -2 57 + 5278 352 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -2 58 + 5279 352 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -2 59 + 5280 352 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -2 60 + 5281 353 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 1 + 5282 353 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 2 + 5283 353 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 3 + 5284 353 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 4 + 5285 353 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 5 + 5286 353 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 6 + 5287 353 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 7 + 5288 353 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 8 + 5289 353 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 9 + 5290 353 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 10 + 5291 353 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 11 + 5292 353 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 12 + 5293 353 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 13 + 5294 353 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 14 + 5295 353 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 15 + 5296 354 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 16 + 5297 354 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 17 + 5298 354 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 18 + 5299 354 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 19 + 5300 354 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 20 + 5301 354 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 21 + 5302 354 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 22 + 5303 354 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 23 + 5304 354 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 24 + 5305 354 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 25 + 5306 354 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 26 + 5307 354 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 27 + 5308 354 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 28 + 5309 354 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 29 + 5310 354 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 30 + 5311 355 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 31 + 5312 355 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 32 + 5313 355 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 33 + 5314 355 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 34 + 5315 355 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 35 + 5316 355 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 36 + 5317 355 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 37 + 5318 355 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 38 + 5319 355 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 39 + 5320 355 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 40 + 5321 355 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 41 + 5322 355 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 42 + 5323 355 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 43 + 5324 355 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 44 + 5325 355 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 45 + 5326 356 1 Au 1 6 0 0 1 F s 6.557 -2 2 -2 46 + 5327 356 1 Au 2 6 0 0 2 F s 4.181 -2 2 -2 47 + 5328 356 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -2 48 + 5329 356 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -2 49 + 5330 356 1 Au 5 6 1 1 1 F px 6.893 -2 2 -2 50 + 5331 356 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -2 51 + 5332 356 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -2 52 + 5333 356 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -2 53 + 5334 356 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -2 54 + 5335 356 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -2 55 + 5336 356 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -2 56 + 5337 356 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -2 57 + 5338 356 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -2 58 + 5339 356 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -2 59 + 5340 356 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -2 60 + 5341 357 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 1 + 5342 357 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 2 + 5343 357 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 3 + 5344 357 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 4 + 5345 357 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 5 + 5346 357 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 6 + 5347 357 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 7 + 5348 357 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 8 + 5349 357 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 9 + 5350 357 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 10 + 5351 357 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 11 + 5352 357 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 12 + 5353 357 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 13 + 5354 357 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 14 + 5355 357 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 15 + 5356 358 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 16 + 5357 358 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 17 + 5358 358 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 18 + 5359 358 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 19 + 5360 358 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 20 + 5361 358 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 21 + 5362 358 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 22 + 5363 358 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 23 + 5364 358 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 24 + 5365 358 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 25 + 5366 358 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 26 + 5367 358 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 27 + 5368 358 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 28 + 5369 358 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 29 + 5370 358 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 30 + 5371 359 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 31 + 5372 359 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 32 + 5373 359 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 33 + 5374 359 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 34 + 5375 359 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 35 + 5376 359 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 36 + 5377 359 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 37 + 5378 359 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 38 + 5379 359 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 39 + 5380 359 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 40 + 5381 359 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 41 + 5382 359 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 42 + 5383 359 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 43 + 5384 359 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 44 + 5385 359 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 45 + 5386 360 1 Au 1 6 0 0 1 F s 6.557 -1 2 -2 46 + 5387 360 1 Au 2 6 0 0 2 F s 4.181 -1 2 -2 47 + 5388 360 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -2 48 + 5389 360 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -2 49 + 5390 360 1 Au 5 6 1 1 1 F px 6.893 -1 2 -2 50 + 5391 360 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -2 51 + 5392 360 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -2 52 + 5393 360 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -2 53 + 5394 360 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -2 54 + 5395 360 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -2 55 + 5396 360 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -2 56 + 5397 360 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -2 57 + 5398 360 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -2 58 + 5399 360 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -2 59 + 5400 360 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -2 60 + 5401 361 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 1 + 5402 361 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 2 + 5403 361 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 3 + 5404 361 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 4 + 5405 361 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 5 + 5406 361 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 6 + 5407 361 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 7 + 5408 361 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 8 + 5409 361 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 9 + 5410 361 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 10 + 5411 361 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 11 + 5412 361 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 12 + 5413 361 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 13 + 5414 361 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 14 + 5415 361 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 15 + 5416 362 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 16 + 5417 362 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 17 + 5418 362 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 18 + 5419 362 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 19 + 5420 362 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 20 + 5421 362 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 21 + 5422 362 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 22 + 5423 362 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 23 + 5424 362 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 24 + 5425 362 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 25 + 5426 362 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 26 + 5427 362 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 27 + 5428 362 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 28 + 5429 362 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 29 + 5430 362 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 30 + 5431 363 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 31 + 5432 363 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 32 + 5433 363 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 33 + 5434 363 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 34 + 5435 363 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 35 + 5436 363 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 36 + 5437 363 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 37 + 5438 363 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 38 + 5439 363 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 39 + 5440 363 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 40 + 5441 363 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 41 + 5442 363 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 42 + 5443 363 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 43 + 5444 363 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 44 + 5445 363 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 45 + 5446 364 1 Au 1 6 0 0 1 F s 6.557 0 -2 -2 46 + 5447 364 1 Au 2 6 0 0 2 F s 4.181 0 -2 -2 47 + 5448 364 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -2 48 + 5449 364 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -2 49 + 5450 364 1 Au 5 6 1 1 1 F px 6.893 0 -2 -2 50 + 5451 364 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -2 51 + 5452 364 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -2 52 + 5453 364 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -2 53 + 5454 364 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -2 54 + 5455 364 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -2 55 + 5456 364 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -2 56 + 5457 364 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -2 57 + 5458 364 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -2 58 + 5459 364 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -2 59 + 5460 364 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -2 60 + 5461 365 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 1 + 5462 365 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 2 + 5463 365 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 3 + 5464 365 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 4 + 5465 365 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 5 + 5466 365 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 6 + 5467 365 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 7 + 5468 365 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 8 + 5469 365 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 9 + 5470 365 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 10 + 5471 365 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 11 + 5472 365 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 12 + 5473 365 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 13 + 5474 365 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 14 + 5475 365 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 15 + 5476 366 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 16 + 5477 366 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 17 + 5478 366 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 18 + 5479 366 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 19 + 5480 366 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 20 + 5481 366 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 21 + 5482 366 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 22 + 5483 366 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 23 + 5484 366 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 24 + 5485 366 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 25 + 5486 366 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 26 + 5487 366 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 27 + 5488 366 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 28 + 5489 366 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 29 + 5490 366 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 30 + 5491 367 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 31 + 5492 367 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 32 + 5493 367 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 33 + 5494 367 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 34 + 5495 367 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 35 + 5496 367 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 36 + 5497 367 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 37 + 5498 367 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 38 + 5499 367 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 39 + 5500 367 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 40 + 5501 367 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 41 + 5502 367 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 42 + 5503 367 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 43 + 5504 367 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 44 + 5505 367 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 45 + 5506 368 1 Au 1 6 0 0 1 F s 6.557 1 -2 -2 46 + 5507 368 1 Au 2 6 0 0 2 F s 4.181 1 -2 -2 47 + 5508 368 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -2 48 + 5509 368 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -2 49 + 5510 368 1 Au 5 6 1 1 1 F px 6.893 1 -2 -2 50 + 5511 368 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -2 51 + 5512 368 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -2 52 + 5513 368 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -2 53 + 5514 368 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -2 54 + 5515 368 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -2 55 + 5516 368 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -2 56 + 5517 368 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -2 57 + 5518 368 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -2 58 + 5519 368 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -2 59 + 5520 368 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -2 60 + 5521 369 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 1 + 5522 369 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 2 + 5523 369 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 3 + 5524 369 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 4 + 5525 369 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 5 + 5526 369 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 6 + 5527 369 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 7 + 5528 369 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 8 + 5529 369 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 9 + 5530 369 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 10 + 5531 369 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 11 + 5532 369 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 12 + 5533 369 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 13 + 5534 369 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 14 + 5535 369 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 15 + 5536 370 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 16 + 5537 370 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 17 + 5538 370 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 18 + 5539 370 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 19 + 5540 370 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 20 + 5541 370 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 21 + 5542 370 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 22 + 5543 370 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 23 + 5544 370 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 24 + 5545 370 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 25 + 5546 370 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 26 + 5547 370 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 27 + 5548 370 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 28 + 5549 370 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 29 + 5550 370 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 30 + 5551 371 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 31 + 5552 371 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 32 + 5553 371 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 33 + 5554 371 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 34 + 5555 371 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 35 + 5556 371 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 36 + 5557 371 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 37 + 5558 371 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 38 + 5559 371 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 39 + 5560 371 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 40 + 5561 371 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 41 + 5562 371 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 42 + 5563 371 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 43 + 5564 371 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 44 + 5565 371 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 45 + 5566 372 1 Au 1 6 0 0 1 F s 6.557 2 -2 -2 46 + 5567 372 1 Au 2 6 0 0 2 F s 4.181 2 -2 -2 47 + 5568 372 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -2 48 + 5569 372 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -2 49 + 5570 372 1 Au 5 6 1 1 1 F px 6.893 2 -2 -2 50 + 5571 372 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -2 51 + 5572 372 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -2 52 + 5573 372 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -2 53 + 5574 372 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -2 54 + 5575 372 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -2 55 + 5576 372 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -2 56 + 5577 372 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -2 57 + 5578 372 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -2 58 + 5579 372 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -2 59 + 5580 372 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -2 60 + 5581 373 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 1 + 5582 373 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 2 + 5583 373 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 3 + 5584 373 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 4 + 5585 373 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 5 + 5586 373 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 6 + 5587 373 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 7 + 5588 373 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 8 + 5589 373 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 9 + 5590 373 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 10 + 5591 373 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 11 + 5592 373 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 12 + 5593 373 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 13 + 5594 373 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 14 + 5595 373 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 15 + 5596 374 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 16 + 5597 374 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 17 + 5598 374 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 18 + 5599 374 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 19 + 5600 374 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 20 + 5601 374 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 21 + 5602 374 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 22 + 5603 374 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 23 + 5604 374 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 24 + 5605 374 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 25 + 5606 374 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 26 + 5607 374 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 27 + 5608 374 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 28 + 5609 374 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 29 + 5610 374 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 30 + 5611 375 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 31 + 5612 375 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 32 + 5613 375 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 33 + 5614 375 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 34 + 5615 375 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 35 + 5616 375 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 36 + 5617 375 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 37 + 5618 375 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 38 + 5619 375 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 39 + 5620 375 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 40 + 5621 375 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 41 + 5622 375 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 42 + 5623 375 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 43 + 5624 375 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 44 + 5625 375 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 45 + 5626 376 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -2 46 + 5627 376 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -2 47 + 5628 376 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -2 48 + 5629 376 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -2 49 + 5630 376 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -2 50 + 5631 376 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -2 51 + 5632 376 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -2 52 + 5633 376 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -2 53 + 5634 376 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -2 54 + 5635 376 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -2 55 + 5636 376 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -2 56 + 5637 376 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -2 57 + 5638 376 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -2 58 + 5639 376 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -2 59 + 5640 376 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -2 60 + 5641 377 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 1 + 5642 377 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 2 + 5643 377 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 3 + 5644 377 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 4 + 5645 377 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 5 + 5646 377 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 6 + 5647 377 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 7 + 5648 377 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 8 + 5649 377 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 9 + 5650 377 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 10 + 5651 377 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 11 + 5652 377 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 12 + 5653 377 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 13 + 5654 377 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 14 + 5655 377 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 15 + 5656 378 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 16 + 5657 378 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 17 + 5658 378 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 18 + 5659 378 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 19 + 5660 378 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 20 + 5661 378 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 21 + 5662 378 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 22 + 5663 378 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 23 + 5664 378 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 24 + 5665 378 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 25 + 5666 378 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 26 + 5667 378 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 27 + 5668 378 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 28 + 5669 378 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 29 + 5670 378 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 30 + 5671 379 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 31 + 5672 379 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 32 + 5673 379 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 33 + 5674 379 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 34 + 5675 379 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 35 + 5676 379 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 36 + 5677 379 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 37 + 5678 379 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 38 + 5679 379 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 39 + 5680 379 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 40 + 5681 379 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 41 + 5682 379 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 42 + 5683 379 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 43 + 5684 379 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 44 + 5685 379 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 45 + 5686 380 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -2 46 + 5687 380 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -2 47 + 5688 380 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -2 48 + 5689 380 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -2 49 + 5690 380 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -2 50 + 5691 380 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -2 51 + 5692 380 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -2 52 + 5693 380 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -2 53 + 5694 380 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -2 54 + 5695 380 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -2 55 + 5696 380 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -2 56 + 5697 380 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -2 57 + 5698 380 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -2 58 + 5699 380 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -2 59 + 5700 380 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -2 60 + 5701 381 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 1 + 5702 381 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 2 + 5703 381 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 3 + 5704 381 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 4 + 5705 381 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 5 + 5706 381 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 6 + 5707 381 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 7 + 5708 381 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 8 + 5709 381 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 9 + 5710 381 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 10 + 5711 381 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 11 + 5712 381 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 12 + 5713 381 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 13 + 5714 381 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 14 + 5715 381 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 15 + 5716 382 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 16 + 5717 382 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 17 + 5718 382 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 18 + 5719 382 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 19 + 5720 382 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 20 + 5721 382 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 21 + 5722 382 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 22 + 5723 382 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 23 + 5724 382 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 24 + 5725 382 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 25 + 5726 382 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 26 + 5727 382 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 27 + 5728 382 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 28 + 5729 382 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 29 + 5730 382 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 30 + 5731 383 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 31 + 5732 383 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 32 + 5733 383 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 33 + 5734 383 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 34 + 5735 383 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 35 + 5736 383 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 36 + 5737 383 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 37 + 5738 383 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 38 + 5739 383 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 39 + 5740 383 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 40 + 5741 383 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 41 + 5742 383 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 42 + 5743 383 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 43 + 5744 383 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 44 + 5745 383 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 45 + 5746 384 1 Au 1 6 0 0 1 F s 6.557 0 -1 -2 46 + 5747 384 1 Au 2 6 0 0 2 F s 4.181 0 -1 -2 47 + 5748 384 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -2 48 + 5749 384 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -2 49 + 5750 384 1 Au 5 6 1 1 1 F px 6.893 0 -1 -2 50 + 5751 384 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -2 51 + 5752 384 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -2 52 + 5753 384 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -2 53 + 5754 384 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -2 54 + 5755 384 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -2 55 + 5756 384 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -2 56 + 5757 384 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -2 57 + 5758 384 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -2 58 + 5759 384 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -2 59 + 5760 384 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -2 60 + 5761 385 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 1 + 5762 385 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 2 + 5763 385 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 3 + 5764 385 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 4 + 5765 385 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 5 + 5766 385 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 6 + 5767 385 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 7 + 5768 385 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 8 + 5769 385 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 9 + 5770 385 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 10 + 5771 385 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 11 + 5772 385 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 12 + 5773 385 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 13 + 5774 385 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 14 + 5775 385 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 15 + 5776 386 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 16 + 5777 386 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 17 + 5778 386 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 18 + 5779 386 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 19 + 5780 386 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 20 + 5781 386 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 21 + 5782 386 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 22 + 5783 386 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 23 + 5784 386 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 24 + 5785 386 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 25 + 5786 386 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 26 + 5787 386 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 27 + 5788 386 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 28 + 5789 386 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 29 + 5790 386 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 30 + 5791 387 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 31 + 5792 387 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 32 + 5793 387 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 33 + 5794 387 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 34 + 5795 387 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 35 + 5796 387 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 36 + 5797 387 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 37 + 5798 387 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 38 + 5799 387 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 39 + 5800 387 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 40 + 5801 387 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 41 + 5802 387 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 42 + 5803 387 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 43 + 5804 387 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 44 + 5805 387 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 45 + 5806 388 1 Au 1 6 0 0 1 F s 6.557 1 -1 -2 46 + 5807 388 1 Au 2 6 0 0 2 F s 4.181 1 -1 -2 47 + 5808 388 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -2 48 + 5809 388 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -2 49 + 5810 388 1 Au 5 6 1 1 1 F px 6.893 1 -1 -2 50 + 5811 388 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -2 51 + 5812 388 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -2 52 + 5813 388 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -2 53 + 5814 388 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -2 54 + 5815 388 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -2 55 + 5816 388 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -2 56 + 5817 388 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -2 57 + 5818 388 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -2 58 + 5819 388 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -2 59 + 5820 388 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -2 60 + 5821 389 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 1 + 5822 389 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 2 + 5823 389 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 3 + 5824 389 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 4 + 5825 389 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 5 + 5826 389 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 6 + 5827 389 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 7 + 5828 389 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 8 + 5829 389 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 9 + 5830 389 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 10 + 5831 389 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 11 + 5832 389 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 12 + 5833 389 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 13 + 5834 389 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 14 + 5835 389 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 15 + 5836 390 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 16 + 5837 390 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 17 + 5838 390 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 18 + 5839 390 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 19 + 5840 390 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 20 + 5841 390 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 21 + 5842 390 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 22 + 5843 390 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 23 + 5844 390 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 24 + 5845 390 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 25 + 5846 390 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 26 + 5847 390 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 27 + 5848 390 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 28 + 5849 390 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 29 + 5850 390 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 30 + 5851 391 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 31 + 5852 391 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 32 + 5853 391 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 33 + 5854 391 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 34 + 5855 391 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 35 + 5856 391 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 36 + 5857 391 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 37 + 5858 391 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 38 + 5859 391 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 39 + 5860 391 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 40 + 5861 391 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 41 + 5862 391 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 42 + 5863 391 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 43 + 5864 391 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 44 + 5865 391 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 45 + 5866 392 1 Au 1 6 0 0 1 F s 6.557 2 -1 -2 46 + 5867 392 1 Au 2 6 0 0 2 F s 4.181 2 -1 -2 47 + 5868 392 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -2 48 + 5869 392 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -2 49 + 5870 392 1 Au 5 6 1 1 1 F px 6.893 2 -1 -2 50 + 5871 392 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -2 51 + 5872 392 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -2 52 + 5873 392 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -2 53 + 5874 392 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -2 54 + 5875 392 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -2 55 + 5876 392 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -2 56 + 5877 392 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -2 57 + 5878 392 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -2 58 + 5879 392 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -2 59 + 5880 392 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -2 60 + 5881 393 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 1 + 5882 393 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 2 + 5883 393 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 3 + 5884 393 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 4 + 5885 393 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 5 + 5886 393 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 6 + 5887 393 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 7 + 5888 393 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 8 + 5889 393 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 9 + 5890 393 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 10 + 5891 393 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 11 + 5892 393 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 12 + 5893 393 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 13 + 5894 393 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 14 + 5895 393 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 15 + 5896 394 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 16 + 5897 394 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 17 + 5898 394 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 18 + 5899 394 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 19 + 5900 394 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 20 + 5901 394 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 21 + 5902 394 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 22 + 5903 394 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 23 + 5904 394 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 24 + 5905 394 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 25 + 5906 394 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 26 + 5907 394 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 27 + 5908 394 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 28 + 5909 394 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 29 + 5910 394 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 30 + 5911 395 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 31 + 5912 395 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 32 + 5913 395 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 33 + 5914 395 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 34 + 5915 395 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 35 + 5916 395 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 36 + 5917 395 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 37 + 5918 395 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 38 + 5919 395 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 39 + 5920 395 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 40 + 5921 395 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 41 + 5922 395 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 42 + 5923 395 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 43 + 5924 395 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 44 + 5925 395 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 45 + 5926 396 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -2 46 + 5927 396 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -2 47 + 5928 396 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -2 48 + 5929 396 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -2 49 + 5930 396 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -2 50 + 5931 396 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -2 51 + 5932 396 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -2 52 + 5933 396 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -2 53 + 5934 396 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -2 54 + 5935 396 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -2 55 + 5936 396 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -2 56 + 5937 396 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -2 57 + 5938 396 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -2 58 + 5939 396 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -2 59 + 5940 396 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -2 60 + 5941 397 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 1 + 5942 397 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 2 + 5943 397 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 3 + 5944 397 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 4 + 5945 397 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 5 + 5946 397 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 6 + 5947 397 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 7 + 5948 397 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 8 + 5949 397 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 9 + 5950 397 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 10 + 5951 397 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 11 + 5952 397 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 12 + 5953 397 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 13 + 5954 397 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 14 + 5955 397 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 15 + 5956 398 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 16 + 5957 398 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 17 + 5958 398 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 18 + 5959 398 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 19 + 5960 398 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 20 + 5961 398 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 21 + 5962 398 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 22 + 5963 398 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 23 + 5964 398 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 24 + 5965 398 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 25 + 5966 398 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 26 + 5967 398 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 27 + 5968 398 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 28 + 5969 398 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 29 + 5970 398 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 30 + 5971 399 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 31 + 5972 399 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 32 + 5973 399 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 33 + 5974 399 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 34 + 5975 399 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 35 + 5976 399 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 36 + 5977 399 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 37 + 5978 399 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 38 + 5979 399 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 39 + 5980 399 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 40 + 5981 399 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 41 + 5982 399 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 42 + 5983 399 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 43 + 5984 399 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 44 + 5985 399 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 45 + 5986 400 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -2 46 + 5987 400 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -2 47 + 5988 400 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -2 48 + 5989 400 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -2 49 + 5990 400 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -2 50 + 5991 400 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -2 51 + 5992 400 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -2 52 + 5993 400 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -2 53 + 5994 400 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -2 54 + 5995 400 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -2 55 + 5996 400 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -2 56 + 5997 400 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -2 57 + 5998 400 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -2 58 + 5999 400 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -2 59 + 6000 400 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -2 60 + 6001 401 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 1 + 6002 401 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 2 + 6003 401 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 3 + 6004 401 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 4 + 6005 401 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 5 + 6006 401 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 6 + 6007 401 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 7 + 6008 401 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 8 + 6009 401 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 9 + 6010 401 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 10 + 6011 401 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 11 + 6012 401 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 12 + 6013 401 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 13 + 6014 401 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 14 + 6015 401 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 15 + 6016 402 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 16 + 6017 402 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 17 + 6018 402 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 18 + 6019 402 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 19 + 6020 402 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 20 + 6021 402 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 21 + 6022 402 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 22 + 6023 402 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 23 + 6024 402 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 24 + 6025 402 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 25 + 6026 402 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 26 + 6027 402 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 27 + 6028 402 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 28 + 6029 402 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 29 + 6030 402 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 30 + 6031 403 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 31 + 6032 403 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 32 + 6033 403 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 33 + 6034 403 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 34 + 6035 403 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 35 + 6036 403 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 36 + 6037 403 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 37 + 6038 403 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 38 + 6039 403 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 39 + 6040 403 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 40 + 6041 403 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 41 + 6042 403 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 42 + 6043 403 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 43 + 6044 403 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 44 + 6045 403 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 45 + 6046 404 1 Au 1 6 0 0 1 F s 6.557 0 0 -1 46 + 6047 404 1 Au 2 6 0 0 2 F s 4.181 0 0 -1 47 + 6048 404 1 Au 3 6 1 -1 1 F py 6.893 0 0 -1 48 + 6049 404 1 Au 4 6 1 0 1 F pz 6.893 0 0 -1 49 + 6050 404 1 Au 5 6 1 1 1 F px 6.893 0 0 -1 50 + 6051 404 1 Au 6 5 2 -2 1 F dxy 6.237 0 0 -1 51 + 6052 404 1 Au 7 5 2 -1 1 F dyz 6.237 0 0 -1 52 + 6053 404 1 Au 8 5 2 0 1 F dz2 6.237 0 0 -1 53 + 6054 404 1 Au 9 5 2 1 1 F dxz 6.237 0 0 -1 54 + 6055 404 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 0 -1 55 + 6056 404 1 Au 11 5 2 -2 2 F dxy 2.353 0 0 -1 56 + 6057 404 1 Au 12 5 2 -1 2 F dyz 2.353 0 0 -1 57 + 6058 404 1 Au 13 5 2 0 2 F dz2 2.353 0 0 -1 58 + 6059 404 1 Au 14 5 2 1 2 F dxz 2.353 0 0 -1 59 + 6060 404 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 0 -1 60 + 6061 405 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 1 + 6062 405 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 2 + 6063 405 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 3 + 6064 405 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 4 + 6065 405 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 5 + 6066 405 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 6 + 6067 405 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 7 + 6068 405 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 8 + 6069 405 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 9 + 6070 405 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 10 + 6071 405 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 11 + 6072 405 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 12 + 6073 405 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 13 + 6074 405 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 14 + 6075 405 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 15 + 6076 406 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 16 + 6077 406 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 17 + 6078 406 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 18 + 6079 406 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 19 + 6080 406 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 20 + 6081 406 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 21 + 6082 406 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 22 + 6083 406 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 23 + 6084 406 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 24 + 6085 406 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 25 + 6086 406 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 26 + 6087 406 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 27 + 6088 406 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 28 + 6089 406 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 29 + 6090 406 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 30 + 6091 407 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 31 + 6092 407 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 32 + 6093 407 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 33 + 6094 407 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 34 + 6095 407 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 35 + 6096 407 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 36 + 6097 407 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 37 + 6098 407 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 38 + 6099 407 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 39 + 6100 407 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 40 + 6101 407 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 41 + 6102 407 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 42 + 6103 407 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 43 + 6104 407 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 44 + 6105 407 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 45 + 6106 408 1 Au 1 6 0 0 1 F s 6.557 1 0 -1 46 + 6107 408 1 Au 2 6 0 0 2 F s 4.181 1 0 -1 47 + 6108 408 1 Au 3 6 1 -1 1 F py 6.893 1 0 -1 48 + 6109 408 1 Au 4 6 1 0 1 F pz 6.893 1 0 -1 49 + 6110 408 1 Au 5 6 1 1 1 F px 6.893 1 0 -1 50 + 6111 408 1 Au 6 5 2 -2 1 F dxy 6.237 1 0 -1 51 + 6112 408 1 Au 7 5 2 -1 1 F dyz 6.237 1 0 -1 52 + 6113 408 1 Au 8 5 2 0 1 F dz2 6.237 1 0 -1 53 + 6114 408 1 Au 9 5 2 1 1 F dxz 6.237 1 0 -1 54 + 6115 408 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 0 -1 55 + 6116 408 1 Au 11 5 2 -2 2 F dxy 2.353 1 0 -1 56 + 6117 408 1 Au 12 5 2 -1 2 F dyz 2.353 1 0 -1 57 + 6118 408 1 Au 13 5 2 0 2 F dz2 2.353 1 0 -1 58 + 6119 408 1 Au 14 5 2 1 2 F dxz 2.353 1 0 -1 59 + 6120 408 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 0 -1 60 + 6121 409 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 1 + 6122 409 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 2 + 6123 409 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 3 + 6124 409 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 4 + 6125 409 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 5 + 6126 409 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 6 + 6127 409 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 7 + 6128 409 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 8 + 6129 409 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 9 + 6130 409 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 10 + 6131 409 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 11 + 6132 409 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 12 + 6133 409 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 13 + 6134 409 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 14 + 6135 409 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 15 + 6136 410 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 16 + 6137 410 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 17 + 6138 410 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 18 + 6139 410 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 19 + 6140 410 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 20 + 6141 410 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 21 + 6142 410 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 22 + 6143 410 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 23 + 6144 410 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 24 + 6145 410 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 25 + 6146 410 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 26 + 6147 410 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 27 + 6148 410 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 28 + 6149 410 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 29 + 6150 410 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 30 + 6151 411 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 31 + 6152 411 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 32 + 6153 411 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 33 + 6154 411 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 34 + 6155 411 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 35 + 6156 411 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 36 + 6157 411 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 37 + 6158 411 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 38 + 6159 411 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 39 + 6160 411 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 40 + 6161 411 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 41 + 6162 411 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 42 + 6163 411 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 43 + 6164 411 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 44 + 6165 411 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 45 + 6166 412 1 Au 1 6 0 0 1 F s 6.557 2 0 -1 46 + 6167 412 1 Au 2 6 0 0 2 F s 4.181 2 0 -1 47 + 6168 412 1 Au 3 6 1 -1 1 F py 6.893 2 0 -1 48 + 6169 412 1 Au 4 6 1 0 1 F pz 6.893 2 0 -1 49 + 6170 412 1 Au 5 6 1 1 1 F px 6.893 2 0 -1 50 + 6171 412 1 Au 6 5 2 -2 1 F dxy 6.237 2 0 -1 51 + 6172 412 1 Au 7 5 2 -1 1 F dyz 6.237 2 0 -1 52 + 6173 412 1 Au 8 5 2 0 1 F dz2 6.237 2 0 -1 53 + 6174 412 1 Au 9 5 2 1 1 F dxz 6.237 2 0 -1 54 + 6175 412 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 0 -1 55 + 6176 412 1 Au 11 5 2 -2 2 F dxy 2.353 2 0 -1 56 + 6177 412 1 Au 12 5 2 -1 2 F dyz 2.353 2 0 -1 57 + 6178 412 1 Au 13 5 2 0 2 F dz2 2.353 2 0 -1 58 + 6179 412 1 Au 14 5 2 1 2 F dxz 2.353 2 0 -1 59 + 6180 412 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 0 -1 60 + 6181 413 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 1 + 6182 413 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 2 + 6183 413 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 3 + 6184 413 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 4 + 6185 413 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 5 + 6186 413 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 6 + 6187 413 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 7 + 6188 413 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 8 + 6189 413 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 9 + 6190 413 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 10 + 6191 413 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 11 + 6192 413 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 12 + 6193 413 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 13 + 6194 413 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 14 + 6195 413 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 15 + 6196 414 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 16 + 6197 414 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 17 + 6198 414 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 18 + 6199 414 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 19 + 6200 414 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 20 + 6201 414 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 21 + 6202 414 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 22 + 6203 414 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 23 + 6204 414 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 24 + 6205 414 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 25 + 6206 414 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 26 + 6207 414 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 27 + 6208 414 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 28 + 6209 414 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 29 + 6210 414 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 30 + 6211 415 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 31 + 6212 415 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 32 + 6213 415 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 33 + 6214 415 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 34 + 6215 415 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 35 + 6216 415 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 36 + 6217 415 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 37 + 6218 415 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 38 + 6219 415 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 39 + 6220 415 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 40 + 6221 415 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 41 + 6222 415 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 42 + 6223 415 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 43 + 6224 415 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 44 + 6225 415 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 45 + 6226 416 1 Au 1 6 0 0 1 F s 6.557 -2 0 -1 46 + 6227 416 1 Au 2 6 0 0 2 F s 4.181 -2 0 -1 47 + 6228 416 1 Au 3 6 1 -1 1 F py 6.893 -2 0 -1 48 + 6229 416 1 Au 4 6 1 0 1 F pz 6.893 -2 0 -1 49 + 6230 416 1 Au 5 6 1 1 1 F px 6.893 -2 0 -1 50 + 6231 416 1 Au 6 5 2 -2 1 F dxy 6.237 -2 0 -1 51 + 6232 416 1 Au 7 5 2 -1 1 F dyz 6.237 -2 0 -1 52 + 6233 416 1 Au 8 5 2 0 1 F dz2 6.237 -2 0 -1 53 + 6234 416 1 Au 9 5 2 1 1 F dxz 6.237 -2 0 -1 54 + 6235 416 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 0 -1 55 + 6236 416 1 Au 11 5 2 -2 2 F dxy 2.353 -2 0 -1 56 + 6237 416 1 Au 12 5 2 -1 2 F dyz 2.353 -2 0 -1 57 + 6238 416 1 Au 13 5 2 0 2 F dz2 2.353 -2 0 -1 58 + 6239 416 1 Au 14 5 2 1 2 F dxz 2.353 -2 0 -1 59 + 6240 416 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 0 -1 60 + 6241 417 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 1 + 6242 417 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 2 + 6243 417 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 3 + 6244 417 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 4 + 6245 417 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 5 + 6246 417 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 6 + 6247 417 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 7 + 6248 417 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 8 + 6249 417 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 9 + 6250 417 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 10 + 6251 417 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 11 + 6252 417 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 12 + 6253 417 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 13 + 6254 417 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 14 + 6255 417 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 15 + 6256 418 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 16 + 6257 418 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 17 + 6258 418 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 18 + 6259 418 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 19 + 6260 418 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 20 + 6261 418 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 21 + 6262 418 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 22 + 6263 418 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 23 + 6264 418 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 24 + 6265 418 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 25 + 6266 418 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 26 + 6267 418 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 27 + 6268 418 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 28 + 6269 418 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 29 + 6270 418 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 30 + 6271 419 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 31 + 6272 419 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 32 + 6273 419 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 33 + 6274 419 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 34 + 6275 419 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 35 + 6276 419 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 36 + 6277 419 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 37 + 6278 419 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 38 + 6279 419 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 39 + 6280 419 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 40 + 6281 419 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 41 + 6282 419 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 42 + 6283 419 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 43 + 6284 419 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 44 + 6285 419 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 45 + 6286 420 1 Au 1 6 0 0 1 F s 6.557 -1 0 -1 46 + 6287 420 1 Au 2 6 0 0 2 F s 4.181 -1 0 -1 47 + 6288 420 1 Au 3 6 1 -1 1 F py 6.893 -1 0 -1 48 + 6289 420 1 Au 4 6 1 0 1 F pz 6.893 -1 0 -1 49 + 6290 420 1 Au 5 6 1 1 1 F px 6.893 -1 0 -1 50 + 6291 420 1 Au 6 5 2 -2 1 F dxy 6.237 -1 0 -1 51 + 6292 420 1 Au 7 5 2 -1 1 F dyz 6.237 -1 0 -1 52 + 6293 420 1 Au 8 5 2 0 1 F dz2 6.237 -1 0 -1 53 + 6294 420 1 Au 9 5 2 1 1 F dxz 6.237 -1 0 -1 54 + 6295 420 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 0 -1 55 + 6296 420 1 Au 11 5 2 -2 2 F dxy 2.353 -1 0 -1 56 + 6297 420 1 Au 12 5 2 -1 2 F dyz 2.353 -1 0 -1 57 + 6298 420 1 Au 13 5 2 0 2 F dz2 2.353 -1 0 -1 58 + 6299 420 1 Au 14 5 2 1 2 F dxz 2.353 -1 0 -1 59 + 6300 420 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 0 -1 60 + 6301 421 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 1 + 6302 421 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 2 + 6303 421 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 3 + 6304 421 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 4 + 6305 421 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 5 + 6306 421 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 6 + 6307 421 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 7 + 6308 421 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 8 + 6309 421 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 9 + 6310 421 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 10 + 6311 421 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 11 + 6312 421 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 12 + 6313 421 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 13 + 6314 421 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 14 + 6315 421 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 15 + 6316 422 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 16 + 6317 422 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 17 + 6318 422 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 18 + 6319 422 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 19 + 6320 422 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 20 + 6321 422 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 21 + 6322 422 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 22 + 6323 422 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 23 + 6324 422 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 24 + 6325 422 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 25 + 6326 422 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 26 + 6327 422 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 27 + 6328 422 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 28 + 6329 422 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 29 + 6330 422 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 30 + 6331 423 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 31 + 6332 423 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 32 + 6333 423 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 33 + 6334 423 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 34 + 6335 423 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 35 + 6336 423 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 36 + 6337 423 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 37 + 6338 423 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 38 + 6339 423 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 39 + 6340 423 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 40 + 6341 423 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 41 + 6342 423 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 42 + 6343 423 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 43 + 6344 423 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 44 + 6345 423 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 45 + 6346 424 1 Au 1 6 0 0 1 F s 6.557 0 1 -1 46 + 6347 424 1 Au 2 6 0 0 2 F s 4.181 0 1 -1 47 + 6348 424 1 Au 3 6 1 -1 1 F py 6.893 0 1 -1 48 + 6349 424 1 Au 4 6 1 0 1 F pz 6.893 0 1 -1 49 + 6350 424 1 Au 5 6 1 1 1 F px 6.893 0 1 -1 50 + 6351 424 1 Au 6 5 2 -2 1 F dxy 6.237 0 1 -1 51 + 6352 424 1 Au 7 5 2 -1 1 F dyz 6.237 0 1 -1 52 + 6353 424 1 Au 8 5 2 0 1 F dz2 6.237 0 1 -1 53 + 6354 424 1 Au 9 5 2 1 1 F dxz 6.237 0 1 -1 54 + 6355 424 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 1 -1 55 + 6356 424 1 Au 11 5 2 -2 2 F dxy 2.353 0 1 -1 56 + 6357 424 1 Au 12 5 2 -1 2 F dyz 2.353 0 1 -1 57 + 6358 424 1 Au 13 5 2 0 2 F dz2 2.353 0 1 -1 58 + 6359 424 1 Au 14 5 2 1 2 F dxz 2.353 0 1 -1 59 + 6360 424 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 1 -1 60 + 6361 425 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 1 + 6362 425 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 2 + 6363 425 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 3 + 6364 425 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 4 + 6365 425 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 5 + 6366 425 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 6 + 6367 425 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 7 + 6368 425 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 8 + 6369 425 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 9 + 6370 425 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 10 + 6371 425 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 11 + 6372 425 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 12 + 6373 425 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 13 + 6374 425 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 14 + 6375 425 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 15 + 6376 426 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 16 + 6377 426 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 17 + 6378 426 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 18 + 6379 426 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 19 + 6380 426 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 20 + 6381 426 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 21 + 6382 426 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 22 + 6383 426 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 23 + 6384 426 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 24 + 6385 426 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 25 + 6386 426 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 26 + 6387 426 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 27 + 6388 426 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 28 + 6389 426 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 29 + 6390 426 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 30 + 6391 427 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 31 + 6392 427 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 32 + 6393 427 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 33 + 6394 427 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 34 + 6395 427 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 35 + 6396 427 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 36 + 6397 427 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 37 + 6398 427 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 38 + 6399 427 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 39 + 6400 427 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 40 + 6401 427 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 41 + 6402 427 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 42 + 6403 427 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 43 + 6404 427 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 44 + 6405 427 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 45 + 6406 428 1 Au 1 6 0 0 1 F s 6.557 1 1 -1 46 + 6407 428 1 Au 2 6 0 0 2 F s 4.181 1 1 -1 47 + 6408 428 1 Au 3 6 1 -1 1 F py 6.893 1 1 -1 48 + 6409 428 1 Au 4 6 1 0 1 F pz 6.893 1 1 -1 49 + 6410 428 1 Au 5 6 1 1 1 F px 6.893 1 1 -1 50 + 6411 428 1 Au 6 5 2 -2 1 F dxy 6.237 1 1 -1 51 + 6412 428 1 Au 7 5 2 -1 1 F dyz 6.237 1 1 -1 52 + 6413 428 1 Au 8 5 2 0 1 F dz2 6.237 1 1 -1 53 + 6414 428 1 Au 9 5 2 1 1 F dxz 6.237 1 1 -1 54 + 6415 428 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 1 -1 55 + 6416 428 1 Au 11 5 2 -2 2 F dxy 2.353 1 1 -1 56 + 6417 428 1 Au 12 5 2 -1 2 F dyz 2.353 1 1 -1 57 + 6418 428 1 Au 13 5 2 0 2 F dz2 2.353 1 1 -1 58 + 6419 428 1 Au 14 5 2 1 2 F dxz 2.353 1 1 -1 59 + 6420 428 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 1 -1 60 + 6421 429 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 1 + 6422 429 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 2 + 6423 429 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 3 + 6424 429 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 4 + 6425 429 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 5 + 6426 429 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 6 + 6427 429 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 7 + 6428 429 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 8 + 6429 429 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 9 + 6430 429 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 10 + 6431 429 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 11 + 6432 429 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 12 + 6433 429 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 13 + 6434 429 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 14 + 6435 429 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 15 + 6436 430 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 16 + 6437 430 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 17 + 6438 430 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 18 + 6439 430 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 19 + 6440 430 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 20 + 6441 430 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 21 + 6442 430 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 22 + 6443 430 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 23 + 6444 430 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 24 + 6445 430 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 25 + 6446 430 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 26 + 6447 430 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 27 + 6448 430 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 28 + 6449 430 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 29 + 6450 430 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 30 + 6451 431 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 31 + 6452 431 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 32 + 6453 431 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 33 + 6454 431 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 34 + 6455 431 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 35 + 6456 431 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 36 + 6457 431 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 37 + 6458 431 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 38 + 6459 431 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 39 + 6460 431 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 40 + 6461 431 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 41 + 6462 431 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 42 + 6463 431 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 43 + 6464 431 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 44 + 6465 431 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 45 + 6466 432 1 Au 1 6 0 0 1 F s 6.557 2 1 -1 46 + 6467 432 1 Au 2 6 0 0 2 F s 4.181 2 1 -1 47 + 6468 432 1 Au 3 6 1 -1 1 F py 6.893 2 1 -1 48 + 6469 432 1 Au 4 6 1 0 1 F pz 6.893 2 1 -1 49 + 6470 432 1 Au 5 6 1 1 1 F px 6.893 2 1 -1 50 + 6471 432 1 Au 6 5 2 -2 1 F dxy 6.237 2 1 -1 51 + 6472 432 1 Au 7 5 2 -1 1 F dyz 6.237 2 1 -1 52 + 6473 432 1 Au 8 5 2 0 1 F dz2 6.237 2 1 -1 53 + 6474 432 1 Au 9 5 2 1 1 F dxz 6.237 2 1 -1 54 + 6475 432 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 1 -1 55 + 6476 432 1 Au 11 5 2 -2 2 F dxy 2.353 2 1 -1 56 + 6477 432 1 Au 12 5 2 -1 2 F dyz 2.353 2 1 -1 57 + 6478 432 1 Au 13 5 2 0 2 F dz2 2.353 2 1 -1 58 + 6479 432 1 Au 14 5 2 1 2 F dxz 2.353 2 1 -1 59 + 6480 432 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 1 -1 60 + 6481 433 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 1 + 6482 433 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 2 + 6483 433 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 3 + 6484 433 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 4 + 6485 433 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 5 + 6486 433 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 6 + 6487 433 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 7 + 6488 433 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 8 + 6489 433 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 9 + 6490 433 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 10 + 6491 433 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 11 + 6492 433 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 12 + 6493 433 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 13 + 6494 433 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 14 + 6495 433 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 15 + 6496 434 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 16 + 6497 434 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 17 + 6498 434 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 18 + 6499 434 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 19 + 6500 434 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 20 + 6501 434 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 21 + 6502 434 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 22 + 6503 434 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 23 + 6504 434 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 24 + 6505 434 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 25 + 6506 434 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 26 + 6507 434 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 27 + 6508 434 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 28 + 6509 434 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 29 + 6510 434 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 30 + 6511 435 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 31 + 6512 435 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 32 + 6513 435 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 33 + 6514 435 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 34 + 6515 435 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 35 + 6516 435 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 36 + 6517 435 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 37 + 6518 435 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 38 + 6519 435 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 39 + 6520 435 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 40 + 6521 435 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 41 + 6522 435 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 42 + 6523 435 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 43 + 6524 435 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 44 + 6525 435 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 45 + 6526 436 1 Au 1 6 0 0 1 F s 6.557 -2 1 -1 46 + 6527 436 1 Au 2 6 0 0 2 F s 4.181 -2 1 -1 47 + 6528 436 1 Au 3 6 1 -1 1 F py 6.893 -2 1 -1 48 + 6529 436 1 Au 4 6 1 0 1 F pz 6.893 -2 1 -1 49 + 6530 436 1 Au 5 6 1 1 1 F px 6.893 -2 1 -1 50 + 6531 436 1 Au 6 5 2 -2 1 F dxy 6.237 -2 1 -1 51 + 6532 436 1 Au 7 5 2 -1 1 F dyz 6.237 -2 1 -1 52 + 6533 436 1 Au 8 5 2 0 1 F dz2 6.237 -2 1 -1 53 + 6534 436 1 Au 9 5 2 1 1 F dxz 6.237 -2 1 -1 54 + 6535 436 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 1 -1 55 + 6536 436 1 Au 11 5 2 -2 2 F dxy 2.353 -2 1 -1 56 + 6537 436 1 Au 12 5 2 -1 2 F dyz 2.353 -2 1 -1 57 + 6538 436 1 Au 13 5 2 0 2 F dz2 2.353 -2 1 -1 58 + 6539 436 1 Au 14 5 2 1 2 F dxz 2.353 -2 1 -1 59 + 6540 436 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 1 -1 60 + 6541 437 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 1 + 6542 437 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 2 + 6543 437 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 3 + 6544 437 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 4 + 6545 437 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 5 + 6546 437 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 6 + 6547 437 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 7 + 6548 437 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 8 + 6549 437 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 9 + 6550 437 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 10 + 6551 437 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 11 + 6552 437 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 12 + 6553 437 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 13 + 6554 437 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 14 + 6555 437 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 15 + 6556 438 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 16 + 6557 438 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 17 + 6558 438 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 18 + 6559 438 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 19 + 6560 438 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 20 + 6561 438 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 21 + 6562 438 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 22 + 6563 438 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 23 + 6564 438 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 24 + 6565 438 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 25 + 6566 438 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 26 + 6567 438 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 27 + 6568 438 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 28 + 6569 438 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 29 + 6570 438 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 30 + 6571 439 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 31 + 6572 439 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 32 + 6573 439 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 33 + 6574 439 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 34 + 6575 439 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 35 + 6576 439 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 36 + 6577 439 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 37 + 6578 439 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 38 + 6579 439 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 39 + 6580 439 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 40 + 6581 439 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 41 + 6582 439 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 42 + 6583 439 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 43 + 6584 439 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 44 + 6585 439 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 45 + 6586 440 1 Au 1 6 0 0 1 F s 6.557 -1 1 -1 46 + 6587 440 1 Au 2 6 0 0 2 F s 4.181 -1 1 -1 47 + 6588 440 1 Au 3 6 1 -1 1 F py 6.893 -1 1 -1 48 + 6589 440 1 Au 4 6 1 0 1 F pz 6.893 -1 1 -1 49 + 6590 440 1 Au 5 6 1 1 1 F px 6.893 -1 1 -1 50 + 6591 440 1 Au 6 5 2 -2 1 F dxy 6.237 -1 1 -1 51 + 6592 440 1 Au 7 5 2 -1 1 F dyz 6.237 -1 1 -1 52 + 6593 440 1 Au 8 5 2 0 1 F dz2 6.237 -1 1 -1 53 + 6594 440 1 Au 9 5 2 1 1 F dxz 6.237 -1 1 -1 54 + 6595 440 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 1 -1 55 + 6596 440 1 Au 11 5 2 -2 2 F dxy 2.353 -1 1 -1 56 + 6597 440 1 Au 12 5 2 -1 2 F dyz 2.353 -1 1 -1 57 + 6598 440 1 Au 13 5 2 0 2 F dz2 2.353 -1 1 -1 58 + 6599 440 1 Au 14 5 2 1 2 F dxz 2.353 -1 1 -1 59 + 6600 440 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 1 -1 60 + 6601 441 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 1 + 6602 441 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 2 + 6603 441 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 3 + 6604 441 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 4 + 6605 441 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 5 + 6606 441 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 6 + 6607 441 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 7 + 6608 441 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 8 + 6609 441 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 9 + 6610 441 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 10 + 6611 441 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 11 + 6612 441 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 12 + 6613 441 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 13 + 6614 441 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 14 + 6615 441 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 15 + 6616 442 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 16 + 6617 442 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 17 + 6618 442 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 18 + 6619 442 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 19 + 6620 442 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 20 + 6621 442 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 21 + 6622 442 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 22 + 6623 442 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 23 + 6624 442 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 24 + 6625 442 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 25 + 6626 442 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 26 + 6627 442 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 27 + 6628 442 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 28 + 6629 442 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 29 + 6630 442 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 30 + 6631 443 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 31 + 6632 443 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 32 + 6633 443 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 33 + 6634 443 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 34 + 6635 443 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 35 + 6636 443 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 36 + 6637 443 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 37 + 6638 443 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 38 + 6639 443 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 39 + 6640 443 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 40 + 6641 443 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 41 + 6642 443 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 42 + 6643 443 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 43 + 6644 443 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 44 + 6645 443 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 45 + 6646 444 1 Au 1 6 0 0 1 F s 6.557 0 2 -1 46 + 6647 444 1 Au 2 6 0 0 2 F s 4.181 0 2 -1 47 + 6648 444 1 Au 3 6 1 -1 1 F py 6.893 0 2 -1 48 + 6649 444 1 Au 4 6 1 0 1 F pz 6.893 0 2 -1 49 + 6650 444 1 Au 5 6 1 1 1 F px 6.893 0 2 -1 50 + 6651 444 1 Au 6 5 2 -2 1 F dxy 6.237 0 2 -1 51 + 6652 444 1 Au 7 5 2 -1 1 F dyz 6.237 0 2 -1 52 + 6653 444 1 Au 8 5 2 0 1 F dz2 6.237 0 2 -1 53 + 6654 444 1 Au 9 5 2 1 1 F dxz 6.237 0 2 -1 54 + 6655 444 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 2 -1 55 + 6656 444 1 Au 11 5 2 -2 2 F dxy 2.353 0 2 -1 56 + 6657 444 1 Au 12 5 2 -1 2 F dyz 2.353 0 2 -1 57 + 6658 444 1 Au 13 5 2 0 2 F dz2 2.353 0 2 -1 58 + 6659 444 1 Au 14 5 2 1 2 F dxz 2.353 0 2 -1 59 + 6660 444 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 2 -1 60 + 6661 445 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 1 + 6662 445 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 2 + 6663 445 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 3 + 6664 445 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 4 + 6665 445 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 5 + 6666 445 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 6 + 6667 445 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 7 + 6668 445 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 8 + 6669 445 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 9 + 6670 445 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 10 + 6671 445 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 11 + 6672 445 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 12 + 6673 445 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 13 + 6674 445 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 14 + 6675 445 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 15 + 6676 446 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 16 + 6677 446 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 17 + 6678 446 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 18 + 6679 446 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 19 + 6680 446 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 20 + 6681 446 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 21 + 6682 446 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 22 + 6683 446 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 23 + 6684 446 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 24 + 6685 446 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 25 + 6686 446 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 26 + 6687 446 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 27 + 6688 446 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 28 + 6689 446 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 29 + 6690 446 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 30 + 6691 447 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 31 + 6692 447 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 32 + 6693 447 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 33 + 6694 447 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 34 + 6695 447 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 35 + 6696 447 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 36 + 6697 447 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 37 + 6698 447 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 38 + 6699 447 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 39 + 6700 447 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 40 + 6701 447 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 41 + 6702 447 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 42 + 6703 447 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 43 + 6704 447 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 44 + 6705 447 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 45 + 6706 448 1 Au 1 6 0 0 1 F s 6.557 1 2 -1 46 + 6707 448 1 Au 2 6 0 0 2 F s 4.181 1 2 -1 47 + 6708 448 1 Au 3 6 1 -1 1 F py 6.893 1 2 -1 48 + 6709 448 1 Au 4 6 1 0 1 F pz 6.893 1 2 -1 49 + 6710 448 1 Au 5 6 1 1 1 F px 6.893 1 2 -1 50 + 6711 448 1 Au 6 5 2 -2 1 F dxy 6.237 1 2 -1 51 + 6712 448 1 Au 7 5 2 -1 1 F dyz 6.237 1 2 -1 52 + 6713 448 1 Au 8 5 2 0 1 F dz2 6.237 1 2 -1 53 + 6714 448 1 Au 9 5 2 1 1 F dxz 6.237 1 2 -1 54 + 6715 448 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 2 -1 55 + 6716 448 1 Au 11 5 2 -2 2 F dxy 2.353 1 2 -1 56 + 6717 448 1 Au 12 5 2 -1 2 F dyz 2.353 1 2 -1 57 + 6718 448 1 Au 13 5 2 0 2 F dz2 2.353 1 2 -1 58 + 6719 448 1 Au 14 5 2 1 2 F dxz 2.353 1 2 -1 59 + 6720 448 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 2 -1 60 + 6721 449 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 1 + 6722 449 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 2 + 6723 449 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 3 + 6724 449 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 4 + 6725 449 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 5 + 6726 449 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 6 + 6727 449 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 7 + 6728 449 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 8 + 6729 449 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 9 + 6730 449 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 10 + 6731 449 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 11 + 6732 449 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 12 + 6733 449 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 13 + 6734 449 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 14 + 6735 449 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 15 + 6736 450 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 16 + 6737 450 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 17 + 6738 450 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 18 + 6739 450 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 19 + 6740 450 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 20 + 6741 450 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 21 + 6742 450 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 22 + 6743 450 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 23 + 6744 450 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 24 + 6745 450 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 25 + 6746 450 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 26 + 6747 450 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 27 + 6748 450 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 28 + 6749 450 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 29 + 6750 450 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 30 + 6751 451 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 31 + 6752 451 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 32 + 6753 451 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 33 + 6754 451 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 34 + 6755 451 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 35 + 6756 451 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 36 + 6757 451 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 37 + 6758 451 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 38 + 6759 451 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 39 + 6760 451 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 40 + 6761 451 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 41 + 6762 451 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 42 + 6763 451 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 43 + 6764 451 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 44 + 6765 451 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 45 + 6766 452 1 Au 1 6 0 0 1 F s 6.557 2 2 -1 46 + 6767 452 1 Au 2 6 0 0 2 F s 4.181 2 2 -1 47 + 6768 452 1 Au 3 6 1 -1 1 F py 6.893 2 2 -1 48 + 6769 452 1 Au 4 6 1 0 1 F pz 6.893 2 2 -1 49 + 6770 452 1 Au 5 6 1 1 1 F px 6.893 2 2 -1 50 + 6771 452 1 Au 6 5 2 -2 1 F dxy 6.237 2 2 -1 51 + 6772 452 1 Au 7 5 2 -1 1 F dyz 6.237 2 2 -1 52 + 6773 452 1 Au 8 5 2 0 1 F dz2 6.237 2 2 -1 53 + 6774 452 1 Au 9 5 2 1 1 F dxz 6.237 2 2 -1 54 + 6775 452 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 2 -1 55 + 6776 452 1 Au 11 5 2 -2 2 F dxy 2.353 2 2 -1 56 + 6777 452 1 Au 12 5 2 -1 2 F dyz 2.353 2 2 -1 57 + 6778 452 1 Au 13 5 2 0 2 F dz2 2.353 2 2 -1 58 + 6779 452 1 Au 14 5 2 1 2 F dxz 2.353 2 2 -1 59 + 6780 452 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 2 -1 60 + 6781 453 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 1 + 6782 453 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 2 + 6783 453 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 3 + 6784 453 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 4 + 6785 453 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 5 + 6786 453 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 6 + 6787 453 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 7 + 6788 453 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 8 + 6789 453 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 9 + 6790 453 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 10 + 6791 453 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 11 + 6792 453 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 12 + 6793 453 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 13 + 6794 453 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 14 + 6795 453 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 15 + 6796 454 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 16 + 6797 454 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 17 + 6798 454 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 18 + 6799 454 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 19 + 6800 454 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 20 + 6801 454 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 21 + 6802 454 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 22 + 6803 454 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 23 + 6804 454 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 24 + 6805 454 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 25 + 6806 454 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 26 + 6807 454 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 27 + 6808 454 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 28 + 6809 454 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 29 + 6810 454 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 30 + 6811 455 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 31 + 6812 455 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 32 + 6813 455 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 33 + 6814 455 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 34 + 6815 455 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 35 + 6816 455 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 36 + 6817 455 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 37 + 6818 455 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 38 + 6819 455 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 39 + 6820 455 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 40 + 6821 455 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 41 + 6822 455 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 42 + 6823 455 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 43 + 6824 455 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 44 + 6825 455 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 45 + 6826 456 1 Au 1 6 0 0 1 F s 6.557 -2 2 -1 46 + 6827 456 1 Au 2 6 0 0 2 F s 4.181 -2 2 -1 47 + 6828 456 1 Au 3 6 1 -1 1 F py 6.893 -2 2 -1 48 + 6829 456 1 Au 4 6 1 0 1 F pz 6.893 -2 2 -1 49 + 6830 456 1 Au 5 6 1 1 1 F px 6.893 -2 2 -1 50 + 6831 456 1 Au 6 5 2 -2 1 F dxy 6.237 -2 2 -1 51 + 6832 456 1 Au 7 5 2 -1 1 F dyz 6.237 -2 2 -1 52 + 6833 456 1 Au 8 5 2 0 1 F dz2 6.237 -2 2 -1 53 + 6834 456 1 Au 9 5 2 1 1 F dxz 6.237 -2 2 -1 54 + 6835 456 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 2 -1 55 + 6836 456 1 Au 11 5 2 -2 2 F dxy 2.353 -2 2 -1 56 + 6837 456 1 Au 12 5 2 -1 2 F dyz 2.353 -2 2 -1 57 + 6838 456 1 Au 13 5 2 0 2 F dz2 2.353 -2 2 -1 58 + 6839 456 1 Au 14 5 2 1 2 F dxz 2.353 -2 2 -1 59 + 6840 456 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 2 -1 60 + 6841 457 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 1 + 6842 457 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 2 + 6843 457 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 3 + 6844 457 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 4 + 6845 457 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 5 + 6846 457 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 6 + 6847 457 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 7 + 6848 457 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 8 + 6849 457 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 9 + 6850 457 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 10 + 6851 457 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 11 + 6852 457 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 12 + 6853 457 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 13 + 6854 457 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 14 + 6855 457 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 15 + 6856 458 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 16 + 6857 458 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 17 + 6858 458 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 18 + 6859 458 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 19 + 6860 458 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 20 + 6861 458 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 21 + 6862 458 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 22 + 6863 458 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 23 + 6864 458 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 24 + 6865 458 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 25 + 6866 458 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 26 + 6867 458 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 27 + 6868 458 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 28 + 6869 458 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 29 + 6870 458 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 30 + 6871 459 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 31 + 6872 459 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 32 + 6873 459 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 33 + 6874 459 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 34 + 6875 459 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 35 + 6876 459 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 36 + 6877 459 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 37 + 6878 459 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 38 + 6879 459 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 39 + 6880 459 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 40 + 6881 459 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 41 + 6882 459 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 42 + 6883 459 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 43 + 6884 459 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 44 + 6885 459 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 45 + 6886 460 1 Au 1 6 0 0 1 F s 6.557 -1 2 -1 46 + 6887 460 1 Au 2 6 0 0 2 F s 4.181 -1 2 -1 47 + 6888 460 1 Au 3 6 1 -1 1 F py 6.893 -1 2 -1 48 + 6889 460 1 Au 4 6 1 0 1 F pz 6.893 -1 2 -1 49 + 6890 460 1 Au 5 6 1 1 1 F px 6.893 -1 2 -1 50 + 6891 460 1 Au 6 5 2 -2 1 F dxy 6.237 -1 2 -1 51 + 6892 460 1 Au 7 5 2 -1 1 F dyz 6.237 -1 2 -1 52 + 6893 460 1 Au 8 5 2 0 1 F dz2 6.237 -1 2 -1 53 + 6894 460 1 Au 9 5 2 1 1 F dxz 6.237 -1 2 -1 54 + 6895 460 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 2 -1 55 + 6896 460 1 Au 11 5 2 -2 2 F dxy 2.353 -1 2 -1 56 + 6897 460 1 Au 12 5 2 -1 2 F dyz 2.353 -1 2 -1 57 + 6898 460 1 Au 13 5 2 0 2 F dz2 2.353 -1 2 -1 58 + 6899 460 1 Au 14 5 2 1 2 F dxz 2.353 -1 2 -1 59 + 6900 460 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 2 -1 60 + 6901 461 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 1 + 6902 461 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 2 + 6903 461 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 3 + 6904 461 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 4 + 6905 461 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 5 + 6906 461 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 6 + 6907 461 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 7 + 6908 461 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 8 + 6909 461 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 9 + 6910 461 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 10 + 6911 461 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 11 + 6912 461 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 12 + 6913 461 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 13 + 6914 461 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 14 + 6915 461 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 15 + 6916 462 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 16 + 6917 462 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 17 + 6918 462 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 18 + 6919 462 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 19 + 6920 462 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 20 + 6921 462 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 21 + 6922 462 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 22 + 6923 462 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 23 + 6924 462 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 24 + 6925 462 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 25 + 6926 462 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 26 + 6927 462 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 27 + 6928 462 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 28 + 6929 462 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 29 + 6930 462 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 30 + 6931 463 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 31 + 6932 463 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 32 + 6933 463 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 33 + 6934 463 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 34 + 6935 463 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 35 + 6936 463 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 36 + 6937 463 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 37 + 6938 463 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 38 + 6939 463 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 39 + 6940 463 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 40 + 6941 463 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 41 + 6942 463 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 42 + 6943 463 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 43 + 6944 463 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 44 + 6945 463 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 45 + 6946 464 1 Au 1 6 0 0 1 F s 6.557 0 -2 -1 46 + 6947 464 1 Au 2 6 0 0 2 F s 4.181 0 -2 -1 47 + 6948 464 1 Au 3 6 1 -1 1 F py 6.893 0 -2 -1 48 + 6949 464 1 Au 4 6 1 0 1 F pz 6.893 0 -2 -1 49 + 6950 464 1 Au 5 6 1 1 1 F px 6.893 0 -2 -1 50 + 6951 464 1 Au 6 5 2 -2 1 F dxy 6.237 0 -2 -1 51 + 6952 464 1 Au 7 5 2 -1 1 F dyz 6.237 0 -2 -1 52 + 6953 464 1 Au 8 5 2 0 1 F dz2 6.237 0 -2 -1 53 + 6954 464 1 Au 9 5 2 1 1 F dxz 6.237 0 -2 -1 54 + 6955 464 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -2 -1 55 + 6956 464 1 Au 11 5 2 -2 2 F dxy 2.353 0 -2 -1 56 + 6957 464 1 Au 12 5 2 -1 2 F dyz 2.353 0 -2 -1 57 + 6958 464 1 Au 13 5 2 0 2 F dz2 2.353 0 -2 -1 58 + 6959 464 1 Au 14 5 2 1 2 F dxz 2.353 0 -2 -1 59 + 6960 464 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -2 -1 60 + 6961 465 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 1 + 6962 465 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 2 + 6963 465 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 3 + 6964 465 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 4 + 6965 465 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 5 + 6966 465 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 6 + 6967 465 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 7 + 6968 465 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 8 + 6969 465 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 9 + 6970 465 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 10 + 6971 465 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 11 + 6972 465 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 12 + 6973 465 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 13 + 6974 465 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 14 + 6975 465 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 15 + 6976 466 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 16 + 6977 466 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 17 + 6978 466 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 18 + 6979 466 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 19 + 6980 466 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 20 + 6981 466 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 21 + 6982 466 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 22 + 6983 466 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 23 + 6984 466 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 24 + 6985 466 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 25 + 6986 466 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 26 + 6987 466 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 27 + 6988 466 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 28 + 6989 466 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 29 + 6990 466 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 30 + 6991 467 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 31 + 6992 467 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 32 + 6993 467 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 33 + 6994 467 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 34 + 6995 467 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 35 + 6996 467 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 36 + 6997 467 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 37 + 6998 467 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 38 + 6999 467 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 39 + 7000 467 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 40 + 7001 467 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 41 + 7002 467 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 42 + 7003 467 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 43 + 7004 467 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 44 + 7005 467 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 45 + 7006 468 1 Au 1 6 0 0 1 F s 6.557 1 -2 -1 46 + 7007 468 1 Au 2 6 0 0 2 F s 4.181 1 -2 -1 47 + 7008 468 1 Au 3 6 1 -1 1 F py 6.893 1 -2 -1 48 + 7009 468 1 Au 4 6 1 0 1 F pz 6.893 1 -2 -1 49 + 7010 468 1 Au 5 6 1 1 1 F px 6.893 1 -2 -1 50 + 7011 468 1 Au 6 5 2 -2 1 F dxy 6.237 1 -2 -1 51 + 7012 468 1 Au 7 5 2 -1 1 F dyz 6.237 1 -2 -1 52 + 7013 468 1 Au 8 5 2 0 1 F dz2 6.237 1 -2 -1 53 + 7014 468 1 Au 9 5 2 1 1 F dxz 6.237 1 -2 -1 54 + 7015 468 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -2 -1 55 + 7016 468 1 Au 11 5 2 -2 2 F dxy 2.353 1 -2 -1 56 + 7017 468 1 Au 12 5 2 -1 2 F dyz 2.353 1 -2 -1 57 + 7018 468 1 Au 13 5 2 0 2 F dz2 2.353 1 -2 -1 58 + 7019 468 1 Au 14 5 2 1 2 F dxz 2.353 1 -2 -1 59 + 7020 468 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -2 -1 60 + 7021 469 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 1 + 7022 469 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 2 + 7023 469 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 3 + 7024 469 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 4 + 7025 469 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 5 + 7026 469 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 6 + 7027 469 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 7 + 7028 469 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 8 + 7029 469 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 9 + 7030 469 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 10 + 7031 469 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 11 + 7032 469 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 12 + 7033 469 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 13 + 7034 469 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 14 + 7035 469 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 15 + 7036 470 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 16 + 7037 470 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 17 + 7038 470 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 18 + 7039 470 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 19 + 7040 470 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 20 + 7041 470 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 21 + 7042 470 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 22 + 7043 470 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 23 + 7044 470 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 24 + 7045 470 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 25 + 7046 470 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 26 + 7047 470 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 27 + 7048 470 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 28 + 7049 470 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 29 + 7050 470 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 30 + 7051 471 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 31 + 7052 471 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 32 + 7053 471 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 33 + 7054 471 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 34 + 7055 471 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 35 + 7056 471 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 36 + 7057 471 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 37 + 7058 471 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 38 + 7059 471 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 39 + 7060 471 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 40 + 7061 471 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 41 + 7062 471 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 42 + 7063 471 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 43 + 7064 471 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 44 + 7065 471 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 45 + 7066 472 1 Au 1 6 0 0 1 F s 6.557 2 -2 -1 46 + 7067 472 1 Au 2 6 0 0 2 F s 4.181 2 -2 -1 47 + 7068 472 1 Au 3 6 1 -1 1 F py 6.893 2 -2 -1 48 + 7069 472 1 Au 4 6 1 0 1 F pz 6.893 2 -2 -1 49 + 7070 472 1 Au 5 6 1 1 1 F px 6.893 2 -2 -1 50 + 7071 472 1 Au 6 5 2 -2 1 F dxy 6.237 2 -2 -1 51 + 7072 472 1 Au 7 5 2 -1 1 F dyz 6.237 2 -2 -1 52 + 7073 472 1 Au 8 5 2 0 1 F dz2 6.237 2 -2 -1 53 + 7074 472 1 Au 9 5 2 1 1 F dxz 6.237 2 -2 -1 54 + 7075 472 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -2 -1 55 + 7076 472 1 Au 11 5 2 -2 2 F dxy 2.353 2 -2 -1 56 + 7077 472 1 Au 12 5 2 -1 2 F dyz 2.353 2 -2 -1 57 + 7078 472 1 Au 13 5 2 0 2 F dz2 2.353 2 -2 -1 58 + 7079 472 1 Au 14 5 2 1 2 F dxz 2.353 2 -2 -1 59 + 7080 472 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -2 -1 60 + 7081 473 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 1 + 7082 473 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 2 + 7083 473 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 3 + 7084 473 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 4 + 7085 473 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 5 + 7086 473 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 6 + 7087 473 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 7 + 7088 473 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 8 + 7089 473 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 9 + 7090 473 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 10 + 7091 473 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 11 + 7092 473 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 12 + 7093 473 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 13 + 7094 473 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 14 + 7095 473 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 15 + 7096 474 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 16 + 7097 474 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 17 + 7098 474 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 18 + 7099 474 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 19 + 7100 474 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 20 + 7101 474 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 21 + 7102 474 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 22 + 7103 474 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 23 + 7104 474 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 24 + 7105 474 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 25 + 7106 474 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 26 + 7107 474 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 27 + 7108 474 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 28 + 7109 474 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 29 + 7110 474 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 30 + 7111 475 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 31 + 7112 475 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 32 + 7113 475 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 33 + 7114 475 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 34 + 7115 475 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 35 + 7116 475 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 36 + 7117 475 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 37 + 7118 475 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 38 + 7119 475 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 39 + 7120 475 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 40 + 7121 475 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 41 + 7122 475 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 42 + 7123 475 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 43 + 7124 475 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 44 + 7125 475 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 45 + 7126 476 1 Au 1 6 0 0 1 F s 6.557 -2 -2 -1 46 + 7127 476 1 Au 2 6 0 0 2 F s 4.181 -2 -2 -1 47 + 7128 476 1 Au 3 6 1 -1 1 F py 6.893 -2 -2 -1 48 + 7129 476 1 Au 4 6 1 0 1 F pz 6.893 -2 -2 -1 49 + 7130 476 1 Au 5 6 1 1 1 F px 6.893 -2 -2 -1 50 + 7131 476 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -2 -1 51 + 7132 476 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -2 -1 52 + 7133 476 1 Au 8 5 2 0 1 F dz2 6.237 -2 -2 -1 53 + 7134 476 1 Au 9 5 2 1 1 F dxz 6.237 -2 -2 -1 54 + 7135 476 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -2 -1 55 + 7136 476 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -2 -1 56 + 7137 476 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -2 -1 57 + 7138 476 1 Au 13 5 2 0 2 F dz2 2.353 -2 -2 -1 58 + 7139 476 1 Au 14 5 2 1 2 F dxz 2.353 -2 -2 -1 59 + 7140 476 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -2 -1 60 + 7141 477 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 1 + 7142 477 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 2 + 7143 477 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 3 + 7144 477 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 4 + 7145 477 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 5 + 7146 477 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 6 + 7147 477 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 7 + 7148 477 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 8 + 7149 477 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 9 + 7150 477 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 10 + 7151 477 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 11 + 7152 477 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 12 + 7153 477 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 13 + 7154 477 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 14 + 7155 477 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 15 + 7156 478 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 16 + 7157 478 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 17 + 7158 478 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 18 + 7159 478 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 19 + 7160 478 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 20 + 7161 478 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 21 + 7162 478 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 22 + 7163 478 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 23 + 7164 478 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 24 + 7165 478 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 25 + 7166 478 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 26 + 7167 478 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 27 + 7168 478 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 28 + 7169 478 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 29 + 7170 478 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 30 + 7171 479 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 31 + 7172 479 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 32 + 7173 479 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 33 + 7174 479 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 34 + 7175 479 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 35 + 7176 479 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 36 + 7177 479 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 37 + 7178 479 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 38 + 7179 479 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 39 + 7180 479 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 40 + 7181 479 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 41 + 7182 479 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 42 + 7183 479 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 43 + 7184 479 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 44 + 7185 479 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 45 + 7186 480 1 Au 1 6 0 0 1 F s 6.557 -1 -2 -1 46 + 7187 480 1 Au 2 6 0 0 2 F s 4.181 -1 -2 -1 47 + 7188 480 1 Au 3 6 1 -1 1 F py 6.893 -1 -2 -1 48 + 7189 480 1 Au 4 6 1 0 1 F pz 6.893 -1 -2 -1 49 + 7190 480 1 Au 5 6 1 1 1 F px 6.893 -1 -2 -1 50 + 7191 480 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -2 -1 51 + 7192 480 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -2 -1 52 + 7193 480 1 Au 8 5 2 0 1 F dz2 6.237 -1 -2 -1 53 + 7194 480 1 Au 9 5 2 1 1 F dxz 6.237 -1 -2 -1 54 + 7195 480 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -2 -1 55 + 7196 480 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -2 -1 56 + 7197 480 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -2 -1 57 + 7198 480 1 Au 13 5 2 0 2 F dz2 2.353 -1 -2 -1 58 + 7199 480 1 Au 14 5 2 1 2 F dxz 2.353 -1 -2 -1 59 + 7200 480 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -2 -1 60 + 7201 481 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 1 + 7202 481 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 2 + 7203 481 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 3 + 7204 481 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 4 + 7205 481 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 5 + 7206 481 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 6 + 7207 481 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 7 + 7208 481 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 8 + 7209 481 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 9 + 7210 481 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 10 + 7211 481 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 11 + 7212 481 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 12 + 7213 481 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 13 + 7214 481 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 14 + 7215 481 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 15 + 7216 482 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 16 + 7217 482 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 17 + 7218 482 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 18 + 7219 482 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 19 + 7220 482 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 20 + 7221 482 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 21 + 7222 482 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 22 + 7223 482 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 23 + 7224 482 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 24 + 7225 482 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 25 + 7226 482 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 26 + 7227 482 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 27 + 7228 482 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 28 + 7229 482 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 29 + 7230 482 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 30 + 7231 483 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 31 + 7232 483 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 32 + 7233 483 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 33 + 7234 483 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 34 + 7235 483 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 35 + 7236 483 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 36 + 7237 483 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 37 + 7238 483 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 38 + 7239 483 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 39 + 7240 483 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 40 + 7241 483 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 41 + 7242 483 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 42 + 7243 483 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 43 + 7244 483 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 44 + 7245 483 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 45 + 7246 484 1 Au 1 6 0 0 1 F s 6.557 0 -1 -1 46 + 7247 484 1 Au 2 6 0 0 2 F s 4.181 0 -1 -1 47 + 7248 484 1 Au 3 6 1 -1 1 F py 6.893 0 -1 -1 48 + 7249 484 1 Au 4 6 1 0 1 F pz 6.893 0 -1 -1 49 + 7250 484 1 Au 5 6 1 1 1 F px 6.893 0 -1 -1 50 + 7251 484 1 Au 6 5 2 -2 1 F dxy 6.237 0 -1 -1 51 + 7252 484 1 Au 7 5 2 -1 1 F dyz 6.237 0 -1 -1 52 + 7253 484 1 Au 8 5 2 0 1 F dz2 6.237 0 -1 -1 53 + 7254 484 1 Au 9 5 2 1 1 F dxz 6.237 0 -1 -1 54 + 7255 484 1 Au 10 5 2 2 1 F dx2-y2 6.237 0 -1 -1 55 + 7256 484 1 Au 11 5 2 -2 2 F dxy 2.353 0 -1 -1 56 + 7257 484 1 Au 12 5 2 -1 2 F dyz 2.353 0 -1 -1 57 + 7258 484 1 Au 13 5 2 0 2 F dz2 2.353 0 -1 -1 58 + 7259 484 1 Au 14 5 2 1 2 F dxz 2.353 0 -1 -1 59 + 7260 484 1 Au 15 5 2 2 2 F dx2-y2 2.353 0 -1 -1 60 + 7261 485 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 1 + 7262 485 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 2 + 7263 485 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 3 + 7264 485 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 4 + 7265 485 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 5 + 7266 485 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 6 + 7267 485 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 7 + 7268 485 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 8 + 7269 485 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 9 + 7270 485 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 10 + 7271 485 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 11 + 7272 485 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 12 + 7273 485 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 13 + 7274 485 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 14 + 7275 485 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 15 + 7276 486 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 16 + 7277 486 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 17 + 7278 486 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 18 + 7279 486 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 19 + 7280 486 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 20 + 7281 486 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 21 + 7282 486 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 22 + 7283 486 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 23 + 7284 486 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 24 + 7285 486 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 25 + 7286 486 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 26 + 7287 486 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 27 + 7288 486 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 28 + 7289 486 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 29 + 7290 486 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 30 + 7291 487 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 31 + 7292 487 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 32 + 7293 487 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 33 + 7294 487 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 34 + 7295 487 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 35 + 7296 487 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 36 + 7297 487 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 37 + 7298 487 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 38 + 7299 487 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 39 + 7300 487 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 40 + 7301 487 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 41 + 7302 487 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 42 + 7303 487 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 43 + 7304 487 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 44 + 7305 487 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 45 + 7306 488 1 Au 1 6 0 0 1 F s 6.557 1 -1 -1 46 + 7307 488 1 Au 2 6 0 0 2 F s 4.181 1 -1 -1 47 + 7308 488 1 Au 3 6 1 -1 1 F py 6.893 1 -1 -1 48 + 7309 488 1 Au 4 6 1 0 1 F pz 6.893 1 -1 -1 49 + 7310 488 1 Au 5 6 1 1 1 F px 6.893 1 -1 -1 50 + 7311 488 1 Au 6 5 2 -2 1 F dxy 6.237 1 -1 -1 51 + 7312 488 1 Au 7 5 2 -1 1 F dyz 6.237 1 -1 -1 52 + 7313 488 1 Au 8 5 2 0 1 F dz2 6.237 1 -1 -1 53 + 7314 488 1 Au 9 5 2 1 1 F dxz 6.237 1 -1 -1 54 + 7315 488 1 Au 10 5 2 2 1 F dx2-y2 6.237 1 -1 -1 55 + 7316 488 1 Au 11 5 2 -2 2 F dxy 2.353 1 -1 -1 56 + 7317 488 1 Au 12 5 2 -1 2 F dyz 2.353 1 -1 -1 57 + 7318 488 1 Au 13 5 2 0 2 F dz2 2.353 1 -1 -1 58 + 7319 488 1 Au 14 5 2 1 2 F dxz 2.353 1 -1 -1 59 + 7320 488 1 Au 15 5 2 2 2 F dx2-y2 2.353 1 -1 -1 60 + 7321 489 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 1 + 7322 489 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 2 + 7323 489 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 3 + 7324 489 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 4 + 7325 489 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 5 + 7326 489 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 6 + 7327 489 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 7 + 7328 489 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 8 + 7329 489 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 9 + 7330 489 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 10 + 7331 489 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 11 + 7332 489 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 12 + 7333 489 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 13 + 7334 489 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 14 + 7335 489 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 15 + 7336 490 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 16 + 7337 490 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 17 + 7338 490 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 18 + 7339 490 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 19 + 7340 490 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 20 + 7341 490 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 21 + 7342 490 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 22 + 7343 490 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 23 + 7344 490 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 24 + 7345 490 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 25 + 7346 490 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 26 + 7347 490 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 27 + 7348 490 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 28 + 7349 490 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 29 + 7350 490 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 30 + 7351 491 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 31 + 7352 491 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 32 + 7353 491 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 33 + 7354 491 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 34 + 7355 491 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 35 + 7356 491 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 36 + 7357 491 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 37 + 7358 491 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 38 + 7359 491 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 39 + 7360 491 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 40 + 7361 491 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 41 + 7362 491 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 42 + 7363 491 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 43 + 7364 491 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 44 + 7365 491 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 45 + 7366 492 1 Au 1 6 0 0 1 F s 6.557 2 -1 -1 46 + 7367 492 1 Au 2 6 0 0 2 F s 4.181 2 -1 -1 47 + 7368 492 1 Au 3 6 1 -1 1 F py 6.893 2 -1 -1 48 + 7369 492 1 Au 4 6 1 0 1 F pz 6.893 2 -1 -1 49 + 7370 492 1 Au 5 6 1 1 1 F px 6.893 2 -1 -1 50 + 7371 492 1 Au 6 5 2 -2 1 F dxy 6.237 2 -1 -1 51 + 7372 492 1 Au 7 5 2 -1 1 F dyz 6.237 2 -1 -1 52 + 7373 492 1 Au 8 5 2 0 1 F dz2 6.237 2 -1 -1 53 + 7374 492 1 Au 9 5 2 1 1 F dxz 6.237 2 -1 -1 54 + 7375 492 1 Au 10 5 2 2 1 F dx2-y2 6.237 2 -1 -1 55 + 7376 492 1 Au 11 5 2 -2 2 F dxy 2.353 2 -1 -1 56 + 7377 492 1 Au 12 5 2 -1 2 F dyz 2.353 2 -1 -1 57 + 7378 492 1 Au 13 5 2 0 2 F dz2 2.353 2 -1 -1 58 + 7379 492 1 Au 14 5 2 1 2 F dxz 2.353 2 -1 -1 59 + 7380 492 1 Au 15 5 2 2 2 F dx2-y2 2.353 2 -1 -1 60 + 7381 493 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 1 + 7382 493 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 2 + 7383 493 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 3 + 7384 493 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 4 + 7385 493 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 5 + 7386 493 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 6 + 7387 493 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 7 + 7388 493 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 8 + 7389 493 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 9 + 7390 493 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 10 + 7391 493 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 11 + 7392 493 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 12 + 7393 493 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 13 + 7394 493 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 14 + 7395 493 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 15 + 7396 494 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 16 + 7397 494 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 17 + 7398 494 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 18 + 7399 494 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 19 + 7400 494 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 20 + 7401 494 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 21 + 7402 494 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 22 + 7403 494 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 23 + 7404 494 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 24 + 7405 494 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 25 + 7406 494 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 26 + 7407 494 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 27 + 7408 494 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 28 + 7409 494 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 29 + 7410 494 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 30 + 7411 495 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 31 + 7412 495 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 32 + 7413 495 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 33 + 7414 495 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 34 + 7415 495 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 35 + 7416 495 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 36 + 7417 495 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 37 + 7418 495 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 38 + 7419 495 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 39 + 7420 495 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 40 + 7421 495 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 41 + 7422 495 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 42 + 7423 495 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 43 + 7424 495 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 44 + 7425 495 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 45 + 7426 496 1 Au 1 6 0 0 1 F s 6.557 -2 -1 -1 46 + 7427 496 1 Au 2 6 0 0 2 F s 4.181 -2 -1 -1 47 + 7428 496 1 Au 3 6 1 -1 1 F py 6.893 -2 -1 -1 48 + 7429 496 1 Au 4 6 1 0 1 F pz 6.893 -2 -1 -1 49 + 7430 496 1 Au 5 6 1 1 1 F px 6.893 -2 -1 -1 50 + 7431 496 1 Au 6 5 2 -2 1 F dxy 6.237 -2 -1 -1 51 + 7432 496 1 Au 7 5 2 -1 1 F dyz 6.237 -2 -1 -1 52 + 7433 496 1 Au 8 5 2 0 1 F dz2 6.237 -2 -1 -1 53 + 7434 496 1 Au 9 5 2 1 1 F dxz 6.237 -2 -1 -1 54 + 7435 496 1 Au 10 5 2 2 1 F dx2-y2 6.237 -2 -1 -1 55 + 7436 496 1 Au 11 5 2 -2 2 F dxy 2.353 -2 -1 -1 56 + 7437 496 1 Au 12 5 2 -1 2 F dyz 2.353 -2 -1 -1 57 + 7438 496 1 Au 13 5 2 0 2 F dz2 2.353 -2 -1 -1 58 + 7439 496 1 Au 14 5 2 1 2 F dxz 2.353 -2 -1 -1 59 + 7440 496 1 Au 15 5 2 2 2 F dx2-y2 2.353 -2 -1 -1 60 + 7441 497 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 1 + 7442 497 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 2 + 7443 497 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 3 + 7444 497 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 4 + 7445 497 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 5 + 7446 497 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 6 + 7447 497 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 7 + 7448 497 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 8 + 7449 497 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 9 + 7450 497 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 10 + 7451 497 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 11 + 7452 497 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 12 + 7453 497 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 13 + 7454 497 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 14 + 7455 497 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 15 + 7456 498 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 16 + 7457 498 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 17 + 7458 498 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 18 + 7459 498 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 19 + 7460 498 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 20 + 7461 498 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 21 + 7462 498 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 22 + 7463 498 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 23 + 7464 498 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 24 + 7465 498 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 25 + 7466 498 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 26 + 7467 498 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 27 + 7468 498 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 28 + 7469 498 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 29 + 7470 498 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 30 + 7471 499 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 31 + 7472 499 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 32 + 7473 499 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 33 + 7474 499 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 34 + 7475 499 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 35 + 7476 499 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 36 + 7477 499 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 37 + 7478 499 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 38 + 7479 499 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 39 + 7480 499 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 40 + 7481 499 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 41 + 7482 499 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 42 + 7483 499 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 43 + 7484 499 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 44 + 7485 499 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 45 + 7486 500 1 Au 1 6 0 0 1 F s 6.557 -1 -1 -1 46 + 7487 500 1 Au 2 6 0 0 2 F s 4.181 -1 -1 -1 47 + 7488 500 1 Au 3 6 1 -1 1 F py 6.893 -1 -1 -1 48 + 7489 500 1 Au 4 6 1 0 1 F pz 6.893 -1 -1 -1 49 + 7490 500 1 Au 5 6 1 1 1 F px 6.893 -1 -1 -1 50 + 7491 500 1 Au 6 5 2 -2 1 F dxy 6.237 -1 -1 -1 51 + 7492 500 1 Au 7 5 2 -1 1 F dyz 6.237 -1 -1 -1 52 + 7493 500 1 Au 8 5 2 0 1 F dz2 6.237 -1 -1 -1 53 + 7494 500 1 Au 9 5 2 1 1 F dxz 6.237 -1 -1 -1 54 + 7495 500 1 Au 10 5 2 2 1 F dx2-y2 6.237 -1 -1 -1 55 + 7496 500 1 Au 11 5 2 -2 2 F dxy 2.353 -1 -1 -1 56 + 7497 500 1 Au 12 5 2 -1 2 F dyz 2.353 -1 -1 -1 57 + 7498 500 1 Au 13 5 2 0 2 F dz2 2.353 -1 -1 -1 58 + 7499 500 1 Au 14 5 2 1 2 F dxz 2.353 -1 -1 -1 59 + 7500 500 1 Au 15 5 2 2 2 F dx2-y2 2.353 -1 -1 -1 60 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/test/data/siesta/siesta_out_withband/Au_cell.TSHS b/test/data/siesta/siesta_out_withband/Au_cell.TSHS new file mode 100644 index 0000000..d3e6a39 Binary files /dev/null and b/test/data/siesta/siesta_out_withband/Au_cell.TSHS differ diff --git a/test/data/siesta/siesta_out_withband/Au_cell.bands b/test/data/siesta/siesta_out_withband/Au_cell.bands new file mode 100644 index 0000000..79761fa --- /dev/null +++ b/test/data/siesta/siesta_out_withband/Au_cell.bands @@ -0,0 +1,496 @@ + -2.02576223429789 + 0.000000000000000E+000 1.85901126673393 + -11.9863098937852 62.7708578816907 + 60 1 81 + 0.000000 -11.9863 -9.2147 -9.2147 -9.2147 -8.9047 -8.9047 -8.9047 -6.8232 -6.8232 -6.8232 + -5.3008 -5.3008 -4.1248 -4.1248 -4.1248 -3.7359 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36.5992 46.8818 + 46.8818 58.3755 58.3755 58.3755 62.7709 62.7709 62.7709 62.7709 62.7709 62.7709 + 5 + 0.000000 'Gamma' + 0.576483 'X' + 0.864725 'W' + 1.152966 'L' + 1.859011 'Gamma' diff --git a/test/data/siesta/siesta_out_withband/RUN_band.fdf b/test/data/siesta/siesta_out_withband/RUN_band.fdf new file mode 100644 index 0000000..9e39da5 --- /dev/null +++ b/test/data/siesta/siesta_out_withband/RUN_band.fdf @@ -0,0 +1,107 @@ +#SpinOrbit .true. +#NonCollinearSpin .true. +#SpinPolarized .true. + + +SystemName 1Au # Descriptive name of the system +SystemLabel Au_cell # Short name for naming files + + +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel + +%block Ps.lmax + Au 3 +%endblock Ps.lmax + + +%block PAO.Basis +Au 3 0.025 # Species label, number of l-shells + n=6 0 2 E 99.0 3.76 + 6.520 4.180 + 1.000 1.000 + n=6 1 1 E 54.3 3.96 + 6.90 + 1.000 + n=5 2 2 E 54.3 4.11 # n, l, Nzeta + 6.180 2.350 + 1.000 1.000 +%endblock PAO.Basis + +#PAO.EnergyShift 100 meV +#PAO.BasisSize DZP + + +%block kgrid_Monkhorst_Pack + 10 0 0 0.0 + 0 10 0 0.0 + 0 0 10 0.0 +%endblock kgrid_Monkhorst_Pack + + +WriteKbands .true. +WriteBands .true. +BandLinesScale ReciprocalLatticeVectors +%block BandLines + 1 0.00000 0.00000 0.00000 \Gamma + 20 0.50000 0.00000 0.50000 X + 20 0.50000 0.25000 0.75000 W + 20 0.50000 0.50000 0.50000 L + 20 0.00000 0.00000 0.00000 \Gamma +%endblock BandLines + + + +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version + + +MeshCutoff 250. Ry # Mesh cutoff. real space mesh + +# SCF options +MaxSCFIterations 5000 # Maximum number of SCF iter +DM.MixingWeight 0.02 # New DM amount for next SCF cycle +DM.Tolerance 1.0E-5 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 6 + +#SolutionMethod Diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing + +# MD options + +#SolutionMethod Transiesta +MD.TypeOfRun CG # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.08 bohr # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +MD.MaxStressTol 0.1 Gpa + + +WriteForces T +WriteCoorStep T +WriteMDhistory T +SaveHS True +TS.HS.Save True +SaveRHO T +WriteMullikenPop 1 + +#MullikenInSCF T +SaveTotalPotential T +SaveElectrostaticPotential T +SaveDeltaRho T + + +#SlabDipoleCorrection T # compensate the dipole of the system at every iteration of the self-consistent cycle + +%include STRUCT.fdf + + + + + diff --git a/test/data/siesta/siesta_out_withband/STRUCT.fdf b/test/data/siesta/siesta_out_withband/STRUCT.fdf new file mode 100644 index 0000000..7c56b75 --- /dev/null +++ b/test/data/siesta/siesta_out_withband/STRUCT.fdf @@ -0,0 +1,20 @@ +LatticeConstant 1.0 Ang +%block LatticeVectors + 4.0782999992 0.0000000000 0.0000000000 + 0.0000000000 4.0782999992 0.0000000000 + 0.0000000000 0.0000000000 4.0782999992 +%endblock LatticeVectors + +NumberOfAtoms 4 +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000 0.000000000 0.000000000 1 # 1: Au + 0.000000000 2.039150000 2.039150000 1 # 2: Au + 2.039150000 0.000000000 2.039150000 1 # 3: Au + 2.039150000 2.039150000 0.000000000 1 # 4: Au +%endblock AtomicCoordinatesAndAtomicSpecies + +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel diff --git a/test/data/siesta/siesta_out_withband/out.log b/test/data/siesta/siesta_out_withband/out.log new file mode 100644 index 0000000..58adf4f --- /dev/null +++ b/test/data/siesta/siesta_out_withband/out.log @@ -0,0 +1,1214 @@ +Siesta Version : MaX-1.2.0 +Architecture : x86_64-mpiffort-2021 +Compiler version: ifort (IFORT) 2021.1 Beta 20201112 +Compiler flags : mpiifort -g -O2 -xAVX -fp-model precise +PP flags : -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DMPI -DSIESTA__ELPA -DSIESTA__ELSI -DCDF -DNNCDF -DNCDF_4 -DNCDF_PARALLEL +Libraries : libncdf.a libfdict.a -lelsi -lfortjson -lOMM -lMatrixSwitch -lNTPoly -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl -lstdc++ +Directory : /data4/zjj/dftio_test/dftio_dev/band_plot +PARALLEL version +NetCDF support +NetCDF-4 support +NetCDF-4 MPI-IO support +ELSI interface + +* Running on 28 nodes in parallel +>> Start of run: 7-JUL-2025 15:24:11 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +reinit: Dumped input in INPUT_TMP.57906 +************************** Dump of input data file **************************** +#SpinOrbit .true. +#NonCollinearSpin .true. +#SpinPolarized .true. +SystemName 1Au # Descriptive name of the system +SystemLabel Au_cell # Short name for naming files +%block ChemicalSpeciesLabel + 1 79 Au +%endblock ChemicalSpeciesLabel +%block Ps.lmax + Au 3 +%endblock Ps.lmax +%block PAO.Basis +Au 3 0.025 # Species label, number of l-shells + n=6 0 2 E 99.0 3.76 + 6.520 4.180 + 1.000 1.000 + n=6 1 1 E 54.3 3.96 + 6.90 + 1.000 + n=5 2 2 E 54.3 4.11 # n, l, Nzeta + 6.180 2.350 + 1.000 1.000 +%endblock PAO.Basis +#PAO.EnergyShift 100 meV +#PAO.BasisSize DZP +%block kgrid_Monkhorst_Pack + 10 0 0 0.0 + 0 10 0 0.0 + 0 0 10 0.0 +%endblock kgrid_Monkhorst_Pack +WriteKbands .true. +WriteBands .true. +BandLinesScale ReciprocalLatticeVectors +%block BandLines + 1 0.00000 0.00000 0.00000 \Gamma + 20 0.50000 0.00000 0.50000 X + 20 0.50000 0.25000 0.75000 W + 20 0.50000 0.50000 0.50000 L + 20 0.00000 0.00000 0.00000 \Gamma +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +MeshCutoff 250. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 5000 # Maximum number of SCF iter +DM.MixingWeight 0.02 # New DM amount for next SCF cycle +DM.Tolerance 1.0E-5 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 6 +#SolutionMethod Diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +#SolutionMethod Transiesta +MD.TypeOfRun CG # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.08 bohr # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +MD.MaxStressTol 0.1 Gpa +WriteForces T +WriteCoorStep T +WriteMDhistory T +SaveHS True +TS.HS.Save True +SaveRHO T +WriteMullikenPop 1 +#MullikenInSCF T +SaveTotalPotential T +SaveElectrostaticPotential T +SaveDeltaRho T +#SlabDipoleCorrection T # compensate the dipole of the system at every iteration of the self-consistent cycle +%include STRUCT.fdf +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: 1Au +reinit: ----------------------------------------------------------------------- +reinit: System Label: Au_cell +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- +Species number: 1 Atomic number: 79 Label: Au + + + ---- Processing specs for species: Au +Ground state valence configuration: 6s01 5d10 +Reading pseudopotential information in formatted form from Au.psf + +---- Pseudopotential check for Au + +Pseudopotential generated from a fully relativistic atomic calculation +There are spin-orbit semi-local pseudopotentials available + +Pseudized shells: +6s( 1.00) rc: 2.32 +6p( 0.00) rc: 2.32 +5d(10.00) rc: 1.29 +5f( 0.00) rc: 2.29 +Valence configuration for ps generation: (assumed as above) +relmxkb: Read Max KB Ang. Momentum= 3 for species Au + + +=============================================================================== +Au Z= 79 Mass= 196.97 Charge= 0.25000E-01 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=6 + i=1 nzeta=2 polorb=0 (6s) + splnorm: 0.15000 + vcte: 99.000 + rinn: 3.7600 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.5200 4.1800 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=6 + i=1 nzeta=1 polorb=0 (6p) + splnorm: 0.15000 + vcte: 54.300 + rinn: 3.9600 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9000 + lambdas: 1.0000 +L=2 Nsemic=0 Cnfigmx=5 + i=1 nzeta=2 polorb=0 (5d) + splnorm: 0.15000 + vcte: 54.300 + rinn: 4.1100 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.1800 2.3500 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + +atom: Called for Au (Z = 79) + +read_vps: Pseudopotential generation method: +read_vps: ATM3.3 Troullier-Martins +Valence charge in pseudo generation: 11.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 2.8026 +V l=1 = -2*Zval/r beyond r= 2.8026 +V l=2 = -2*Zval/r beyond r= 2.8026 +V l=3 = -2*Zval/r beyond r= 2.8026 +All V_l potentials equal beyond r= 2.2946 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.8026 +Using small-core scheme (local charge) for Vlocal + +VLOCAL_FROM_CHLOCAL: 99.0% of the norm of Vloc inside 8.245 Ry +VLOCAL_FROM_CHLOCAL: 99.9% of the norm of Vloc inside 18.790 Ry +atom: Maximum radius forchloc: 2.76777 +atom: Maximum radius for r*vlocal+2*Zval: 2.56778 + new_kb_reference_orbitals = F + restricted_grid = T + Rmax_kb_default = 6.00000000000000 + KB.Rmax = 6.00000000000000 + nrwf, nrval, nrlimit = 975 1213 1213 + +KBgen: Kleinman-Bylander projectors: +GHOST: No ghost state for L = 0 + l= 0 rc= 3.297098 el= -0.421354 Ekb= 5.075952 kbcos= 0.277594 +GHOST: No ghost state for L = 1 + l= 1 rc= 3.466145 el= -0.056715 Ekb= 2.956957 kbcos= 0.209286 +GHOST: No ghost state for L = 2 + l= 2 rc= 2.873530 el= -0.508466 Ekb= -4.637559 kbcos= -0.642235 +GHOST: No ghost state for L = 3 + l= 3 rc= 3.927661 el= 0.003083 Ekb= -1.654990 kbcos= -0.011872 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +atom: basis set generated (by rescaling the valence charge) +atom: for a cation of charge 0.0250 + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 6s + + izeta = 1 + lambda = 1.000000 + rc = 6.557093 + energy = -0.387918 + kinetic = 0.503766 + potential(screened) = -0.891684 + potential(ionic) = -8.999143 + + izeta = 2 + rmatch = 4.180976 + splitnorm = 0.498889 + energy = 0.451528 + kinetic = 1.606156 + potential(screened) = -1.154628 + potential(ionic) = -9.851312 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 6p + + izeta = 1 + lambda = 1.000000 + rc = 6.893284 + energy = 0.094293 + kinetic = 0.674943 + potential(screened) = -0.580650 + potential(ionic) = -7.564398 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 5d + + izeta = 1 + lambda = 1.000000 + rc = 6.237298 + energy = -0.531983 + kinetic = 4.978042 + potential(screened) = -5.510025 + potential(ionic) = -16.282674 + + izeta = 2 + rmatch = 2.352642 + splitnorm = 0.302916 + energy = 0.228296 + kinetic = 8.655099 + potential(screened) = -8.426803 + potential(ionic) = -20.600596 +atom: Total number of Sankey-type orbitals: 15 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 6s( 1.00) + 6p( 0.00) + 5d(10.00) +Vna: chval, zval: 11.00000 11.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.557093 + +atom: _________________________________________________________________________ + +prinput: Basis input +* WARNING: This information might be incomplete!!! +---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 79 Au # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +# WARNING: This information might be incomplete!!! +Au 3 0.025 # Label, l-shells, ionic net charge + n=6 0 2 # n, l, Nzeta + 6.557 4.181 + 1.000 1.000 + n=6 1 1 # n, l, Nzeta + 6.893 + 1.000 + n=5 2 2 # n, l, Nzeta + 6.237 2.353 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + + CH_OVERLAP: Z1= 10.9999980762609 ZVAL1= 11.0000000000000 + CH_OVERLAP: Z2= 10.9999980762609 ZVAL2= 11.0000000000000 +Dumping basis to NetCDF file Au.ion.nc +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 +siesta: 0.00000 3.85344 3.85344 1 2 +siesta: 3.85344 0.00000 3.85344 1 3 +siesta: 3.85344 3.85344 0.00000 1 4 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 4 60 64 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Spin configuration = none +redata: Number of spin components = 1 +redata: Time-Reversal Symmetry = T +redata: Spin spiral = F +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = Atomic and Orbital charges +redata: Matel table size (NRTAB) = 1024 +redata: Mesh Cutoff = 250.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 5000 +redata: SCF convergence failure will abort job +redata: SCF mix quantity = Hamiltonian +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Mix DM in first SCF step = T +redata: Write Pulay info on disk = F +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: Require Harris convergence for SCF = F +redata: Harris energy tolerance for SCF = 0.000100 eV +redata: Require DM convergence for SCF = T +redata: DM tolerance for SCF = 0.000010 +redata: Require EDM convergence for SCF = F +redata: EDM tolerance for SCF = 0.001000 eV +redata: Require H convergence for SCF = T +redata: Hamiltonian tolerance for SCF = 0.001000 eV +redata: Require (free) Energy convergence for SCF = F +redata: (free) Energy tolerance for SCF = 0.000100 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Electronic Temperature = 290.1109 K +redata: Fix the spin of the system = F +redata: Max. number of TDED Iter = 1 +redata: Number of TDED substeps = 3 +redata: Dynamics option = Single-point calculation +mix.SCF: Pulay mixing = Pulay +mix.SCF: Variant = stable +mix.SCF: History steps = 6 +mix.SCF: Linear mixing weight = 0.020000 +mix.SCF: Mixing weight = 0.020000 +mix.SCF: SVD condition = 0.1000E-07 +redata: Save all siesta data in one NC = F +redata: *********************************************************************** + +%block SCF.Mixers + Pulay +%endblock SCF.Mixers + +%block SCF.Mixer.Pulay + # Mixing method + method pulay + variant stable + + # Mixing options + weight 0.0200 + weight.linear 0.0200 + history 6 +%endblock SCF.Mixer.Pulay + +DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation +Size of DM history Fstack: 1 +Total number of electrons: 44.000000 +Total ionic charge: 44.000000 + +* ProcessorY, Blocksize: 7 2 + + +* Orbital distribution balance (max,min): 4 2 + +k-point displ. along 1 input, could be: 0.00 0.50 +k-point displ. along 2 input, could be: 0.00 0.50 +k-point displ. along 3 input, could be: 0.00 0.50 + Kpoints in: 600 . Kpoints trimmed: 560 + +siesta: k-grid: Number of k-points = 560 +siesta: k-points from Monkhorst-Pack grid +siesta: k-cutoff (effective) = 20.391 Ang +siesta: k-point supercell and displacements +siesta: k-grid: 10 0 0 0.000 +siesta: k-grid: 0 10 0 0.000 +siesta: k-grid: 0 0 10 0.000 + +diag: Algorithm = D&C +diag: Parallel over k = F +diag: Use parallel 2D distribution = T +diag: Parallel block-size = 2 +diag: Parallel distribution = 4 x 7 +diag: Used triangular part = Lower +diag: Absolute tolerance = 0.100E-15 +diag: Orthogonalization factor = 0.100E-05 +diag: Memory factor = 1.0000 +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run +Using current reciprocal lattice vectors for BandLinesScale +Beware any cell changes by the end of the run + +superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 +superc: Number of atoms, orbitals, and projectors: 500 7500 8000 + + +ts: ************************************************************** +ts: Save H and S matrices = T +ts: Save DM and EDM matrices = F +ts: Only save the overlap matrix S = F +ts: ************************************************************** + +************************ Begin: TS CHECKS AND WARNINGS ************************ +************************ End: TS CHECKS AND WARNINGS ************************** + + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 0.00000000 0.00000000 1 1 Au + 0.00000000 2.03915000 2.03915000 1 2 Au + 2.03915000 0.00000000 2.03915000 1 3 Au + 2.03915000 2.03915000 0.00000000 1 4 Au + +superc: Internal auxiliary supercell: 5 x 5 x 5 = 125 +superc: Number of atoms, orbitals, and projectors: 500 7500 8000 + +outcell: Unit cell vectors (Ang): + 4.078300 0.000000 0.000000 + 0.000000 4.078300 0.000000 + 0.000000 0.000000 4.078300 + +outcell: Cell vector modules (Ang) : 4.078300 4.078300 4.078300 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 67.8325 + + +refcount: 1> +new_DM -- step: 1 +Initializing Density Matrix... + +Attempting to read DM from file... Failed... +DM filled with atomic data: + + +refcount: 1> +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 471 + +InitMesh: MESH = 40 x 40 x 40 = 64000 +InitMesh: Mesh cutoff (required, used) = 250.000 265.866 Ry +New grid distribution [1]: sub = 2 +New grid distribution [2]: sub = 2 +New grid distribution [3]: sub = 2 +Setting up quadratic distribution... + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -326.724807 +siesta: Eions = 5130.869512 +siesta: Ena = 393.905874 +siesta: Ekin = 2486.893260 +siesta: Enl = -913.173984 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = 94.961420 +siesta: DUscf = 7.678243 +siesta: DUext = 0.000000 +siesta: Exc = -562.831307 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -3618.755424 +siesta: Etot = -3623.436005 +siesta: FreeEng = -3623.440740 + + iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) + scf: 1 -3618.755424 -3623.436005 -3623.440740 0.673632 -1.020342 4.321130 +timer: Routine,Calls,Time,% = IterSCF 1 8.242 90.80 + scf: 2 -3623.908199 -3623.673399 -3623.678268 0.003999 -1.068920 4.145041 + scf: 3 -3627.637518 -3626.384985 -3626.387268 0.094610 -1.985042 0.079333 + scf: 4 -3626.382974 -3626.385160 -3626.387387 0.003246 -1.957051 0.135456 + scf: 5 -3626.388228 -3626.386855 -3626.389056 0.006052 -2.021103 0.021989 + scf: 6 -3626.386669 -3626.386766 -3626.388965 0.000261 -2.018690 0.032689 + scf: 7 -3626.386986 -3626.386924 -3626.389130 0.000862 -2.026280 0.002114 +mix: Pulay -- inversion failed, > SVD [rank/size] 2 / 5 + scf: 8 -3626.386926 -3626.386925 -3626.389131 0.000054 -2.025767 0.000033 +mix: Pulay -- inversion failed, > SVD [rank/size] 3 / 5 + scf: 9 -3626.386925 -3626.386925 -3626.389131 0.000001 -2.025762 0.000003 + +SCF Convergence by DM+H criterion +max |DM_out - DM_in| : 0.0000007614 +max |H_out - H_in| (eV) : 0.0000029200 +SCF cycle converged after 9 iterations + +Using DM_out to compute the final energy and forces + E_bs from EDM: -279.710833422821 +No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 44 471 + +siesta: E_KS(eV) = -3626.3869 + +siesta: E_KS - E_eggbox = -3626.3869 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 0.000000 0.000000 + 2 0.000000 -0.000000 -0.000000 + 3 -0.000000 0.000000 -0.000000 + 4 -0.000000 -0.000000 0.000000 +---------------------------------------- + Tot -0.000000 -0.000000 -0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -148.94 -148.94 -148.94 -0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -3620.0836 +Target enthalpy (eV/cell) -3626.3891 + +mulliken: Atomic and Orbital Populations: + +Species: Au +Atom Qatom Qorb + 6s 6s 6py 6pz 6px 5dxy 5dyz 5dz2 + 5dxz 5dx2-y2 5dxy 5dyz 5dz2 5dxz 5dx2-y2 + 1 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 2 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 3 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + 4 11.000 0.691 0.079 0.254 0.254 0.254 1.849 1.849 1.898 + 1.849 1.898 0.025 0.025 0.026 0.025 0.026 + +mulliken: Qtot = 44.000 +Computing bands... + +diag: Algorithm = D&C +diag: Parallel over k = F +diag: Use parallel 2D distribution = T +diag: Parallel block-size = 2 +diag: Parallel distribution = 4 x 7 +diag: Used triangular part = Lower +diag: Absolute tolerance = 0.100E-15 +diag: Orthogonalization factor = 0.100E-05 +diag: Memory factor = 1.0000 + +siesta: Band k vectors (Bohr**-1): + ik k + 1 0.000000 0.000000 0.000000 + 2 0.020382 0.000000 0.020382 + 3 0.040764 0.000000 0.040764 + 4 0.061145 0.000000 0.061145 + 5 0.081527 0.000000 0.081527 + 6 0.101909 0.000000 0.101909 + 7 0.122291 0.000000 0.122291 + 8 0.142672 0.000000 0.142672 + 9 0.163054 0.000000 0.163054 + 10 0.183436 0.000000 0.183436 + 11 0.203818 0.000000 0.203818 + 12 0.224199 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9.9061 11.7502 11.7502 11.7502 19.6946 19.6947 31.2277 31.2277 31.2277 32.9723 + 32.9723 32.9723 35.2687 40.6420 40.6420 43.7362 47.5239 47.5239 47.5239 48.7866 + 48.7866 48.7866 49.3995 49.3995 57.2103 57.2103 57.2103 59.3962 59.3962 59.3962 + 72 1 -10.4377 -8.6154 -8.6154 -8.6154 -7.8976 -7.8976 -7.8976 -7.0247 -6.5296 -6.5296 + -6.2549 -6.2549 -6.2549 -5.4116 -5.4116 -5.4116 -5.2249 -5.2249 -3.9624 -3.9624 + -3.9624 -0.9009 -0.9009 -0.9009 3.8731 3.8731 3.8731 9.2276 9.2276 9.2276 + 10.6081 11.1908 11.1908 11.1908 20.1994 20.1994 30.6593 30.6593 30.6593 32.5420 + 32.5420 32.5420 35.3266 41.7145 41.7145 43.5895 45.3404 45.3404 45.3404 47.6617 + 47.6617 50.6102 50.6102 50.6102 58.2996 58.2996 58.2996 59.6378 59.6378 59.6378 + 73 1 -10.7127 -8.6765 -8.6765 -8.6765 -8.1091 -8.1091 -8.1091 -7.0528 -6.5359 -6.5359 + -5.9780 -5.9780 -5.9780 -5.2977 -5.2977 -5.1870 -5.1870 -5.1870 -3.9447 -3.9447 + -3.9447 -0.8635 -0.8635 -0.8635 4.2337 4.2337 4.2337 8.6186 8.6186 8.6186 + 10.6514 10.6514 10.6514 11.7719 20.6413 20.6413 30.1134 30.1134 30.1134 32.1091 + 32.1091 32.1091 35.4230 42.5937 42.5937 43.1165 43.1165 43.1165 43.2872 45.9825 + 45.9825 52.3270 52.3270 52.3270 59.2461 59.2461 59.2461 59.9016 59.9016 59.9016 + 74 1 -10.9815 -8.7576 -8.7576 -8.7576 -8.3034 -8.3034 -8.3034 -7.0436 -6.5624 -6.5624 + -5.6485 -5.6485 -5.6485 -5.3411 -5.3411 -4.9650 -4.9650 -4.9650 -3.9257 -3.9257 + -3.9257 -0.8403 -0.8403 -0.8403 4.5184 4.5184 4.5184 8.1187 8.1187 8.1187 + 10.1418 10.1418 10.1418 12.9991 21.0052 21.0052 29.5954 29.5954 29.5954 31.6734 + 31.6734 31.6734 35.5564 40.9386 40.9386 40.9386 42.6469 42.6469 42.8032 45.0138 + 45.0138 53.8921 53.8921 53.8921 60.0672 60.0672 60.0672 60.2007 60.2007 60.2007 + 75 1 -11.2314 -8.8487 -8.8487 -8.8487 -8.4725 -8.4725 -8.4725 -7.0120 -6.6049 -6.6049 + -5.3588 -5.3588 -5.2894 -5.2894 -5.2894 -4.7532 -4.7532 -4.7532 -3.9047 -3.9047 + -3.9047 -0.8295 -0.8295 -0.8295 4.6711 4.6711 4.6711 7.7833 7.7833 7.7833 + 9.6714 9.6714 9.6714 14.3064 21.2839 21.2839 29.1075 29.1075 29.1075 31.2307 + 31.2307 31.2307 35.7211 38.9006 38.9006 38.9006 41.4073 41.4073 42.1171 45.2746 + 45.2746 55.2550 55.2550 55.2550 60.5532 60.5532 60.5532 60.7749 60.7749 60.7749 + 76 1 -11.4533 -8.9419 -8.9419 -8.9419 -8.6122 -8.6122 -8.6122 -6.9695 -6.6562 -6.6562 + -5.3578 -5.3578 -4.9207 -4.9207 -4.9207 -4.5601 -4.5601 -4.5601 -3.8804 -3.8804 + -3.8804 -0.8300 -0.8300 -0.8300 4.6491 4.6491 4.6491 7.6548 7.6548 7.6548 + 9.2502 9.2502 9.2502 15.7060 21.4787 21.4787 28.6479 28.6479 28.6479 30.7748 + 30.7748 30.7748 35.9079 37.1008 37.1008 37.1008 39.9270 39.9270 41.2190 45.7871 + 45.7871 56.3662 56.3662 56.3662 60.9743 60.9743 60.9743 61.3757 61.3757 61.3757 + 77 1 -11.6410 -9.0303 -9.0303 -9.0303 -8.7220 -8.7220 -8.7220 -6.9245 -6.7086 -6.7086 + -5.3458 -5.3458 -4.5626 -4.5626 -4.5626 -4.3958 -4.3958 -4.3958 -3.8511 -3.8511 + -3.8511 -0.8405 -0.8405 -0.8405 4.4764 4.4764 4.4764 7.7084 7.7084 7.7084 + 8.8878 8.8878 8.8878 17.1932 21.5991 21.5991 28.2116 28.2116 28.2116 30.3074 + 30.3074 30.3074 35.6290 35.6290 35.6290 36.1032 38.6153 38.6153 40.1212 46.2188 + 46.2188 57.1988 57.1988 57.1988 61.4567 61.4567 61.4567 61.8715 61.8715 61.8715 + 78 1 -11.7904 -9.1069 -9.1069 -9.1069 -8.8039 -8.8039 -8.8039 -6.8835 -6.7555 -6.7555 + -5.3298 -5.3298 -4.2693 -4.2693 -4.2693 -4.2378 -4.2378 -4.2378 -3.8158 -3.8158 + -3.8158 -0.8592 -0.8592 -0.8592 4.2351 4.2351 4.2351 7.8608 7.8608 7.8608 + 8.5936 8.5936 8.5936 18.7213 21.6616 21.6616 27.7979 27.7979 27.7979 29.8571 + 29.8571 29.8571 34.5391 34.5391 34.5391 36.2898 37.5731 37.5731 38.8797 46.5308 + 46.5308 57.7682 57.7682 57.7682 61.9515 61.9515 61.9515 62.2616 62.2616 62.2616 + 79 1 -11.8987 -9.1655 -9.1655 -9.1655 -8.8605 -8.8605 -8.8605 -6.8510 -6.7921 -6.7921 + -5.3148 -5.3148 -4.1849 -4.1849 -4.1849 -3.9732 -3.9732 -3.9732 -3.7780 -3.7780 + -3.7780 -0.8817 -0.8817 -0.8817 4.0068 4.0068 4.0068 8.0285 8.0285 8.0285 + 8.3762 8.3762 8.3762 20.1626 21.6863 21.6863 27.4280 27.4280 27.4280 29.4834 + 29.4834 29.4834 33.8239 33.8239 33.8239 36.4461 36.8300 36.8300 37.6336 46.7337 + 46.7337 58.1235 58.1235 58.1235 62.3804 62.3804 62.3804 62.5433 62.5433 62.5433 + 80 1 -11.9643 -9.2022 -9.2022 -9.2022 -8.8937 -8.8937 -8.8937 -6.8303 -6.8153 -6.8153 + -5.3044 -5.3044 -4.1390 -4.1390 -4.1390 -3.7977 -3.7977 -3.7977 -3.7476 -3.7476 + -3.7476 -0.9009 -0.9009 -0.9009 3.8479 3.8479 3.8479 8.1524 8.1524 8.1524 + 8.2427 8.2427 8.2427 21.2652 21.6921 21.6921 27.1590 27.1590 27.1590 29.2431 + 29.2431 29.2431 33.4303 33.4303 33.4303 36.3883 36.3883 36.5314 36.6634 46.8460 + 46.8460 58.3152 58.3152 58.3152 62.6693 62.6693 62.6693 62.7138 62.7138 62.7138 + 81 1 -11.9863 -9.2147 -9.2147 -9.2147 -8.9047 -8.9047 -8.9047 -6.8232 -6.8232 -6.8232 + -5.3008 -5.3008 -4.1248 -4.1248 -4.1248 -3.7359 -3.7359 -3.7359 -3.7359 -3.7359 + -3.7359 -0.9085 -0.9085 -0.9085 3.7913 3.7913 3.7913 8.1976 8.1976 8.1976 + 8.1976 8.1976 8.1976 21.6924 21.6924 21.6924 27.0593 27.0593 27.0593 29.1614 + 29.1614 29.1614 33.3058 33.3058 33.3058 36.2422 36.2422 36.2422 36.5992 46.8818 + 46.8818 58.3755 58.3755 58.3755 62.7709 62.7709 62.7709 62.7709 62.7709 62.7709 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -279.710817 +siesta: Eions = 5130.869512 +siesta: Ena = 393.905874 +siesta: Ekin = 2621.414405 +siesta: Enl = -980.993215 +siesta: Eso = 0.000000 +siesta: Edftu = 0.000000 +siesta: DEna = 44.373538 +siesta: DUscf = 1.948817 +siesta: DUext = 0.000000 +siesta: Exc = -576.166832 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -3626.386925 +siesta: Etot = -3626.386925 +siesta: FreeEng = -3626.389131 + +siesta: Final energy (eV): +siesta: Band Struct. = -279.710817 +siesta: Kinetic = 2621.414405 +siesta: Hartree = 405.194281 +siesta: Edftu = 0.000000 +siesta: Eso = 0.000000 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -576.166832 +siesta: Ion-electron = -2961.420825 +siesta: Ion-ion = -3115.407954 +siesta: Ekinion = 0.000000 +siesta: Total = -3626.386925 +siesta: Fermi = -2.025762 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.092958 -0.000000 -0.000000 +siesta: -0.000000 -0.092958 -0.000000 +siesta: -0.000000 -0.000000 -0.092958 + +siesta: Cell volume = 67.832451 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00101243 0.00101243 Ry/Bohr**3 +siesta: 0.09295753 0.09295753 eV/Ang**3 +siesta: 148.93599235 148.93599470 kBar +(Free)E+ p_basis*V_orbitals = -3623.481230 +(Free)Eharris+ p_basis*V_orbitals = -3623.481230 + +cite: Please see "Au_cell.bib" for an exhaustive BiBTeX file. +cite: This calculation has made use of the following articles. +cite: Articles are encouraged to be cited in a published work. + Primary SIESTA paper + DOI: www.doi.org/10.1088/0953-8984/14/11/302 + + +>> End of run: 7-JUL-2025 15:25:27 +Job completed diff --git a/test/test_abacus_energy.py b/test/test_abacus_energy.py new file mode 100644 index 0000000..fdc04ba --- /dev/null +++ b/test/test_abacus_energy.py @@ -0,0 +1,309 @@ +import os +import pytest +import numpy as np +from dftio.io.abacus.abacus_parser import AbacusParser +from dftio.data import _keys + + +def test_abacus_scf_energy(): + """Test energy extraction for SCF calculation.""" + # Use the existing test data + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [1,] for SCF + assert energy.shape == (1,), f"Expected shape (1,), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" + + # Check value (from the log file: -1879.7169812 eV) + expected_energy = -1879.7169812 + assert np.isclose(energy[0], expected_energy, atol=1e-5), \ + f"Expected energy ~{expected_energy}, got {energy[0]}" + + print(f"SCF energy extraction test passed: {energy[0]} eV") + + +def test_abacus_energy_write_dat(): + """Test energy writing to dat format.""" + import tempfile + import shutil + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Create temporary output directory + with tempfile.TemporaryDirectory() as tmpdir: + parser.write( + idx=0, + outroot=tmpdir, + format="dat", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if energy file was created + output_dir = os.path.join(tmpdir, parser.formula(idx=0) + ".0") + energy_file = os.path.join(output_dir, "total_energy.dat") + + assert os.path.exists(energy_file), f"Energy file should exist at {energy_file}" + + # Load and verify energy + loaded_energy = np.loadtxt(energy_file) + # loadtxt returns scalar for single value, convert to array for consistency + if loaded_energy.ndim == 0: + loaded_energy = np.array([loaded_energy]) + assert loaded_energy.shape == (1,), f"Expected shape (1,), got {loaded_energy.shape}" + assert np.isclose(loaded_energy[0], -1879.7169812, atol=1e-5), \ + f"Loaded energy doesn't match expected value" + + print(f"DAT format energy write test passed") + + +def test_abacus_energy_write_lmdb(): + """Test energy writing to LMDB format.""" + import tempfile + import lmdb + import pickle + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Create temporary output directory + with tempfile.TemporaryDirectory() as tmpdir: + parser.write( + idx=0, + outroot=tmpdir, + format="lmdb", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if LMDB was created + lmdb_path = os.path.join(tmpdir, f"data.{os.getpid()}.lmdb") + assert os.path.exists(lmdb_path), f"LMDB should exist at {lmdb_path}" + + # Open and verify energy in LMDB + env = lmdb.open(lmdb_path, readonly=True, lock=False) + with env.begin() as txn: + data = txn.get((0).to_bytes(length=4, byteorder='big')) + assert data is not None, "LMDB should contain data" + + data_dict = pickle.loads(data) + assert _keys.TOTAL_ENERGY_KEY in data_dict, \ + f"LMDB data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = data_dict[_keys.TOTAL_ENERGY_KEY] + assert np.isclose(energy, -1879.7169812, atol=1e-5), \ + f"LMDB energy doesn't match expected value" + + env.close() + print(f"LMDB format energy write test passed") + + +def test_abacus_md_energy(): + """Test energy extraction for MD calculation.""" + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_md") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [nframes,] for MD (11 frames in test data) + expected_nframes = 11 + assert energy.shape == (expected_nframes,), f"Expected shape ({expected_nframes},), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" + + # Check first few energy values from the log file + expected_energies = np.array([ + -845.88136814, + -845.88023386, + -845.87688911, + -845.87146567, + -845.86416254, + -845.85525948, + -845.84511407, + -845.83414351, + -845.82280254, + -845.81156302, + -845.80089500 + ], dtype=np.float64) + + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"MD energies don't match expected values.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"MD energy extraction test passed: {energy.shape[0]} frames extracted") + + +def test_abacus_relax_energy(): + """Test energy extraction for RELAX calculation.""" + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_relax") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Test get_etot method + energy_data = parser.get_etot(idx=0) + + assert energy_data is not None, "Energy data should not be None" + assert _keys.TOTAL_ENERGY_KEY in energy_data, f"Energy data should contain {_keys.TOTAL_ENERGY_KEY}" + + energy = energy_data[_keys.TOTAL_ENERGY_KEY] + + # Check shape - should be [nframes,] for RELAX (4 frames in test data) + expected_nframes = 1 + assert energy.shape == (expected_nframes,), f"Expected shape ({expected_nframes},), got {energy.shape}" + + # Check dtype + assert energy.dtype == np.float64, f"Expected dtype float64, got {energy.dtype}" + + # Check energy values from the log file + expected_energies = np.array([ + -208.06746292 + ], dtype=np.float64) + + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"RELAX energies don't match expected values.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"RELAX energy extraction test passed: {energy.shape[0]} frames extracted") + + +def test_abacus_unconverged_frames(): + """Test handling of unconverged MD frames.""" + from dftio.io.abacus.abacus_parser import AbacusParser + + # Create mock log lines for MD with unconverged frames + mock_loglines = [ + "Step 1\n", + " final etot is -100.0 eV\n", # Frame 0 - converged + "Step 2\n", + " final etot is -100.5 eV\n", # Frame 1 - converged + "Step 3\n", + " !! convergence has not been achieved\n", # Frame 2 - unconverged + "Step 4\n", + " final etot is -101.0 eV\n", # Frame 3 - converged + "Step 5\n", + " !! convergence has not been achieved\n", # Frame 4 - unconverged + "Step 6\n", + " final etot is -101.5 eV\n", # Frame 5 - converged + ] + + # Test _extract_energy_from_log method + result = AbacusParser._extract_energy_from_log(mock_loglines, mode="md", dump_freq=1) + + assert result is not None, "Result should not be None" + energy, unconverged_indices = result + + # Check that unconverged frames were filtered out + assert len(energy) == 4, f"Expected 4 converged frames, got {len(energy)}" + assert len(unconverged_indices) == 2, f"Expected 2 unconverged frames, got {len(unconverged_indices)}" + assert unconverged_indices == [2, 4], f"Expected unconverged indices [2, 4], got {unconverged_indices}" + + # Check energy values + expected_energies = np.array([-100.0, -100.5, -101.0, -101.5], dtype=np.float64) + assert np.allclose(energy, expected_energies, atol=1e-5), \ + f"Energy values don't match.\nExpected:\n{expected_energies}\nGot:\n{energy}" + + print(f"Unconverged frames test passed: {len(unconverged_indices)} unconverged frames detected at indices {unconverged_indices}") + + +def test_abacus_unconverged_write_dat(): + """Test writing unconverged frame indices to file.""" + import tempfile + from unittest.mock import Mock, patch + + test_data_dir = os.path.join(os.path.dirname(__file__), "data", "abacus_scf") + + parser = AbacusParser( + root=[test_data_dir], + prefix="" + ) + + # Mock get_etot to return data with unconverged frames + with tempfile.TemporaryDirectory() as tmpdir: + with patch.object(parser, 'get_etot') as mock_get_etot: + mock_get_etot.return_value = { + _keys.TOTAL_ENERGY_KEY: np.array([-100.0, -100.5], dtype=np.float64), + _keys.UNCONVERGED_FRAME_INDICES_KEY: [1, 3] + } + + parser.write( + idx=0, + outroot=tmpdir, + format="dat", + eigenvalue=False, + hamiltonian=False, + overlap=False, + density_matrix=False, + band_index_min=0, + energy=True + ) + + # Check if unconverged_frames.dat was created + output_dir = os.path.join(tmpdir, parser.formula(idx=0) + ".0") + unconverged_file = os.path.join(output_dir, "unconverged_frames.dat") + + assert os.path.exists(unconverged_file), f"Unconverged frames file should exist at {unconverged_file}" + + # Read and verify content + with open(unconverged_file, 'r') as f: + lines = f.readlines() + + # Skip comment line + indices = [int(line.strip()) for line in lines if not line.startswith('#')] + assert indices == [1, 3], f"Expected indices [1, 3], got {indices}" + + print(f"Unconverged frames write test passed: {unconverged_file} created with indices {indices}") + + +if __name__ == "__main__": + test_abacus_scf_energy() + test_abacus_energy_write_dat() + test_abacus_energy_write_lmdb() + test_abacus_md_energy() + test_abacus_relax_energy() + test_abacus_unconverged_frames() + test_abacus_unconverged_write_dat() + print("\nAll energy extraction tests passed!") diff --git a/test/test_siesta_parse.py b/test/test_siesta_parse.py new file mode 100644 index 0000000..2eb1622 --- /dev/null +++ b/test/test_siesta_parse.py @@ -0,0 +1,133 @@ +import os +import sys +PROJECT_ROOT = os.path.abspath(os.path.join(os.path.dirname(__file__), "..")) +sys.path.insert(0, PROJECT_ROOT) + + +import pytest +import numpy as np +from dftio.io.siesta.siesta_parser import SiestaParser + +@pytest.fixture(scope='session', autouse=True) +def root_directory(request): + """ + :return: + """ + return str(request.config.rootdir) + +def test_convert_kpoints_bohr_inv_to_twopi_over_a_scalar(): + # Test with scalar input + kpoint_bohr_inv = 1.0 + lattice_const_a = 5.0 # Angstrom + a0 = 0.529177 + expected = kpoint_bohr_inv * lattice_const_a / (a0 * 2 * np.pi) + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoint_bohr_inv, lattice_const_a) + assert np.isclose(result, expected) + + # Test with 1D array input + kpoints_bohr_inv = np.array([0.0, 1.0, 2.0]) + lattice_const_a = 3.5 + a0 = 0.529177 + scale = lattice_const_a / (a0 * 2 * np.pi) + expected = kpoints_bohr_inv * scale + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a) + assert np.allclose(result, expected) + + # Test with 2D array input + kpoints_bohr_inv = np.array([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]) + lattice_const_a = 4.2 + a0 = 0.529177 + scale = lattice_const_a / (a0 * 2 * np.pi) + expected = kpoints_bohr_inv * scale + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a) + assert np.allclose(result, expected) + + # Test with 3D array input + kpoints_bohr_inv = np.array([ + [0.000000, 0.000000, 0.000000], + [0.407635, 0.000000, 0.000000], + ]) + + lattice_const_a_angstrom = np.array([ [4.0782999992,0.0000000000,0.0000000000], + [0.0000000000,4.0782999992,0.0000000000], + [0.0000000000,0.0000000000,4.0782999992]]) + + result = SiestaParser.convert_kpoints_bohr_inv_to_twopi_over_a(kpoints_bohr_inv, lattice_const_a_angstrom) + diff = np.abs(result - np.array([[0. , 0. , 0. ], + [0.49999977 ,0. , 0. ]])) + assert np.all(diff < 1e-5), "The conversion did not yield the expected result." + + +def test_find_content(root_directory): + + path = "test/data/siesta/siesta_out_withband" + path = os.path.join(root_directory, path) + assert os.path.exists(path), f"Path does not exist: {path}" + + lattice_ves_path,_ = SiestaParser.find_content(path=path,str_to_find='LatticeVectors') + assert lattice_ves_path == os.path.join(path, 'STRUCT.fdf') + + struct,_ = SiestaParser.find_content(path= path,str_to_find='AtomicCoordinatesAndAtomicSpecies') + assert struct == os.path.join(path, 'STRUCT.fdf') + + chemspecis,_ = SiestaParser.find_content(path= path,str_to_find='ChemicalSpeciesLabel') + assert chemspecis == os.path.join(path, 'STRUCT.fdf') + + log_file,_ = SiestaParser.find_content(path=path,str_to_find='WELCOME',for_Kpt_bands=True) + assert log_file == os.path.join(path, 'out.log') + + _,system_label = SiestaParser.find_content(path=path, str_to_find='SystemLabel', for_system_label=True) + assert system_label == "Au_cell" + +def test_parse_siesta_output(root_directory): + + prefix = "siesta_out_withband" + root_directory = os.path.join(root_directory, "test", "data", "siesta") + parser = SiestaParser(root=root_directory, prefix=prefix) + assert len(parser.raw_datas) == 1, "Parser should have one raw data entry." + + struct_info = parser.get_structure(0) + assert np.allclose(struct_info['atomic_numbers'], np.array([79, 79, 79, 79], dtype=np.int32)) + assert np.array_equal(struct_info['pbc'], np.array([True, True, True])) + assert np.allclose(struct_info['pos'], np.array([[[0. , 0. , 0. ], + [0. , 2.03915, 2.03915], + [2.03915, 0. , 2.03915], + [2.03915, 2.03915, 0. ]]], dtype=np.float32)) + assert np.allclose(struct_info['cell'], np.array([[[4.0783, 0. , 0. ], + [0. , 4.0783, 0. ], + [0. , 0. , 4.0783]]], dtype=np.float32)) + + eigs_info = parser.get_eigenvalue(0) + assert np.allclose(eigs_info['kpoint'][0], np.array([0.0, 0.0, 0.0])) + assert np.allclose(eigs_info['kpoint'][2], np.array([0.05000059, 0. , 0.05000059])) + assert np.allclose(eigs_info['kpoint'][11], parser.get_eigenvalue(0)['kpoint'][11]) + assert eigs_info['eigenvalue'].shape == (1, 81, 60) + assert eigs_info['eigenvalue'][0, 0, 0] == pytest.approx(-11.9863) + assert eigs_info['eigenvalue'][0, 2, 3] == pytest.approx(-9.1764) + assert eigs_info['eigenvalue'][0, 10, 20] == pytest.approx(-4.189) + + assert parser.get_basis(0) == {'Au': '2s1p2d'} + + # store H,S,D results in a tuple: ([H1, H2, ...], [S1, S2, ...], [D1, D2, ...]) + assert type(parser.get_blocks(idx=0,hamiltonian=True,overlap=False,density_matrix=False)) == tuple + + assert type(parser.get_blocks(idx=0,hamiltonian=True,overlap=False,density_matrix=False)[0][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['0_0_0_0_0'][0,1] == pytest.approx(-2.3722997) + assert parser.get_blocks(idx=0, hamiltonian=True, overlap=False, density_matrix=False)[0][0]['1_2_0_-1_0'][0,1] == pytest.approx(-4.234535e-07) + + assert type(parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,0] == pytest.approx(1.00000000) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,1] == pytest.approx(0.9065072) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['0_0_0_0_0'][0,2] == pytest.approx(0.0) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=True, density_matrix=False)[1][0]['1_2_0_1_0'][1,0] == pytest.approx(0.07965754) + + assert type(parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]) == dict + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['2_3_0_-1_0'].shape == (15, 15) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,0] == pytest.approx(0.007212014) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['0_0_0_0_0'][0,1] == pytest.approx(0.00013299382) + assert parser.get_blocks(idx=0, hamiltonian=False, overlap=False, density_matrix=True)[2][0]['1_2_0_1_0'][1,0] == pytest.approx(0.000278148)