diff --git a/.circleci/config.yml b/.circleci/config.yml index 7f05bf1a5..b07fa52af 100644 --- a/.circleci/config.yml +++ b/.circleci/config.yml @@ -15,7 +15,7 @@ jobs: export PATH=$HOME/miniconda3/bin:$PATH conda create --name test_env python=3.8 source activate test_env - conda install -c conda-forge openbabel pymatgen + conda install -c conda-forge openbabel gcc_linux-64 pip install -r requirements-ci.txt pip install . no_output_timeout: 1h diff --git a/atomate/qchem/drones.py b/atomate/qchem/drones.py index bc77a0922..08c416b4b 100644 --- a/atomate/qchem/drones.py +++ b/atomate/qchem/drones.py @@ -233,7 +233,9 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun): if d["output"]["job_type"] in ["freq", "frequency"]: d["output"]["frequencies"] = d_calc_final["frequencies"] # Note: for single-atom freq calcs, this key may not exist - d["output"]["frequency_modes"] = d_calc_final.get("frequency_mode_vectors", []) + d["output"]["frequency_modes"] = d_calc_final.get( + "frequency_mode_vectors", [] + ) d["output"]["enthalpy"] = d_calc_final["total_enthalpy"] d["output"]["entropy"] = d_calc_final["total_entropy"] if d["input"]["job_type"] in ["opt", "optimization", "ts"]: @@ -275,12 +277,11 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun): if d_calc_final["CDS_gradients"] is not None: d["output"]["CDS_gradients"] = d_calc_final["CDS_gradients"][0] - if d["output"]["job_type"] == "force": - d["output"]["gradients"] = d_calc_final["gradients"][0] - if d_calc_final["pcm_gradients"] is not None: - d["output"]["pcm_gradients"] = d_calc_final["pcm_gradients"][0] - if d_calc_final["CDS_gradients"] is not None: - d["output"]["CDS_gradients"] = d_calc_final["CDS_gradients"][0] + if d["output"]["job_type"] in ["force", "sp"]: + d["output"]["dipoles"] = d_calc_final["dipoles"] + if "gap_info" in d_calc_final: + if d_calc_final["gap_info"] is not None: + d["output"]["gap_info"] = d_calc_final["gap_info"] opt_trajectory = [] calcs = copy.deepcopy(d["calcs_reversed"]) @@ -451,7 +452,7 @@ def process_qchem_multirun(dir_name, input_files, output_files): qchem_input_file = os.path.join(dir_name, input_files.get(key)) qchem_output_file = os.path.join(dir_name, output_files.get(key)) multi_out = QCOutput.multiple_outputs_from_file( - QCOutput, qchem_output_file, keep_sub_files=False + filename=qchem_output_file, keep_sub_files=False ) multi_in = QCInput.from_multi_jobs_file(qchem_input_file) for ii, out in enumerate(multi_out): diff --git a/atomate/qchem/firetasks/parse_outputs.py b/atomate/qchem/firetasks/parse_outputs.py index 97177ed44..a757d3582 100644 --- a/atomate/qchem/firetasks/parse_outputs.py +++ b/atomate/qchem/firetasks/parse_outputs.py @@ -1,5 +1,8 @@ import json import os +import shutil +import struct +from monty.io import zopen from fireworks import FiretaskBase, FWAction, explicit_serialize from fireworks.utilities.fw_serializers import DATETIME_HANDLER @@ -50,6 +53,8 @@ class QChemToDb(FiretaskBase): "calc_loc", "input_file", "output_file", + "parse_grad_file", + "parse_hess_file", "additional_fields", "db_file", "fw_spec_field", @@ -84,13 +89,123 @@ def run_task(self, fw_spec): multirun=multirun, ) + logger.info("Drone finished!") + + # parse the GRAD file, if desired and if it is present + if self.get("parse_grad_file", False): + grad_file = None + if os.path.exists(os.path.join(calc_dir, "GRAD.gz")): + grad_file = os.path.join(calc_dir, "GRAD.gz") + elif os.path.exists(os.path.join(calc_dir, "GRAD")): + grad_file = os.path.join(calc_dir, "GRAD") + elif os.path.exists(os.path.join(calc_dir, "scratch/GRAD.gz")): + grad_file = os.path.join(calc_dir, "scratch/GRAD.gz") + elif os.path.exists(os.path.join(calc_dir, "scratch/GRAD")): + grad_file = os.path.join(calc_dir, "scratch/GRAD") + elif os.path.exists(os.path.join(calc_dir, "131.0.gz")): + grad_file = os.path.join(calc_dir, "131.0.gz") + elif os.path.exists(os.path.join(calc_dir, "131.0")): + grad_file = os.path.join(calc_dir, "131.0") + elif os.path.exists(os.path.join(calc_dir, "scratch/131.0.gz")): + grad_file = os.path.join(calc_dir, "scratch/131.0.gz") + elif os.path.exists(os.path.join(calc_dir, "scratch/131.0")): + grad_file = os.path.join(calc_dir, "scratch/131.0") + + if grad_file is None: + task_doc["warnings"]["grad_file_missing"] = True + else: + logger.info("Parsing gradient file") + grad = [] + if grad_file[-5:] == "131.0" or grad_file[-8:] == "131.0.gz": + tmp_grad_data = [] + logger.info("Gradient file is binary") + with zopen(grad_file, mode="rb") as file: + binary = file.read() + for ii in range(int(len(binary) / 8)): + tmp_grad_data.append( + struct.unpack("d", binary[ii * 8 : (ii + 1) * 8])[0] + ) + grad = [] + for ii in range(int(len(tmp_grad_data) / 3)): + grad.append( + [ + float(tmp_grad_data[ii * 3]), + float(tmp_grad_data[ii * 3 + 1]), + float(tmp_grad_data[ii * 3 + 2]), + ] + ) + else: + logger.info("Gradient file is text") + with zopen(grad_file, mode="rt", encoding="ISO-8859-1") as f: + lines = f.readlines() + for line in lines: + split_line = line.split() + if len(split_line) == 3: + grad.append( + [ + float(split_line[0]), + float(split_line[1]), + float(split_line[2]), + ] + ) + task_doc["output"]["precise_gradients"] = grad + logger.info("Done parsing gradient. Now removing scratch directory") + if os.path.exists(os.path.join(calc_dir, "scratch")): + shutil.rmtree(os.path.join(calc_dir, "scratch")) + + # parse the HESS file(s), if desired and if one or multiple are present + if self.get("parse_hess_file", False): + hess_files = [] + for filename in os.listdir(calc_dir): + if "HESS" in filename: + hess_files.append(filename) + elif filename == "scratch": + for subfilename in os.listdir(os.path.join(calc_dir, "scratch")): + if "HESS" in subfilename: + hess_files.append("scratch/" + subfilename) + elif subfilename == "132.0" or subfilename == "132.0.gz": + hess_files.append("scratch/" + subfilename) + + if len(hess_files) == 0: + task_doc["warnings"]["hess_file_missing"] = True + else: + logger.info("Parsing Hessian file") + hess_data = {} + for hess_name in hess_files: + if hess_name[-5:] == "132.0" or hess_name[-8:] == "132.0.gz": + logger.info("Hessian file is binary") + tmp_hess_data = [] + with zopen( + os.path.join(calc_dir, hess_name), mode="rb" + ) as file: + binary = file.read() + for ii in range(int(len(binary) / 8)): + tmp_hess_data.append( + struct.unpack("d", binary[ii * 8 : (ii + 1) * 8])[0] + ) + hess_data[hess_name] = tmp_hess_data + else: + logger.info("Hessian file is text") + with zopen( + os.path.join(calc_dir, hess_name), + mode="rt", + encoding="ISO-8859-1", + ) as f: + hess_data[hess_name] = f.readlines() + task_doc["output"]["hess_data"] = hess_data + logger.info("Done parsing Hessian. Now removing scratch directory") + if os.path.exists(os.path.join(calc_dir, "scratch")): + shutil.rmtree(os.path.join(calc_dir, "scratch")) + # Check for additional keys to set based on the fw_spec + logger.info("Updating fw_spec_field") if self.get("fw_spec_field"): task_doc.update( {self.get("fw_spec_field"): fw_spec.get(self.get("fw_spec_field"))} ) # Update fw_spec with final/optimized structure + logger.info("Updating charges in spec") update_spec = {} if task_doc.get("output").get("optimized_molecule"): update_spec["prev_calc_molecule"] = task_doc["output"]["optimized_molecule"] @@ -101,6 +216,7 @@ def run_task(self, fw_spec): update_spec["prev_calc_esp"] = task_doc["output"]["ESP"] # get the database connection + logger.info("Get database connection") db_file = env_chk(self.get("db_file"), fw_spec) # db insertion or taskdoc dump @@ -108,7 +224,9 @@ def run_task(self, fw_spec): with open(os.path.join(calc_dir, "task.json"), "w") as f: f.write(json.dumps(task_doc, default=DATETIME_HANDLER)) else: + logger.info("Connecting to QChemCalcDb") mmdb = QChemCalcDb.from_db_file(db_file, admin=True) + logger.info("Starting task_doc insert") t_id = mmdb.insert(task_doc) logger.info(f"Finished parsing with task_id: {t_id}") @@ -195,12 +313,26 @@ def run_task(self, fw_spec): task_doc_clean["orig"]["molecule"]["spin_multiplicity"] = 1 task_doc_clean["output"]["initial_molecule"]["charge"] = 1 task_doc_clean["output"]["initial_molecule"]["spin_multiplicity"] = 1 - task_doc_clean["output"]["initial_molecule"]["sites"] = [{'name': 'H', 'species': [{'element': 'H', 'occu': 1}], 'xyz': [0.0, 0.0, 0.0], 'properties': {}}] + task_doc_clean["output"]["initial_molecule"]["sites"] = [ + { + "name": "H", + "species": [{"element": "H", "occu": 1}], + "xyz": [0.0, 0.0, 0.0], + "properties": {}, + } + ] task_doc_clean["output"]["mulliken"] = [+1.000000] task_doc_clean["output"]["resp"] = [+1.000000] task_doc_clean["output"]["optimized_molecule"]["charge"] = 1 task_doc_clean["output"]["optimized_molecule"]["spin_multiplicity"] = 1 - task_doc_clean["output"]["optimized_molecule"]["sites"] = [{'name': 'H', 'species': [{'element': 'H', 'occu': 1}], 'xyz': [0.0, 0.0, 0.0], 'properties': {}}] + task_doc_clean["output"]["optimized_molecule"]["sites"] = [ + { + "name": "H", + "species": [{"element": "H", "occu": 1}], + "xyz": [0.0, 0.0, 0.0], + "properties": {}, + } + ] task_doc_clean["output"]["final_energy"] = ( task_doc_2["output"]["final_energy"] - task_doc_1["output"]["final_energy"] ) diff --git a/atomate/qchem/firetasks/tests/test_parse_outputs.py b/atomate/qchem/firetasks/tests/test_parse_outputs.py new file mode 100644 index 000000000..8f91b94ed --- /dev/null +++ b/atomate/qchem/firetasks/tests/test_parse_outputs.py @@ -0,0 +1,85 @@ +import os +import shutil +import unittest + +from pymatgen.core import Molecule +from pymatgen.io.qchem.inputs import QCInput + +from atomate.qchem.firetasks.parse_outputs import QChemToDb +from atomate.utils.testing import AtomateTest + +from monty.serialization import loadfn + +__author__ = "Samuel Blau" +__email__ = "samblau1@gmail.com" + +module_dir = os.path.dirname(os.path.abspath(__file__)) + + +class TestParseOutputQChem_grads(AtomateTest): + def setUp(self, lpad=False): + super().setUp(lpad=False) + + def tearDown(self): + pass + + def test_parse_grad_good(self): + my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","parse_grad_good") + ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True) + ft.run_task({}) + task_doc = loadfn(os.path.join(my_calc_dir,"task.json")) + self.assertEqual(task_doc["output"]["final_energy"], -274.6893362188) + self.assertEqual(len(task_doc["output"]["precise_gradients"]), 10) + self.assertEqual(task_doc["output"]["precise_gradients"][0], [0.0090906486788787, 0.016150932052898, 0.0054568671405536]) + self.assertEqual(task_doc["output"]["precise_gradients"][-1], [0.0014495621906601, -0.0018570062958895, 0.0012478282193499]) + os.remove(os.path.join(my_calc_dir, "task.json")) + + def test_parse_grad_131(self): + my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","tmqm_grad_pcm") + ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True) + ft.run_task({}) + task_doc = loadfn(os.path.join(my_calc_dir,"task.json")) + self.assertEqual(task_doc["output"]["final_energy"], -2791.8404057999) + self.assertEqual(len(task_doc["output"]["precise_gradients"]), 25) + self.assertEqual(task_doc["output"]["precise_gradients"][0], [-2.7425178677332305e-05, 1.8017443772144412e-06, -2.3689773769176685e-06]) + self.assertEqual(task_doc["output"]["precise_gradients"][-1], [0.0028753270363098644, -0.000392640066359285, 0.004405091870637312]) + os.remove(os.path.join(my_calc_dir, "task.json")) + + def test_parse_grad_bad(self): + my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","parse_grad_bad") + ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True) + ft.run_task({}) + task_doc = loadfn(os.path.join(my_calc_dir,"task.json")) + self.assertEqual(task_doc["warnings"]["grad_file_missing"], True) + os.remove(os.path.join(my_calc_dir, "task.json")) + + +class TestParseOutputQChem_hess(AtomateTest): + def setUp(self, lpad=False): + os.makedirs(os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch")) + shutil.copyfile( + os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "BUP_scratch", "132.0"), + os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch", "132.0"), + ) + shutil.copyfile( + os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "BUP_scratch", "HESS"), + os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch", "HESS"), + ) + super().setUp(lpad=False) + + def test_parse_hess(self): + my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","freq_save_hess") + ft = QChemToDb(calc_dir=my_calc_dir, parse_hess_file=True) + ft.run_task({}) + task_doc = loadfn(os.path.join(my_calc_dir,"task.json")) + self.assertEqual(task_doc["output"]["final_energy"], -151.3244603665) + self.assertEqual(task_doc["output"]["hess_data"]["scratch/132.0"][0],0.12636293260949633) + self.assertEqual(task_doc["output"]["hess_data"]["scratch/132.0"][-2],-0.2025032138024329) + self.assertEqual(task_doc["output"]["hess_data"]["scratch/HESS"][-2], ' -0.175476533300377 -0.202503213802433 0.205623571433770 \n') + os.remove(os.path.join(my_calc_dir, "task.json")) + + def tearDown(self): + pass + +if __name__ == "__main__": + unittest.main() diff --git a/atomate/qchem/firetasks/tests/test_run_calc.py b/atomate/qchem/firetasks/tests/test_run_calc.py index dcd52fc37..64b32bfda 100644 --- a/atomate/qchem/firetasks/tests/test_run_calc.py +++ b/atomate/qchem/firetasks/tests/test_run_calc.py @@ -543,10 +543,14 @@ def test_RunQChemFake(self): ).data this_out = QCOutput("mol.qout").data for key in ref_out: - try: - self.assertEqual(ref_out[key], this_out[key]) - except ValueError: - np.testing.assert_array_equal(ref_out[key], this_out[key]) + if key == "dipoles": + self.assertEqual(ref_out[key]["total"], this_out[key]["total"]) + np.testing.assert_array_equal(ref_out[key]["dipole"], this_out[key]["dipole"]) + else: + try: + self.assertEqual(ref_out[key], this_out[key]) + except ValueError: + np.testing.assert_array_equal(ref_out[key], this_out[key]) for filename in os.listdir( os.path.join(module_dir, "..", "..", "test_files", "real_run") ): diff --git a/atomate/qchem/firetasks/tests/test_write_inputs.py b/atomate/qchem/firetasks/tests/test_write_inputs.py index 31beb91f9..1f9711781 100644 --- a/atomate/qchem/firetasks/tests/test_write_inputs.py +++ b/atomate/qchem/firetasks/tests/test_write_inputs.py @@ -12,8 +12,8 @@ ) from atomate.utils.testing import AtomateTest -__author__ = "Brandon Wood" -__email__ = "b.wood@berkeley.edu" +__author__ = "Brandon Wood, Samuel Blau" +__email__ = "samblau1@gmail.com" module_dir = os.path.dirname(os.path.abspath(__file__)) @@ -28,6 +28,9 @@ def setUpClass(cls): cls.co_opt_ref_in = QCInput.from_file( os.path.join(module_dir, "..", "..", "test_files", "co_qc.in") ) + cls.co_opt_diff_in = QCInput.from_file( + os.path.join(module_dir, "..", "..", "test_files", "co_qc_diff.in") + ) cls.opt_mol_ref_in = QCInput.from_file( os.path.join(module_dir, "..", "..", "test_files", "to_opt.qin") ) @@ -38,6 +41,12 @@ def setUpClass(cls): cls.opt_mol_smd_ref_in = QCInput.from_file( os.path.join(module_dir, "..", "..", "test_files", "to_opt_smd.qin") ) + cls.v5_ref_in = QCInput.from_file( + os.path.join(module_dir, "..", "..", "test_files", "v5.qin") + ) + cls.v6_ref_in = QCInput.from_file( + os.path.join(module_dir, "..", "..", "test_files", "v6.qin") + ) def setUp(self, lpad=False): super().setUp(lpad=False) @@ -55,6 +64,42 @@ def test_write_input_from_io_set(self): for k, v in self.co_opt_ref_in.as_dict().items(): self.assertEqual(v, test_dict[k]) + def test_write_input_from_io_set_v5_deprecated_params(self): + params = { + "qchem_version": 5, + "basis_set": "def2-svpd", + "dft_rung": 4, + "new_geom_opt": {}, + } + ft = WriteInputFromIOSet( + molecule=self.co_mol, + qchem_input_set="OptSet", + qchem_input_params=params, + write_to_dir=module_dir, + ) + ft.run_task({}) + test_dict = QCInput.from_file(os.path.join(module_dir, "mol.qin")).as_dict() + for k, v in self.v5_ref_in.as_dict().items(): + self.assertEqual(v, test_dict[k]) + + def test_write_input_from_io_set_v6_deprecated_params(self): + params = { + "qchem_version": 6, + "basis_set": "def2-svpd", + "dft_rung": 4, + "new_geom_opt": {}, + } + ft = WriteInputFromIOSet( + molecule=self.co_mol, + qchem_input_set="OptSet", + qchem_input_params=params, + write_to_dir=module_dir, + ) + ft.run_task({}) + test_dict = QCInput.from_file(os.path.join(module_dir, "mol.qin")).as_dict() + for k, v in self.v6_ref_in.as_dict().items(): + self.assertEqual(v, test_dict[k]) + def test_write_input_from_io_set_diff_mol(self): ft = WriteInputFromIOSet(molecule=self.opt_mol, qchem_input_set="OptSet") ft.run_task({}) @@ -106,7 +151,7 @@ def test_write_input(self): "job_type": "opt", "basis": "def2-tzvppd", "max_scf_cycles": 100, - "method": "wB97xd", + "method": "wB97xv", "geom_opt_max_cycles": 200, "gen_scfman": True, "scf_algorithm": "diis", @@ -121,7 +166,7 @@ def test_write_input(self): ft = WriteInput(qc_input=qc_input) ft.run_task({}) test_dict = QCInput.from_file("mol.qin").as_dict() - for k, v in self.co_opt_ref_in.as_dict().items(): + for k, v in self.co_opt_diff_in.as_dict().items(): self.assertEqual(v, test_dict[k]) def test_write_custom_input(self): @@ -130,7 +175,7 @@ def test_write_custom_input(self): "job_type": "opt", "basis": "def2-tzvppd", "max_scf_cycles": 100, - "method": "wB97xd", + "method": "wB97xv", "geom_opt_max_cycles": 200, "gen_scfman": True, "scf_algorithm": "diis", @@ -144,7 +189,7 @@ def test_write_custom_input(self): ft = WriteCustomInput(molecule=mol, rem=rem) ft.run_task({}) test_dict = QCInput.from_file("mol.qin").as_dict() - for k, v in self.co_opt_ref_in.as_dict().items(): + for k, v in self.co_opt_diff_in.as_dict().items(): self.assertEqual(v, test_dict[k]) diff --git a/atomate/qchem/firetasks/write_inputs.py b/atomate/qchem/firetasks/write_inputs.py index 06cef6ed3..4942adf93 100644 --- a/atomate/qchem/firetasks/write_inputs.py +++ b/atomate/qchem/firetasks/write_inputs.py @@ -1,7 +1,9 @@ # This module defines firetasks for writing QChem input files import os - +import shutil +import struct +from monty.io import zopen from fireworks import FiretaskBase, explicit_serialize from pymatgen.analysis.graphs import MoleculeGraph from pymatgen.analysis.local_env import OpenBabelNN @@ -9,14 +11,14 @@ from atomate.utils.utils import load_class -__author__ = "Brandon Wood" +__author__ = "Brandon Wood, Samuel Blau" __copyright__ = "Copyright 2018, The Materials Project" __version__ = "0.1" -__maintainer__ = "Brandon Wood" -__email__ = "b.wood@berkeley.edu" +__maintainer__ = "Samuel Blau" +__email__ = "samblau1@gmail.com" __status__ = "Alpha" __date__ = "5/20/18" -__credits__ = "Sam Blau, Shyam Dwaraknath" +__credits__ = "Shyam Dwaraknath" @explicit_serialize @@ -54,16 +56,53 @@ class WriteInputFromIOSet(FiretaskBase): """ required_params = ["qchem_input_set"] - optional_params = ["molecule", "qchem_input_params", "input_file", "write_to_dir"] + optional_params = [ + "molecule", + "qchem_input_params", + "input_file", + "write_to_dir", + "prev_hess", + ] def run_task(self, fw_spec): input_file = os.path.join( self.get("write_to_dir", ""), self.get("input_file", "mol.qin") ) + # Fix deprecated input parameters + qchem_input_params = self.get("qchem_input_params", {}) + if "new_geom_opt" in qchem_input_params: + geom_opt = qchem_input_params.pop("new_geom_opt") + qchem_input_params["geom_opt"] = geom_opt + + # modify mem_total, if set, based on compute node total memory + if "overwrite_inputs" in qchem_input_params: + if "rem" in qchem_input_params["overwrite_inputs"]: + if "mem_total" in qchem_input_params["overwrite_inputs"]["rem"]: + mem_file = os.path.join(self.get("write_to_dir", ""), "mem_file") + if os.path.exists(mem_file): + shutil.rmtree(mem_file) + os.system("free > " + mem_file) + with open(mem_file) as f: + lines = f.readlines() + mem_total = int(lines[1].split()[1]) + if ( + mem_total + < int( + qchem_input_params["overwrite_inputs"]["rem"][ + "mem_total" + ] + ) + * 1000 + ): + qchem_input_params["overwrite_inputs"]["rem"][ + "mem_total" + ] = str(int(mem_total / 1000) - 20000) + # if a full QChemDictSet object was provided if hasattr(self["qchem_input_set"], "write_file"): qcin = self["qchem_input_set"] + # if a molecule is being passed through fw_spec elif fw_spec.get("prev_calc_molecule"): prev_calc_mol = fw_spec.get("prev_calc_molecule") @@ -92,17 +131,25 @@ def run_task(self, fw_spec): mol = prev_calc_mol qcin_cls = load_class("pymatgen.io.qchem.sets", self["qchem_input_set"]) - qcin = qcin_cls(mol, **self.get("qchem_input_params", {})) + qcin = qcin_cls(mol, **qchem_input_params) # if a molecule is only included as an optional parameter elif self.get("molecule"): qcin_cls = load_class("pymatgen.io.qchem.sets", self["qchem_input_set"]) - qcin = qcin_cls(self.get("molecule"), **self.get("qchem_input_params", {})) + qcin = qcin_cls(self.get("molecule"), **qchem_input_params) # if no molecule is present raise an error else: raise KeyError( "No molecule present, add as an optional param or check fw_spec" ) qcin.write(input_file) + if self.get("prev_hess"): + if self.get("prev_hess") != []: + with open( + os.path.join(os.path.dirname(input_file), "132.0"), mode="wb" + ) as file: + for val in self.get("prev_hess"): + data = struct.pack("d", val) + file.write(data) @explicit_serialize diff --git a/atomate/qchem/fireworks/core.py b/atomate/qchem/fireworks/core.py index ecea7e663..91f438ff0 100644 --- a/atomate/qchem/fireworks/core.py +++ b/atomate/qchem/fireworks/core.py @@ -289,6 +289,7 @@ def __init__( max_cores=max_cores, max_errors=max_errors, job_type="normal", + save_scratch=True, ) ) t.append( @@ -296,6 +297,7 @@ def __init__( db_file=db_file, input_file=input_file, output_file=output_file, + parse_grad_file=True, additional_fields={"task_label": name}, ) ) @@ -630,6 +632,7 @@ def __init__( max_cores=">>max_cores<<", qchem_input_params=None, max_iterations=10, + prev_hess=None, max_molecule_perturb_scale=0.3, linked=True, freq_before_opt=False, @@ -711,6 +714,7 @@ def __init__( qchem_input_set="OptSet", input_file=input_file, qchem_input_params=qchem_input_params, + prev_hess=prev_hess, ) ) @@ -727,6 +731,7 @@ def __init__( linked=linked, freq_before_opt=freq_before_opt, max_errors=max_errors, + save_scratch=True, ) ) t.append( @@ -734,6 +739,7 @@ def __init__( db_file=db_file, input_file=input_file, output_file=output_file, + parse_hess_file=True, additional_fields={ "task_label": name, "special_run_type": "frequency_flattener", diff --git a/atomate/qchem/fireworks/tests/test_core.py b/atomate/qchem/fireworks/tests/test_core.py index 82e8a1fea..8cf591a6b 100644 --- a/atomate/qchem/fireworks/tests/test_core.py +++ b/atomate/qchem/fireworks/tests/test_core.py @@ -465,6 +465,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self): qchem_input_set="OptSet", input_file="mol.qin", qchem_input_params={}, + prev_hess=None, ).as_dict(), ) self.assertEqual( @@ -481,6 +482,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self): linked=True, freq_before_opt=False, max_errors=20, + save_scratch=True, ).as_dict(), ) self.assertEqual( @@ -489,6 +491,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self): db_file=None, input_file="mol.qin", output_file="mol.qout", + parse_hess_file=True, additional_fields={ "task_label": "frequency flattening structure optimization", "special_run_type": "frequency_flattener", @@ -547,6 +550,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self): linked=False, freq_before_opt=True, max_errors=20, + save_scratch=True, ).as_dict(), ) self.assertEqual( @@ -555,6 +559,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self): db_file=db_file, input_file="mol.qin", output_file="mol.qout", + parse_hess_file=True, additional_fields={ "task_label": "special frequency flattening structure optimization", "special_run_type": "frequency_flattener", diff --git a/atomate/qchem/test_files/co_qc.in b/atomate/qchem/test_files/co_qc.in index 53876d87c..0235a15ad 100644 --- a/atomate/qchem/test_files/co_qc.in +++ b/atomate/qchem/test_files/co_qc.in @@ -6,9 +6,9 @@ $end $rem job_type = opt - basis = def2-tzvppd + basis = def2-svpd max_scf_cycles = 100 - method = wB97xd + method = wB97mv geom_opt_max_cycles = 200 gen_scfman = True scf_algorithm = diis diff --git a/atomate/qchem/test_files/co_qc_diff.in b/atomate/qchem/test_files/co_qc_diff.in new file mode 100644 index 000000000..7a62d1a09 --- /dev/null +++ b/atomate/qchem/test_files/co_qc_diff.in @@ -0,0 +1,21 @@ +$molecule + 0 1 + C 0.0000000000 0.0000000000 0.0000000000 + O 1.3000000000 0.0000000000 0.0000000000 +$end + +$rem + job_type = opt + basis = def2-tzvppd + max_scf_cycles = 100 + method = wB97xv + geom_opt_max_cycles = 200 + gen_scfman = True + scf_algorithm = diis + xc_grid = 3 + thresh = 14 + s2thresh = 16 + symmetry = False + sym_ignore = True + resp_charges = True +$end diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin index 224fc7aaf..d5510c605 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin @@ -14,7 +14,7 @@ $end $rem job_type = opt - basis = def2-tzvppd + basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,10 +22,9 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd - ideriv = 1 thresh = 14 s2thresh = 16 scf_guess_always = true diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.freq_0 b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.freq_0 index 622116266..a5821e07d 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.freq_0 +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.freq_0 @@ -14,7 +14,7 @@ $end $rem job_type = freq - basis = def2-tzvppd + basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,7 +22,7 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd ideriv = 1 diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.opt_0 b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.opt_0 index 224fc7aaf..d5510c605 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.opt_0 +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.opt_0 @@ -14,7 +14,7 @@ $end $rem job_type = opt - basis = def2-tzvppd + basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,10 +22,9 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd - ideriv = 1 thresh = 14 s2thresh = 16 scf_guess_always = true diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.orig b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.orig index 224fc7aaf..d5510c605 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.orig +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qin.orig @@ -14,7 +14,7 @@ $end $rem job_type = opt - basis = def2-tzvppd + basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,10 +22,9 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd - ideriv = 1 thresh = 14 s2thresh = 16 scf_guess_always = true diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.freq_0 b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.freq_0 index 08e2d78dd..b6bbd9291 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.freq_0 +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.freq_0 @@ -108,7 +108,7 @@ $end $rem job_type = freq -basis = def2-tzvppd +basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -116,7 +116,7 @@ scf_algorithm = diis resp_charges = true symmetry = false sym_ignore = true -method = wb97xv +method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd ideriv = 1 diff --git a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.opt_0 b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.opt_0 index 48e3af3a1..e5cca875a 100755 --- a/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.opt_0 +++ b/atomate/qchem/test_files/critic_test_files/FFopt/mol.qout.opt_0 @@ -108,7 +108,7 @@ $end $rem job_type = opt -basis = def2-tzvppd +basis = def2-svpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -116,10 +116,9 @@ scf_algorithm = diis resp_charges = true symmetry = false sym_ignore = true -method = wb97xv +method = wb97mv geom_opt_max_cycles = 200 solvent_method = smd -ideriv = 1 thresh = 14 s2thresh = 16 scf_guess_always = true diff --git a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin index cff0e6d5b..f157551b5 100755 --- a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin +++ b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin @@ -14,7 +14,7 @@ $end $rem job_type = sp - basis = def2-tzvppd + basis = def2-tzvpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,9 +22,8 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv solvent_method = smd - ideriv = 1 plots = true make_cube_files = true thresh = 14 diff --git a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin.orig b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin.orig index cff0e6d5b..f157551b5 100755 --- a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin.orig +++ b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qin.orig @@ -14,7 +14,7 @@ $end $rem job_type = sp - basis = def2-tzvppd + basis = def2-tzvpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -22,9 +22,8 @@ $rem resp_charges = true symmetry = false sym_ignore = true - method = wb97xv + method = wb97mv solvent_method = smd - ideriv = 1 plots = true make_cube_files = true thresh = 14 diff --git a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qout b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qout index 686a0abe7..3950b58cd 100755 --- a/atomate/qchem/test_files/critic_test_files/critic_example/mol.qout +++ b/atomate/qchem/test_files/critic_test_files/critic_example/mol.qout @@ -108,7 +108,7 @@ $end $rem job_type = sp -basis = def2-tzvppd +basis = def2-tzvpd max_scf_cycles = 100 gen_scfman = true xc_grid = 3 @@ -116,9 +116,8 @@ scf_algorithm = diis resp_charges = true symmetry = false sym_ignore = true -method = wb97xv +method = wb97mv solvent_method = smd -ideriv = 1 plots = true make_cube_files = true thresh = 14 diff --git a/atomate/qchem/test_files/freq_save_hess/BUP_scratch/132.0 b/atomate/qchem/test_files/freq_save_hess/BUP_scratch/132.0 new file mode 100644 index 000000000..b77e78eb4 Binary files /dev/null and b/atomate/qchem/test_files/freq_save_hess/BUP_scratch/132.0 differ diff --git a/atomate/qchem/test_files/freq_save_hess/BUP_scratch/HESS b/atomate/qchem/test_files/freq_save_hess/BUP_scratch/HESS new file mode 100644 index 000000000..1a6b62627 --- /dev/null +++ b/atomate/qchem/test_files/freq_save_hess/BUP_scratch/HESS @@ -0,0 +1,33 @@ +$hessian +Dimension 12 + 0.126362932609496 + -4.433736872010650E-002 4.803028695314032E-002 + -0.232219060220548 0.103994954971091 0.416818534868519 + -0.123167531732906 5.620157833111076E-002 0.195627375150984 + 0.137538029234560 + 5.610615881394289E-002 -2.601459393545238E-002 -9.539164914755137E-002 + -5.996060628950006E-002 2.620827496924317E-002 + 0.215614248544132 -0.100471300908688 -0.406356673600227 + -0.202878917050539 9.735610631707604E-002 0.405676795542478 + -1.120660716146122E-002 -6.742724595369494E-003 4.943141033484526E-003 + -3.722786556199047E-003 3.996723218112889E-004 -9.222846621205926E-004 + 0.150458723666484 + 4.621054102109451E-003 -1.969311331572267E-005 7.592908052803240E-004 + 4.718238922954899E-004 7.822854599492641E-004 9.346035240281546E-004 + 0.165896170411460 0.223593900083420 + -1.172738217162766E-002 -3.208374969727183E-003 1.948696686335527E-003 + -8.608658002456569E-004 1.108219767547019E-003 -2.029424866889353E-003 + -0.143052788123427 -0.207585064161736 0.196003044584296 + 8.011206286599550E-003 -5.121485015710039E-003 3.164854403636131E-002 + -1.064771094556473E-002 3.454775153766684E-003 -1.181304683159105E-002 + -0.135529329948847 -0.170989048405919 0.155641036095526 + 0.138165834608429 + -1.638984419623026E-002 -2.199599990233876E-002 -9.362596628886355E-003 + 3.287204066181141E-003 -9.759664940144342E-004 2.180591067569924E-003 + -0.159553118137659 -0.224356492429896 0.209685219363836 + 0.172655758267816 0.247328458826990 + 2.833219384811784E-002 -3.152790927580822E-004 -1.241055795519516E-002 + 8.112407699843841E-003 -3.072676937038772E-003 2.709302924727442E-003 + 0.139031931752027 0.205891169832389 -0.195922316403627 + -0.175476533300377 -0.202503213802433 0.205623571433770 +$end diff --git a/atomate/qchem/test_files/freq_save_hess/mol.qin b/atomate/qchem/test_files/freq_save_hess/mol.qin new file mode 100644 index 000000000..9dc0475cc --- /dev/null +++ b/atomate/qchem/test_files/freq_save_hess/mol.qin @@ -0,0 +1,24 @@ +$molecule + 0 1 + O 0.3178678256 -0.1451772019 0.1876900614 + H -0.1270774417 0.0644667196 1.0214927440 + H 2.3658372785 0.0719311463 0.7249943525 + O 1.8971011149 -0.5514399588 1.2982221472 +$end + +$rem +job_type = freq +basis = def2-svpd +max_scf_cycles = 100 +gen_scfman = true +xc_grid = 3 +thresh = 14 +s2thresh = 16 +scf_algorithm = diis +resp_charges = true +symmetry = false +sym_ignore = true +method = wb97xd +geom_opt_max_cycles = 200 +$end + diff --git a/atomate/qchem/test_files/freq_save_hess/mol.qout b/atomate/qchem/test_files/freq_save_hess/mol.qout new file mode 100644 index 000000000..0fe96a9de --- /dev/null +++ b/atomate/qchem/test_files/freq_save_hess/mol.qout @@ -0,0 +1,378 @@ + +Running Job 1 of 1 mol.qin +qchem mol.qin_52896.0 /tmp/scratch/ 0 +/clusterfs/mp/software/qchem6.0/exe/qcprog.exe_s mol.qin_52896.0 /tmp/scratch/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, + G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, + A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, + Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, + K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, + S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, + P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, + Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, + A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, + Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, + Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, + M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, + S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, + J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, + J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, + Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, + E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, + F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, + P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, + W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, + N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, + Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Thu Dec 15 16:04:06 2022 + + Host: +0 + + Scratch files written to /tmp/scratch// + Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM -1 + Processing $rem in /clusterfs/mp/software/qchem6.0/config/preferences: + Processing $rem in /global/home/users/smblau/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +O 0.3178678256 -0.1451772019 0.1876900614 +H -0.1270774417 0.0644667196 1.0214927440 +H 2.3658372785 0.0719311463 0.7249943525 +O 1.8971011149 -0.5514399588 1.2982221472 +$end + +$rem +job_type = freq +basis = def2-svpd +max_scf_cycles = 100 +gen_scfman = true +xc_grid = 3 +thresh = 14 +s2thresh = 16 +scf_algorithm = diis +resp_charges = true +symmetry = false +sym_ignore = true +method = wb97xd +geom_opt_max_cycles = 200 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.3178678256 -0.1451772019 0.1876900614 + 2 H -0.1270774417 0.0644667196 1.0214927440 + 3 H 2.3658372785 0.0719311463 0.7249943525 + 4 O 1.8971011149 -0.5514399588 1.2982221472 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 30.09652920 hartrees + There are 9 alpha and 9 beta electrons + Requested basis set is def2-SVPD + There are 26 shells and 62 basis functions + + Total QAlloc Memory Limit 90000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) H ( 2) H ( 3) + H ( 2) 0.968067 + H ( 3) 2.128382 2.510496 + O ( 4) 1.972893 2.133827 0.967933 + + A cutoff of 1.0D-16 yielded 350 shell pairs + There are 2022 function pairs ( 2300 Cartesian) + Smallest overlap matrix eigenvalue = 2.01E-03 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 18.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-3 standard quadrature grid + Dispersion: Grimme D + using 40 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0204901681 4.72e-02 + 2 -151.3015017030 7.16e-03 + 3 -151.3146839788 5.28e-03 + 4 -151.3243080088 6.05e-04 + 5 -151.3244469478 1.25e-04 + 6 -151.3244546676 1.01e-04 + 7 -151.3244582962 4.64e-05 + 8 -151.3244597391 9.77e-06 + 9 -151.3244601355 4.70e-06 + 10 -151.3244603185 2.21e-06 + 11 -151.3244603641 6.09e-07 + 12 -151.3244603664 1.43e-07 + 13 -151.3244603665 1.55e-08 + 14 -151.3244603665 2.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 135.10s wall 6.00s + SCF energy in the final basis set = -151.3244603665 + Total energy in the final basis set = -151.3244603665 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3588 -19.3588 -1.1255 -1.0589 -0.5862 -0.5646 -0.4842 -0.4510 + -0.4234 + -- Virtual -- + -0.1222 0.0827 0.1154 0.1527 0.1750 0.2015 0.2143 0.2228 + 0.2360 0.2886 0.3385 0.3493 0.3554 0.3909 0.4120 0.4265 + 0.4456 0.5916 0.6022 0.6315 0.6422 0.6640 0.6864 0.7067 + 0.7393 0.7552 0.7573 1.0019 1.0986 1.1949 1.2423 1.2796 + 1.3766 1.4092 1.6193 1.6587 1.7864 1.8186 1.8390 1.9234 + 2.1026 2.3175 2.3334 2.8817 2.8879 2.9317 2.9820 3.0733 + 3.0854 3.0989 3.1367 3.8839 3.9447 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.254771 + 2 H 0.254014 + 3 H 0.254354 + 4 O -0.253596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + Building new vdw surfaces + Merz-Kollman RESP Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.376232 + 2 H 0.376232 + 3 H 0.376232 + 4 O -0.376232 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + Related Dipole Moment = 1.5779 (X 0.0430 Y 1.5054 Z 0.4709) + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0422 Y 1.4003 Z 0.4395 + Tot 1.4682 + Quadrupole Moments (Debye-Ang) + XX -7.9401 XY 1.9973 YY -13.6086 + XZ -1.4461 YZ 1.1560 ZZ -12.5242 + Octopole Moments (Debye-Ang^2) + XXX -26.2850 XXY 8.2404 XYY -15.2730 + YYY 12.4851 XXZ -8.8846 XYZ 1.7822 + YYZ -10.0598 XZZ -17.1274 YZZ 4.8407 + ZZZ -29.3903 + Hexadecapole Moments (Debye-Ang^3) + XXXX -106.7542 XXXY 26.9877 XXYY -31.9150 + XYYY 19.7447 YYYY -23.1999 XXXZ -38.1559 + XXYZ 7.3872 XYYZ -16.4232 YYYZ 12.8770 + XXZZ -40.1638 XYZZ 7.3600 YYZZ -16.4455 + XZZZ -51.0866 YZZZ 12.9596 ZZZZ -76.6697 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 15 0.0724201 + 2 0 15 0.0232720 + 3 0 15 0.0046834 + 4 0 15 0.0010819 + 5 0 15 0.0001259 + 6 9 6 0.0000094 + 7 15 0 0.0000009 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -28.6359773 2.8963214 -7.4835222 + 2 2.8963214 -14.2088420 1.8486353 + 3 -7.4835222 1.8486353 -18.5451812 + Calculating analytic Hessian of the SCF energy +atom: 0 element: 8 +atom: 1 element: 1 +atom: 2 element: 1 +atom: 3 element: 8 + + Direct stationary perturbation theory relativistic correction: + + rels = 0.059961959037 + relv = -0.228451505723 + rel2e = 0.000000000000 + E_rel = -0.168489546686 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -255.34 159.31 850.39 + Force Cnst: 0.5522 0.0160 0.4588 + Red. Mass: 14.3754 1.0694 1.0768 + IR Active: YES YES YES + IR Intens: 0.750 195.504 127.321 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.536 0.146 -0.369 -0.022 -0.039 -0.005 -0.038 -0.009 -0.028 + H -0.173 -0.136 -0.087 0.218 0.669 -0.053 0.588 -0.156 0.348 + H 0.149 -0.172 -0.016 -0.178 0.529 0.432 0.600 -0.107 0.365 + O 0.538 -0.127 0.376 0.019 -0.036 -0.019 -0.036 0.025 -0.017 + TransDip -0.002 -0.026 -0.009 0.015 0.427 0.135 0.309 -0.065 0.175 + + Mode: 4 5 6 + Frequency: 968.68 3875.03 3886.84 + Force Cnst: 0.5784 9.4397 9.4947 + Red. Mass: 1.0462 1.0670 1.0667 + IR Active: YES YES YES + IR Intens: 0.310 125.436 16.361 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.012 0.012 -0.032 0.022 -0.010 -0.041 0.020 -0.009 -0.035 + H 0.608 -0.159 0.332 -0.352 0.165 0.652 -0.300 0.139 0.558 + H -0.605 0.095 -0.343 -0.317 -0.417 0.382 0.370 0.487 -0.449 + O -0.012 -0.008 0.033 0.020 0.026 -0.024 -0.024 -0.030 0.028 + TransDip 0.001 -0.018 -0.003 -0.339 -0.015 0.117 0.030 0.123 0.029 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 13.924 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element H Has Mass 1.00783 + Atom 3 Element H Has Mass 1.00783 + Atom 4 Element O Has Mass 15.99491 + Molecular Mass: 34.005480 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 6.33929 118.74555 122.50377 + X 0.82962 -0.55734 0.03316 + Y -0.19449 -0.23282 0.95287 + Z 0.52335 0.79697 0.30155 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 14.385 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.503 cal/mol.K + Rotational Entropy: 19.161 cal/mol.K + Vibrational Entropy: 2.834 cal/mol.K + + Total Enthalpy: 16.755 kcal/mol + Total Entropy: 58.498 cal/mol.K + Total job time: 24.36s(wall), 371.39s(cpu) + Thu Dec 15 16:04:30 2022 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/atomate/qchem/test_files/gap_force/mol.qin b/atomate/qchem/test_files/gap_force/mol.qin new file mode 100644 index 000000000..545dbbbf6 --- /dev/null +++ b/atomate/qchem/test_files/gap_force/mol.qin @@ -0,0 +1,63 @@ +$molecule + 0 3 + C -3.3499000000 -0.7212000000 3.3379000000 + C -7.6767000000 -0.3488000000 4.2729000000 + C -4.3301000000 0.1660000000 2.5789000000 + C -5.6334000000 0.4285000000 3.3242000000 + C -6.6873000000 -1.6133000000 2.4583000000 + C -5.8881000000 -2.9237000000 2.4888000000 + C -4.3594000000 -2.7850000000 2.4722000000 + C -2.7755000000 -2.8252000000 4.3011000000 + C -3.3707000000 -4.0869000000 5.0349000000 + C -8.2881000000 -1.5188000000 5.1337000000 + H -2.4308000000 -0.8061000000 2.7352000000 + H -7.4754000000 0.4568000000 4.9831000000 + H -3.8421000000 1.1306000000 2.4247000000 + H -5.4007000000 0.9228000000 4.2713000000 + H -6.4879000000 -1.0554000000 1.5372000000 + H -6.1727000000 -3.4800000000 3.4043000000 + H -3.9478000000 -3.7979000000 2.4825000000 + H -2.3127000000 -2.2156000000 5.0824000000 + H -3.0950000000 -0.2340000000 4.2831000000 + H -8.4171000000 -0.0010000000 3.5443000000 + H -4.5319000000 -0.2444000000 1.5905000000 + H -6.2407000000 1.1168000000 2.7154000000 + H -7.7460000000 -1.8874000000 2.4553000000 + H -6.1865000000 -3.5346000000 1.6346000000 + H -4.0209000000 -2.2993000000 1.5513000000 + H -2.0019000000 -3.1404000000 3.5913000000 + Ni -5.5439000000 -2.2436000000 5.0730000000 + N -3.8472000000 -2.0641000000 3.6569000000 + N -6.4244000000 -0.7674000000 3.6409000000 + O -4.4872000000 -3.8515000000 5.5796000000 + O -7.4048000000 -2.2055000000 5.7232000000 + O -2.7302000000 -5.1129000000 5.0455000000 + O -9.4912000000 -1.6247000000 5.1995000000 + O -4.9219000000 -1.3818000000 7.0412000000 + H -5.8008000000 -1.3449000000 7.4422000000 + H -4.5261000000 -2.2072000000 7.3576000000 +$end + +$rem + job_type = force + basis = def2-svpd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = gdm + resp_charges = false + symmetry = false + sym_ignore = true + method = wb97mv + nbo = true + nbo_external = true + ecp = def2-ecp + scf_convergence = 5 + ks_gap_print = true +$end + +$nbo + e2pert = 0.1 +$end diff --git a/atomate/qchem/test_files/gap_force/mol.qin.orig b/atomate/qchem/test_files/gap_force/mol.qin.orig new file mode 100644 index 000000000..545dbbbf6 --- /dev/null +++ b/atomate/qchem/test_files/gap_force/mol.qin.orig @@ -0,0 +1,63 @@ +$molecule + 0 3 + C -3.3499000000 -0.7212000000 3.3379000000 + C -7.6767000000 -0.3488000000 4.2729000000 + C -4.3301000000 0.1660000000 2.5789000000 + C -5.6334000000 0.4285000000 3.3242000000 + C -6.6873000000 -1.6133000000 2.4583000000 + C -5.8881000000 -2.9237000000 2.4888000000 + C -4.3594000000 -2.7850000000 2.4722000000 + C -2.7755000000 -2.8252000000 4.3011000000 + C -3.3707000000 -4.0869000000 5.0349000000 + C -8.2881000000 -1.5188000000 5.1337000000 + H -2.4308000000 -0.8061000000 2.7352000000 + H -7.4754000000 0.4568000000 4.9831000000 + H -3.8421000000 1.1306000000 2.4247000000 + H -5.4007000000 0.9228000000 4.2713000000 + H -6.4879000000 -1.0554000000 1.5372000000 + H -6.1727000000 -3.4800000000 3.4043000000 + H -3.9478000000 -3.7979000000 2.4825000000 + H -2.3127000000 -2.2156000000 5.0824000000 + H -3.0950000000 -0.2340000000 4.2831000000 + H -8.4171000000 -0.0010000000 3.5443000000 + H -4.5319000000 -0.2444000000 1.5905000000 + H -6.2407000000 1.1168000000 2.7154000000 + H -7.7460000000 -1.8874000000 2.4553000000 + H -6.1865000000 -3.5346000000 1.6346000000 + H -4.0209000000 -2.2993000000 1.5513000000 + H -2.0019000000 -3.1404000000 3.5913000000 + Ni -5.5439000000 -2.2436000000 5.0730000000 + N -3.8472000000 -2.0641000000 3.6569000000 + N -6.4244000000 -0.7674000000 3.6409000000 + O -4.4872000000 -3.8515000000 5.5796000000 + O -7.4048000000 -2.2055000000 5.7232000000 + O -2.7302000000 -5.1129000000 5.0455000000 + O -9.4912000000 -1.6247000000 5.1995000000 + O -4.9219000000 -1.3818000000 7.0412000000 + H -5.8008000000 -1.3449000000 7.4422000000 + H -4.5261000000 -2.2072000000 7.3576000000 +$end + +$rem + job_type = force + basis = def2-svpd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = gdm + resp_charges = false + symmetry = false + sym_ignore = true + method = wb97mv + nbo = true + nbo_external = true + ecp = def2-ecp + scf_convergence = 5 + ks_gap_print = true +$end + +$nbo + e2pert = 0.1 +$end diff --git a/atomate/qchem/test_files/gap_force/mol.qout b/atomate/qchem/test_files/gap_force/mol.qout new file mode 100644 index 000000000..220b32031 --- /dev/null +++ b/atomate/qchem/test_files/gap_force/mol.qout @@ -0,0 +1,181995 @@ + +Running Job 1 of 1 mol.qin +qchem mol.qin_174176.0 /tmp/scratch/ 0 +/clusterfs/mp/software/qchem6.0/exe/qcprog.exe_s mol.qin_174176.0 /tmp/scratch/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, + G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, + A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, + Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, + K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, + S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, + P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, + Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, + A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, + Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, + Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, + M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, + S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, + J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, + J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, + Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, + E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, + F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, + P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, + W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, + N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, + Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Dec 23 16:05:50 2022 + + Host: +0 + + Scratch files written to /tmp/scratch// + Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM -1 + Processing $rem in /clusterfs/mp/software/qchem6.0/config/preferences: + Processing $rem in /global/home/users/smblau/.qchemrc: + + Checking the input file for inconsistencies... ...done. + Reading auxiliary files from /clusterfs/mp/software/qchem6.0/qcaux (QCAUX) + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 3 +C -3.3499000000 -0.7212000000 3.3379000000 +C -7.6767000000 -0.3488000000 4.2729000000 +C -4.3301000000 0.1660000000 2.5789000000 +C -5.6334000000 0.4285000000 3.3242000000 +C -6.6873000000 -1.6133000000 2.4583000000 +C -5.8881000000 -2.9237000000 2.4888000000 +C -4.3594000000 -2.7850000000 2.4722000000 +C -2.7755000000 -2.8252000000 4.3011000000 +C -3.3707000000 -4.0869000000 5.0349000000 +C -8.2881000000 -1.5188000000 5.1337000000 +H -2.4308000000 -0.8061000000 2.7352000000 +H -7.4754000000 0.4568000000 4.9831000000 +H -3.8421000000 1.1306000000 2.4247000000 +H -5.4007000000 0.9228000000 4.2713000000 +H -6.4879000000 -1.0554000000 1.5372000000 +H -6.1727000000 -3.4800000000 3.4043000000 +H -3.9478000000 -3.7979000000 2.4825000000 +H -2.3127000000 -2.2156000000 5.0824000000 +H -3.0950000000 -0.2340000000 4.2831000000 +H -8.4171000000 -0.0010000000 3.5443000000 +H -4.5319000000 -0.2444000000 1.5905000000 +H -6.2407000000 1.1168000000 2.7154000000 +H -7.7460000000 -1.8874000000 2.4553000000 +H -6.1865000000 -3.5346000000 1.6346000000 +H -4.0209000000 -2.2993000000 1.5513000000 +H -2.0019000000 -3.1404000000 3.5913000000 +Ni -5.5439000000 -2.2436000000 5.0730000000 +N -3.8472000000 -2.0641000000 3.6569000000 +N -6.4244000000 -0.7674000000 3.6409000000 +O -4.4872000000 -3.8515000000 5.5796000000 +O -7.4048000000 -2.2055000000 5.7232000000 +O -2.7302000000 -5.1129000000 5.0455000000 +O -9.4912000000 -1.6247000000 5.1995000000 +O -4.9219000000 -1.3818000000 7.0412000000 +H -5.8008000000 -1.3449000000 7.4422000000 +H -4.5261000000 -2.2072000000 7.3576000000 +$end + +$rem +job_type = force +basis = def2-svpd +max_scf_cycles = 100 +gen_scfman = true +xc_grid = 3 +thresh = 14 +s2thresh = 16 +scf_algorithm = gdm +resp_charges = false +symmetry = false +sym_ignore = true +method = wb97mv +nbo = true +nbo_external = true +ecp = def2-ecp +scf_convergence = 5 +ks_gap_print = true +$end + +$nbo +e2pert = 0.1 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C -3.3499000000 -0.7212000000 3.3379000000 + 2 C -7.6767000000 -0.3488000000 4.2729000000 + 3 C -4.3301000000 0.1660000000 2.5789000000 + 4 C -5.6334000000 0.4285000000 3.3242000000 + 5 C -6.6873000000 -1.6133000000 2.4583000000 + 6 C -5.8881000000 -2.9237000000 2.4888000000 + 7 C -4.3594000000 -2.7850000000 2.4722000000 + 8 C -2.7755000000 -2.8252000000 4.3011000000 + 9 C -3.3707000000 -4.0869000000 5.0349000000 + 10 C -8.2881000000 -1.5188000000 5.1337000000 + 11 H -2.4308000000 -0.8061000000 2.7352000000 + 12 H -7.4754000000 0.4568000000 4.9831000000 + 13 H -3.8421000000 1.1306000000 2.4247000000 + 14 H -5.4007000000 0.9228000000 4.2713000000 + 15 H -6.4879000000 -1.0554000000 1.5372000000 + 16 H -6.1727000000 -3.4800000000 3.4043000000 + 17 H -3.9478000000 -3.7979000000 2.4825000000 + 18 H -2.3127000000 -2.2156000000 5.0824000000 + 19 H -3.0950000000 -0.2340000000 4.2831000000 + 20 H -8.4171000000 -0.0010000000 3.5443000000 + 21 H -4.5319000000 -0.2444000000 1.5905000000 + 22 H -6.2407000000 1.1168000000 2.7154000000 + 23 H -7.7460000000 -1.8874000000 2.4553000000 + 24 H -6.1865000000 -3.5346000000 1.6346000000 + 25 H -4.0209000000 -2.2993000000 1.5513000000 + 26 H -2.0019000000 -3.1404000000 3.5913000000 + 27 Ni -5.5439000000 -2.2436000000 5.0730000000 + 28 N -3.8472000000 -2.0641000000 3.6569000000 + 29 N -6.4244000000 -0.7674000000 3.6409000000 + 30 O -4.4872000000 -3.8515000000 5.5796000000 + 31 O -7.4048000000 -2.2055000000 5.7232000000 + 32 O -2.7302000000 -5.1129000000 5.0455000000 + 33 O -9.4912000000 -1.6247000000 5.1995000000 + 34 O -4.9219000000 -1.3818000000 7.0412000000 + 35 H -5.8008000000 -1.3449000000 7.4422000000 + 36 H -4.5261000000 -2.2072000000 7.3576000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 2063.92360402 hartrees + There are 81 alpha and 79 beta electrons + Requested basis set is def2-SVPD + There are 225 shells and 533 basis functions + + Total QAlloc Memory Limit 90000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + A cutoff of 1.0D-16 yielded 24013 shell pairs + There are 135509 function pairs ( 156145 Cartesian) + Smallest overlap matrix eigenvalue = 2.06E-05 + + Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = -0.0000000104 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 160.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1500 Hartree-Fock + 1.0000 wB97M-V + LR-HF + Correlation: 1.0000 wB97M-V + Using SG-3 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + using 40 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using Roothaan-Hall, GDM + SCF converges when RMS gradient is below 1.0e-05 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -2389.5587515335 1.36e-02 Roothaan Step + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -2384.1199956588 4.57e-01 Descent step + 2 -2384.5371572633 1.22e-01 Descent step + 3 -2384.7073310357 1.09e-01 Dog-leg BFGS step + 4 -2384.7717777643 1.80e-02 Normal BFGS step + 5 -2384.7867277175 2.53e-02 Normal BFGS step + 6 -2384.7899301824 1.33e-02 Normal BFGS step + 7 -2384.7906204178 1.01e-02 Normal BFGS step + 8 -2384.7910492270 8.56e-03 Normal BFGS step + 9 -2384.7913218563 5.83e-03 Normal BFGS step + 10 -2384.7915250553 3.02e-03 Normal BFGS step + 11 -2384.7916353464 1.47e-03 Normal BFGS step + 12 -2384.7916576838 1.11e-03 Normal BFGS step + 13 -2384.7916651178 8.68e-04 Normal BFGS step + 14 -2384.7916689847 5.15e-04 Normal BFGS step + 15 -2384.7916708598 2.43e-04 Normal BFGS step + 16 -2384.7916716012 2.02e-04 Normal BFGS step + 17 -2384.7916719638 2.66e-04 Normal BFGS step + 18 -2384.7916722006 2.80e-04 Normal BFGS step + 19 -2384.7916725733 2.53e-04 Normal BFGS step + 20 -2384.7916730743 1.39e-04 Normal BFGS step + 21 -2384.7916732682 7.06e-05 Normal BFGS step + 22 -2384.7916733279 3.53e-05 Normal BFGS step + 23 -2384.7916733396 3.09e-05 Normal BFGS step + 24 -2384.7916733449 2.68e-05 Normal BFGS step + 25 -2384.7916733507 1.96e-05 Normal BFGS step + 26 -2384.7916733564 1.34e-05 Normal BFGS step + 27 -2384.7916733597 1.20e-05 Normal BFGS step + 28 -2384.7916733609 6.73e-06 Convergence criterion met + --------------------------------------- + SCF time: CPU 18950.92s wall 581.00s + = 2.003748910 + SCF energy in the final basis set = -2384.7916733609 + Total energy in the final basis set = -2384.7916733609 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +******** -36.1597 -31.4964 -31.4945 -31.4862 -19.4174 -19.3301 -19.3299 +-19.2987 -19.2983 -14.5871 -14.5863 -10.4635 -10.4632 -10.4290 -10.4290 +-10.4288 -10.4285 -10.4077 -10.4041 -10.4036 -10.4027 -4.3153 -2.8871 + -2.8837 -2.8667 -1.1898 -1.1782 -1.1776 -1.1120 -1.0952 -1.0888 + -1.0857 -0.9578 -0.9317 -0.8668 -0.8568 -0.8212 -0.7732 -0.7552 + -0.7182 -0.7019 -0.6696 -0.6597 -0.6560 -0.6395 -0.6353 -0.6266 + -0.6241 -0.6060 -0.5953 -0.5923 -0.5814 -0.5644 -0.5590 -0.5584 + -0.5462 -0.5412 -0.5371 -0.5351 -0.5256 -0.5197 -0.5165 -0.5128 + -0.5067 -0.5014 -0.4973 -0.4892 -0.4874 -0.4839 -0.4745 -0.4707 + -0.4689 -0.4233 -0.3913 -0.3841 -0.3790 -0.3771 -0.3621 -0.3472 + -0.3393 + -- Virtual -- + 0.0171 0.0378 0.0495 0.0531 0.0643 0.0742 0.0760 0.0833 + 0.0846 0.1008 0.1054 0.1098 0.1122 0.1160 0.1173 0.1216 + 0.1224 0.1272 0.1315 0.1435 0.1459 0.1511 0.1522 0.1583 + 0.1619 0.1646 0.1781 0.1807 0.1819 0.1892 0.1948 0.1988 + 0.2019 0.2070 0.2121 0.2171 0.2190 0.2225 0.2233 0.2264 + 0.2381 0.2391 0.2448 0.2514 0.2533 0.2588 0.2608 0.2641 + 0.2715 0.2786 0.2811 0.2852 0.2926 0.2934 0.2961 0.2990 + 0.3016 0.3056 0.3108 0.3174 0.3190 0.3211 0.3312 0.3333 + 0.3359 0.3375 0.3442 0.3484 0.3522 0.3558 0.3590 0.3639 + 0.3664 0.3717 0.3741 0.3774 0.3835 0.3871 0.3889 0.3935 + 0.3958 0.3989 0.4034 0.4056 0.4093 0.4170 0.4181 0.4214 + 0.4250 0.4257 0.4275 0.4307 0.4406 0.4415 0.4438 0.4469 + 0.4524 0.4551 0.4577 0.4642 0.4683 0.4721 0.4737 0.4796 + 0.4835 0.4916 0.4938 0.4951 0.5030 0.5040 0.5053 0.5154 + 0.5179 0.5214 0.5235 0.5283 0.5314 0.5339 0.5372 0.5444 + 0.5479 0.5503 0.5524 0.5554 0.5662 0.5704 0.5734 0.5789 + 0.5823 0.5858 0.5905 0.5930 0.5957 0.5985 0.6023 0.6072 + 0.6092 0.6136 0.6187 0.6208 0.6239 0.6250 0.6392 0.6427 + 0.6459 0.6494 0.6508 0.6540 0.6567 0.6604 0.6637 0.6697 + 0.6705 0.6790 0.6837 0.6849 0.6918 0.6954 0.6978 0.7043 + 0.7082 0.7141 0.7182 0.7204 0.7256 0.7279 0.7383 0.7415 + 0.7459 0.7493 0.7525 0.7564 0.7581 0.7625 0.7660 0.7734 + 0.7811 0.7841 0.7981 0.8046 0.8130 0.8154 0.8217 0.8240 + 0.8308 0.8375 0.8482 0.8520 0.8575 0.8605 0.8668 0.8723 + 0.8746 0.8838 0.8933 0.8953 0.9012 0.9058 0.9128 0.9294 + 0.9366 0.9426 0.9476 0.9497 0.9549 0.9720 0.9794 0.9852 + 0.9925 0.9986 1.0024 1.0056 1.0114 1.0141 1.0345 1.0415 + 1.0435 1.0502 1.0586 1.0735 1.0771 1.0878 1.0953 1.1006 + 1.1052 1.1165 1.1238 1.1275 1.1322 1.1386 1.1433 1.1501 + 1.1547 1.1567 1.1611 1.1762 1.1865 1.1873 1.1937 1.2034 + 1.2123 1.2258 1.2356 1.2416 1.2560 1.2689 1.2766 1.2802 + 1.2840 1.2965 1.3158 1.3253 1.3446 1.3500 1.3600 1.3676 + 1.3913 1.4151 1.4355 1.4402 1.4696 1.4783 1.4930 1.4995 + 1.5039 1.5128 1.5249 1.5461 1.5541 1.5589 1.5716 1.5854 + 1.5925 1.6102 1.6187 1.6482 1.6585 1.6697 1.6848 1.7003 + 1.7022 1.7074 1.7193 1.7234 1.7280 1.7514 1.7515 1.7563 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3.2586 3.2721 3.2810 3.2904 3.3022 3.3142 3.3608 + 3.3737 3.4181 3.4399 3.4438 3.4772 3.4907 3.5157 3.5844 + 3.5846 3.7415 3.8714 3.8762 4.0286 4.0420 4.1355 5.6074 + 5.6501 5.6539 5.6687 5.6960 5.7147 5.7413 + + --- Generalized Kohn-Sham gap (hartrees) --- + Alpha HOMO Eigenvalue = -0.3393040 + Beta HOMO Eigenvalue = -0.3458518 + HOMO Eigenvalue = -0.3393040 + + Alpha LUMO Eigenvalue = 0.0171067 + Beta LUMO Eigenvalue = -0.0105686 + LUMO Eigenvalue = -0.0105686 + + HOMO-Alpha LUMO gap = 0.3564107 + HOMO-Beta LUMO gap = 0.3287354 + KS gap = 0.3287354 + + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.708358 -0.005848 + 2 C 0.570810 -0.003580 + 3 C 0.487540 0.002078 + 4 C 0.694924 -0.005986 + 5 C 0.856625 0.000040 + 6 C 0.321712 0.023151 + 7 C 0.853286 0.000310 + 8 C 0.647938 -0.003406 + 9 C 0.835703 -0.001807 + 10 C 0.824721 -0.001216 + 11 H -0.140314 0.003126 + 12 H -0.202463 0.000862 + 13 H -0.471264 -0.000576 + 14 H -0.108192 0.001687 + 15 H 0.005828 -0.000365 + 16 H 0.239902 -0.006771 + 17 H -0.239262 0.001625 + 18 H -0.250478 0.000947 + 19 H -0.111143 0.001707 + 20 H -0.051229 0.001783 + 21 H 0.147862 -0.000086 + 22 H -0.141013 0.003109 + 23 H -0.239102 0.001646 + 24 H -0.459036 -0.000710 + 25 H -0.003586 -0.000038 + 26 H -0.067775 0.001687 + 27 Ni 0.629792 1.806089 + 28 N -1.402212 0.040858 + 29 N -1.376992 0.040978 + 30 O -0.784423 0.035457 + 31 O -0.738246 0.033002 + 32 O -0.575842 0.000470 + 33 O -0.589586 0.001608 + 34 O -0.339863 0.032542 + 35 H 0.229009 -0.002115 + 36 H 0.238011 -0.002261 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 4.0212 Y 8.0602 Z -5.5279 + Tot 10.5686 + Quadrupole Moments (Debye-Ang) + XX -193.8539 XY -38.1184 YY -162.9351 + XZ 52.1610 YZ 52.3411 ZZ -150.7104 + Octopole Moments (Debye-Ang^2) + XXX 2901.9335 XXY 511.5832 XYY 785.1799 + YYY 947.4182 XXZ -1090.8862 XYZ -264.5965 + YYZ -774.9974 XZZ 934.7409 YZZ 504.7432 + ZZZ -1599.3883 + Hexadecapole Moments (Debye-Ang^3) + XXXX -34534.7926 XXXY -5944.2803 XXYY -5292.2571 + XYYY -4107.2814 YYYY -5697.8133 XXXZ 14694.1228 + XXYZ 2945.8204 XYYZ 3757.7385 YYYZ 4601.4584 + XXZZ -9520.0019 XYZZ -2569.6988 YYZZ -4557.8157 + XZZZ 9383.9232 YZZZ 4359.9620 ZZZZ -13762.1794 + ----------------------------------------------------------------- + + Begin NBO analysis for the ground state + + External NBO calculation is requested + (Requires separate installation of the NBO6 or NBO7 program) + i= 1 atno= 6 znuc= 6 + i= 2 atno= 6 znuc= 6 + i= 3 atno= 6 znuc= 6 + i= 4 atno= 6 znuc= 6 + i= 5 atno= 6 znuc= 6 + i= 6 atno= 6 znuc= 6 + i= 7 atno= 6 znuc= 6 + i= 8 atno= 6 znuc= 6 + i= 9 atno= 6 znuc= 6 + i= 10 atno= 6 znuc= 6 + i= 11 atno= 1 znuc= 1 + i= 12 atno= 1 znuc= 1 + i= 13 atno= 1 znuc= 1 + i= 14 atno= 1 znuc= 1 + i= 15 atno= 1 znuc= 1 + i= 16 atno= 1 znuc= 1 + i= 17 atno= 1 znuc= 1 + i= 18 atno= 1 znuc= 1 + i= 19 atno= 1 znuc= 1 + i= 20 atno= 1 znuc= 1 + i= 21 atno= 1 znuc= 1 + i= 22 atno= 1 znuc= 1 + i= 23 atno= 1 znuc= 1 + i= 24 atno= 1 znuc= 1 + i= 25 atno= 1 znuc= 1 + i= 26 atno= 1 znuc= 1 + i= 27 atno= 28 znuc= 28 + i= 28 atno= 7 znuc= 7 + i= 29 atno= 7 znuc= 7 + i= 30 atno= 8 znuc= 8 + i= 31 atno= 8 znuc= 8 + i= 32 atno= 8 znuc= 8 + i= 33 atno= 8 znuc= 8 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-0.14107076 + 507 -0.04796776 -0.03082147 -0.21612455 + 508 0.01792536 0.01917297 -0.00479166 + 509 -0.00553630 0.00227140 0.02311060 + 510 -0.01545588 0.00096680 -0.01392049 + 511 -0.04393736 0.02210986 0.00668167 + 512 0.03148430 -0.03751741 -0.00660976 + 513 -0.05172363 0.03703437 0.03243535 + 514 0.06164166 0.05199387 0.06426211 + 515 -0.00001253 0.03105391 0.17236817 + 516 0.04793062 0.03146193 0.12794781 + 517 0.11785010 0.02991466 -0.03534111 + 518 0.34134438 -0.31972440 0.03590684 + 519 0.26071883 -0.32897118 0.14869383 + 520 0.19826930 -0.30502334 0.05554591 + 521 -0.02238245 -0.03916085 -0.01107136 + 522 -0.12245567 0.12820730 -0.09565282 + 523 0.08863893 -0.26309987 0.13593822 + 524 -0.00716020 -0.02256603 -0.08059748 + 525 -0.14405859 0.12569520 -0.19084124 + 526 0.10854589 -0.20211383 0.08165081 + 527 0.20458741 -0.29209120 0.20345506 + 528 -0.07712443 0.10377630 -0.03952238 + 529 0.10386863 -0.23824935 0.07413537 + 530 -0.04112496 0.07721399 -0.06173188 + 531 -0.06833932 0.15530133 -0.08678788 + 532 0.15530133 -0.23554757 0.03973140 + 533 -0.08678788 0.03973140 -0.15225727 + itmp= 123456789 -987654321 + + *********************************** NBO 7.0 *********************************** + N A T U R A L A T O M I C O R B I T A L A N D + N A T U R A L B O N D O R B I T A L A N A L Y S I S + *************************** Igor Alabugin (I101553) *************************** + (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.10 (8-Feb-2021)] as: + + NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, + J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, + C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, + University of Wisconsin, Madison, WI (2018) + + /E2PERT / : Print perturbative analysis of NBO Fock matrix + Print threshold set to 0.1 + nat= 36 + NBas= 533 + iopen= 1 + escf= -2384.79167336094 + sending 284622 elements + + Job title: unknown + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Spin + ----------------------------------------------------- + 1 C 1 s Cor( 1s) 1.99995 0.00000 + 2 C 1 s Val( 2s) 0.99926 -0.00032 + 3 C 1 s Ryd( 4s) 0.00160 -0.00002 + 4 C 1 s Ryd( 3s) 0.00010 0.00000 + 5 C 1 px Val( 2p) 1.12688 -0.00038 + 6 C 1 px Ryd( 3p) 0.00427 -0.00001 + 7 C 1 py Val( 2p) 0.88047 -0.00124 + 8 C 1 py Ryd( 3p) 0.00241 -0.00006 + 9 C 1 pz Val( 2p) 1.20075 -0.00038 + 10 C 1 pz Ryd( 3p) 0.00487 0.00002 + 11 C 1 dxy Ryd( 3d) 0.00114 0.00000 + 12 C 1 dxy Ryd( 4d) 0.00073 0.00001 + 13 C 1 dxz Ryd( 3d) 0.00110 -0.00004 + 14 C 1 dxz Ryd( 4d) 0.00089 0.00001 + 15 C 1 dyz Ryd( 3d) 0.00062 0.00000 + 16 C 1 dyz Ryd( 4d) 0.00083 0.00001 + 17 C 1 dx2y2 Ryd( 3d) 0.00111 -0.00001 + 18 C 1 dx2y2 Ryd( 4d) 0.00094 0.00001 + 19 C 1 dz2 Ryd( 3d) 0.00113 -0.00001 + 20 C 1 dz2 Ryd( 4d) 0.00071 0.00000 + + 21 C 2 s Cor( 1s) 1.99995 0.00000 + 22 C 2 s Val( 2s) 1.05249 -0.00025 + 23 C 2 s Ryd( 4s) 0.00206 -0.00003 + 24 C 2 s Ryd( 3s) 0.00019 0.00000 + 25 C 2 px Val( 2p) 0.94429 -0.00079 + 26 C 2 px Ryd( 3p) 0.00653 0.00004 + 27 C 2 py Val( 2p) 1.17682 -0.00020 + 28 C 2 py Ryd( 3p) 0.00458 0.00001 + 29 C 2 pz Val( 2p) 1.14623 -0.00044 + 30 C 2 pz Ryd( 3p) 0.00269 0.00008 + 31 C 2 dxy Ryd( 3d) 0.00106 -0.00001 + 32 C 2 dxy Ryd( 4d) 0.00053 0.00001 + 33 C 2 dxz Ryd( 3d) 0.00202 -0.00006 + 34 C 2 dxz Ryd( 4d) 0.00088 0.00001 + 35 C 2 dyz Ryd( 3d) 0.00123 0.00001 + 36 C 2 dyz Ryd( 4d) 0.00095 0.00000 + 37 C 2 dx2y2 Ryd( 3d) 0.00224 -0.00002 + 38 C 2 dx2y2 Ryd( 4d) 0.00075 0.00000 + 39 C 2 dz2 Ryd( 3d) 0.00062 0.00000 + 40 C 2 dz2 Ryd( 4d) 0.00038 0.00001 + + 41 C 3 s Cor( 1s) 1.99995 0.00000 + 42 C 3 s Val( 2s) 1.02110 -0.00003 + 43 C 3 s Ryd( 4s) 0.00075 0.00000 + 44 C 3 s Ryd( 3s) 0.00008 0.00000 + 45 C 3 px Val( 2p) 1.07339 0.00012 + 46 C 3 px Ryd( 3p) 0.00190 0.00001 + 47 C 3 py Val( 2p) 1.20029 0.00007 + 48 C 3 py Ryd( 3p) 0.00404 0.00000 + 49 C 3 pz Val( 2p) 1.16559 0.00000 + 50 C 3 pz Ryd( 3p) 0.00153 0.00000 + 51 C 3 dxy Ryd( 3d) 0.00087 0.00000 + 52 C 3 dxy Ryd( 4d) 0.00062 0.00000 + 53 C 3 dxz Ryd( 3d) 0.00211 0.00001 + 54 C 3 dxz Ryd( 4d) 0.00039 0.00000 + 55 C 3 dyz Ryd( 3d) 0.00166 0.00000 + 56 C 3 dyz Ryd( 4d) 0.00039 0.00000 + 57 C 3 dx2y2 Ryd( 3d) 0.00108 0.00000 + 58 C 3 dx2y2 Ryd( 4d) 0.00042 0.00000 + 59 C 3 dz2 Ryd( 3d) 0.00030 0.00000 + 60 C 3 dz2 Ryd( 4d) 0.00081 0.00000 + + 61 C 4 s Cor( 1s) 1.99995 0.00000 + 62 C 4 s Val( 2s) 0.99941 -0.00033 + 63 C 4 s Ryd( 4s) 0.00157 -0.00002 + 64 C 4 s Ryd( 3s) 0.00011 0.00000 + 65 C 4 px Val( 2p) 1.03790 -0.00090 + 66 C 4 px Ryd( 3p) 0.00313 -0.00002 + 67 C 4 py Val( 2p) 0.96781 -0.00059 + 68 C 4 py Ryd( 3p) 0.00342 -0.00003 + 69 C 4 pz Val( 2p) 1.20162 -0.00037 + 70 C 4 pz Ryd( 3p) 0.00483 0.00004 + 71 C 4 dxy Ryd( 3d) 0.00142 -0.00001 + 72 C 4 dxy Ryd( 4d) 0.00106 0.00000 + 73 C 4 dxz Ryd( 3d) 0.00083 -0.00001 + 74 C 4 dxz Ryd( 4d) 0.00068 0.00000 + 75 C 4 dyz Ryd( 3d) 0.00086 -0.00005 + 76 C 4 dyz Ryd( 4d) 0.00106 0.00002 + 77 C 4 dx2y2 Ryd( 3d) 0.00087 0.00000 + 78 C 4 dx2y2 Ryd( 4d) 0.00062 0.00001 + 79 C 4 dz2 Ryd( 3d) 0.00117 -0.00002 + 80 C 4 dz2 Ryd( 4d) 0.00071 0.00000 + + 81 C 5 s Cor( 1s) 1.99995 0.00000 + 82 C 5 s Val( 2s) 1.00378 -0.00034 + 83 C 5 s Ryd( 4s) 0.00183 -0.00003 + 84 C 5 s Ryd( 3s) 0.00013 0.00001 + 85 C 5 px Val( 2p) 1.20718 -0.00032 + 86 C 5 px Ryd( 3p) 0.00542 0.00001 + 87 C 5 py Val( 2p) 1.01416 -0.00094 + 88 C 5 py Ryd( 3p) 0.00240 0.00000 + 89 C 5 pz Val( 2p) 0.99733 -0.00075 + 90 C 5 pz Ryd( 3p) 0.00324 0.00004 + 91 C 5 dxy Ryd( 3d) 0.00188 0.00000 + 92 C 5 dxy Ryd( 4d) 0.00066 0.00000 + 93 C 5 dxz Ryd( 3d) 0.00086 0.00000 + 94 C 5 dxz Ryd( 4d) 0.00033 0.00000 + 95 C 5 dyz Ryd( 3d) 0.00093 0.00000 + 96 C 5 dyz Ryd( 4d) 0.00126 0.00000 + 97 C 5 dx2y2 Ryd( 3d) 0.00070 0.00000 + 98 C 5 dx2y2 Ryd( 4d) 0.00086 0.00002 + 99 C 5 dz2 Ryd( 3d) 0.00154 -0.00001 + 100 C 5 dz2 Ryd( 4d) 0.00104 0.00001 + + 101 C 6 s Cor( 1s) 1.99995 0.00000 + 102 C 6 s Val( 2s) 1.03269 0.00223 + 103 C 6 s Ryd( 4s) 0.00086 -0.00008 + 104 C 6 s Ryd( 3s) 0.00014 0.00000 + 105 C 6 px Val( 2p) 1.05382 0.00295 + 106 C 6 px Ryd( 3p) 0.00192 0.00000 + 107 C 6 py Val( 2p) 1.11939 0.00246 + 108 C 6 py Ryd( 3p) 0.00303 0.00003 + 109 C 6 pz Val( 2p) 1.25377 0.00537 + 110 C 6 pz Ryd( 3p) 0.00671 -0.00005 + 111 C 6 dxy Ryd( 3d) 0.00142 0.00000 + 112 C 6 dxy Ryd( 4d) 0.00036 0.00000 + 113 C 6 dxz Ryd( 3d) 0.00098 -0.00003 + 114 C 6 dxz Ryd( 4d) 0.00036 0.00000 + 115 C 6 dyz Ryd( 3d) 0.00077 0.00000 + 116 C 6 dyz Ryd( 4d) 0.00100 0.00001 + 117 C 6 dx2y2 Ryd( 3d) 0.00217 0.00000 + 118 C 6 dx2y2 Ryd( 4d) 0.00039 0.00000 + 119 C 6 dz2 Ryd( 3d) 0.00283 0.00003 + 120 C 6 dz2 Ryd( 4d) 0.00050 0.00001 + + 121 C 7 s Cor( 1s) 1.99995 0.00000 + 122 C 7 s Val( 2s) 1.00401 -0.00037 + 123 C 7 s Ryd( 4s) 0.00186 -0.00004 + 124 C 7 s Ryd( 3s) 0.00014 0.00000 + 125 C 7 px Val( 2p) 1.05239 -0.00102 + 126 C 7 px Ryd( 3p) 0.00174 -0.00001 + 127 C 7 py Val( 2p) 1.16993 -0.00029 + 128 C 7 py Ryd( 3p) 0.00612 0.00002 + 129 C 7 pz Val( 2p) 0.99734 -0.00082 + 130 C 7 pz Ryd( 3p) 0.00340 0.00002 + 131 C 7 dxy Ryd( 3d) 0.00094 0.00000 + 132 C 7 dxy Ryd( 4d) 0.00064 0.00001 + 133 C 7 dxz Ryd( 3d) 0.00101 0.00000 + 134 C 7 dxz Ryd( 4d) 0.00068 0.00000 + 135 C 7 dyz Ryd( 3d) 0.00080 0.00000 + 136 C 7 dyz Ryd( 4d) 0.00093 0.00000 + 137 C 7 dx2y2 Ryd( 3d) 0.00172 0.00000 + 138 C 7 dx2y2 Ryd( 4d) 0.00087 0.00001 + 139 C 7 dz2 Ryd( 3d) 0.00160 -0.00001 + 140 C 7 dz2 Ryd( 4d) 0.00103 0.00001 + + 141 C 8 s Cor( 1s) 1.99995 0.00000 + 142 C 8 s Val( 2s) 1.05337 -0.00023 + 143 C 8 s Ryd( 4s) 0.00214 -0.00005 + 144 C 8 s Ryd( 3s) 0.00022 0.00000 + 145 C 8 px Val( 2p) 1.02010 -0.00081 + 146 C 8 px Ryd( 3p) 0.00537 0.00004 + 147 C 8 py Val( 2p) 1.09803 -0.00014 + 148 C 8 py Ryd( 3p) 0.00580 0.00000 + 149 C 8 pz Val( 2p) 1.14945 -0.00043 + 150 C 8 pz Ryd( 3p) 0.00270 0.00006 + 151 C 8 dxy Ryd( 3d) 0.00258 -0.00003 + 152 C 8 dxy Ryd( 4d) 0.00077 0.00000 + 153 C 8 dxz Ryd( 3d) 0.00145 -0.00005 + 154 C 8 dxz Ryd( 4d) 0.00116 0.00000 + 155 C 8 dyz Ryd( 3d) 0.00158 -0.00001 + 156 C 8 dyz Ryd( 4d) 0.00074 0.00000 + 157 C 8 dx2y2 Ryd( 3d) 0.00093 -0.00001 + 158 C 8 dx2y2 Ryd( 4d) 0.00047 0.00001 + 159 C 8 dz2 Ryd( 3d) 0.00068 0.00000 + 160 C 8 dz2 Ryd( 4d) 0.00041 0.00001 + + 161 C 9 s Cor( 1s) 1.99995 0.00000 + 162 C 9 s Val( 2s) 0.74155 -0.00026 + 163 C 9 s Ryd( 4s) 0.00576 0.00006 + 164 C 9 s Ryd( 3s) 0.00045 0.00001 + 165 C 9 px Val( 2p) 0.74501 -0.00030 + 166 C 9 px Ryd( 3p) 0.01620 0.00018 + 167 C 9 py Val( 2p) 0.81607 0.00018 + 168 C 9 py Ryd( 3p) 0.01397 0.00003 + 169 C 9 pz Val( 2p) 0.78635 0.00008 + 170 C 9 pz Ryd( 3p) 0.00556 0.00003 + 171 C 9 dxy Ryd( 4d) 0.00348 0.00002 + 172 C 9 dxy Ryd( 3d) 0.00054 0.00000 + 173 C 9 dxz Ryd( 4d) 0.00250 0.00002 + 174 C 9 dxz Ryd( 3d) 0.00049 -0.00001 + 175 C 9 dyz Ryd( 4d) 0.00299 0.00000 + 176 C 9 dyz Ryd( 3d) 0.00066 0.00000 + 177 C 9 dx2y2 Ryd( 4d) 0.00496 0.00001 + 178 C 9 dx2y2 Ryd( 3d) 0.00051 -0.00001 + 179 C 9 dz2 Ryd( 4d) 0.00126 0.00001 + 180 C 9 dz2 Ryd( 3d) 0.00041 0.00001 + + 181 C 10 s Cor( 1s) 1.99995 0.00000 + 182 C 10 s Val( 2s) 0.74193 -0.00028 + 183 C 10 s Ryd( 4s) 0.00558 0.00006 + 184 C 10 s Ryd( 3s) 0.00042 0.00001 + 185 C 10 px Val( 2p) 0.73980 -0.00034 + 186 C 10 px Ryd( 3p) 0.02160 0.00023 + 187 C 10 py Val( 2p) 0.81166 -0.00015 + 188 C 10 py Ryd( 3p) 0.00735 0.00003 + 189 C 10 pz Val( 2p) 0.79368 0.00076 + 190 C 10 pz Ryd( 3p) 0.00622 0.00003 + 191 C 10 dxy Ryd( 4d) 0.00511 -0.00001 + 192 C 10 dxy Ryd( 3d) 0.00048 0.00000 + 193 C 10 dxz Ryd( 4d) 0.00472 0.00001 + 194 C 10 dxz Ryd( 3d) 0.00063 -0.00001 + 195 C 10 dyz Ryd( 4d) 0.00091 0.00002 + 196 C 10 dyz Ryd( 3d) 0.00044 0.00000 + 197 C 10 dx2y2 Ryd( 4d) 0.00314 0.00002 + 198 C 10 dx2y2 Ryd( 3d) 0.00047 0.00000 + 199 C 10 dz2 Ryd( 4d) 0.00132 0.00001 + 200 C 10 dz2 Ryd( 3d) 0.00045 0.00001 + + 201 H 11 s Val( 1s) 0.77046 0.00282 + 202 H 11 s Ryd( 2s) 0.00099 0.00005 + 203 H 11 px Ryd( 2p) 0.00131 0.00000 + 204 H 11 px Ryd( 3p) 0.00050 0.00000 + 205 H 11 py Ryd( 2p) 0.00053 0.00000 + 206 H 11 py Ryd( 3p) 0.00010 0.00000 + 207 H 11 pz Ryd( 2p) 0.00086 0.00001 + 208 H 11 pz Ryd( 3p) 0.00042 0.00000 + + 209 H 12 s Val( 1s) 0.75234 0.00008 + 210 H 12 s Ryd( 2s) 0.00068 0.00000 + 211 H 12 px Ryd( 2p) 0.00053 -0.00001 + 212 H 12 px Ryd( 3p) 0.00018 0.00000 + 213 H 12 py Ryd( 2p) 0.00106 0.00000 + 214 H 12 py Ryd( 3p) 0.00047 0.00000 + 215 H 12 pz Ryd( 2p) 0.00081 0.00000 + 216 H 12 pz Ryd( 3p) 0.00039 0.00000 + + 217 H 13 s Val( 1s) 0.72930 -0.00016 + 218 H 13 s Ryd( 2s) 0.00033 0.00000 + 219 H 13 px Ryd( 2p) 0.00122 0.00000 + 220 H 13 px Ryd( 3p) 0.00023 0.00000 + 221 H 13 py Ryd( 2p) 0.00110 0.00000 + 222 H 13 py Ryd( 3p) 0.00064 0.00000 + 223 H 13 pz Ryd( 2p) 0.00142 0.00000 + 224 H 13 pz Ryd( 3p) 0.00020 0.00000 + + 225 H 14 s Val( 1s) 0.75707 0.00078 + 226 H 14 s Ryd( 2s) 0.00089 0.00001 + 227 H 14 px Ryd( 2p) 0.00101 0.00000 + 228 H 14 px Ryd( 3p) 0.00018 0.00000 + 229 H 14 py Ryd( 2p) 0.00134 -0.00003 + 230 H 14 py Ryd( 3p) 0.00025 0.00000 + 231 H 14 pz Ryd( 2p) 0.00116 -0.00001 + 232 H 14 pz Ryd( 3p) 0.00057 0.00000 + + 233 H 15 s Val( 1s) 0.76907 0.00066 + 234 H 15 s Ryd( 2s) 0.00112 0.00002 + 235 H 15 px Ryd( 2p) 0.00097 0.00000 + 236 H 15 px Ryd( 3p) 0.00028 0.00000 + 237 H 15 py Ryd( 2p) 0.00102 0.00000 + 238 H 15 py Ryd( 3p) 0.00025 0.00000 + 239 H 15 pz Ryd( 2p) 0.00117 0.00000 + 240 H 15 pz Ryd( 3p) 0.00048 0.00000 + + 241 H 16 s Val( 1s) 0.76940 -0.00278 + 242 H 16 s Ryd( 2s) 0.00194 0.00001 + 243 H 16 px Ryd( 2p) 0.00339 -0.00003 + 244 H 16 px Ryd( 3p) 0.00023 0.00000 + 245 H 16 py Ryd( 2p) 0.00471 0.00008 + 246 H 16 py Ryd( 3p) 0.00044 0.00000 + 247 H 16 pz Ryd( 2p) 0.00176 0.00007 + 248 H 16 pz Ryd( 3p) 0.00046 0.00005 + + 249 H 17 s Val( 1s) 0.73237 0.00059 + 250 H 17 s Ryd( 2s) 0.00102 0.00002 + 251 H 17 px Ryd( 2p) 0.00172 0.00000 + 252 H 17 px Ryd( 3p) 0.00024 0.00000 + 253 H 17 py Ryd( 2p) 0.00156 0.00001 + 254 H 17 py Ryd( 3p) 0.00066 0.00000 + 255 H 17 pz Ryd( 2p) 0.00086 0.00000 + 256 H 17 pz Ryd( 3p) 0.00013 0.00000 + + 257 H 18 s Val( 1s) 0.75208 0.00013 + 258 H 18 s Ryd( 2s) 0.00075 0.00000 + 259 H 18 px Ryd( 2p) 0.00116 -0.00001 + 260 H 18 px Ryd( 3p) 0.00032 0.00000 + 261 H 18 py Ryd( 2p) 0.00045 0.00000 + 262 H 18 py Ryd( 3p) 0.00028 0.00000 + 263 H 18 pz Ryd( 2p) 0.00091 0.00000 + 264 H 18 pz Ryd( 3p) 0.00042 0.00000 + + 265 H 19 s Val( 1s) 0.75535 0.00076 + 266 H 19 s Ryd( 2s) 0.00088 0.00001 + 267 H 19 px Ryd( 2p) 0.00130 -0.00002 + 268 H 19 px Ryd( 3p) 0.00025 0.00000 + 269 H 19 py Ryd( 2p) 0.00100 -0.00001 + 270 H 19 py Ryd( 3p) 0.00020 0.00000 + 271 H 19 pz Ryd( 2p) 0.00116 0.00000 + 272 H 19 pz Ryd( 3p) 0.00056 0.00000 + + 273 H 20 s Val( 1s) 0.76260 0.00061 + 274 H 20 s Ryd( 2s) 0.00081 0.00005 + 275 H 20 px Ryd( 2p) 0.00148 0.00001 + 276 H 20 px Ryd( 3p) 0.00031 0.00000 + 277 H 20 py Ryd( 2p) 0.00091 0.00000 + 278 H 20 py Ryd( 3p) 0.00028 0.00000 + 279 H 20 pz Ryd( 2p) 0.00061 0.00000 + 280 H 20 pz Ryd( 3p) 0.00038 0.00000 + + 281 H 21 s Val( 1s) 0.76566 -0.00004 + 282 H 21 s Ryd( 2s) 0.00088 0.00000 + 283 H 21 px Ryd( 2p) 0.00136 0.00000 + 284 H 21 px Ryd( 3p) 0.00015 0.00000 + 285 H 21 py Ryd( 2p) 0.00104 0.00000 + 286 H 21 py Ryd( 3p) 0.00022 0.00000 + 287 H 21 pz Ryd( 2p) 0.00174 0.00000 + 288 H 21 pz Ryd( 3p) 0.00066 0.00000 + + 289 H 22 s Val( 1s) 0.77068 0.00238 + 290 H 22 s Ryd( 2s) 0.00099 0.00005 + 291 H 22 px Ryd( 2p) 0.00084 0.00000 + 292 H 22 px Ryd( 3p) 0.00030 0.00000 + 293 H 22 py Ryd( 2p) 0.00102 0.00000 + 294 H 22 py Ryd( 3p) 0.00030 0.00000 + 295 H 22 pz Ryd( 2p) 0.00087 0.00001 + 296 H 22 pz Ryd( 3p) 0.00043 0.00000 + + 297 H 23 s Val( 1s) 0.73442 0.00059 + 298 H 23 s Ryd( 2s) 0.00100 0.00002 + 299 H 23 px Ryd( 2p) 0.00170 0.00001 + 300 H 23 px Ryd( 3p) 0.00068 0.00000 + 301 H 23 py Ryd( 2p) 0.00133 0.00000 + 302 H 23 py Ryd( 3p) 0.00021 0.00000 + 303 H 23 pz Ryd( 2p) 0.00082 0.00000 + 304 H 23 pz Ryd( 3p) 0.00014 0.00000 + + 305 H 24 s Val( 1s) 0.72378 0.00247 + 306 H 24 s Ryd( 2s) 0.00028 0.00000 + 307 H 24 px Ryd( 2p) 0.00142 0.00000 + 308 H 24 px Ryd( 3p) 0.00016 0.00000 + 309 H 24 py Ryd( 2p) 0.00163 0.00001 + 310 H 24 py Ryd( 3p) 0.00036 0.00001 + 311 H 24 pz Ryd( 2p) 0.00086 0.00001 + 312 H 24 pz Ryd( 3p) 0.00057 0.00000 + + 313 H 25 s Val( 1s) 0.76823 0.00056 + 314 H 25 s Ryd( 2s) 0.00109 0.00001 + 315 H 25 px Ryd( 2p) 0.00135 0.00000 + 316 H 25 px Ryd( 3p) 0.00024 0.00000 + 317 H 25 py Ryd( 2p) 0.00065 0.00000 + 318 H 25 py Ryd( 3p) 0.00029 0.00000 + 319 H 25 pz Ryd( 2p) 0.00117 0.00000 + 320 H 25 pz Ryd( 3p) 0.00048 0.00000 + + 321 H 26 s Val( 1s) 0.76273 0.00049 + 322 H 26 s Ryd( 2s) 0.00081 0.00004 + 323 H 26 px Ryd( 2p) 0.00126 0.00001 + 324 H 26 px Ryd( 3p) 0.00032 0.00000 + 325 H 26 py Ryd( 2p) 0.00116 0.00001 + 326 H 26 py Ryd( 3p) 0.00026 0.00000 + 327 H 26 pz Ryd( 2p) 0.00059 0.00000 + 328 H 26 pz Ryd( 3p) 0.00039 0.00000 + + 329 Ni 27 s Cor( 1s) 2.00000 0.00000 + 330 Ni 27 s Cor( 2s) 1.99999 0.00000 + 331 Ni 27 s Cor( 3s) 1.99998 0.00000 + 332 Ni 27 s Val( 4s) 0.23117 0.00565 + 333 Ni 27 s Ryd( 5s) 0.00106 0.00003 + 334 Ni 27 px Cor( 2p) 1.99999 0.00000 + 335 Ni 27 px Cor( 3p) 1.99992 0.00001 + 336 Ni 27 px Ryd( 5p) 0.00334 0.00012 + 337 Ni 27 px Ryd( 4p) 0.00061 0.00002 + 338 Ni 27 py Cor( 2p) 1.99999 0.00000 + 339 Ni 27 py Cor( 3p) 1.99993 0.00001 + 340 Ni 27 py Ryd( 5p) 0.00399 -0.00008 + 341 Ni 27 py Ryd( 4p) 0.00067 0.00003 + 342 Ni 27 pz Cor( 2p) 1.99999 0.00000 + 343 Ni 27 pz Cor( 3p) 1.99993 0.00000 + 344 Ni 27 pz Ryd( 5p) 0.00281 0.00014 + 345 Ni 27 pz Ryd( 4p) 0.00066 -0.00002 + 346 Ni 27 dxy Val( 3d) 1.69507 0.29390 + 347 Ni 27 dxy Ryd( 4d) 0.00034 -0.00004 + 348 Ni 27 dxz Val( 3d) 1.55414 0.43923 + 349 Ni 27 dxz Ryd( 4d) 0.00037 -0.00005 + 350 Ni 27 dyz Val( 3d) 1.54427 0.44769 + 351 Ni 27 dyz Ryd( 4d) 0.00034 -0.00005 + 352 Ni 27 dx2y2 Val( 3d) 1.62598 0.36473 + 353 Ni 27 dx2y2 Ryd( 4d) 0.00039 -0.00006 + 354 Ni 27 dz2 Val( 3d) 1.76739 0.22416 + 355 Ni 27 dz2 Ryd( 4d) 0.00022 -0.00007 + 356 Ni 27 f(0) Ryd( 4f) 0.00002 -0.00001 + 357 Ni 27 f(c1) Ryd( 4f) 0.00001 0.00000 + 358 Ni 27 f(s1) Ryd( 4f) 0.00002 0.00000 + 359 Ni 27 f(c2) Ryd( 4f) 0.00004 -0.00003 + 360 Ni 27 f(s2) Ryd( 4f) 0.00003 -0.00002 + 361 Ni 27 f(c3) Ryd( 4f) 0.00003 -0.00001 + 362 Ni 27 f(s3) Ryd( 4f) 0.00001 0.00000 + + 363 N 28 s Cor( 1s) 1.99996 0.00000 + 364 N 28 s Val( 2s) 1.28356 0.00747 + 365 N 28 s Ryd( 3s) 0.00444 -0.00030 + 366 N 28 s Ryd( 4s) 0.00026 0.00000 + 367 N 28 px Val( 2p) 1.56652 0.02057 + 368 N 28 px Ryd( 3p) 0.00373 -0.00012 + 369 N 28 py Val( 2p) 1.30309 0.00218 + 370 N 28 py Ryd( 3p) 0.00173 -0.00005 + 371 N 28 pz Val( 2p) 1.49268 0.01607 + 372 N 28 pz Ryd( 3p) 0.00310 -0.00020 + 373 N 28 dxy Ryd( 3d) 0.00258 -0.00007 + 374 N 28 dxy Ryd( 4d) 0.00070 0.00000 + 375 N 28 dxz Ryd( 3d) 0.00218 0.00000 + 376 N 28 dxz Ryd( 4d) 0.00063 0.00003 + 377 N 28 dyz Ryd( 3d) 0.00289 -0.00010 + 378 N 28 dyz Ryd( 4d) 0.00058 0.00000 + 379 N 28 dx2y2 Ryd( 3d) 0.00110 -0.00002 + 380 N 28 dx2y2 Ryd( 4d) 0.00064 0.00001 + 381 N 28 dz2 Ryd( 3d) 0.00326 -0.00018 + 382 N 28 dz2 Ryd( 4d) 0.00059 0.00000 + + 383 N 29 s Cor( 1s) 1.99996 0.00000 + 384 N 29 s Val( 2s) 1.28323 0.00740 + 385 N 29 s Ryd( 3s) 0.00460 -0.00032 + 386 N 29 s Ryd( 4s) 0.00025 0.00000 + 387 N 29 px Val( 2p) 1.42628 0.01005 + 388 N 29 px Ryd( 3p) 0.00225 -0.00011 + 389 N 29 py Val( 2p) 1.43815 0.01156 + 390 N 29 py Ryd( 3p) 0.00313 -0.00004 + 391 N 29 pz Val( 2p) 1.49811 0.01572 + 392 N 29 pz Ryd( 3p) 0.00326 -0.00021 + 393 N 29 dxy Ryd( 3d) 0.00159 -0.00004 + 394 N 29 dxy Ryd( 4d) 0.00070 0.00001 + 395 N 29 dxz Ryd( 3d) 0.00231 -0.00011 + 396 N 29 dxz Ryd( 4d) 0.00061 0.00000 + 397 N 29 dyz Ryd( 3d) 0.00272 0.00004 + 398 N 29 dyz Ryd( 4d) 0.00060 0.00002 + 399 N 29 dx2y2 Ryd( 3d) 0.00205 -0.00004 + 400 N 29 dx2y2 Ryd( 4d) 0.00064 0.00000 + 401 N 29 dz2 Ryd( 3d) 0.00334 -0.00015 + 402 N 29 dz2 Ryd( 4d) 0.00060 0.00000 + + 403 O 30 s Cor( 1s) 1.99996 0.00000 + 404 O 30 s Val( 2s) 1.70045 0.00545 + 405 O 30 s Ryd( 3s) 0.00238 0.00008 + 406 O 30 s Ryd( 4s) 0.00072 0.00008 + 407 O 30 px Val( 2p) 1.62942 0.00808 + 408 O 30 px Ryd( 4p) 0.00222 -0.00003 + 409 O 30 px Ryd( 3p) 0.00022 0.00002 + 410 O 30 py Val( 2p) 1.83672 0.02915 + 411 O 30 py Ryd( 4p) 0.00586 0.00006 + 412 O 30 py Ryd( 3p) 0.00033 0.00002 + 413 O 30 pz Val( 2p) 1.72198 0.00309 + 414 O 30 pz Ryd( 4p) 0.00282 0.00006 + 415 O 30 pz Ryd( 3p) 0.00014 0.00000 + 416 O 30 dxy Ryd( 3d) 0.00263 0.00010 + 417 O 30 dxy Ryd( 4d) 0.00028 0.00001 + 418 O 30 dxz Ryd( 3d) 0.00392 -0.00003 + 419 O 30 dxz Ryd( 4d) 0.00023 0.00000 + 420 O 30 dyz Ryd( 3d) 0.00300 0.00016 + 421 O 30 dyz Ryd( 4d) 0.00018 0.00001 + 422 O 30 dx2y2 Ryd( 3d) 0.00392 -0.00002 + 423 O 30 dx2y2 Ryd( 4d) 0.00035 -0.00001 + 424 O 30 dz2 Ryd( 3d) 0.00317 0.00001 + 425 O 30 dz2 Ryd( 4d) 0.00010 0.00000 + + 426 O 31 s Cor( 1s) 1.99996 0.00000 + 427 O 31 s Val( 2s) 1.69939 0.00558 + 428 O 31 s Ryd( 3s) 0.00221 0.00008 + 429 O 31 s Ryd( 4s) 0.00072 0.00008 + 430 O 31 px Val( 2p) 1.71012 0.03063 + 431 O 31 px Ryd( 4p) 0.00431 0.00008 + 432 O 31 px Ryd( 3p) 0.00044 0.00004 + 433 O 31 py Val( 2p) 1.75095 0.00314 + 434 O 31 py Ryd( 4p) 0.00363 -0.00009 + 435 O 31 py Ryd( 3p) 0.00012 0.00000 + 436 O 31 pz Val( 2p) 1.73150 0.00412 + 437 O 31 pz Ryd( 4p) 0.00305 0.00009 + 438 O 31 pz Ryd( 3p) 0.00017 0.00000 + 439 O 31 dxy Ryd( 3d) 0.00279 -0.00002 + 440 O 31 dxy Ryd( 4d) 0.00036 -0.00002 + 441 O 31 dxz Ryd( 3d) 0.00347 0.00016 + 442 O 31 dxz Ryd( 4d) 0.00032 0.00001 + 443 O 31 dyz Ryd( 3d) 0.00388 -0.00001 + 444 O 31 dyz Ryd( 4d) 0.00011 0.00000 + 445 O 31 dx2y2 Ryd( 3d) 0.00255 0.00006 + 446 O 31 dx2y2 Ryd( 4d) 0.00025 0.00001 + 447 O 31 dz2 Ryd( 3d) 0.00350 0.00004 + 448 O 31 dz2 Ryd( 4d) 0.00008 0.00000 + + 449 O 32 s Cor( 1s) 1.99996 0.00000 + 450 O 32 s Val( 2s) 1.69556 0.00017 + 451 O 32 s Ryd( 4s) 0.00131 0.00001 + 452 O 32 s Ryd( 3s) 0.00008 0.00000 + 453 O 32 px Val( 2p) 1.70416 0.00187 + 454 O 32 px Ryd( 4p) 0.00215 0.00001 + 455 O 32 px Ryd( 3p) 0.00005 0.00000 + 456 O 32 py Val( 2p) 1.64442 -0.00018 + 457 O 32 py Ryd( 4p) 0.00199 -0.00001 + 458 O 32 py Ryd( 3p) 0.00004 0.00000 + 459 O 32 pz Val( 2p) 1.61025 0.00093 + 460 O 32 pz Ryd( 4p) 0.00234 0.00001 + 461 O 32 pz Ryd( 3p) 0.00002 0.00000 + 462 O 32 dxy Ryd( 4d) 0.00513 0.00001 + 463 O 32 dxy Ryd( 3d) 0.00016 0.00000 + 464 O 32 dxz Ryd( 4d) 0.00108 0.00000 + 465 O 32 dxz Ryd( 3d) 0.00002 0.00000 + 466 O 32 dyz Ryd( 4d) 0.00379 0.00000 + 467 O 32 dyz Ryd( 3d) 0.00009 0.00000 + 468 O 32 dx2y2 Ryd( 4d) 0.00449 0.00000 + 469 O 32 dx2y2 Ryd( 3d) 0.00010 0.00000 + 470 O 32 dz2 Ryd( 4d) 0.00184 0.00000 + 471 O 32 dz2 Ryd( 3d) 0.00008 0.00000 + + 472 O 33 s Cor( 1s) 1.99996 0.00000 + 473 O 33 s Val( 2s) 1.69608 0.00017 + 474 O 33 s Ryd( 4s) 0.00131 0.00001 + 475 O 33 s Ryd( 3s) 0.00008 0.00000 + 476 O 33 px Val( 2p) 1.60784 0.00123 + 477 O 33 px Ryd( 4p) 0.00095 0.00000 + 478 O 33 px Ryd( 3p) 0.00007 0.00000 + 479 O 33 py Val( 2p) 1.70711 -0.00072 + 480 O 33 py Ryd( 4p) 0.00296 -0.00001 + 481 O 33 py Ryd( 3p) 0.00002 0.00000 + 482 O 33 pz Val( 2p) 1.64312 0.00290 + 483 O 33 pz Ryd( 4p) 0.00255 0.00002 + 484 O 33 pz Ryd( 3p) 0.00003 0.00000 + 485 O 33 dxy Ryd( 4d) 0.00450 0.00000 + 486 O 33 dxy Ryd( 3d) 0.00008 0.00000 + 487 O 33 dxz Ryd( 4d) 0.00460 -0.00001 + 488 O 33 dxz Ryd( 3d) 0.00009 0.00000 + 489 O 33 dyz Ryd( 4d) 0.00022 0.00000 + 490 O 33 dyz Ryd( 3d) 0.00003 0.00000 + 491 O 33 dx2y2 Ryd( 4d) 0.00512 0.00000 + 492 O 33 dx2y2 Ryd( 3d) 0.00017 0.00000 + 493 O 33 dz2 Ryd( 4d) 0.00190 0.00000 + 494 O 33 dz2 Ryd( 3d) 0.00008 0.00000 + + 495 O 34 s Cor( 1s) 1.99997 0.00000 + 496 O 34 s Val( 2s) 1.75263 0.00266 + 497 O 34 s Ryd( 4s) 0.00109 -0.00004 + 498 O 34 s Ryd( 3s) 0.00014 0.00000 + 499 O 34 px Val( 2p) 1.62781 0.00257 + 500 O 34 px Ryd( 4p) 0.00300 -0.00004 + 501 O 34 px Ryd( 3p) 0.00006 0.00000 + 502 O 34 py Val( 2p) 1.74479 0.00305 + 503 O 34 py Ryd( 4p) 0.00206 -0.00007 + 504 O 34 py Ryd( 3p) 0.00006 0.00000 + 505 O 34 pz Val( 2p) 1.85639 0.02172 + 506 O 34 pz Ryd( 4p) 0.00237 -0.00003 + 507 O 34 pz Ryd( 3p) 0.00008 0.00000 + 508 O 34 dxy Ryd( 3d) 0.00258 -0.00001 + 509 O 34 dxy Ryd( 4d) 0.00049 -0.00001 + 510 O 34 dxz Ryd( 3d) 0.00198 -0.00009 + 511 O 34 dxz Ryd( 4d) 0.00059 -0.00002 + 512 O 34 dyz Ryd( 3d) 0.00329 -0.00009 + 513 O 34 dyz Ryd( 4d) 0.00041 -0.00002 + 514 O 34 dx2y2 Ryd( 3d) 0.00224 0.00000 + 515 O 34 dx2y2 Ryd( 4d) 0.00055 0.00000 + 516 O 34 dz2 Ryd( 3d) 0.00133 0.00006 + 517 O 34 dz2 Ryd( 4d) 0.00016 -0.00002 + + 518 H 35 s Val( 1s) 0.46886 -0.00095 + 519 H 35 s Ryd( 2s) 0.00064 -0.00001 + 520 H 35 px Ryd( 3p) 0.00173 -0.00001 + 521 H 35 px Ryd( 2p) 0.00026 -0.00001 + 522 H 35 py Ryd( 3p) 0.00059 0.00000 + 523 H 35 py Ryd( 2p) 0.00015 0.00000 + 524 H 35 pz Ryd( 3p) 0.00081 0.00001 + 525 H 35 pz Ryd( 2p) 0.00040 -0.00001 + + 526 H 36 s Val( 1s) 0.46709 -0.00096 + 527 H 36 s Ryd( 2s) 0.00073 -0.00001 + 528 H 36 px Ryd( 3p) 0.00078 0.00000 + 529 H 36 px Ryd( 2p) 0.00025 -0.00001 + 530 H 36 py Ryd( 3p) 0.00164 -0.00001 + 531 H 36 py Ryd( 2p) 0.00028 -0.00001 + 532 H 36 pz Ryd( 3p) 0.00071 0.00001 + 533 H 36 pz Ryd( 2p) 0.00039 -0.00001 + + + Summary of Natural Population Analysis: + + Natural Population Natural + Natural --------------------------------------------- Spin + Atom No Charge Core Valence Rydberg Total Density + ------------------------------------------------------------------------------- + C 1 -0.22977 1.99995 4.20736 0.02245 6.22977 -0.00241 + C 2 -0.34651 1.99995 4.31984 0.02673 6.34651 -0.00163 + C 3 -0.47727 1.99995 4.46037 0.01695 6.47727 0.00019 + C 4 -0.22904 1.99995 4.20675 0.02234 6.22904 -0.00225 + C 5 -0.24546 1.99995 4.22245 0.02307 6.24546 -0.00228 + C 6 -0.48307 1.99995 4.45968 0.02344 6.48307 0.01293 + C 7 -0.24712 1.99995 4.22367 0.02350 6.24712 -0.00246 + C 8 -0.34790 1.99995 4.32095 0.02700 6.34790 -0.00161 + C 9 0.85133 1.99995 3.08898 0.05974 5.14867 0.00007 + C 10 0.85415 1.99995 3.08706 0.05884 5.14585 0.00040 + H 11 0.22483 0.00000 0.77046 0.00472 0.77517 0.00288 + H 12 0.24355 0.00000 0.75234 0.00411 0.75645 0.00007 + H 13 0.26557 0.00000 0.72930 0.00513 0.73443 -0.00015 + H 14 0.23752 0.00000 0.75707 0.00541 0.76248 0.00075 + H 15 0.22564 0.00000 0.76907 0.00529 0.77436 0.00068 + H 16 0.21767 0.00000 0.76940 0.01293 0.78233 -0.00261 + H 17 0.26144 0.00000 0.73237 0.00620 0.73856 0.00062 + H 18 0.24362 0.00000 0.75208 0.00430 0.75638 0.00011 + H 19 0.23930 0.00000 0.75535 0.00535 0.76070 0.00074 + H 20 0.23263 0.00000 0.76260 0.00478 0.76737 0.00067 + H 21 0.22829 0.00000 0.76566 0.00605 0.77171 -0.00004 + H 22 0.22459 0.00000 0.77068 0.00474 0.77541 0.00245 + H 23 0.25970 0.00000 0.73442 0.00588 0.74030 0.00063 + H 24 0.27095 0.00000 0.72378 0.00527 0.72905 0.00249 + H 25 0.22650 0.00000 0.76823 0.00527 0.77350 0.00058 + H 26 0.23248 0.00000 0.76273 0.00479 0.76752 0.00054 + Ni 27 1.56731 17.99972 8.41802 0.01495 26.43269 1.77525 + N 28 -0.67422 1.99996 5.64585 0.02841 7.67422 0.04526 + N 29 -0.67438 1.99996 5.64577 0.02865 7.67438 0.04378 + O 30 -0.92101 1.99996 6.88857 0.03248 8.92101 0.04630 + O 31 -0.92388 1.99996 6.89197 0.03195 8.92388 0.04398 + O 32 -0.67913 1.99996 6.65439 0.02477 8.67913 0.00281 + O 33 -0.67889 1.99996 6.65415 0.02477 8.67889 0.00361 + O 34 -1.00408 1.99997 6.98162 0.02249 9.00408 0.02961 + H 35 0.52656 0.00000 0.46886 0.00458 0.47344 -0.00097 + H 36 0.52813 0.00000 0.46709 0.00479 0.47187 -0.00100 + =============================================================================== + * Total * 0.00000 51.99897 107.38892 0.61211 160.00000 2.00000 + + Natural Population + --------------------------------------------------------- + Core 51.99897 ( 99.9980% of 52) + Valence 107.38892 ( 99.4342% of 108) + Natural Minimal Basis 159.38789 ( 99.6174% of 160) + Natural Rydberg Basis 0.61211 ( 0.3826% of 160) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 1.00)2p( 3.21)3p( 0.01)3d( 0.01) + C 2 [core]2s( 1.05)2p( 3.27)3p( 0.01)3d( 0.01) + C 3 [core]2s( 1.02)2p( 3.44)3p( 0.01)3d( 0.01) + C 4 [core]2s( 1.00)2p( 3.21)3p( 0.01)3d( 0.01) + C 5 [core]2s( 1.00)2p( 3.22)3p( 0.01)3d( 0.01) + C 6 [core]2s( 1.03)2p( 3.43)3p( 0.01)3d( 0.01) + C 7 [core]2s( 1.00)2p( 3.22)3p( 0.01)3d( 0.01) + C 8 [core]2s( 1.05)2p( 3.27)3p( 0.01)3d( 0.01) + C 9 [core]2s( 0.74)2p( 2.35)3p( 0.04)4s( 0.01)4d( 0.02) + C 10 [core]2s( 0.74)2p( 2.35)3p( 0.04)4s( 0.01)4d( 0.02) + H 11 1s( 0.77) + H 12 1s( 0.75) + H 13 1s( 0.73) + H 14 1s( 0.76) + H 15 1s( 0.77) + H 16 1s( 0.77)2p( 0.01) + H 17 1s( 0.73) + H 18 1s( 0.75) + H 19 1s( 0.76) + H 20 1s( 0.76) + H 21 1s( 0.77) + H 22 1s( 0.77) + H 23 1s( 0.73) + H 24 1s( 0.72) + H 25 1s( 0.77) + H 26 1s( 0.76) + Ni 27 [core]4s( 0.23)3d( 8.19)5p( 0.01) + N 28 [core]2s( 1.28)2p( 4.36)3p( 0.01)3d( 0.01) + N 29 [core]2s( 1.28)2p( 4.36)3p( 0.01)3d( 0.01) + O 30 [core]2s( 1.70)2p( 5.19)3d( 0.02)4p( 0.01) + O 31 [core]2s( 1.70)2p( 5.19)3d( 0.02)4p( 0.01) + O 32 [core]2s( 1.70)2p( 4.96)4p( 0.01)4d( 0.02) + O 33 [core]2s( 1.70)2p( 4.96)4p( 0.01)4d( 0.02) + O 34 [core]2s( 1.75)2p( 5.23)3d( 0.01)4p( 0.01) + H 35 1s( 0.47) + H 36 1s( 0.47) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 C 1 s Cor( 1s) 0.99997 -10.42826 + 2 C 1 s Val( 2s) 0.49947 -0.20877 + 3 C 1 s Ryd( 4s) 0.00079 1.24810 + 4 C 1 s Ryd( 3s) 0.00005 0.52545 + 5 C 1 px Val( 2p) 0.56325 -0.13928 + 6 C 1 px Ryd( 3p) 0.00213 0.98157 + 7 C 1 py Val( 2p) 0.43961 -0.06635 + 8 C 1 py Ryd( 3p) 0.00118 0.93297 + 9 C 1 pz Val( 2p) 0.60019 -0.15460 + 10 C 1 pz Ryd( 3p) 0.00245 1.06982 + 11 C 1 dxy Ryd( 3d) 0.00057 1.22350 + 12 C 1 dxy Ryd( 4d) 0.00037 2.04656 + 13 C 1 dxz Ryd( 3d) 0.00053 1.51143 + 14 C 1 dxz Ryd( 4d) 0.00045 2.11823 + 15 C 1 dyz Ryd( 3d) 0.00031 1.40192 + 16 C 1 dyz Ryd( 4d) 0.00042 2.10241 + 17 C 1 dx2y2 Ryd( 3d) 0.00055 1.28005 + 18 C 1 dx2y2 Ryd( 4d) 0.00048 2.07506 + 19 C 1 dz2 Ryd( 3d) 0.00056 1.45741 + 20 C 1 dz2 Ryd( 4d) 0.00035 1.98600 + + 21 C 2 s Cor( 1s) 0.99998 -10.40296 + 22 C 2 s Val( 2s) 0.52612 -0.21170 + 23 C 2 s Ryd( 4s) 0.00102 1.23525 + 24 C 2 s Ryd( 3s) 0.00010 0.55326 + 25 C 2 px Val( 2p) 0.47175 -0.06709 + 26 C 2 px Ryd( 3p) 0.00329 0.99289 + 27 C 2 py Val( 2p) 0.58831 -0.13622 + 28 C 2 py Ryd( 3p) 0.00229 0.96541 + 29 C 2 pz Val( 2p) 0.57290 -0.12771 + 30 C 2 pz Ryd( 3p) 0.00138 1.02227 + 31 C 2 dxy Ryd( 3d) 0.00052 1.50035 + 32 C 2 dxy Ryd( 4d) 0.00027 1.84183 + 33 C 2 dxz Ryd( 3d) 0.00098 1.55758 + 34 C 2 dxz Ryd( 4d) 0.00044 1.89259 + 35 C 2 dyz Ryd( 3d) 0.00062 1.67765 + 36 C 2 dyz Ryd( 4d) 0.00047 1.95205 + 37 C 2 dx2y2 Ryd( 3d) 0.00111 1.42633 + 38 C 2 dx2y2 Ryd( 4d) 0.00037 1.83343 + 39 C 2 dz2 Ryd( 3d) 0.00031 1.45393 + 40 C 2 dz2 Ryd( 4d) 0.00020 1.80463 + + 41 C 3 s Cor( 1s) 0.99997 -10.40209 + 42 C 3 s Val( 2s) 0.51053 -0.21332 + 43 C 3 s Ryd( 4s) 0.00037 1.30799 + 44 C 3 s Ryd( 3s) 0.00004 0.49670 + 45 C 3 px Val( 2p) 0.53676 -0.11271 + 46 C 3 px Ryd( 3p) 0.00095 0.97245 + 47 C 3 py Val( 2p) 0.60018 -0.15277 + 48 C 3 py Ryd( 3p) 0.00202 1.09611 + 49 C 3 pz Val( 2p) 0.58280 -0.14071 + 50 C 3 pz Ryd( 3p) 0.00076 0.99060 + 51 C 3 dxy Ryd( 3d) 0.00044 1.37817 + 52 C 3 dxy Ryd( 4d) 0.00031 2.04541 + 53 C 3 dxz Ryd( 3d) 0.00106 1.19352 + 54 C 3 dxz Ryd( 4d) 0.00019 1.97577 + 55 C 3 dyz Ryd( 3d) 0.00083 1.32253 + 56 C 3 dyz Ryd( 4d) 0.00019 1.95915 + 57 C 3 dx2y2 Ryd( 3d) 0.00054 1.33022 + 58 C 3 dx2y2 Ryd( 4d) 0.00021 1.96955 + 59 C 3 dz2 Ryd( 3d) 0.00015 1.39337 + 60 C 3 dz2 Ryd( 4d) 0.00041 2.13566 + + 61 C 4 s Cor( 1s) 0.99997 -10.42840 + 62 C 4 s Val( 2s) 0.49954 -0.20894 + 63 C 4 s Ryd( 4s) 0.00077 1.24604 + 64 C 4 s Ryd( 3s) 0.00005 0.52371 + 65 C 4 px Val( 2p) 0.51850 -0.10622 + 66 C 4 px Ryd( 3p) 0.00155 1.01938 + 67 C 4 py Val( 2p) 0.48361 -0.09929 + 68 C 4 py Ryd( 3p) 0.00169 0.89520 + 69 C 4 pz Val( 2p) 0.60063 -0.15509 + 70 C 4 pz Ryd( 3p) 0.00244 1.06928 + 71 C 4 dxy Ryd( 3d) 0.00070 1.24436 + 72 C 4 dxy Ryd( 4d) 0.00053 2.11171 + 73 C 4 dxz Ryd( 3d) 0.00041 1.49301 + 74 C 4 dxz Ryd( 4d) 0.00034 2.07360 + 75 C 4 dyz Ryd( 3d) 0.00041 1.40951 + 76 C 4 dyz Ryd( 4d) 0.00054 2.16046 + 77 C 4 dx2y2 Ryd( 3d) 0.00043 1.23945 + 78 C 4 dx2y2 Ryd( 4d) 0.00031 2.02222 + 79 C 4 dz2 Ryd( 3d) 0.00058 1.44729 + 80 C 4 dz2 Ryd( 4d) 0.00035 1.99401 + + 81 C 5 s Cor( 1s) 0.99997 -10.42846 + 82 C 5 s Val( 2s) 0.50172 -0.21187 + 83 C 5 s Ryd( 4s) 0.00090 1.21346 + 84 C 5 s Ryd( 3s) 0.00007 0.55964 + 85 C 5 px Val( 2p) 0.60343 -0.16133 + 86 C 5 px Ryd( 3p) 0.00271 1.09340 + 87 C 5 py Val( 2p) 0.50661 -0.10552 + 88 C 5 py Ryd( 3p) 0.00120 0.98696 + 89 C 5 pz Val( 2p) 0.49829 -0.10675 + 90 C 5 pz Ryd( 3p) 0.00164 0.97954 + 91 C 5 dxy Ryd( 3d) 0.00094 1.24594 + 92 C 5 dxy Ryd( 4d) 0.00033 2.23244 + 93 C 5 dxz Ryd( 3d) 0.00043 1.23240 + 94 C 5 dxz Ryd( 4d) 0.00017 2.11634 + 95 C 5 dyz Ryd( 3d) 0.00046 1.22175 + 96 C 5 dyz Ryd( 4d) 0.00063 2.31541 + 97 C 5 dx2y2 Ryd( 3d) 0.00035 1.35783 + 98 C 5 dx2y2 Ryd( 4d) 0.00044 2.27975 + 99 C 5 dz2 Ryd( 3d) 0.00077 1.16511 + 100 C 5 dz2 Ryd( 4d) 0.00053 2.33483 + + 101 C 6 s Cor( 1s) 0.99997 -10.40716 + 102 C 6 s Val( 2s) 0.51746 -0.22872 + 103 C 6 s Ryd( 4s) 0.00039 1.26887 + 104 C 6 s Ryd( 3s) 0.00007 0.55114 + 105 C 6 px Val( 2p) 0.52839 -0.11096 + 106 C 6 px Ryd( 3p) 0.00096 0.95959 + 107 C 6 py Val( 2p) 0.56093 -0.13501 + 108 C 6 py Ryd( 3p) 0.00153 0.98169 + 109 C 6 pz Val( 2p) 0.62957 -0.17758 + 110 C 6 pz Ryd( 3p) 0.00333 1.12202 + 111 C 6 dxy Ryd( 3d) 0.00071 1.17347 + 112 C 6 dxy Ryd( 4d) 0.00018 1.99611 + 113 C 6 dxz Ryd( 3d) 0.00047 1.32372 + 114 C 6 dxz Ryd( 4d) 0.00018 1.94374 + 115 C 6 dyz Ryd( 3d) 0.00039 1.46445 + 116 C 6 dyz Ryd( 4d) 0.00050 2.19944 + 117 C 6 dx2y2 Ryd( 3d) 0.00108 1.13208 + 118 C 6 dx2y2 Ryd( 4d) 0.00020 2.01317 + 119 C 6 dz2 Ryd( 3d) 0.00143 1.40381 + 120 C 6 dz2 Ryd( 4d) 0.00025 2.03642 + + 121 C 7 s Cor( 1s) 0.99997 -10.42797 + 122 C 7 s Val( 2s) 0.50182 -0.21144 + 123 C 7 s Ryd( 4s) 0.00091 1.22005 + 124 C 7 s Ryd( 3s) 0.00007 0.55394 + 125 C 7 px Val( 2p) 0.52569 -0.11519 + 126 C 7 px Ryd( 3p) 0.00087 0.95295 + 127 C 7 py Val( 2p) 0.58482 -0.15160 + 128 C 7 py Ryd( 3p) 0.00307 1.13067 + 129 C 7 pz Val( 2p) 0.49826 -0.10640 + 130 C 7 pz Ryd( 3p) 0.00171 0.98748 + 131 C 7 dxy Ryd( 3d) 0.00047 1.31784 + 132 C 7 dxy Ryd( 4d) 0.00033 2.23844 + 133 C 7 dxz Ryd( 3d) 0.00051 1.20935 + 134 C 7 dxz Ryd( 4d) 0.00034 2.20724 + 135 C 7 dyz Ryd( 3d) 0.00040 1.20851 + 136 C 7 dyz Ryd( 4d) 0.00047 2.29509 + 137 C 7 dx2y2 Ryd( 3d) 0.00086 1.22817 + 138 C 7 dx2y2 Ryd( 4d) 0.00044 2.33903 + 139 C 7 dz2 Ryd( 3d) 0.00080 1.13513 + 140 C 7 dz2 Ryd( 4d) 0.00052 2.37094 + + 141 C 8 s Cor( 1s) 0.99998 -10.40347 + 142 C 8 s Val( 2s) 0.52657 -0.21262 + 143 C 8 s Ryd( 4s) 0.00105 1.22831 + 144 C 8 s Ryd( 3s) 0.00011 0.55875 + 145 C 8 px Val( 2p) 0.50965 -0.09115 + 146 C 8 px Ryd( 3p) 0.00271 0.92019 + 147 C 8 py Val( 2p) 0.54895 -0.11289 + 148 C 8 py Ryd( 3p) 0.00290 1.03679 + 149 C 8 pz Val( 2p) 0.57451 -0.12895 + 150 C 8 pz Ryd( 3p) 0.00138 1.02970 + 151 C 8 dxy Ryd( 3d) 0.00128 1.39392 + 152 C 8 dxy Ryd( 4d) 0.00039 1.86929 + 153 C 8 dxz Ryd( 3d) 0.00070 1.59769 + 154 C 8 dxz Ryd( 4d) 0.00058 1.98214 + 155 C 8 dyz Ryd( 3d) 0.00079 1.58843 + 156 C 8 dyz Ryd( 4d) 0.00037 1.89113 + 157 C 8 dx2y2 Ryd( 3d) 0.00046 1.48055 + 158 C 8 dx2y2 Ryd( 4d) 0.00024 1.84830 + 159 C 8 dz2 Ryd( 3d) 0.00034 1.44803 + 160 C 8 dz2 Ryd( 4d) 0.00021 1.83620 + + 161 C 9 s Cor( 1s) 0.99998 -10.46312 + 162 C 9 s Val( 2s) 0.37064 -0.01197 + 163 C 9 s Ryd( 4s) 0.00291 0.93519 + 164 C 9 s Ryd( 3s) 0.00023 0.76243 + 165 C 9 px Val( 2p) 0.37235 0.06997 + 166 C 9 px Ryd( 3p) 0.00819 0.83323 + 167 C 9 py Val( 2p) 0.40813 0.05947 + 168 C 9 py Ryd( 3p) 0.00700 0.83741 + 169 C 9 pz Val( 2p) 0.39322 -0.03789 + 170 C 9 pz Ryd( 3p) 0.00280 0.77957 + 171 C 9 dxy Ryd( 4d) 0.00175 2.55920 + 172 C 9 dxy Ryd( 3d) 0.00027 1.07654 + 173 C 9 dxz Ryd( 4d) 0.00126 2.37420 + 174 C 9 dxz Ryd( 3d) 0.00024 0.93479 + 175 C 9 dyz Ryd( 4d) 0.00149 2.32173 + 176 C 9 dyz Ryd( 3d) 0.00033 0.91336 + 177 C 9 dx2y2 Ryd( 4d) 0.00248 2.50390 + 178 C 9 dx2y2 Ryd( 3d) 0.00025 1.02384 + 179 C 9 dz2 Ryd( 4d) 0.00063 2.27358 + 180 C 9 dz2 Ryd( 3d) 0.00021 0.94603 + + 181 C 10 s Cor( 1s) 0.99998 -10.46280 + 182 C 10 s Val( 2s) 0.37082 -0.01157 + 183 C 10 s Ryd( 4s) 0.00282 0.92275 + 184 C 10 s Ryd( 3s) 0.00022 0.78154 + 185 C 10 px Val( 2p) 0.36973 0.12947 + 186 C 10 px Ryd( 3p) 0.01091 0.85986 + 187 C 10 py Val( 2p) 0.40575 -0.00647 + 188 C 10 py Ryd( 3p) 0.00369 0.79349 + 189 C 10 pz Val( 2p) 0.39722 -0.02888 + 190 C 10 pz Ryd( 3p) 0.00312 0.77984 + 191 C 10 dxy Ryd( 4d) 0.00255 2.48619 + 192 C 10 dxy Ryd( 3d) 0.00024 0.98996 + 193 C 10 dxz Ryd( 4d) 0.00236 2.42964 + 194 C 10 dxz Ryd( 3d) 0.00031 0.98851 + 195 C 10 dyz Ryd( 4d) 0.00047 2.30514 + 196 C 10 dyz Ryd( 3d) 0.00022 0.86168 + 197 C 10 dx2y2 Ryd( 4d) 0.00158 2.53745 + 198 C 10 dx2y2 Ryd( 3d) 0.00023 1.06988 + 199 C 10 dz2 Ryd( 4d) 0.00067 2.26636 + 200 C 10 dz2 Ryd( 3d) 0.00023 0.97252 + + 201 H 11 s Val( 1s) 0.38664 0.03888 + 202 H 11 s Ryd( 2s) 0.00052 0.87547 + 203 H 11 px Ryd( 2p) 0.00065 0.85055 + 204 H 11 px Ryd( 3p) 0.00025 2.00309 + 205 H 11 py Ryd( 2p) 0.00027 0.83315 + 206 H 11 py Ryd( 3p) 0.00005 1.81986 + 207 H 11 pz Ryd( 2p) 0.00043 0.77219 + 208 H 11 pz Ryd( 3p) 0.00021 1.89558 + + 209 H 12 s Val( 1s) 0.37621 0.05964 + 210 H 12 s Ryd( 2s) 0.00034 0.83112 + 211 H 12 px Ryd( 2p) 0.00026 0.85594 + 212 H 12 px Ryd( 3p) 0.00009 1.84981 + 213 H 12 py Ryd( 2p) 0.00053 0.85759 + 214 H 12 py Ryd( 3p) 0.00023 2.00592 + 215 H 12 pz Ryd( 2p) 0.00041 0.86477 + 216 H 12 pz Ryd( 3p) 0.00019 1.94375 + + 217 H 13 s Val( 1s) 0.36457 0.05125 + 218 H 13 s Ryd( 2s) 0.00016 0.85971 + 219 H 13 px Ryd( 2p) 0.00061 0.56500 + 220 H 13 px Ryd( 3p) 0.00012 2.07433 + 221 H 13 py Ryd( 2p) 0.00055 0.52709 + 222 H 13 py Ryd( 3p) 0.00032 2.32161 + 223 H 13 pz Ryd( 2p) 0.00071 0.50288 + 224 H 13 pz Ryd( 3p) 0.00010 1.96850 + + 225 H 14 s Val( 1s) 0.37893 0.04849 + 226 H 14 s Ryd( 2s) 0.00045 0.90026 + 227 H 14 px Ryd( 2p) 0.00050 0.79944 + 228 H 14 px Ryd( 3p) 0.00009 1.92909 + 229 H 14 py Ryd( 2p) 0.00065 0.66985 + 230 H 14 py Ryd( 3p) 0.00013 1.97119 + 231 H 14 pz Ryd( 2p) 0.00058 0.78167 + 232 H 14 pz Ryd( 3p) 0.00029 2.14383 + + 233 H 15 s Val( 1s) 0.38486 0.03830 + 234 H 15 s Ryd( 2s) 0.00057 0.90870 + 235 H 15 px Ryd( 2p) 0.00048 0.82933 + 236 H 15 px Ryd( 3p) 0.00014 1.90676 + 237 H 15 py Ryd( 2p) 0.00051 0.78247 + 238 H 15 py Ryd( 3p) 0.00013 2.02427 + 239 H 15 pz Ryd( 2p) 0.00059 0.75240 + 240 H 15 pz Ryd( 3p) 0.00024 2.11488 + + 241 H 16 s Val( 1s) 0.38331 0.03576 + 242 H 16 s Ryd( 2s) 0.00097 0.98300 + 243 H 16 px Ryd( 2p) 0.00168 0.67580 + 244 H 16 px Ryd( 3p) 0.00011 2.11107 + 245 H 16 py Ryd( 2p) 0.00240 0.64119 + 246 H 16 py Ryd( 3p) 0.00022 2.13040 + 247 H 16 pz Ryd( 2p) 0.00091 0.75598 + 248 H 16 pz Ryd( 3p) 0.00025 2.41005 + + 249 H 17 s Val( 1s) 0.36648 0.06593 + 250 H 17 s Ryd( 2s) 0.00052 0.91413 + 251 H 17 px Ryd( 2p) 0.00086 0.70782 + 252 H 17 px Ryd( 3p) 0.00012 2.06960 + 253 H 17 py Ryd( 2p) 0.00078 0.70799 + 254 H 17 py Ryd( 3p) 0.00033 2.32575 + 255 H 17 pz Ryd( 2p) 0.00043 0.70959 + 256 H 17 pz Ryd( 3p) 0.00007 2.00884 + + 257 H 18 s Val( 1s) 0.37610 0.05986 + 258 H 18 s Ryd( 2s) 0.00038 0.83722 + 259 H 18 px Ryd( 2p) 0.00058 0.75261 + 260 H 18 px Ryd( 3p) 0.00016 1.91908 + 261 H 18 py Ryd( 2p) 0.00023 0.88597 + 262 H 18 py Ryd( 3p) 0.00014 1.98483 + 263 H 18 pz Ryd( 2p) 0.00045 0.84312 + 264 H 18 pz Ryd( 3p) 0.00021 2.01952 + + 265 H 19 s Val( 1s) 0.37806 0.04989 + 266 H 19 s Ryd( 2s) 0.00045 0.89816 + 267 H 19 px Ryd( 2p) 0.00064 0.72399 + 268 H 19 px Ryd( 3p) 0.00012 1.91796 + 269 H 19 py Ryd( 2p) 0.00050 0.76697 + 270 H 19 py Ryd( 3p) 0.00010 1.96123 + 271 H 19 pz Ryd( 2p) 0.00058 0.80012 + 272 H 19 pz Ryd( 3p) 0.00028 2.12908 + + 273 H 20 s Val( 1s) 0.38160 0.06982 + 274 H 20 s Ryd( 2s) 0.00043 0.86687 + 275 H 20 px Ryd( 2p) 0.00075 1.02186 + 276 H 20 px Ryd( 3p) 0.00015 1.78675 + 277 H 20 py Ryd( 2p) 0.00045 0.90611 + 278 H 20 py Ryd( 3p) 0.00014 1.70174 + 279 H 20 pz Ryd( 2p) 0.00031 0.98158 + 280 H 20 pz Ryd( 3p) 0.00019 1.82109 + + 281 H 21 s Val( 1s) 0.38281 0.04729 + 282 H 21 s Ryd( 2s) 0.00044 0.94867 + 283 H 21 px Ryd( 2p) 0.00068 0.68145 + 284 H 21 px Ryd( 3p) 0.00007 2.08940 + 285 H 21 py Ryd( 2p) 0.00052 0.72533 + 286 H 21 py Ryd( 3p) 0.00011 2.14049 + 287 H 21 pz Ryd( 2p) 0.00087 0.59825 + 288 H 21 pz Ryd( 3p) 0.00033 2.35192 + + 289 H 22 s Val( 1s) 0.38653 0.03950 + 290 H 22 s Ryd( 2s) 0.00052 0.87505 + 291 H 22 px Ryd( 2p) 0.00042 0.88238 + 292 H 22 px Ryd( 3p) 0.00015 1.90707 + 293 H 22 py Ryd( 2p) 0.00051 0.80437 + 294 H 22 py Ryd( 3p) 0.00015 1.90287 + 295 H 22 pz Ryd( 2p) 0.00044 0.77541 + 296 H 22 pz Ryd( 3p) 0.00021 1.89092 + + 297 H 23 s Val( 1s) 0.36751 0.06309 + 298 H 23 s Ryd( 2s) 0.00051 0.90351 + 299 H 23 px Ryd( 2p) 0.00085 0.75540 + 300 H 23 px Ryd( 3p) 0.00034 2.33574 + 301 H 23 py Ryd( 2p) 0.00067 0.70132 + 302 H 23 py Ryd( 3p) 0.00010 1.99521 + 303 H 23 pz Ryd( 2p) 0.00041 0.70343 + 304 H 23 pz Ryd( 3p) 0.00007 1.98296 + + 305 H 24 s Val( 1s) 0.36313 0.05699 + 306 H 24 s Ryd( 2s) 0.00014 0.85993 + 307 H 24 px Ryd( 2p) 0.00071 0.57432 + 308 H 24 px Ryd( 3p) 0.00008 2.03299 + 309 H 24 py Ryd( 2p) 0.00082 0.54111 + 310 H 24 py Ryd( 3p) 0.00018 2.11987 + 311 H 24 pz Ryd( 2p) 0.00043 0.49481 + 312 H 24 pz Ryd( 3p) 0.00028 2.27343 + + 313 H 25 s Val( 1s) 0.38440 0.03895 + 314 H 25 s Ryd( 2s) 0.00055 0.90845 + 315 H 25 px Ryd( 2p) 0.00068 0.73718 + 316 H 25 px Ryd( 3p) 0.00012 1.94319 + 317 H 25 py Ryd( 2p) 0.00032 0.87373 + 318 H 25 py Ryd( 3p) 0.00015 1.99548 + 319 H 25 pz Ryd( 2p) 0.00059 0.74955 + 320 H 25 pz Ryd( 3p) 0.00024 2.12275 + + 321 H 26 s Val( 1s) 0.38161 0.06945 + 322 H 26 s Ryd( 2s) 0.00043 0.87526 + 323 H 26 px Ryd( 2p) 0.00063 0.97426 + 324 H 26 px Ryd( 3p) 0.00016 1.80228 + 325 H 26 py Ryd( 2p) 0.00058 0.94125 + 326 H 26 py Ryd( 3p) 0.00013 1.72303 + 327 H 26 pz Ryd( 2p) 0.00030 0.95503 + 328 H 26 pz Ryd( 3p) 0.00020 1.82277 + + 329 Ni 27 s Cor( 1s) 1.00000 -265.31669 + 330 Ni 27 s Cor( 2s) 1.00000 -60.54420 + 331 Ni 27 s Cor( 3s) 0.99999 -15.08809 + 332 Ni 27 s Val( 4s) 0.11841 0.09829 + 333 Ni 27 s Ryd( 5s) 0.00055 0.65660 + 334 Ni 27 px Cor( 2p) 1.00000 -29.52400 + 335 Ni 27 px Cor( 3p) 0.99996 -4.85384 + 336 Ni 27 px Ryd( 5p) 0.00173 1.10509 + 337 Ni 27 px Ryd( 4p) 0.00031 0.45078 + 338 Ni 27 py Cor( 2p) 1.00000 -29.51989 + 339 Ni 27 py Cor( 3p) 0.99997 -4.84344 + 340 Ni 27 py Ryd( 5p) 0.00195 0.91099 + 341 Ni 27 py Ryd( 4p) 0.00035 0.37383 + 342 Ni 27 pz Cor( 2p) 1.00000 -29.52236 + 343 Ni 27 pz Cor( 3p) 0.99997 -4.84958 + 344 Ni 27 pz Ryd( 5p) 0.00147 1.02076 + 345 Ni 27 pz Ryd( 4p) 0.00032 0.36792 + 346 Ni 27 dxy Val( 3d) 0.99449 -0.51198 + 347 Ni 27 dxy Ryd( 4d) 0.00015 1.83733 + 348 Ni 27 dxz Val( 3d) 0.99668 -0.52038 + 349 Ni 27 dxz Ryd( 4d) 0.00016 1.92560 + 350 Ni 27 dyz Val( 3d) 0.99598 -0.51739 + 351 Ni 27 dyz Ryd( 4d) 0.00015 1.83918 + 352 Ni 27 dx2y2 Val( 3d) 0.99536 -0.51448 + 353 Ni 27 dx2y2 Ryd( 4d) 0.00016 1.88078 + 354 Ni 27 dz2 Val( 3d) 0.99577 -0.51299 + 355 Ni 27 dz2 Ryd( 4d) 0.00007 1.78992 + 356 Ni 27 f(0) Ryd( 4f) 0.00000 5.57949 + 357 Ni 27 f(c1) Ryd( 4f) 0.00001 5.58279 + 358 Ni 27 f(s1) Ryd( 4f) 0.00001 5.58003 + 359 Ni 27 f(c2) Ryd( 4f) 0.00001 5.59036 + 360 Ni 27 f(s2) Ryd( 4f) 0.00001 5.58176 + 361 Ni 27 f(c3) Ryd( 4f) 0.00001 5.59360 + 362 Ni 27 f(s3) Ryd( 4f) 0.00000 5.57627 + + 363 N 28 s Cor( 1s) 0.99998 -14.58665 + 364 N 28 s Val( 2s) 0.64551 -0.51767 + 365 N 28 s Ryd( 3s) 0.00207 1.22396 + 366 N 28 s Ryd( 4s) 0.00013 1.83399 + 367 N 28 px Val( 2p) 0.79355 -0.35485 + 368 N 28 px Ryd( 3p) 0.00181 1.45069 + 369 N 28 py Val( 2p) 0.65263 -0.29037 + 370 N 28 py Ryd( 3p) 0.00084 1.60405 + 371 N 28 pz Val( 2p) 0.75437 -0.33481 + 372 N 28 pz Ryd( 3p) 0.00145 1.46343 + 373 N 28 dxy Ryd( 3d) 0.00126 1.33385 + 374 N 28 dxy Ryd( 4d) 0.00035 2.83432 + 375 N 28 dxz Ryd( 3d) 0.00109 1.11084 + 376 N 28 dxz Ryd( 4d) 0.00033 2.78119 + 377 N 28 dyz Ryd( 3d) 0.00139 1.30607 + 378 N 28 dyz Ryd( 4d) 0.00029 2.82026 + 379 N 28 dx2y2 Ryd( 3d) 0.00054 1.22979 + 380 N 28 dx2y2 Ryd( 4d) 0.00032 2.80369 + 381 N 28 dz2 Ryd( 3d) 0.00154 1.20774 + 382 N 28 dz2 Ryd( 4d) 0.00029 2.73234 + + 383 N 29 s Cor( 1s) 0.99998 -14.58591 + 384 N 29 s Val( 2s) 0.64531 -0.51684 + 385 N 29 s Ryd( 3s) 0.00214 1.21207 + 386 N 29 s Ryd( 4s) 0.00012 1.82314 + 387 N 29 px Val( 2p) 0.71817 -0.31719 + 388 N 29 px Ryd( 3p) 0.00107 1.54540 + 389 N 29 py Val( 2p) 0.72486 -0.32455 + 390 N 29 py Ryd( 3p) 0.00155 1.50619 + 391 N 29 pz Val( 2p) 0.75691 -0.33450 + 392 N 29 pz Ryd( 3p) 0.00153 1.45772 + 393 N 29 dxy Ryd( 3d) 0.00078 1.29888 + 394 N 29 dxy Ryd( 4d) 0.00036 2.84667 + 395 N 29 dxz Ryd( 3d) 0.00110 1.17901 + 396 N 29 dxz Ryd( 4d) 0.00030 2.77256 + 397 N 29 dyz Ryd( 3d) 0.00138 1.22660 + 398 N 29 dyz Ryd( 4d) 0.00031 2.83392 + 399 N 29 dx2y2 Ryd( 3d) 0.00101 1.25588 + 400 N 29 dx2y2 Ryd( 4d) 0.00032 2.79217 + 401 N 29 dz2 Ryd( 3d) 0.00159 1.19961 + 402 N 29 dz2 Ryd( 4d) 0.00030 2.73174 + + 403 O 30 s Cor( 1s) 0.99998 -19.32966 + 404 O 30 s Val( 2s) 0.85295 -0.78141 + 405 O 30 s Ryd( 3s) 0.00123 0.79070 + 406 O 30 s Ryd( 4s) 0.00040 1.99806 + 407 O 30 px Val( 2p) 0.81875 -0.37202 + 408 O 30 px Ryd( 4p) 0.00109 1.14646 + 409 O 30 px Ryd( 3p) 0.00012 1.04908 + 410 O 30 py Val( 2p) 0.93294 -0.38928 + 411 O 30 py Ryd( 4p) 0.00296 1.02602 + 412 O 30 py Ryd( 3p) 0.00017 1.09813 + 413 O 30 pz Val( 2p) 0.86254 -0.36571 + 414 O 30 pz Ryd( 4p) 0.00144 0.98527 + 415 O 30 pz Ryd( 3p) 0.00007 0.95248 + 416 O 30 dxy Ryd( 3d) 0.00137 1.62668 + 417 O 30 dxy Ryd( 4d) 0.00014 2.57261 + 418 O 30 dxz Ryd( 3d) 0.00195 1.63898 + 419 O 30 dxz Ryd( 4d) 0.00011 2.62483 + 420 O 30 dyz Ryd( 3d) 0.00158 1.35026 + 421 O 30 dyz Ryd( 4d) 0.00009 2.61986 + 422 O 30 dx2y2 Ryd( 3d) 0.00195 1.58565 + 423 O 30 dx2y2 Ryd( 4d) 0.00017 2.62872 + 424 O 30 dz2 Ryd( 3d) 0.00159 1.38761 + 425 O 30 dz2 Ryd( 4d) 0.00005 2.58196 + + 426 O 31 s Cor( 1s) 0.99998 -19.32944 + 427 O 31 s Val( 2s) 0.85249 -0.78186 + 428 O 31 s Ryd( 3s) 0.00115 0.77101 + 429 O 31 s Ryd( 4s) 0.00040 1.97918 + 430 O 31 px Val( 2p) 0.87038 -0.39075 + 431 O 31 px Ryd( 4p) 0.00219 1.17632 + 432 O 31 px Ryd( 3p) 0.00024 1.10950 + 433 O 31 py Val( 2p) 0.87705 -0.36878 + 434 O 31 py Ryd( 4p) 0.00177 0.97075 + 435 O 31 py Ryd( 3p) 0.00006 1.02902 + 436 O 31 pz Val( 2p) 0.86781 -0.36892 + 437 O 31 pz Ryd( 4p) 0.00157 0.97645 + 438 O 31 pz Ryd( 3p) 0.00008 0.96198 + 439 O 31 dxy Ryd( 3d) 0.00138 1.59133 + 440 O 31 dxy Ryd( 4d) 0.00017 2.64202 + 441 O 31 dxz Ryd( 3d) 0.00182 1.57909 + 442 O 31 dxz Ryd( 4d) 0.00016 2.58904 + 443 O 31 dyz Ryd( 3d) 0.00193 1.46881 + 444 O 31 dyz Ryd( 4d) 0.00006 2.60166 + 445 O 31 dx2y2 Ryd( 3d) 0.00130 1.61206 + 446 O 31 dx2y2 Ryd( 4d) 0.00013 2.53101 + 447 O 31 dz2 Ryd( 3d) 0.00177 1.40358 + 448 O 31 dz2 Ryd( 4d) 0.00004 2.55324 + + 449 O 32 s Cor( 1s) 0.99998 -19.29680 + 450 O 32 s Val( 2s) 0.84786 -0.70762 + 451 O 32 s Ryd( 4s) 0.00066 1.57611 + 452 O 32 s Ryd( 3s) 0.00004 1.22923 + 453 O 32 px Val( 2p) 0.85301 -0.31166 + 454 O 32 px Ryd( 4p) 0.00108 1.03625 + 455 O 32 px Ryd( 3p) 0.00003 0.79525 + 456 O 32 py Val( 2p) 0.82212 -0.31948 + 457 O 32 py Ryd( 4p) 0.00099 1.04743 + 458 O 32 py Ryd( 3p) 0.00002 0.78881 + 459 O 32 pz Val( 2p) 0.80559 -0.28861 + 460 O 32 pz Ryd( 4p) 0.00117 1.02882 + 461 O 32 pz Ryd( 3p) 0.00001 0.81612 + 462 O 32 dxy Ryd( 4d) 0.00257 2.44268 + 463 O 32 dxy Ryd( 3d) 0.00008 1.85475 + 464 O 32 dxz Ryd( 4d) 0.00054 1.90243 + 465 O 32 dxz Ryd( 3d) 0.00001 1.91123 + 466 O 32 dyz Ryd( 4d) 0.00190 2.06030 + 467 O 32 dyz Ryd( 3d) 0.00005 1.87355 + 468 O 32 dx2y2 Ryd( 4d) 0.00224 2.24786 + 469 O 32 dx2y2 Ryd( 3d) 0.00005 1.80356 + 470 O 32 dz2 Ryd( 4d) 0.00092 2.01476 + 471 O 32 dz2 Ryd( 3d) 0.00004 1.93975 + + 472 O 33 s Cor( 1s) 0.99998 -19.29649 + 473 O 33 s Val( 2s) 0.84812 -0.70765 + 474 O 33 s Ryd( 4s) 0.00066 1.57136 + 475 O 33 s Ryd( 3s) 0.00004 1.22573 + 476 O 33 px Val( 2p) 0.80453 -0.32459 + 477 O 33 px Ryd( 4p) 0.00048 1.02997 + 478 O 33 px Ryd( 3p) 0.00004 0.76311 + 479 O 33 py Val( 2p) 0.85320 -0.30074 + 480 O 33 py Ryd( 4p) 0.00148 1.02713 + 481 O 33 py Ryd( 3p) 0.00001 0.82190 + 482 O 33 pz Val( 2p) 0.82301 -0.29320 + 483 O 33 pz Ryd( 4p) 0.00129 1.02277 + 484 O 33 pz Ryd( 3p) 0.00002 0.82455 + 485 O 33 dxy Ryd( 4d) 0.00225 2.18788 + 486 O 33 dxy Ryd( 3d) 0.00004 1.78967 + 487 O 33 dxz Ryd( 4d) 0.00229 2.16449 + 488 O 33 dxz Ryd( 3d) 0.00004 1.80745 + 489 O 33 dyz Ryd( 4d) 0.00011 1.80904 + 490 O 33 dyz Ryd( 3d) 0.00001 1.97972 + 491 O 33 dx2y2 Ryd( 4d) 0.00256 2.47759 + 492 O 33 dx2y2 Ryd( 3d) 0.00009 1.86838 + 493 O 33 dz2 Ryd( 4d) 0.00095 2.00753 + 494 O 33 dz2 Ryd( 3d) 0.00004 1.94340 + + 495 O 34 s Cor( 1s) 0.99998 -19.41691 + 496 O 34 s Val( 2s) 0.87764 -0.92820 + 497 O 34 s Ryd( 4s) 0.00053 1.76619 + 498 O 34 s Ryd( 3s) 0.00007 0.81562 + 499 O 34 px Val( 2p) 0.81519 -0.42580 + 500 O 34 px Ryd( 4p) 0.00148 1.23118 + 501 O 34 px Ryd( 3p) 0.00003 0.53723 + 502 O 34 py Val( 2p) 0.87392 -0.45042 + 503 O 34 py Ryd( 4p) 0.00100 1.12200 + 504 O 34 py Ryd( 3p) 0.00003 0.54098 + 505 O 34 pz Val( 2p) 0.93906 -0.47884 + 506 O 34 pz Ryd( 4p) 0.00117 1.16689 + 507 O 34 pz Ryd( 3p) 0.00004 0.49903 + 508 O 34 dxy Ryd( 3d) 0.00128 1.86984 + 509 O 34 dxy Ryd( 4d) 0.00024 2.09807 + 510 O 34 dxz Ryd( 3d) 0.00095 2.02497 + 511 O 34 dxz Ryd( 4d) 0.00028 2.15962 + 512 O 34 dyz Ryd( 3d) 0.00160 1.81134 + 513 O 34 dyz Ryd( 4d) 0.00020 2.12953 + 514 O 34 dx2y2 Ryd( 3d) 0.00112 2.27016 + 515 O 34 dx2y2 Ryd( 4d) 0.00027 2.07094 + 516 O 34 dz2 Ryd( 3d) 0.00069 1.76594 + 517 O 34 dz2 Ryd( 4d) 0.00007 2.17261 + + 518 H 35 s Val( 1s) 0.23396 0.18264 + 519 H 35 s Ryd( 2s) 0.00031 0.75153 + 520 H 35 px Ryd( 3p) 0.00086 2.71886 + 521 H 35 px Ryd( 2p) 0.00013 0.71849 + 522 H 35 py Ryd( 3p) 0.00030 2.09340 + 523 H 35 py Ryd( 2p) 0.00007 0.56616 + 524 H 35 pz Ryd( 3p) 0.00041 2.22158 + 525 H 35 pz Ryd( 2p) 0.00020 0.62964 + + 526 H 36 s Val( 1s) 0.23306 0.18292 + 527 H 36 s Ryd( 2s) 0.00036 0.74990 + 528 H 36 px Ryd( 3p) 0.00039 2.22089 + 529 H 36 px Ryd( 2p) 0.00012 0.57749 + 530 H 36 py Ryd( 3p) 0.00082 2.60324 + 531 H 36 py Ryd( 2p) 0.00014 0.73368 + 532 H 36 pz Ryd( 3p) 0.00036 2.18294 + 533 H 36 pz Ryd( 2p) 0.00019 0.64522 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + C 1 -0.11368 0.99997 2.10252 0.01118 3.11368 + C 2 -0.17244 0.99998 2.15908 0.01339 3.17244 + C 3 -0.23873 0.99997 2.23027 0.00849 3.23873 + C 4 -0.11339 0.99997 2.10228 0.01114 3.11339 + C 5 -0.12159 0.99997 2.11005 0.01157 3.12159 + C 6 -0.24800 0.99997 2.23635 0.01168 3.24800 + C 7 -0.12233 0.99997 2.11059 0.01177 3.12233 + C 8 -0.17315 0.99998 2.15967 0.01350 3.17315 + C 9 0.42563 0.99998 1.54434 0.03006 2.57437 + C 10 0.42687 0.99998 1.54353 0.02962 2.57313 + H 11 0.11097 0.00000 0.38664 0.00239 0.38903 + H 12 0.12174 0.00000 0.37621 0.00205 0.37826 + H 13 0.13286 0.00000 0.36457 0.00257 0.36714 + H 14 0.11838 0.00000 0.37893 0.00269 0.38162 + H 15 0.11248 0.00000 0.38486 0.00266 0.38752 + H 16 0.11014 0.00000 0.38331 0.00655 0.38986 + H 17 0.13041 0.00000 0.36648 0.00311 0.36959 + H 18 0.12176 0.00000 0.37610 0.00214 0.37824 + H 19 0.11928 0.00000 0.37806 0.00267 0.38072 + H 20 0.11598 0.00000 0.38160 0.00242 0.38402 + H 21 0.11417 0.00000 0.38281 0.00303 0.38583 + H 22 0.11107 0.00000 0.38653 0.00240 0.38893 + H 23 0.12954 0.00000 0.36751 0.00295 0.37046 + H 24 0.13423 0.00000 0.36313 0.00265 0.36577 + H 25 0.11296 0.00000 0.38440 0.00264 0.38704 + H 26 0.11597 0.00000 0.38161 0.00242 0.38403 + Ni 27 -0.10397 8.99988 5.09668 0.00741 14.10397 + N 28 -0.35974 0.99998 2.84607 0.01369 3.85974 + N 29 -0.35908 0.99998 2.84525 0.01385 3.85908 + O 30 -0.48365 0.99998 3.46717 0.01650 4.48365 + O 31 -0.48393 0.99998 3.46772 0.01623 4.48393 + O 32 -0.34097 0.99998 3.32859 0.01240 4.34097 + O 33 -0.34125 0.99998 3.32886 0.01240 4.34125 + O 34 -0.51684 0.99998 3.50581 0.01105 4.51684 + H 35 0.26376 0.00000 0.23396 0.00228 0.23624 + H 36 0.26456 0.00000 0.23306 0.00238 0.23544 + ==================================================================== + * Total * -1.00000 25.99950 54.69459 0.30591 81.00000 + + Natural Population + --------------------------------------------------------- + Core 25.99950 ( 99.9981% of 26) + Valence 54.69459 ( 99.4447% of 55) + Natural Minimal Basis 80.69409 ( 99.6223% of 81) + Natural Rydberg Basis 0.30591 ( 0.3777% of 81) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 0.50)2p( 1.60)3p( 0.01) + C 2 [core]2s( 0.53)2p( 1.63)3p( 0.01) + C 3 [core]2s( 0.51)2p( 1.72) + C 4 [core]2s( 0.50)2p( 1.60)3p( 0.01) + C 5 [core]2s( 0.50)2p( 1.61)3p( 0.01) + C 6 [core]2s( 0.52)2p( 1.72)3p( 0.01) + C 7 [core]2s( 0.50)2p( 1.61)3p( 0.01) + C 8 [core]2s( 0.53)2p( 1.63)3p( 0.01) + C 9 [core]2s( 0.37)2p( 1.17)3p( 0.02)4d( 0.01) + C 10 [core]2s( 0.37)2p( 1.17)3p( 0.02)4d( 0.01) + H 11 1s( 0.39) + H 12 1s( 0.38) + H 13 1s( 0.36) + H 14 1s( 0.38) + H 15 1s( 0.38) + H 16 1s( 0.38) + H 17 1s( 0.37) + H 18 1s( 0.38) + H 19 1s( 0.38) + H 20 1s( 0.38) + H 21 1s( 0.38) + H 22 1s( 0.39) + H 23 1s( 0.37) + H 24 1s( 0.36) + H 25 1s( 0.38) + H 26 1s( 0.38) + Ni 27 [core]4s( 0.12)3d( 4.98)5p( 0.01) + N 28 [core]2s( 0.65)2p( 2.20)3d( 0.01) + N 29 [core]2s( 0.65)2p( 2.20)3d( 0.01) + O 30 [core]2s( 0.85)2p( 2.61)3d( 0.01)4p( 0.01) + O 31 [core]2s( 0.85)2p( 2.62)3d( 0.01)4p( 0.01) + O 32 [core]2s( 0.85)2p( 2.48)4d( 0.01) + O 33 [core]2s( 0.85)2p( 2.48)4d( 0.01) + O 34 [core]2s( 0.88)2p( 2.63)3d( 0.01) + H 35 1s( 0.23) + H 36 1s( 0.23) + + + NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: + Search terminated after considering 100000 bonding patterns + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 0.95 78.95401 2.04599 26 36 0 19 8 5 + 2 2 0.94 78.95977 2.04023 26 36 0 19 4 5 + 3 2 0.93 79.95371 1.04629 26 36 0 19 2 3 + 4 2 0.86 79.95995 1.04005 26 36 0 19 0 3 + 5 2 0.76 79.49404 1.50596 26 34 0 21 0 5 + 6 2 0.86 79.95995 1.04005 26 36 0 19 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 25.99950 ( 99.998% of 26) + Valence Lewis 53.96045 ( 98.110% of 55) + ================== ============================= + Total Lewis 79.95995 ( 98.716% of 81) + ----------------------------------------------------- + Valence non-Lewis 0.85076 ( 1.050% of 81) + Rydberg non-Lewis 0.18929 ( 0.234% of 81) + ================== ============================= + Total non-Lewis 1.04005 ( 1.284% of 81) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (0.99997) CR ( 1) C 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. (0.99998) CR ( 1) C 2 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 3. (0.99997) CR ( 1) C 3 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 4. (0.99997) CR ( 1) C 4 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 5. (0.99997) CR ( 1) C 5 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 6. (0.99997) CR ( 1) C 6 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 7. (0.99997) CR ( 1) C 7 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 8. (0.99998) CR ( 1) C 8 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 9. (0.99998) CR ( 1) C 9 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 10. (0.99998) CR ( 1) C 10 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 11. (1.00000) CR ( 1)Ni 27 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 12. (1.00000) CR ( 2)Ni 27 s(100.00%) + 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 13. (0.99999) CR ( 3)Ni 27 s(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 14. (1.00000) CR ( 4)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 15. (0.99996) CR ( 5)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 16. (1.00000) CR ( 6)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 17. (0.99997) CR ( 7)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 18. (1.00000) CR ( 8)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 19. (0.99997) CR ( 9)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 20. (0.99998) CR ( 1) N 28 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 21. (0.99998) CR ( 1) N 29 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 22. (0.99998) CR ( 1) O 30 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 23. (0.99998) CR ( 1) O 31 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 24. (0.99998) CR ( 1) O 32 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 25. (0.99998) CR ( 1) O 33 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 26. (0.99998) CR ( 1) O 34 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 27. (0.99748) LP ( 1)Ni 27 s( 0.05%)p 0.08( 0.00%)d99.99( 99.94%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0232 -0.0010 + 0.0000 0.0000 0.0054 -0.0005 0.0000 + 0.0000 -0.0033 -0.0014 0.0000 0.0000 + -0.0008 0.0011 0.3926 -0.0043 -0.8004 + 0.0061 0.4214 -0.0037 -0.1524 -0.0011 + 0.0621 -0.0011 0.0000 0.0000 0.0000 + 0.0001 0.0000 -0.0001 -0.0001 + 28. (0.99740) LP ( 2)Ni 27 s( 0.29%)p 0.01( 0.00%)d99.99( 99.70%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0543 -0.0010 + 0.0000 0.0000 -0.0023 -0.0019 0.0000 + 0.0000 -0.0023 -0.0018 0.0000 0.0000 + -0.0003 0.0024 0.8163 -0.0055 0.2822 + -0.0025 -0.3624 0.0013 -0.3253 0.0025 + 0.1173 -0.0019 -0.0001 -0.0001 0.0000 + 0.0001 -0.0002 -0.0002 0.0001 + 29. (0.99693) LP ( 3)Ni 27 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0082 -0.0003 + 0.0000 0.0000 -0.0096 0.0017 0.0000 + 0.0000 0.0057 -0.0016 0.0000 0.0000 + 0.0014 0.0004 -0.4030 0.0042 -0.0854 + -0.0015 -0.1293 0.0019 -0.8920 0.0077 + 0.1330 -0.0004 0.0000 0.0003 -0.0002 + 0.0001 0.0000 0.0000 -0.0002 + 30. (0.99671) LP ( 4)Ni 27 s( 0.25%)p 0.04( 0.01%)d99.99( 99.73%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0504 -0.0011 + 0.0000 0.0000 -0.0046 -0.0012 0.0000 + 0.0000 -0.0015 -0.0034 0.0000 0.0000 + -0.0085 0.0012 0.1017 -0.0009 0.5162 + -0.0045 0.8139 -0.0061 -0.2255 0.0019 + -0.0846 -0.0021 -0.0001 -0.0001 -0.0002 + 0.0001 -0.0001 0.0000 0.0000 + 31. (0.99609) LP ( 5)Ni 27 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0005 0.0051 + 0.0000 0.0000 -0.0061 -0.0009 0.0000 + 0.0000 -0.0151 -0.0001 0.0000 0.0000 + -0.0056 -0.0026 -0.0595 -0.0013 0.0730 + -0.0013 0.1044 -0.0027 0.1506 -0.0004 + 0.9784 -0.0055 -0.0003 -0.0001 0.0000 + 0.0000 0.0000 -0.0001 0.0000 + 32. (0.94673) LP ( 1) N 28 s( 13.73%)p 6.28( 86.23%)d 0.00( 0.03%) + 0.0000 0.3698 0.0243 -0.0004 -0.7036 + -0.0207 0.0746 -0.0031 0.6009 0.0139 + 0.0049 0.0002 -0.0092 0.0113 -0.0017 + -0.0009 0.0066 -0.0070 0.0019 -0.0017 + 33. (0.94706) LP ( 1) N 29 s( 13.70%)p 6.30( 86.27%)d 0.00( 0.03%) + 0.0000 0.3693 0.0247 -0.0005 0.4715 + 0.0099 -0.5187 -0.0183 0.6088 0.0139 + -0.0042 0.0066 0.0040 -0.0076 -0.0071 + 0.0085 -0.0065 0.0019 0.0012 -0.0018 + 34. (0.97863) LP ( 1) O 30 s( 47.76%)p 1.09( 52.09%)d 0.00( 0.15%) + 0.0000 0.6910 0.0089 -0.0037 -0.5286 + 0.0069 0.0034 -0.2813 0.0020 0.0040 + 0.4027 -0.0030 -0.0044 -0.0229 0.0038 + 0.0259 0.0015 0.0128 -0.0015 -0.0113 + -0.0028 -0.0009 0.0003 + 35. (0.94540) LP ( 2) O 30 s( 10.05%)p 8.92( 89.73%)d 0.02( 0.22%) + 0.0000 0.3168 -0.0022 0.0121 -0.2162 + -0.0003 -0.0081 0.9006 0.0177 0.0080 + -0.1975 -0.0107 0.0004 0.0108 0.0048 + 0.0004 -0.0003 -0.0343 0.0043 -0.0269 + 0.0073 -0.0068 0.0036 + 36. (0.86250) LP ( 3) O 30 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.27%) + 0.0000 -0.0026 -0.0018 0.0029 -0.4761 + -0.0011 0.0004 -0.2950 0.0021 0.0034 + -0.8268 0.0002 0.0020 -0.0238 0.0023 + -0.0143 -0.0036 -0.0118 0.0071 -0.0103 + -0.0040 0.0404 0.0010 + 37. (0.97832) LP ( 1) O 31 s( 46.99%)p 1.12( 52.86%)d 0.00( 0.15%) + 0.0000 0.6855 0.0088 -0.0037 0.0972 + -0.0024 0.0010 -0.5512 0.0057 0.0045 + 0.4639 -0.0034 -0.0056 0.0030 0.0041 + -0.0066 -0.0025 0.0296 0.0002 0.0213 + -0.0029 -0.0063 0.0003 + 38. (0.94469) LP ( 2) O 31 s( 10.81%)p 8.23( 88.98%)d 0.02( 0.21%) + 0.0000 0.3286 -0.0021 0.0122 0.8409 + 0.0125 0.0119 0.3463 0.0091 -0.0027 + -0.2494 -0.0127 -0.0005 0.0221 -0.0048 + -0.0321 0.0047 -0.0215 0.0025 -0.0014 + -0.0068 -0.0003 0.0025 + 39. (0.86374) LP ( 3) O 31 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) + 0.0000 -0.0007 -0.0012 0.0038 0.0359 + 0.0029 0.0032 -0.6393 0.0001 0.0027 + -0.7663 -0.0012 0.0019 0.0027 0.0052 + -0.0012 0.0077 -0.0059 0.0007 0.0264 + -0.0011 0.0434 -0.0003 + 40. (0.98774) LP ( 1) O 32 s( 56.34%)p 0.77( 43.57%)d 0.00( 0.09%) + 0.0000 0.7505 0.0120 -0.0004 0.3374 + -0.0023 0.0004 -0.5671 0.0046 -0.0002 + 0.0161 -0.0005 0.0002 0.0223 0.0016 + 0.0008 0.0001 0.0023 0.0000 0.0123 + 0.0005 0.0158 0.0007 + 41. (0.93403) LP ( 2) O 32 s( 0.03%)p99.99( 99.75%)d 8.60( 0.23%) + 0.0000 0.0161 -0.0017 0.0012 0.7039 + 0.0122 -0.0002 0.4239 0.0089 0.0006 + -0.5674 -0.0097 -0.0003 0.0187 -0.0018 + 0.0101 0.0007 -0.0251 0.0029 -0.0340 + 0.0027 -0.0008 0.0008 + 42. (0.98785) LP ( 1) O 33 s( 56.41%)p 0.77( 43.50%)d 0.00( 0.09%) + 0.0000 0.7510 0.0120 -0.0003 -0.6539 + 0.0049 -0.0003 -0.0715 0.0008 0.0002 + 0.0474 -0.0008 0.0002 -0.0056 0.0000 + 0.0038 0.0000 0.0025 0.0001 -0.0248 + -0.0017 0.0153 0.0007 + 43. (0.93406) LP ( 2) O 33 s( 0.03%)p99.99( 99.75%)d 8.01( 0.23%) + 0.0000 0.0167 -0.0016 0.0013 -0.1103 + -0.0007 0.0005 0.7570 0.0141 0.0004 + -0.6418 -0.0110 -0.0005 0.0347 -0.0028 + -0.0293 0.0022 -0.0092 0.0027 -0.0092 + 0.0010 0.0023 0.0003 + 44. (0.99890) LP ( 1) O 34 s( 28.07%)p 2.56( 71.77%)d 0.01( 0.16%) + 0.0000 0.5298 -0.0040 -0.0044 0.4727 + 0.0111 -0.0018 0.6853 0.0158 -0.0025 + 0.1553 0.0101 -0.0019 -0.0320 0.0063 + 0.0029 0.0002 0.0044 0.0004 0.0133 + -0.0025 0.0180 -0.0026 + 45. (0.98562) LP ( 2) O 34 s( 20.82%)p 3.79( 79.02%)d 0.01( 0.16%) + 0.0000 0.4561 -0.0154 0.0034 -0.1105 + -0.0052 -0.0019 -0.0764 -0.0060 -0.0029 + -0.8782 -0.0274 -0.0019 0.0048 -0.0024 + 0.0189 -0.0059 0.0303 -0.0085 -0.0002 + 0.0006 -0.0124 -0.0013 + 46. (0.99019) BD ( 1) C 1- C 3 + ( 50.03%) 0.7073* C 1 s( 29.32%)p 2.40( 70.51%)d 0.01( 0.16%) + 0.0000 0.5415 -0.0038 -0.0014 -0.5650 + 0.0247 0.4598 0.0093 -0.4170 0.0009 + -0.0172 -0.0104 0.0243 0.0084 -0.0103 + -0.0073 0.0167 0.0007 -0.0105 -0.0009 + ( 49.97%) 0.7069* C 3 s( 27.50%)p 2.63( 72.31%)d 0.01( 0.20%) + 0.0000 0.5244 -0.0024 -0.0023 0.5306 + 0.0222 -0.5111 0.0092 0.4238 -0.0078 + -0.0214 -0.0081 0.0187 0.0077 -0.0302 + -0.0059 -0.0080 0.0010 0.0011 -0.0029 + 47. (0.99193) BD ( 1) C 1- H 11 + ( 61.73%) 0.7857* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) + 0.0000 0.4896 0.0070 -0.0003 0.7304 + 0.0019 -0.0999 0.0180 -0.4642 0.0127 + 0.0007 -0.0046 0.0004 -0.0215 -0.0017 + 0.0021 -0.0059 0.0147 0.0067 -0.0014 + ( 38.27%) 0.6186* H 11 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0038 -0.0336 -0.0227 0.0006 + 0.0023 0.0155 0.0152 + 48. (0.98937) BD ( 1) C 1- H 19 + ( 62.19%) 0.7886* C 1 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.08%) + 0.0000 0.4856 0.0009 0.0026 0.2097 + 0.0116 0.3750 0.0020 0.7606 -0.0131 + -0.0098 0.0045 -0.0044 0.0084 -0.0022 + 0.0164 -0.0010 -0.0045 0.0002 0.0178 + ( 37.81%) 0.6149* H 19 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0023 -0.0147 -0.0070 -0.0170 + -0.0128 -0.0320 -0.0244 + 49. (0.99086) BD ( 1) C 1- N 28 + ( 36.56%) 0.6046* C 1 s( 23.07%)p 3.33( 76.73%)d 0.01( 0.20%) + 0.0000 0.4802 -0.0119 -0.0024 -0.3187 + -0.0176 -0.7962 -0.0231 0.1752 0.0173 + 0.0182 0.0177 0.0041 -0.0054 -0.0042 + -0.0112 -0.0156 -0.0195 -0.0183 -0.0130 + ( 63.44%) 0.7965* N 28 s( 29.30%)p 2.41( 70.52%)d 0.01( 0.18%) + 0.0000 0.5411 -0.0144 -0.0008 0.2268 + 0.0031 0.7913 -0.0183 -0.1648 -0.0093 + 0.0245 0.0092 0.0038 -0.0042 -0.0270 + -0.0052 -0.0128 -0.0063 -0.0104 -0.0047 + 50. (0.99080) BD ( 1) C 2- C 10 + ( 55.14%) 0.7426* C 2 s( 25.19%)p 2.96( 74.60%)d 0.01( 0.21%) + 0.0000 0.5018 0.0126 -0.0008 -0.3288 + 0.0015 -0.6677 0.0307 0.4372 -0.0038 + 0.0110 0.0054 -0.0163 -0.0002 -0.0259 + -0.0049 -0.0311 0.0006 -0.0014 0.0000 + ( 44.86%) 0.6698* C 10 s( 33.76%)p 1.96( 66.08%)d 0.00( 0.16%) + 0.0000 0.5796 0.0410 -0.0032 0.3027 + -0.0135 0.5862 0.0075 -0.4747 0.0032 + 0.0180 -0.0132 -0.0160 0.0151 -0.0159 + 0.0040 -0.0129 0.0112 0.0024 -0.0049 + 51. (0.98593) BD ( 1) C 2- H 12 + ( 62.11%) 0.7881* C 2 s( 24.56%)p 3.07( 75.35%)d 0.00( 0.09%) + 0.0000 0.4955 -0.0073 0.0012 0.1798 + -0.0210 0.6450 0.0055 0.5520 -0.0012 + 0.0100 0.0069 0.0075 0.0037 -0.0023 + 0.0232 0.0060 -0.0112 0.0011 0.0038 + ( 37.89%) 0.6155* H 12 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0014 0.0025 -0.0041 -0.0284 + -0.0199 -0.0249 -0.0167 + 52. (0.99238) BD ( 1) C 2- H 20 + ( 62.14%) 0.7883* C 2 s( 26.71%)p 2.74( 73.23%)d 0.00( 0.06%) + 0.0000 0.5168 -0.0006 0.0012 -0.5496 + -0.0170 0.2679 0.0139 -0.5982 0.0144 + 0.0008 -0.0079 0.0019 0.0182 0.0016 + -0.0088 -0.0009 0.0083 0.0058 0.0048 + ( 37.86%) 0.6153* H 20 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0028 0.0321 0.0173 -0.0148 + -0.0075 0.0188 0.0179 + 53. (0.98971) BD ( 1) C 2- N 29 + ( 35.64%) 0.5970* C 2 s( 23.51%)p 3.24( 76.28%)d 0.01( 0.22%) + 0.0000 0.4846 -0.0141 -0.0059 0.7438 + 0.0333 -0.2527 -0.0157 -0.3798 -0.0066 + -0.0160 -0.0111 -0.0252 -0.0162 0.0121 + 0.0045 0.0172 0.0161 -0.0115 -0.0055 + ( 64.36%) 0.8023* N 29 s( 28.95%)p 2.45( 70.91%)d 0.00( 0.14%) + 0.0000 0.5379 -0.0127 0.0011 -0.7111 + 0.0077 0.2059 -0.0005 0.4008 -0.0164 + -0.0121 -0.0089 -0.0138 -0.0063 0.0090 + 0.0036 0.0158 0.0082 -0.0236 -0.0046 + 54. (0.99023) BD ( 1) C 3- C 4 + ( 49.96%) 0.7068* C 3 s( 27.52%)p 2.63( 72.28%)d 0.01( 0.20%) + 0.0000 0.5246 -0.0027 -0.0023 -0.7302 + -0.0060 0.1242 0.0233 0.4165 -0.0079 + 0.0013 -0.0034 -0.0351 -0.0092 -0.0028 + 0.0026 0.0232 0.0076 0.0006 -0.0030 + ( 50.04%) 0.7074* C 4 s( 29.34%)p 2.40( 70.50%)d 0.01( 0.16%) + 0.0000 0.5417 -0.0039 -0.0013 0.7093 + -0.0073 -0.1827 0.0254 -0.4097 0.0007 + -0.0211 -0.0038 -0.0221 -0.0109 0.0131 + 0.0024 0.0117 0.0100 -0.0110 -0.0011 + 55. (0.98427) BD ( 1) C 3- H 13 + ( 63.15%) 0.7947* C 3 s( 22.09%)p 3.52( 77.82%)d 0.00( 0.09%) + 0.0000 0.4700 -0.0036 0.0036 0.3929 + -0.0050 0.7781 -0.0100 -0.1345 -0.0138 + -0.0068 0.0180 0.0030 -0.0018 0.0059 + -0.0037 0.0050 -0.0132 0.0031 -0.0150 + ( 36.85%) 0.6070* H 13 s( 99.76%)p 0.00( 0.24%) + 0.9988 -0.0017 -0.0158 -0.0142 -0.0310 + -0.0280 0.0134 0.0051 + 56. (0.98724) BD ( 1) C 3- H 21 + ( 61.72%) 0.7856* C 3 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.08%) + 0.0000 0.4770 0.0065 -0.0002 -0.1668 + 0.0116 -0.3403 0.0229 -0.7919 -0.0098 + 0.0048 0.0030 0.0062 0.0065 0.0121 + 0.0133 -0.0036 -0.0023 -0.0096 0.0172 + ( 38.28%) 0.6187* H 21 s( 99.74%)p 0.00( 0.26%) + 0.9987 -0.0026 0.0006 0.0043 0.0016 + 0.0088 0.0407 0.0283 + 57. (0.98938) BD ( 1) C 4- H 14 + ( 62.11%) 0.7881* C 4 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.08%) + 0.0000 0.4850 0.0010 0.0026 0.1705 + -0.0048 0.3924 0.0105 0.7620 -0.0132 + -0.0018 0.0054 0.0007 0.0080 -0.0049 + 0.0167 0.0098 -0.0030 0.0004 0.0178 + ( 37.89%) 0.6156* H 14 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0023 -0.0049 -0.0060 -0.0221 + -0.0133 -0.0313 -0.0247 + 58. (0.99196) BD ( 1) C 4- H 22 + ( 61.74%) 0.7857* C 4 s( 24.02%)p 3.16( 75.90%)d 0.00( 0.08%) + 0.0000 0.4900 0.0070 -0.0005 -0.5092 + 0.0131 0.5281 0.0122 -0.4694 0.0124 + 0.0059 -0.0152 -0.0020 0.0145 -0.0003 + -0.0163 0.0010 -0.0001 0.0067 -0.0011 + ( 38.26%) 0.6185* H 22 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0038 0.0205 0.0152 -0.0266 + -0.0169 0.0157 0.0154 + 59. (0.99080) BD ( 1) C 4- N 29 + ( 36.61%) 0.6050* C 4 s( 23.07%)p 3.33( 76.73%)d 0.01( 0.20%) + 0.0000 0.4802 -0.0117 -0.0023 -0.4535 + -0.0084 -0.7286 -0.0273 0.1723 0.0174 + 0.0203 0.0240 -0.0054 -0.0059 0.0008 + -0.0109 -0.0126 -0.0111 -0.0184 -0.0131 + ( 63.39%) 0.7962* N 29 s( 29.23%)p 2.41( 70.59%)d 0.01( 0.18%) + 0.0000 0.5405 -0.0141 -0.0008 0.5050 + -0.0166 0.6509 -0.0084 -0.1637 -0.0095 + 0.0199 0.0087 -0.0242 -0.0018 -0.0132 + -0.0065 -0.0194 -0.0069 -0.0109 -0.0046 + 60. (0.99047) BD ( 1) C 5- C 6 + ( 49.87%) 0.7062* C 5 s( 28.65%)p 2.48( 71.14%)d 0.01( 0.21%) + 0.0000 0.5353 -0.0023 -0.0014 0.4680 + -0.0176 -0.7007 -0.0090 0.0277 -0.0126 + -0.0319 -0.0160 0.0134 0.0007 -0.0086 + -0.0020 -0.0040 -0.0067 -0.0193 -0.0109 + ( 50.13%) 0.7080* C 6 s( 27.42%)p 2.64( 72.38%)d 0.01( 0.20%) + 0.0000 0.5236 -0.0037 -0.0034 -0.4178 + -0.0193 0.7404 -0.0041 -0.0225 -0.0126 + -0.0204 -0.0117 -0.0002 0.0002 0.0038 + 0.0002 -0.0282 -0.0058 -0.0242 -0.0064 + 61. (0.99087) BD ( 1) C 5- H 15 + ( 61.73%) 0.7857* C 5 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) + 0.0000 0.4969 0.0049 0.0007 0.1706 + -0.0277 0.4658 -0.0085 -0.7108 -0.0063 + 0.0052 0.0060 -0.0059 -0.0074 0.0070 + -0.0185 0.0023 -0.0052 -0.0108 0.0130 + ( 38.27%) 0.6187* H 15 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0031 0.0027 -0.0031 -0.0179 + -0.0134 0.0338 0.0243 + 62. (0.98995) BD ( 1) C 5- H 23 + ( 63.16%) 0.7948* C 5 s( 24.13%)p 3.14( 75.77%)d 0.00( 0.10%) + 0.0000 0.4913 -0.0003 0.0036 -0.8487 + 0.0110 -0.1913 0.0081 0.0136 -0.0217 + -0.0061 0.0119 -0.0075 -0.0029 -0.0008 + 0.0005 -0.0105 0.0193 0.0089 -0.0128 + ( 36.84%) 0.6069* H 23 s( 99.75%)p 0.00( 0.25%) + 0.9987 -0.0023 0.0389 0.0289 0.0083 + 0.0078 0.0062 0.0012 + 63. (0.98966) BD ( 1) C 5- N 29 + ( 36.80%) 0.6066* C 5 s( 22.46%)p 3.44( 77.35%)d 0.01( 0.19%) + 0.0000 0.4738 -0.0081 -0.0061 0.1714 + 0.0008 0.5024 0.0118 0.7007 0.0239 + 0.0087 0.0079 0.0062 0.0090 0.0186 + 0.0290 -0.0033 -0.0084 0.0101 0.0169 + ( 63.20%) 0.7950* N 29 s( 28.16%)p 2.54( 71.64%)d 0.01( 0.20%) + 0.0000 0.5306 -0.0064 -0.0010 -0.1216 + 0.0011 -0.5116 0.0138 -0.6630 0.0084 + 0.0121 0.0029 0.0115 0.0042 0.0288 + 0.0077 0.0003 -0.0013 0.0277 0.0073 + 64. (0.99042) BD ( 1) C 6- C 7 + ( 50.14%) 0.7081* C 6 s( 27.37%)p 2.65( 72.43%)d 0.01( 0.20%) + 0.0000 0.5231 -0.0034 -0.0035 0.8439 + 0.0080 0.1066 -0.0177 -0.0138 -0.0125 + 0.0209 0.0021 0.0038 0.0002 0.0023 + 0.0003 0.0277 0.0129 -0.0241 -0.0064 + ( 49.86%) 0.7061* C 7 s( 28.66%)p 2.48( 71.13%)d 0.01( 0.21%) + 0.0000 0.5353 -0.0024 -0.0016 -0.8418 + 0.0029 -0.0409 -0.0192 0.0205 -0.0129 + -0.0057 0.0015 -0.0143 -0.0022 0.0056 + -0.0004 0.0313 0.0185 -0.0191 -0.0116 + 65. (0.98362) BD ( 1) C 6- H 16 + ( 61.56%) 0.7846* C 6 s( 22.02%)p 3.53( 77.84%)d 0.01( 0.14%) + 0.0000 0.4691 0.0132 0.0024 -0.2237 + -0.0133 -0.4355 -0.0274 0.7328 -0.0273 + -0.0070 0.0037 0.0035 -0.0089 0.0082 + -0.0176 0.0051 -0.0025 0.0267 0.0114 + ( 38.44%) 0.6200* H 16 s( 99.55%)p 0.00( 0.45%) + 0.9977 -0.0066 0.0248 0.0095 0.0512 + 0.0191 -0.0188 -0.0207 + 66. (0.98623) BD ( 1) C 6- H 24 + ( 63.56%) 0.7973* C 6 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) + 0.0000 0.4802 -0.0069 0.0036 -0.2455 + -0.0034 -0.4985 -0.0064 -0.6778 0.0149 + -0.0073 0.0058 -0.0051 0.0097 -0.0105 + 0.0201 0.0054 -0.0045 -0.0027 0.0127 + ( 36.44%) 0.6036* H 24 s( 99.75%)p 0.00( 0.25%) + 0.9987 -0.0018 0.0137 0.0091 0.0277 + 0.0186 0.0228 0.0247 + 67. (0.98970) BD ( 1) C 7- H 17 + ( 63.26%) 0.7954* C 7 s( 24.18%)p 3.13( 75.72%)d 0.00( 0.10%) + 0.0000 0.4917 0.0001 0.0038 0.3516 + 0.0004 -0.7952 0.0136 0.0233 -0.0227 + 0.0091 -0.0148 0.0041 0.0024 -0.0069 + -0.0028 0.0095 -0.0165 0.0098 -0.0124 + ( 36.74%) 0.6061* H 17 s( 99.74%)p 0.00( 0.26%) + 0.9987 -0.0023 -0.0167 -0.0113 0.0364 + 0.0282 0.0067 0.0010 + 68. (0.99084) BD ( 1) C 7- H 25 + ( 61.77%) 0.7859* C 7 s( 24.75%)p 3.04( 75.16%)d 0.00( 0.09%) + 0.0000 0.4974 0.0044 0.0007 0.2795 + 0.0097 0.4097 -0.0274 -0.7105 -0.0058 + -0.0008 0.0068 0.0100 -0.0105 0.0006 + -0.0169 -0.0054 -0.0042 -0.0119 0.0127 + ( 38.23%) 0.6183* H 25 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0030 -0.0163 -0.0091 -0.0081 + -0.0103 0.0338 0.0243 + 69. (0.98953) BD ( 1) C 7- N 28 + ( 36.75%) 0.6062* C 7 s( 22.35%)p 3.47( 77.46%)d 0.01( 0.19%) + 0.0000 0.4727 -0.0079 -0.0063 0.2947 + 0.0085 0.4422 0.0085 0.7011 0.0239 + 0.0050 0.0104 0.0104 0.0180 0.0150 + 0.0253 -0.0072 -0.0057 0.0094 0.0173 + ( 63.25%) 0.7953* N 28 s( 28.09%)p 2.55( 71.71%)d 0.01( 0.20%) + 0.0000 0.5300 -0.0059 -0.0011 -0.3329 + 0.0103 -0.4044 0.0086 -0.6652 0.0087 + 0.0033 0.0020 0.0157 0.0035 0.0266 + 0.0079 -0.0123 -0.0023 0.0278 0.0072 + 70. (0.99070) BD ( 1) C 8- C 9 + ( 55.15%) 0.7426* C 8 s( 25.21%)p 2.96( 74.59%)d 0.01( 0.21%) + 0.0000 0.5019 0.0130 -0.0009 -0.3430 + 0.0242 -0.6997 0.0207 0.3711 -0.0011 + 0.0353 0.0017 -0.0072 -0.0043 -0.0256 + -0.0032 -0.0040 -0.0055 -0.0067 -0.0007 + ( 44.85%) 0.6697* C 9 s( 33.75%)p 1.96( 66.09%)d 0.00( 0.16%) + 0.0000 0.5794 0.0419 -0.0032 0.3073 + 0.0154 0.6339 -0.0063 -0.4053 0.0036 + 0.0183 -0.0145 -0.0025 -0.0065 -0.0202 + 0.0146 -0.0156 0.0116 -0.0009 -0.0037 + 71. (0.98624) BD ( 1) C 8- H 18 + ( 62.15%) 0.7883* C 8 s( 24.59%)p 3.06( 75.32%)d 0.00( 0.10%) + 0.0000 0.4958 -0.0077 0.0011 0.3600 + 0.0173 0.5020 -0.0126 0.6092 -0.0011 + -0.0037 0.0106 -0.0082 0.0160 0.0040 + 0.0179 -0.0102 -0.0041 0.0016 0.0071 + ( 37.85%) 0.6152* H 18 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0014 -0.0216 -0.0126 -0.0143 + -0.0146 -0.0265 -0.0188 + 72. (0.99248) BD ( 1) C 8- H 26 + ( 62.17%) 0.7885* C 8 s( 26.75%)p 2.74( 73.18%)d 0.00( 0.06%) + 0.0000 0.5172 -0.0008 0.0017 0.5848 + 0.0205 -0.2240 -0.0062 -0.5822 0.0155 + 0.0012 -0.0092 0.0003 -0.0194 0.0015 + 0.0074 -0.0008 0.0073 0.0057 0.0040 + ( 37.83%) 0.6150* H 26 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0029 -0.0323 -0.0176 0.0149 + 0.0080 0.0178 0.0177 + 73. (0.98962) BD ( 1) C 8- N 28 + ( 35.61%) 0.5967* C 8 s( 23.41%)p 3.26( 76.37%)d 0.01( 0.22%) + 0.0000 0.4836 -0.0133 -0.0063 -0.6382 + -0.0328 0.4526 0.0184 -0.3874 -0.0070 + -0.0202 -0.0191 0.0253 0.0136 -0.0136 + -0.0108 0.0105 0.0055 -0.0106 -0.0056 + ( 64.39%) 0.8024* N 28 s( 28.92%)p 2.45( 70.94%)d 0.01( 0.15%) + 0.0000 0.5376 -0.0125 0.0011 0.5829 + -0.0052 -0.4497 0.0053 0.4087 -0.0167 + -0.0188 -0.0103 0.0157 0.0068 -0.0062 + -0.0031 0.0062 0.0061 -0.0237 -0.0042 + 74. (0.99750) BD ( 1) C 9- O 30 + ( 31.97%) 0.5654* C 9 s( 31.24%)p 2.19( 68.47%)d 0.01( 0.29%) + 0.0000 0.5585 -0.0220 -0.0019 -0.7291 + -0.0416 0.0878 -0.0177 0.3773 0.0324 + -0.0168 -0.0018 -0.0315 -0.0003 0.0098 + -0.0019 0.0372 -0.0006 -0.0099 -0.0028 + ( 68.03%) 0.8248* O 30 s( 42.15%)p 1.37( 57.55%)d 0.01( 0.30%) + 0.0000 0.6491 -0.0121 -0.0041 0.6654 + -0.0223 -0.0028 -0.1410 0.0102 -0.0034 + -0.3349 0.0073 0.0037 -0.0052 -0.0070 + -0.0377 -0.0111 0.0033 0.0022 0.0345 + 0.0104 -0.0072 -0.0042 + 75. (0.99767) BD ( 1) C 9- O 32 + ( 33.58%) 0.5795* C 9 s( 34.45%)p 1.89( 65.28%)d 0.01( 0.26%) + 0.0000 0.5861 -0.0307 0.0086 0.3321 + 0.0120 -0.7325 -0.0464 -0.0591 0.0129 + -0.0377 0.0064 0.0004 -0.0029 0.0053 + 0.0001 -0.0239 0.0030 -0.0233 0.0001 + ( 66.42%) 0.8150* O 32 s( 43.09%)p 1.31( 56.52%)d 0.01( 0.39%) + 0.0000 0.6561 -0.0202 0.0003 -0.4505 + 0.0146 0.0014 0.5936 -0.0182 -0.0018 + -0.0968 -0.0008 -0.0007 -0.0491 -0.0094 + 0.0040 0.0001 -0.0052 0.0007 -0.0200 + -0.0052 -0.0296 -0.0061 + 76. (0.99392) BD ( 2) C 9- O 32 + ( 28.82%) 0.5369* C 9 s( 0.50%)p99.99( 99.08%)d 0.85( 0.42%) + 0.0000 0.0698 -0.0110 0.0021 0.5080 + -0.0189 0.2196 -0.0144 0.8263 -0.0331 + -0.0158 -0.0126 0.0275 -0.0023 -0.0402 + -0.0102 0.0298 -0.0001 -0.0073 0.0204 + ( 71.18%) 0.8437* O 32 s( 0.55%)p99.99( 99.10%)d 0.64( 0.35%) + 0.0000 0.0742 -0.0029 -0.0005 0.4291 + -0.0025 0.0004 0.3762 -0.0051 -0.0001 + 0.8156 -0.0085 0.0011 0.0111 -0.0034 + -0.0239 0.0026 0.0412 -0.0049 -0.0313 + 0.0027 -0.0097 0.0011 + 77. (0.99757) BD ( 1) C 10- O 31 + ( 31.96%) 0.5654* C 10 s( 31.25%)p 2.19( 68.46%)d 0.01( 0.29%) + 0.0000 0.5586 -0.0218 -0.0018 0.5251 + 0.0118 -0.4877 -0.0398 0.4099 0.0354 + -0.0382 -0.0001 0.0302 -0.0009 -0.0187 + -0.0020 0.0093 0.0021 -0.0083 -0.0025 + ( 68.04%) 0.8248* O 31 s( 42.15%)p 1.37( 57.56%)d 0.01( 0.29%) + 0.0000 0.6491 -0.0118 -0.0045 -0.5274 + 0.0218 -0.0010 0.4055 -0.0112 -0.0031 + -0.3637 0.0081 0.0042 -0.0319 -0.0114 + 0.0285 0.0093 -0.0277 -0.0073 0.0002 + 0.0049 -0.0031 -0.0034 + 78. (0.99763) BD ( 1) C 10- O 33 + ( 33.56%) 0.5793* C 10 s( 34.28%)p 1.91( 65.45%)d 0.01( 0.26%) + 0.0000 0.5847 -0.0299 0.0083 -0.7833 + -0.0430 -0.1945 -0.0168 -0.0282 0.0164 + 0.0138 -0.0011 0.0004 0.0022 0.0032 + -0.0032 0.0425 -0.0065 -0.0240 -0.0004 + ( 66.44%) 0.8151* O 33 s( 42.79%)p 1.33( 56.82%)d 0.01( 0.39%) + 0.0000 0.6539 -0.0202 0.0003 0.7401 + -0.0232 -0.0023 -0.0242 0.0009 0.0001 + -0.1388 0.0002 -0.0005 0.0044 0.0026 + -0.0117 -0.0004 -0.0001 0.0004 0.0523 + 0.0104 -0.0288 -0.0063 + 79. (0.99398) BD ( 2) C 10- O 33 + ( 28.80%) 0.5366* C 10 s( 0.64%)p99.99( 98.94%)d 0.66( 0.42%) + 0.0000 0.0791 -0.0104 0.0033 -0.1206 + -0.0022 0.6119 -0.0274 0.7738 -0.0293 + -0.0376 -0.0034 -0.0457 -0.0042 -0.0014 + -0.0024 0.0065 0.0120 -0.0047 0.0215 + ( 71.20%) 0.8438* O 33 s( 0.77%)p99.99( 98.87%)d 0.46( 0.35%) + 0.0000 0.0878 -0.0035 -0.0005 0.0840 + -0.0034 -0.0003 0.6467 -0.0059 0.0003 + 0.7506 -0.0078 0.0009 0.0379 -0.0040 + 0.0429 -0.0051 0.0024 -0.0003 0.0000 + 0.0026 -0.0139 0.0014 + 80. (0.99847) BD ( 1) O 34- H 35 + ( 76.57%) 0.8750* O 34 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) + 0.0000 0.5042 0.0129 0.0014 -0.7826 + 0.0307 -0.0008 0.0706 -0.0142 0.0008 + 0.3536 -0.0107 -0.0025 0.0141 -0.0031 + -0.0231 -0.0151 -0.0116 0.0032 0.0213 + 0.0160 -0.0068 -0.0028 + ( 23.43%) 0.4840* H 35 s( 99.56%)p 0.00( 0.44%) + 0.9978 -0.0020 0.0577 0.0007 -0.0043 + 0.0006 -0.0264 -0.0185 + 81. (0.99846) BD ( 1) O 34- H 36 + ( 76.69%) 0.8757* O 34 s( 25.64%)p 2.89( 74.17%)d 0.01( 0.19%) + 0.0000 0.5063 0.0109 0.0006 0.3845 + -0.0246 0.0016 -0.7185 0.0235 -0.0010 + 0.2765 -0.0083 -0.0021 -0.0069 -0.0148 + -0.0013 0.0074 -0.0228 -0.0102 -0.0272 + -0.0087 -0.0093 -0.0048 + ( 23.31%) 0.4828* H 36 s( 99.56%)p 0.00( 0.44%) + 0.9978 -0.0025 -0.0274 0.0027 0.0535 + 0.0022 -0.0212 -0.0185 + ---------------- non-Lewis ---------------------------------------------------- + 82. (0.11326) LV ( 1)Ni 27 s( 99.17%)p 0.00( 0.21%)d 0.01( 0.62%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9958 0.0059 + 0.0000 0.0000 0.0054 -0.0096 0.0000 + 0.0000 0.0121 -0.0170 0.0000 0.0000 + -0.0281 0.0273 -0.0555 -0.0022 -0.0223 + 0.0017 -0.0304 0.0042 0.0400 0.0015 + -0.0050 -0.0013 -0.0009 0.0006 0.0014 + 0.0006 -0.0005 -0.0023 0.0000 + 83. (0.00882) BD*( 1) C 1- C 3 + ( 49.97%) 0.7069* C 1 s( 29.32%)p 2.40( 70.51%)d 0.01( 0.16%) + 0.0000 0.5415 -0.0038 -0.0014 -0.5650 + 0.0247 0.4598 0.0093 -0.4170 0.0009 + -0.0172 -0.0104 0.0243 0.0084 -0.0103 + -0.0073 0.0167 0.0007 -0.0105 -0.0009 + ( 50.03%) -0.7073* C 3 s( 27.50%)p 2.63( 72.31%)d 0.01( 0.20%) + 0.0000 0.5244 -0.0024 -0.0023 0.5306 + 0.0222 -0.5111 0.0092 0.4238 -0.0078 + -0.0214 -0.0081 0.0187 0.0077 -0.0302 + -0.0059 -0.0080 0.0010 0.0011 -0.0029 + 84. (0.01266) BD*( 1) C 1- H 11 + ( 38.27%) 0.6186* C 1 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) + 0.0000 -0.4896 -0.0070 0.0003 -0.7304 + -0.0019 0.0999 -0.0180 0.4642 -0.0127 + -0.0007 0.0046 -0.0004 0.0215 0.0017 + -0.0021 0.0059 -0.0147 -0.0067 0.0014 + ( 61.73%) -0.7857* H 11 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0038 0.0336 0.0227 -0.0006 + -0.0023 -0.0155 -0.0152 + 85. (0.00786) BD*( 1) C 1- H 19 + ( 37.81%) 0.6149* C 1 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.08%) + 0.0000 -0.4856 -0.0009 -0.0026 -0.2097 + -0.0116 -0.3750 -0.0020 -0.7606 0.0131 + 0.0098 -0.0045 0.0044 -0.0084 0.0022 + -0.0164 0.0010 0.0045 -0.0002 -0.0178 + ( 62.19%) -0.7886* H 19 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0023 0.0147 0.0070 0.0170 + 0.0128 0.0320 0.0244 + 86. (0.01335) BD*( 1) C 1- N 28 + ( 63.44%) 0.7965* C 1 s( 23.07%)p 3.33( 76.73%)d 0.01( 0.20%) + 0.0000 0.4802 -0.0119 -0.0024 -0.3187 + -0.0176 -0.7962 -0.0231 0.1752 0.0173 + 0.0182 0.0177 0.0041 -0.0054 -0.0042 + -0.0112 -0.0156 -0.0195 -0.0183 -0.0130 + ( 36.56%) -0.6046* N 28 s( 29.30%)p 2.41( 70.52%)d 0.01( 0.18%) + 0.0000 0.5411 -0.0144 -0.0008 0.2268 + 0.0031 0.7913 -0.0183 -0.1648 -0.0093 + 0.0245 0.0092 0.0038 -0.0042 -0.0270 + -0.0052 -0.0128 -0.0063 -0.0104 -0.0047 + 87. (0.05158) BD*( 1) C 2- C 10 + ( 44.86%) 0.6698* C 2 s( 25.19%)p 2.96( 74.60%)d 0.01( 0.21%) + 0.0000 -0.5018 -0.0126 0.0008 0.3288 + -0.0015 0.6677 -0.0307 -0.4372 0.0038 + -0.0110 -0.0054 0.0163 0.0002 0.0259 + 0.0049 0.0311 -0.0006 0.0014 0.0000 + ( 55.14%) -0.7426* C 10 s( 33.76%)p 1.96( 66.08%)d 0.00( 0.16%) + 0.0000 -0.5796 -0.0410 0.0032 -0.3027 + 0.0135 -0.5862 -0.0075 0.4747 -0.0032 + -0.0180 0.0132 0.0160 -0.0151 0.0159 + -0.0040 0.0129 -0.0112 -0.0024 0.0049 + 88. (0.00555) BD*( 1) C 2- H 12 + ( 37.89%) 0.6155* C 2 s( 24.56%)p 3.07( 75.35%)d 0.00( 0.09%) + 0.0000 -0.4955 0.0073 -0.0012 -0.1798 + 0.0210 -0.6450 -0.0055 -0.5520 0.0012 + -0.0100 -0.0069 -0.0075 -0.0037 0.0023 + -0.0232 -0.0060 0.0112 -0.0011 -0.0038 + ( 62.11%) -0.7881* H 12 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0014 -0.0025 0.0041 0.0284 + 0.0199 0.0249 0.0167 + 89. (0.01086) BD*( 1) C 2- H 20 + ( 37.86%) 0.6153* C 2 s( 26.71%)p 2.74( 73.23%)d 0.00( 0.06%) + 0.0000 -0.5168 0.0006 -0.0012 0.5496 + 0.0170 -0.2679 -0.0139 0.5982 -0.0144 + -0.0008 0.0079 -0.0019 -0.0182 -0.0016 + 0.0088 0.0009 -0.0083 -0.0058 -0.0048 + ( 62.14%) -0.7883* H 20 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0028 -0.0321 -0.0173 0.0148 + 0.0075 -0.0188 -0.0179 + 90. (0.00973) BD*( 1) C 2- N 29 + ( 64.36%) 0.8023* C 2 s( 23.51%)p 3.24( 76.28%)d 0.01( 0.22%) + 0.0000 0.4846 -0.0141 -0.0059 0.7438 + 0.0333 -0.2527 -0.0157 -0.3798 -0.0066 + -0.0160 -0.0111 -0.0252 -0.0162 0.0121 + 0.0045 0.0172 0.0161 -0.0115 -0.0055 + ( 35.64%) -0.5970* N 29 s( 28.95%)p 2.45( 70.91%)d 0.00( 0.14%) + 0.0000 0.5379 -0.0127 0.0011 -0.7111 + 0.0077 0.2059 -0.0005 0.4008 -0.0164 + -0.0121 -0.0089 -0.0138 -0.0063 0.0090 + 0.0036 0.0158 0.0082 -0.0236 -0.0046 + 91. (0.00891) BD*( 1) C 3- C 4 + ( 50.04%) 0.7074* C 3 s( 27.52%)p 2.63( 72.28%)d 0.01( 0.20%) + 0.0000 -0.5246 0.0027 0.0023 0.7302 + 0.0060 -0.1242 -0.0233 -0.4165 0.0079 + -0.0013 0.0034 0.0351 0.0092 0.0028 + -0.0026 -0.0232 -0.0076 -0.0006 0.0030 + ( 49.96%) -0.7068* C 4 s( 29.34%)p 2.40( 70.50%)d 0.01( 0.16%) + 0.0000 -0.5417 0.0039 0.0013 -0.7093 + 0.0073 0.1827 -0.0254 0.4097 -0.0007 + 0.0211 0.0038 0.0221 0.0109 -0.0131 + -0.0024 -0.0117 -0.0100 0.0110 0.0011 + 92. (0.00436) BD*( 1) C 3- H 13 + ( 36.85%) 0.6070* C 3 s( 22.09%)p 3.52( 77.82%)d 0.00( 0.09%) + 0.0000 -0.4700 0.0036 -0.0036 -0.3929 + 0.0050 -0.7781 0.0100 0.1345 0.0138 + 0.0068 -0.0180 -0.0030 0.0018 -0.0059 + 0.0037 -0.0050 0.0132 -0.0031 0.0150 + ( 63.15%) -0.7947* H 13 s( 99.76%)p 0.00( 0.24%) + -0.9988 0.0017 0.0158 0.0142 0.0310 + 0.0280 -0.0134 -0.0051 + 93. (0.00947) BD*( 1) C 3- H 21 + ( 38.28%) 0.6187* C 3 s( 22.76%)p 3.39( 77.16%)d 0.00( 0.08%) + 0.0000 -0.4770 -0.0065 0.0002 0.1668 + -0.0116 0.3403 -0.0229 0.7919 0.0098 + -0.0048 -0.0030 -0.0062 -0.0065 -0.0121 + -0.0133 0.0036 0.0023 0.0096 -0.0172 + ( 61.72%) -0.7856* H 21 s( 99.74%)p 0.00( 0.26%) + -0.9987 0.0026 -0.0006 -0.0043 -0.0016 + -0.0088 -0.0407 -0.0283 + 94. (0.00786) BD*( 1) C 4- H 14 + ( 37.89%) 0.6156* C 4 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.08%) + 0.0000 -0.4850 -0.0010 -0.0026 -0.1705 + 0.0048 -0.3924 -0.0105 -0.7620 0.0132 + 0.0018 -0.0054 -0.0007 -0.0080 0.0049 + -0.0167 -0.0098 0.0030 -0.0004 -0.0178 + ( 62.11%) -0.7881* H 14 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0023 0.0049 0.0060 0.0221 + 0.0133 0.0313 0.0247 + 95. (0.01260) BD*( 1) C 4- H 22 + ( 38.26%) 0.6185* C 4 s( 24.02%)p 3.16( 75.90%)d 0.00( 0.08%) + 0.0000 -0.4900 -0.0070 0.0005 0.5092 + -0.0131 -0.5281 -0.0122 0.4694 -0.0124 + -0.0059 0.0152 0.0020 -0.0145 0.0003 + 0.0163 -0.0010 0.0001 -0.0067 0.0011 + ( 61.74%) -0.7857* H 22 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0038 -0.0205 -0.0152 0.0266 + 0.0169 -0.0157 -0.0154 + 96. (0.01325) BD*( 1) C 4- N 29 + ( 63.39%) 0.7962* C 4 s( 23.07%)p 3.33( 76.73%)d 0.01( 0.20%) + 0.0000 0.4802 -0.0117 -0.0023 -0.4535 + -0.0084 -0.7286 -0.0273 0.1723 0.0174 + 0.0203 0.0240 -0.0054 -0.0059 0.0008 + -0.0109 -0.0126 -0.0111 -0.0184 -0.0131 + ( 36.61%) -0.6050* N 29 s( 29.23%)p 2.41( 70.59%)d 0.01( 0.18%) + 0.0000 0.5405 -0.0141 -0.0008 0.5050 + -0.0166 0.6509 -0.0084 -0.1637 -0.0095 + 0.0199 0.0087 -0.0242 -0.0018 -0.0132 + -0.0065 -0.0194 -0.0069 -0.0109 -0.0046 + 97. (0.00910) BD*( 1) C 5- C 6 + ( 50.13%) 0.7080* C 5 s( 28.65%)p 2.48( 71.14%)d 0.01( 0.21%) + 0.0000 0.5353 -0.0023 -0.0014 0.4680 + -0.0176 -0.7007 -0.0090 0.0277 -0.0126 + -0.0319 -0.0160 0.0134 0.0007 -0.0086 + -0.0020 -0.0040 -0.0067 -0.0193 -0.0109 + ( 49.87%) -0.7062* C 6 s( 27.42%)p 2.64( 72.38%)d 0.01( 0.20%) + 0.0000 0.5236 -0.0037 -0.0034 -0.4178 + -0.0193 0.7404 -0.0041 -0.0225 -0.0126 + -0.0204 -0.0117 -0.0002 0.0002 0.0038 + 0.0002 -0.0282 -0.0058 -0.0242 -0.0064 + 98. (0.01044) BD*( 1) C 5- H 15 + ( 38.27%) 0.6187* C 5 s( 24.69%)p 3.05( 75.22%)d 0.00( 0.09%) + 0.0000 -0.4969 -0.0049 -0.0007 -0.1706 + 0.0277 -0.4658 0.0085 0.7108 0.0063 + -0.0052 -0.0060 0.0059 0.0074 -0.0070 + 0.0185 -0.0023 0.0052 0.0108 -0.0130 + ( 61.73%) -0.7857* H 15 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0031 -0.0027 0.0031 0.0179 + 0.0134 -0.0338 -0.0243 + 99. (0.00593) BD*( 1) C 5- H 23 + ( 36.84%) 0.6069* C 5 s( 24.13%)p 3.14( 75.77%)d 0.00( 0.10%) + 0.0000 -0.4913 0.0003 -0.0036 0.8487 + -0.0110 0.1913 -0.0081 -0.0136 0.0217 + 0.0061 -0.0119 0.0075 0.0029 0.0008 + -0.0005 0.0105 -0.0193 -0.0089 0.0128 + ( 63.16%) -0.7948* H 23 s( 99.75%)p 0.00( 0.25%) + -0.9987 0.0023 -0.0389 -0.0289 -0.0083 + -0.0078 -0.0062 -0.0012 + 100. (0.01337) BD*( 1) C 5- N 29 + ( 63.20%) 0.7950* C 5 s( 22.46%)p 3.44( 77.35%)d 0.01( 0.19%) + 0.0000 0.4738 -0.0081 -0.0061 0.1714 + 0.0008 0.5024 0.0118 0.7007 0.0239 + 0.0087 0.0079 0.0062 0.0090 0.0186 + 0.0290 -0.0033 -0.0084 0.0101 0.0169 + ( 36.80%) -0.6066* N 29 s( 28.16%)p 2.54( 71.64%)d 0.01( 0.20%) + 0.0000 0.5306 -0.0064 -0.0010 -0.1216 + 0.0011 -0.5116 0.0138 -0.6630 0.0084 + 0.0121 0.0029 0.0115 0.0042 0.0288 + 0.0077 0.0003 -0.0013 0.0277 0.0073 + 101. (0.00900) BD*( 1) C 6- C 7 + ( 49.86%) 0.7061* C 6 s( 27.37%)p 2.65( 72.43%)d 0.01( 0.20%) + 0.0000 -0.5231 0.0034 0.0035 -0.8439 + -0.0080 -0.1066 0.0177 0.0138 0.0125 + -0.0209 -0.0021 -0.0038 -0.0002 -0.0023 + -0.0003 -0.0277 -0.0129 0.0241 0.0064 + ( 50.14%) -0.7081* C 7 s( 28.66%)p 2.48( 71.13%)d 0.01( 0.21%) + 0.0000 -0.5353 0.0024 0.0016 0.8418 + -0.0029 0.0409 0.0192 -0.0205 0.0129 + 0.0057 -0.0015 0.0143 0.0022 -0.0056 + 0.0004 -0.0313 -0.0185 0.0191 0.0116 + 102. (0.01125) BD*( 1) C 6- H 16 + ( 38.44%) 0.6200* C 6 s( 22.02%)p 3.53( 77.84%)d 0.01( 0.14%) + 0.0000 -0.4691 -0.0132 -0.0024 0.2237 + 0.0133 0.4355 0.0274 -0.7328 0.0273 + 0.0070 -0.0037 -0.0035 0.0089 -0.0082 + 0.0176 -0.0051 0.0025 -0.0267 -0.0114 + ( 61.56%) -0.7846* H 16 s( 99.55%)p 0.00( 0.45%) + -0.9977 0.0066 -0.0248 -0.0095 -0.0512 + -0.0191 0.0188 0.0207 + 103. (0.00734) BD*( 1) C 6- H 24 + ( 36.44%) 0.6036* C 6 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) + 0.0000 -0.4802 0.0069 -0.0036 0.2455 + 0.0034 0.4985 0.0064 0.6778 -0.0149 + 0.0073 -0.0058 0.0051 -0.0097 0.0105 + -0.0201 -0.0054 0.0045 0.0027 -0.0127 + ( 63.56%) -0.7973* H 24 s( 99.75%)p 0.00( 0.25%) + -0.9987 0.0018 -0.0137 -0.0091 -0.0277 + -0.0186 -0.0228 -0.0247 + 104. (0.00596) BD*( 1) C 7- H 17 + ( 36.74%) 0.6061* C 7 s( 24.18%)p 3.13( 75.72%)d 0.00( 0.10%) + 0.0000 -0.4917 -0.0001 -0.0038 -0.3516 + -0.0004 0.7952 -0.0136 -0.0233 0.0227 + -0.0091 0.0148 -0.0041 -0.0024 0.0069 + 0.0028 -0.0095 0.0165 -0.0098 0.0124 + ( 63.26%) -0.7954* H 17 s( 99.74%)p 0.00( 0.26%) + -0.9987 0.0023 0.0167 0.0113 -0.0364 + -0.0282 -0.0067 -0.0010 + 105. (0.01034) BD*( 1) C 7- H 25 + ( 38.23%) 0.6183* C 7 s( 24.75%)p 3.04( 75.16%)d 0.00( 0.09%) + 0.0000 -0.4974 -0.0044 -0.0007 -0.2795 + -0.0097 -0.4097 0.0274 0.7105 0.0058 + 0.0008 -0.0068 -0.0100 0.0105 -0.0006 + 0.0169 0.0054 0.0042 0.0119 -0.0127 + ( 61.77%) -0.7859* H 25 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0030 0.0163 0.0091 0.0081 + 0.0103 -0.0338 -0.0243 + 106. (0.01355) BD*( 1) C 7- N 28 + ( 63.25%) 0.7953* C 7 s( 22.35%)p 3.47( 77.46%)d 0.01( 0.19%) + 0.0000 0.4727 -0.0079 -0.0063 0.2947 + 0.0085 0.4422 0.0085 0.7011 0.0239 + 0.0050 0.0104 0.0104 0.0180 0.0150 + 0.0253 -0.0072 -0.0057 0.0094 0.0173 + ( 36.75%) -0.6062* N 28 s( 28.09%)p 2.55( 71.71%)d 0.01( 0.20%) + 0.0000 0.5300 -0.0059 -0.0011 -0.3329 + 0.0103 -0.4044 0.0086 -0.6652 0.0087 + 0.0033 0.0020 0.0157 0.0035 0.0266 + 0.0079 -0.0123 -0.0023 0.0278 0.0072 + 107. (0.05134) BD*( 1) C 8- C 9 + ( 44.85%) 0.6697* C 8 s( 25.21%)p 2.96( 74.59%)d 0.01( 0.21%) + 0.0000 -0.5019 -0.0130 0.0009 0.3430 + -0.0242 0.6997 -0.0207 -0.3711 0.0011 + -0.0353 -0.0017 0.0072 0.0043 0.0256 + 0.0032 0.0040 0.0055 0.0067 0.0007 + ( 55.15%) -0.7426* C 9 s( 33.75%)p 1.96( 66.09%)d 0.00( 0.16%) + 0.0000 -0.5794 -0.0419 0.0032 -0.3073 + -0.0154 -0.6339 0.0063 0.4053 -0.0036 + -0.0183 0.0145 0.0025 0.0065 0.0202 + -0.0146 0.0156 -0.0116 0.0009 0.0037 + 108. (0.00573) BD*( 1) C 8- H 18 + ( 37.85%) 0.6152* C 8 s( 24.59%)p 3.06( 75.32%)d 0.00( 0.10%) + 0.0000 -0.4958 0.0077 -0.0011 -0.3600 + -0.0173 -0.5020 0.0126 -0.6092 0.0011 + 0.0037 -0.0106 0.0082 -0.0160 -0.0040 + -0.0179 0.0102 0.0041 -0.0016 -0.0071 + ( 62.15%) -0.7883* H 18 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0014 0.0216 0.0126 0.0143 + 0.0146 0.0265 0.0188 + 109. (0.01128) BD*( 1) C 8- H 26 + ( 37.83%) 0.6150* C 8 s( 26.75%)p 2.74( 73.18%)d 0.00( 0.06%) + 0.0000 -0.5172 0.0008 -0.0017 -0.5848 + -0.0205 0.2240 0.0062 0.5822 -0.0155 + -0.0012 0.0092 -0.0003 0.0194 -0.0015 + -0.0074 0.0008 -0.0073 -0.0057 -0.0040 + ( 62.17%) -0.7885* H 26 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0029 0.0323 0.0176 -0.0149 + -0.0080 -0.0178 -0.0177 + 110. (0.00961) BD*( 1) C 8- N 28 + ( 64.39%) 0.8024* C 8 s( 23.41%)p 3.26( 76.37%)d 0.01( 0.22%) + 0.0000 0.4836 -0.0133 -0.0063 -0.6382 + -0.0328 0.4526 0.0184 -0.3874 -0.0070 + -0.0202 -0.0191 0.0253 0.0136 -0.0136 + -0.0108 0.0105 0.0055 -0.0106 -0.0056 + ( 35.61%) -0.5967* N 28 s( 28.92%)p 2.45( 70.94%)d 0.01( 0.15%) + 0.0000 0.5376 -0.0125 0.0011 0.5829 + -0.0052 -0.4497 0.0053 0.4087 -0.0167 + -0.0188 -0.0103 0.0157 0.0068 -0.0062 + -0.0031 0.0062 0.0061 -0.0237 -0.0042 + 111. (0.03585) BD*( 1) C 9- O 30 + ( 68.03%) 0.8248* C 9 s( 31.24%)p 2.19( 68.47%)d 0.01( 0.29%) + 0.0000 0.5585 -0.0220 -0.0019 -0.7291 + -0.0416 0.0878 -0.0177 0.3773 0.0324 + -0.0168 -0.0018 -0.0315 -0.0003 0.0098 + -0.0019 0.0372 -0.0006 -0.0099 -0.0028 + ( 31.97%) -0.5654* O 30 s( 42.15%)p 1.37( 57.55%)d 0.01( 0.30%) + 0.0000 0.6491 -0.0121 -0.0041 0.6654 + -0.0223 -0.0028 -0.1410 0.0102 -0.0034 + -0.3349 0.0073 0.0037 -0.0052 -0.0070 + -0.0377 -0.0111 0.0033 0.0022 0.0345 + 0.0104 -0.0072 -0.0042 + 112. (0.02105) BD*( 1) C 9- O 32 + ( 66.42%) 0.8150* C 9 s( 34.45%)p 1.89( 65.28%)d 0.01( 0.26%) + 0.0000 0.5861 -0.0307 0.0086 0.3321 + 0.0120 -0.7325 -0.0464 -0.0591 0.0129 + -0.0377 0.0064 0.0004 -0.0029 0.0053 + 0.0001 -0.0239 0.0030 -0.0233 0.0001 + ( 33.58%) -0.5795* O 32 s( 43.09%)p 1.31( 56.52%)d 0.01( 0.39%) + 0.0000 0.6561 -0.0202 0.0003 -0.4505 + 0.0146 0.0014 0.5936 -0.0182 -0.0018 + -0.0968 -0.0008 -0.0007 -0.0491 -0.0094 + 0.0040 0.0001 -0.0052 0.0007 -0.0200 + -0.0052 -0.0296 -0.0061 + 113. (0.13525) BD*( 2) C 9- O 32 + ( 71.18%) 0.8437* C 9 s( 0.50%)p99.99( 99.08%)d 0.85( 0.42%) + 0.0000 0.0698 -0.0110 0.0021 0.5080 + -0.0189 0.2196 -0.0144 0.8263 -0.0331 + -0.0158 -0.0126 0.0275 -0.0023 -0.0402 + -0.0102 0.0298 -0.0001 -0.0073 0.0204 + ( 28.82%) -0.5369* O 32 s( 0.55%)p99.99( 99.10%)d 0.64( 0.35%) + 0.0000 0.0742 -0.0029 -0.0005 0.4291 + -0.0025 0.0004 0.3762 -0.0051 -0.0001 + 0.8156 -0.0085 0.0011 0.0111 -0.0034 + -0.0239 0.0026 0.0412 -0.0049 -0.0313 + 0.0027 -0.0097 0.0011 + 114. (0.03584) BD*( 1) C 10- O 31 + ( 68.04%) 0.8248* C 10 s( 31.25%)p 2.19( 68.46%)d 0.01( 0.29%) + 0.0000 0.5586 -0.0218 -0.0018 0.5251 + 0.0118 -0.4877 -0.0398 0.4099 0.0354 + -0.0382 -0.0001 0.0302 -0.0009 -0.0187 + -0.0020 0.0093 0.0021 -0.0083 -0.0025 + ( 31.96%) -0.5654* O 31 s( 42.15%)p 1.37( 57.56%)d 0.01( 0.29%) + 0.0000 0.6491 -0.0118 -0.0045 -0.5274 + 0.0218 -0.0010 0.4055 -0.0112 -0.0031 + -0.3637 0.0081 0.0042 -0.0319 -0.0114 + 0.0285 0.0093 -0.0277 -0.0073 0.0002 + 0.0049 -0.0031 -0.0034 + 115. (0.02167) BD*( 1) C 10- O 33 + ( 66.44%) 0.8151* C 10 s( 34.28%)p 1.91( 65.45%)d 0.01( 0.26%) + 0.0000 0.5847 -0.0299 0.0083 -0.7833 + -0.0430 -0.1945 -0.0168 -0.0282 0.0164 + 0.0138 -0.0011 0.0004 0.0022 0.0032 + -0.0032 0.0425 -0.0065 -0.0240 -0.0004 + ( 33.56%) -0.5793* O 33 s( 42.79%)p 1.33( 56.82%)d 0.01( 0.39%) + 0.0000 0.6539 -0.0202 0.0003 0.7401 + -0.0232 -0.0023 -0.0242 0.0009 0.0001 + -0.1388 0.0002 -0.0005 0.0044 0.0026 + -0.0117 -0.0004 -0.0001 0.0004 0.0523 + 0.0104 -0.0288 -0.0063 + 116. (0.13361) BD*( 2) C 10- O 33 + ( 71.20%) 0.8438* C 10 s( 0.64%)p99.99( 98.94%)d 0.66( 0.42%) + 0.0000 0.0791 -0.0104 0.0033 -0.1206 + -0.0022 0.6119 -0.0274 0.7738 -0.0293 + -0.0376 -0.0034 -0.0457 -0.0042 -0.0014 + -0.0024 0.0065 0.0120 -0.0047 0.0215 + ( 28.80%) -0.5366* O 33 s( 0.77%)p99.99( 98.87%)d 0.46( 0.35%) + 0.0000 0.0878 -0.0035 -0.0005 0.0840 + -0.0034 -0.0003 0.6467 -0.0059 0.0003 + 0.7506 -0.0078 0.0009 0.0379 -0.0040 + 0.0429 -0.0051 0.0024 -0.0003 0.0000 + 0.0026 -0.0139 0.0014 + 117. (0.00136) BD*( 1) O 34- H 35 + ( 23.43%) 0.4840* O 34 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) + 0.0000 -0.5042 -0.0129 -0.0014 0.7826 + -0.0307 0.0008 -0.0706 0.0142 -0.0008 + -0.3536 0.0107 0.0025 -0.0141 0.0031 + 0.0231 0.0151 0.0116 -0.0032 -0.0213 + -0.0160 0.0068 0.0028 + ( 76.57%) -0.8750* H 35 s( 99.56%)p 0.00( 0.44%) + -0.9978 0.0020 -0.0577 -0.0007 0.0043 + -0.0006 0.0264 0.0185 + 118. (0.00178) BD*( 1) O 34- H 36 + ( 23.31%) 0.4828* O 34 s( 25.64%)p 2.89( 74.17%)d 0.01( 0.19%) + 0.0000 -0.5063 -0.0109 -0.0006 -0.3845 + 0.0246 -0.0016 0.7185 -0.0235 0.0010 + -0.2765 0.0083 0.0021 0.0069 0.0148 + 0.0013 -0.0074 0.0228 0.0102 0.0272 + 0.0087 0.0093 0.0048 + ( 76.69%) -0.8757* H 36 s( 99.56%)p 0.00( 0.44%) + -0.9978 0.0025 0.0274 -0.0027 -0.0535 + -0.0022 0.0212 0.0185 + 119. (0.00282) RY ( 1) C 1 s( 1.08%)p85.24( 91.87%)d 6.54( 7.05%) + 0.0000 0.0024 0.0926 0.0468 0.0073 + 0.4955 -0.0345 -0.1834 -0.0139 -0.7989 + -0.1541 0.0461 0.0219 0.1102 0.0722 + 0.0564 0.0925 -0.1004 0.0353 0.0610 + 120. (0.00197) RY ( 2) C 1 s( 8.47%)p 8.06( 68.27%)d 2.75( 23.26%) + 0.0000 0.0129 0.2901 -0.0187 -0.0215 + -0.6221 -0.0001 0.3216 -0.0066 -0.4380 + -0.1196 0.1911 -0.1404 -0.0309 -0.1617 + 0.1730 -0.1567 0.1677 0.2196 -0.0640 + 121. (0.00114) RY ( 3) C 1 s( 32.02%)p 1.37( 43.76%)d 0.76( 24.22%) + 0.0000 -0.0055 0.5639 -0.0475 -0.0122 + 0.3456 -0.0227 0.5374 0.0171 0.1685 + -0.1141 0.1717 -0.1122 -0.1717 0.0973 + -0.2559 0.2316 0.0771 -0.1231 0.0891 + 122. (0.00064) RY ( 4) C 1 s( 10.53%)p 1.18( 12.43%)d 7.31( 77.04%) + 0.0000 -0.0015 0.3076 0.1035 0.0069 + -0.2187 0.0169 -0.2749 -0.0101 -0.0214 + -0.1035 0.1076 0.2126 0.0773 0.3922 + -0.1168 -0.4120 0.0558 -0.5439 0.2465 + 123. (0.00043) RY ( 5) C 1 s( 14.27%)p 1.64( 23.36%)d 4.37( 62.37%) + 0.0000 0.0130 0.3764 -0.0278 -0.0162 + 0.1331 0.0082 -0.4518 -0.0067 0.1068 + 0.3465 -0.0445 -0.4752 0.0793 -0.0543 + 0.0107 -0.1182 0.4118 0.2677 0.1063 + 124. (0.00021) RY ( 6) C 1 s( 25.56%)p 0.03( 0.77%)d 2.88( 73.67%) + 0.0000 -0.0053 0.5013 0.0647 0.0089 + -0.0397 -0.0025 -0.0720 0.0026 0.0299 + 0.2685 -0.3291 0.3039 0.1048 -0.3739 + 0.3536 0.1830 -0.2740 -0.2250 -0.1703 + 125. (0.00016) RY ( 7) C 1 s( 4.01%)p 1.06( 4.26%)d22.87( 91.72%) + 0.0000 0.0067 0.1388 0.1442 -0.0041 + -0.1082 -0.0320 -0.0763 0.0094 0.1549 + -0.5265 -0.3988 0.1554 0.2592 0.3372 + 0.1462 0.3117 0.2501 0.3076 0.0149 + 126. (0.00011) RY ( 8) C 1 s( 3.29%)p 1.27( 4.17%)d28.16( 92.54%) + 0.0000 0.0026 0.1763 -0.0423 0.0033 + 0.0724 0.0139 -0.0723 -0.0106 0.1760 + -0.3216 0.0425 -0.3797 0.1794 0.0997 + 0.0203 -0.3481 -0.5786 0.1298 -0.4007 + 127. (0.00006) RY ( 9) C 1 s( 4.50%)p 5.69( 25.59%)d15.54( 69.91%) + 128. (0.00005) RY (10) C 1 s( 13.88%)p 0.28( 3.94%)d 5.92( 82.17%) + 129. (0.00005) RY (11) C 1 s( 1.88%)p 7.02( 13.17%)d45.24( 84.95%) + 130. (0.00002) RY (12) C 1 s( 53.67%)p 0.02( 1.27%)d 0.84( 45.06%) + 131. (0.00001) RY (13) C 1 s( 2.14%)p 0.59( 1.25%)d45.15( 96.61%) + 132. (0.00001) RY (14) C 1 s( 23.97%)p 0.20( 4.85%)d 2.97( 71.18%) + 133. (0.00000) RY (15) C 1 s( 0.79%)p 1.88( 1.48%)d99.99( 97.73%) + 134. (0.00327) RY ( 1) C 2 s( 1.68%)p51.10( 85.84%)d 7.43( 12.48%) + 0.0000 0.0061 0.1246 0.0351 0.0246 + -0.8631 -0.0292 -0.1587 -0.0190 -0.2941 + 0.0255 -0.0531 0.3014 -0.0634 -0.0908 + 0.0811 -0.0147 -0.0887 0.0505 0.0313 + 135. (0.00190) RY ( 2) C 2 s( 0.83%)p93.36( 77.49%)d26.12( 21.68%) + 0.0000 -0.0156 0.0603 0.0665 0.0382 + -0.0641 0.0174 0.8570 -0.0214 -0.1847 + -0.0967 0.1503 0.0751 -0.0025 -0.1402 + -0.0817 -0.3603 0.1347 0.0672 0.0196 + 136. (0.00141) RY ( 3) C 2 s( 17.82%)p 3.58( 63.74%)d 1.03( 18.44%) + 0.0000 -0.0012 0.4221 0.0020 0.0303 + -0.2070 -0.0050 0.0441 0.0039 0.7692 + -0.1078 -0.1218 0.0527 0.2079 -0.0753 + -0.0538 -0.0885 0.1145 0.1663 -0.2341 + 137. (0.00082) RY ( 4) C 2 s( 52.06%)p 0.32( 16.58%)d 0.60( 31.36%) + 0.0000 0.0035 0.7186 -0.0647 0.0038 + 0.2994 0.0080 0.0755 -0.0115 -0.2651 + 0.3749 -0.1989 0.1855 0.0088 -0.1541 + 0.1335 0.2058 -0.1127 -0.0481 0.0060 + 138. (0.00046) RY ( 5) C 2 s( 12.18%)p 0.48( 5.87%)d 6.73( 81.95%) + 0.0000 -0.0112 0.3305 0.1114 0.0015 + -0.1281 0.0231 -0.1676 -0.0058 -0.1166 + -0.1109 0.0188 -0.7239 0.0798 -0.1238 + 0.0785 -0.3516 0.0365 -0.2945 0.2080 + 139. (0.00031) RY ( 6) C 2 s( 7.59%)p 0.30( 2.30%)d11.88( 90.11%) + 0.0000 -0.0032 -0.1100 0.2525 0.0148 + 0.0005 0.0041 -0.0948 -0.0159 0.1165 + 0.6579 0.0654 -0.1588 -0.2570 -0.0960 + 0.0272 -0.2950 0.0198 0.5182 0.0827 + 140. (0.00019) RY ( 7) C 2 s( 5.80%)p 0.54( 3.11%)d15.71( 91.10%) + 0.0000 0.0020 0.1076 0.2154 -0.0027 + -0.0145 -0.0069 0.0898 -0.0025 -0.1507 + -0.2945 0.2166 -0.3129 0.1503 -0.0005 + 0.0403 0.3757 -0.4351 0.5472 -0.1593 + 141. (0.00013) RY ( 8) C 2 s( 10.99%)p 0.22( 2.44%)d 7.87( 86.57%) + 0.0000 0.0003 -0.1822 0.2770 0.0261 + 0.0137 -0.0107 0.0691 -0.0080 0.1362 + 0.1485 -0.2081 0.1431 0.4914 -0.1541 + -0.2185 -0.0857 -0.5316 -0.1739 0.3830 + 142. (0.00009) RY ( 9) C 2 s( 3.22%)p 1.49( 4.79%)d28.54( 91.98%) + 143. (0.00007) RY (10) C 2 s( 5.33%)p 0.14( 0.76%)d17.61( 93.91%) + 144. (0.00006) RY (11) C 2 s( 30.19%)p 0.12( 3.48%)d 2.20( 66.33%) + 145. (0.00003) RY (12) C 2 s( 9.68%)p 1.11( 10.78%)d 8.22( 79.55%) + 146. (0.00001) RY (13) C 2 s( 33.24%)p 0.36( 11.94%)d 1.65( 54.82%) + 147. (0.00001) RY (14) C 2 s( 1.42%)p 3.46( 4.91%)d66.05( 93.67%) + 148. (0.00000) RY (15) C 2 s( 8.00%)p 0.82( 6.52%)d10.68( 85.47%) + 149. (0.00186) RY ( 1) C 3 s( 1.61%)p55.51( 89.49%)d 5.52( 8.90%) + 0.0000 -0.0232 0.1225 0.0241 0.0149 + 0.4230 0.0300 0.8375 0.0001 0.1161 + 0.0466 -0.0748 -0.1013 0.0601 -0.2055 + 0.1207 -0.0338 0.0549 0.0063 0.0796 + 150. (0.00074) RY ( 2) C 3 s( 12.21%)p 4.91( 59.89%)d 2.29( 27.90%) + 0.0000 0.0178 0.3489 -0.0056 0.0006 + -0.0258 0.0019 -0.0573 0.0155 0.7712 + -0.0654 0.2009 0.1414 -0.0018 0.2656 + 0.0118 0.0516 -0.1523 -0.1664 0.3002 + 151. (0.00058) RY ( 3) C 3 s( 0.00%)p 1.00( 54.62%)d 0.83( 45.37%) + 0.0000 0.0000 0.0058 0.0002 0.0400 + -0.6580 -0.0200 0.3337 0.0004 -0.0008 + 0.1901 -0.0310 -0.4774 0.2156 0.2442 + -0.1077 0.2619 -0.0481 -0.0065 0.0059 + 152. (0.00039) RY ( 4) C 3 s( 50.48%)p 0.33( 16.84%)d 0.65( 32.68%) + 0.0000 0.0006 0.7102 -0.0193 0.0006 + 0.0049 0.0024 0.0031 0.0178 -0.4099 + 0.3168 -0.0201 0.0921 -0.0578 0.1917 + -0.1249 -0.2581 0.0260 -0.3074 -0.0115 + 153. (0.00031) RY ( 5) C 3 s( 0.01%)p10.05( 0.14%)d99.99( 99.85%) + 0.0000 -0.0001 0.0116 -0.0016 0.0068 + 0.0305 -0.0033 -0.0147 0.0003 -0.0132 + 0.4797 -0.2492 0.3134 -0.2580 -0.1490 + 0.1239 0.6293 -0.3285 -0.0012 -0.0059 + 154. (0.00015) RY ( 6) C 3 s( 12.12%)p 0.40( 4.87%)d 6.85( 83.01%) + 0.0000 -0.0084 0.3472 -0.0239 0.0006 + -0.0981 0.0013 -0.1939 -0.0190 -0.0340 + -0.2654 0.1259 -0.3532 0.0299 -0.7158 + 0.0674 0.2026 -0.0930 -0.2042 0.0990 + 155. (0.00008) RY ( 7) C 3 s( 0.00%)p 1.00( 5.10%)d18.60( 94.90%) + 156. (0.00006) RY ( 8) C 3 s( 44.62%)p 0.07( 3.31%)d 1.17( 52.07%) + 157. (0.00004) RY ( 9) C 3 s( 0.03%)p99.99( 40.21%)d99.99( 59.76%) + 158. (0.00002) RY (10) C 3 s( 24.00%)p 0.34( 8.08%)d 2.83( 67.92%) + 159. (0.00002) RY (11) C 3 s( 15.31%)p 0.21( 3.15%)d 5.33( 81.54%) + 160. (0.00001) RY (12) C 3 s( 35.76%)p 0.37( 13.16%)d 1.43( 51.08%) + 161. (0.00001) RY (13) C 3 s( 0.08%)p 3.61( 0.27%)d99.99( 99.65%) + 162. (0.00000) RY (14) C 3 s( 0.83%)p 0.93( 0.77%)d99.99( 98.40%) + 163. (0.00000) RY (15) C 3 s( 3.06%)p 0.17( 0.52%)d31.48( 96.42%) + 164. (0.00281) RY ( 1) C 4 s( 1.04%)p87.92( 91.85%)d 6.80( 7.11%) + 0.0000 0.0022 0.0910 0.0464 -0.0319 + -0.4328 -0.0148 0.2907 -0.0139 -0.8033 + -0.1366 0.1070 0.0477 -0.0213 0.0566 + 0.1229 0.1211 -0.0146 0.0368 0.0605 + 165. (0.00192) RY ( 2) C 4 s( 7.38%)p 9.24( 68.19%)d 3.31( 24.43%) + 0.0000 0.0130 0.2706 -0.0198 0.0129 + 0.6230 -0.0173 -0.3255 -0.0072 -0.4328 + 0.1194 -0.1066 -0.0486 0.1600 -0.2123 + 0.0825 0.1671 -0.2357 0.2271 -0.0621 + 166. (0.00113) RY ( 3) C 4 s( 33.07%)p 1.29( 42.62%)d 0.74( 24.31%) + 0.0000 -0.0051 0.5729 -0.0498 -0.0101 + 0.2349 -0.0233 0.5864 0.0164 0.1623 + -0.2456 -0.0259 0.1565 -0.1042 -0.0479 + -0.2900 0.0416 -0.1975 -0.1094 0.0875 + 167. (0.00067) RY ( 4) C 4 s( 10.15%)p 1.16( 11.82%)d 7.69( 78.03%) + 0.0000 -0.0017 0.2955 0.1190 0.0087 + -0.0747 0.0154 -0.3340 -0.0098 -0.0253 + 0.3451 -0.0087 0.1970 -0.1381 0.4147 + 0.0006 0.2373 -0.1162 -0.5521 0.2383 + 168. (0.00043) RY ( 5) C 4 s( 15.16%)p 1.62( 24.54%)d 3.98( 60.30%) + 0.0000 0.0127 0.3875 -0.0359 0.0168 + -0.4514 -0.0067 -0.1791 -0.0067 0.0959 + 0.2467 -0.4029 0.2172 -0.0441 -0.3832 + 0.0626 -0.3090 -0.0729 0.2574 0.1130 + 169. (0.00021) RY ( 6) C 4 s( 25.61%)p 0.02( 0.57%)d 2.88( 73.82%) + 0.0000 -0.0056 0.4995 0.0814 -0.0073 + -0.0253 0.0052 -0.0643 0.0021 0.0284 + -0.0992 0.1755 -0.4786 0.2469 0.0051 + 0.2993 -0.2866 0.3780 -0.2470 -0.1786 + 170. (0.00016) RY ( 7) C 4 s( 4.10%)p 1.04( 4.24%)d22.38( 91.66%) + 0.0000 0.0068 0.1388 0.1471 -0.0238 + -0.0023 -0.0228 -0.1234 0.0088 0.1613 + -0.4591 -0.3674 0.1877 -0.0225 0.2909 + 0.3096 0.4087 0.3147 0.2974 0.0120 + 171. (0.00012) RY ( 8) C 4 s( 2.76%)p 1.55( 4.27%)d33.63( 92.96%) + 0.0000 0.0027 0.1593 -0.0475 0.0096 + -0.1070 0.0110 0.0165 -0.0113 0.1751 + 0.2408 0.5591 0.3257 -0.0706 -0.2666 + 0.1640 0.4068 0.1255 0.1276 -0.3906 + 172. (0.00006) RY ( 9) C 4 s( 4.12%)p 5.49( 22.63%)d17.78( 73.25%) + 173. (0.00005) RY (10) C 4 s( 2.97%)p 5.05( 15.01%)d27.60( 82.02%) + 174. (0.00005) RY (11) C 4 s( 15.18%)p 0.36( 5.43%)d 5.23( 79.39%) + 175. (0.00002) RY (12) C 4 s( 57.72%)p 0.02( 0.94%)d 0.72( 41.34%) + 176. (0.00001) RY (13) C 4 s( 1.98%)p 0.67( 1.33%)d48.83( 96.69%) + 177. (0.00001) RY (14) C 4 s( 18.14%)p 0.29( 5.18%)d 4.23( 76.69%) + 178. (0.00000) RY (15) C 4 s( 0.67%)p 2.75( 1.84%)d99.99( 97.49%) + 179. (0.00296) RY ( 1) C 5 s( 0.17%)p99.99( 92.64%)d41.16( 7.19%) + 0.0000 -0.0111 0.0393 0.0086 -0.0358 + -0.7924 -0.0075 -0.4047 0.0171 0.3648 + 0.0035 -0.0471 0.1100 -0.0654 0.0293 + -0.0285 0.0782 -0.1007 -0.1567 0.1038 + 180. (0.00149) RY ( 2) C 5 s( 50.33%)p 0.67( 33.78%)d 0.32( 15.89%) + 0.0000 0.0020 0.7084 -0.0386 0.0071 + 0.1772 0.0015 -0.5241 0.0151 -0.1772 + -0.0404 0.1142 -0.1446 0.1699 0.0703 + -0.0941 -0.1062 0.1671 0.0170 0.2028 + 181. (0.00111) RY ( 3) C 5 s( 3.56%)p18.29( 65.03%)d 8.83( 31.41%) + 0.0000 -0.0104 0.1529 0.1099 0.0015 + -0.3926 0.0248 0.1521 0.0230 -0.6870 + -0.2400 0.0288 -0.0635 0.0024 -0.3498 + 0.0671 0.3057 -0.1321 0.0894 -0.0762 + 182. (0.00067) RY ( 4) C 5 s( 0.03%)p99.99( 9.89%)d99.99( 90.09%) + 0.0000 -0.0018 -0.0054 0.0161 -0.0030 + 0.0166 0.0103 -0.0625 0.0086 -0.3074 + 0.4445 -0.1840 0.3392 -0.1538 -0.2650 + 0.1734 -0.2943 0.1651 -0.5584 0.0684 + 183. (0.00038) RY ( 5) C 5 s( 19.45%)p 1.37( 26.71%)d 2.77( 53.84%) + 0.0000 0.0073 0.4408 0.0095 0.0068 + -0.2224 -0.0254 0.4619 -0.0019 0.0599 + 0.5731 -0.1227 0.1189 -0.0066 0.1488 + -0.1624 -0.0106 0.0121 0.3634 0.0030 + 184. (0.00022) RY ( 6) C 5 s( 8.45%)p 0.12( 1.05%)d10.71( 90.50%) + 0.0000 0.0008 0.2279 0.1804 0.0011 + -0.0143 -0.0020 0.0603 -0.0016 0.0818 + 0.1350 -0.0340 -0.5651 -0.1136 0.1800 + 0.3506 -0.0655 -0.2986 -0.3273 -0.4443 + 185. (0.00022) RY ( 7) C 5 s( 4.01%)p 4.32( 17.33%)d19.62( 78.66%) + 0.0000 0.0048 0.1800 -0.0875 0.0000 + -0.0130 0.0152 0.3028 0.0205 0.2843 + -0.1682 -0.0633 -0.2552 0.0466 -0.4383 + -0.5140 0.0537 0.2738 -0.3836 -0.0757 + 186. (0.00015) RY ( 8) C 5 s( 7.30%)p 0.66( 4.82%)d12.03( 87.87%) + 0.0000 -0.0032 0.2660 -0.0480 -0.0137 + 0.1289 0.0068 0.1743 -0.0056 0.0314 + -0.2470 -0.0847 0.4619 0.0238 0.4239 + 0.0803 0.5069 0.0170 -0.3809 -0.0904 + 187. (0.00008) RY ( 9) C 5 s( 5.54%)p 0.13( 0.72%)d16.91( 93.74%) + 188. (0.00006) RY (10) C 5 s( 2.61%)p 8.55( 22.36%)d28.69( 75.03%) + 189. (0.00003) RY (11) C 5 s( 1.14%)p 1.28( 1.46%)d85.43( 97.40%) + 190. (0.00002) RY (12) C 5 s( 28.83%)p 0.34( 9.90%)d 2.13( 61.27%) + 191. (0.00001) RY (13) C 5 s( 49.74%)p 0.17( 8.45%)d 0.84( 41.81%) + 192. (0.00001) RY (14) C 5 s( 17.82%)p 0.27( 4.73%)d 4.35( 77.44%) + 193. (0.00000) RY (15) C 5 s( 1.07%)p 1.53( 1.64%)d90.93( 97.29%) + 194. (0.00322) RY ( 1) C 6 s( 2.34%)p39.65( 92.63%)d 2.16( 5.04%) + 0.0000 -0.0258 0.1391 0.0578 0.0009 + -0.1545 0.0009 -0.3080 -0.0417 -0.8977 + 0.0339 -0.0115 0.0692 -0.0288 0.1457 + -0.0609 -0.0278 0.0080 0.1236 0.0495 + 195. (0.00090) RY ( 2) C 6 s( 7.39%)p 9.88( 73.00%)d 2.65( 19.62%) + 0.0000 0.0182 0.2707 -0.0165 0.0034 + 0.3187 0.0019 0.7463 -0.0025 -0.2673 + -0.2620 0.2273 0.0181 -0.0636 -0.0039 + -0.1020 0.1587 -0.1530 0.0510 0.0991 + 196. (0.00081) RY ( 3) C 6 s( 0.00%)p 1.00( 61.59%)d 0.62( 38.40%) + 0.0000 0.0012 0.0058 -0.0018 -0.0317 + 0.7220 0.0164 -0.3051 -0.0010 -0.0165 + 0.2595 -0.0960 -0.2946 0.1198 0.1567 + -0.0753 0.3856 -0.1655 0.0035 0.0061 + 197. (0.00055) RY ( 4) C 6 s( 0.00%)p 1.00( 3.15%)d30.79( 96.85%) + 0.0000 -0.0005 0.0046 0.0006 -0.0206 + 0.1608 0.0079 -0.0707 0.0007 -0.0117 + 0.2299 -0.0793 0.7726 -0.2506 -0.3883 + 0.1134 0.2743 -0.0941 -0.0445 -0.0013 + 198. (0.00049) RY ( 5) C 6 s( 1.07%)p 6.01( 6.45%)d86.27( 92.48%) + 0.0000 0.0072 0.1030 -0.0075 0.0160 + -0.0726 0.0348 -0.1498 -0.0131 0.1874 + -0.2441 0.0942 0.0898 0.0850 0.0831 + 0.1979 0.2134 -0.0846 0.8601 0.0498 + 199. (0.00020) RY ( 6) C 6 s( 47.27%)p 0.16( 7.78%)d 0.95( 44.95%) + 0.0000 -0.0050 0.6713 -0.1486 -0.0021 + -0.0856 -0.0029 -0.1315 -0.0069 0.2305 + 0.0519 0.0678 0.2595 0.0400 0.5399 + 0.0363 -0.0169 -0.0655 -0.2545 0.1050 + 200. (0.00009) RY ( 7) C 6 s( 0.82%)p36.45( 29.93%)d84.32( 69.25%) + 201. (0.00008) RY ( 8) C 6 s( 44.73%)p 0.03( 1.41%)d 1.20( 53.86%) + 202. (0.00006) RY ( 9) C 6 s( 0.44%)p 3.06( 1.36%)d99.99( 98.19%) + 203. (0.00004) RY (10) C 6 s( 19.51%)p 0.35( 6.82%)d 3.78( 73.67%) + 204. (0.00003) RY (11) C 6 s( 1.73%)p 0.55( 0.94%)d56.42( 97.33%) + 205. (0.00002) RY (12) C 6 s( 61.04%)p 0.11( 6.70%)d 0.53( 32.26%) + 206. (0.00001) RY (13) C 6 s( 0.04%)p92.47( 3.38%)d99.99( 96.59%) + 207. (0.00000) RY (14) C 6 s( 3.08%)p 0.50( 1.53%)d30.96( 95.39%) + 208. (0.00001) RY (15) C 6 s( 10.67%)p 0.36( 3.84%)d 8.01( 85.49%) + 209. (0.00296) RY ( 1) C 7 s( 0.22%)p99.99( 92.63%)d32.38( 7.15%) + 0.0000 -0.0102 0.0459 0.0003 0.0147 + 0.1341 -0.0336 -0.8742 0.0180 0.3775 + -0.0821 0.0783 -0.0370 0.0107 0.1060 + -0.0591 -0.0346 0.0714 -0.1628 0.0981 + 210. (0.00153) RY ( 2) C 7 s( 48.45%)p 0.72( 35.09%)d 0.34( 16.46%) + 0.0000 0.0018 0.6947 -0.0430 -0.0032 + -0.5466 0.0071 -0.1567 0.0137 -0.1653 + 0.1085 -0.1228 0.1677 -0.1740 -0.0646 + 0.0776 0.0881 -0.1523 0.0016 0.1955 + 211. (0.00116) RY ( 3) C 7 s( 4.98%)p13.33( 66.34%)d 5.76( 28.68%) + 0.0000 -0.0107 0.1892 0.1177 0.0187 + 0.3577 0.0168 -0.2375 0.0237 -0.6913 + -0.3452 0.1158 -0.2437 0.0405 -0.2531 + 0.0232 0.1366 0.0158 0.0809 -0.0563 + 212. (0.00070) RY ( 4) C 7 s( 0.05%)p99.99( 8.53%)d99.99( 91.42%) + 0.0000 -0.0013 0.0147 0.0155 0.0082 + -0.0371 0.0027 -0.0187 0.0085 -0.2889 + 0.4409 -0.1987 -0.4109 0.2027 0.1258 + -0.0273 -0.3696 0.1138 -0.5481 0.0627 + 213. (0.00040) RY ( 5) C 7 s( 20.32%)p 1.32( 26.75%)d 2.60( 52.93%) + 0.0000 0.0074 0.4506 0.0100 -0.0257 + 0.4992 -0.0091 0.0967 -0.0025 0.0903 + 0.1977 -0.0253 0.0771 -0.1404 0.1694 + -0.1026 -0.5119 0.0819 0.3943 0.0218 + 214. (0.00022) RY ( 6) C 7 s( 4.75%)p 3.42( 16.24%)d16.62( 79.00%) + 0.0000 0.0052 0.2142 -0.0401 0.0095 + 0.2352 0.0094 0.1484 0.0188 0.2907 + -0.0098 -0.1766 -0.0169 -0.2995 -0.6086 + -0.2345 0.0938 0.0262 -0.4237 -0.2332 + 215. (0.00022) RY ( 7) C 7 s( 6.65%)p 0.03( 0.22%)d14.01( 93.13%) + 0.0000 -0.0008 0.1490 0.2104 -0.0062 + -0.0302 -0.0029 -0.0309 -0.0083 -0.0148 + 0.1186 0.3543 0.4952 0.5093 -0.1867 + 0.1857 -0.1597 0.1155 -0.1605 -0.3914 + 216. (0.00015) RY ( 8) C 7 s( 8.88%)p 0.67( 5.93%)d 9.59( 85.18%) + 0.0000 -0.0023 0.2956 -0.0380 0.0150 + 0.0816 -0.0061 0.2228 -0.0027 0.0527 + -0.5499 -0.0832 0.0628 0.0192 0.5780 + 0.0427 0.0717 0.1104 -0.3993 -0.1598 + 217. (0.00008) RY ( 9) C 7 s( 4.86%)p 0.15( 0.73%)d19.43( 94.41%) + 218. (0.00006) RY (10) C 7 s( 2.35%)p 9.52( 22.32%)d32.12( 75.33%) + 219. (0.00003) RY (11) C 7 s( 3.65%)p 0.50( 1.83%)d25.91( 94.53%) + 220. (0.00002) RY (12) C 7 s( 26.87%)p 0.32( 8.65%)d 2.40( 64.48%) + 221. (0.00002) RY (13) C 7 s( 55.77%)p 0.20( 10.89%)d 0.60( 33.34%) + 222. (0.00001) RY (14) C 7 s( 11.24%)p 0.26( 2.92%)d 7.63( 85.83%) + 223. (0.00000) RY (15) C 7 s( 1.03%)p 1.40( 1.44%)d94.70( 97.53%) + 224. (0.00322) RY ( 1) C 8 s( 1.99%)p43.07( 85.81%)d 6.12( 12.19%) + 0.0000 0.0067 0.1348 0.0412 -0.0383 + 0.4317 0.0041 -0.7564 -0.0213 -0.3125 + 0.0307 0.0624 -0.2610 0.0956 0.1745 + 0.0047 0.0013 0.0715 0.0557 0.0340 + 225. (0.00195) RY ( 2) C 8 s( 0.67%)p99.99( 78.75%)d30.60( 20.58%) + 0.0000 -0.0161 0.0496 0.0633 -0.0056 + 0.7041 0.0402 0.5103 -0.0189 -0.1713 + 0.3177 -0.0815 -0.1316 -0.0727 -0.0203 + -0.0560 0.1943 -0.1798 0.0426 0.0157 + 226. (0.00141) RY ( 3) C 8 s( 21.08%)p 2.83( 59.61%)d 0.92( 19.31%) + 0.0000 -0.0022 0.4589 0.0114 -0.0220 + 0.1477 0.0227 -0.1269 0.0034 0.7464 + 0.0670 -0.1456 -0.1154 -0.1646 -0.0326 + 0.1335 0.1236 0.0933 0.1672 -0.2370 + 227. (0.00082) RY ( 4) C 8 s( 47.64%)p 0.39( 18.54%)d 0.71( 33.82%) + 0.0000 0.0048 0.6846 -0.0880 0.0055 + -0.1267 0.0059 0.3072 -0.0099 -0.2735 + -0.1267 0.0511 -0.2656 0.1124 0.1212 + 0.0511 -0.4104 0.2119 -0.0670 0.0347 + 228. (0.00048) RY ( 5) C 8 s( 14.46%)p 0.37( 5.35%)d 5.54( 80.18%) + 0.0000 -0.0120 0.3603 0.1211 0.0182 + -0.0585 0.0170 -0.1751 -0.0041 -0.1372 + 0.3341 -0.0342 0.3615 0.0046 -0.6066 + 0.0947 0.1196 -0.0034 -0.3448 0.2196 + 229. (0.00032) RY ( 6) C 8 s( 6.26%)p 0.38( 2.36%)d14.60( 91.38%) + 0.0000 -0.0029 -0.1125 0.2235 -0.0060 + -0.0814 0.0163 -0.0485 -0.0148 0.1187 + 0.5294 -0.0291 -0.0248 0.1672 -0.1095 + -0.1962 -0.5799 -0.0543 0.4506 0.1060 + 230. (0.00020) RY ( 7) C 8 s( 9.08%)p 0.35( 3.16%)d 9.66( 87.75%) + 0.0000 0.0030 0.1326 0.2706 -0.0039 + 0.0690 -0.0062 0.0557 -0.0030 -0.1540 + -0.3691 0.4646 0.2089 -0.0173 -0.2939 + 0.1390 0.1085 -0.0664 0.5881 -0.1177 + 231. (0.00014) RY ( 8) C 8 s( 15.12%)p 0.18( 2.80%)d 5.43( 82.08%) + 0.0000 -0.0011 -0.2047 0.3306 -0.0248 + 0.0637 0.0138 0.0614 -0.0085 0.1388 + 0.0948 0.4412 -0.2020 -0.4378 0.0446 + 0.2764 -0.1328 0.3856 -0.2291 0.2957 + 232. (0.00008) RY ( 9) C 8 s( 1.82%)p 1.92( 3.48%)d52.16( 94.71%) + 233. (0.00006) RY (10) C 8 s( 11.46%)p 0.12( 1.36%)d 7.61( 87.19%) + 234. (0.00006) RY (11) C 8 s( 23.02%)p 0.15( 3.47%)d 3.19( 73.51%) + 235. (0.00003) RY (12) C 8 s( 6.21%)p 1.98( 12.30%)d13.12( 81.49%) + 236. (0.00001) RY (13) C 8 s( 32.81%)p 0.42( 13.69%)d 1.63( 53.49%) + 237. (0.00001) RY (14) C 8 s( 1.43%)p 2.76( 3.94%)d66.38( 94.64%) + 238. (0.00000) RY (15) C 8 s( 6.99%)p 0.85( 5.93%)d12.46( 87.08%) + 239. (0.01203) RY ( 1) C 9 s( 0.56%)p99.99( 95.33%)d 7.34( 4.11%) + 0.0000 -0.0104 -0.0467 0.0575 -0.0465 + 0.7733 0.0219 -0.5440 0.0216 -0.2373 + -0.0227 0.0396 0.0871 -0.0107 -0.0534 + 0.0041 -0.1637 0.0281 -0.0244 0.0164 + 240. (0.00644) RY ( 2) C 9 s( 18.75%)p 3.29( 61.77%)d 1.04( 19.48%) + 0.0000 0.0478 0.4302 0.0108 -0.0370 + 0.2796 -0.0493 0.6289 0.0394 -0.3723 + 0.2475 -0.0287 0.1194 -0.0488 -0.2223 + 0.0188 -0.2505 0.0173 0.0548 -0.0153 + 241. (0.00301) RY ( 3) C 9 s( 0.03%)p67.80( 2.29%)d99.99( 97.67%) + 0.0000 -0.0018 0.0067 0.0170 -0.0263 + -0.0501 -0.0195 -0.0516 -0.0541 -0.1173 + -0.0497 -0.0266 0.4892 -0.0363 -0.5271 + 0.0559 0.5907 -0.0430 -0.3042 0.0931 + 242. (0.00224) RY ( 4) C 9 s( 15.36%)p 0.58( 8.89%)d 4.93( 75.75%) + 0.0000 -0.0001 0.3586 0.1581 0.0125 + 0.1815 0.0049 0.1570 -0.0044 -0.1764 + -0.5652 -0.0294 -0.1650 0.1673 0.4423 + 0.1015 0.3967 0.0017 -0.1206 0.0645 + 243. (0.00137) RY ( 5) C 9 s( 0.89%)p 4.59( 4.07%)d99.99( 95.04%) + 0.0000 0.0036 0.0934 -0.0114 0.0264 + 0.1801 -0.0329 -0.0392 0.0077 0.0703 + 0.4991 0.0287 -0.4357 -0.2421 0.0089 + 0.0894 0.5633 0.2586 0.2424 -0.0320 + 244. (0.00095) RY ( 6) C 9 s( 5.32%)p13.11( 69.71%)d 4.70( 24.97%) + 0.0000 -0.0106 0.2300 0.0127 0.0131 + 0.2994 0.0033 0.1270 0.0419 0.7678 + 0.0714 0.1945 0.1958 0.0028 0.0612 + 0.2207 -0.0407 -0.0632 -0.2761 -0.1846 + 245. (0.00028) RY ( 7) C 9 s( 53.04%)p 0.34( 18.19%)d 0.54( 28.77%) + 0.0000 -0.0149 0.6587 -0.3103 -0.0097 + -0.2000 -0.0219 -0.3708 0.0068 0.0615 + -0.1487 -0.0125 -0.0536 -0.3663 -0.1339 + -0.0369 -0.0957 -0.2443 0.1629 0.1168 + 246. (0.00012) RY ( 8) C 9 s( 59.45%)p 0.05( 2.76%)d 0.64( 37.79%) + 0.0000 0.0020 0.1654 0.7531 0.0034 + -0.1108 0.0014 -0.1212 -0.0021 -0.0241 + 0.2081 0.1186 -0.0495 -0.0526 0.0198 + -0.3773 0.0230 -0.3757 -0.0780 -0.1576 + 247. (0.00010) RY ( 9) C 9 s( 10.63%)p 0.08( 0.88%)d 8.32( 88.49%) + 248. (0.00008) RY (10) C 9 s( 21.99%)p 0.37( 8.09%)d 3.18( 69.91%) + 249. (0.00005) RY (11) C 9 s( 8.11%)p 1.84( 14.92%)d 9.48( 76.97%) + 250. (0.00003) RY (12) C 9 s( 0.91%)p 0.71( 0.65%)d99.99( 98.44%) + 251. (0.00001) RY (13) C 9 s( 1.00%)p 2.45( 2.46%)d96.47( 96.54%) + 252. (0.00001) RY (14) C 9 s( 3.88%)p 2.79( 10.81%)d22.01( 85.31%) + 253. (0.00000) RY (15) C 9 s( 0.12%)p 2.16( 0.26%)d99.99( 99.62%) + 254. (0.01182) RY ( 1) C 10 s( 0.62%)p99.99( 95.30%)d 6.54( 4.08%) + 0.0000 -0.0104 -0.0527 0.0579 0.0460 + -0.9121 -0.0209 0.2544 0.0204 -0.2312 + 0.1358 -0.0171 -0.1213 0.0145 0.0341 + -0.0043 0.0585 -0.0393 -0.0270 0.0154 + 255. (0.00639) RY ( 2) C 10 s( 18.47%)p 3.33( 61.46%)d 1.09( 20.07%) + 0.0000 0.0477 0.4270 0.0111 -0.0145 + 0.3092 -0.0548 0.5607 0.0447 -0.4466 + 0.2796 -0.0203 -0.2789 0.0402 -0.0541 + -0.0270 -0.1786 0.0312 0.0778 -0.0106 + 256. (0.00301) RY ( 3) C 10 s( 0.30%)p 8.44( 2.52%)d99.99( 97.18%) + 0.0000 -0.0025 0.0499 0.0223 -0.0033 + -0.0164 -0.0369 -0.0914 -0.0508 -0.1125 + -0.6864 0.0485 -0.6272 0.0772 0.0267 + 0.0276 -0.1297 0.0239 -0.2710 0.0816 + 257. (0.00222) RY ( 4) C 10 s( 14.69%)p 0.65( 9.59%)d 5.15( 75.71%) + 0.0000 0.0004 0.3472 0.1625 -0.0026 + 0.0126 0.0142 0.2181 -0.0042 -0.2190 + -0.4363 -0.0110 0.5089 -0.0184 0.1700 + 0.2087 0.4569 0.0128 -0.1592 0.0244 + 258. (0.00135) RY ( 5) C 10 s( 0.99%)p 3.96( 3.92%)d96.13( 95.09%) + 0.0000 0.0044 0.0967 -0.0230 -0.0420 + -0.1388 0.0027 0.1267 0.0091 0.0446 + -0.3784 -0.2247 0.3761 0.2266 -0.3410 + -0.1434 -0.5802 -0.0690 0.2933 -0.0127 + 259. (0.00098) RY ( 6) C 10 s( 5.46%)p12.97( 70.83%)d 4.34( 23.71%) + 0.0000 -0.0091 0.2335 0.0054 -0.0046 + -0.0567 0.0163 0.4123 0.0397 0.7302 + 0.0358 0.1240 -0.0686 0.1563 0.1391 + 0.0866 -0.0807 -0.1623 -0.2892 -0.2191 + 260. (0.00026) RY ( 7) C 10 s( 52.16%)p 0.34( 17.55%)d 0.58( 30.29%) + 0.0000 -0.0159 0.6515 -0.3112 -0.0104 + -0.1693 -0.0194 -0.3658 0.0104 0.1114 + 0.0594 0.2270 -0.0608 0.2140 -0.0701 + -0.2795 0.1988 0.1370 0.1969 0.1351 + 261. (0.00011) RY ( 8) C 10 s( 46.08%)p 0.07( 3.16%)d 1.10( 50.76%) + 0.0000 0.0040 0.2062 0.6467 -0.0029 + -0.0472 0.0038 -0.1707 -0.0010 -0.0134 + 0.0284 0.3932 0.0724 -0.4149 -0.0418 + -0.3038 -0.2403 -0.0533 -0.0885 -0.1110 + 262. (0.00009) RY ( 9) C 10 s( 13.71%)p 0.55( 7.58%)d 5.74( 78.71%) + 263. (0.00008) RY (10) C 10 s( 31.38%)p 0.02( 0.59%)d 2.17( 68.03%) + 264. (0.00004) RY (11) C 10 s( 6.64%)p 2.23( 14.80%)d11.84( 78.56%) + 265. (0.00002) RY (12) C 10 s( 3.13%)p 0.10( 0.33%)d30.81( 96.54%) + 266. (0.00001) RY (13) C 10 s( 1.28%)p 1.58( 2.02%)d75.64( 96.70%) + 267. (0.00001) RY (14) C 10 s( 5.04%)p 2.21( 11.14%)d16.63( 83.82%) + 268. (0.00000) RY (15) C 10 s( 0.11%)p 2.65( 0.28%)d99.99( 99.62%) + 269. (0.00060) RY ( 1) H 11 s( 43.40%)p 1.30( 56.60%) + 0.0056 0.6588 -0.1732 0.1460 0.1871 + -0.0153 -0.6363 0.2730 + 270. (0.00056) RY ( 2) H 11 s( 44.18%)p 1.26( 55.82%) + 0.0130 0.6645 0.5091 -0.2100 0.0917 + -0.0098 0.4060 -0.2857 + 271. (0.00030) RY ( 3) H 11 s( 2.30%)p42.48( 97.70%) + 0.0016 0.1516 0.1055 -0.0509 -0.8887 + 0.3757 -0.0861 0.1578 + 272. (0.00014) RY ( 4) H 11 s( 9.44%)p 9.59( 90.56%) + -0.0229 0.3064 -0.7793 0.1704 -0.1614 + -0.0529 0.4008 -0.2825 + 273. (0.00001) RY ( 5) H 11 s( 0.74%)p99.99( 99.26%) + 274. (0.00001) RY ( 6) H 11 s( 0.04%)p99.99( 99.96%) + 275. (0.00000) RY ( 7) H 11 s( 0.11%)p99.99( 99.89%) + 276. (0.00053) RY ( 1) H 12 s( 0.07%)p99.99( 99.93%) + -0.0067 0.0249 0.4765 -0.2429 -0.5804 + 0.3433 0.4076 -0.3039 + 277. (0.00038) RY ( 2) H 12 s( 79.37%)p 0.26( 20.63%) + 0.0016 0.8909 0.3578 -0.1019 0.1976 + -0.0875 -0.1313 0.0632 + 278. (0.00023) RY ( 3) H 12 s( 16.22%)p 5.16( 83.78%) + 0.0138 0.4026 -0.6077 0.3479 -0.0498 + 0.1520 0.5114 -0.2455 + 279. (0.00010) RY ( 4) H 12 s( 2.55%)p38.24( 97.45%) + 280. (0.00002) RY ( 5) H 12 s( 0.18%)p99.99( 99.82%) + 281. (0.00001) RY ( 6) H 12 s( 1.70%)p57.93( 98.30%) + 282. (0.00000) RY ( 7) H 12 s( 0.12%)p99.99( 99.88%) + 283. (0.00073) RY ( 1) H 13 s( 0.38%)p99.99( 99.62%) + -0.0089 0.0610 0.0278 -0.0141 0.0852 + -0.0362 0.9369 -0.3300 + 284. (0.00067) RY ( 2) H 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0009 0.8651 -0.2224 -0.4352 + 0.1120 0.0131 -0.0047 + 285. (0.00021) RY ( 3) H 13 s( 60.50%)p 0.65( 39.50%) + 0.0204 0.7776 0.2700 -0.0534 0.5341 + -0.1096 -0.1342 -0.0628 + 286. (0.00009) RY ( 4) H 13 s( 37.62%)p 1.66( 62.38%) + 287. (0.00001) RY ( 5) H 13 s( 1.04%)p95.53( 98.96%) + 288. (0.00001) RY ( 6) H 13 s( 0.70%)p99.99( 99.30%) + 289. (0.00000) RY ( 7) H 13 s( 0.00%)p 1.00(100.00%) + 290. (0.00075) RY ( 1) H 14 s( 21.82%)p 3.58( 78.18%) + -0.0024 0.4671 0.6696 -0.2696 -0.4647 + 0.1912 0.0905 -0.0092 + 291. (0.00055) RY ( 2) H 14 s( 8.31%)p11.03( 91.69%) + 0.0063 0.2882 0.3879 -0.0500 0.7055 + -0.2044 -0.4323 0.1935 + 292. (0.00036) RY ( 3) H 14 s( 65.37%)p 0.53( 34.63%) + 0.0106 0.8084 -0.4384 0.1735 0.1046 + -0.0943 0.3191 -0.0492 + 293. (0.00014) RY ( 4) H 14 s( 3.41%)p28.29( 96.59%) + -0.0250 0.1831 -0.2588 0.1998 -0.4637 + -0.0243 -0.7316 0.3289 + 294. (0.00002) RY ( 5) H 14 s( 1.08%)p91.37( 98.92%) + 295. (0.00001) RY ( 6) H 14 s( 0.13%)p99.99( 99.87%) + 296. (0.00000) RY ( 7) H 14 s( 0.10%)p99.99( 99.90%) + 297. (0.00071) RY ( 1) H 15 s( 6.01%)p15.65( 93.99%) + -0.0055 0.2450 0.7345 -0.3384 -0.4961 + 0.1655 -0.1107 0.0103 + 298. (0.00058) RY ( 2) H 15 s( 89.47%)p 0.12( 10.53%) + 0.0115 0.9458 -0.1897 0.1393 0.1247 + -0.0226 -0.1828 0.0201 + 299. (0.00035) RY ( 3) H 15 s( 0.68%)p99.99( 99.32%) + -0.0009 0.0827 0.4536 -0.2753 0.7477 + -0.2640 0.2858 -0.0332 + 300. (0.00015) RY ( 4) H 15 s( 3.15%)p30.79( 96.85%) + -0.0262 0.1754 0.0028 0.2438 -0.2314 + 0.1406 0.8911 -0.2044 + 301. (0.00002) RY ( 5) H 15 s( 0.44%)p99.99( 99.56%) + 302. (0.00001) RY ( 6) H 15 s( 0.27%)p99.99( 99.73%) + 303. (0.00000) RY ( 7) H 15 s( 0.21%)p99.99( 99.79%) + 304. (0.00171) RY ( 1) H 16 s( 24.88%)p 3.02( 75.12%) + -0.0196 0.4984 0.0819 -0.0209 0.6655 + -0.1340 0.5316 0.0255 + 305. (0.00154) RY ( 2) H 16 s( 1.27%)p77.47( 98.73%) + -0.0040 0.1128 0.9237 -0.1741 -0.2924 + 0.0530 0.1238 0.0113 + 306. (0.00101) RY ( 3) H 16 s( 40.70%)p 1.46( 59.30%) + 0.0468 0.6362 -0.3103 0.0634 -0.6321 + 0.1256 0.2779 0.0119 + 307. (0.00043) RY ( 4) H 16 s( 28.77%)p 2.48( 71.23%) + -0.0199 0.5360 0.0974 0.0582 0.1980 + 0.1247 -0.7467 0.2952 + 308. (0.00008) RY ( 5) H 16 s( 4.60%)p20.73( 95.40%) + 309. (0.00003) RY ( 6) H 16 s( 0.00%)p 1.00(100.00%) + 310. (0.00001) RY ( 7) H 16 s( 0.22%)p99.99( 99.78%) + 311. (0.00091) RY ( 1) H 17 s( 1.08%)p91.19( 98.92%) + -0.0052 0.1040 -0.8546 0.2702 -0.2765 + 0.0872 0.2874 -0.1388 + 312. (0.00061) RY ( 2) H 17 s( 74.87%)p 0.34( 25.13%) + 0.0202 0.8650 0.2154 -0.0177 -0.4384 + 0.0639 -0.0898 0.0146 + 313. (0.00043) RY ( 3) H 17 s( 0.74%)p99.99( 99.26%) + -0.0021 0.0860 -0.3709 0.0479 0.1519 + -0.1229 -0.8522 0.2971 + 314. (0.00022) RY ( 4) H 17 s( 23.21%)p 3.31( 76.79%) + -0.0275 0.4810 -0.1348 -0.0258 0.8006 + -0.1752 0.2780 0.0122 + 315. (0.00001) RY ( 5) H 17 s( 0.16%)p99.99( 99.84%) + 316. (0.00001) RY ( 6) H 17 s( 0.17%)p99.99( 99.83%) + 317. (0.00000) RY ( 7) H 17 s( 0.02%)p99.99( 99.98%) + 318. (0.00058) RY ( 1) H 18 s( 2.88%)p33.67( 97.12%) + -0.0049 0.1698 -0.7758 0.3854 0.0660 + 0.0092 0.3927 -0.2493 + 319. (0.00041) RY ( 2) H 18 s( 82.97%)p 0.21( 17.03%) + 0.0054 0.9109 0.1160 -0.1023 0.3527 + -0.1050 -0.0743 0.0733 + 320. (0.00023) RY ( 3) H 18 s( 7.71%)p11.97( 92.29%) + 0.0136 0.2773 0.3171 -0.0914 -0.5795 + 0.3614 0.5493 -0.2141 + 321. (0.00011) RY ( 4) H 18 s( 4.36%)p21.92( 95.64%) + -0.0176 0.2081 -0.3945 -0.0520 -0.4832 + 0.4085 -0.5325 0.3377 + 322. (0.00002) RY ( 5) H 18 s( 0.67%)p99.99( 99.33%) + 323. (0.00001) RY ( 6) H 18 s( 1.49%)p66.12( 98.51%) + 324. (0.00000) RY ( 7) H 18 s( 0.12%)p99.99( 99.88%) + 325. (0.00074) RY ( 1) H 19 s( 21.13%)p 3.73( 78.87%) + -0.0026 0.4597 -0.7603 0.3176 0.3064 + -0.1173 0.0459 0.0052 + 326. (0.00053) RY ( 2) H 19 s( 10.87%)p 8.20( 89.13%) + 0.0072 0.3296 0.4058 -0.1713 0.6886 + -0.1525 -0.4018 0.1960 + 327. (0.00036) RY ( 3) H 19 s( 63.60%)p 0.57( 36.40%) + 0.0102 0.7974 0.2904 -0.1484 -0.3374 + 0.0963 0.3587 -0.0769 + 328. (0.00014) RY ( 4) H 19 s( 3.48%)p27.71( 96.52%) + -0.0252 0.1849 -0.2108 -0.1470 -0.4850 + 0.1563 -0.7276 0.3317 + 329. (0.00002) RY ( 5) H 19 s( 0.94%)p99.99( 99.06%) + 330. (0.00001) RY ( 6) H 19 s( 0.10%)p99.99( 99.90%) + 331. (0.00000) RY ( 7) H 19 s( 0.11%)p99.99( 99.89%) + 332. (0.00061) RY ( 1) H 20 s( 0.00%)p 1.00(100.00%) + 0.0064 -0.0004 -0.5863 0.2020 -0.6799 + 0.3814 0.0873 0.0051 + 333. (0.00048) RY ( 2) H 20 s( 78.86%)p 0.27( 21.14%) + 0.0154 0.8879 -0.3560 0.0453 0.2501 + -0.1340 0.0420 -0.0190 + 334. (0.00034) RY ( 3) H 20 s( 11.71%)p 7.54( 88.29%) + -0.0088 0.3421 0.4281 -0.0529 -0.3409 + 0.2238 -0.6510 0.3267 + 335. (0.00011) RY ( 4) H 20 s( 9.26%)p 9.80( 90.74%) + -0.0237 0.3033 0.5268 -0.1271 -0.4118 + 0.0218 0.5543 -0.3694 + 336. (0.00001) RY ( 5) H 20 s( 0.10%)p99.99( 99.90%) + 337. (0.00001) RY ( 6) H 20 s( 0.20%)p99.99( 99.80%) + 338. (0.00000) RY ( 7) H 20 s( 0.10%)p99.99( 99.90%) + 339. (0.00079) RY ( 1) H 21 s( 0.00%)p 1.00(100.00%) + -0.0001 0.0020 -0.8651 0.2358 0.4274 + -0.1156 -0.0009 -0.0004 + 340. (0.00064) RY ( 2) H 21 s( 0.73%)p99.99( 99.27%) + 0.0164 0.0837 0.3616 -0.1358 0.7319 + -0.2723 -0.4608 0.1464 + 341. (0.00045) RY ( 3) H 21 s( 98.64%)p 0.01( 1.36%) + 0.0043 0.9932 -0.0467 -0.0117 -0.0983 + -0.0211 -0.0071 -0.0337 + 342. (0.00017) RY ( 4) H 21 s( 0.24%)p99.99( 99.76%) + -0.0279 0.0398 0.1836 -0.1120 0.3741 + -0.2251 0.8539 -0.1778 + 343. (0.00002) RY ( 5) H 21 s( 0.33%)p99.99( 99.67%) + 344. (0.00001) RY ( 6) H 21 s( 0.33%)p99.99( 99.67%) + 345. (0.00001) RY ( 7) H 21 s( 0.00%)p 1.00(100.00%) + 346. (0.00060) RY ( 1) H 22 s( 40.11%)p 1.49( 59.89%) + 0.0051 0.6333 0.2760 -0.1055 -0.0406 + 0.1130 -0.6467 0.2810 + 347. (0.00056) RY ( 2) H 22 s( 47.37%)p 1.11( 52.63%) + 0.0130 0.6881 -0.2220 0.1153 0.4617 + -0.1720 0.3830 -0.2725 + 348. (0.00031) RY ( 3) H 22 s( 2.64%)p36.86( 97.36%) + 0.0014 0.1625 -0.7695 0.3271 -0.4536 + 0.1844 -0.0913 0.1625 + 349. (0.00014) RY ( 4) H 22 s( 9.26%)p 9.80( 90.74%) + -0.0229 0.3035 0.3397 -0.1499 -0.7162 + 0.1051 0.4071 -0.2825 + 350. (0.00001) RY ( 5) H 22 s( 0.68%)p99.99( 99.32%) + 351. (0.00001) RY ( 6) H 22 s( 0.04%)p99.99( 99.96%) + 352. (0.00000) RY ( 7) H 22 s( 0.11%)p99.99( 99.89%) + 353. (0.00085) RY ( 1) H 23 s( 4.35%)p22.01( 95.65%) + -0.0025 0.2084 0.2131 -0.0833 -0.8352 + 0.2861 0.3162 -0.1578 + 354. (0.00058) RY ( 2) H 23 s( 74.33%)p 0.35( 25.67%) + 0.0188 0.8619 -0.4933 0.0848 0.0492 + -0.0227 -0.0537 0.0179 + 355. (0.00041) RY ( 3) H 23 s( 2.19%)p44.58( 97.81%) + -0.0009 0.1481 0.3137 -0.1362 -0.2498 + -0.0145 -0.8413 0.3013 + 356. (0.00020) RY ( 4) H 23 s( 18.97%)p 4.27( 81.03%) + -0.0275 0.4347 0.7465 -0.1488 0.3701 + -0.1340 0.2754 0.0112 + 357. (0.00001) RY ( 5) H 23 s( 0.21%)p99.99( 99.79%) + 358. (0.00001) RY ( 6) H 23 s( 0.17%)p99.99( 99.83%) + 359. (0.00000) RY ( 7) H 23 s( 0.03%)p99.99( 99.97%) + 360. (0.00073) RY ( 1) H 24 s( 0.16%)p99.99( 99.84%) + -0.0117 0.0376 0.2590 -0.0972 0.7512 + -0.2525 -0.5094 0.1854 + 361. (0.00072) RY ( 2) H 24 s( 0.01%)p 1.00( 99.99%) + -0.0013 0.0072 0.9010 -0.2312 -0.3536 + 0.0810 -0.0519 0.0191 + 362. (0.00019) RY ( 3) H 24 s( 47.90%)p 1.09( 52.10%) + 0.0217 0.6917 -0.1922 0.0011 -0.3842 + 0.0070 -0.5426 0.2052 + 363. (0.00009) RY ( 4) H 24 s( 50.76%)p 0.97( 49.24%) + 364. (0.00001) RY ( 5) H 24 s( 1.30%)p76.09( 98.70%) + 365. (0.00001) RY ( 6) H 24 s( 0.13%)p99.99( 99.87%) + 366. (0.00000) RY ( 7) H 24 s( 0.00%)p 1.00(100.00%) + 367. (0.00071) RY ( 1) H 25 s( 4.45%)p21.48( 95.55%) + -0.0058 0.2108 -0.8401 0.3343 0.3027 + -0.1792 -0.1181 0.0160 + 368. (0.00057) RY ( 2) H 25 s( 91.03%)p 0.10( 8.97%) + 0.0112 0.9541 0.1852 -0.0870 -0.0701 + 0.0954 -0.1827 0.0204 + 369. (0.00035) RY ( 3) H 25 s( 0.68%)p99.99( 99.32%) + -0.0008 0.0824 0.3340 -0.0482 0.8106 + -0.3775 0.2806 -0.0306 + 370. (0.00015) RY ( 4) H 25 s( 3.13%)p30.96( 96.87%) + -0.0263 0.1749 -0.1998 -0.0272 -0.1252 + 0.2752 0.8912 -0.2057 + 371. (0.00002) RY ( 5) H 25 s( 0.49%)p99.99( 99.51%) + 372. (0.00001) RY ( 6) H 25 s( 0.23%)p99.99( 99.77%) + 373. (0.00000) RY ( 7) H 25 s( 0.22%)p99.99( 99.78%) + 374. (0.00061) RY ( 1) H 26 s( 0.27%)p99.99( 99.73%) + -0.0051 0.0519 0.2219 -0.1824 0.8725 + -0.3877 0.0155 -0.0539 + 375. (0.00048) RY ( 2) H 26 s( 78.68%)p 0.27( 21.32%) + 0.0160 0.8869 0.3993 -0.1165 -0.1902 + -0.0201 0.0540 -0.0276 + 376. (0.00034) RY ( 3) H 26 s( 11.69%)p 7.55( 88.31%) + -0.0093 0.3418 -0.4942 0.1785 0.2009 + 0.0575 -0.6699 0.3384 + 377. (0.00012) RY ( 4) H 26 s( 9.13%)p 9.96( 90.87%) + -0.0230 0.3012 -0.6789 0.1124 0.1183 + -0.0611 0.5244 -0.3774 + 378. (0.00001) RY ( 5) H 26 s( 0.18%)p99.99( 99.82%) + 379. (0.00001) RY ( 6) H 26 s( 0.19%)p99.99( 99.81%) + 380. (0.00000) RY ( 7) H 26 s( 0.10%)p99.99( 99.90%) + 381. (0.00174) RY ( 1)Ni 27 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.80%) + f 0.00( 0.09%) + 0.0000 0.0000 0.0000 0.0044 -0.0017 + 0.0000 0.0000 0.3804 0.0596 0.0000 + 0.0000 -0.9009 -0.0308 0.0000 0.0000 + -0.1734 -0.0151 -0.0064 0.0008 0.0019 + 0.0544 -0.0057 -0.0577 -0.0085 -0.0207 + -0.0114 -0.0317 -0.0057 -0.0094 0.0047 + -0.0141 -0.0120 -0.0167 -0.0093 + 382. (0.00159) RY ( 2)Ni 27 s( 0.00%)p 1.00( 99.00%)d 0.01( 0.92%) + f 0.00( 0.07%) + 0.0000 0.0000 0.0000 0.0049 0.0016 + 0.0000 0.0000 0.8463 0.0695 0.0000 + 0.0000 0.2808 -0.0070 0.0000 0.0000 + 0.4357 0.0161 -0.0018 -0.0378 0.0085 + 0.0650 0.0045 -0.0127 -0.0056 0.0000 + 0.0122 0.0561 0.0069 -0.0031 0.0050 + -0.0190 -0.0058 0.0159 -0.0025 + 383. (0.00123) RY ( 3)Ni 27 s( 4.03%)p23.65( 95.31%)d 0.14( 0.57%) + f 0.02( 0.09%) + 0.0000 0.0000 0.0000 -0.0352 0.1976 + 0.0000 0.0000 0.3379 -0.0676 0.0000 + 0.0000 0.3068 -0.1291 0.0000 0.0000 + -0.8486 0.0576 0.0004 0.0153 -0.0004 + 0.0445 -0.0045 0.0333 -0.0027 -0.0299 + 0.0019 -0.0386 0.0196 0.0001 0.0042 + -0.0103 0.0018 0.0198 0.0007 + 384. (0.00074) RY ( 4)Ni 27 s( 58.35%)p 0.68( 39.81%)d 0.03( 1.67%) + f 0.00( 0.18%) + 0.0000 0.0000 0.0000 -0.0171 0.7637 + 0.0000 0.0000 -0.0809 -0.1998 0.0000 + 0.0000 -0.0859 -0.3647 0.0000 0.0000 + 0.2124 0.4075 -0.0004 -0.0965 0.0000 + 0.0277 0.0012 0.0435 0.0003 0.0680 + -0.0039 -0.0070 -0.0133 0.0035 0.0054 + 0.0124 -0.0127 -0.0357 -0.0037 + 385. (0.00032) RY ( 5)Ni 27 s( 0.17%)p99.99( 99.34%)d 2.69( 0.46%) + f 0.21( 0.04%) + 0.0000 0.0000 0.0000 0.0007 0.0413 + 0.0000 0.0000 0.0790 -0.7967 0.0000 + 0.0000 -0.0411 0.5883 0.0000 0.0000 + 0.0073 0.0669 -0.0018 -0.0203 0.0004 + -0.0069 0.0007 0.0107 -0.0036 -0.0620 + -0.0006 -0.0115 0.0018 0.0028 0.0064 + -0.0151 -0.0024 -0.0007 0.0081 + 386. (0.00015) RY ( 6)Ni 27 s( 1.24%)p72.34( 89.45%)d 6.86( 8.49%) + f 0.66( 0.82%) + 0.0000 0.0000 0.0000 -0.0039 0.1111 + 0.0000 0.0000 -0.0023 0.4623 0.0000 + 0.0000 0.0021 0.5635 0.0000 0.0000 + -0.0484 0.6007 0.0032 0.2687 -0.0001 + -0.0419 0.0022 0.0649 0.0005 0.0644 + 0.0013 -0.0504 0.0515 0.0402 0.0297 + -0.0263 0.0435 0.0209 -0.0059 + 387. (0.00013) RY ( 7)Ni 27 s( 0.35%)p13.36( 4.65%)d99.99( 94.46%) + f 1.56( 0.54%) + 0.0000 0.0000 0.0000 0.0029 0.0589 + 0.0000 0.0000 0.0810 -0.0818 0.0000 + 0.0000 -0.0160 -0.0267 0.0000 0.0000 + -0.0083 -0.1793 0.0032 0.2963 -0.0058 + -0.5587 0.0007 0.0347 0.0064 0.7345 + -0.0014 -0.0630 -0.0228 0.0470 -0.0366 + 0.0047 -0.0290 -0.0115 -0.0194 + 388. (0.00012) RY ( 8)Ni 27 s( 0.73%)p 5.88( 4.30%)d99.99( 94.66%) + f 0.42( 0.31%) + 0.0000 0.0000 0.0000 0.0025 0.0855 + 0.0000 0.0000 -0.0015 0.1241 0.0000 + 0.0000 0.0495 0.1550 0.0000 0.0000 + -0.0324 0.0087 -0.0050 -0.5407 -0.0019 + -0.2395 -0.0061 -0.6881 0.0000 0.0551 + -0.0041 -0.3469 -0.0225 -0.0120 0.0351 + 0.0071 -0.0177 -0.0285 0.0045 + 389. (0.00009) RY ( 9)Ni 27 s( 33.57%)p 1.86( 62.51%)d 0.12( 3.88%) + f 0.00( 0.03%) + 390. (0.00005) RY (10)Ni 27 s( 0.00%)p 1.00( 1.00%)d96.82( 96.72%) + f 2.28( 2.28%) + 391. (0.00002) RY (11)Ni 27 s( 0.68%)p 5.81( 3.98%)d87.40( 59.84%) + f51.85( 35.50%) + 392. (0.00001) RY (12)Ni 27 s( 0.73%)p 0.38( 0.28%)d91.99( 67.18%) + f43.56( 31.81%) + 393. (0.00001) RY (13)Ni 27 s( 0.26%)p 0.56( 0.15%)d99.99( 27.88%) + f99.99( 71.71%) + 394. (0.00001) RY (14)Ni 27 s( 0.04%)p16.09( 0.58%)d99.99( 34.58%) + f99.99( 64.81%) + 395. (0.00000) RY (15)Ni 27 s( 0.00%)p 1.00( 0.08%)d 5.76( 0.43%) + f99.99( 99.49%) + 396. (0.00000) RY (16)Ni 27 s( 0.00%)p 1.00( 0.05%)d 4.46( 0.23%) + f99.99( 99.72%) + 397. (0.00000) RY (17)Ni 27 s( 0.00%)p 0.00( 0.01%)d 1.00( 2.50%) + f39.06( 97.49%) + 398. (0.00000) RY (18)Ni 27 s( 0.06%)p 1.10( 0.07%)d43.87( 2.70%) + f99.99( 97.18%) + 399. (0.00000) RY (19)Ni 27 s( 0.00%)p 1.00( 0.07%)d28.11( 2.09%) + f99.99( 97.84%) + 400. (0.00313) RY ( 1) N 28 s( 30.67%)p 1.81( 55.63%)d 0.45( 13.70%) + 0.0000 0.0099 0.5511 0.0541 0.0358 + -0.5631 -0.0056 -0.0806 -0.0216 0.4806 + 0.0499 -0.0297 -0.2990 -0.0328 -0.1077 + 0.0311 0.0552 0.0741 0.1464 -0.0248 + 401. (0.00139) RY ( 2) N 28 s( 3.90%)p 8.76( 34.19%)d15.86( 61.91%) + 0.0000 0.0091 0.1973 -0.0038 0.0085 + -0.0553 0.0393 0.5806 0.0003 -0.0126 + -0.6025 0.2256 0.0801 -0.0498 0.4168 + -0.0744 0.0518 0.0370 0.0795 -0.0815 + 402. (0.00114) RY ( 3) N 28 s( 5.66%)p 5.02( 28.44%)d11.64( 65.90%) + 0.0000 -0.0076 0.2313 0.0554 -0.0223 + -0.4035 -0.0068 0.0209 -0.0263 -0.3463 + -0.0652 0.0127 0.3823 -0.1660 -0.2206 + 0.0398 0.0345 -0.1464 -0.5950 0.2323 + 403. (0.00051) RY ( 4) N 28 s( 36.01%)p 0.66( 23.62%)d 1.12( 40.37%) + 0.0000 0.0089 0.4955 -0.3383 0.0017 + 0.3703 -0.0057 -0.1300 -0.0187 -0.2859 + -0.0888 -0.0311 -0.3495 0.2332 -0.0781 + -0.2640 0.3208 -0.1418 -0.1396 0.0094 + 404. (0.00047) RY ( 5) N 28 s( 18.39%)p 0.45( 8.33%)d 3.98( 73.28%) + 0.0000 -0.0037 0.4096 -0.1269 0.0052 + 0.2233 -0.0045 -0.0488 0.0130 -0.1756 + -0.0652 0.0580 0.3300 -0.1316 -0.3144 + 0.4017 -0.3465 -0.0372 0.3799 -0.2702 + 405. (0.00037) RY ( 6) N 28 s( 10.30%)p 1.41( 14.52%)d 7.30( 75.18%) + 0.0000 -0.0012 0.3191 -0.0337 0.0118 + 0.2658 0.0119 0.0271 0.0146 0.2707 + 0.2429 -0.3819 0.4389 -0.1376 0.3100 + -0.3479 -0.1368 0.1208 0.0063 0.2914 + 406. (0.00031) RY ( 7) N 28 s( 1.07%)p 1.82( 1.95%)d90.55( 96.98%) + 0.0000 -0.0002 0.0901 0.0510 -0.0051 + 0.0592 -0.0059 -0.0696 0.0025 -0.1052 + -0.0597 0.3427 -0.1888 0.2208 -0.0634 + -0.0902 -0.5242 0.5973 -0.1476 0.3145 + 407. (0.00018) RY ( 8) N 28 s( 3.37%)p 0.50( 1.68%)d28.17( 94.95%) + 0.0000 -0.0016 0.0869 0.1617 0.0051 + 0.0768 0.0157 -0.0704 -0.0029 0.0755 + 0.0403 0.1011 0.3433 0.4783 0.0576 + 0.4045 0.5423 0.3315 0.0433 0.1349 + 408. (0.00015) RY ( 9) N 28 s( 1.29%)p34.01( 43.85%)d42.54( 54.86%) + 0.0000 0.0006 0.0955 0.0614 0.0112 + -0.1713 0.0076 0.4591 0.0056 -0.4453 + 0.4219 -0.3133 -0.2442 0.1934 0.1878 + 0.2428 -0.1115 -0.0418 0.1890 0.1766 + 409. (0.00011) RY (10) N 28 s( 8.08%)p 0.49( 3.98%)d10.88( 87.93%) + 0.0000 0.0026 0.0738 0.2746 -0.0186 + 0.0871 -0.0024 0.1507 -0.0158 -0.0944 + 0.1014 -0.2790 -0.0556 -0.1248 -0.0784 + -0.0901 0.0864 0.4790 -0.3063 -0.6539 + 410. (0.00009) RY (11) N 28 s( 2.89%)p 6.21( 17.95%)d27.38( 79.16%) + 411. (0.00007) RY (12) N 28 s( 0.81%)p17.33( 14.04%)d99.99( 85.15%) + 412. (0.00005) RY (13) N 28 s( 2.32%)p15.83( 36.73%)d26.27( 60.95%) + 413. (0.00004) RY (14) N 28 s( 66.12%)p 0.04( 2.72%)d 0.47( 31.16%) + 414. (0.00003) RY (15) N 28 s( 9.06%)p 1.43( 12.98%)d 8.60( 77.96%) + 415. (0.00325) RY ( 1) N 29 s( 32.05%)p 1.73( 55.38%)d 0.39( 12.57%) + 0.0000 0.0107 0.5640 0.0472 -0.0247 + 0.2768 0.0274 -0.4728 -0.0204 0.5019 + -0.0262 -0.0817 0.1078 0.0411 -0.2686 + -0.0169 -0.0473 0.0057 0.1719 -0.0289 + 416. (0.00140) RY ( 2) N 29 s( 1.99%)p15.49( 30.88%)d33.66( 67.12%) + 0.0000 0.0093 0.1391 -0.0222 0.0262 + 0.4273 0.0325 0.3528 0.0053 0.0082 + -0.2170 0.0256 0.3453 -0.0487 0.3029 + -0.0728 0.5514 -0.2225 0.1831 -0.1333 + 417. (0.00117) RY ( 3) N 29 s( 6.29%)p 4.88( 30.66%)d10.03( 63.05%) + 0.0000 -0.0061 0.2378 0.0793 0.0113 + 0.3558 -0.0167 -0.2765 -0.0268 -0.3201 + -0.1076 0.1369 -0.3466 0.1222 0.1974 + -0.1036 0.1446 -0.0284 -0.5854 0.2261 + 418. (0.00053) RY ( 4) N 29 s( 26.18%)p 0.71( 18.47%)d 2.11( 55.35%) + 0.0000 0.0097 0.4144 -0.3000 -0.0051 + -0.2666 -0.0042 0.1751 -0.0218 -0.2872 + -0.3849 0.1663 0.1919 -0.3693 -0.4081 + 0.0337 -0.0064 0.0689 -0.1759 0.0329 + 419. (0.00047) RY ( 5) N 29 s( 24.50%)p 0.49( 12.08%)d 2.59( 63.42%) + 0.0000 -0.0031 0.4690 -0.1582 -0.0074 + -0.2127 0.0007 0.1641 0.0098 -0.2203 + 0.2408 0.1002 -0.4601 0.3555 0.0693 + 0.1253 0.1510 0.0020 0.3499 -0.2498 + 420. (0.00037) RY ( 6) N 29 s( 12.15%)p 1.25( 15.15%)d 5.98( 72.70%) + 0.0000 -0.0012 0.3451 -0.0493 0.0041 + -0.1857 0.0156 0.2450 0.0105 0.2380 + 0.1076 -0.2326 -0.0132 -0.2448 0.5451 + -0.2824 -0.1860 0.3157 -0.0571 0.2947 + 421. (0.00031) RY ( 7) N 29 s( 1.57%)p 1.31( 2.06%)d61.32( 96.37%) + 0.0000 0.0003 0.1212 0.0319 -0.0026 + -0.0903 -0.0068 0.0464 0.0028 -0.1013 + 0.4752 -0.4726 0.0344 -0.1984 -0.1944 + 0.1496 0.2184 -0.5092 -0.1242 0.3023 + 422. (0.00018) RY ( 8) N 29 s( 1.87%)p 1.24( 2.33%)d51.11( 95.80%) + 0.0000 -0.0016 0.0688 0.1184 0.0091 + -0.1102 0.0121 0.0174 -0.0046 0.1028 + -0.5200 -0.2674 -0.1194 0.0656 0.2829 + 0.6448 -0.2084 -0.2397 -0.0226 0.0154 + 423. (0.00015) RY ( 9) N 29 s( 0.99%)p40.46( 39.91%)d59.91( 59.10%) + 0.0000 -0.0004 0.0925 0.0362 0.0003 + 0.4527 0.0168 0.0939 0.0073 -0.4301 + 0.2106 -0.0323 0.2807 0.0605 -0.0168 + 0.3416 -0.3500 0.3126 0.2408 0.2607 + 424. (0.00011) RY (10) N 29 s( 12.08%)p 0.71( 8.61%)d 6.57( 79.31%) + 0.0000 0.0030 0.1072 0.3306 0.0067 + 0.1318 -0.0159 0.1969 -0.0142 -0.1718 + -0.0204 -0.4940 -0.0140 -0.0034 -0.1406 + -0.1984 -0.1866 0.1203 -0.2371 -0.6195 + 425. (0.00009) RY (11) N 29 s( 2.77%)p 8.23( 22.75%)d26.93( 74.49%) + 426. (0.00006) RY (12) N 29 s( 0.54%)p24.20( 13.03%)d99.99( 86.43%) + 427. (0.00004) RY (13) N 29 s( 6.80%)p 4.52( 30.75%)d 9.18( 62.45%) + 428. (0.00004) RY (14) N 29 s( 62.49%)p 0.06( 3.84%)d 0.54( 33.68%) + 429. (0.00003) RY (15) N 29 s( 7.70%)p 1.91( 14.69%)d10.09( 77.61%) + 430. (0.00320) RY ( 1) O 30 s( 15.40%)p 5.40( 83.22%)d 0.09( 1.38%) + 0.0000 0.0116 0.3764 -0.1105 -0.0019 + -0.0469 -0.0071 0.0178 -0.8361 0.0481 + -0.0066 0.3574 -0.0192 0.0100 0.0662 + -0.0703 0.0036 -0.0059 -0.0296 0.0472 + -0.0193 0.0273 0.0110 + 431. (0.00149) RY ( 2) O 30 s( 5.77%)p14.85( 85.74%)d 1.47( 8.49%) + 0.0000 0.0013 0.2402 -0.0053 0.0031 + 0.3870 0.0207 0.0039 0.3969 -0.0459 + -0.0049 0.7397 -0.0191 0.0800 -0.0416 + -0.0771 -0.0297 0.2016 -0.0399 -0.1605 + 0.0044 0.0117 0.0424 + 432. (0.00100) RY ( 3) O 30 s( 48.02%)p 0.98( 46.86%)d 0.11( 5.12%) + 0.0000 -0.0119 0.6375 0.2715 0.0007 + -0.6048 -0.0270 -0.0062 0.2926 0.1101 + 0.0068 -0.0106 -0.0646 -0.1629 0.0962 + -0.0474 0.0115 -0.0568 0.0327 -0.0275 + 0.0509 -0.0682 0.0273 + 433. (0.00042) RY ( 4) O 30 s( 12.68%)p 3.03( 38.38%)d 3.86( 48.94%) + 0.0000 0.0082 0.3115 0.1723 0.0498 + 0.4960 -0.1610 -0.0284 -0.0654 0.1694 + -0.0123 -0.2719 -0.0397 -0.0751 0.0869 + 0.3348 -0.0901 -0.3529 0.0416 -0.4683 + 0.0911 -0.0226 0.0396 + 434. (0.00038) RY ( 5) O 30 s( 15.70%)p 0.73( 11.48%)d 4.64( 72.82%) + 0.0000 0.0153 0.3078 0.2490 -0.0081 + 0.1177 0.1504 -0.0059 0.0025 -0.1644 + -0.0022 -0.2247 -0.0267 0.6965 -0.2646 + 0.0084 0.0281 0.0346 -0.0051 0.2204 + -0.0495 0.3275 -0.1126 + 435. (0.00016) RY ( 6) O 30 s( 23.59%)p 0.56( 13.19%)d 2.68( 63.22%) + 0.0000 -0.0015 -0.1977 0.4436 -0.0088 + 0.0428 0.0156 -0.0089 0.0086 0.1628 + 0.0079 0.3187 0.0389 0.0013 0.0737 + 0.2221 -0.0894 -0.4815 0.2049 0.5003 + -0.1357 -0.0632 0.1516 + 436. (0.00011) RY ( 7) O 30 s( 52.15%)p 0.21( 10.70%)d 0.71( 37.16%) + 0.0000 0.0040 -0.2791 0.6660 0.0006 + -0.0801 0.1976 -0.0098 -0.2009 0.1299 + -0.0075 0.0365 -0.0526 0.1297 0.0000 + -0.1287 0.0191 0.3338 -0.1162 -0.3747 + 0.0817 -0.2201 0.1320 + 437. (0.00010) RY ( 8) O 30 s( 1.65%)p14.60( 24.09%)d44.99( 74.26%) + 438. (0.00007) RY ( 9) O 30 s( 4.40%)p 2.61( 11.47%)d19.12( 84.13%) + 439. (0.00006) RY (10) O 30 s( 10.82%)p 2.31( 25.02%)d 5.93( 64.15%) + 440. (0.00003) RY (11) O 30 s( 1.67%)p36.75( 61.30%)d22.20( 37.03%) + 441. (0.00002) RY (12) O 30 s( 2.20%)p34.36( 75.50%)d10.15( 22.31%) + 442. (0.00001) RY (13) O 30 s( 1.56%)p42.92( 67.09%)d20.05( 31.34%) + 443. (0.00001) RY (14) O 30 s( 0.96%)p31.46( 30.21%)d71.69( 68.83%) + 444. (0.00000) RY (15) O 30 s( 1.50%)p 3.62( 5.43%)d62.10( 93.07%) + 445. (0.00000) RY (16) O 30 s( 0.50%)p17.54( 8.78%)d99.99( 90.72%) + 446. (0.00000) RY (17) O 30 s( 0.28%)p 5.14( 1.44%)d99.99( 98.28%) + 447. (0.00000) RY (18) O 30 s( 1.19%)p 0.86( 1.02%)d82.53( 97.80%) + 448. (0.00324) RY ( 1) O 31 s( 14.55%)p 5.77( 83.97%)d 0.10( 1.48%) + 0.0000 0.0112 0.3643 -0.1127 0.0154 + -0.6251 0.0408 0.0070 -0.5141 0.0246 + -0.0081 0.4262 -0.0184 -0.0441 0.0320 + 0.0533 -0.0292 -0.0545 -0.0196 -0.0267 + -0.0534 0.0324 0.0137 + 449. (0.00153) RY ( 2) O 31 s( 3.06%)p28.77( 87.99%)d 2.93( 8.95%) + 0.0000 0.0033 0.1714 -0.0345 0.0034 + 0.0359 -0.0652 0.0038 0.6421 -0.0100 + -0.0061 0.6796 -0.0027 0.2035 -0.0156 + 0.2011 -0.0140 0.0345 -0.0290 -0.0297 + 0.0450 -0.0044 0.0478 + 450. (0.00093) RY ( 3) O 31 s( 51.22%)p 0.88( 44.87%)d 0.08( 3.92%) + 0.0000 -0.0118 0.6585 0.2799 -0.0040 + 0.6021 0.1171 -0.0020 -0.2411 0.0324 + 0.0069 0.0842 -0.0784 -0.0299 -0.0039 + -0.0187 0.0379 -0.0575 0.0196 0.1423 + -0.0904 -0.0575 0.0321 + 451. (0.00041) RY ( 4) O 31 s( 12.38%)p 2.97( 36.71%)d 4.11( 50.91%) + 0.0000 0.0083 0.3036 0.1776 -0.0531 + -0.3663 0.2283 0.0222 0.3143 -0.0476 + -0.0116 -0.2718 -0.0494 0.3795 -0.0400 + -0.5333 0.0956 0.0699 -0.0540 0.2117 + -0.1187 -0.0078 0.0570 + 452. (0.00036) RY ( 5) O 31 s( 16.52%)p 0.81( 13.32%)d 4.25( 70.16%) + 0.0000 0.0162 0.3109 0.2612 -0.0031 + -0.0959 -0.2356 -0.0099 0.0919 0.0575 + -0.0032 -0.2374 0.0169 0.0330 -0.0399 + 0.0522 -0.0397 0.0173 0.0259 -0.7393 + 0.2611 0.2677 -0.0853 + 453. (0.00016) RY ( 6) O 31 s( 15.89%)p 0.75( 11.87%)d 4.55( 72.24%) + 0.0000 -0.0021 -0.1802 0.3556 -0.0011 + -0.0223 0.1163 -0.0059 0.1035 0.0557 + 0.0059 0.3013 -0.0020 -0.6127 0.2010 + -0.4755 0.1995 0.0104 0.0281 -0.1575 + -0.0441 0.0427 0.1062 + 454. (0.00010) RY ( 7) O 31 s( 0.69%)p27.97( 19.34%)d99.99( 79.97%) + 455. (0.00009) RY ( 8) O 31 s( 66.24%)p 0.12( 7.99%)d 0.39( 25.77%) + 456. (0.00007) RY ( 9) O 31 s( 4.36%)p 2.07( 9.01%)d19.87( 86.63%) + 457. (0.00006) RY (10) O 31 s( 7.86%)p 3.72( 29.26%)d 8.00( 62.88%) + 458. (0.00004) RY (11) O 31 s( 0.34%)p99.99( 67.83%)d93.12( 31.83%) + 459. (0.00002) RY (12) O 31 s( 0.43%)p99.99( 73.65%)d59.78( 25.91%) + 460. (0.00002) RY (13) O 31 s( 2.07%)p27.93( 57.75%)d19.43( 40.18%) + 461. (0.00001) RY (14) O 31 s( 1.46%)p27.40( 40.07%)d39.97( 58.46%) + 462. (0.00000) RY (15) O 31 s( 0.28%)p30.08( 8.32%)d99.99( 91.41%) + 463. (0.00000) RY (16) O 31 s( 1.09%)p 4.82( 5.24%)d86.08( 93.67%) + 464. (0.00000) RY (17) O 31 s( 0.25%)p 9.17( 2.28%)d99.99( 97.48%) + 465. (0.00000) RY (18) O 31 s( 1.35%)p 1.04( 1.41%)d72.05( 97.24%) + 466. (0.00186) RY ( 1) O 32 s( 4.91%)p19.12( 93.93%)d 0.24( 1.16%) + 0.0000 0.0025 0.2173 -0.0434 0.0102 + -0.5386 -0.0450 0.0140 -0.5537 0.0312 + -0.0108 0.5825 -0.0037 0.0395 0.0290 + 0.0008 -0.0029 0.0315 -0.0605 0.0375 + -0.0499 0.0242 -0.0030 + 467. (0.00078) RY ( 2) O 32 s( 0.02%)p99.99( 97.42%)d99.99( 2.57%) + 0.0000 0.0000 0.0029 0.0120 -0.0036 + -0.5291 0.0220 -0.0025 -0.3052 -0.0036 + -0.0104 -0.7743 0.0294 -0.0516 0.0317 + -0.0896 -0.0175 0.0009 0.0496 -0.0411 + -0.0311 0.0893 -0.0238 + 468. (0.00020) RY ( 3) O 32 s( 76.97%)p 0.17( 12.88%)d 0.13( 10.15%) + 0.0000 0.0007 0.8569 0.1882 -0.0179 + 0.2741 0.0289 0.0083 -0.1059 0.1321 + 0.0056 -0.1492 -0.0384 0.0751 -0.0556 + 0.2138 -0.0298 0.0216 0.0290 -0.1858 + 0.0193 0.0973 -0.0230 + 469. (0.00012) RY ( 4) O 32 s( 11.81%)p 5.38( 63.51%)d 2.09( 24.68%) + 0.0000 0.0052 0.1086 0.3260 -0.0089 + -0.4655 0.3384 -0.0039 0.4877 -0.1015 + 0.0075 0.1210 -0.2024 -0.0555 0.0002 + 0.0384 -0.0244 -0.1761 0.1408 -0.2759 + 0.2253 -0.1878 0.1693 + 470. (0.00005) RY ( 5) O 32 s( 13.19%)p 2.40( 31.61%)d 4.19( 55.20%) + 471. (0.00002) RY ( 6) O 32 s( 46.13%)p 0.30( 13.76%)d 0.87( 40.11%) + 472. (0.00002) RY ( 7) O 32 s( 17.46%)p 2.51( 43.86%)d 2.22( 38.68%) + 473. (0.00001) RY ( 8) O 32 s( 0.78%)p53.55( 41.85%)d73.40( 57.37%) + 474. (0.00001) RY ( 9) O 32 s( 16.28%)p 0.58( 9.50%)d 4.56( 74.22%) + 475. (0.00000) RY (10) O 32 s( 2.49%)p15.21( 37.93%)d23.88( 59.57%) + 476. (0.00000) RY (11) O 32 s( 3.83%)p 4.76( 18.23%)d20.34( 77.93%) + 477. (0.00000) RY (12) O 32 s( 0.96%)p 6.14( 5.89%)d96.97( 93.15%) + 478. (0.00000) RY (13) O 32 s( 0.73%)p16.95( 12.39%)d99.99( 86.88%) + 479. (0.00000) RY (14) O 32 s( 0.08%)p99.99( 17.11%)d99.99( 82.80%) + 480. (0.00000) RY (15) O 32 s( 0.30%)p38.12( 11.50%)d99.99( 88.20%) + 481. (0.00000) RY (16) O 32 s( 1.58%)p11.72( 18.53%)d50.52( 79.89%) + 482. (0.00000) RY (17) O 32 s( 0.73%)p41.96( 30.71%)d93.66( 68.55%) + 483. (0.00000) RY (18) O 32 s( 1.74%)p23.27( 40.43%)d33.29( 57.83%) + 484. (0.00186) RY ( 1) O 33 s( 4.93%)p19.06( 93.94%)d 0.23( 1.13%) + 0.0000 0.0025 0.2180 -0.0418 0.0047 + -0.0919 0.0509 0.0154 -0.7127 -0.0164 + -0.0124 0.6478 -0.0024 -0.0224 0.0513 + 0.0267 -0.0489 0.0199 -0.0420 -0.0476 + -0.0138 0.0209 0.0055 + 485. (0.00078) RY ( 2) O 33 s( 0.01%)p99.99( 97.50%)d99.99( 2.48%) + 0.0000 0.0001 0.0093 0.0063 0.0006 + -0.0543 0.0216 0.0055 0.6703 -0.0196 + 0.0099 0.7212 -0.0399 -0.0273 -0.0400 + -0.0556 -0.0488 0.0477 -0.0100 -0.0728 + 0.0217 -0.0899 0.0280 + 486. (0.00020) RY ( 3) O 33 s( 75.98%)p 0.19( 14.09%)d 0.13( 9.94%) + 0.0000 0.0005 0.8538 0.1756 0.0177 + -0.2733 0.0942 -0.0086 0.1325 0.0996 + 0.0054 -0.1686 -0.0315 0.1886 -0.0282 + -0.1167 0.0335 0.1907 -0.0039 -0.0511 + 0.0558 0.0732 -0.0283 + 487. (0.00012) RY ( 4) O 33 s( 14.03%)p 4.27( 59.97%)d 1.85( 25.99%) + 0.0000 0.0050 0.1242 0.3534 0.0024 + 0.6495 -0.2727 -0.0091 -0.0643 0.1807 + 0.0089 0.0942 -0.2402 0.2361 -0.1913 + -0.2107 0.1713 -0.1016 0.0981 0.1305 + -0.0661 -0.1605 0.1636 + 488. (0.00005) RY ( 5) O 33 s( 13.56%)p 2.53( 34.28%)d 3.85( 52.15%) + 489. (0.00002) RY ( 6) O 33 s( 52.81%)p 0.17( 9.13%)d 0.72( 38.06%) + 490. (0.00002) RY ( 7) O 33 s( 1.01%)p48.17( 48.70%)d49.74( 50.29%) + 491. (0.00001) RY ( 8) O 33 s( 1.54%)p26.90( 41.40%)d37.09( 57.06%) + 492. (0.00001) RY ( 9) O 33 s( 16.75%)p 0.78( 13.11%)d 4.19( 70.14%) + 493. (0.00000) RY (10) O 33 s( 9.55%)p 4.07( 38.88%)d 5.40( 51.57%) + 494. (0.00000) RY (11) O 33 s( 1.81%)p14.02( 25.38%)d40.22( 72.81%) + 495. (0.00000) RY (12) O 33 s( 0.77%)p34.52( 26.49%)d94.80( 72.74%) + 496. (0.00000) RY (13) O 33 s( 0.85%)p 4.35( 3.67%)d99.99( 95.48%) + 497. (0.00000) RY (14) O 33 s( 0.17%)p88.89( 15.29%)d99.99( 84.54%) + 498. (0.00000) RY (15) O 33 s( 4.60%)p 4.55( 20.89%)d16.22( 74.52%) + 499. (0.00000) RY (16) O 33 s( 0.03%)p99.99( 19.22%)d99.99( 80.76%) + 500. (0.00000) RY (17) O 33 s( 0.52%)p67.43( 34.88%)d99.99( 64.60%) + 501. (0.00000) RY (18) O 33 s( 1.09%)p 3.89( 4.24%)d86.78( 94.67%) + 502. (0.00045) RY ( 1) O 34 s( 0.28%)p99.99( 37.75%)d99.99( 61.97%) + 0.0000 0.0039 0.0269 0.0452 0.0277 + 0.3930 0.0175 -0.0121 -0.4497 -0.0491 + 0.0077 0.1097 -0.0712 0.0638 -0.0238 + -0.4464 0.1702 0.5205 -0.1937 -0.2172 + 0.1349 -0.0918 0.0684 + 503. (0.00039) RY ( 2) O 34 s( 0.49%)p74.05( 36.04%)d99.99( 63.47%) + 0.0000 0.0109 0.0144 0.0674 -0.0013 + -0.4201 -0.0834 0.0163 -0.2404 -0.0607 + 0.0272 0.3199 -0.1103 0.2643 -0.1423 + 0.4399 -0.1585 0.2579 -0.1075 -0.0057 + -0.0055 -0.4305 0.2501 + 504. (0.00019) RY ( 3) O 34 s( 5.37%)p15.34( 82.44%)d 2.27( 12.18%) + 0.0000 0.0139 0.1230 0.1960 -0.0099 + 0.1705 -0.0227 -0.0111 0.2082 0.0413 + -0.0352 0.8640 0.0431 0.0588 0.0118 + -0.1146 0.1170 -0.2240 0.1812 -0.0348 + 0.0111 0.0822 0.0170 + 505. (0.00013) RY ( 4) O 34 s( 38.04%)p 0.29( 11.11%)d 1.34( 50.85%) + 0.0000 -0.0008 0.5929 0.1701 -0.0085 + -0.1331 -0.0269 -0.0151 -0.2029 0.0239 + -0.0020 0.0639 -0.2157 -0.2523 0.1000 + 0.1965 -0.1152 0.2216 -0.1305 0.1343 + -0.0742 0.5137 -0.1713 + 506. (0.00005) RY ( 5) O 34 s( 25.10%)p 0.70( 17.48%)d 2.29( 57.42%) + 507. (0.00003) RY ( 6) O 34 s( 47.28%)p 0.56( 26.68%)d 0.55( 26.04%) + 508. (0.00003) RY ( 7) O 34 s( 4.84%)p12.01( 58.06%)d 7.67( 37.10%) + 509. (0.00001) RY ( 8) O 34 s( 19.71%)p 2.60( 51.31%)d 1.47( 28.98%) + 510. (0.00002) RY ( 9) O 34 s( 0.91%)p48.63( 44.33%)d60.06( 54.75%) + 511. (0.00001) RY (10) O 34 s( 28.79%)p 1.19( 34.37%)d 1.28( 36.84%) + 512. (0.00001) RY (11) O 34 s( 2.26%)p16.54( 37.37%)d26.72( 60.37%) + 513. (0.00000) RY (12) O 34 s( 3.12%)p20.21( 62.98%)d10.88( 33.90%) + 514. (0.00000) RY (13) O 34 s( 17.98%)p 2.34( 42.16%)d 2.22( 39.85%) + 515. (0.00000) RY (14) O 34 s( 2.13%)p 7.13( 15.21%)d38.76( 82.66%) + 516. (0.00000) RY (15) O 34 s( 0.36%)p32.83( 11.78%)d99.99( 87.86%) + 517. (0.00000) RY (16) O 34 s( 0.48%)p55.86( 26.96%)d99.99( 72.55%) + 518. (0.00000) RY (17) O 34 s( 2.84%)p 1.14( 3.23%)d33.11( 93.93%) + 519. (0.00000) RY (18) O 34 s( 0.04%)p34.78( 1.41%)d99.99( 98.55%) + 520. (0.00054) RY ( 1) H 35 s( 34.57%)p 1.89( 65.43%) + 0.0170 0.5877 -0.3376 0.1606 -0.4852 + 0.2532 -0.2979 0.3554 + 521. (0.00034) RY ( 2) H 35 s( 20.86%)p 3.79( 79.14%) + 0.0026 0.4568 0.2470 0.4470 -0.0240 + -0.0278 0.7144 -0.1372 + 522. (0.00024) RY ( 3) H 35 s( 20.58%)p 3.86( 79.42%) + 0.0013 0.4537 -0.0959 0.0673 0.8262 + 0.1243 -0.2792 -0.0665 + 523. (0.00009) RY ( 4) H 35 s( 7.59%)p12.18( 92.41%) + 524. (0.00003) RY ( 5) H 35 s( 1.70%)p57.73( 98.30%) + 525. (0.00002) RY ( 6) H 35 s( 14.43%)p 5.93( 85.57%) + 526. (0.00001) RY ( 7) H 35 s( 0.70%)p99.99( 99.30%) + 527. (0.00056) RY ( 1) H 36 s( 44.34%)p 1.26( 55.66%) + 0.0177 0.6657 -0.2830 0.1953 -0.4578 + 0.2305 -0.2671 0.3229 + 528. (0.00036) RY ( 2) H 36 s( 14.65%)p 5.82( 85.35%) + 0.0022 0.3828 -0.0262 -0.3016 0.2024 + 0.4700 0.7000 -0.0993 + 529. (0.00027) RY ( 3) H 36 s( 18.89%)p 4.29( 81.11%) + -0.0004 0.4347 0.7943 0.1180 0.2768 + 0.0261 -0.2720 -0.1225 + 530. (0.00011) RY ( 4) H 36 s( 5.67%)p16.63( 94.33%) + -0.0159 0.2377 -0.2297 0.7102 0.1769 + -0.3700 0.3161 -0.3435 + 531. (0.00004) RY ( 5) H 36 s( 0.08%)p99.99( 99.92%) + 532. (0.00002) RY ( 6) H 36 s( 16.43%)p 5.09( 83.57%) + 533. (0.00001) RY ( 7) H 36 s( 0.37%)p99.99( 99.63%) + + + NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at + the position of maximum hybrid amplitude) + + [Thresholds for printing: angular deviation > 1.0 degree] + p- or d-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + =============================================================================== + 27. LP ( 1)Ni 27 -- -- 126.9 148.3 -- -- -- -- + 28. LP ( 2)Ni 27 -- -- 109.5 324.4 -- -- -- -- + 29. LP ( 3)Ni 27 -- -- 85.1 12.5 -- -- -- -- + 30. LP ( 4)Ni 27 -- -- 129.6 245.2 -- -- -- -- + 31. LP ( 5)Ni 27 -- -- 175.9 230.9 -- -- -- -- + 32. LP ( 1) N 28 -- -- 49.4 173.8 -- -- -- -- + 33. LP ( 1) N 29 -- -- 48.8 312.4 -- -- -- -- + 34. LP ( 1) O 30 -- -- 56.2 210.9 -- -- -- -- + 35. LP ( 2) O 30 -- -- 102.7 102.5 -- -- -- -- + 36. LP ( 3) O 30 -- -- 34.9 31.6 -- -- -- -- + 37. LP ( 1) O 31 -- -- 50.4 277.0 -- -- -- -- + 38. LP ( 2) O 31 -- -- 106.1 23.3 -- -- -- -- + 39. LP ( 3) O 31 -- -- 140.5 273.1 -- -- -- -- + 40. LP ( 1) O 32 -- -- 88.5 300.6 -- -- -- -- + 41. LP ( 2) O 32 -- -- 124.6 31.9 -- -- -- -- + 42. LP ( 1) O 33 -- -- 85.7 186.4 -- -- -- -- + 43. LP ( 2) O 33 -- -- 130.1 97.4 -- -- -- -- + 44. LP ( 1) O 34 -- -- 77.8 55.3 -- -- -- -- + 45. LP ( 2) O 34 -- -- 169.5 218.5 -- -- -- -- + 46. BD ( 1) C 1- C 3 119.9 137.9 120.2 139.1 1.1 -- -- -- + 47. BD ( 1) C 1- H 11 123.1 354.7 122.4 353.0 1.7 -- -- -- + 49. BD ( 1) C 1- N 28 77.4 249.7 78.1 247.6 2.1 101.8 72.5 2.9 + 50. BD ( 1) C 2- C 10 56.9 242.4 58.8 243.5 2.1 125.2 62.8 2.1 + 52. BD ( 1) C 2- H 20 131.7 154.8 133.2 154.3 1.5 -- -- -- + 53. BD ( 1) C 2- N 29 115.6 341.5 114.8 340.7 1.1 62.8 162.7 1.9 + 54. BD ( 1) C 3- C 4 60.7 168.6 -- -- -- 119.6 347.3 1.2 + 58. BD ( 1) C 4- H 22 123.6 131.4 122.8 133.2 1.7 -- -- -- + 59. BD ( 1) C 4- N 29 77.5 236.5 78.3 238.6 2.2 101.7 53.7 2.9 + 60. BD ( 1) C 5- C 6 88.9 301.4 88.5 302.5 1.2 91.8 120.1 1.4 + 61. BD ( 1) C 5- H 15 147.3 70.3 145.9 70.5 1.3 -- -- -- + 62. BD ( 1) C 5- H 23 90.2 194.5 89.5 193.3 1.4 -- -- -- + 63. BD ( 1) C 5- N 29 36.8 72.7 36.6 70.8 1.2 142.6 254.7 1.3 + 64. BD ( 1) C 6- C 7 90.6 5.2 91.3 6.5 1.5 89.0 184.0 1.2 + 67. BD ( 1) C 7- H 17 89.5 292.1 88.9 293.3 1.3 -- -- -- + 68. BD ( 1) C 7- H 25 147.3 55.1 145.9 55.1 1.3 -- -- -- + 69. BD ( 1) C 7- N 28 36.7 54.6 36.6 56.7 1.3 142.8 232.5 1.3 + 70. BD ( 1) C 8- C 9 62.3 244.7 63.7 244.0 1.6 119.4 64.0 1.8 + 72. BD ( 1) C 8- H 26 130.4 337.8 131.8 338.6 1.5 -- -- -- + 73. BD ( 1) C 8- N 28 116.1 144.6 115.3 145.3 1.0 62.2 323.5 2.0 + 74. BD ( 1) C 9- O 30 64.5 168.1 62.9 172.3 4.1 -- -- -- + 75. BD ( 1) C 9- O 32 89.5 302.0 93.6 294.9 8.2 96.1 126.3 7.0 + 76. BD ( 2) C 9- O 32 89.5 302.0 34.9 16.3 80.7 35.4 44.9 82.9 + 77. BD ( 1) C 10- O 31 62.2 322.1 60.4 317.8 4.2 -- -- -- + 78. BD ( 1) C 10- O 33 86.9 185.0 91.4 193.3 9.5 99.2 359.4 8.3 + 79. BD ( 2) C 10- O 33 86.9 185.0 39.7 107.9 79.4 41.6 79.1 81.9 + 80. BD ( 1) O 34- H 35 65.5 177.6 65.3 175.6 1.8 -- -- -- + 81. BD ( 1) O 34- H 36 70.9 295.6 70.7 297.4 1.7 -- -- -- + + + 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) + [threshold for detection: 33.3%] + + NBOs 3-center hybrids + ------------- ---------------- + Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) + ------------------- --------- ------ ------- ----- ---- ---- ---- + 1. O 32:- C 9-: O 30 65.4/34.6 1.9917 76 36 106 107 36 + 2. O 33:- C 10-: O 31 65.7/34.3 1.9913 79 39 112 113 39 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.10 kcal/mol + (Intermolecular threshold: 0.01 kcal/mol) + E(2) E(NL)-E(L) F(L,NL) + Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. + =============================================================================== + + within unit 1 + 32. LP ( 1) N 28 83. BD*( 1) C 1- C 3 0.27 0.91 0.020 + 32. LP ( 1) N 28 84. BD*( 1) C 1- H 11 4.15 0.91 0.078 + 32. LP ( 1) N 28 85. BD*( 1) C 1- H 19 0.90 0.93 0.037 + 32. LP ( 1) N 28 90. BD*( 1) C 2- N 29 0.11 0.87 0.012 + 32. LP ( 1) N 28 101. BD*( 1) C 6- C 7 1.93 0.89 0.052 + 32. LP ( 1) N 28 103. BD*( 1) C 6- H 24 0.50 0.92 0.027 + 32. LP ( 1) N 28 104. BD*( 1) C 7- H 17 0.34 0.94 0.022 + 32. LP ( 1) N 28 105. BD*( 1) C 7- H 25 2.16 0.92 0.056 + 32. LP ( 1) N 28 107. BD*( 1) C 8- C 9 1.46 0.88 0.045 + 32. LP ( 1) N 28 108. BD*( 1) C 8- H 18 0.29 0.94 0.021 + 32. LP ( 1) N 28 109. BD*( 1) C 8- H 26 3.99 0.95 0.077 + 32. LP ( 1) N 28 112. BD*( 1) C 9- O 32 0.18 1.22 0.018 + 32. LP ( 1) N 28 113. BD*( 2) C 9- O 32 0.12 0.58 0.010 + 32. LP ( 1) N 28 119. RY ( 1) C 1 0.14 1.61 0.019 + 32. LP ( 1) N 28 120. RY ( 2) C 1 0.18 1.71 0.022 + 32. LP ( 1) N 28 121. RY ( 3) C 1 0.31 1.69 0.029 + 32. LP ( 1) N 28 126. RY ( 8) C 1 0.11 2.13 0.019 + 32. LP ( 1) N 28 210. RY ( 2) C 7 0.62 1.65 0.040 + 32. LP ( 1) N 28 215. RY ( 7) C 7 0.12 2.41 0.021 + 32. LP ( 1) N 28 226. RY ( 3) C 8 0.52 1.68 0.037 + 33. LP ( 1) N 29 87. BD*( 1) C 2- C 10 1.73 0.87 0.049 + 33. LP ( 1) N 29 88. BD*( 1) C 2- H 12 0.15 0.94 0.015 + 33. LP ( 1) N 29 89. BD*( 1) C 2- H 20 3.80 0.95 0.076 + 33. LP ( 1) N 29 91. BD*( 1) C 3- C 4 0.27 0.91 0.020 + 33. LP ( 1) N 29 94. BD*( 1) C 4- H 14 0.92 0.92 0.037 + 33. LP ( 1) N 29 95. BD*( 1) C 4- H 22 4.17 0.91 0.078 + 33. LP ( 1) N 29 97. BD*( 1) C 5- C 6 1.96 0.89 0.053 + 33. LP ( 1) N 29 98. BD*( 1) C 5- H 15 2.18 0.91 0.056 + 33. LP ( 1) N 29 99. BD*( 1) C 5- H 23 0.34 0.93 0.023 + 33. LP ( 1) N 29 103. BD*( 1) C 6- H 24 0.50 0.92 0.027 + 33. LP ( 1) N 29 110. BD*( 1) C 8- N 28 0.11 0.87 0.012 + 33. LP ( 1) N 29 115. BD*( 1) C 10- O 33 0.19 1.21 0.019 + 33. LP ( 1) N 29 116. BD*( 2) C 10- O 33 0.14 0.58 0.011 + 33. LP ( 1) N 29 136. RY ( 3) C 2 0.55 1.65 0.038 + 33. LP ( 1) N 29 164. RY ( 1) C 4 0.13 1.60 0.018 + 33. LP ( 1) N 29 165. RY ( 2) C 4 0.17 1.71 0.021 + 33. LP ( 1) N 29 166. RY ( 3) C 4 0.32 1.69 0.029 + 33. LP ( 1) N 29 171. RY ( 8) C 4 0.11 2.12 0.019 + 33. LP ( 1) N 29 180. RY ( 2) C 5 0.60 1.66 0.040 + 33. LP ( 1) N 29 184. RY ( 6) C 5 0.14 2.27 0.022 + 34. LP ( 1) O 30 107. BD*( 1) C 8- C 9 4.23 1.04 0.084 + 34. LP ( 1) O 30 112. BD*( 1) C 9- O 32 0.16 1.38 0.019 + 34. LP ( 1) O 30 239. RY ( 1) C 9 2.09 1.54 0.072 + 34. LP ( 1) O 30 240. RY ( 2) C 9 1.20 1.71 0.057 + 34. LP ( 1) O 30 243. RY ( 5) C 9 0.32 2.92 0.039 + 35. LP ( 2) O 30 86. BD*( 1) C 1- N 28 0.10 0.87 0.012 + 35. LP ( 2) O 30 107. BD*( 1) C 8- C 9 4.78 0.89 0.082 + 35. LP ( 2) O 30 109. BD*( 1) C 8- H 26 0.51 0.96 0.028 + 35. LP ( 2) O 30 111. BD*( 1) C 9- O 30 0.29 1.11 0.023 + 35. LP ( 2) O 30 112. BD*( 1) C 9- O 32 10.69 1.23 0.145 + 35. LP ( 2) O 30 113. BD*( 2) C 9- O 32 0.20 0.59 0.014 + 35. LP ( 2) O 30 239. RY ( 1) C 9 1.63 1.38 0.060 + 35. LP ( 2) O 30 240. RY ( 2) C 9 0.18 1.56 0.021 + 35. LP ( 2) O 30 242. RY ( 4) C 9 0.63 2.58 0.051 + 35. LP ( 2) O 30 243. RY ( 5) C 9 0.42 2.77 0.043 + 35. LP ( 2) O 30 400. RY ( 1) N 28 0.12 1.50 0.017 + 35. LP ( 2) O 30 415. RY ( 1) N 29 0.11 1.49 0.016 + 35. LP ( 2) O 30 439. RY (10) O 30 0.11 1.91 0.018 + 36. LP ( 3) O 30 102. BD*( 1) C 6- H 16 0.29 0.82 0.020 + 36. LP ( 3) O 30 112. BD*( 1) C 9- O 32 0.29 1.13 0.023 + 36. LP ( 3) O 30 113. BD*( 2) C 9- O 32 54.58 0.49 0.206 + 36. LP ( 3) O 30 241. RY ( 3) C 9 2.01 2.60 0.091 + 36. LP ( 3) O 30 247. RY ( 9) C 9 0.14 1.48 0.018 + 36. LP ( 3) O 30 249. RY (11) C 9 0.20 1.76 0.023 + 36. LP ( 3) O 30 251. RY (13) C 9 0.13 1.95 0.020 + 36. LP ( 3) O 30 437. RY ( 8) O 30 0.17 1.49 0.020 + 37. LP ( 1) O 31 87. BD*( 1) C 2- C 10 4.37 1.04 0.085 + 37. LP ( 1) O 31 115. BD*( 1) C 10- O 33 0.20 1.38 0.021 + 37. LP ( 1) O 31 254. RY ( 1) C 10 1.94 1.53 0.069 + 37. LP ( 1) O 31 255. RY ( 2) C 10 1.18 1.72 0.057 + 37. LP ( 1) O 31 258. RY ( 5) C 10 0.33 2.93 0.039 + 38. LP ( 2) O 31 87. BD*( 1) C 2- C 10 4.62 0.89 0.081 + 38. LP ( 2) O 31 89. BD*( 1) C 2- H 20 0.50 0.96 0.028 + 38. LP ( 2) O 31 114. BD*( 1) C 10- O 31 0.30 1.11 0.023 + 38. LP ( 2) O 31 115. BD*( 1) C 10- O 33 10.59 1.23 0.144 + 38. LP ( 2) O 31 116. BD*( 2) C 10- O 33 0.21 0.60 0.014 + 38. LP ( 2) O 31 254. RY ( 1) C 10 1.60 1.39 0.059 + 38. LP ( 2) O 31 255. RY ( 2) C 10 0.20 1.58 0.022 + 38. LP ( 2) O 31 257. RY ( 4) C 10 0.65 2.58 0.052 + 38. LP ( 2) O 31 258. RY ( 5) C 10 0.40 2.78 0.042 + 38. LP ( 2) O 31 400. RY ( 1) N 28 0.11 1.50 0.016 + 38. LP ( 2) O 31 415. RY ( 1) N 29 0.12 1.50 0.017 + 39. LP ( 3) O 31 102. BD*( 1) C 6- H 16 0.18 0.82 0.015 + 39. LP ( 3) O 31 115. BD*( 1) C 10- O 33 0.35 1.13 0.025 + 39. LP ( 3) O 31 116. BD*( 2) C 10- O 33 53.47 0.49 0.205 + 39. LP ( 3) O 31 256. RY ( 3) C 10 1.96 2.60 0.090 + 39. LP ( 3) O 31 264. RY (11) C 10 0.20 1.86 0.024 + 39. LP ( 3) O 31 266. RY (13) C 10 0.11 1.89 0.018 + 40. LP ( 1) O 32 107. BD*( 1) C 8- C 9 1.25 1.04 0.046 + 40. LP ( 1) O 32 109. BD*( 1) C 8- H 26 0.14 1.11 0.016 + 40. LP ( 1) O 32 111. BD*( 1) C 9- O 30 1.23 1.26 0.050 + 40. LP ( 1) O 32 239. RY ( 1) C 9 3.81 1.54 0.097 + 40. LP ( 1) O 32 240. RY ( 2) C 9 1.72 1.71 0.069 + 41. LP ( 2) O 32 107. BD*( 1) C 8- C 9 14.95 0.75 0.133 + 41. LP ( 2) O 32 110. BD*( 1) C 8- N 28 0.60 0.74 0.027 + 41. LP ( 2) O 32 111. BD*( 1) C 9- O 30 17.73 0.97 0.166 + 41. LP ( 2) O 32 239. RY ( 1) C 9 0.54 1.24 0.033 + 41. LP ( 2) O 32 240. RY ( 2) C 9 1.10 1.42 0.050 + 41. LP ( 2) O 32 242. RY ( 4) C 9 1.43 2.44 0.074 + 41. LP ( 2) O 32 243. RY ( 5) C 9 0.26 2.63 0.033 + 41. LP ( 2) O 32 248. RY (10) C 9 0.16 1.36 0.018 + 41. LP ( 2) O 32 471. RY ( 6) O 32 0.13 1.59 0.018 + 41. LP ( 2) O 32 483. RY (18) O 32 0.13 1.64 0.018 + 42. LP ( 1) O 33 87. BD*( 1) C 2- C 10 1.23 1.04 0.045 + 42. LP ( 1) O 33 89. BD*( 1) C 2- H 20 0.13 1.11 0.015 + 42. LP ( 1) O 33 114. BD*( 1) C 10- O 31 1.22 1.26 0.050 + 42. LP ( 1) O 33 254. RY ( 1) C 10 3.83 1.54 0.097 + 42. LP ( 1) O 33 255. RY ( 2) C 10 1.65 1.72 0.067 + 43. LP ( 2) O 33 87. BD*( 1) C 2- C 10 14.88 0.75 0.133 + 43. LP ( 2) O 33 90. BD*( 1) C 2- N 29 0.64 0.74 0.028 + 43. LP ( 2) O 33 114. BD*( 1) C 10- O 31 17.74 0.97 0.166 + 43. LP ( 2) O 33 254. RY ( 1) C 10 0.53 1.24 0.032 + 43. LP ( 2) O 33 255. RY ( 2) C 10 1.12 1.43 0.051 + 43. LP ( 2) O 33 257. RY ( 4) C 10 1.38 2.43 0.073 + 43. LP ( 2) O 33 258. RY ( 5) C 10 0.27 2.64 0.033 + 43. LP ( 2) O 33 262. RY ( 9) C 10 0.13 1.35 0.017 + 43. LP ( 2) O 33 489. RY ( 6) O 33 0.14 1.56 0.018 + 43. LP ( 2) O 33 495. RY (12) O 33 0.11 2.66 0.022 + 43. LP ( 2) O 33 499. RY (16) O 33 0.17 2.63 0.027 + 46. BD ( 1) C 1- C 3 84. BD*( 1) C 1- H 11 0.15 1.14 0.017 + 46. BD ( 1) C 1- C 3 85. BD*( 1) C 1- H 19 0.23 1.15 0.021 + 46. BD ( 1) C 1- C 3 86. BD*( 1) C 1- N 28 0.14 1.08 0.016 + 46. BD ( 1) C 1- C 3 91. BD*( 1) C 3- C 4 0.38 1.13 0.026 + 46. BD ( 1) C 1- C 3 92. BD*( 1) C 3- H 13 0.26 1.15 0.022 + 46. BD ( 1) C 1- C 3 93. BD*( 1) C 3- H 21 0.21 1.16 0.020 + 46. BD ( 1) C 1- C 3 95. BD*( 1) C 4- H 22 1.06 1.14 0.044 + 46. BD ( 1) C 1- C 3 96. BD*( 1) C 4- N 29 0.12 1.08 0.014 + 46. BD ( 1) C 1- C 3 110. BD*( 1) C 8- N 28 1.05 1.09 0.043 + 46. BD ( 1) C 1- C 3 164. RY ( 1) C 4 0.99 1.83 0.054 + 46. BD ( 1) C 1- C 3 166. RY ( 3) C 4 0.14 1.92 0.021 + 46. BD ( 1) C 1- C 3 209. RY ( 1) C 7 0.22 1.87 0.025 + 46. BD ( 1) C 1- C 3 284. RY ( 2) H 13 0.15 1.13 0.017 + 46. BD ( 1) C 1- C 3 325. RY ( 1) H 19 0.14 1.33 0.017 + 46. BD ( 1) C 1- C 3 339. RY ( 1) H 21 0.16 1.25 0.018 + 46. BD ( 1) C 1- C 3 401. RY ( 2) N 28 0.14 1.72 0.020 + 47. BD ( 1) C 1- H 11 83. BD*( 1) C 1- C 3 0.15 1.07 0.016 + 47. BD ( 1) C 1- H 11 91. BD*( 1) C 3- C 4 2.27 1.07 0.062 + 47. BD ( 1) C 1- H 11 93. BD*( 1) C 3- H 21 0.11 1.09 0.014 + 47. BD ( 1) C 1- H 11 107. BD*( 1) C 8- C 9 0.26 1.03 0.021 + 47. BD ( 1) C 1- H 11 150. RY ( 2) C 3 0.16 2.01 0.023 + 47. BD ( 1) C 1- H 11 326. RY ( 2) H 19 0.12 1.13 0.014 + 47. BD ( 1) C 1- H 11 401. RY ( 2) N 28 0.12 1.65 0.018 + 47. BD ( 1) C 1- H 11 404. RY ( 5) N 28 0.10 2.19 0.019 + 48. BD ( 1) C 1- H 19 83. BD*( 1) C 1- C 3 0.18 1.07 0.017 + 48. BD ( 1) C 1- H 19 92. BD*( 1) C 3- H 13 0.11 1.08 0.014 + 48. BD ( 1) C 1- H 19 93. BD*( 1) C 3- H 21 2.23 1.09 0.062 + 48. BD ( 1) C 1- H 19 106. BD*( 1) C 7- N 28 1.96 1.00 0.056 + 48. BD ( 1) C 1- H 19 107. BD*( 1) C 8- C 9 0.10 1.04 0.013 + 48. BD ( 1) C 1- H 19 108. BD*( 1) C 8- H 18 0.11 1.10 0.014 + 48. BD ( 1) C 1- H 19 270. RY ( 2) H 11 0.14 1.17 0.016 + 48. BD ( 1) C 1- H 19 400. RY ( 1) N 28 0.15 1.64 0.020 + 48. BD ( 1) C 1- H 19 405. RY ( 6) N 28 0.11 2.32 0.020 + 49. BD ( 1) C 1- N 28 83. BD*( 1) C 1- C 3 0.12 1.23 0.016 + 49. BD ( 1) C 1- N 28 92. BD*( 1) C 3- H 13 0.68 1.24 0.037 + 49. BD ( 1) C 1- N 28 101. BD*( 1) C 6- C 7 0.13 1.21 0.016 + 49. BD ( 1) C 1- N 28 104. BD*( 1) C 7- H 17 0.52 1.26 0.032 + 49. BD ( 1) C 1- N 28 105. BD*( 1) C 7- H 25 0.17 1.24 0.018 + 49. BD ( 1) C 1- N 28 106. BD*( 1) C 7- N 28 0.40 1.16 0.027 + 49. BD ( 1) C 1- N 28 107. BD*( 1) C 8- C 9 0.77 1.20 0.038 + 49. BD ( 1) C 1- N 28 108. BD*( 1) C 8- H 18 0.15 1.26 0.017 + 49. BD ( 1) C 1- N 28 110. BD*( 1) C 8- N 28 0.54 1.19 0.032 + 49. BD ( 1) C 1- N 28 149. RY ( 1) C 3 0.42 1.98 0.036 + 49. BD ( 1) C 1- N 28 151. RY ( 3) C 3 0.12 1.39 0.016 + 49. BD ( 1) C 1- N 28 209. RY ( 1) C 7 0.61 1.96 0.044 + 49. BD ( 1) C 1- N 28 211. RY ( 3) C 7 0.25 1.81 0.027 + 49. BD ( 1) C 1- N 28 224. RY ( 1) C 8 0.16 1.75 0.021 + 49. BD ( 1) C 1- N 28 225. RY ( 2) C 8 0.95 2.00 0.055 + 49. BD ( 1) C 1- N 28 239. RY ( 1) C 9 0.11 1.69 0.017 + 50. BD ( 1) C 2- C 10 87. BD*( 1) C 2- C 10 0.18 1.07 0.018 + 50. BD ( 1) C 2- C 10 88. BD*( 1) C 2- H 12 0.16 1.13 0.017 + 50. BD ( 1) C 2- C 10 96. BD*( 1) C 4- N 29 1.19 1.05 0.045 + 50. BD ( 1) C 2- C 10 165. RY ( 2) C 4 0.14 1.90 0.020 + 50. BD ( 1) C 2- C 10 179. RY ( 1) C 5 0.10 1.83 0.017 + 50. BD ( 1) C 2- C 10 255. RY ( 2) C 10 0.11 1.75 0.017 + 50. BD ( 1) C 2- C 10 332. RY ( 1) H 20 0.12 1.19 0.015 + 50. BD ( 1) C 2- C 10 415. RY ( 1) N 29 0.50 1.67 0.036 + 50. BD ( 1) C 2- C 10 448. RY ( 1) O 31 1.30 1.43 0.054 + 50. BD ( 1) C 2- C 10 484. RY ( 1) O 33 1.29 1.76 0.060 + 51. BD ( 1) C 2- H 12 87. BD*( 1) C 2- C 10 0.22 1.03 0.019 + 51. BD ( 1) C 2- H 12 91. BD*( 1) C 3- C 4 0.54 1.06 0.030 + 51. BD ( 1) C 2- H 12 100. BD*( 1) C 5- N 29 1.73 0.99 0.052 + 51. BD ( 1) C 2- H 12 115. BD*( 1) C 10- O 33 0.69 1.37 0.039 + 51. BD ( 1) C 2- H 12 116. BD*( 2) C 10- O 33 3.12 0.73 0.060 + 51. BD ( 1) C 2- H 12 259. RY ( 6) C 10 0.46 1.64 0.035 + 52. BD ( 1) C 2- H 20 88. BD*( 1) C 2- H 12 0.11 1.09 0.014 + 52. BD ( 1) C 2- H 20 96. BD*( 1) C 4- N 29 0.11 1.00 0.014 + 52. BD ( 1) C 2- H 20 97. BD*( 1) C 5- C 6 0.22 1.04 0.019 + 52. BD ( 1) C 2- H 20 114. BD*( 1) C 10- O 31 1.92 1.25 0.062 + 52. BD ( 1) C 2- H 20 115. BD*( 1) C 10- O 33 0.13 1.36 0.017 + 52. BD ( 1) C 2- H 20 116. BD*( 2) C 10- O 33 0.27 0.73 0.018 + 52. BD ( 1) C 2- H 20 254. RY ( 1) C 10 0.17 1.52 0.021 + 52. BD ( 1) C 2- H 20 255. RY ( 2) C 10 0.13 1.71 0.019 + 52. BD ( 1) C 2- H 20 276. RY ( 1) H 12 0.14 1.11 0.016 + 52. BD ( 1) C 2- H 20 415. RY ( 1) N 29 0.11 1.63 0.017 + 53. BD ( 1) C 2- N 29 91. BD*( 1) C 3- C 4 1.39 1.22 0.052 + 53. BD ( 1) C 2- N 29 94. BD*( 1) C 4- H 14 0.10 1.24 0.014 + 53. BD ( 1) C 2- N 29 96. BD*( 1) C 4- N 29 0.55 1.17 0.032 + 53. BD ( 1) C 2- N 29 97. BD*( 1) C 5- C 6 0.47 1.21 0.030 + 53. BD ( 1) C 2- N 29 98. BD*( 1) C 5- H 15 0.27 1.23 0.023 + 53. BD ( 1) C 2- N 29 99. BD*( 1) C 5- H 23 0.31 1.25 0.025 + 53. BD ( 1) C 2- N 29 100. BD*( 1) C 5- N 29 0.47 1.15 0.030 + 53. BD ( 1) C 2- N 29 115. BD*( 1) C 10- O 33 0.77 1.53 0.043 + 53. BD ( 1) C 2- N 29 116. BD*( 2) C 10- O 33 0.48 0.90 0.026 + 53. BD ( 1) C 2- N 29 165. RY ( 2) C 4 0.99 2.02 0.056 + 53. BD ( 1) C 2- N 29 179. RY ( 1) C 5 0.49 1.95 0.039 + 53. BD ( 1) C 2- N 29 180. RY ( 2) C 5 0.27 1.98 0.029 + 53. BD ( 1) C 2- N 29 182. RY ( 4) C 5 0.11 1.92 0.018 + 53. BD ( 1) C 2- N 29 254. RY ( 1) C 10 0.27 1.68 0.027 + 54. BD ( 1) C 3- C 4 83. BD*( 1) C 1- C 3 0.38 1.13 0.026 + 54. BD ( 1) C 3- C 4 84. BD*( 1) C 1- H 11 1.06 1.14 0.044 + 54. BD ( 1) C 3- C 4 86. BD*( 1) C 1- N 28 0.12 1.08 0.014 + 54. BD ( 1) C 3- C 4 90. BD*( 1) C 2- N 29 1.03 1.10 0.042 + 54. BD ( 1) C 3- C 4 92. BD*( 1) C 3- H 13 0.26 1.15 0.022 + 54. BD ( 1) C 3- C 4 93. BD*( 1) C 3- H 21 0.21 1.16 0.020 + 54. BD ( 1) C 3- C 4 94. BD*( 1) C 4- H 14 0.23 1.15 0.021 + 54. BD ( 1) C 3- C 4 95. BD*( 1) C 4- H 22 0.15 1.14 0.017 + 54. BD ( 1) C 3- C 4 96. BD*( 1) C 4- N 29 0.14 1.08 0.015 + 54. BD ( 1) C 3- C 4 119. RY ( 1) C 1 0.99 1.83 0.054 + 54. BD ( 1) C 3- C 4 121. RY ( 3) C 1 0.15 1.92 0.022 + 54. BD ( 1) C 3- C 4 179. RY ( 1) C 5 0.21 1.87 0.025 + 54. BD ( 1) C 3- C 4 284. RY ( 2) H 13 0.15 1.13 0.016 + 54. BD ( 1) C 3- C 4 290. RY ( 1) H 14 0.13 1.33 0.017 + 54. BD ( 1) C 3- C 4 339. RY ( 1) H 21 0.17 1.25 0.018 + 54. BD ( 1) C 3- C 4 346. RY ( 1) H 22 0.10 1.29 0.014 + 54. BD ( 1) C 3- C 4 415. RY ( 1) N 29 0.10 1.71 0.017 + 54. BD ( 1) C 3- C 4 416. RY ( 2) N 29 0.11 1.69 0.017 + 54. BD ( 1) C 3- C 4 421. RY ( 7) N 29 0.10 2.82 0.022 + 55. BD ( 1) C 3- H 13 83. BD*( 1) C 1- C 3 0.21 1.06 0.019 + 55. BD ( 1) C 3- H 13 85. BD*( 1) C 1- H 19 0.12 1.08 0.014 + 55. BD ( 1) C 3- H 13 86. BD*( 1) C 1- N 28 3.33 1.01 0.073 + 55. BD ( 1) C 3- H 13 91. BD*( 1) C 3- C 4 0.21 1.06 0.019 + 55. BD ( 1) C 3- H 13 93. BD*( 1) C 3- H 21 0.15 1.08 0.016 + 55. BD ( 1) C 3- H 13 94. BD*( 1) C 4- H 14 0.12 1.08 0.014 + 55. BD ( 1) C 3- H 13 96. BD*( 1) C 4- N 29 3.34 1.01 0.073 + 55. BD ( 1) C 3- H 13 340. RY ( 2) H 21 0.15 1.16 0.017 + 56. BD ( 1) C 3- H 21 83. BD*( 1) C 1- C 3 0.11 1.07 0.014 + 56. BD ( 1) C 3- H 21 85. BD*( 1) C 1- H 19 1.85 1.09 0.057 + 56. BD ( 1) C 3- H 21 86. BD*( 1) C 1- N 28 0.18 1.01 0.017 + 56. BD ( 1) C 3- H 21 91. BD*( 1) C 3- C 4 0.11 1.07 0.014 + 56. BD ( 1) C 3- H 21 92. BD*( 1) C 3- H 13 0.12 1.08 0.014 + 56. BD ( 1) C 3- H 21 94. BD*( 1) C 4- H 14 1.86 1.08 0.057 + 56. BD ( 1) C 3- H 21 96. BD*( 1) C 4- N 29 0.18 1.01 0.017 + 56. BD ( 1) C 3- H 21 98. BD*( 1) C 5- H 15 0.14 1.07 0.015 + 56. BD ( 1) C 3- H 21 99. BD*( 1) C 5- H 23 0.16 1.09 0.017 + 56. BD ( 1) C 3- H 21 104. BD*( 1) C 7- H 17 0.17 1.09 0.017 + 56. BD ( 1) C 3- H 21 105. BD*( 1) C 7- H 25 0.14 1.08 0.015 + 56. BD ( 1) C 3- H 21 119. RY ( 1) C 1 0.14 1.76 0.020 + 56. BD ( 1) C 3- H 21 122. RY ( 4) C 1 0.11 1.71 0.018 + 56. BD ( 1) C 3- H 21 164. RY ( 1) C 4 0.14 1.76 0.020 + 56. BD ( 1) C 3- H 21 167. RY ( 4) C 4 0.11 1.71 0.017 + 56. BD ( 1) C 3- H 21 283. RY ( 1) H 13 0.22 1.02 0.019 + 57. BD ( 1) C 4- H 14 88. BD*( 1) C 2- H 12 0.13 1.10 0.015 + 57. BD ( 1) C 4- H 14 91. BD*( 1) C 3- C 4 0.18 1.07 0.017 + 57. BD ( 1) C 4- H 14 92. BD*( 1) C 3- H 13 0.11 1.08 0.014 + 57. BD ( 1) C 4- H 14 93. BD*( 1) C 3- H 21 2.23 1.09 0.062 + 57. BD ( 1) C 4- H 14 100. BD*( 1) C 5- N 29 1.95 1.00 0.056 + 57. BD ( 1) C 4- H 14 150. RY ( 2) C 3 0.10 2.01 0.018 + 57. BD ( 1) C 4- H 14 347. RY ( 2) H 22 0.13 1.17 0.016 + 57. BD ( 1) C 4- H 14 415. RY ( 1) N 29 0.16 1.64 0.021 + 57. BD ( 1) C 4- H 14 420. RY ( 6) N 29 0.11 2.38 0.021 + 58. BD ( 1) C 4- H 22 83. BD*( 1) C 1- C 3 2.27 1.07 0.062 + 58. BD ( 1) C 4- H 22 87. BD*( 1) C 2- C 10 0.28 1.04 0.021 + 58. BD ( 1) C 4- H 22 91. BD*( 1) C 3- C 4 0.15 1.07 0.016 + 58. BD ( 1) C 4- H 22 93. BD*( 1) C 3- H 21 0.10 1.09 0.013 + 58. BD ( 1) C 4- H 22 150. RY ( 2) C 3 0.17 2.01 0.023 + 58. BD ( 1) C 4- H 22 415. RY ( 1) N 29 0.11 1.64 0.017 + 58. BD ( 1) C 4- H 22 416. RY ( 2) N 29 0.11 1.62 0.017 + 58. BD ( 1) C 4- H 22 419. RY ( 5) N 29 0.14 2.16 0.022 + 59. BD ( 1) C 4- N 29 87. BD*( 1) C 2- C 10 0.75 1.20 0.038 + 59. BD ( 1) C 4- N 29 88. BD*( 1) C 2- H 12 0.19 1.26 0.020 + 59. BD ( 1) C 4- N 29 90. BD*( 1) C 2- N 29 0.54 1.19 0.032 + 59. BD ( 1) C 4- N 29 91. BD*( 1) C 3- C 4 0.13 1.23 0.016 + 59. BD ( 1) C 4- N 29 92. BD*( 1) C 3- H 13 0.69 1.24 0.037 + 59. BD ( 1) C 4- N 29 97. BD*( 1) C 5- C 6 0.13 1.21 0.016 + 59. BD ( 1) C 4- N 29 98. BD*( 1) C 5- H 15 0.17 1.24 0.018 + 59. BD ( 1) C 4- N 29 99. BD*( 1) C 5- H 23 0.53 1.25 0.033 + 59. BD ( 1) C 4- N 29 100. BD*( 1) C 5- N 29 0.40 1.16 0.027 + 59. BD ( 1) C 4- N 29 134. RY ( 1) C 2 0.21 1.75 0.024 + 59. BD ( 1) C 4- N 29 135. RY ( 2) C 2 0.92 2.00 0.054 + 59. BD ( 1) C 4- N 29 149. RY ( 1) C 3 0.42 1.98 0.036 + 59. BD ( 1) C 4- N 29 151. RY ( 3) C 3 0.12 1.38 0.016 + 59. BD ( 1) C 4- N 29 179. RY ( 1) C 5 0.61 1.96 0.044 + 59. BD ( 1) C 4- N 29 181. RY ( 3) C 5 0.28 1.80 0.028 + 59. BD ( 1) C 4- N 29 254. RY ( 1) C 10 0.11 1.69 0.017 + 60. BD ( 1) C 5- C 6 90. BD*( 1) C 2- N 29 0.70 1.09 0.035 + 60. BD ( 1) C 5- C 6 96. BD*( 1) C 4- N 29 0.35 1.08 0.025 + 60. BD ( 1) C 5- C 6 98. BD*( 1) C 5- H 15 0.18 1.14 0.018 + 60. BD ( 1) C 5- C 6 99. BD*( 1) C 5- H 23 0.22 1.16 0.020 + 60. BD ( 1) C 5- C 6 100. BD*( 1) C 5- N 29 0.13 1.06 0.015 + 60. BD ( 1) C 5- C 6 101. BD*( 1) C 6- C 7 0.32 1.12 0.024 + 60. BD ( 1) C 5- C 6 103. BD*( 1) C 6- H 24 0.26 1.15 0.022 + 60. BD ( 1) C 5- C 6 104. BD*( 1) C 7- H 17 0.93 1.16 0.042 + 60. BD ( 1) C 5- C 6 106. BD*( 1) C 7- N 28 0.11 1.06 0.014 + 60. BD ( 1) C 5- C 6 209. RY ( 1) C 7 0.78 1.87 0.048 + 60. BD ( 1) C 5- C 6 211. RY ( 3) C 7 0.26 1.71 0.026 + 60. BD ( 1) C 5- C 6 297. RY ( 1) H 15 0.18 1.27 0.019 + 60. BD ( 1) C 5- C 6 304. RY ( 1) H 16 0.22 1.47 0.023 + 60. BD ( 1) C 5- C 6 305. RY ( 2) H 16 0.16 1.32 0.018 + 60. BD ( 1) C 5- C 6 353. RY ( 1) H 23 0.19 1.24 0.019 + 60. BD ( 1) C 5- C 6 361. RY ( 2) H 24 0.14 1.14 0.016 + 60. BD ( 1) C 5- C 6 415. RY ( 1) N 29 0.30 1.70 0.028 + 60. BD ( 1) C 5- C 6 416. RY ( 2) N 29 0.11 1.69 0.017 + 60. BD ( 1) C 5- C 6 417. RY ( 3) N 29 0.40 1.89 0.035 + 61. BD ( 1) C 5- H 15 90. BD*( 1) C 2- N 29 0.41 1.04 0.026 + 61. BD ( 1) C 5- H 15 93. BD*( 1) C 3- H 21 0.21 1.10 0.019 + 61. BD ( 1) C 5- H 15 94. BD*( 1) C 4- H 14 0.45 1.09 0.028 + 61. BD ( 1) C 5- H 15 97. BD*( 1) C 5- C 6 0.10 1.06 0.013 + 61. BD ( 1) C 5- H 15 99. BD*( 1) C 5- H 23 0.13 1.10 0.015 + 61. BD ( 1) C 5- H 15 102. BD*( 1) C 6- H 16 1.76 1.08 0.055 + 61. BD ( 1) C 5- H 15 194. RY ( 1) C 6 0.14 1.73 0.019 + 61. BD ( 1) C 5- H 15 195. RY ( 2) C 6 0.12 1.85 0.019 + 61. BD ( 1) C 5- H 15 196. RY ( 3) C 6 0.21 1.38 0.021 + 61. BD ( 1) C 5- H 15 355. RY ( 3) H 23 0.11 1.25 0.015 + 61. BD ( 1) C 5- H 15 416. RY ( 2) N 29 0.13 1.63 0.018 + 62. BD ( 1) C 5- H 23 88. BD*( 1) C 2- H 12 0.62 1.10 0.033 + 62. BD ( 1) C 5- H 23 96. BD*( 1) C 4- N 29 1.08 1.01 0.042 + 62. BD ( 1) C 5- H 23 97. BD*( 1) C 5- C 6 0.21 1.05 0.019 + 62. BD ( 1) C 5- H 23 98. BD*( 1) C 5- H 15 0.12 1.08 0.014 + 62. BD ( 1) C 5- H 23 101. BD*( 1) C 6- C 7 2.45 1.05 0.064 + 62. BD ( 1) C 5- H 23 102. BD*( 1) C 6- H 16 0.14 1.07 0.015 + 62. BD ( 1) C 5- H 23 103. BD*( 1) C 6- H 24 0.13 1.08 0.015 + 62. BD ( 1) C 5- H 23 195. RY ( 2) C 6 0.24 1.84 0.026 + 62. BD ( 1) C 5- H 23 298. RY ( 2) H 15 0.14 1.35 0.017 + 63. BD ( 1) C 5- N 29 88. BD*( 1) C 2- H 12 0.82 1.26 0.041 + 63. BD ( 1) C 5- N 29 90. BD*( 1) C 2- N 29 0.47 1.18 0.030 + 63. BD ( 1) C 5- N 29 94. BD*( 1) C 4- H 14 0.77 1.24 0.039 + 63. BD ( 1) C 5- N 29 96. BD*( 1) C 4- N 29 0.40 1.17 0.027 + 63. BD ( 1) C 5- N 29 97. BD*( 1) C 5- C 6 0.10 1.21 0.014 + 63. BD ( 1) C 5- N 29 103. BD*( 1) C 6- H 24 0.82 1.24 0.040 + 63. BD ( 1) C 5- N 29 134. RY ( 1) C 2 0.96 1.74 0.052 + 63. BD ( 1) C 5- N 29 136. RY ( 3) C 2 0.29 1.97 0.030 + 63. BD ( 1) C 5- N 29 164. RY ( 1) C 4 0.65 1.92 0.045 + 63. BD ( 1) C 5- N 29 165. RY ( 2) C 4 0.38 2.02 0.035 + 63. BD ( 1) C 5- N 29 166. RY ( 3) C 4 0.13 2.01 0.020 + 63. BD ( 1) C 5- N 29 194. RY ( 1) C 6 0.69 1.87 0.045 + 63. BD ( 1) C 5- N 29 197. RY ( 4) C 6 0.16 1.83 0.022 + 64. BD ( 1) C 6- C 7 86. BD*( 1) C 1- N 28 0.36 1.08 0.025 + 64. BD ( 1) C 6- C 7 97. BD*( 1) C 5- C 6 0.32 1.12 0.024 + 64. BD ( 1) C 6- C 7 99. BD*( 1) C 5- H 23 0.94 1.16 0.042 + 64. BD ( 1) C 6- C 7 100. BD*( 1) C 5- N 29 0.11 1.06 0.014 + 64. BD ( 1) C 6- C 7 103. BD*( 1) C 6- H 24 0.26 1.15 0.022 + 64. BD ( 1) C 6- C 7 104. BD*( 1) C 7- H 17 0.23 1.16 0.021 + 64. BD ( 1) C 6- C 7 105. BD*( 1) C 7- H 25 0.19 1.14 0.018 + 64. BD ( 1) C 6- C 7 106. BD*( 1) C 7- N 28 0.13 1.06 0.015 + 64. BD ( 1) C 6- C 7 110. BD*( 1) C 8- N 28 0.70 1.09 0.035 + 64. BD ( 1) C 6- C 7 179. RY ( 1) C 5 0.78 1.86 0.048 + 64. BD ( 1) C 6- C 7 181. RY ( 3) C 5 0.25 1.70 0.026 + 64. BD ( 1) C 6- C 7 305. RY ( 2) H 16 0.33 1.32 0.027 + 64. BD ( 1) C 6- C 7 311. RY ( 1) H 17 0.22 1.23 0.021 + 64. BD ( 1) C 6- C 7 361. RY ( 2) H 24 0.19 1.14 0.018 + 64. BD ( 1) C 6- C 7 367. RY ( 1) H 25 0.18 1.27 0.019 + 64. BD ( 1) C 6- C 7 400. RY ( 1) N 28 0.29 1.71 0.028 + 64. BD ( 1) C 6- C 7 402. RY ( 3) N 28 0.45 1.88 0.037 + 65. BD ( 1) C 6- H 16 98. BD*( 1) C 5- H 15 2.26 1.07 0.062 + 65. BD ( 1) C 6- H 16 100. BD*( 1) C 5- N 29 0.27 1.00 0.021 + 65. BD ( 1) C 6- H 16 103. BD*( 1) C 6- H 24 0.17 1.08 0.017 + 65. BD ( 1) C 6- H 16 105. BD*( 1) C 7- H 25 2.25 1.07 0.062 + 65. BD ( 1) C 6- H 16 106. BD*( 1) C 7- N 28 0.27 1.00 0.021 + 65. BD ( 1) C 6- H 16 179. RY ( 1) C 5 0.11 1.80 0.017 + 65. BD ( 1) C 6- H 16 182. RY ( 4) C 5 0.21 1.76 0.024 + 65. BD ( 1) C 6- H 16 209. RY ( 1) C 7 0.11 1.80 0.018 + 65. BD ( 1) C 6- H 16 212. RY ( 4) C 7 0.20 1.77 0.024 + 65. BD ( 1) C 6- H 16 360. RY ( 1) H 24 0.22 1.03 0.019 + 66. BD ( 1) C 6- H 24 97. BD*( 1) C 5- C 6 0.16 1.05 0.016 + 66. BD ( 1) C 6- H 24 99. BD*( 1) C 5- H 23 0.11 1.09 0.014 + 66. BD ( 1) C 6- H 24 100. BD*( 1) C 5- N 29 2.80 0.99 0.067 + 66. BD ( 1) C 6- H 24 101. BD*( 1) C 6- C 7 0.16 1.05 0.016 + 66. BD ( 1) C 6- H 24 102. BD*( 1) C 6- H 16 0.17 1.07 0.017 + 66. BD ( 1) C 6- H 24 104. BD*( 1) C 7- H 17 0.11 1.09 0.014 + 66. BD ( 1) C 6- H 24 106. BD*( 1) C 7- N 28 2.84 0.99 0.067 + 66. BD ( 1) C 6- H 24 307. RY ( 4) H 16 0.29 1.50 0.026 + 67. BD ( 1) C 7- H 17 86. BD*( 1) C 1- N 28 1.08 1.01 0.042 + 67. BD ( 1) C 7- H 17 97. BD*( 1) C 5- C 6 2.45 1.05 0.064 + 67. BD ( 1) C 7- H 17 101. BD*( 1) C 6- C 7 0.22 1.05 0.019 + 67. BD ( 1) C 7- H 17 102. BD*( 1) C 6- H 16 0.14 1.07 0.015 + 67. BD ( 1) C 7- H 17 103. BD*( 1) C 6- H 24 0.13 1.08 0.015 + 67. BD ( 1) C 7- H 17 105. BD*( 1) C 7- H 25 0.13 1.08 0.015 + 67. BD ( 1) C 7- H 17 108. BD*( 1) C 8- H 18 0.64 1.10 0.034 + 67. BD ( 1) C 7- H 17 113. BD*( 2) C 9- O 32 0.20 0.74 0.015 + 67. BD ( 1) C 7- H 17 195. RY ( 2) C 6 0.27 1.84 0.028 + 67. BD ( 1) C 7- H 17 368. RY ( 2) H 25 0.14 1.36 0.017 + 68. BD ( 1) C 7- H 25 85. BD*( 1) C 1- H 19 0.44 1.10 0.028 + 68. BD ( 1) C 7- H 25 93. BD*( 1) C 3- H 21 0.20 1.10 0.019 + 68. BD ( 1) C 7- H 25 101. BD*( 1) C 6- C 7 0.10 1.06 0.013 + 68. BD ( 1) C 7- H 25 102. BD*( 1) C 6- H 16 1.76 1.08 0.055 + 68. BD ( 1) C 7- H 25 104. BD*( 1) C 7- H 17 0.14 1.10 0.016 + 68. BD ( 1) C 7- H 25 110. BD*( 1) C 8- N 28 0.41 1.04 0.026 + 68. BD ( 1) C 7- H 25 194. RY ( 1) C 6 0.14 1.73 0.019 + 68. BD ( 1) C 7- H 25 195. RY ( 2) C 6 0.15 1.85 0.021 + 68. BD ( 1) C 7- H 25 196. RY ( 3) C 6 0.16 1.38 0.019 + 68. BD ( 1) C 7- H 25 311. RY ( 1) H 17 0.11 1.17 0.014 + 68. BD ( 1) C 7- H 25 313. RY ( 3) H 17 0.12 1.27 0.016 + 68. BD ( 1) C 7- H 25 401. RY ( 2) N 28 0.11 1.66 0.017 + 69. BD ( 1) C 7- N 28 85. BD*( 1) C 1- H 19 0.78 1.24 0.039 + 69. BD ( 1) C 7- N 28 86. BD*( 1) C 1- N 28 0.41 1.17 0.028 + 69. BD ( 1) C 7- N 28 103. BD*( 1) C 6- H 24 0.81 1.24 0.040 + 69. BD ( 1) C 7- N 28 108. BD*( 1) C 8- H 18 0.85 1.26 0.041 + 69. BD ( 1) C 7- N 28 110. BD*( 1) C 8- N 28 0.48 1.18 0.030 + 69. BD ( 1) C 7- N 28 119. RY ( 1) C 1 0.65 1.92 0.045 + 69. BD ( 1) C 7- N 28 120. RY ( 2) C 1 0.36 2.02 0.034 + 69. BD ( 1) C 7- N 28 121. RY ( 3) C 1 0.14 2.00 0.021 + 69. BD ( 1) C 7- N 28 194. RY ( 1) C 6 0.67 1.87 0.045 + 69. BD ( 1) C 7- N 28 197. RY ( 4) C 6 0.19 1.83 0.024 + 69. BD ( 1) C 7- N 28 224. RY ( 1) C 8 0.96 1.74 0.052 + 69. BD ( 1) C 7- N 28 226. RY ( 3) C 8 0.29 2.00 0.030 + 70. BD ( 1) C 8- C 9 86. BD*( 1) C 1- N 28 1.26 1.05 0.046 + 70. BD ( 1) C 8- C 9 107. BD*( 1) C 8- C 9 0.19 1.07 0.018 + 70. BD ( 1) C 8- C 9 108. BD*( 1) C 8- H 18 0.17 1.13 0.017 + 70. BD ( 1) C 8- C 9 120. RY ( 2) C 1 0.16 1.90 0.022 + 70. BD ( 1) C 8- C 9 209. RY ( 1) C 7 0.12 1.83 0.019 + 70. BD ( 1) C 8- C 9 240. RY ( 2) C 9 0.11 1.74 0.017 + 70. BD ( 1) C 8- C 9 374. RY ( 1) H 26 0.12 1.19 0.015 + 70. BD ( 1) C 8- C 9 400. RY ( 1) N 28 0.42 1.67 0.034 + 70. BD ( 1) C 8- C 9 430. RY ( 1) O 30 1.31 1.43 0.055 + 70. BD ( 1) C 8- C 9 442. RY (13) O 30 0.14 2.14 0.022 + 70. BD ( 1) C 8- C 9 466. RY ( 1) O 32 1.30 1.77 0.061 + 71. BD ( 1) C 8- H 18 83. BD*( 1) C 1- C 3 0.44 1.06 0.027 + 71. BD ( 1) C 8- H 18 106. BD*( 1) C 7- N 28 1.80 0.99 0.053 + 71. BD ( 1) C 8- H 18 107. BD*( 1) C 8- C 9 0.20 1.03 0.018 + 71. BD ( 1) C 8- H 18 112. BD*( 1) C 9- O 32 0.69 1.37 0.039 + 71. BD ( 1) C 8- H 18 113. BD*( 2) C 9- O 32 3.06 0.73 0.060 + 71. BD ( 1) C 8- H 18 244. RY ( 6) C 9 0.43 1.67 0.034 + 71. BD ( 1) C 8- H 18 374. RY ( 1) H 26 0.11 1.15 0.014 + 71. BD ( 1) C 8- H 18 400. RY ( 1) N 28 0.10 1.63 0.016 + 72. BD ( 1) C 8- H 26 101. BD*( 1) C 6- C 7 0.20 1.04 0.018 + 72. BD ( 1) C 8- H 26 108. BD*( 1) C 8- H 18 0.10 1.09 0.013 + 72. BD ( 1) C 8- H 26 111. BD*( 1) C 9- O 30 1.93 1.25 0.062 + 72. BD ( 1) C 8- H 26 112. BD*( 1) C 9- O 32 0.13 1.37 0.017 + 72. BD ( 1) C 8- H 26 113. BD*( 2) C 9- O 32 0.27 0.73 0.018 + 72. BD ( 1) C 8- H 26 239. RY ( 1) C 9 0.17 1.52 0.020 + 72. BD ( 1) C 8- H 26 240. RY ( 2) C 9 0.14 1.70 0.019 + 72. BD ( 1) C 8- H 26 318. RY ( 1) H 18 0.12 1.14 0.015 + 72. BD ( 1) C 8- H 26 400. RY ( 1) N 28 0.11 1.63 0.017 + 73. BD ( 1) C 8- N 28 83. BD*( 1) C 1- C 3 1.38 1.22 0.052 + 73. BD ( 1) C 8- N 28 85. BD*( 1) C 1- H 19 0.10 1.24 0.014 + 73. BD ( 1) C 8- N 28 86. BD*( 1) C 1- N 28 0.55 1.17 0.032 + 73. BD ( 1) C 8- N 28 101. BD*( 1) C 6- C 7 0.47 1.21 0.030 + 73. BD ( 1) C 8- N 28 104. BD*( 1) C 7- H 17 0.30 1.25 0.025 + 73. BD ( 1) C 8- N 28 105. BD*( 1) C 7- H 25 0.27 1.23 0.023 + 73. BD ( 1) C 8- N 28 106. BD*( 1) C 7- N 28 0.47 1.15 0.030 + 73. BD ( 1) C 8- N 28 112. BD*( 1) C 9- O 32 0.80 1.53 0.044 + 73. BD ( 1) C 8- N 28 113. BD*( 2) C 9- O 32 0.49 0.89 0.027 + 73. BD ( 1) C 8- N 28 120. RY ( 2) C 1 1.00 2.02 0.057 + 73. BD ( 1) C 8- N 28 209. RY ( 1) C 7 0.46 1.96 0.038 + 73. BD ( 1) C 8- N 28 210. RY ( 2) C 7 0.28 1.97 0.030 + 73. BD ( 1) C 8- N 28 212. RY ( 4) C 7 0.12 1.93 0.019 + 73. BD ( 1) C 8- N 28 239. RY ( 1) C 9 0.25 1.69 0.026 + 74. BD ( 1) C 9- O 30 109. BD*( 1) C 8- H 26 0.43 1.48 0.032 + 74. BD ( 1) C 9- O 30 112. BD*( 1) C 9- O 32 0.38 1.76 0.033 + 74. BD ( 1) C 9- O 30 224. RY ( 1) C 8 0.28 1.97 0.030 + 74. BD ( 1) C 9- O 30 225. RY ( 2) C 8 0.21 2.21 0.027 + 74. BD ( 1) C 9- O 30 228. RY ( 5) C 8 0.10 2.39 0.020 + 74. BD ( 1) C 9- O 30 239. RY ( 1) C 9 0.13 1.91 0.020 + 74. BD ( 1) C 9- O 30 466. RY ( 1) O 32 0.16 2.12 0.023 + 75. BD ( 1) C 9- O 32 110. BD*( 1) C 8- N 28 0.18 1.42 0.020 + 75. BD ( 1) C 9- O 32 111. BD*( 1) C 9- O 30 0.41 1.65 0.033 + 75. BD ( 1) C 9- O 32 224. RY ( 1) C 8 0.40 1.98 0.035 + 75. BD ( 1) C 9- O 32 227. RY ( 4) C 8 0.24 2.20 0.029 + 75. BD ( 1) C 9- O 32 239. RY ( 1) C 9 0.14 1.92 0.021 + 75. BD ( 1) C 9- O 32 430. RY ( 1) O 30 0.20 1.79 0.024 + 76. BD ( 2) C 9- O 32 108. BD*( 1) C 8- H 18 0.82 0.95 0.035 + 76. BD ( 2) C 9- O 32 110. BD*( 1) C 8- N 28 0.78 0.88 0.033 + 76. BD ( 2) C 9- O 32 113. BD*( 2) C 9- O 32 0.57 0.59 0.023 + 76. BD ( 2) C 9- O 32 431. RY ( 2) O 30 0.66 1.35 0.038 + 77. BD ( 1) C 10- O 31 89. BD*( 1) C 2- H 20 0.43 1.48 0.032 + 77. BD ( 1) C 10- O 31 115. BD*( 1) C 10- O 33 0.38 1.75 0.032 + 77. BD ( 1) C 10- O 31 134. RY ( 1) C 2 0.28 1.97 0.030 + 77. BD ( 1) C 10- O 31 135. RY ( 2) C 2 0.23 2.22 0.028 + 77. BD ( 1) C 10- O 31 254. RY ( 1) C 10 0.12 1.91 0.019 + 77. BD ( 1) C 10- O 31 484. RY ( 1) O 33 0.16 2.11 0.023 + 78. BD ( 1) C 10- O 33 90. BD*( 1) C 2- N 29 0.18 1.42 0.020 + 78. BD ( 1) C 10- O 33 114. BD*( 1) C 10- O 31 0.41 1.65 0.033 + 78. BD ( 1) C 10- O 33 134. RY ( 1) C 2 0.41 1.98 0.036 + 78. BD ( 1) C 10- O 33 137. RY ( 4) C 2 0.24 2.20 0.029 + 78. BD ( 1) C 10- O 33 254. RY ( 1) C 10 0.14 1.92 0.021 + 78. BD ( 1) C 10- O 33 448. RY ( 1) O 31 0.20 1.79 0.024 + 79. BD ( 2) C 10- O 33 88. BD*( 1) C 2- H 12 0.81 0.96 0.035 + 79. BD ( 2) C 10- O 33 90. BD*( 1) C 2- N 29 0.79 0.88 0.033 + 79. BD ( 2) C 10- O 33 116. BD*( 2) C 10- O 33 0.56 0.60 0.023 + 79. BD ( 2) C 10- O 33 449. RY ( 2) O 31 0.71 1.35 0.039 + + from unit 1 to unit 2 + 23. CR ( 1) O 31 384. RY ( 4)Ni 27 0.01 19.92 0.018 + 32. LP ( 1) N 28 82. LV ( 1)Ni 27 9.44 0.56 0.092 + 32. LP ( 1) N 28 381. RY ( 1)Ni 27 0.01 1.50 0.006 + 32. LP ( 1) N 28 382. RY ( 2)Ni 27 0.06 1.41 0.012 + 32. LP ( 1) N 28 383. RY ( 3)Ni 27 0.30 1.48 0.026 + 32. LP ( 1) N 28 386. RY ( 6)Ni 27 0.04 0.97 0.008 + 32. LP ( 1) N 28 387. RY ( 7)Ni 27 0.11 2.50 0.021 + 32. LP ( 1) N 28 389. RY ( 9)Ni 27 0.03 1.04 0.007 + 32. LP ( 1) N 28 390. RY (10)Ni 27 0.01 2.29 0.006 + 33. LP ( 1) N 29 82. LV ( 1)Ni 27 9.11 0.56 0.090 + 33. LP ( 1) N 29 381. RY ( 1)Ni 27 0.14 1.50 0.018 + 33. LP ( 1) N 29 382. RY ( 2)Ni 27 0.04 1.41 0.009 + 33. LP ( 1) N 29 383. RY ( 3)Ni 27 0.21 1.48 0.022 + 33. LP ( 1) N 29 385. RY ( 5)Ni 27 0.02 0.87 0.005 + 33. LP ( 1) N 29 387. RY ( 7)Ni 27 0.05 2.50 0.013 + 33. LP ( 1) N 29 388. RY ( 8)Ni 27 0.06 2.35 0.015 + 33. LP ( 1) N 29 389. RY ( 9)Ni 27 0.06 1.04 0.010 + 33. LP ( 1) N 29 390. RY (10)Ni 27 0.02 2.29 0.008 + 34. LP ( 1) O 30 82. LV ( 1)Ni 27 5.68 0.72 0.081 + 34. LP ( 1) O 30 381. RY ( 1)Ni 27 0.04 1.67 0.011 + 34. LP ( 1) O 30 383. RY ( 3)Ni 27 0.01 1.65 0.005 + 34. LP ( 1) O 30 387. RY ( 7)Ni 27 0.04 2.67 0.012 + 34. LP ( 1) O 30 388. RY ( 8)Ni 27 0.04 2.52 0.013 + 35. LP ( 2) O 30 82. LV ( 1)Ni 27 13.73 0.57 0.112 + 35. LP ( 2) O 30 381. RY ( 1)Ni 27 0.43 1.51 0.032 + 35. LP ( 2) O 30 382. RY ( 2)Ni 27 0.07 1.42 0.012 + 35. LP ( 2) O 30 384. RY ( 4)Ni 27 0.19 1.06 0.018 + 35. LP ( 2) O 30 385. RY ( 5)Ni 27 0.01 0.89 0.004 + 35. LP ( 2) O 30 386. RY ( 6)Ni 27 0.01 0.98 0.004 + 35. LP ( 2) O 30 387. RY ( 7)Ni 27 0.03 2.51 0.011 + 35. LP ( 2) O 30 388. RY ( 8)Ni 27 0.08 2.37 0.017 + 35. LP ( 2) O 30 391. RY (11)Ni 27 0.01 3.49 0.009 + 35. LP ( 2) O 30 392. RY (12)Ni 27 0.01 3.44 0.009 + 36. LP ( 3) O 30 82. LV ( 1)Ni 27 0.31 0.47 0.015 + 36. LP ( 3) O 30 381. RY ( 1)Ni 27 0.05 1.41 0.011 + 36. LP ( 3) O 30 382. RY ( 2)Ni 27 0.04 1.32 0.009 + 36. LP ( 3) O 30 390. RY (10)Ni 27 0.04 2.20 0.011 + 37. LP ( 1) O 31 82. LV ( 1)Ni 27 5.95 0.72 0.083 + 37. LP ( 1) O 31 382. RY ( 2)Ni 27 0.03 1.58 0.008 + 37. LP ( 1) O 31 383. RY ( 3)Ni 27 0.03 1.65 0.008 + 37. LP ( 1) O 31 387. RY ( 7)Ni 27 0.08 2.66 0.018 + 38. LP ( 2) O 31 82. LV ( 1)Ni 27 14.63 0.57 0.116 + 38. LP ( 2) O 31 381. RY ( 1)Ni 27 0.13 1.52 0.018 + 38. LP ( 2) O 31 382. RY ( 2)Ni 27 0.22 1.43 0.023 + 38. LP ( 2) O 31 383. RY ( 3)Ni 27 0.04 1.50 0.009 + 38. LP ( 2) O 31 384. RY ( 4)Ni 27 0.22 1.06 0.019 + 38. LP ( 2) O 31 385. RY ( 5)Ni 27 0.01 0.89 0.004 + 38. LP ( 2) O 31 387. RY ( 7)Ni 27 0.10 2.52 0.020 + 38. LP ( 2) O 31 388. RY ( 8)Ni 27 0.02 2.37 0.009 + 38. LP ( 2) O 31 391. RY (11)Ni 27 0.02 3.49 0.009 + 38. LP ( 2) O 31 392. RY (12)Ni 27 0.02 3.45 0.009 + 39. LP ( 3) O 31 82. LV ( 1)Ni 27 0.66 0.47 0.022 + 39. LP ( 3) O 31 381. RY ( 1)Ni 27 0.02 1.41 0.006 + 39. LP ( 3) O 31 382. RY ( 2)Ni 27 0.11 1.32 0.015 + 39. LP ( 3) O 31 387. RY ( 7)Ni 27 0.01 2.41 0.007 + 39. LP ( 3) O 31 390. RY (10)Ni 27 0.04 2.20 0.011 + 39. LP ( 3) O 31 392. RY (12)Ni 27 0.01 3.34 0.007 + 40. LP ( 1) O 32 82. LV ( 1)Ni 27 0.05 0.72 0.007 + 41. LP ( 2) O 32 82. LV ( 1)Ni 27 0.02 0.43 0.004 + 42. LP ( 1) O 33 82. LV ( 1)Ni 27 0.05 0.72 0.008 + 43. LP ( 2) O 33 82. LV ( 1)Ni 27 0.02 0.43 0.004 + 46. BD ( 1) C 1- C 3 82. LV ( 1)Ni 27 0.07 0.78 0.009 + 47. BD ( 1) C 1- H 11 82. LV ( 1)Ni 27 0.21 0.72 0.015 + 48. BD ( 1) C 1- H 19 82. LV ( 1)Ni 27 0.10 0.72 0.011 + 49. BD ( 1) C 1- N 28 82. LV ( 1)Ni 27 0.39 0.88 0.023 + 50. BD ( 1) C 2- C 10 82. LV ( 1)Ni 27 0.50 0.75 0.025 + 51. BD ( 1) C 2- H 12 82. LV ( 1)Ni 27 0.16 0.71 0.013 + 52. BD ( 1) C 2- H 20 82. LV ( 1)Ni 27 0.30 0.70 0.018 + 53. BD ( 1) C 2- N 29 82. LV ( 1)Ni 27 0.45 0.87 0.025 + 54. BD ( 1) C 3- C 4 82. LV ( 1)Ni 27 0.06 0.78 0.009 + 55. BD ( 1) C 3- H 13 82. LV ( 1)Ni 27 0.05 0.71 0.008 + 56. BD ( 1) C 3- H 21 82. LV ( 1)Ni 27 0.03 0.72 0.006 + 57. BD ( 1) C 4- H 14 82. LV ( 1)Ni 27 0.10 0.72 0.011 + 58. BD ( 1) C 4- H 22 82. LV ( 1)Ni 27 0.20 0.72 0.015 + 59. BD ( 1) C 4- N 29 82. LV ( 1)Ni 27 0.37 0.88 0.023 + 60. BD ( 1) C 5- C 6 82. LV ( 1)Ni 27 0.17 0.78 0.014 + 61. BD ( 1) C 5- H 15 82. LV ( 1)Ni 27 0.20 0.73 0.015 + 62. BD ( 1) C 5- H 23 82. LV ( 1)Ni 27 0.18 0.72 0.014 + 63. BD ( 1) C 5- N 29 82. LV ( 1)Ni 27 0.53 0.87 0.027 + 64. BD ( 1) C 6- C 7 82. LV ( 1)Ni 27 0.17 0.78 0.015 + 64. BD ( 1) C 6- C 7 389. RY ( 9)Ni 27 0.01 1.26 0.005 + 65. BD ( 1) C 6- H 16 82. LV ( 1)Ni 27 2.31 0.71 0.051 + 65. BD ( 1) C 6- H 16 381. RY ( 1)Ni 27 0.02 1.66 0.007 + 65. BD ( 1) C 6- H 16 382. RY ( 2)Ni 27 0.04 1.57 0.010 + 65. BD ( 1) C 6- H 16 383. RY ( 3)Ni 27 0.02 1.64 0.006 + 65. BD ( 1) C 6- H 16 388. RY ( 8)Ni 27 0.06 2.51 0.016 + 66. BD ( 1) C 6- H 24 82. LV ( 1)Ni 27 0.02 0.71 0.005 + 67. BD ( 1) C 7- H 17 82. LV ( 1)Ni 27 0.19 0.72 0.015 + 68. BD ( 1) C 7- H 25 82. LV ( 1)Ni 27 0.21 0.73 0.015 + 69. BD ( 1) C 7- N 28 82. LV ( 1)Ni 27 0.56 0.87 0.028 + 70. BD ( 1) C 8- C 9 82. LV ( 1)Ni 27 0.49 0.75 0.024 + 71. BD ( 1) C 8- H 18 82. LV ( 1)Ni 27 0.17 0.71 0.014 + 72. BD ( 1) C 8- H 26 82. LV ( 1)Ni 27 0.30 0.71 0.018 + 73. BD ( 1) C 8- N 28 82. LV ( 1)Ni 27 0.49 0.87 0.026 + 73. BD ( 1) C 8- N 28 383. RY ( 3)Ni 27 0.01 1.80 0.006 + 74. BD ( 1) C 9- O 30 82. LV ( 1)Ni 27 1.11 1.09 0.044 + 74. BD ( 1) C 9- O 30 383. RY ( 3)Ni 27 0.01 2.02 0.006 + 75. BD ( 1) C 9- O 32 82. LV ( 1)Ni 27 0.39 1.11 0.026 + 76. BD ( 2) C 9- O 32 82. LV ( 1)Ni 27 0.02 0.57 0.004 + 77. BD ( 1) C 10- O 31 82. LV ( 1)Ni 27 1.10 1.09 0.044 + 77. BD ( 1) C 10- O 31 383. RY ( 3)Ni 27 0.01 2.02 0.006 + 78. BD ( 1) C 10- O 33 82. LV ( 1)Ni 27 0.42 1.10 0.027 + 79. BD ( 2) C 10- O 33 82. LV ( 1)Ni 27 0.03 0.57 0.005 + + from unit 1 to unit 3 + 32. LP ( 1) N 28 118. BD*( 1) O 34- H 36 0.02 0.99 0.006 + 33. LP ( 1) N 29 117. BD*( 1) O 34- H 35 0.02 0.99 0.006 + 34. LP ( 1) O 30 118. BD*( 1) O 34- H 36 0.04 1.16 0.008 + 35. LP ( 2) O 30 502. RY ( 1) O 34 0.02 1.54 0.008 + 35. LP ( 2) O 30 530. RY ( 4) H 36 0.02 1.52 0.006 + 36. LP ( 3) O 30 117. BD*( 1) O 34- H 35 0.04 0.90 0.007 + 36. LP ( 3) O 30 118. BD*( 1) O 34- H 36 0.54 0.90 0.028 + 36. LP ( 3) O 30 502. RY ( 1) O 34 0.02 1.43 0.007 + 36. LP ( 3) O 30 504. RY ( 3) O 34 0.01 1.63 0.006 + 36. LP ( 3) O 30 527. RY ( 1) H 36 0.03 1.71 0.009 + 36. LP ( 3) O 30 530. RY ( 4) H 36 0.02 1.42 0.006 + 37. LP ( 1) O 31 117. BD*( 1) O 34- H 35 0.03 1.16 0.007 + 38. LP ( 2) O 31 503. RY ( 2) O 34 0.01 1.47 0.005 + 38. LP ( 2) O 31 523. RY ( 4) H 35 0.01 1.26 0.005 + 39. LP ( 3) O 31 117. BD*( 1) O 34- H 35 0.35 0.90 0.023 + 39. LP ( 3) O 31 118. BD*( 1) O 34- H 36 0.03 0.90 0.007 + 39. LP ( 3) O 31 502. RY ( 1) O 34 0.01 1.44 0.005 + 39. LP ( 3) O 31 520. RY ( 1) H 35 0.03 1.78 0.009 + + from unit 2 to unit 1 + 12. CR ( 2)Ni 27 304. RY ( 1) H 16 0.02 61.34 0.039 + 12. CR ( 2)Ni 27 400. RY ( 1) N 28 0.01 61.57 0.033 + 12. CR ( 2)Ni 27 415. RY ( 1) N 29 0.01 61.57 0.035 + 12. CR ( 2)Ni 27 432. RY ( 3) O 30 0.02 61.61 0.045 + 12. CR ( 2)Ni 27 450. RY ( 3) O 31 0.02 61.63 0.044 + 13. CR ( 3)Ni 27 304. RY ( 1) H 16 0.01 15.88 0.019 + 13. CR ( 3)Ni 27 400. RY ( 1) N 28 0.01 16.12 0.018 + 13. CR ( 3)Ni 27 415. RY ( 1) N 29 0.01 16.12 0.019 + 13. CR ( 3)Ni 27 432. RY ( 3) O 30 0.02 16.16 0.024 + 13. CR ( 3)Ni 27 450. RY ( 3) O 31 0.02 16.17 0.023 + 27. LP ( 1)Ni 27 86. BD*( 1) C 1- N 28 0.03 0.92 0.007 + 27. LP ( 1)Ni 27 95. BD*( 1) C 4- H 22 0.02 0.98 0.006 + 27. LP ( 1)Ni 27 96. BD*( 1) C 4- N 29 0.10 0.92 0.012 + 27. LP ( 1)Ni 27 98. BD*( 1) C 5- H 15 0.01 0.98 0.004 + 27. LP ( 1)Ni 27 101. BD*( 1) C 6- C 7 0.01 0.96 0.004 + 27. LP ( 1)Ni 27 102. BD*( 1) C 6- H 16 0.04 0.98 0.008 + 27. LP ( 1)Ni 27 105. BD*( 1) C 7- H 25 0.02 0.98 0.005 + 27. LP ( 1)Ni 27 107. BD*( 1) C 8- C 9 0.03 0.94 0.006 + 27. LP ( 1)Ni 27 111. BD*( 1) C 9- O 30 0.02 1.16 0.006 + 27. LP ( 1)Ni 27 114. BD*( 1) C 10- O 31 0.09 1.16 0.013 + 27. LP ( 1)Ni 27 115. BD*( 1) C 10- O 33 0.01 1.28 0.005 + 27. LP ( 1)Ni 27 135. RY ( 2) C 2 0.01 1.75 0.006 + 27. LP ( 1)Ni 27 181. RY ( 3) C 5 0.02 1.55 0.007 + 27. LP ( 1)Ni 27 187. RY ( 9) C 5 0.01 2.30 0.006 + 27. LP ( 1)Ni 27 211. RY ( 3) C 7 0.02 1.55 0.007 + 27. LP ( 1)Ni 27 254. RY ( 1) C 10 0.04 1.43 0.009 + 27. LP ( 1)Ni 27 259. RY ( 6) C 10 0.01 1.56 0.005 + 27. LP ( 1)Ni 27 260. RY ( 7) C 10 0.01 1.60 0.006 + 27. LP ( 1)Ni 27 400. RY ( 1) N 28 0.03 1.55 0.008 + 27. LP ( 1)Ni 27 414. RY (15) N 28 0.01 2.78 0.007 + 27. LP ( 1)Ni 27 415. RY ( 1) N 29 0.06 1.55 0.012 + 27. LP ( 1)Ni 27 420. RY ( 6) N 29 0.02 2.28 0.007 + 27. LP ( 1)Ni 27 421. RY ( 7) N 29 0.01 2.66 0.007 + 27. LP ( 1)Ni 27 423. RY ( 9) N 29 0.02 2.66 0.010 + 27. LP ( 1)Ni 27 426. RY (12) N 29 0.02 2.42 0.008 + 27. LP ( 1)Ni 27 429. RY (15) N 29 0.02 2.79 0.010 + 27. LP ( 1)Ni 27 430. RY ( 1) O 30 0.08 1.30 0.013 + 27. LP ( 1)Ni 27 431. RY ( 2) O 30 0.02 1.41 0.007 + 27. LP ( 1)Ni 27 432. RY ( 3) O 30 0.21 1.59 0.023 + 27. LP ( 1)Ni 27 433. RY ( 4) O 30 0.04 1.50 0.009 + 27. LP ( 1)Ni 27 434. RY ( 5) O 30 0.03 1.72 0.009 + 27. LP ( 1)Ni 27 435. RY ( 6) O 30 0.02 1.82 0.008 + 27. LP ( 1)Ni 27 448. RY ( 1) O 31 0.01 1.30 0.005 + 27. LP ( 1)Ni 27 449. RY ( 2) O 31 0.01 1.41 0.006 + 27. LP ( 1)Ni 27 450. RY ( 3) O 31 0.06 1.60 0.012 + 27. LP ( 1)Ni 27 451. RY ( 4) O 31 0.04 1.50 0.010 + 27. LP ( 1)Ni 27 452. RY ( 5) O 31 0.02 1.73 0.007 + 28. LP ( 2)Ni 27 84. BD*( 1) C 1- H 11 0.04 0.96 0.008 + 28. LP ( 2)Ni 27 86. BD*( 1) C 1- N 28 0.09 0.91 0.011 + 28. LP ( 2)Ni 27 87. BD*( 1) C 2- C 10 0.02 0.93 0.006 + 28. LP ( 2)Ni 27 89. BD*( 1) C 2- H 20 0.03 1.00 0.006 + 28. LP ( 2)Ni 27 90. BD*( 1) C 2- N 29 0.02 0.92 0.006 + 28. LP ( 2)Ni 27 95. BD*( 1) C 4- H 22 0.02 0.96 0.005 + 28. LP ( 2)Ni 27 102. BD*( 1) C 6- H 16 0.10 0.97 0.012 + 28. LP ( 2)Ni 27 103. BD*( 1) C 6- H 24 0.01 0.98 0.004 + 28. LP ( 2)Ni 27 106. BD*( 1) C 7- N 28 0.01 0.89 0.004 + 28. LP ( 2)Ni 27 109. BD*( 1) C 8- H 26 0.01 1.00 0.004 + 28. LP ( 2)Ni 27 110. BD*( 1) C 8- N 28 0.03 0.92 0.007 + 28. LP ( 2)Ni 27 111. BD*( 1) C 9- O 30 0.06 1.15 0.010 + 28. LP ( 2)Ni 27 114. BD*( 1) C 10- O 31 0.02 1.15 0.005 + 28. LP ( 2)Ni 27 116. BD*( 2) C 10- O 33 0.01 0.64 0.004 + 28. LP ( 2)Ni 27 119. RY ( 1) C 1 0.04 1.66 0.010 + 28. LP ( 2)Ni 27 134. RY ( 1) C 2 0.03 1.48 0.009 + 28. LP ( 2)Ni 27 135. RY ( 2) C 2 0.01 1.73 0.005 + 28. LP ( 2)Ni 27 137. RY ( 4) C 2 0.01 1.71 0.005 + 28. LP ( 2)Ni 27 164. RY ( 1) C 4 0.02 1.66 0.007 + 28. LP ( 2)Ni 27 211. RY ( 3) C 7 0.01 1.54 0.006 + 28. LP ( 2)Ni 27 225. RY ( 2) C 8 0.01 1.73 0.006 + 28. LP ( 2)Ni 27 239. RY ( 1) C 9 0.04 1.42 0.010 + 28. LP ( 2)Ni 27 400. RY ( 1) N 28 0.02 1.54 0.006 + 28. LP ( 2)Ni 27 401. RY ( 2) N 28 0.01 1.55 0.005 + 28. LP ( 2)Ni 27 408. RY ( 9) N 28 0.03 2.59 0.011 + 28. LP ( 2)Ni 27 412. RY (13) N 28 0.01 2.42 0.007 + 28. LP ( 2)Ni 27 424. RY (10) N 29 0.01 3.04 0.008 + 28. LP ( 2)Ni 27 430. RY ( 1) O 30 0.04 1.29 0.009 + 28. LP ( 2)Ni 27 432. RY ( 3) O 30 0.06 1.58 0.013 + 28. LP ( 2)Ni 27 448. RY ( 1) O 31 0.05 1.29 0.010 + 28. LP ( 2)Ni 27 449. RY ( 2) O 31 0.04 1.39 0.010 + 28. LP ( 2)Ni 27 450. RY ( 3) O 31 0.11 1.59 0.017 + 28. LP ( 2)Ni 27 452. RY ( 5) O 31 0.01 1.72 0.006 + 28. LP ( 2)Ni 27 453. RY ( 6) O 31 0.02 1.72 0.007 + 28. LP ( 2)Ni 27 459. RY (12) O 31 0.01 1.75 0.005 + 29. LP ( 3)Ni 27 98. BD*( 1) C 5- H 15 0.02 0.98 0.005 + 29. LP ( 3)Ni 27 100. BD*( 1) C 5- N 29 0.02 0.90 0.006 + 29. LP ( 3)Ni 27 105. BD*( 1) C 7- H 25 0.02 0.98 0.005 + 29. LP ( 3)Ni 27 106. BD*( 1) C 7- N 28 0.03 0.90 0.006 + 29. LP ( 3)Ni 27 109. BD*( 1) C 8- H 26 0.04 1.01 0.008 + 29. LP ( 3)Ni 27 111. BD*( 1) C 9- O 30 0.09 1.16 0.013 + 29. LP ( 3)Ni 27 114. BD*( 1) C 10- O 31 0.02 1.16 0.005 + 29. LP ( 3)Ni 27 134. RY ( 1) C 2 0.02 1.49 0.006 + 29. LP ( 3)Ni 27 164. RY ( 1) C 4 0.02 1.67 0.008 + 29. LP ( 3)Ni 27 224. RY ( 1) C 8 0.06 1.49 0.012 + 29. LP ( 3)Ni 27 225. RY ( 2) C 8 0.01 1.74 0.006 + 29. LP ( 3)Ni 27 227. RY ( 4) C 8 0.02 1.71 0.007 + 29. LP ( 3)Ni 27 239. RY ( 1) C 9 0.02 1.43 0.007 + 29. LP ( 3)Ni 27 263. RY (10) C 10 0.01 1.63 0.006 + 29. LP ( 3)Ni 27 305. RY ( 2) H 16 0.01 1.17 0.004 + 29. LP ( 3)Ni 27 405. RY ( 6) N 28 0.03 2.22 0.010 + 29. LP ( 3)Ni 27 414. RY (15) N 28 0.01 2.78 0.007 + 29. LP ( 3)Ni 27 416. RY ( 2) N 29 0.02 1.53 0.006 + 29. LP ( 3)Ni 27 419. RY ( 5) N 29 0.01 2.06 0.006 + 29. LP ( 3)Ni 27 420. RY ( 6) N 29 0.02 2.28 0.008 + 29. LP ( 3)Ni 27 429. RY (15) N 29 0.01 2.79 0.007 + 29. LP ( 3)Ni 27 430. RY ( 1) O 30 0.10 1.30 0.014 + 29. LP ( 3)Ni 27 432. RY ( 3) O 30 0.19 1.59 0.022 + 29. LP ( 3)Ni 27 433. RY ( 4) O 30 0.05 1.50 0.011 + 29. LP ( 3)Ni 27 434. RY ( 5) O 30 0.03 1.72 0.009 + 29. LP ( 3)Ni 27 436. RY ( 7) O 30 0.02 1.94 0.008 + 29. LP ( 3)Ni 27 448. RY ( 1) O 31 0.14 1.30 0.017 + 29. LP ( 3)Ni 27 450. RY ( 3) O 31 0.32 1.60 0.029 + 29. LP ( 3)Ni 27 451. RY ( 4) O 31 0.03 1.50 0.008 + 29. LP ( 3)Ni 27 452. RY ( 5) O 31 0.03 1.73 0.010 + 29. LP ( 3)Ni 27 455. RY ( 8) O 31 0.01 2.08 0.007 + 29. LP ( 3)Ni 27 457. RY (10) O 31 0.01 1.94 0.007 + 30. LP ( 4)Ni 27 89. BD*( 1) C 2- H 20 0.01 1.01 0.004 + 30. LP ( 4)Ni 27 96. BD*( 1) C 4- N 29 0.01 0.92 0.004 + 30. LP ( 4)Ni 27 102. BD*( 1) C 6- H 16 0.53 0.98 0.029 + 30. LP ( 4)Ni 27 103. BD*( 1) C 6- H 24 0.09 0.99 0.012 + 30. LP ( 4)Ni 27 111. BD*( 1) C 9- O 30 0.01 1.17 0.005 + 30. LP ( 4)Ni 27 114. BD*( 1) C 10- O 31 0.05 1.17 0.010 + 30. LP ( 4)Ni 27 115. BD*( 1) C 10- O 33 0.01 1.28 0.005 + 30. LP ( 4)Ni 27 121. RY ( 3) C 1 0.01 1.76 0.005 + 30. LP ( 4)Ni 27 254. RY ( 1) C 10 0.02 1.44 0.006 + 30. LP ( 4)Ni 27 304. RY ( 1) H 16 0.02 1.31 0.007 + 30. LP ( 4)Ni 27 308. RY ( 5) H 16 0.05 2.75 0.015 + 30. LP ( 4)Ni 27 400. RY ( 1) N 28 0.08 1.55 0.014 + 30. LP ( 4)Ni 27 401. RY ( 2) N 28 0.01 1.56 0.006 + 30. LP ( 4)Ni 27 402. RY ( 3) N 28 0.01 1.72 0.006 + 30. LP ( 4)Ni 27 404. RY ( 5) N 28 0.02 2.10 0.008 + 30. LP ( 4)Ni 27 414. RY (15) N 28 0.01 2.78 0.008 + 30. LP ( 4)Ni 27 415. RY ( 1) N 29 0.06 1.55 0.012 + 30. LP ( 4)Ni 27 417. RY ( 3) N 29 0.02 1.73 0.007 + 30. LP ( 4)Ni 27 430. RY ( 1) O 30 0.01 1.31 0.005 + 30. LP ( 4)Ni 27 433. RY ( 4) O 30 0.03 1.50 0.008 + 30. LP ( 4)Ni 27 437. RY ( 8) O 30 0.01 1.65 0.005 + 30. LP ( 4)Ni 27 448. RY ( 1) O 31 0.07 1.31 0.012 + 30. LP ( 4)Ni 27 449. RY ( 2) O 31 0.01 1.41 0.005 + 30. LP ( 4)Ni 27 450. RY ( 3) O 31 0.06 1.60 0.012 + 30. LP ( 4)Ni 27 451. RY ( 4) O 31 0.08 1.50 0.013 + 30. LP ( 4)Ni 27 452. RY ( 5) O 31 0.01 1.73 0.006 + 31. LP ( 5)Ni 27 84. BD*( 1) C 1- H 11 0.02 0.97 0.005 + 31. LP ( 5)Ni 27 89. BD*( 1) C 2- H 20 0.02 1.01 0.005 + 31. LP ( 5)Ni 27 90. BD*( 1) C 2- N 29 0.01 0.93 0.004 + 31. LP ( 5)Ni 27 95. BD*( 1) C 4- H 22 0.02 0.97 0.005 + 31. LP ( 5)Ni 27 97. BD*( 1) C 5- C 6 0.01 0.95 0.004 + 31. LP ( 5)Ni 27 98. BD*( 1) C 5- H 15 0.03 0.98 0.007 + 31. LP ( 5)Ni 27 100. BD*( 1) C 5- N 29 0.06 0.90 0.009 + 31. LP ( 5)Ni 27 101. BD*( 1) C 6- C 7 0.01 0.95 0.005 + 31. LP ( 5)Ni 27 102. BD*( 1) C 6- H 16 0.01 0.97 0.005 + 31. LP ( 5)Ni 27 103. BD*( 1) C 6- H 24 0.26 0.98 0.020 + 31. LP ( 5)Ni 27 105. BD*( 1) C 7- H 25 0.02 0.98 0.006 + 31. LP ( 5)Ni 27 106. BD*( 1) C 7- N 28 0.05 0.90 0.008 + 31. LP ( 5)Ni 27 109. BD*( 1) C 8- H 26 0.01 1.01 0.004 + 31. LP ( 5)Ni 27 110. BD*( 1) C 8- N 28 0.01 0.93 0.004 + 31. LP ( 5)Ni 27 113. BD*( 2) C 9- O 32 0.01 0.64 0.003 + 31. LP ( 5)Ni 27 119. RY ( 1) C 1 0.02 1.67 0.007 + 31. LP ( 5)Ni 27 134. RY ( 1) C 2 0.02 1.49 0.006 + 31. LP ( 5)Ni 27 164. RY ( 1) C 4 0.02 1.66 0.007 + 31. LP ( 5)Ni 27 181. RY ( 3) C 5 0.02 1.54 0.007 + 31. LP ( 5)Ni 27 194. RY ( 1) C 6 0.06 1.62 0.013 + 31. LP ( 5)Ni 27 204. RY (11) C 6 0.02 2.44 0.008 + 31. LP ( 5)Ni 27 211. RY ( 3) C 7 0.02 1.55 0.006 + 31. LP ( 5)Ni 27 224. RY ( 1) C 8 0.01 1.49 0.005 + 31. LP ( 5)Ni 27 405. RY ( 6) N 28 0.01 2.22 0.007 + 31. LP ( 5)Ni 27 416. RY ( 2) N 29 0.01 1.52 0.006 + 31. LP ( 5)Ni 27 420. RY ( 6) N 29 0.02 2.28 0.008 + 31. LP ( 5)Ni 27 424. RY (10) N 29 0.01 3.04 0.007 + 31. LP ( 5)Ni 27 430. RY ( 1) O 30 0.05 1.30 0.010 + 31. LP ( 5)Ni 27 432. RY ( 3) O 30 0.16 1.58 0.020 + 31. LP ( 5)Ni 27 433. RY ( 4) O 30 0.01 1.49 0.005 + 31. LP ( 5)Ni 27 434. RY ( 5) O 30 0.04 1.72 0.010 + 31. LP ( 5)Ni 27 448. RY ( 1) O 31 0.02 1.30 0.006 + 31. LP ( 5)Ni 27 450. RY ( 3) O 31 0.08 1.60 0.014 + 31. LP ( 5)Ni 27 452. RY ( 5) O 31 0.02 1.73 0.008 + + within unit 2 + None above threshold + + from unit 2 to unit 3 + 12. CR ( 2)Ni 27 504. RY ( 3) O 34 0.02 61.81 0.045 + 13. CR ( 3)Ni 27 504. RY ( 3) O 34 0.02 16.36 0.022 + 18. CR ( 8)Ni 27 504. RY ( 3) O 34 0.01 30.79 0.022 + 19. CR ( 9)Ni 27 504. RY ( 3) O 34 0.01 6.12 0.010 + 27. LP ( 1)Ni 27 502. RY ( 1) O 34 0.05 1.59 0.011 + 28. LP ( 2)Ni 27 117. BD*( 1) O 34- H 35 0.01 1.05 0.004 + 28. LP ( 2)Ni 27 502. RY ( 1) O 34 0.01 1.58 0.005 + 29. LP ( 3)Ni 27 117. BD*( 1) O 34- H 35 0.02 1.06 0.005 + 29. LP ( 3)Ni 27 118. BD*( 1) O 34- H 36 0.01 1.06 0.004 + 29. LP ( 3)Ni 27 502. RY ( 1) O 34 0.03 1.59 0.009 + 29. LP ( 3)Ni 27 503. RY ( 2) O 34 0.02 1.51 0.007 + 30. LP ( 4)Ni 27 117. BD*( 1) O 34- H 35 0.01 1.06 0.004 + 30. LP ( 4)Ni 27 118. BD*( 1) O 34- H 36 0.01 1.06 0.005 + 30. LP ( 4)Ni 27 502. RY ( 1) O 34 0.02 1.59 0.007 + 30. LP ( 4)Ni 27 503. RY ( 2) O 34 0.05 1.52 0.011 + 30. LP ( 4)Ni 27 504. RY ( 3) O 34 0.05 1.79 0.012 + 31. LP ( 5)Ni 27 502. RY ( 1) O 34 0.02 1.59 0.006 + 31. LP ( 5)Ni 27 503. RY ( 2) O 34 0.07 1.51 0.013 + 31. LP ( 5)Ni 27 504. RY ( 3) O 34 0.05 1.78 0.012 + + from unit 3 to unit 1 + 44. LP ( 1) O 34 85. BD*( 1) C 1- H 19 0.01 1.08 0.004 + 44. LP ( 1) O 34 111. BD*( 1) C 9- O 30 0.04 1.26 0.009 + 44. LP ( 1) O 34 114. BD*( 1) C 10- O 31 0.04 1.26 0.009 + 45. LP ( 2) O 34 102. BD*( 1) C 6- H 16 0.06 1.06 0.010 + 45. LP ( 2) O 34 103. BD*( 1) C 6- H 24 0.03 1.07 0.007 + 45. LP ( 2) O 34 194. RY ( 1) C 6 0.02 1.71 0.008 + 45. LP ( 2) O 34 304. RY ( 1) H 16 0.02 1.39 0.006 + 45. LP ( 2) O 34 402. RY ( 3) N 28 0.01 1.80 0.006 + 45. LP ( 2) O 34 430. RY ( 1) O 30 0.02 1.39 0.007 + 45. LP ( 2) O 34 434. RY ( 5) O 30 0.01 1.81 0.006 + 45. LP ( 2) O 34 448. RY ( 1) O 31 0.02 1.39 0.007 + 45. LP ( 2) O 34 452. RY ( 5) O 31 0.02 1.81 0.007 + 80. BD ( 1) O 34- H 35 228. RY ( 5) C 8 0.02 2.26 0.008 + 80. BD ( 1) O 34- H 35 304. RY ( 1) H 16 0.01 1.66 0.006 + 80. BD ( 1) O 34- H 35 318. RY ( 1) H 18 0.03 1.41 0.009 + 80. BD ( 1) O 34- H 35 319. RY ( 2) H 18 0.02 1.59 0.006 + 80. BD ( 1) O 34- H 35 327. RY ( 3) H 19 0.02 1.57 0.006 + 80. BD ( 1) O 34- H 35 400. RY ( 1) N 28 0.02 1.89 0.007 + 80. BD ( 1) O 34- H 35 403. RY ( 4) N 28 0.02 2.39 0.009 + 80. BD ( 1) O 34- H 35 404. RY ( 5) N 28 0.01 2.44 0.006 + 80. BD ( 1) O 34- H 35 415. RY ( 1) N 29 0.01 1.89 0.007 + 80. BD ( 1) O 34- H 35 432. RY ( 3) O 30 0.03 1.93 0.009 + 80. BD ( 1) O 34- H 35 449. RY ( 2) O 31 0.14 1.75 0.020 + 80. BD ( 1) O 34- H 35 453. RY ( 6) O 31 0.03 2.07 0.009 + 81. BD ( 1) O 34- H 36 112. BD*( 1) C 9- O 32 0.01 1.63 0.006 + 81. BD ( 1) O 34- H 36 290. RY ( 1) H 14 0.01 1.51 0.005 + 81. BD ( 1) O 34- H 36 292. RY ( 3) H 14 0.01 1.56 0.006 + 81. BD ( 1) O 34- H 36 304. RY ( 1) H 16 0.01 1.66 0.005 + 81. BD ( 1) O 34- H 36 400. RY ( 1) N 28 0.01 1.89 0.006 + 81. BD ( 1) O 34- H 36 415. RY ( 1) N 29 0.01 1.89 0.006 + 81. BD ( 1) O 34- H 36 418. RY ( 4) N 29 0.01 2.36 0.006 + 81. BD ( 1) O 34- H 36 431. RY ( 2) O 30 0.19 1.75 0.023 + 81. BD ( 1) O 34- H 36 435. RY ( 6) O 30 0.04 2.17 0.012 + 81. BD ( 1) O 34- H 36 450. RY ( 3) O 31 0.02 1.94 0.007 + + from unit 3 to unit 2 + 44. LP ( 1) O 34 82. LV ( 1)Ni 27 0.27 0.71 0.018 + 45. LP ( 2) O 34 82. LV ( 1)Ni 27 8.50 0.71 0.098 + 45. LP ( 2) O 34 381. RY ( 1)Ni 27 0.04 1.65 0.010 + 45. LP ( 2) O 34 382. RY ( 2)Ni 27 0.14 1.56 0.019 + 45. LP ( 2) O 34 383. RY ( 3)Ni 27 0.05 1.63 0.012 + 45. LP ( 2) O 34 384. RY ( 4)Ni 27 0.05 1.20 0.009 + 45. LP ( 2) O 34 386. RY ( 6)Ni 27 0.05 1.12 0.009 + 45. LP ( 2) O 34 388. RY ( 8)Ni 27 0.04 2.50 0.013 + 80. BD ( 1) O 34- H 35 82. LV ( 1)Ni 27 0.97 0.97 0.039 + 80. BD ( 1) O 34- H 35 381. RY ( 1)Ni 27 0.02 1.91 0.008 + 80. BD ( 1) O 34- H 35 383. RY ( 3)Ni 27 0.02 1.89 0.008 + 80. BD ( 1) O 34- H 35 385. RY ( 5)Ni 27 0.02 1.28 0.007 + 80. BD ( 1) O 34- H 35 389. RY ( 9)Ni 27 0.01 1.45 0.005 + 81. BD ( 1) O 34- H 36 82. LV ( 1)Ni 27 1.07 0.97 0.041 + 81. BD ( 1) O 34- H 36 382. RY ( 2)Ni 27 0.03 1.82 0.009 + 81. BD ( 1) O 34- H 36 383. RY ( 3)Ni 27 0.01 1.89 0.006 + 81. BD ( 1) O 34- H 36 385. RY ( 5)Ni 27 0.03 1.28 0.008 + 81. BD ( 1) O 34- H 36 389. RY ( 9)Ni 27 0.01 1.45 0.005 + + within unit 3 + 44. LP ( 1) O 34 520. RY ( 1) H 35 0.39 2.02 0.035 + 44. LP ( 1) O 34 522. RY ( 3) H 35 0.15 2.40 0.024 + 44. LP ( 1) O 34 527. RY ( 1) H 36 0.36 1.96 0.033 + 44. LP ( 1) O 34 529. RY ( 3) H 36 0.18 2.39 0.026 + 45. LP ( 2) O 34 521. RY ( 2) H 35 0.35 2.03 0.034 + 45. LP ( 2) O 34 528. RY ( 2) H 36 0.31 1.97 0.031 + 45. LP ( 2) O 34 530. RY ( 4) H 36 0.17 1.66 0.021 + 80. BD ( 1) O 34- H 35 529. RY ( 3) H 36 0.21 2.64 0.030 + 81. BD ( 1) O 34- H 36 522. RY ( 3) H 35 0.18 2.65 0.028 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H16N2O4) + ------ Lewis -------------------------------------- + 1. CR ( 1) C 1 0.99997 -10.42826 + 2. CR ( 1) C 2 0.99998 -10.40296 + 3. CR ( 1) C 3 0.99997 -10.40209 + 4. CR ( 1) C 4 0.99997 -10.42840 + 5. CR ( 1) C 5 0.99997 -10.42846 + 6. CR ( 1) C 6 0.99997 -10.40716 + 7. CR ( 1) C 7 0.99997 -10.42797 + 8. CR ( 1) C 8 0.99998 -10.40347 + 9. CR ( 1) C 9 0.99998 -10.46312 + 10. CR ( 1) C 10 0.99998 -10.46280 + 20. CR ( 1) N 28 0.99998 -14.58665 413(g) + 21. CR ( 1) N 29 0.99998 -14.58591 428(g) + 22. CR ( 1) O 30 0.99998 -19.32966 436(g),381(r),384(r) + 23. CR ( 1) O 31 0.99998 -19.32944 455(g),384(r),382(r) + 24. CR ( 1) O 32 0.99998 -19.29680 468(g) + 25. CR ( 1) O 33 0.99998 -19.29649 486(g) + 32. LP ( 1) N 28 0.94673 -0.45380 82(r),84(v),109(v),105(v) + 101(v),107(v),85(v),210(v) + 226(v),103(r),104(v),121(v) + 383(r),108(v),83(v),120(v) + 112(r),119(v),215(v),113(r) + 90(r),387(r),126(v),400(g) + 124(v),225(v),194(r),234(v) + 382(r),220(v),229(v),230(v) + 386(r),389(r),118(r),381(r) + 390(r),388(r),395(r),514(r) + 33. LP ( 1) N 29 0.94706 -0.45213 82(r),95(v),89(v),98(v) + 97(v),87(v),94(v),180(v) + 136(v),103(r),99(v),166(v) + 91(v),383(r),115(r),165(v) + 88(v),381(r),116(r),184(v) + 164(v),171(v),110(r),415(g) + 169(v),135(v),194(r),190(v) + 139(v),389(r),144(v),388(r) + 387(r),382(r),117(r),385(r) + 390(r),514(r),118(r),395(r) + 34. LP ( 1) O 30 0.97863 -0.61972 82(r),107(v),239(v),240(v) + 243(v),112(v),109(r),246(v) + 110(r),437(g),381(r),388(r) + 118(r),387(r),383(r),386(r) + 117(r) + 35. LP ( 2) O 30 0.94540 -0.46617 82(r),112(v),107(v),239(v) + 242(v),109(r),381(r),243(v) + 111(g),113(v),384(r),240(v) + 400(r),415(r),439(g),86(r) + 470(r),388(r),234(r),382(r) + 225(r),432(g),472(r),433(g) + 474(r),387(r),502(r),530(r) + 391(r),392(r),385(r),386(r) + 505(r),532(r),512(r),504(r) + 36. LP ( 3) O 30 0.86250 -0.36241 113(v),241(v),118(r),82(r) + 102(r),112(v),249(v),437(g) + 247(v),251(v),445(g),381(r) + 382(r),117(r),390(r),527(r) + 502(r),530(r),504(r),392(r) + 387(r),391(r) + 37. LP ( 1) O 31 0.97832 -0.61637 82(r),87(v),254(v),255(v) + 258(v),115(v),89(r),387(r) + 261(v),454(g),90(r),382(r) + 117(r),383(r),118(r),520(r) + 388(r) + 38. LP ( 2) O 31 0.94469 -0.46999 82(r),115(v),87(v),254(v) + 257(v),89(r),258(v),114(g) + 382(r),384(r),116(v),255(v) + 381(r),415(r),400(r),488(r) + 387(r),457(g),96(r),455(g) + 490(r),492(r),135(r),383(r) + 388(r),391(r),392(r),523(r) + 385(r),503(r),505(r),390(r) + 520(r) + 39. LP ( 3) O 31 0.86374 -0.36389 116(v),256(v),82(r),117(r) + 115(v),264(v),102(r),266(v) + 382(r),263(v),454(g),304(r) + 456(g),260(v),416(r),449(g) + 390(r),118(r),520(r),381(r) + 387(r),502(r),392(r),504(r) + 503(r),523(r),384(r) + 40. LP ( 1) O 32 0.98774 -0.61960 239(v),240(v),107(v),111(v) + 109(r),242(v),469(g),112(g) + 474(g),82(r) + 41. LP ( 2) O 32 0.93403 -0.32521 111(v),107(v),242(v),240(v) + 110(r),239(v),243(v),248(v) + 483(g),471(g),433(r),482(g) + 481(g),245(v),479(g),480(g) + 244(v),82(r) + 42. LP ( 1) O 33 0.98785 -0.61971 254(v),255(v),87(v),114(v) + 89(r),487(g),257(v),115(g) + 82(r) + 43. LP ( 2) O 33 0.93406 -0.32492 114(v),87(v),257(v),255(v) + 90(r),254(v),258(v),499(g) + 489(g),262(v),495(g),451(r) + 260(v),500(g),82(r) + 46. BD ( 1) C 1- C 3 0.99019 -0.68000 95(v),110(v),164(v),91(g) + 92(g),85(g),209(r),93(g) + 339(v),284(v),84(g),166(v) + 86(g),401(v),325(v),96(v) + 400(v),269(v),406(v),225(r) + 224(r),404(v),405(v),82(r) + 210(r),167(v),340(v),213(r) + 165(v) + 47. BD ( 1) C 1- H 11 0.99193 -0.61272 91(v),107(r),82(r),150(v) + 83(g),401(v),326(v),93(v) + 404(v),400(v),164(r),105(r) + 92(v),85(g),406(v) + 48. BD ( 1) C 1- H 19 0.98937 -0.61485 93(v),106(v),83(g),400(v) + 270(v),92(v),405(v),108(r) + 107(r),82(r),150(v),151(v) + 94(r),149(v),84(g),210(r) + 153(v),91(v),95(r) + 49. BD ( 1) C 1- N 28 0.99086 -0.77469 225(v),107(v),92(v),209(v) + 110(g),104(v),149(v),106(g) + 82(r),211(v),105(v),224(v) + 108(v),101(v),83(g),151(v) + 239(r),210(v),326(v),111(r) + 214(v),417(r),389(r) + 50. BD ( 1) C 2- C 10 0.99080 -0.64388 448(v),484(v),96(v),82(r) + 415(v),87(g),88(g),165(r) + 332(v),255(g),179(r),487(v) + 418(v),460(v),91(r),99(r) + 89(g),419(v),459(v),115(g) + 498(v),276(v),90(g),261(g) + 381(r) + 51. BD ( 1) C 2- H 12 0.98593 -0.60369 116(v),100(v),115(v),91(r) + 259(v),87(g),82(r),332(v) + 415(v),255(v),165(r),421(v) + 89(g),180(r),333(v),422(v) + 419(v),114(v) + 52. BD ( 1) C 2- H 20 0.99238 -0.60175 114(v),82(r),116(v),97(r) + 254(v),276(v),115(v),255(v) + 96(v),415(v),88(g),95(r) + 87(g),259(v),417(v),258(v) + 421(v) + 53. BD ( 1) C 2- N 29 0.98971 -0.76727 91(v),165(v),115(v),96(g) + 179(v),116(v),100(g),97(v) + 82(r),99(v),254(v),98(v) + 180(v),182(v),94(v),149(r) + 259(v),181(v),185(v),170(v) + 194(r),401(r),95(v),167(v) + 333(v),258(v),383(r) + 54. BD ( 1) C 3- C 4 0.99023 -0.68035 84(v),90(v),119(v),83(g) + 92(g),94(g),179(r),93(g) + 339(v),95(g),121(v),284(v) + 96(g),290(v),86(v),416(v) + 421(v),415(v),346(v),134(r) + 420(v),135(r),417(v),180(r) + 183(r),82(r),340(v),122(v) + 418(v) + 55. BD ( 1) C 3- H 13 0.98427 -0.60364 96(v),86(v),91(g),83(g) + 340(v),93(g),85(v),94(v) + 95(v),341(v),84(v),168(v) + 342(v),123(v),92(g),82(r) + 56. BD ( 1) C 3- H 21 0.98724 -0.61227 94(v),85(v),283(v),96(v) + 86(v),104(r),99(r),119(v) + 164(v),98(r),105(r),92(g) + 122(v),167(v),83(g),91(g) + 84(v),106(r),95(v),100(r) + 82(r) + 57. BD ( 1) C 4- H 14 0.98938 -0.61516 93(v),100(v),91(g),415(v) + 347(v),88(r),420(v),92(v) + 82(r),150(v),151(v),87(r) + 85(r),149(v),95(g),180(r) + 83(v),153(v),134(r),84(r) + 58. BD ( 1) C 4- H 22 0.99196 -0.61319 83(v),87(r),82(r),150(v) + 91(g),419(v),416(v),415(v) + 93(v),98(r),119(r),92(v) + 291(v),94(g),290(v) + 59. BD ( 1) C 4- N 29 0.99080 -0.77345 135(v),87(v),92(v),179(v) + 90(g),99(v),149(v),100(g) + 82(r),181(v),134(v),88(v) + 98(v),97(v),91(g),151(v) + 254(r),180(v),291(v),114(r) + 185(v),389(r) + 60. BD ( 1) C 5- C 6 0.99047 -0.67683 104(v),209(v),90(v),417(v) + 96(v),101(g),415(v),103(g) + 211(v),99(g),304(v),353(v) + 98(g),297(v),82(r),305(v) + 361(v),100(g),106(v),416(v) + 102(g),360(v),306(v),212(v) + 418(v),389(r),383(r),386(r) + 61. BD ( 1) C 5- H 15 0.99087 -0.62271 102(v),94(r),90(v),196(v) + 93(r),82(r),194(v),99(g) + 416(v),195(v),355(v),97(g) + 353(v),419(v),92(r),89(r) + 259(r),101(v) + 62. BD ( 1) C 5- H 23 0.98995 -0.61266 101(v),96(v),88(r),195(v) + 97(g),82(r),298(v),102(v) + 103(v),98(g),116(r),418(v) + 420(v),196(v),300(v),94(r) + 299(v),421(v),200(v) + 63. BD ( 1) C 5- N 29 0.98966 -0.76751 134(v),88(v),103(v),94(v) + 194(v),164(v),82(r),90(g) + 96(g),165(v),136(v),197(v) + 166(v),97(g),167(v),135(v) + 198(v),181(g),89(v) + 64. BD ( 1) C 6- C 7 0.99042 -0.67655 99(v),179(v),110(v),402(v) + 86(v),305(v),97(g),400(v) + 103(g),181(v),104(g),311(v) + 105(g),361(v),367(v),82(r) + 106(g),100(v),102(g),304(v) + 403(v),306(v),182(v),389(r) + 386(r),383(r) + 65. BD ( 1) C 6- H 16 0.98362 -0.61114 82(r),98(v),105(v),100(v) + 106(v),360(v),182(v),212(v) + 103(g),209(v),179(v),99(v) + 104(v),101(g),97(g),388(r) + 382(r),381(r),383(r),386(r) + 118(r),117(r),389(r) + 66. BD ( 1) C 6- H 24 0.98623 -0.60798 106(v),100(v),307(v),102(g) + 101(g),97(g),99(v),104(v) + 185(v),306(v),181(v),211(v) + 214(v),105(v),98(v),82(r) + 67. BD ( 1) C 7- H 17 0.98970 -0.61195 97(v),86(v),108(r),195(v) + 101(g),113(r),82(r),102(v) + 368(v),105(g),103(v),403(v) + 370(v),405(v),85(r),369(v) + 367(v) + 68. BD ( 1) C 7- H 25 0.99084 -0.62267 102(v),85(r),110(v),82(r) + 93(r),196(v),195(v),104(g) + 194(v),313(v),401(v),311(v) + 101(g),92(r),404(v),244(r) + 314(v),109(r),97(v) + 69. BD ( 1) C 7- N 28 0.98953 -0.76688 224(v),108(v),103(v),85(v) + 194(v),119(v),82(r),110(g) + 86(g),120(v),226(v),197(v) + 121(v),122(v),225(v),101(g) + 211(g) + 70. BD ( 1) C 8- C 9 0.99070 -0.64453 430(v),466(v),86(v),82(r) + 400(v),107(g),108(g),120(r) + 442(v),209(r),374(v),240(g) + 469(v),404(v),104(r),83(r) + 109(g),112(g),318(v),210(r) + 481(v),246(g),470(v),383(r) + 71. BD ( 1) C 8- H 18 0.98624 -0.60399 113(v),106(v),112(v),83(r) + 244(v),107(g),82(r),374(v) + 400(v),120(r),240(v),210(r) + 406(v),407(v),109(g),375(v) + 72. BD ( 1) C 8- H 26 0.99248 -0.60184 111(v),82(r),113(v),101(r) + 239(v),240(v),112(v),318(v) + 400(v),108(g),402(v),107(g) + 84(r),86(v),244(v),83(r) + 243(v),409(v),319(v) + 73. BD ( 1) C 8- N 28 0.98962 -0.76776 83(v),120(v),112(v),86(g) + 113(v),82(r),106(g),101(v) + 209(v),104(v),210(v),105(v) + 239(v),212(v),85(v),149(r) + 211(v),244(v),194(r),125(v) + 375(v),84(v),122(v),243(v) + 417(r),240(v),383(r) + 74. BD ( 1) C 9- O 30 0.99750 -0.99080 82(r),109(v),112(g),224(v) + 225(v),466(v),239(g),228(v) + 468(v),240(g),383(r),385(r) + 75. BD ( 1) C 9- O 32 0.99767 -1.00467 111(g),224(v),82(r),227(v) + 430(v),110(v),239(g),108(v) + 240(g),107(g),434(v) + 76. BD ( 2) C 9- O 32 0.99392 -0.46642 108(v),110(v),431(v),113(g) + 440(v),104(r),82(r),118(r) + 77. BD ( 1) C 10- O 31 0.99757 -0.99033 82(r),89(v),115(g),134(v) + 135(v),484(v),254(g),138(v) + 486(v),255(g),383(r),385(r) + 78. BD ( 1) C 10- O 33 0.99763 -1.00112 82(r),114(g),134(v),137(v) + 448(v),90(v),254(g),88(v) + 255(g) + 79. BD ( 2) C 10- O 33 0.99398 -0.46858 88(v),90(v),449(v),116(g) + 458(v),137(v),82(r),382(r) + ------ non-Lewis ---------------------------------- + 83. BD*( 1) C 1- C 3 0.00882 0.45438 + 84. BD*( 1) C 1- H 11 0.01266 0.45610 + 85. BD*( 1) C 1- H 19 0.00786 0.47283 + 86. BD*( 1) C 1- N 28 0.01335 0.40245 + 87. BD*( 1) C 2- C 10 0.05158 0.42208 + 88. BD*( 1) C 2- H 12 0.00555 0.48908 + 89. BD*( 1) C 2- H 20 0.01086 0.49292 + 90. BD*( 1) C 2- N 29 0.00973 0.41562 + 91. BD*( 1) C 3- C 4 0.00891 0.45481 + 92. BD*( 1) C 3- H 13 0.00436 0.46749 + 93. BD*( 1) C 3- H 21 0.00947 0.47765 + 94. BD*( 1) C 4- H 14 0.00786 0.47202 + 95. BD*( 1) C 4- H 22 0.01260 0.45730 + 96. BD*( 1) C 4- N 29 0.01325 0.40140 + 97. BD*( 1) C 5- C 6 0.00910 0.43906 + 98. BD*( 1) C 5- H 15 0.01044 0.46252 + 99. BD*( 1) C 5- H 23 0.00593 0.47971 + 100. BD*( 1) C 5- N 29 0.01337 0.38590 + 101. BD*( 1) C 6- C 7 0.00900 0.43928 + 102. BD*( 1) C 6- H 16 0.01125 0.45793 + 103. BD*( 1) C 6- H 24 0.00734 0.46864 + 104. BD*( 1) C 7- H 17 0.00596 0.48225 + 105. BD*( 1) C 7- H 25 0.01034 0.46316 + 106. BD*( 1) C 7- N 28 0.01355 0.38432 + 107. BD*( 1) C 8- C 9 0.05134 0.42156 + 108. BD*( 1) C 8- H 18 0.00573 0.48829 + 109. BD*( 1) C 8- H 26 0.01128 0.49147 + 110. BD*( 1) C 8- N 28 0.00961 0.41452 + 111. BD*( 1) C 9- O 30 0.03585 0.64446 + 112. BD*( 1) C 9- O 32 0.02105 0.76429 + 113. BD*( 2) C 9- O 32 0.13525 0.12436 + 114. BD*( 1) C 10- O 31 0.03584 0.64449 + 115. BD*( 1) C 10- O 33 0.02167 0.76193 + 116. BD*( 2) C 10- O 33 0.13361 0.12858 + 119. RY ( 1) C 1 0.00282 1.15227 + 120. RY ( 2) C 1 0.00197 1.25175 + 121. RY ( 3) C 1 0.00114 1.23771 + 122. RY ( 4) C 1 0.00064 1.09294 + 123. RY ( 5) C 1 0.00043 1.15968 + 124. RY ( 6) C 1 0.00021 1.39849 + 125. RY ( 7) C 1 0.00016 1.96806 + 126. RY ( 8) C 1 0.00011 1.68043 + 127. RY ( 9) C 1 0.00006 1.18317 + 128. RY (10) C 1 0.00005 1.24216 + 129. RY (11) C 1 0.00005 1.18247 + 130. RY (12) C 1 0.00002 1.32485 + 131. RY (13) C 1 0.00001 2.15513 + 132. RY (14) C 1 0.00001 1.79484 + 133. RY (15) C 1 0.00000 2.12169 + 134. RY ( 1) C 2 0.00327 0.97636 + 135. RY ( 2) C 2 0.00190 1.22637 + 136. RY ( 3) C 2 0.00141 1.20232 + 137. RY ( 4) C 2 0.00082 1.20098 + 138. RY ( 5) C 2 0.00046 1.40129 + 139. RY ( 6) C 2 0.00031 1.43668 + 140. RY ( 7) C 2 0.00019 0.91881 + 141. RY ( 8) C 2 0.00013 1.75916 + 142. RY ( 9) C 2 0.00009 1.87501 + 143. RY (10) C 2 0.00007 1.53698 + 144. RY (11) C 2 0.00006 1.48471 + 145. RY (12) C 2 0.00003 1.58496 + 146. RY (13) C 2 0.00001 1.01170 + 147. RY (14) C 2 0.00001 1.93594 + 148. RY (15) C 2 0.00000 2.14605 + 149. RY ( 1) C 3 0.00186 1.20775 + 150. RY ( 2) C 3 0.00074 1.39231 + 151. RY ( 3) C 3 0.00058 0.61141 + 152. RY ( 4) C 3 0.00039 1.25215 + 153. RY ( 5) C 3 0.00031 1.11775 + 154. RY ( 6) C 3 0.00015 1.24493 + 155. RY ( 7) C 3 0.00008 2.40287 + 156. RY ( 8) C 3 0.00006 1.18254 + 157. RY ( 9) C 3 0.00004 1.05938 + 158. RY (10) C 3 0.00002 0.94393 + 159. RY (11) C 3 0.00002 1.74728 + 160. RY (12) C 3 0.00001 1.17671 + 161. RY (13) C 3 0.00001 2.01215 + 162. RY (14) C 3 0.00000 2.28219 + 163. RY (15) C 3 0.00000 1.92976 + 164. RY ( 1) C 4 0.00281 1.15034 + 165. RY ( 2) C 4 0.00192 1.25599 + 166. RY ( 3) C 4 0.00113 1.24276 + 167. RY ( 4) C 4 0.00067 1.09571 + 168. RY ( 5) C 4 0.00043 1.12959 + 169. RY ( 6) C 4 0.00021 1.40901 + 170. RY ( 7) C 4 0.00016 1.98572 + 171. RY ( 8) C 4 0.00012 1.66315 + 172. RY ( 9) C 4 0.00006 1.20314 + 173. RY (10) C 4 0.00005 1.21988 + 174. RY (11) C 4 0.00005 1.14420 + 175. RY (12) C 4 0.00002 1.25552 + 176. RY (13) C 4 0.00001 2.17434 + 177. RY (14) C 4 0.00001 1.88442 + 178. RY (15) C 4 0.00000 2.12073 + 179. RY ( 1) C 5 0.00296 1.18690 + 180. RY ( 2) C 5 0.00149 1.21095 + 181. RY ( 3) C 5 0.00111 1.02820 + 182. RY ( 4) C 5 0.00067 1.15101 + 183. RY ( 5) C 5 0.00038 0.83180 + 184. RY ( 6) C 5 0.00022 1.81745 + 185. RY ( 7) C 5 0.00022 1.88411 + 186. RY ( 8) C 5 0.00015 1.59917 + 187. RY ( 9) C 5 0.00008 1.78380 + 188. RY (10) C 5 0.00006 1.54506 + 189. RY (11) C 5 0.00003 2.03199 + 190. RY (12) C 5 0.00002 1.25528 + 191. RY (13) C 5 0.00001 1.15307 + 192. RY (14) C 5 0.00001 1.73249 + 193. RY (15) C 5 0.00000 2.11153 + 194. RY ( 1) C 6 0.00322 1.10603 + 195. RY ( 2) C 6 0.00090 1.22426 + 196. RY ( 3) C 6 0.00081 0.75655 + 197. RY ( 4) C 6 0.00055 1.05816 + 198. RY ( 5) C 6 0.00049 1.28396 + 199. RY ( 6) C 6 0.00020 1.43445 + 200. RY ( 7) C 6 0.00009 1.30468 + 201. RY ( 8) C 6 0.00008 1.08867 + 202. RY ( 9) C 6 0.00006 2.19062 + 203. RY (10) C 6 0.00004 1.20382 + 204. RY (11) C 6 0.00003 1.92404 + 205. RY (12) C 6 0.00002 0.97446 + 206. RY (13) C 6 0.00001 1.86623 + 207. RY (14) C 6 0.00000 2.03754 + 208. RY (15) C 6 0.00001 2.11144 + 209. RY ( 1) C 7 0.00296 1.18951 + 210. RY ( 2) C 7 0.00153 1.20043 + 211. RY ( 3) C 7 0.00116 1.03157 + 212. RY ( 4) C 7 0.00070 1.15802 + 213. RY ( 5) C 7 0.00040 0.84398 + 214. RY ( 6) C 7 0.00022 1.73291 + 215. RY ( 7) C 7 0.00022 1.95528 + 216. RY ( 8) C 7 0.00015 1.60770 + 217. RY ( 9) C 7 0.00008 1.78557 + 218. RY (10) C 7 0.00006 1.56154 + 219. RY (11) C 7 0.00003 1.94192 + 220. RY (12) C 7 0.00002 1.36681 + 221. RY (13) C 7 0.00002 0.98317 + 222. RY (14) C 7 0.00001 1.90888 + 223. RY (15) C 7 0.00000 2.11564 + 224. RY ( 1) C 8 0.00322 0.97562 + 225. RY ( 2) C 8 0.00195 1.22034 + 226. RY ( 3) C 8 0.00141 1.22870 + 227. RY ( 4) C 8 0.00082 1.19057 + 228. RY ( 5) C 8 0.00048 1.39643 + 229. RY ( 6) C 8 0.00032 1.38501 + 230. RY ( 7) C 8 0.00020 0.95533 + 231. RY ( 8) C 8 0.00014 1.67368 + 232. RY ( 9) C 8 0.00008 1.99722 + 233. RY (10) C 8 0.00006 1.48267 + 234. RY (11) C 8 0.00006 1.47845 + 235. RY (12) C 8 0.00003 1.58890 + 236. RY (13) C 8 0.00001 0.99863 + 237. RY (14) C 8 0.00001 1.95589 + 238. RY (15) C 8 0.00000 2.17025 + 239. RY ( 1) C 9 0.01203 0.91746 + 240. RY ( 2) C 9 0.00644 1.09508 + 241. RY ( 3) C 9 0.00301 2.23845 + 242. RY ( 4) C 9 0.00224 2.11424 + 243. RY ( 5) C 9 0.00137 2.30527 + 244. RY ( 6) C 9 0.00095 1.06912 + 245. RY ( 7) C 9 0.00028 1.06821 + 246. RY ( 8) C 9 0.00012 0.88860 + 247. RY ( 9) C 9 0.00010 1.11947 + 248. RY (10) C 9 0.00008 1.03646 + 249. RY (11) C 9 0.00005 1.39450 + 250. RY (12) C 9 0.00003 1.17806 + 251. RY (13) C 9 0.00001 1.59133 + 252. RY (14) C 9 0.00001 0.84678 + 253. RY (15) C 9 0.00000 2.15896 + 254. RY ( 1) C 10 0.01182 0.91531 + 255. RY ( 2) C 10 0.00639 1.10502 + 256. RY ( 3) C 10 0.00301 2.23280 + 257. RY ( 4) C 10 0.00222 2.10593 + 258. RY ( 5) C 10 0.00135 2.31135 + 259. RY ( 6) C 10 0.00098 1.03782 + 260. RY ( 7) C 10 0.00026 1.08343 + 261. RY ( 8) C 10 0.00011 0.93189 + 262. RY ( 9) C 10 0.00009 1.02428 + 263. RY (10) C 10 0.00008 1.11214 + 264. RY (11) C 10 0.00004 1.49322 + 265. RY (12) C 10 0.00002 1.10014 + 266. RY (13) C 10 0.00001 1.52752 + 267. RY (14) C 10 0.00001 0.82899 + 268. RY (15) C 10 0.00000 2.18171 + 269. RY ( 1) H 11 0.00060 0.62076 + 270. RY ( 2) H 11 0.00056 0.55051 + 271. RY ( 3) H 11 0.00030 0.56562 + 272. RY ( 4) H 11 0.00014 0.70404 + 273. RY ( 5) H 11 0.00001 2.29879 + 274. RY ( 6) H 11 0.00001 2.05079 + 275. RY ( 7) H 11 0.00000 2.24815 + 276. RY ( 1) H 12 0.00053 0.51307 + 277. RY ( 2) H 12 0.00038 0.77746 + 278. RY ( 3) H 12 0.00023 0.57755 + 279. RY ( 4) H 12 0.00010 0.71969 + 280. RY ( 5) H 12 0.00002 1.98554 + 281. RY ( 6) H 12 0.00001 2.25403 + 282. RY ( 7) H 12 0.00000 2.37141 + 283. RY ( 1) H 13 0.00073 0.41164 + 284. RY ( 2) H 13 0.00067 0.44950 + 285. RY ( 3) H 13 0.00021 0.49441 + 286. RY ( 4) H 13 0.00009 0.77730 + 287. RY ( 5) H 13 0.00001 2.04446 + 288. RY ( 6) H 13 0.00001 2.51148 + 289. RY ( 7) H 13 0.00000 2.11793 + 290. RY ( 1) H 14 0.00075 0.64765 + 291. RY ( 2) H 14 0.00055 0.51843 + 292. RY ( 3) H 14 0.00036 0.70129 + 293. RY ( 4) H 14 0.00014 0.63778 + 294. RY ( 5) H 14 0.00002 2.27630 + 295. RY ( 6) H 14 0.00001 2.19871 + 296. RY ( 7) H 14 0.00000 2.20414 + 297. RY ( 1) H 15 0.00071 0.59540 + 298. RY ( 2) H 15 0.00058 0.73422 + 299. RY ( 3) H 15 0.00035 0.63839 + 300. RY ( 4) H 15 0.00015 0.65388 + 301. RY ( 5) H 15 0.00002 2.12288 + 302. RY ( 6) H 15 0.00001 2.47559 + 303. RY ( 7) H 15 0.00000 2.08793 + 304. RY ( 1) H 16 0.00171 0.79238 + 305. RY ( 2) H 16 0.00154 0.64760 + 306. RY ( 3) H 16 0.00101 0.50033 + 307. RY ( 4) H 16 0.00043 0.88791 + 308. RY ( 5) H 16 0.00008 2.22747 + 309. RY ( 6) H 16 0.00003 2.16244 + 310. RY ( 7) H 16 0.00001 2.47882 + 311. RY ( 1) H 17 0.00091 0.54846 + 312. RY ( 2) H 17 0.00061 0.59276 + 313. RY ( 3) H 17 0.00043 0.65025 + 314. RY ( 4) H 17 0.00022 0.83442 + 315. RY ( 5) H 17 0.00001 2.13531 + 316. RY ( 6) H 17 0.00001 2.48495 + 317. RY ( 7) H 17 0.00000 2.18670 + 318. RY ( 1) H 18 0.00058 0.54278 + 319. RY ( 2) H 18 0.00041 0.72712 + 320. RY ( 3) H 18 0.00023 0.57080 + 321. RY ( 4) H 18 0.00011 0.71388 + 322. RY ( 5) H 18 0.00002 2.05719 + 323. RY ( 6) H 18 0.00001 2.25372 + 324. RY ( 7) H 18 0.00000 2.36684 + 325. RY ( 1) H 19 0.00074 0.64935 + 326. RY ( 2) H 19 0.00053 0.51578 + 327. RY ( 3) H 19 0.00036 0.70481 + 328. RY ( 4) H 19 0.00014 0.64297 + 329. RY ( 5) H 19 0.00002 2.26344 + 330. RY ( 6) H 19 0.00001 2.20710 + 331. RY ( 7) H 19 0.00000 2.20300 + 332. RY ( 1) H 20 0.00061 0.54832 + 333. RY ( 2) H 20 0.00048 0.62386 + 334. RY ( 3) H 20 0.00034 0.68842 + 335. RY ( 4) H 20 0.00011 0.76630 + 336. RY ( 5) H 20 0.00001 2.03678 + 337. RY ( 6) H 20 0.00001 2.21400 + 338. RY ( 7) H 20 0.00000 2.19781 + 339. RY ( 1) H 21 0.00079 0.57401 + 340. RY ( 2) H 21 0.00064 0.56019 + 341. RY ( 3) H 21 0.00045 0.93794 + 342. RY ( 4) H 21 0.00017 0.53407 + 343. RY ( 5) H 21 0.00002 2.15515 + 344. RY ( 6) H 21 0.00001 2.59758 + 345. RY ( 7) H 21 0.00001 2.16604 + 346. RY ( 1) H 22 0.00060 0.61408 + 347. RY ( 2) H 22 0.00056 0.55618 + 348. RY ( 3) H 22 0.00031 0.56378 + 349. RY ( 4) H 22 0.00014 0.70140 + 350. RY ( 5) H 22 0.00001 2.28958 + 351. RY ( 6) H 22 0.00001 2.04899 + 352. RY ( 7) H 22 0.00000 2.25279 + 353. RY ( 1) H 23 0.00085 0.55930 + 354. RY ( 2) H 23 0.00058 0.60421 + 355. RY ( 3) H 23 0.00041 0.62719 + 356. RY ( 4) H 23 0.00020 0.78948 + 357. RY ( 5) H 23 0.00001 2.13825 + 358. RY ( 6) H 23 0.00001 2.47295 + 359. RY ( 7) H 23 0.00000 2.17528 + 360. RY ( 1) H 24 0.00073 0.42082 + 361. RY ( 2) H 24 0.00072 0.46334 + 362. RY ( 3) H 24 0.00019 0.47528 + 363. RY ( 4) H 24 0.00009 0.83630 + 364. RY ( 5) H 24 0.00001 2.18198 + 365. RY ( 6) H 24 0.00001 2.37644 + 366. RY ( 7) H 24 0.00000 2.12978 + 367. RY ( 1) H 25 0.00071 0.58862 + 368. RY ( 2) H 25 0.00057 0.74572 + 369. RY ( 3) H 25 0.00035 0.64012 + 370. RY ( 4) H 25 0.00015 0.65206 + 371. RY ( 5) H 25 0.00002 2.12885 + 372. RY ( 6) H 25 0.00001 2.47411 + 373. RY ( 7) H 25 0.00000 2.09036 + 374. RY ( 1) H 26 0.00061 0.54841 + 375. RY ( 2) H 26 0.00048 0.63495 + 376. RY ( 3) H 26 0.00034 0.68052 + 377. RY ( 4) H 26 0.00012 0.75995 + 378. RY ( 5) H 26 0.00001 2.05376 + 379. RY ( 6) H 26 0.00001 2.19595 + 380. RY ( 7) H 26 0.00000 2.20983 + 400. RY ( 1) N 28 0.00313 1.02993 + 401. RY ( 2) N 28 0.00139 1.04042 + 402. RY ( 3) N 28 0.00114 1.20080 + 403. RY ( 4) N 28 0.00051 1.52220 + 404. RY ( 5) N 28 0.00047 1.57344 + 405. RY ( 6) N 28 0.00037 1.70704 + 406. RY ( 7) N 28 0.00031 2.12596 + 407. RY ( 8) N 28 0.00018 2.32303 + 408. RY ( 9) N 28 0.00015 2.07775 + 409. RY (10) N 28 0.00011 2.61282 + 410. RY (11) N 28 0.00009 2.33827 + 411. RY (12) N 28 0.00007 1.88720 + 412. RY (13) N 28 0.00005 1.91068 + 413. RY (14) N 28 0.00004 2.11284 + 414. RY (15) N 28 0.00003 2.25876 + 415. RY ( 1) N 29 0.00325 1.02813 + 416. RY ( 2) N 29 0.00140 1.01028 + 417. RY ( 3) N 29 0.00117 1.20988 + 418. RY ( 4) N 29 0.00053 1.49285 + 419. RY ( 5) N 29 0.00047 1.54671 + 420. RY ( 6) N 29 0.00037 1.76344 + 421. RY ( 7) N 29 0.00031 2.13724 + 422. RY ( 8) N 29 0.00018 2.30514 + 423. RY ( 9) N 29 0.00015 2.14105 + 424. RY (10) N 29 0.00011 2.52842 + 425. RY (11) N 29 0.00009 2.34159 + 426. RY (12) N 29 0.00006 1.89910 + 427. RY (13) N 29 0.00004 1.99694 + 428. RY (14) N 29 0.00004 1.99695 + 429. RY (15) N 29 0.00003 2.26869 + 430. RY ( 1) O 30 0.00320 0.78329 + 431. RY ( 2) O 30 0.00149 0.88831 + 432. RY ( 3) O 30 0.00100 1.06765 + 433. RY ( 4) O 30 0.00042 0.97867 + 434. RY ( 5) O 30 0.00038 1.20322 + 435. RY ( 6) O 30 0.00016 1.30513 + 436. RY ( 7) O 30 0.00011 1.41984 + 437. RY ( 8) O 30 0.00010 1.13011 + 438. RY ( 9) O 30 0.00007 1.14877 + 439. RY (10) O 30 0.00006 1.44352 + 440. RY (11) O 30 0.00003 1.02395 + 441. RY (12) O 30 0.00002 1.27314 + 442. RY (13) O 30 0.00001 1.49286 + 443. RY (14) O 30 0.00001 2.71675 + 444. RY (15) O 30 0.00000 2.97686 + 445. RY (16) O 30 0.00000 2.81145 + 446. RY (17) O 30 0.00000 3.02374 + 447. RY (18) O 30 0.00000 2.97420 + 448. RY ( 1) O 31 0.00324 0.78488 + 449. RY ( 2) O 31 0.00153 0.88609 + 450. RY ( 3) O 31 0.00093 1.08132 + 451. RY ( 4) O 31 0.00041 0.98247 + 452. RY ( 5) O 31 0.00036 1.21293 + 453. RY ( 6) O 31 0.00016 1.21081 + 454. RY ( 7) O 31 0.00010 1.10511 + 455. RY ( 8) O 31 0.00009 1.56344 + 456. RY ( 9) O 31 0.00007 1.09450 + 457. RY (10) O 31 0.00006 1.42117 + 458. RY (11) O 31 0.00004 1.04696 + 459. RY (12) O 31 0.00002 1.24116 + 460. RY (13) O 31 0.00002 1.77006 + 461. RY (14) O 31 0.00001 2.41651 + 462. RY (15) O 31 0.00000 2.77068 + 463. RY (16) O 31 0.00000 2.99941 + 464. RY (17) O 31 0.00000 2.99801 + 465. RY (18) O 31 0.00000 2.95857 + 466. RY ( 1) O 32 0.00186 1.12866 + 467. RY ( 2) O 32 0.00078 0.93659 + 468. RY ( 3) O 32 0.00020 1.58511 + 469. RY ( 4) O 32 0.00012 0.98939 + 470. RY ( 5) O 32 0.00005 1.01672 + 471. RY ( 6) O 32 0.00002 1.26666 + 472. RY ( 7) O 32 0.00002 1.15589 + 473. RY ( 8) O 32 0.00001 1.27938 + 474. RY ( 9) O 32 0.00001 1.33547 + 475. RY (10) O 32 0.00000 1.20654 + 476. RY (11) O 32 0.00000 0.98824 + 477. RY (12) O 32 0.00000 2.79421 + 478. RY (13) O 32 0.00000 2.52045 + 479. RY (14) O 32 0.00000 2.54732 + 480. RY (15) O 32 0.00000 2.95944 + 481. RY (16) O 32 0.00000 1.56068 + 482. RY (17) O 32 0.00000 1.78018 + 483. RY (18) O 32 0.00000 1.31279 + 484. RY ( 1) O 33 0.00186 1.12018 + 485. RY ( 2) O 33 0.00078 0.91196 + 486. RY ( 3) O 33 0.00020 1.53890 + 487. RY ( 4) O 33 0.00012 1.03412 + 488. RY ( 5) O 33 0.00005 0.99478 + 489. RY ( 6) O 33 0.00002 1.23533 + 490. RY ( 7) O 33 0.00002 1.16854 + 491. RY ( 8) O 33 0.00001 1.35243 + 492. RY ( 9) O 33 0.00001 1.19087 + 493. RY (10) O 33 0.00000 1.04690 + 494. RY (11) O 33 0.00000 1.22796 + 495. RY (12) O 33 0.00000 2.33123 + 496. RY (13) O 33 0.00000 2.72343 + 497. RY (14) O 33 0.00000 2.90918 + 498. RY (15) O 33 0.00000 1.29729 + 499. RY (16) O 33 0.00000 2.30893 + 500. RY (17) O 33 0.00000 1.03862 + 501. RY (18) O 33 0.00000 2.88579 + ------------------------------- + Total Lewis 60.99403 ( 98.5244%) + Valence non-Lewis 0.73436 ( 1.1862%) + Rydberg non-Lewis 0.17912 ( 0.2893%) + ------------------------------- + Total unit 1 61.90751 (100.0000%) + Charge unit 1 -0.90751 + + Molecular unit 2 (Ni) + ------ Lewis -------------------------------------- + 11. CR ( 1)Ni 27 1.00000 -265.31669 432(r),450(r),504(r),304(r) + 415(r) + 12. CR ( 2)Ni 27 1.00000 -60.54420 504(r),432(r),450(r),304(r) + 415(r),400(r),194(r),511(r) + 13. CR ( 3)Ni 27 0.99999 -15.08809 432(r),450(r),504(r),304(r) + 415(r),400(r),194(r),511(r) + 204(r) + 14. CR ( 4)Ni 27 1.00000 -29.52400 503(r) + 15. CR ( 5)Ni 27 0.99996 -4.85384 382(g),503(r) + 16. CR ( 6)Ni 27 1.00000 -29.51989 304(r),502(r) + 17. CR ( 7)Ni 27 0.99997 -4.84344 381(g),304(r),502(r) + 18. CR ( 8)Ni 27 1.00000 -29.52236 504(r),194(r) + 19. CR ( 9)Ni 27 0.99997 -4.84958 383(g),504(r),194(r),511(r) + 27. LP ( 1)Ni 27 0.99748 -0.51915 432(r),96(r),114(r),430(r) + 415(r),450(r),502(r),102(r) + 254(r),451(r),433(r),86(r) + 434(r),400(r),107(r),435(r) + 429(r),423(r),95(r),181(r) + 431(r),111(r),211(r),452(r) + 105(r),426(r),420(r),449(r) + 98(r),260(r),135(r),421(r) + 448(r),101(r),115(r),259(r) + 187(r),414(r),87(r),422(r) + 409(r),196(r),224(r),405(r) + 404(r),116(r),413(r),217(r) + 411(r),453(r),109(r),118(r) + 419(r),441(r),527(r),103(r) + 180(r),442(r),90(r),428(r) + 407(r),234(r) + 28. LP ( 2)Ni 27 0.99740 -0.50751 450(r),102(r),86(r),432(r) + 111(r),82(g),448(r),84(r) + 449(r),239(r),430(r),119(r) + 134(r),408(r),110(r),89(r) + 90(r),87(r),164(r),95(r) + 114(r),453(r),400(r),225(r) + 424(r),211(r),116(r),103(r) + 106(r),109(r),412(r),502(r) + 117(r),401(r),452(r),459(r) + 137(r),135(r),254(r),441(r) + 105(r),504(r),112(r),195(r) + 245(r),244(r),113(r),98(r) + 122(r),224(r),423(r),503(r) + 434(r),506(r),411(r),507(r) + 97(r),210(r),88(r) + 29. LP ( 3)Ni 27 0.99693 -0.51741 450(r),432(r),448(r),430(r) + 111(r),224(r),433(r),109(r) + 502(r),452(r),405(r),434(r) + 106(r),451(r),503(r),164(r) + 100(r),239(r),436(r),227(r) + 420(r),105(r),134(r),117(r) + 98(r),416(r),114(r),225(r) + 457(r),455(r),263(r),419(r) + 429(r),118(r),414(r),305(r) + 427(r),435(r),112(r),90(r) + 439(r),442(r),449(r),459(r) + 179(r),247(r),404(r),96(r) + 137(r),140(r),113(r),87(r) + 95(r),166(r),453(r) + 30. LP ( 4)Ni 27 0.99671 -0.52180 102(r),103(r),400(r),451(r) + 448(r),82(g),450(r),415(r) + 308(r),114(r),503(r),504(r) + 433(r),304(r),502(r),404(r) + 254(r),417(r),118(r),414(r) + 401(r),452(r),402(r),449(r) + 111(r),96(r),430(r),89(r) + 117(r),437(r),115(r),121(r) + 409(r),205(r),204(r),209(r) + 406(r),418(r),506(r),110(r) + 90(r),179(r),201(r),454(r) + 424(r),166(r),456(r),119(r) + 416(r),203(r),109(r),431(r) + 105(r) + 31. LP ( 5)Ni 27 0.99609 -0.51393 103(r),432(r),450(r),503(r) + 194(r),100(r),504(r),106(r) + 430(r),434(r),98(r),105(r) + 452(r),164(r),95(r),181(r) + 420(r),84(r),119(r),134(r) + 89(r),211(r),204(r),448(r) + 502(r),101(r),102(r),416(r) + 97(r),109(r),405(r),433(r) + 224(r),110(r),90(r),113(r) + 424(r),409(r),307(r),438(r) + 401(r),107(r),308(r),402(r) + 456(r),441(r),116(r),199(r) + 87(r),417(r),454(r),411(r) + 426(r),437(r),505(r),96(r) + ------ non-Lewis ---------------------------------- + 82. LV ( 1)Ni 27 0.11326 0.10325 + 381. RY ( 1)Ni 27 0.00174 1.04546 + 382. RY ( 2)Ni 27 0.00159 0.95881 + 383. RY ( 3)Ni 27 0.00123 1.03050 + 384. RY ( 4)Ni 27 0.00074 0.59419 + 385. RY ( 5)Ni 27 0.00032 0.42141 + 386. RY ( 6)Ni 27 0.00015 0.51568 + 387. RY ( 7)Ni 27 0.00013 2.04605 + 388. RY ( 8)Ni 27 0.00012 1.90130 + 389. RY ( 9)Ni 27 0.00009 0.58483 + 390. RY (10)Ni 27 0.00005 1.83289 + 391. RY (11)Ni 27 0.00002 3.01976 + 392. RY (12)Ni 27 0.00001 2.97567 + 393. RY (13)Ni 27 0.00001 4.51218 + 394. RY (14)Ni 27 0.00001 4.22369 + 395. RY (15)Ni 27 0.00000 5.57430 + 396. RY (16)Ni 27 0.00000 5.56036 + 397. RY (17)Ni 27 0.00000 5.48350 + 398. RY (18)Ni 27 0.00000 5.46650 + 399. RY (19)Ni 27 0.00000 5.49363 + ------------------------------- + Total Lewis 13.98448 ( 99.1528%) + Valence non-Lewis 0.11326 ( 0.8031%) + Rydberg non-Lewis 0.00622 ( 0.0441%) + ------------------------------- + Total unit 2 14.10397 (100.0000%) + Charge unit 2 -0.10397 + + Molecular unit 3 (H2O) + ------ Lewis -------------------------------------- + 26. CR ( 1) O 34 0.99998 -19.41691 + 44. LP ( 1) O 34 0.99890 -0.61155 520(v),527(v),82(r),529(v) + 522(v),114(r),111(r),85(r) + 383(r),384(r),431(r),449(r) + 318(r) + 45. LP ( 2) O 34 0.98562 -0.60186 82(r),521(v),528(v),530(v) + 382(r),520(v),527(v),523(v) + 102(r),524(v),383(r),386(r) + 384(r),388(r),381(r),103(r) + 194(r),448(r),430(r),304(r) + 452(r),402(r),434(r),387(r) + 394(r),109(r),416(r),417(r) + 107(r),436(r),112(r) + 80. BD ( 1) O 34- H 35 0.99847 -0.86280 82(r),529(v),449(r),528(v) + 318(r),432(r),453(r),385(r) + 381(r),403(r),383(r),327(r) + 400(r),319(r),228(r),415(r) + 389(r),304(r),404(r),325(r) + 450(r),227(r),114(r),455(r) + 306(r),390(r) + 81. BD ( 1) O 34- H 36 0.99846 -0.86307 82(r),431(r),522(v),521(v) + 435(r),385(r),382(r),450(r) + 112(r),290(r),292(r),383(r) + 415(r),304(r),418(r),400(r) + 389(r),437(r),419(r),228(r) + 107(r),436(r),306(r),390(r) + 246(r) + ------ non-Lewis ---------------------------------- + 117. BD*( 1) O 34- H 35 0.00136 0.53987 + 118. BD*( 1) O 34- H 36 0.00178 0.53823 + 502. RY ( 1) O 34 0.00045 1.07216 + 503. RY ( 2) O 34 0.00039 0.99524 + 504. RY ( 3) O 34 0.00019 1.26845 + 505. RY ( 4) O 34 0.00013 1.14509 + 506. RY ( 5) O 34 0.00005 0.75544 + 507. RY ( 6) O 34 0.00003 1.00048 + 508. RY ( 7) O 34 0.00003 0.83173 + 509. RY ( 8) O 34 0.00001 1.27216 + 510. RY ( 9) O 34 0.00002 1.07177 + 511. RY (10) O 34 0.00001 1.00615 + 512. RY (11) O 34 0.00001 1.50341 + 513. RY (12) O 34 0.00000 1.15101 + 514. RY (13) O 34 0.00000 0.78608 + 515. RY (14) O 34 0.00000 2.89019 + 516. RY (15) O 34 0.00000 2.62496 + 517. RY (16) O 34 0.00000 2.49422 + 518. RY (17) O 34 0.00000 2.88724 + 519. RY (18) O 34 0.00000 3.29604 + 520. RY ( 1) H 35 0.00054 1.41233 + 521. RY ( 2) H 35 0.00034 1.42456 + 522. RY ( 3) H 35 0.00024 1.78453 + 523. RY ( 4) H 35 0.00009 0.78620 + 524. RY ( 5) H 35 0.00003 1.03133 + 525. RY ( 6) H 35 0.00002 0.64117 + 526. RY ( 7) H 35 0.00001 2.59133 + 527. RY ( 1) H 36 0.00056 1.34926 + 528. RY ( 2) H 36 0.00036 1.36317 + 529. RY ( 3) H 36 0.00027 1.77559 + 530. RY ( 4) H 36 0.00011 1.05507 + 531. RY ( 5) H 36 0.00004 0.86464 + 532. RY ( 6) H 36 0.00002 0.79702 + 533. RY ( 7) H 36 0.00001 2.48065 + ------------------------------- + Total Lewis 4.98143 ( 99.8579%) + Valence non-Lewis 0.00314 ( 0.0629%) + Rydberg non-Lewis 0.00395 ( 0.0792%) + ------------------------------- + Total unit 3 4.98852 (100.0000%) + Charge unit 3 0.01148 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 C 1 s Cor( 1s) 0.99997 -10.42831 + 2 C 1 s Val( 2s) 0.49979 -0.20876 + 3 C 1 s Ryd( 4s) 0.00081 1.24825 + 4 C 1 s Ryd( 3s) 0.00005 0.52541 + 5 C 1 px Val( 2p) 0.56363 -0.13939 + 6 C 1 px Ryd( 3p) 0.00214 0.98168 + 7 C 1 py Val( 2p) 0.44085 -0.06661 + 8 C 1 py Ryd( 3p) 0.00123 0.93302 + 9 C 1 pz Val( 2p) 0.60057 -0.15472 + 10 C 1 pz Ryd( 3p) 0.00242 1.06998 + 11 C 1 dxy Ryd( 3d) 0.00057 1.22360 + 12 C 1 dxy Ryd( 4d) 0.00036 2.04663 + 13 C 1 dxz Ryd( 3d) 0.00057 1.51206 + 14 C 1 dxz Ryd( 4d) 0.00044 2.11833 + 15 C 1 dyz Ryd( 3d) 0.00031 1.40200 + 16 C 1 dyz Ryd( 4d) 0.00041 2.10244 + 17 C 1 dx2y2 Ryd( 3d) 0.00056 1.28026 + 18 C 1 dx2y2 Ryd( 4d) 0.00047 2.07524 + 19 C 1 dz2 Ryd( 3d) 0.00057 1.45748 + 20 C 1 dz2 Ryd( 4d) 0.00036 1.98604 + + 21 C 2 s Cor( 1s) 0.99998 -10.40302 + 22 C 2 s Val( 2s) 0.52637 -0.21175 + 23 C 2 s Ryd( 4s) 0.00105 1.23536 + 24 C 2 s Ryd( 3s) 0.00010 0.55324 + 25 C 2 px Val( 2p) 0.47254 -0.06740 + 26 C 2 px Ryd( 3p) 0.00324 0.99299 + 27 C 2 py Val( 2p) 0.58851 -0.13633 + 28 C 2 py Ryd( 3p) 0.00229 0.96543 + 29 C 2 pz Val( 2p) 0.57333 -0.12784 + 30 C 2 pz Ryd( 3p) 0.00131 1.02237 + 31 C 2 dxy Ryd( 3d) 0.00054 1.50037 + 32 C 2 dxy Ryd( 4d) 0.00026 1.84185 + 33 C 2 dxz Ryd( 3d) 0.00104 1.55774 + 34 C 2 dxz Ryd( 4d) 0.00044 1.89274 + 35 C 2 dyz Ryd( 3d) 0.00061 1.67765 + 36 C 2 dyz Ryd( 4d) 0.00048 1.95200 + 37 C 2 dx2y2 Ryd( 3d) 0.00113 1.42634 + 38 C 2 dx2y2 Ryd( 4d) 0.00037 1.83342 + 39 C 2 dz2 Ryd( 3d) 0.00031 1.45400 + 40 C 2 dz2 Ryd( 4d) 0.00018 1.80462 + + 41 C 3 s Cor( 1s) 0.99997 -10.40208 + 42 C 3 s Val( 2s) 0.51056 -0.21332 + 43 C 3 s Ryd( 4s) 0.00037 1.30799 + 44 C 3 s Ryd( 3s) 0.00004 0.49671 + 45 C 3 px Val( 2p) 0.53664 -0.11265 + 46 C 3 px Ryd( 3p) 0.00095 0.97249 + 47 C 3 py Val( 2p) 0.60011 -0.15274 + 48 C 3 py Ryd( 3p) 0.00202 1.09613 + 49 C 3 pz Val( 2p) 0.58279 -0.14070 + 50 C 3 pz Ryd( 3p) 0.00077 0.99062 + 51 C 3 dxy Ryd( 3d) 0.00043 1.37816 + 52 C 3 dxy Ryd( 4d) 0.00031 2.04541 + 53 C 3 dxz Ryd( 3d) 0.00105 1.19349 + 54 C 3 dxz Ryd( 4d) 0.00019 1.97576 + 55 C 3 dyz Ryd( 3d) 0.00083 1.32253 + 56 C 3 dyz Ryd( 4d) 0.00019 1.95916 + 57 C 3 dx2y2 Ryd( 3d) 0.00054 1.33021 + 58 C 3 dx2y2 Ryd( 4d) 0.00021 1.96955 + 59 C 3 dz2 Ryd( 3d) 0.00015 1.39344 + 60 C 3 dz2 Ryd( 4d) 0.00041 2.13569 + + 61 C 4 s Cor( 1s) 0.99997 -10.42845 + 62 C 4 s Val( 2s) 0.49987 -0.20895 + 63 C 4 s Ryd( 4s) 0.00079 1.24618 + 64 C 4 s Ryd( 3s) 0.00006 0.52369 + 65 C 4 px Val( 2p) 0.51940 -0.10645 + 66 C 4 px Ryd( 3p) 0.00157 1.01949 + 67 C 4 py Val( 2p) 0.48420 -0.09943 + 68 C 4 py Ryd( 3p) 0.00172 0.89522 + 69 C 4 pz Val( 2p) 0.60100 -0.15523 + 70 C 4 pz Ryd( 3p) 0.00239 1.06944 + 71 C 4 dxy Ryd( 3d) 0.00071 1.24453 + 72 C 4 dxy Ryd( 4d) 0.00053 2.11187 + 73 C 4 dxz Ryd( 3d) 0.00042 1.49328 + 74 C 4 dxz Ryd( 4d) 0.00034 2.07362 + 75 C 4 dyz Ryd( 3d) 0.00046 1.40995 + 76 C 4 dyz Ryd( 4d) 0.00052 2.16057 + 77 C 4 dx2y2 Ryd( 3d) 0.00043 1.23956 + 78 C 4 dx2y2 Ryd( 4d) 0.00030 2.02230 + 79 C 4 dz2 Ryd( 3d) 0.00060 1.44738 + 80 C 4 dz2 Ryd( 4d) 0.00035 1.99404 + + 81 C 5 s Cor( 1s) 0.99997 -10.42852 + 82 C 5 s Val( 2s) 0.50206 -0.21189 + 83 C 5 s Ryd( 4s) 0.00093 1.21357 + 84 C 5 s Ryd( 3s) 0.00006 0.55958 + 85 C 5 px Val( 2p) 0.60375 -0.16147 + 86 C 5 px Ryd( 3p) 0.00270 1.09345 + 87 C 5 py Val( 2p) 0.50755 -0.10571 + 88 C 5 py Ryd( 3p) 0.00120 0.98705 + 89 C 5 pz Val( 2p) 0.49904 -0.10696 + 90 C 5 pz Ryd( 3p) 0.00160 0.97964 + 91 C 5 dxy Ryd( 3d) 0.00094 1.24601 + 92 C 5 dxy Ryd( 4d) 0.00033 2.23246 + 93 C 5 dxz Ryd( 3d) 0.00043 1.23245 + 94 C 5 dxz Ryd( 4d) 0.00016 2.11630 + 95 C 5 dyz Ryd( 3d) 0.00046 1.22181 + 96 C 5 dyz Ryd( 4d) 0.00063 2.31552 + 97 C 5 dx2y2 Ryd( 3d) 0.00035 1.35799 + 98 C 5 dx2y2 Ryd( 4d) 0.00042 2.27982 + 99 C 5 dz2 Ryd( 3d) 0.00078 1.16514 + 100 C 5 dz2 Ryd( 4d) 0.00052 2.33489 + + 101 C 6 s Cor( 1s) 0.99997 -10.40675 + 102 C 6 s Val( 2s) 0.51523 -0.22676 + 103 C 6 s Ryd( 4s) 0.00047 1.27009 + 104 C 6 s Ryd( 3s) 0.00007 0.55135 + 105 C 6 px Val( 2p) 0.52543 -0.10905 + 106 C 6 px Ryd( 3p) 0.00096 0.96002 + 107 C 6 py Val( 2p) 0.55846 -0.13331 + 108 C 6 py Ryd( 3p) 0.00150 0.98235 + 109 C 6 pz Val( 2p) 0.62420 -0.17423 + 110 C 6 pz Ryd( 3p) 0.00338 1.12439 + 111 C 6 dxy Ryd( 3d) 0.00071 1.17380 + 112 C 6 dxy Ryd( 4d) 0.00018 1.99690 + 113 C 6 dxz Ryd( 3d) 0.00051 1.32409 + 114 C 6 dxz Ryd( 4d) 0.00018 1.94461 + 115 C 6 dyz Ryd( 3d) 0.00039 1.46513 + 116 C 6 dyz Ryd( 4d) 0.00050 2.20047 + 117 C 6 dx2y2 Ryd( 3d) 0.00108 1.13237 + 118 C 6 dx2y2 Ryd( 4d) 0.00020 2.01395 + 119 C 6 dz2 Ryd( 3d) 0.00140 1.40465 + 120 C 6 dz2 Ryd( 4d) 0.00025 2.03754 + + 121 C 7 s Cor( 1s) 0.99997 -10.42803 + 122 C 7 s Val( 2s) 0.50219 -0.21148 + 123 C 7 s Ryd( 4s) 0.00095 1.22015 + 124 C 7 s Ryd( 3s) 0.00007 0.55387 + 125 C 7 px Val( 2p) 0.52670 -0.11546 + 126 C 7 px Ryd( 3p) 0.00088 0.95299 + 127 C 7 py Val( 2p) 0.58511 -0.15171 + 128 C 7 py Ryd( 3p) 0.00305 1.13075 + 129 C 7 pz Val( 2p) 0.49908 -0.10667 + 130 C 7 pz Ryd( 3p) 0.00169 0.98756 + 131 C 7 dxy Ryd( 3d) 0.00047 1.31798 + 132 C 7 dxy Ryd( 4d) 0.00031 2.23846 + 133 C 7 dxz Ryd( 3d) 0.00050 1.20946 + 134 C 7 dxz Ryd( 4d) 0.00034 2.20727 + 135 C 7 dyz Ryd( 3d) 0.00040 1.20851 + 136 C 7 dyz Ryd( 4d) 0.00047 2.29510 + 137 C 7 dx2y2 Ryd( 3d) 0.00086 1.22825 + 138 C 7 dx2y2 Ryd( 4d) 0.00043 2.33906 + 139 C 7 dz2 Ryd( 3d) 0.00081 1.13516 + 140 C 7 dz2 Ryd( 4d) 0.00051 2.37098 + + 141 C 8 s Cor( 1s) 0.99998 -10.40353 + 142 C 8 s Val( 2s) 0.52680 -0.21266 + 143 C 8 s Ryd( 4s) 0.00109 1.22843 + 144 C 8 s Ryd( 3s) 0.00011 0.55873 + 145 C 8 px Val( 2p) 0.51046 -0.09148 + 146 C 8 px Ryd( 3p) 0.00267 0.92024 + 147 C 8 py Val( 2p) 0.54908 -0.11297 + 148 C 8 py Ryd( 3p) 0.00290 1.03684 + 149 C 8 pz Val( 2p) 0.57494 -0.12907 + 150 C 8 pz Ryd( 3p) 0.00132 1.02980 + 151 C 8 dxy Ryd( 3d) 0.00130 1.39397 + 152 C 8 dxy Ryd( 4d) 0.00038 1.86932 + 153 C 8 dxz Ryd( 3d) 0.00075 1.59782 + 154 C 8 dxz Ryd( 4d) 0.00058 1.98221 + 155 C 8 dyz Ryd( 3d) 0.00080 1.58845 + 156 C 8 dyz Ryd( 4d) 0.00037 1.89116 + 157 C 8 dx2y2 Ryd( 3d) 0.00047 1.48054 + 158 C 8 dx2y2 Ryd( 4d) 0.00023 1.84830 + 159 C 8 dz2 Ryd( 3d) 0.00034 1.44809 + 160 C 8 dz2 Ryd( 4d) 0.00020 1.83619 + + 161 C 9 s Cor( 1s) 0.99998 -10.46309 + 162 C 9 s Val( 2s) 0.37091 -0.01176 + 163 C 9 s Ryd( 4s) 0.00285 0.93533 + 164 C 9 s Ryd( 3s) 0.00022 0.76263 + 165 C 9 px Val( 2p) 0.37266 0.07026 + 166 C 9 px Ryd( 3p) 0.00801 0.83363 + 167 C 9 py Val( 2p) 0.40794 0.05964 + 168 C 9 py Ryd( 3p) 0.00697 0.83766 + 169 C 9 pz Val( 2p) 0.39313 -0.03752 + 170 C 9 pz Ryd( 3p) 0.00276 0.77981 + 171 C 9 dxy Ryd( 4d) 0.00173 2.55942 + 172 C 9 dxy Ryd( 3d) 0.00027 1.07661 + 173 C 9 dxz Ryd( 4d) 0.00124 2.37453 + 174 C 9 dxz Ryd( 3d) 0.00025 0.93486 + 175 C 9 dyz Ryd( 4d) 0.00150 2.32186 + 176 C 9 dyz Ryd( 3d) 0.00033 0.91347 + 177 C 9 dx2y2 Ryd( 4d) 0.00247 2.50408 + 178 C 9 dx2y2 Ryd( 3d) 0.00026 1.02394 + 179 C 9 dz2 Ryd( 4d) 0.00063 2.27379 + 180 C 9 dz2 Ryd( 3d) 0.00020 0.94612 + + 181 C 10 s Cor( 1s) 0.99998 -10.46276 + 182 C 10 s Val( 2s) 0.37110 -0.01134 + 183 C 10 s Ryd( 4s) 0.00276 0.92291 + 184 C 10 s Ryd( 3s) 0.00020 0.78174 + 185 C 10 px Val( 2p) 0.37007 0.12946 + 186 C 10 px Ryd( 3p) 0.01069 0.86017 + 187 C 10 py Val( 2p) 0.40590 -0.00619 + 188 C 10 py Ryd( 3p) 0.00366 0.79380 + 189 C 10 pz Val( 2p) 0.39646 -0.02812 + 190 C 10 pz Ryd( 3p) 0.00310 0.78014 + 191 C 10 dxy Ryd( 4d) 0.00256 2.48630 + 192 C 10 dxy Ryd( 3d) 0.00024 0.99006 + 193 C 10 dxz Ryd( 4d) 0.00235 2.42989 + 194 C 10 dxz Ryd( 3d) 0.00032 0.98858 + 195 C 10 dyz Ryd( 4d) 0.00045 2.30550 + 196 C 10 dyz Ryd( 3d) 0.00022 0.86182 + 197 C 10 dx2y2 Ryd( 4d) 0.00156 2.53761 + 198 C 10 dx2y2 Ryd( 3d) 0.00024 1.06998 + 199 C 10 dz2 Ryd( 4d) 0.00065 2.26667 + 200 C 10 dz2 Ryd( 3d) 0.00022 0.97261 + + 201 H 11 s Val( 1s) 0.38382 0.04044 + 202 H 11 s Ryd( 2s) 0.00047 0.87535 + 203 H 11 px Ryd( 2p) 0.00065 0.85057 + 204 H 11 px Ryd( 3p) 0.00025 2.00357 + 205 H 11 py Ryd( 2p) 0.00027 0.83310 + 206 H 11 py Ryd( 3p) 0.00005 1.82026 + 207 H 11 pz Ryd( 2p) 0.00043 0.77217 + 208 H 11 pz Ryd( 3p) 0.00021 1.89604 + + 209 H 12 s Val( 1s) 0.37613 0.05966 + 210 H 12 s Ryd( 2s) 0.00034 0.83118 + 211 H 12 px Ryd( 2p) 0.00027 0.85593 + 212 H 12 px Ryd( 3p) 0.00009 1.84981 + 213 H 12 py Ryd( 2p) 0.00053 0.85762 + 214 H 12 py Ryd( 3p) 0.00024 2.00590 + 215 H 12 pz Ryd( 2p) 0.00041 0.86479 + 216 H 12 pz Ryd( 3p) 0.00019 1.94374 + + 217 H 13 s Val( 1s) 0.36473 0.05117 + 218 H 13 s Ryd( 2s) 0.00016 0.85971 + 219 H 13 px Ryd( 2p) 0.00061 0.56498 + 220 H 13 px Ryd( 3p) 0.00012 2.07430 + 221 H 13 py Ryd( 2p) 0.00055 0.52708 + 222 H 13 py Ryd( 3p) 0.00032 2.32158 + 223 H 13 pz Ryd( 2p) 0.00071 0.50287 + 224 H 13 pz Ryd( 3p) 0.00010 1.96848 + + 225 H 14 s Val( 1s) 0.37815 0.04884 + 226 H 14 s Ryd( 2s) 0.00044 0.90048 + 227 H 14 px Ryd( 2p) 0.00050 0.79949 + 228 H 14 px Ryd( 3p) 0.00009 1.92918 + 229 H 14 py Ryd( 2p) 0.00069 0.66993 + 230 H 14 py Ryd( 3p) 0.00013 1.97132 + 231 H 14 pz Ryd( 2p) 0.00058 0.78170 + 232 H 14 pz Ryd( 3p) 0.00029 2.14392 + + 233 H 15 s Val( 1s) 0.38421 0.03868 + 234 H 15 s Ryd( 2s) 0.00055 0.90864 + 235 H 15 px Ryd( 2p) 0.00048 0.82932 + 236 H 15 px Ryd( 3p) 0.00014 1.90687 + 237 H 15 py Ryd( 2p) 0.00051 0.78237 + 238 H 15 py Ryd( 3p) 0.00012 2.02436 + 239 H 15 pz Ryd( 2p) 0.00058 0.75235 + 240 H 15 pz Ryd( 3p) 0.00024 2.11500 + + 241 H 16 s Val( 1s) 0.38609 0.03564 + 242 H 16 s Ryd( 2s) 0.00097 0.98430 + 243 H 16 px Ryd( 2p) 0.00171 0.67610 + 244 H 16 px Ryd( 3p) 0.00011 2.11071 + 245 H 16 py Ryd( 2p) 0.00232 0.64182 + 246 H 16 py Ryd( 3p) 0.00022 2.12937 + 247 H 16 pz Ryd( 2p) 0.00084 0.75739 + 248 H 16 pz Ryd( 3p) 0.00021 2.40977 + + 249 H 17 s Val( 1s) 0.36589 0.06620 + 250 H 17 s Ryd( 2s) 0.00050 0.91407 + 251 H 17 px Ryd( 2p) 0.00086 0.70769 + 252 H 17 px Ryd( 3p) 0.00012 2.06965 + 253 H 17 py Ryd( 2p) 0.00078 0.70794 + 254 H 17 py Ryd( 3p) 0.00033 2.32581 + 255 H 17 pz Ryd( 2p) 0.00043 0.70954 + 256 H 17 pz Ryd( 3p) 0.00007 2.00892 + + 257 H 18 s Val( 1s) 0.37597 0.05990 + 258 H 18 s Ryd( 2s) 0.00038 0.83728 + 259 H 18 px Ryd( 2p) 0.00059 0.75263 + 260 H 18 px Ryd( 3p) 0.00016 1.91910 + 261 H 18 py Ryd( 2p) 0.00022 0.88598 + 262 H 18 py Ryd( 3p) 0.00014 1.98483 + 263 H 18 pz Ryd( 2p) 0.00045 0.84314 + 264 H 18 pz Ryd( 3p) 0.00021 2.01951 + + 265 H 19 s Val( 1s) 0.37729 0.05025 + 266 H 19 s Ryd( 2s) 0.00044 0.89837 + 267 H 19 px Ryd( 2p) 0.00066 0.72410 + 268 H 19 px Ryd( 3p) 0.00013 1.91808 + 269 H 19 py Ryd( 2p) 0.00050 0.76700 + 270 H 19 py Ryd( 3p) 0.00010 1.96134 + 271 H 19 pz Ryd( 2p) 0.00058 0.80017 + 272 H 19 pz Ryd( 3p) 0.00028 2.12917 + + 273 H 20 s Val( 1s) 0.38100 0.07025 + 274 H 20 s Ryd( 2s) 0.00038 0.86673 + 275 H 20 px Ryd( 2p) 0.00073 1.02181 + 276 H 20 px Ryd( 3p) 0.00015 1.78681 + 277 H 20 py Ryd( 2p) 0.00045 0.90605 + 278 H 20 py Ryd( 3p) 0.00014 1.70179 + 279 H 20 pz Ryd( 2p) 0.00031 0.98155 + 280 H 20 pz Ryd( 3p) 0.00019 1.82118 + + 281 H 21 s Val( 1s) 0.38285 0.04727 + 282 H 21 s Ryd( 2s) 0.00044 0.94867 + 283 H 21 px Ryd( 2p) 0.00068 0.68143 + 284 H 21 px Ryd( 3p) 0.00007 2.08939 + 285 H 21 py Ryd( 2p) 0.00052 0.72532 + 286 H 21 py Ryd( 3p) 0.00011 2.14049 + 287 H 21 pz Ryd( 2p) 0.00087 0.59826 + 288 H 21 pz Ryd( 3p) 0.00033 2.35192 + + 289 H 22 s Val( 1s) 0.38415 0.04086 + 290 H 22 s Ryd( 2s) 0.00047 0.87497 + 291 H 22 px Ryd( 2p) 0.00042 0.88238 + 292 H 22 px Ryd( 3p) 0.00015 1.90745 + 293 H 22 py Ryd( 2p) 0.00051 0.80435 + 294 H 22 py Ryd( 3p) 0.00015 1.90326 + 295 H 22 pz Ryd( 2p) 0.00043 0.77539 + 296 H 22 pz Ryd( 3p) 0.00021 1.89132 + + 297 H 23 s Val( 1s) 0.36691 0.06336 + 298 H 23 s Ryd( 2s) 0.00049 0.90346 + 299 H 23 px Ryd( 2p) 0.00085 0.75527 + 300 H 23 px Ryd( 3p) 0.00034 2.33579 + 301 H 23 py Ryd( 2p) 0.00066 0.70126 + 302 H 23 py Ryd( 3p) 0.00010 1.99528 + 303 H 23 pz Ryd( 2p) 0.00041 0.70338 + 304 H 23 pz Ryd( 3p) 0.00007 1.98304 + + 305 H 24 s Val( 1s) 0.36065 0.05859 + 306 H 24 s Ryd( 2s) 0.00014 0.85992 + 307 H 24 px Ryd( 2p) 0.00071 0.57434 + 308 H 24 px Ryd( 3p) 0.00008 2.03371 + 309 H 24 py Ryd( 2p) 0.00081 0.54114 + 310 H 24 py Ryd( 3p) 0.00018 2.12069 + 311 H 24 pz Ryd( 2p) 0.00042 0.49492 + 312 H 24 pz Ryd( 3p) 0.00029 2.27421 + + 313 H 25 s Val( 1s) 0.38383 0.03928 + 314 H 25 s Ryd( 2s) 0.00054 0.90839 + 315 H 25 px Ryd( 2p) 0.00068 0.73711 + 316 H 25 px Ryd( 3p) 0.00012 1.94328 + 317 H 25 py Ryd( 2p) 0.00032 0.87370 + 318 H 25 py Ryd( 3p) 0.00015 1.99557 + 319 H 25 pz Ryd( 2p) 0.00058 0.74950 + 320 H 25 pz Ryd( 3p) 0.00024 2.12285 + + 321 H 26 s Val( 1s) 0.38112 0.06982 + 322 H 26 s Ryd( 2s) 0.00038 0.87513 + 323 H 26 px Ryd( 2p) 0.00062 0.97425 + 324 H 26 px Ryd( 3p) 0.00016 1.80236 + 325 H 26 py Ryd( 2p) 0.00058 0.94115 + 326 H 26 py Ryd( 3p) 0.00013 1.72306 + 327 H 26 pz Ryd( 2p) 0.00029 0.95498 + 328 H 26 pz Ryd( 3p) 0.00019 1.82285 + + 329 Ni 27 s Cor( 1s) 1.00000 -265.30780 + 330 Ni 27 s Cor( 2s) 0.99999 -60.51265 + 331 Ni 27 s Cor( 3s) 0.99999 -14.97859 + 332 Ni 27 s Val( 4s) 0.11276 0.10733 + 333 Ni 27 s Ryd( 5s) 0.00052 0.66206 + 334 Ni 27 px Cor( 2p) 0.99999 -29.49376 + 335 Ni 27 px Cor( 3p) 0.99996 -4.72973 + 336 Ni 27 px Ryd( 5p) 0.00161 1.11370 + 337 Ni 27 px Ryd( 4p) 0.00030 0.45141 + 338 Ni 27 py Cor( 2p) 0.99999 -29.49212 + 339 Ni 27 py Cor( 3p) 0.99996 -4.73141 + 340 Ni 27 py Ryd( 5p) 0.00204 0.91831 + 341 Ni 27 py Ryd( 4p) 0.00032 0.37452 + 342 Ni 27 pz Cor( 2p) 0.99999 -29.49266 + 343 Ni 27 pz Cor( 3p) 0.99996 -4.73357 + 344 Ni 27 pz Ryd( 5p) 0.00134 1.03135 + 345 Ni 27 pz Ryd( 4p) 0.00034 0.36863 + 346 Ni 27 dxy Val( 3d) 0.70059 -0.31463 + 347 Ni 27 dxy Ryd( 4d) 0.00019 1.86845 + 348 Ni 27 dxz Val( 3d) 0.55746 -0.24992 + 349 Ni 27 dxz Ryd( 4d) 0.00021 1.96244 + 350 Ni 27 dyz Val( 3d) 0.54829 -0.24310 + 351 Ni 27 dyz Ryd( 4d) 0.00019 1.87626 + 352 Ni 27 dx2y2 Val( 3d) 0.63063 -0.27988 + 353 Ni 27 dx2y2 Ryd( 4d) 0.00023 1.91583 + 354 Ni 27 dz2 Val( 3d) 0.77161 -0.35275 + 355 Ni 27 dz2 Ryd( 4d) 0.00014 1.81645 + 356 Ni 27 f(0) Ryd( 4f) 0.00002 5.65734 + 357 Ni 27 f(c1) Ryd( 4f) 0.00001 5.66556 + 358 Ni 27 f(s1) Ryd( 4f) 0.00001 5.66424 + 359 Ni 27 f(c2) Ryd( 4f) 0.00003 5.68832 + 360 Ni 27 f(s2) Ryd( 4f) 0.00002 5.67495 + 361 Ni 27 f(c3) Ryd( 4f) 0.00002 5.67717 + 362 Ni 27 f(s3) Ryd( 4f) 0.00000 5.65452 + + 363 N 28 s Cor( 1s) 0.99998 -14.58496 + 364 N 28 s Val( 2s) 0.63805 -0.51126 + 365 N 28 s Ryd( 3s) 0.00237 1.22544 + 366 N 28 s Ryd( 4s) 0.00013 1.83618 + 367 N 28 px Val( 2p) 0.77298 -0.34394 + 368 N 28 px Ryd( 3p) 0.00192 1.45555 + 369 N 28 py Val( 2p) 0.65046 -0.28685 + 370 N 28 py Ryd( 3p) 0.00089 1.60508 + 371 N 28 pz Val( 2p) 0.73831 -0.32542 + 372 N 28 pz Ryd( 3p) 0.00165 1.46772 + 373 N 28 dxy Ryd( 3d) 0.00133 1.33420 + 374 N 28 dxy Ryd( 4d) 0.00035 2.83724 + 375 N 28 dxz Ryd( 3d) 0.00109 1.11406 + 376 N 28 dxz Ryd( 4d) 0.00030 2.78373 + 377 N 28 dyz Ryd( 3d) 0.00150 1.30642 + 378 N 28 dyz Ryd( 4d) 0.00029 2.82307 + 379 N 28 dx2y2 Ryd( 3d) 0.00056 1.23113 + 380 N 28 dx2y2 Ryd( 4d) 0.00031 2.80640 + 381 N 28 dz2 Ryd( 3d) 0.00172 1.20845 + 382 N 28 dz2 Ryd( 4d) 0.00029 2.73543 + + 383 N 29 s Cor( 1s) 0.99998 -14.58424 + 384 N 29 s Val( 2s) 0.63791 -0.51049 + 385 N 29 s Ryd( 3s) 0.00246 1.21377 + 386 N 29 s Ryd( 4s) 0.00013 1.82526 + 387 N 29 px Val( 2p) 0.70811 -0.31056 + 388 N 29 px Ryd( 3p) 0.00118 1.54774 + 389 N 29 py Val( 2p) 0.71330 -0.31720 + 390 N 29 py Ryd( 3p) 0.00159 1.50949 + 391 N 29 pz Val( 2p) 0.74120 -0.32517 + 392 N 29 pz Ryd( 3p) 0.00173 1.46203 + 393 N 29 dxy Ryd( 3d) 0.00081 1.30003 + 394 N 29 dxy Ryd( 4d) 0.00035 2.84940 + 395 N 29 dxz Ryd( 3d) 0.00121 1.17987 + 396 N 29 dxz Ryd( 4d) 0.00030 2.77534 + 397 N 29 dyz Ryd( 3d) 0.00134 1.22928 + 398 N 29 dyz Ryd( 4d) 0.00029 2.83657 + 399 N 29 dx2y2 Ryd( 3d) 0.00105 1.25639 + 400 N 29 dx2y2 Ryd( 4d) 0.00032 2.79506 + 401 N 29 dz2 Ryd( 3d) 0.00175 1.20043 + 402 N 29 dz2 Ryd( 4d) 0.00030 2.73488 + + 403 O 30 s Cor( 1s) 0.99998 -19.32815 + 404 O 30 s Val( 2s) 0.84750 -0.77603 + 405 O 30 s Ryd( 3s) 0.00115 0.79218 + 406 O 30 s Ryd( 4s) 0.00032 2.00013 + 407 O 30 px Val( 2p) 0.81067 -0.36661 + 408 O 30 px Ryd( 4p) 0.00113 1.14852 + 409 O 30 px Ryd( 3p) 0.00010 1.04957 + 410 O 30 py Val( 2p) 0.90378 -0.37529 + 411 O 30 py Ryd( 4p) 0.00290 1.02914 + 412 O 30 py Ryd( 3p) 0.00015 1.09976 + 413 O 30 pz Val( 2p) 0.85944 -0.36266 + 414 O 30 pz Ryd( 4p) 0.00138 0.98623 + 415 O 30 pz Ryd( 3p) 0.00007 0.95300 + 416 O 30 dxy Ryd( 3d) 0.00126 1.62956 + 417 O 30 dxy Ryd( 4d) 0.00014 2.57410 + 418 O 30 dxz Ryd( 3d) 0.00198 1.64007 + 419 O 30 dxz Ryd( 4d) 0.00012 2.62608 + 420 O 30 dyz Ryd( 3d) 0.00142 1.35187 + 421 O 30 dyz Ryd( 4d) 0.00008 2.62157 + 422 O 30 dx2y2 Ryd( 3d) 0.00197 1.58742 + 423 O 30 dx2y2 Ryd( 4d) 0.00018 2.63054 + 424 O 30 dz2 Ryd( 3d) 0.00158 1.38902 + 425 O 30 dz2 Ryd( 4d) 0.00005 2.58320 + + 426 O 31 s Cor( 1s) 0.99998 -19.32802 + 427 O 31 s Val( 2s) 0.84691 -0.77670 + 428 O 31 s Ryd( 3s) 0.00107 0.77256 + 429 O 31 s Ryd( 4s) 0.00032 1.98113 + 430 O 31 px Val( 2p) 0.83974 -0.37622 + 431 O 31 px Ryd( 4p) 0.00211 1.18019 + 432 O 31 px Ryd( 3p) 0.00020 1.11098 + 433 O 31 py Val( 2p) 0.87391 -0.36561 + 434 O 31 py Ryd( 4p) 0.00186 0.97180 + 435 O 31 py Ryd( 3p) 0.00006 1.02952 + 436 O 31 pz Val( 2p) 0.86369 -0.36558 + 437 O 31 pz Ryd( 4p) 0.00148 0.97746 + 438 O 31 pz Ryd( 3p) 0.00008 0.96256 + 439 O 31 dxy Ryd( 3d) 0.00140 1.59286 + 440 O 31 dxy Ryd( 4d) 0.00019 2.64375 + 441 O 31 dxz Ryd( 3d) 0.00165 1.58107 + 442 O 31 dxz Ryd( 4d) 0.00016 2.59069 + 443 O 31 dyz Ryd( 3d) 0.00194 1.46968 + 444 O 31 dyz Ryd( 4d) 0.00006 2.60273 + 445 O 31 dx2y2 Ryd( 3d) 0.00125 1.61483 + 446 O 31 dx2y2 Ryd( 4d) 0.00012 2.53229 + 447 O 31 dz2 Ryd( 3d) 0.00173 1.40486 + 448 O 31 dz2 Ryd( 4d) 0.00004 2.55444 + + 449 O 32 s Cor( 1s) 0.99998 -19.29670 + 450 O 32 s Val( 2s) 0.84770 -0.70730 + 451 O 32 s Ryd( 4s) 0.00065 1.57633 + 452 O 32 s Ryd( 3s) 0.00004 1.22930 + 453 O 32 px Val( 2p) 0.85115 -0.31071 + 454 O 32 px Ryd( 4p) 0.00107 1.03639 + 455 O 32 px Ryd( 3p) 0.00002 0.79531 + 456 O 32 py Val( 2p) 0.82230 -0.31943 + 457 O 32 py Ryd( 4p) 0.00100 1.04746 + 458 O 32 py Ryd( 3p) 0.00002 0.78883 + 459 O 32 pz Val( 2p) 0.80466 -0.28810 + 460 O 32 pz Ryd( 4p) 0.00117 1.02893 + 461 O 32 pz Ryd( 3p) 0.00001 0.81617 + 462 O 32 dxy Ryd( 4d) 0.00256 2.44282 + 463 O 32 dxy Ryd( 3d) 0.00008 1.85480 + 464 O 32 dxz Ryd( 4d) 0.00054 1.90259 + 465 O 32 dxz Ryd( 3d) 0.00001 1.91129 + 466 O 32 dyz Ryd( 4d) 0.00190 2.06039 + 467 O 32 dyz Ryd( 3d) 0.00005 1.87361 + 468 O 32 dx2y2 Ryd( 4d) 0.00224 2.24799 + 469 O 32 dx2y2 Ryd( 3d) 0.00005 1.80361 + 470 O 32 dz2 Ryd( 4d) 0.00092 2.01488 + 471 O 32 dz2 Ryd( 3d) 0.00004 1.93980 + + 472 O 33 s Cor( 1s) 0.99998 -19.29637 + 473 O 33 s Val( 2s) 0.84796 -0.70728 + 474 O 33 s Ryd( 4s) 0.00065 1.57157 + 475 O 33 s Ryd( 3s) 0.00004 1.22581 + 476 O 33 px Val( 2p) 0.80331 -0.32390 + 477 O 33 px Ryd( 4p) 0.00048 1.03006 + 478 O 33 px Ryd( 3p) 0.00003 0.76314 + 479 O 33 py Val( 2p) 0.85392 -0.30089 + 480 O 33 py Ryd( 4p) 0.00148 1.02717 + 481 O 33 py Ryd( 3p) 0.00001 0.82193 + 482 O 33 pz Val( 2p) 0.82011 -0.29183 + 483 O 33 pz Ryd( 4p) 0.00126 1.02299 + 484 O 33 pz Ryd( 3p) 0.00001 0.82465 + 485 O 33 dxy Ryd( 4d) 0.00225 2.18796 + 486 O 33 dxy Ryd( 3d) 0.00004 1.78971 + 487 O 33 dxz Ryd( 4d) 0.00230 2.16474 + 488 O 33 dxz Ryd( 3d) 0.00004 1.80752 + 489 O 33 dyz Ryd( 4d) 0.00011 1.80919 + 490 O 33 dyz Ryd( 3d) 0.00001 1.97981 + 491 O 33 dx2y2 Ryd( 4d) 0.00256 2.47768 + 492 O 33 dx2y2 Ryd( 3d) 0.00009 1.86842 + 493 O 33 dz2 Ryd( 4d) 0.00095 2.00776 + 494 O 33 dz2 Ryd( 3d) 0.00004 1.94350 + + 495 O 34 s Cor( 1s) 0.99999 -19.41560 + 496 O 34 s Val( 2s) 0.87499 -0.92413 + 497 O 34 s Ryd( 4s) 0.00057 1.76837 + 498 O 34 s Ryd( 3s) 0.00007 0.81586 + 499 O 34 px Val( 2p) 0.81262 -0.42294 + 500 O 34 px Ryd( 4p) 0.00152 1.23211 + 501 O 34 px Ryd( 3p) 0.00003 0.53725 + 502 O 34 py Val( 2p) 0.87087 -0.44740 + 503 O 34 py Ryd( 4p) 0.00107 1.12304 + 504 O 34 py Ryd( 3p) 0.00003 0.54111 + 505 O 34 pz Val( 2p) 0.91733 -0.46756 + 506 O 34 pz Ryd( 4p) 0.00120 1.17116 + 507 O 34 pz Ryd( 3p) 0.00004 0.49924 + 508 O 34 dxy Ryd( 3d) 0.00130 1.87092 + 509 O 34 dxy Ryd( 4d) 0.00025 2.09884 + 510 O 34 dxz Ryd( 3d) 0.00103 2.02686 + 511 O 34 dxz Ryd( 4d) 0.00031 2.16088 + 512 O 34 dyz Ryd( 3d) 0.00169 1.81316 + 513 O 34 dyz Ryd( 4d) 0.00021 2.13078 + 514 O 34 dx2y2 Ryd( 3d) 0.00112 2.27146 + 515 O 34 dx2y2 Ryd( 4d) 0.00028 2.07167 + 516 O 34 dz2 Ryd( 3d) 0.00064 1.76817 + 517 O 34 dz2 Ryd( 4d) 0.00009 2.17397 + + 518 H 35 s Val( 1s) 0.23490 0.18245 + 519 H 35 s Ryd( 2s) 0.00032 0.75177 + 520 H 35 px Ryd( 3p) 0.00087 2.71900 + 521 H 35 px Ryd( 2p) 0.00013 0.71861 + 522 H 35 py Ryd( 3p) 0.00030 2.09348 + 523 H 35 py Ryd( 2p) 0.00008 0.56611 + 524 H 35 pz Ryd( 3p) 0.00040 2.22198 + 525 H 35 pz Ryd( 2p) 0.00021 0.62971 + + 526 H 36 s Val( 1s) 0.23402 0.18272 + 527 H 36 s Ryd( 2s) 0.00037 0.75016 + 528 H 36 px Ryd( 3p) 0.00039 2.22097 + 529 H 36 px Ryd( 2p) 0.00013 0.57752 + 530 H 36 py Ryd( 3p) 0.00082 2.60337 + 531 H 36 py Ryd( 2p) 0.00014 0.73375 + 532 H 36 pz Ryd( 3p) 0.00035 2.18329 + 533 H 36 pz Ryd( 2p) 0.00020 0.64528 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + C 1 -0.11609 0.99997 2.10484 0.01127 3.11609 + C 2 -0.17407 0.99998 2.16075 0.01334 3.17407 + C 3 -0.23854 0.99997 2.23010 0.00847 3.23854 + C 4 -0.11564 0.99997 2.10447 0.01120 3.11564 + C 5 -0.12387 0.99997 2.11240 0.01150 3.12387 + C 6 -0.23507 0.99997 2.22333 0.01176 3.23507 + C 7 -0.12479 0.99997 2.11308 0.01173 3.12479 + C 8 -0.17476 0.99998 2.16128 0.01350 3.17476 + C 9 0.42570 0.99998 1.54464 0.02968 2.57430 + C 10 0.42727 0.99998 1.54353 0.02922 2.57273 + H 11 0.11385 0.00000 0.38382 0.00233 0.38615 + H 12 0.12181 0.00000 0.37613 0.00206 0.37819 + H 13 0.13271 0.00000 0.36473 0.00257 0.36729 + H 14 0.11914 0.00000 0.37815 0.00272 0.38086 + H 15 0.11316 0.00000 0.38421 0.00264 0.38684 + H 16 0.10753 0.00000 0.38609 0.00638 0.39247 + H 17 0.13103 0.00000 0.36589 0.00309 0.36897 + H 18 0.12187 0.00000 0.37597 0.00216 0.37813 + H 19 0.12002 0.00000 0.37729 0.00269 0.37998 + H 20 0.11665 0.00000 0.38100 0.00236 0.38335 + H 21 0.11413 0.00000 0.38285 0.00302 0.38587 + H 22 0.11352 0.00000 0.38415 0.00234 0.38648 + H 23 0.13016 0.00000 0.36691 0.00292 0.36984 + H 24 0.13672 0.00000 0.36065 0.00263 0.36328 + H 25 0.11354 0.00000 0.38383 0.00262 0.38646 + H 26 0.11651 0.00000 0.38112 0.00236 0.38349 + Ni 27 1.67128 8.99985 3.32133 0.00754 12.32872 + N 28 -0.31448 0.99998 2.79979 0.01472 3.81448 + N 29 -0.31530 0.99998 2.80052 0.01480 3.81530 + O 30 -0.43736 0.99998 3.42139 0.01598 4.43736 + O 31 -0.43995 0.99998 3.42425 0.01572 4.43995 + O 32 -0.33816 0.99998 3.32581 0.01237 4.33816 + O 33 -0.33764 0.99998 3.32529 0.01237 4.33764 + O 34 -0.48723 0.99999 3.47581 0.01144 4.48723 + H 35 0.26279 0.00000 0.23490 0.00230 0.23721 + H 36 0.26357 0.00000 0.23402 0.00241 0.23643 + ==================================================================== + * Total * 1.00000 25.99947 52.69433 0.30620 79.00000 + + Natural Population + --------------------------------------------------------- + Core 25.99947 ( 99.9980% of 26) + Valence 52.69433 ( 99.4233% of 53) + Natural Minimal Basis 78.69380 ( 99.6124% of 79) + Natural Rydberg Basis 0.30620 ( 0.3876% of 79) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 0.50)2p( 1.61)3p( 0.01) + C 2 [core]2s( 0.53)2p( 1.63)3p( 0.01) + C 3 [core]2s( 0.51)2p( 1.72) + C 4 [core]2s( 0.50)2p( 1.60)3p( 0.01) + C 5 [core]2s( 0.50)2p( 1.61)3p( 0.01) + C 6 [core]2s( 0.52)2p( 1.71)3p( 0.01) + C 7 [core]2s( 0.50)2p( 1.61)3p( 0.01) + C 8 [core]2s( 0.53)2p( 1.63)3p( 0.01) + C 9 [core]2s( 0.37)2p( 1.17)3p( 0.02)4d( 0.01) + C 10 [core]2s( 0.37)2p( 1.17)3p( 0.02)4d( 0.01) + H 11 1s( 0.38) + H 12 1s( 0.38) + H 13 1s( 0.36) + H 14 1s( 0.38) + H 15 1s( 0.38) + H 16 1s( 0.39) + H 17 1s( 0.37) + H 18 1s( 0.38) + H 19 1s( 0.38) + H 20 1s( 0.38) + H 21 1s( 0.38) + H 22 1s( 0.38) + H 23 1s( 0.37) + H 24 1s( 0.36) + H 25 1s( 0.38) + H 26 1s( 0.38) + Ni 27 [core]4s( 0.11)3d( 3.21) + N 28 [core]2s( 0.64)2p( 2.16)3d( 0.01) + N 29 [core]2s( 0.64)2p( 2.16)3d( 0.01) + O 30 [core]2s( 0.85)2p( 2.57)3d( 0.01)4p( 0.01) + O 31 [core]2s( 0.85)2p( 2.58)3d( 0.01)4p( 0.01) + O 32 [core]2s( 0.85)2p( 2.48)4d( 0.01) + O 33 [core]2s( 0.85)2p( 2.48)4d( 0.01) + O 34 [core]2s( 0.87)2p( 2.60)3d( 0.01) + H 35 1s( 0.23) + H 36 1s( 0.23) + + + NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 0.95 77.02222 1.97778 26 38 0 15 6 4 + 2 2 0.93 77.84926 1.15074 26 38 0 15 4 2 + 3 2 0.92 77.84926 1.15074 26 38 0 15 4 2 + Search terminated after considering 100000 bonding patterns + 4 2 0.91 77.84926 1.15074 26 38 0 15 4 2 + 5 2 0.90 77.70055 1.29945 26 36 0 17 2 4 + 6 2 0.86 77.70055 1.29945 26 36 0 17 2 4 + 7 2 0.85 77.74079 1.25921 26 36 0 17 0 4 + 8 2 0.76 77.27299 1.72701 26 34 0 19 0 6 + 9 3 0.93 77.84926 1.15074 26 38 0 15 4 2 + 10 2 0.93 77.84926 1.15074 26 38 0 15 4 2 + ---------------------------------------------------------------------------- + + Strongly delocalized structure accepted + + The molecular units found in the alpha and beta manifolds are inequivalent. + For labelling purposes, the molecular units of the beta system will be used. + + ------------------------------------------------------- + Core 25.99947 ( 99.998% of 26) + Valence Lewis 51.84980 ( 97.830% of 53) + ================== ============================= + Total Lewis 77.84926 ( 98.543% of 79) + ----------------------------------------------------- + Valence non-Lewis 0.96100 ( 1.216% of 79) + Rydberg non-Lewis 0.18974 ( 0.240% of 79) + ================== ============================= + Total non-Lewis 1.15074 ( 1.457% of 79) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (0.99997) CR ( 1) C 1 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. (0.99998) CR ( 1) C 2 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 3. (0.99997) CR ( 1) C 3 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 4. (0.99997) CR ( 1) C 4 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 5. (0.99997) CR ( 1) C 5 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 6. (0.99997) CR ( 1) C 6 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 7. (0.99997) CR ( 1) C 7 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 8. (0.99998) CR ( 1) C 8 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 9. (0.99998) CR ( 1) C 9 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 10. (0.99998) CR ( 1) C 10 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 11. (1.00000) CR ( 1)Ni 27 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 12. (0.99999) CR ( 2)Ni 27 s(100.00%) + 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 13. (0.99999) CR ( 3)Ni 27 s(100.00%) + 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 14. (0.99999) CR ( 4)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 15. (0.99996) CR ( 5)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 16. (0.99999) CR ( 6)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 17. (0.99996) CR ( 7)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 18. (0.99999) CR ( 8)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 19. (0.99996) CR ( 9)Ni 27 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 20. (0.99998) CR ( 1) N 28 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 21. (0.99998) CR ( 1) N 29 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 22. (0.99998) CR ( 1) O 30 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 23. (0.99998) CR ( 1) O 31 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 24. (0.99998) CR ( 1) O 32 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 25. (0.99998) CR ( 1) O 33 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 26. (0.99999) CR ( 1) O 34 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 27. (0.99548) LP ( 1)Ni 27 s( 0.02%)p 0.21( 0.01%)d99.99( 99.97%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0155 0.0003 + 0.0000 0.0000 0.0036 -0.0019 0.0000 + 0.0000 -0.0053 0.0006 0.0000 0.0000 + 0.0019 0.0011 0.5731 0.0043 0.5027 + 0.0030 -0.5599 -0.0046 0.3241 0.0023 + 0.0038 -0.0002 0.0000 -0.0003 0.0002 + 0.0000 -0.0001 -0.0001 0.0002 + 28. (0.99532) LP ( 2)Ni 27 s( 0.17%)p 0.03( 0.00%)d99.99( 99.82%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0415 -0.0014 + 0.0000 0.0000 -0.0033 -0.0007 0.0000 + 0.0000 0.0003 -0.0026 0.0000 0.0000 + 0.0043 0.0030 0.4939 0.0039 -0.4697 + -0.0040 -0.2945 -0.0035 -0.6572 -0.0052 + 0.1220 0.0003 0.0000 0.0001 -0.0001 + 0.0001 -0.0001 -0.0002 -0.0001 + 29. (0.99385) LP ( 3)Ni 27 s( 0.17%)p 0.17( 0.03%)d99.99( 99.80%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0412 -0.0061 + 0.0000 0.0000 0.0062 -0.0005 0.0000 + 0.0000 0.0149 -0.0022 0.0000 0.0000 + -0.0035 0.0035 0.3023 0.0034 0.1448 + 0.0015 0.3295 0.0034 -0.1815 -0.0022 + -0.8626 -0.0087 0.0002 -0.0001 -0.0001 + 0.0001 -0.0001 0.0001 0.0000 + 30. (0.90441) LP ( 1) N 28 s( 8.81%)p10.34( 91.13%)d 0.01( 0.06%) + 0.0000 0.2950 0.0325 0.0001 -0.7236 + -0.0254 0.0406 -0.0027 0.6205 0.0209 + 0.0037 0.0000 -0.0165 0.0111 -0.0004 + -0.0009 0.0094 -0.0064 0.0069 -0.0021 + 31. (0.90621) LP ( 1) N 29 s( 8.73%)p10.45( 91.22%)d 0.01( 0.05%) + 0.0000 0.2936 0.0331 -0.0002 0.4590 + 0.0132 -0.5523 -0.0216 0.6288 0.0212 + -0.0070 0.0060 0.0099 -0.0077 -0.0119 + 0.0083 -0.0056 0.0018 0.0068 -0.0023 + 32. (0.97712) LP ( 1) O 30 s( 44.45%)p 1.25( 55.39%)d 0.00( 0.15%) + 0.0000 0.6667 0.0089 -0.0045 -0.5042 + 0.0068 0.0038 -0.3470 0.0001 0.0032 + 0.4234 -0.0021 -0.0043 -0.0228 0.0033 + 0.0260 0.0014 0.0155 -0.0019 -0.0088 + -0.0033 -0.0003 -0.0001 + 33. (0.85382) LP ( 2) O 30 s( 1.82%)p53.76( 97.91%)d 0.15( 0.27%) + 0.0000 0.1349 -0.0006 -0.0029 0.5890 + -0.0025 -0.0010 0.3005 0.0010 -0.0036 + 0.7361 0.0011 -0.0011 0.0234 -0.0036 + 0.0070 0.0014 0.0101 -0.0063 0.0157 + 0.0065 -0.0407 -0.0016 + 34. (0.97645) LP ( 1) O 31 s( 43.21%)p 1.31( 56.64%)d 0.00( 0.15%) + 0.0000 0.6573 0.0087 -0.0046 0.0238 + -0.0038 -0.0001 -0.5663 0.0045 0.0045 + 0.4949 -0.0022 -0.0054 0.0011 0.0044 + -0.0038 -0.0030 0.0315 -0.0002 0.0204 + -0.0023 -0.0064 0.0000 + 35. (0.85034) LP ( 2) O 31 s( 3.10%)p31.19( 96.63%)d 0.09( 0.27%) + 0.0000 0.1760 -0.0020 -0.0036 -0.1112 + 0.0032 -0.0027 0.7478 -0.0011 -0.0034 + 0.6282 0.0025 -0.0006 -0.0086 -0.0086 + 0.0055 -0.0047 -0.0030 -0.0022 -0.0265 + 0.0020 -0.0420 -0.0004 + 36. (0.98770) LP ( 1) O 32 s( 56.42%)p 0.77( 43.49%)d 0.00( 0.09%) + 0.0000 0.7511 0.0120 -0.0004 0.3328 + -0.0024 0.0004 -0.5690 0.0045 -0.0002 + 0.0199 -0.0004 0.0002 0.0221 0.0016 + 0.0009 0.0001 0.0025 -0.0001 0.0124 + 0.0005 0.0157 0.0007 + 37. (0.93129) LP ( 2) O 32 s( 0.07%)p99.99( 99.71%)d 3.45( 0.23%) + 0.0000 0.0256 -0.0016 0.0013 0.7054 + 0.0122 -0.0001 0.4265 0.0089 0.0004 + -0.5632 -0.0095 -0.0004 0.0187 -0.0019 + 0.0101 0.0007 -0.0250 0.0029 -0.0343 + 0.0027 -0.0010 0.0008 + 38. (0.98782) LP ( 1) O 33 s( 56.48%)p 0.77( 43.43%)d 0.00( 0.09%) + 0.0000 0.7514 0.0120 -0.0003 -0.6527 + 0.0049 -0.0003 -0.0749 0.0007 0.0002 + 0.0515 -0.0007 0.0002 -0.0057 0.0000 + 0.0039 0.0000 0.0026 0.0000 -0.0248 + -0.0017 0.0152 0.0007 + 39. (0.93131) LP ( 2) O 33 s( 0.06%)p99.99( 99.71%)d 3.58( 0.23%) + 0.0000 0.0251 -0.0016 0.0014 -0.1088 + -0.0006 0.0004 0.7644 0.0141 0.0004 + -0.6330 -0.0108 -0.0005 0.0352 -0.0028 + -0.0290 0.0021 -0.0092 0.0027 -0.0091 + 0.0010 0.0020 0.0004 + 40. (0.99819) LP ( 1) O 34 s( 37.56%)p 1.66( 62.29%)d 0.00( 0.15%) + 0.0000 0.6128 -0.0070 -0.0036 0.4398 + 0.0104 -0.0022 0.6545 0.0150 -0.0031 + -0.0259 0.0045 -0.0021 -0.0302 0.0057 + 0.0065 -0.0009 0.0103 -0.0013 0.0129 + -0.0023 0.0142 -0.0027 + 41. (0.95836) LP ( 2) O 34 s( 11.27%)p 7.86( 88.56%)d 0.01( 0.17%) + 0.0000 0.3354 -0.0159 0.0040 -0.2039 + -0.0083 -0.0016 -0.2117 -0.0103 -0.0023 + -0.8933 -0.0312 -0.0024 0.0111 -0.0035 + 0.0188 -0.0062 0.0296 -0.0087 -0.0027 + 0.0010 -0.0135 -0.0017 + 42. (0.99014) BD ( 1) C 1- C 3 + ( 50.04%) 0.7074* C 1 s( 29.22%)p 2.42( 70.62%)d 0.01( 0.16%) + 0.0000 0.5405 -0.0038 -0.0014 -0.5644 + 0.0246 0.4615 0.0092 -0.4171 0.0010 + -0.0172 -0.0104 0.0242 0.0083 -0.0103 + -0.0074 0.0167 0.0007 -0.0105 -0.0009 + ( 49.96%) 0.7068* C 3 s( 27.50%)p 2.63( 72.31%)d 0.01( 0.19%) + 0.0000 0.5244 -0.0025 -0.0023 0.5307 + 0.0222 -0.5110 0.0092 0.4239 -0.0078 + -0.0214 -0.0081 0.0186 0.0077 -0.0301 + -0.0059 -0.0080 0.0010 0.0011 -0.0029 + 43. (0.99054) BD ( 1) C 1- H 11 + ( 61.92%) 0.7869* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) + 0.0000 0.4930 0.0072 -0.0003 0.7278 + 0.0022 -0.1059 0.0183 -0.4634 0.0124 + 0.0008 -0.0048 0.0004 -0.0213 -0.0016 + 0.0023 -0.0062 0.0144 0.0067 -0.0015 + ( 38.08%) 0.6171* H 11 s( 99.78%)p 0.00( 0.22%) + 0.9989 -0.0046 -0.0340 -0.0227 0.0003 + 0.0022 0.0158 0.0153 + 44. (0.98914) BD ( 1) C 1- H 19 + ( 62.25%) 0.7890* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) + 0.0000 0.4844 0.0008 0.0026 0.2111 + 0.0114 0.3772 0.0019 0.7599 -0.0128 + -0.0098 0.0045 -0.0043 0.0083 -0.0022 + 0.0164 -0.0009 -0.0044 0.0001 0.0179 + ( 37.75%) 0.6144* H 19 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0026 -0.0146 -0.0071 -0.0170 + -0.0128 -0.0321 -0.0244 + 45. (0.99101) BD ( 1) C 1- N 28 + ( 36.62%) 0.6051* C 1 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) + 0.0000 0.4791 -0.0107 -0.0026 -0.3247 + -0.0178 -0.7934 -0.0214 0.1799 0.0181 + 0.0182 0.0185 0.0034 -0.0059 -0.0044 + -0.0119 -0.0152 -0.0187 -0.0181 -0.0127 + ( 63.38%) 0.7961* N 28 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.18%) + 0.0000 0.5660 -0.0127 -0.0008 0.1728 + 0.0015 0.7958 -0.0183 -0.1186 -0.0083 + 0.0250 0.0093 0.0036 -0.0032 -0.0273 + -0.0054 -0.0124 -0.0070 -0.0104 -0.0049 + 46. (0.99026) BD ( 1) C 2- C 10 + ( 55.18%) 0.7429* C 2 s( 25.14%)p 2.97( 74.65%)d 0.01( 0.21%) + 0.0000 0.5013 0.0123 -0.0007 -0.3306 + 0.0019 -0.6670 0.0305 0.4374 -0.0034 + 0.0111 0.0053 -0.0164 -0.0001 -0.0258 + -0.0050 -0.0312 0.0007 -0.0014 0.0000 + ( 44.82%) 0.6694* C 10 s( 33.59%)p 1.97( 66.25%)d 0.00( 0.16%) + 0.0000 0.5781 0.0407 -0.0032 0.2988 + -0.0131 0.5912 0.0075 -0.4727 0.0032 + 0.0185 -0.0132 -0.0158 0.0151 -0.0159 + 0.0040 -0.0129 0.0113 0.0027 -0.0049 + 47. (0.98590) BD ( 1) C 2- H 12 + ( 62.12%) 0.7882* C 2 s( 24.53%)p 3.07( 75.38%)d 0.00( 0.09%) + 0.0000 0.4952 -0.0074 0.0012 0.1792 + -0.0208 0.6452 0.0054 0.5522 -0.0011 + 0.0100 0.0069 0.0074 0.0037 -0.0022 + 0.0232 0.0060 -0.0112 0.0011 0.0038 + ( 37.88%) 0.6155* H 12 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0014 0.0025 -0.0041 -0.0283 + -0.0199 -0.0249 -0.0167 + 48. (0.99156) BD ( 1) C 2- H 20 + ( 62.18%) 0.7886* C 2 s( 26.77%)p 2.73( 73.17%)d 0.00( 0.06%) + 0.0000 0.5174 -0.0003 0.0012 -0.5478 + -0.0177 0.2677 0.0141 -0.5994 0.0140 + 0.0006 -0.0078 0.0021 0.0180 0.0014 + -0.0088 -0.0007 0.0082 0.0058 0.0049 + ( 37.82%) 0.6149* H 20 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0032 0.0324 0.0174 -0.0149 + -0.0075 0.0189 0.0178 + 49. (0.98978) BD ( 1) C 2- N 29 + ( 35.80%) 0.5983* C 2 s( 23.52%)p 3.24( 76.27%)d 0.01( 0.22%) + 0.0000 0.4847 -0.0134 -0.0059 0.7445 + 0.0328 -0.2540 -0.0156 -0.3774 -0.0060 + -0.0162 -0.0112 -0.0251 -0.0160 0.0121 + 0.0045 0.0173 0.0162 -0.0115 -0.0058 + ( 64.20%) 0.8012* N 29 s( 30.08%)p 2.32( 69.77%)d 0.00( 0.15%) + 0.0000 0.5483 -0.0121 0.0012 -0.6965 + 0.0078 0.1892 -0.0011 0.4201 -0.0158 + -0.0120 -0.0088 -0.0139 -0.0066 0.0091 + 0.0040 0.0156 0.0084 -0.0238 -0.0049 + 50. (0.99019) BD ( 1) C 3- C 4 + ( 49.95%) 0.7068* C 3 s( 27.52%)p 2.63( 72.28%)d 0.01( 0.19%) + 0.0000 0.5246 -0.0027 -0.0023 -0.7302 + -0.0059 0.1243 0.0232 0.4166 -0.0079 + 0.0012 -0.0034 -0.0350 -0.0092 -0.0028 + 0.0026 0.0232 0.0076 0.0006 -0.0030 + ( 50.05%) 0.7074* C 4 s( 29.24%)p 2.41( 70.60%)d 0.01( 0.16%) + 0.0000 0.5407 -0.0039 -0.0013 0.7103 + -0.0073 -0.1813 0.0252 -0.4098 0.0008 + -0.0211 -0.0038 -0.0221 -0.0109 0.0131 + 0.0023 0.0117 0.0100 -0.0110 -0.0011 + 51. (0.98435) BD ( 1) C 3- H 13 + ( 63.14%) 0.7946* C 3 s( 22.08%)p 3.53( 77.83%)d 0.00( 0.09%) + 0.0000 0.4699 -0.0036 0.0036 0.3929 + -0.0050 0.7781 -0.0101 -0.1347 -0.0138 + -0.0068 0.0180 0.0030 -0.0018 0.0059 + -0.0037 0.0049 -0.0132 0.0030 -0.0150 + ( 36.86%) 0.6071* H 13 s( 99.76%)p 0.00( 0.24%) + 0.9988 -0.0016 -0.0158 -0.0142 -0.0310 + -0.0280 0.0134 0.0051 + 52. (0.98726) BD ( 1) C 3- H 21 + ( 61.72%) 0.7856* C 3 s( 22.77%)p 3.39( 77.15%)d 0.00( 0.08%) + 0.0000 0.4771 0.0065 -0.0002 -0.1668 + 0.0116 -0.3404 0.0229 -0.7919 -0.0098 + 0.0048 0.0030 0.0062 0.0065 0.0121 + 0.0133 -0.0036 -0.0023 -0.0096 0.0172 + ( 38.28%) 0.6187* H 21 s( 99.74%)p 0.00( 0.26%) + 0.9987 -0.0026 0.0006 0.0043 0.0016 + 0.0088 0.0407 0.0283 + 53. (0.98917) BD ( 1) C 4- H 14 + ( 62.16%) 0.7884* C 4 s( 23.42%)p 3.27( 76.50%)d 0.00( 0.08%) + 0.0000 0.4839 0.0009 0.0026 0.1712 + -0.0047 0.3948 0.0102 0.7613 -0.0129 + -0.0019 0.0053 0.0007 0.0080 -0.0048 + 0.0165 0.0098 -0.0031 0.0003 0.0179 + ( 37.84%) 0.6151* H 14 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0026 -0.0050 -0.0060 -0.0219 + -0.0134 -0.0315 -0.0246 + 54. (0.99062) BD ( 1) C 4- H 22 + ( 61.90%) 0.7868* C 4 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.08%) + 0.0000 0.4931 0.0072 -0.0005 -0.5124 + 0.0131 0.5227 0.0127 -0.4688 0.0120 + 0.0062 -0.0150 -0.0020 0.0146 -0.0004 + -0.0161 0.0011 0.0001 0.0067 -0.0013 + ( 38.10%) 0.6173* H 22 s( 99.78%)p 0.00( 0.22%) + 0.9989 -0.0045 0.0205 0.0151 -0.0270 + -0.0170 0.0160 0.0154 + 55. (0.99095) BD ( 1) C 4- N 29 + ( 36.67%) 0.6056* C 4 s( 22.97%)p 3.35( 76.84%)d 0.01( 0.20%) + 0.0000 0.4791 -0.0106 -0.0025 -0.4481 + -0.0071 -0.7316 -0.0264 0.1769 0.0181 + 0.0199 0.0235 -0.0052 -0.0061 0.0001 + -0.0117 -0.0127 -0.0120 -0.0182 -0.0128 + ( 63.33%) 0.7958* N 29 s( 31.87%)p 2.13( 67.94%)d 0.01( 0.19%) + 0.0000 0.5644 -0.0124 -0.0008 0.5391 + -0.0156 0.6118 -0.0096 -0.1184 -0.0084 + 0.0197 0.0094 -0.0243 -0.0026 -0.0135 + -0.0058 -0.0200 -0.0068 -0.0109 -0.0048 + 56. (0.99005) BD ( 1) C 5- C 6 + ( 50.00%) 0.7071* C 5 s( 28.58%)p 2.49( 71.21%)d 0.01( 0.21%) + 0.0000 0.5346 -0.0022 -0.0015 0.4677 + -0.0175 -0.7016 -0.0088 0.0255 -0.0123 + -0.0319 -0.0159 0.0134 0.0008 -0.0086 + -0.0020 -0.0040 -0.0065 -0.0194 -0.0108 + ( 50.00%) 0.7071* C 6 s( 27.40%)p 2.64( 72.40%)d 0.01( 0.20%) + 0.0000 0.5234 -0.0037 -0.0033 -0.4177 + -0.0196 0.7405 -0.0040 -0.0234 -0.0128 + -0.0204 -0.0118 0.0001 0.0003 0.0037 + 0.0002 -0.0282 -0.0059 -0.0242 -0.0065 + 57. (0.99029) BD ( 1) C 5- H 15 + ( 61.77%) 0.7859* C 5 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.09%) + 0.0000 0.4974 0.0049 0.0007 0.1705 + -0.0277 0.4674 -0.0085 -0.7095 -0.0066 + 0.0052 0.0060 -0.0059 -0.0075 0.0070 + -0.0184 0.0022 -0.0053 -0.0107 0.0129 + ( 38.23%) 0.6183* H 15 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0033 0.0028 -0.0031 -0.0179 + -0.0133 0.0340 0.0243 + 58. (0.98960) BD ( 1) C 5- H 23 + ( 63.20%) 0.7950* C 5 s( 24.18%)p 3.13( 75.72%)d 0.00( 0.10%) + 0.0000 0.4917 -0.0004 0.0037 -0.8485 + 0.0109 -0.1907 0.0080 0.0144 -0.0218 + -0.0061 0.0118 -0.0075 -0.0030 -0.0008 + 0.0005 -0.0105 0.0192 0.0088 -0.0129 + ( 36.80%) 0.6066* H 23 s( 99.75%)p 0.00( 0.25%) + 0.9987 -0.0025 0.0389 0.0289 0.0083 + 0.0078 0.0063 0.0013 + 59. (0.98967) BD ( 1) C 5- N 29 + ( 36.93%) 0.6077* C 5 s( 22.44%)p 3.45( 77.37%)d 0.01( 0.19%) + 0.0000 0.4736 -0.0073 -0.0062 0.1731 + 0.0009 0.5001 0.0113 0.7022 0.0237 + 0.0085 0.0080 0.0062 0.0093 0.0186 + 0.0288 -0.0033 -0.0079 0.0101 0.0174 + ( 63.07%) 0.7942* N 29 s( 29.41%)p 2.39( 70.39%)d 0.01( 0.20%) + 0.0000 0.5423 -0.0061 -0.0010 -0.1052 + 0.0013 -0.5302 0.0131 -0.6414 0.0083 + 0.0123 0.0033 0.0111 0.0040 0.0291 + 0.0082 0.0002 -0.0012 0.0274 0.0075 + 60. (0.99000) BD ( 1) C 6- C 7 + ( 50.00%) 0.7071* C 6 s( 27.36%)p 2.65( 72.44%)d 0.01( 0.20%) + 0.0000 0.5230 -0.0035 -0.0034 0.8440 + 0.0083 0.1067 -0.0180 -0.0146 -0.0127 + 0.0210 0.0022 0.0035 0.0002 0.0024 + 0.0004 0.0277 0.0130 -0.0241 -0.0064 + ( 50.00%) 0.7071* C 7 s( 28.60%)p 2.49( 71.19%)d 0.01( 0.21%) + 0.0000 0.5348 -0.0023 -0.0017 -0.8422 + 0.0030 -0.0415 -0.0190 0.0184 -0.0125 + -0.0057 0.0014 -0.0143 -0.0022 0.0056 + -0.0004 0.0313 0.0184 -0.0192 -0.0115 + 61. (0.97738) BD ( 1) C 6- H 16 + ( 60.96%) 0.7808* C 6 s( 21.75%)p 3.59( 78.09%)d 0.01( 0.16%) + 0.0000 0.4661 0.0149 0.0021 -0.2216 + -0.0143 -0.4311 -0.0299 0.7375 -0.0311 + -0.0074 0.0034 0.0041 -0.0088 0.0097 + -0.0175 0.0053 -0.0022 0.0297 0.0115 + ( 39.04%) 0.6248* H 16 s( 99.53%)p 0.00( 0.47%) + 0.9977 -0.0024 0.0260 0.0096 0.0542 + 0.0194 -0.0153 -0.0193 + 62. (0.98551) BD ( 1) C 6- H 24 + ( 63.73%) 0.7983* C 6 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) + 0.0000 0.4833 -0.0074 0.0037 -0.2474 + -0.0029 -0.5021 -0.0053 -0.6722 0.0160 + -0.0071 0.0059 -0.0052 0.0096 -0.0109 + 0.0201 0.0053 -0.0046 -0.0038 0.0127 + ( 36.27%) 0.6023* H 24 s( 99.75%)p 0.00( 0.25%) + 0.9987 -0.0019 0.0138 0.0089 0.0277 + 0.0184 0.0227 0.0251 + 63. (0.98937) BD ( 1) C 7- H 17 + ( 63.30%) 0.7956* C 7 s( 24.22%)p 3.13( 75.68%)d 0.00( 0.10%) + 0.0000 0.4921 0.0000 0.0039 0.3519 + 0.0003 -0.7948 0.0134 0.0240 -0.0229 + 0.0091 -0.0146 0.0042 0.0024 -0.0069 + -0.0028 0.0094 -0.0165 0.0098 -0.0125 + ( 36.70%) 0.6058* H 17 s( 99.74%)p 0.00( 0.26%) + 0.9987 -0.0025 -0.0167 -0.0113 0.0364 + 0.0283 0.0068 0.0011 + 64. (0.99032) BD ( 1) C 7- H 25 + ( 61.80%) 0.7861* C 7 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) + 0.0000 0.4978 0.0045 0.0007 0.2807 + 0.0098 0.4104 -0.0274 -0.7093 -0.0061 + -0.0008 0.0069 0.0100 -0.0104 0.0007 + -0.0169 -0.0054 -0.0041 -0.0117 0.0126 + ( 38.20%) 0.6180* H 25 s( 99.77%)p 0.00( 0.23%) + 0.9989 -0.0032 -0.0164 -0.0091 -0.0081 + -0.0103 0.0339 0.0243 + 65. (0.98953) BD ( 1) C 7- N 28 + ( 36.90%) 0.6074* C 7 s( 22.34%)p 3.47( 77.47%)d 0.01( 0.19%) + 0.0000 0.4726 -0.0072 -0.0064 0.2921 + 0.0080 0.4422 0.0083 0.7022 0.0237 + 0.0050 0.0100 0.0104 0.0177 0.0150 + 0.0254 -0.0070 -0.0059 0.0094 0.0178 + ( 63.10%) 0.7944* N 28 s( 29.25%)p 2.41( 70.54%)d 0.01( 0.20%) + 0.0000 0.5408 -0.0055 -0.0011 -0.3561 + 0.0098 -0.4023 0.0084 -0.6454 0.0086 + 0.0034 0.0020 0.0161 0.0040 0.0266 + 0.0080 -0.0125 -0.0027 0.0275 0.0074 + 66. (0.99017) BD ( 1) C 8- C 9 + ( 55.18%) 0.7428* C 8 s( 25.17%)p 2.97( 74.63%)d 0.01( 0.21%) + 0.0000 0.5015 0.0127 -0.0009 -0.3417 + 0.0239 -0.7006 0.0208 0.3712 -0.0008 + 0.0354 0.0017 -0.0071 -0.0044 -0.0255 + -0.0032 -0.0040 -0.0054 -0.0066 -0.0007 + ( 44.82%) 0.6695* C 9 s( 33.42%)p 1.99( 66.42%)d 0.00( 0.16%) + 0.0000 0.5766 0.0417 -0.0032 0.3143 + 0.0153 0.6328 -0.0060 -0.4057 0.0036 + 0.0184 -0.0145 -0.0025 -0.0065 -0.0201 + 0.0146 -0.0161 0.0116 -0.0006 -0.0038 + 67. (0.98619) BD ( 1) C 8- H 18 + ( 62.16%) 0.7884* C 8 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.10%) + 0.0000 0.4955 -0.0078 0.0011 0.3605 + 0.0171 0.5015 -0.0125 0.6095 -0.0009 + -0.0037 0.0106 -0.0081 0.0159 0.0039 + 0.0179 -0.0102 -0.0041 0.0016 0.0071 + ( 37.84%) 0.6152* H 18 s( 99.79%)p 0.00( 0.21%) + 0.9989 -0.0015 -0.0215 -0.0126 -0.0143 + -0.0146 -0.0266 -0.0189 + 68. (0.99174) BD ( 1) C 8- H 26 + ( 62.21%) 0.7887* C 8 s( 26.80%)p 2.73( 73.13%)d 0.00( 0.06%) + 0.0000 0.5177 -0.0005 0.0016 0.5838 + 0.0211 -0.2227 -0.0065 -0.5833 0.0150 + 0.0011 -0.0091 0.0001 -0.0193 0.0015 + 0.0072 -0.0006 0.0072 0.0057 0.0042 + ( 37.79%) 0.6147* H 26 s( 99.77%)p 0.00( 0.23%) + 0.9988 -0.0033 -0.0325 -0.0176 0.0151 + 0.0080 0.0179 0.0177 + 69. (0.98968) BD ( 1) C 8- N 28 + ( 35.78%) 0.5982* C 8 s( 23.42%)p 3.26( 76.36%)d 0.01( 0.22%) + 0.0000 0.4838 -0.0127 -0.0063 -0.6395 + -0.0324 0.4524 0.0181 -0.3853 -0.0064 + -0.0203 -0.0192 0.0252 0.0135 -0.0136 + -0.0106 0.0107 0.0057 -0.0106 -0.0058 + ( 64.22%) 0.8014* N 28 s( 29.97%)p 2.33( 69.88%)d 0.00( 0.15%) + 0.0000 0.5474 -0.0120 0.0012 0.5623 + -0.0057 -0.4479 0.0050 0.4263 -0.0161 + -0.0187 -0.0105 0.0158 0.0073 -0.0062 + -0.0031 0.0062 0.0060 -0.0240 -0.0045 + 70. (0.99592) BD ( 1) C 9- O 30 + ( 31.51%) 0.5613* C 9 s( 30.91%)p 2.22( 68.78%)d 0.01( 0.31%) + 0.0000 0.5557 -0.0192 -0.0005 -0.7593 + -0.0346 0.0794 -0.0196 0.3199 0.0310 + -0.0190 -0.0011 -0.0232 0.0001 0.0043 + 0.0002 0.0432 -0.0015 -0.0162 -0.0026 + ( 68.49%) 0.8276* O 30 s( 41.83%)p 1.38( 57.87%)d 0.01( 0.29%) + 0.0000 0.6467 -0.0121 -0.0032 0.5538 + -0.0209 -0.0028 -0.1681 0.0109 -0.0025 + -0.4931 0.0080 0.0040 -0.0088 -0.0063 + -0.0398 -0.0118 0.0002 0.0038 0.0309 + 0.0098 0.0009 -0.0037 + 71. (0.99745) BD ( 1) C 9- O 32 + ( 33.63%) 0.5799* C 9 s( 34.26%)p 1.91( 65.48%)d 0.01( 0.26%) + 0.0000 0.5845 -0.0306 0.0084 0.3219 + 0.0124 -0.7372 -0.0458 -0.0729 0.0132 + -0.0372 0.0066 0.0002 -0.0028 0.0056 + 0.0002 -0.0245 0.0029 -0.0232 -0.0003 + ( 66.37%) 0.8147* O 32 s( 42.79%)p 1.33( 56.82%)d 0.01( 0.39%) + 0.0000 0.6539 -0.0202 0.0003 -0.4626 + 0.0146 0.0014 0.5850 -0.0182 -0.0017 + -0.1067 -0.0007 -0.0006 -0.0494 -0.0093 + 0.0043 0.0001 -0.0057 0.0008 -0.0192 + -0.0053 -0.0294 -0.0062 + 72. (0.99294) BD ( 2) C 9- O 32 + ( 28.72%) 0.5359* C 9 s( 1.33%)p73.95( 98.23%)d 0.33( 0.44%) + 0.0000 0.1145 -0.0129 0.0022 0.4651 + -0.0207 0.2103 -0.0162 0.8486 -0.0310 + -0.0175 -0.0125 0.0263 -0.0024 -0.0402 + -0.0102 0.0320 -0.0002 -0.0088 0.0204 + ( 71.28%) 0.8443* O 32 s( 0.72%)p99.99( 98.93%)d 0.49( 0.35%) + 0.0000 0.0848 -0.0033 -0.0006 0.4172 + -0.0022 0.0004 0.3839 -0.0054 -0.0001 + 0.8172 -0.0084 0.0011 0.0101 -0.0035 + -0.0239 0.0026 0.0412 -0.0049 -0.0314 + 0.0026 -0.0102 0.0010 + 73. (0.99539) BD ( 1) C 10- O 31 + ( 31.17%) 0.5583* C 10 s( 30.95%)p 2.22( 68.74%)d 0.01( 0.32%) + 0.0000 0.5560 -0.0185 -0.0007 0.5304 + 0.0067 -0.5370 -0.0357 0.3394 0.0344 + -0.0477 0.0016 0.0181 0.0012 -0.0165 + -0.0006 0.0073 0.0012 -0.0155 -0.0029 + ( 68.83%) 0.8296* O 31 s( 40.23%)p 1.48( 59.48%)d 0.01( 0.28%) + 0.0000 0.6342 -0.0115 -0.0033 -0.4904 + 0.0215 -0.0001 0.2361 -0.0092 -0.0023 + -0.5458 0.0087 0.0045 -0.0294 -0.0099 + 0.0274 0.0112 -0.0284 -0.0069 0.0064 + 0.0045 0.0080 -0.0033 + 74. (0.99754) BD ( 1) C 10- O 33 + ( 33.57%) 0.5794* C 10 s( 33.29%)p 2.00( 66.45%)d 0.01( 0.26%) + 0.0000 0.5762 -0.0294 0.0081 -0.7836 + -0.0428 -0.2115 -0.0154 -0.0576 0.0168 + 0.0155 -0.0009 0.0014 0.0023 0.0033 + -0.0031 0.0419 -0.0069 -0.0237 -0.0012 + ( 66.43%) 0.8150* O 33 s( 42.29%)p 1.36( 57.33%)d 0.01( 0.39%) + 0.0000 0.6500 -0.0201 0.0003 0.7379 + -0.0231 -0.0023 -0.0492 0.0010 0.0000 + -0.1605 0.0004 -0.0005 0.0030 0.0027 + -0.0130 -0.0003 -0.0001 0.0004 0.0523 + 0.0103 -0.0284 -0.0063 + 75. (0.99227) BD ( 2) C 10- O 33 + ( 28.77%) 0.5364* C 10 s( 2.08%)p46.83( 97.48%)d 0.21( 0.44%) + 0.0000 0.1436 -0.0133 0.0034 -0.1041 + -0.0029 0.5586 -0.0305 0.8064 -0.0263 + -0.0405 -0.0032 -0.0450 -0.0041 -0.0027 + -0.0027 0.0082 0.0119 -0.0067 0.0213 + ( 71.23%) 0.8440* O 33 s( 1.18%)p83.76( 98.47%)d 0.30( 0.35%) + 0.0000 0.1083 -0.0042 -0.0006 0.1106 + -0.0042 -0.0003 0.6361 -0.0059 0.0003 + 0.7535 -0.0077 0.0009 0.0375 -0.0039 + 0.0429 -0.0052 0.0025 -0.0003 0.0019 + 0.0029 -0.0149 0.0012 + 76. (0.97114) BD ( 1)Ni 27- O 30 + ( 7.47%) 0.2733*Ni 27 s( 24.10%)p 0.04( 0.87%)d 3.11( 75.03%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.4904 0.0217 + 0.0000 0.0000 0.0558 0.0021 0.0000 + 0.0000 -0.0650 -0.0271 0.0000 0.0000 + 0.0072 0.0234 -0.5178 -0.0241 0.2159 + 0.0168 -0.5134 -0.0237 -0.3288 -0.0092 + -0.2495 -0.0088 -0.0030 -0.0024 0.0025 + -0.0014 -0.0037 -0.0053 -0.0022 + ( 92.53%) 0.9619* O 30 s( 11.85%)p 7.42( 87.95%)d 0.02( 0.20%) + 0.0000 0.3441 -0.0006 0.0120 -0.2968 + -0.0003 -0.0079 0.8708 0.0186 0.0089 + -0.1806 -0.0100 0.0002 0.0068 0.0056 + 0.0016 0.0007 -0.0317 0.0037 -0.0280 + 0.0062 -0.0065 0.0040 + 77. (0.97219) BD ( 1)Ni 27- O 31 + ( 7.35%) 0.2711*Ni 27 s( 26.02%)p 0.03( 0.75%)d 2.81( 73.22%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.5097 0.0201 + 0.0000 0.0000 -0.0762 -0.0217 0.0000 + 0.0000 0.0185 -0.0123 0.0000 0.0000 + 0.0103 0.0244 0.0913 -0.0013 -0.6040 + -0.0312 -0.1194 0.0014 0.5483 0.0236 + -0.2063 -0.0078 -0.0037 0.0024 -0.0007 + 0.0050 -0.0006 -0.0053 0.0015 + ( 92.65%) 0.9625* O 31 s( 13.42%)p 6.44( 86.40%)d 0.01( 0.19%) + 0.0000 0.3661 -0.0006 0.0120 0.8619 + 0.0132 0.0124 0.2473 0.0088 -0.0019 + -0.2437 -0.0120 -0.0009 0.0211 -0.0032 + -0.0313 0.0039 -0.0187 0.0028 0.0027 + -0.0072 0.0004 0.0029 + 78. (0.99846) BD ( 1) O 34- H 35 + ( 76.48%) 0.8745* O 34 s( 25.45%)p 2.92( 74.36%)d 0.01( 0.19%) + 0.0000 0.5043 0.0130 0.0015 -0.7837 + 0.0303 -0.0008 0.0693 -0.0143 0.0009 + 0.3513 -0.0107 -0.0025 0.0141 -0.0032 + -0.0234 -0.0152 -0.0117 0.0032 0.0211 + 0.0160 -0.0071 -0.0028 + ( 23.52%) 0.4850* H 35 s( 99.56%)p 0.00( 0.44%) + 0.9978 -0.0016 0.0576 0.0007 -0.0044 + 0.0006 -0.0265 -0.0186 + 79. (0.99845) BD ( 1) O 34- H 36 + ( 76.60%) 0.8752* O 34 s( 25.69%)p 2.88( 74.12%)d 0.01( 0.19%) + 0.0000 0.5068 0.0109 0.0007 0.3831 + -0.0245 0.0016 -0.7202 0.0231 -0.0010 + 0.2730 -0.0083 -0.0021 -0.0068 -0.0149 + -0.0013 0.0074 -0.0230 -0.0103 -0.0271 + -0.0086 -0.0096 -0.0047 + ( 23.40%) 0.4838* H 36 s( 99.56%)p 0.00( 0.44%) + 0.9978 -0.0021 -0.0275 0.0027 0.0534 + 0.0022 -0.0214 -0.0186 + ---------------- non-Lewis ---------------------------------------------------- + 80. (0.06677) LV ( 1)Ni 27 s( 49.53%)p 0.01( 0.30%)d 1.01( 50.16%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.7029 -0.0347 + 0.0000 0.0000 0.0186 0.0017 0.0000 + 0.0000 0.0494 0.0060 0.0000 0.0000 + 0.0092 0.0113 0.2347 0.0194 0.2958 + 0.0171 0.4544 0.0280 -0.1262 -0.0125 + 0.3669 0.0199 0.0029 0.0014 0.0017 + -0.0011 0.0029 0.0026 0.0004 + 81. (0.00890) BD*( 1) C 1- C 3 + ( 49.96%) 0.7068* C 1 s( 29.22%)p 2.42( 70.62%)d 0.01( 0.16%) + 0.0000 0.5405 -0.0038 -0.0014 -0.5644 + 0.0246 0.4615 0.0092 -0.4171 0.0010 + -0.0172 -0.0104 0.0242 0.0083 -0.0103 + -0.0074 0.0167 0.0007 -0.0105 -0.0009 + ( 50.04%) -0.7074* C 3 s( 27.50%)p 2.63( 72.31%)d 0.01( 0.19%) + 0.0000 0.5244 -0.0025 -0.0023 0.5307 + 0.0222 -0.5110 0.0092 0.4239 -0.0078 + -0.0214 -0.0081 0.0186 0.0077 -0.0301 + -0.0059 -0.0080 0.0010 0.0011 -0.0029 + 82. (0.01197) BD*( 1) C 1- H 11 + ( 38.08%) 0.6171* C 1 s( 24.31%)p 3.11( 75.61%)d 0.00( 0.08%) + 0.0000 -0.4930 -0.0072 0.0003 -0.7278 + -0.0022 0.1059 -0.0183 0.4634 -0.0124 + -0.0008 0.0048 -0.0004 0.0213 0.0016 + -0.0023 0.0062 -0.0144 -0.0067 0.0015 + ( 61.92%) -0.7869* H 11 s( 99.78%)p 0.00( 0.22%) + -0.9989 0.0046 0.0340 0.0227 -0.0003 + -0.0022 -0.0158 -0.0153 + 83. (0.00760) BD*( 1) C 1- H 19 + ( 37.75%) 0.6144* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) + 0.0000 -0.4844 -0.0008 -0.0026 -0.2111 + -0.0114 -0.3772 -0.0019 -0.7599 0.0128 + 0.0098 -0.0045 0.0043 -0.0083 0.0022 + -0.0164 0.0009 0.0044 -0.0001 -0.0179 + ( 62.25%) -0.7890* H 19 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0026 0.0146 0.0071 0.0170 + 0.0128 0.0321 0.0244 + 84. (0.01432) BD*( 1) C 1- N 28 + ( 63.38%) 0.7961* C 1 s( 22.96%)p 3.35( 76.84%)d 0.01( 0.20%) + 0.0000 0.4791 -0.0107 -0.0026 -0.3247 + -0.0178 -0.7934 -0.0214 0.1799 0.0181 + 0.0182 0.0185 0.0034 -0.0059 -0.0044 + -0.0119 -0.0152 -0.0187 -0.0181 -0.0127 + ( 36.62%) -0.6051* N 28 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.18%) + 0.0000 0.5660 -0.0127 -0.0008 0.1728 + 0.0015 0.7958 -0.0183 -0.1186 -0.0083 + 0.0250 0.0093 0.0036 -0.0032 -0.0273 + -0.0054 -0.0124 -0.0070 -0.0104 -0.0049 + 85. (0.05127) BD*( 1) C 2- C 10 + ( 44.82%) 0.6694* C 2 s( 25.14%)p 2.97( 74.65%)d 0.01( 0.21%) + 0.0000 -0.5013 -0.0123 0.0007 0.3306 + -0.0019 0.6670 -0.0305 -0.4374 0.0034 + -0.0111 -0.0053 0.0164 0.0001 0.0258 + 0.0050 0.0312 -0.0007 0.0014 0.0000 + ( 55.18%) -0.7429* C 10 s( 33.59%)p 1.97( 66.25%)d 0.00( 0.16%) + 0.0000 -0.5781 -0.0407 0.0032 -0.2988 + 0.0131 -0.5912 -0.0075 0.4727 -0.0032 + -0.0185 0.0132 0.0158 -0.0151 0.0159 + -0.0040 0.0129 -0.0113 -0.0027 0.0049 + 86. (0.00556) BD*( 1) C 2- H 12 + ( 37.88%) 0.6155* C 2 s( 24.53%)p 3.07( 75.38%)d 0.00( 0.09%) + 0.0000 -0.4952 0.0074 -0.0012 -0.1792 + 0.0208 -0.6452 -0.0054 -0.5522 0.0011 + -0.0100 -0.0069 -0.0074 -0.0037 0.0022 + -0.0232 -0.0060 0.0112 -0.0011 -0.0038 + ( 62.12%) -0.7882* H 12 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0014 -0.0025 0.0041 0.0283 + 0.0199 0.0249 0.0167 + 87. (0.01107) BD*( 1) C 2- H 20 + ( 37.82%) 0.6149* C 2 s( 26.77%)p 2.73( 73.17%)d 0.00( 0.06%) + 0.0000 -0.5174 0.0003 -0.0012 0.5478 + 0.0177 -0.2677 -0.0141 0.5994 -0.0140 + -0.0006 0.0078 -0.0021 -0.0180 -0.0014 + 0.0088 0.0007 -0.0082 -0.0058 -0.0049 + ( 62.18%) -0.7886* H 20 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0032 -0.0324 -0.0174 0.0149 + 0.0075 -0.0189 -0.0178 + 88. (0.00979) BD*( 1) C 2- N 29 + ( 64.20%) 0.8012* C 2 s( 23.52%)p 3.24( 76.27%)d 0.01( 0.22%) + 0.0000 0.4847 -0.0134 -0.0059 0.7445 + 0.0328 -0.2540 -0.0156 -0.3774 -0.0060 + -0.0162 -0.0112 -0.0251 -0.0160 0.0121 + 0.0045 0.0173 0.0162 -0.0115 -0.0058 + ( 35.80%) -0.5983* N 29 s( 30.08%)p 2.32( 69.77%)d 0.00( 0.15%) + 0.0000 0.5483 -0.0121 0.0012 -0.6965 + 0.0078 0.1892 -0.0011 0.4201 -0.0158 + -0.0120 -0.0088 -0.0139 -0.0066 0.0091 + 0.0040 0.0156 0.0084 -0.0238 -0.0049 + 89. (0.00899) BD*( 1) C 3- C 4 + ( 50.05%) 0.7074* C 3 s( 27.52%)p 2.63( 72.28%)d 0.01( 0.19%) + 0.0000 -0.5246 0.0027 0.0023 0.7302 + 0.0059 -0.1243 -0.0232 -0.4166 0.0079 + -0.0012 0.0034 0.0350 0.0092 0.0028 + -0.0026 -0.0232 -0.0076 -0.0006 0.0030 + ( 49.95%) -0.7068* C 4 s( 29.24%)p 2.41( 70.60%)d 0.01( 0.16%) + 0.0000 -0.5407 0.0039 0.0013 -0.7103 + 0.0073 0.1813 -0.0252 0.4098 -0.0008 + 0.0211 0.0038 0.0221 0.0109 -0.0131 + -0.0023 -0.0117 -0.0100 0.0110 0.0011 + 90. (0.00439) BD*( 1) C 3- H 13 + ( 36.86%) 0.6071* C 3 s( 22.08%)p 3.53( 77.83%)d 0.00( 0.09%) + 0.0000 -0.4699 0.0036 -0.0036 -0.3929 + 0.0050 -0.7781 0.0101 0.1347 0.0138 + 0.0068 -0.0180 -0.0030 0.0018 -0.0059 + 0.0037 -0.0049 0.0132 -0.0030 0.0150 + ( 63.14%) -0.7946* H 13 s( 99.76%)p 0.00( 0.24%) + -0.9988 0.0016 0.0158 0.0142 0.0310 + 0.0280 -0.0134 -0.0051 + 91. (0.00948) BD*( 1) C 3- H 21 + ( 38.28%) 0.6187* C 3 s( 22.77%)p 3.39( 77.15%)d 0.00( 0.08%) + 0.0000 -0.4771 -0.0065 0.0002 0.1668 + -0.0116 0.3404 -0.0229 0.7919 0.0098 + -0.0048 -0.0030 -0.0062 -0.0065 -0.0121 + -0.0133 0.0036 0.0023 0.0096 -0.0172 + ( 61.72%) -0.7856* H 21 s( 99.74%)p 0.00( 0.26%) + -0.9987 0.0026 -0.0006 -0.0043 -0.0016 + -0.0088 -0.0407 -0.0283 + 92. (0.00758) BD*( 1) C 4- H 14 + ( 37.84%) 0.6151* C 4 s( 23.42%)p 3.27( 76.50%)d 0.00( 0.08%) + 0.0000 -0.4839 -0.0009 -0.0026 -0.1712 + 0.0047 -0.3948 -0.0102 -0.7613 0.0129 + 0.0019 -0.0053 -0.0007 -0.0080 0.0048 + -0.0165 -0.0098 0.0031 -0.0003 -0.0179 + ( 62.16%) -0.7884* H 14 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0026 0.0050 0.0060 0.0219 + 0.0134 0.0315 0.0246 + 93. (0.01212) BD*( 1) C 4- H 22 + ( 38.10%) 0.6173* C 4 s( 24.32%)p 3.11( 75.60%)d 0.00( 0.08%) + 0.0000 -0.4931 -0.0072 0.0005 0.5124 + -0.0131 -0.5227 -0.0127 0.4688 -0.0120 + -0.0062 0.0150 0.0020 -0.0146 0.0004 + 0.0161 -0.0011 -0.0001 -0.0067 0.0013 + ( 61.90%) -0.7868* H 22 s( 99.78%)p 0.00( 0.22%) + -0.9989 0.0045 -0.0205 -0.0151 0.0270 + 0.0170 -0.0160 -0.0154 + 94. (0.01414) BD*( 1) C 4- N 29 + ( 63.33%) 0.7958* C 4 s( 22.97%)p 3.35( 76.84%)d 0.01( 0.20%) + 0.0000 0.4791 -0.0106 -0.0025 -0.4481 + -0.0071 -0.7316 -0.0264 0.1769 0.0181 + 0.0199 0.0235 -0.0052 -0.0061 0.0001 + -0.0117 -0.0127 -0.0120 -0.0182 -0.0128 + ( 36.67%) -0.6056* N 29 s( 31.87%)p 2.13( 67.94%)d 0.01( 0.19%) + 0.0000 0.5644 -0.0124 -0.0008 0.5391 + -0.0156 0.6118 -0.0096 -0.1184 -0.0084 + 0.0197 0.0094 -0.0243 -0.0026 -0.0135 + -0.0058 -0.0200 -0.0068 -0.0109 -0.0048 + 95. (0.00862) BD*( 1) C 5- C 6 + ( 50.00%) 0.7071* C 5 s( 28.58%)p 2.49( 71.21%)d 0.01( 0.21%) + 0.0000 0.5346 -0.0022 -0.0015 0.4677 + -0.0175 -0.7016 -0.0088 0.0255 -0.0123 + -0.0319 -0.0159 0.0134 0.0008 -0.0086 + -0.0020 -0.0040 -0.0065 -0.0194 -0.0108 + ( 50.00%) -0.7071* C 6 s( 27.40%)p 2.64( 72.40%)d 0.01( 0.20%) + 0.0000 0.5234 -0.0037 -0.0033 -0.4177 + -0.0196 0.7405 -0.0040 -0.0234 -0.0128 + -0.0204 -0.0118 0.0001 0.0003 0.0037 + 0.0002 -0.0282 -0.0059 -0.0242 -0.0065 + 96. (0.01041) BD*( 1) C 5- H 15 + ( 38.23%) 0.6183* C 5 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.09%) + 0.0000 -0.4974 -0.0049 -0.0007 -0.1705 + 0.0277 -0.4674 0.0085 0.7095 0.0066 + -0.0052 -0.0060 0.0059 0.0075 -0.0070 + 0.0184 -0.0022 0.0053 0.0107 -0.0129 + ( 61.77%) -0.7859* H 15 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0033 -0.0028 0.0031 0.0179 + 0.0133 -0.0340 -0.0243 + 97. (0.00579) BD*( 1) C 5- H 23 + ( 36.80%) 0.6066* C 5 s( 24.18%)p 3.13( 75.72%)d 0.00( 0.10%) + 0.0000 -0.4917 0.0004 -0.0037 0.8485 + -0.0109 0.1907 -0.0080 -0.0144 0.0218 + 0.0061 -0.0118 0.0075 0.0030 0.0008 + -0.0005 0.0105 -0.0192 -0.0088 0.0129 + ( 63.20%) -0.7950* H 23 s( 99.75%)p 0.00( 0.25%) + -0.9987 0.0025 -0.0389 -0.0289 -0.0083 + -0.0078 -0.0063 -0.0013 + 98. (0.01347) BD*( 1) C 5- N 29 + ( 63.07%) 0.7942* C 5 s( 22.44%)p 3.45( 77.37%)d 0.01( 0.19%) + 0.0000 0.4736 -0.0073 -0.0062 0.1731 + 0.0009 0.5001 0.0113 0.7022 0.0237 + 0.0085 0.0080 0.0062 0.0093 0.0186 + 0.0288 -0.0033 -0.0079 0.0101 0.0174 + ( 36.93%) -0.6077* N 29 s( 29.41%)p 2.39( 70.39%)d 0.01( 0.20%) + 0.0000 0.5423 -0.0061 -0.0010 -0.1052 + 0.0013 -0.5302 0.0131 -0.6414 0.0083 + 0.0123 0.0033 0.0111 0.0040 0.0291 + 0.0082 0.0002 -0.0012 0.0274 0.0075 + 99. (0.00853) BD*( 1) C 6- C 7 + ( 50.00%) 0.7071* C 6 s( 27.36%)p 2.65( 72.44%)d 0.01( 0.20%) + 0.0000 -0.5230 0.0035 0.0034 -0.8440 + -0.0083 -0.1067 0.0180 0.0146 0.0127 + -0.0210 -0.0022 -0.0035 -0.0002 -0.0024 + -0.0004 -0.0277 -0.0130 0.0241 0.0064 + ( 50.00%) -0.7071* C 7 s( 28.60%)p 2.49( 71.19%)d 0.01( 0.21%) + 0.0000 -0.5348 0.0023 0.0017 0.8422 + -0.0030 0.0415 0.0190 -0.0184 0.0125 + 0.0057 -0.0014 0.0143 0.0022 -0.0056 + 0.0004 -0.0313 -0.0184 0.0192 0.0115 + 100. (0.01047) BD*( 1) C 6- H 16 + ( 39.04%) 0.6248* C 6 s( 21.75%)p 3.59( 78.09%)d 0.01( 0.16%) + 0.0000 -0.4661 -0.0149 -0.0021 0.2216 + 0.0143 0.4311 0.0299 -0.7375 0.0311 + 0.0074 -0.0034 -0.0041 0.0088 -0.0097 + 0.0175 -0.0053 0.0022 -0.0297 -0.0115 + ( 60.96%) -0.7808* H 16 s( 99.53%)p 0.00( 0.47%) + -0.9977 0.0024 -0.0260 -0.0096 -0.0542 + -0.0194 0.0153 0.0193 + 101. (0.00641) BD*( 1) C 6- H 24 + ( 36.27%) 0.6023* C 6 s( 23.36%)p 3.28( 76.54%)d 0.00( 0.10%) + 0.0000 -0.4833 0.0074 -0.0037 0.2474 + 0.0029 0.5021 0.0053 0.6722 -0.0160 + 0.0071 -0.0059 0.0052 -0.0096 0.0109 + -0.0201 -0.0053 0.0046 0.0038 -0.0127 + ( 63.73%) -0.7983* H 24 s( 99.75%)p 0.00( 0.25%) + -0.9987 0.0019 -0.0138 -0.0089 -0.0277 + -0.0184 -0.0227 -0.0251 + 102. (0.00582) BD*( 1) C 7- H 17 + ( 36.70%) 0.6058* C 7 s( 24.22%)p 3.13( 75.68%)d 0.00( 0.10%) + 0.0000 -0.4921 0.0000 -0.0039 -0.3519 + -0.0003 0.7948 -0.0134 -0.0240 0.0229 + -0.0091 0.0146 -0.0042 -0.0024 0.0069 + 0.0028 -0.0094 0.0165 -0.0098 0.0125 + ( 63.30%) -0.7956* H 17 s( 99.74%)p 0.00( 0.26%) + -0.9987 0.0025 0.0167 0.0113 -0.0364 + -0.0283 -0.0068 -0.0011 + 103. (0.01035) BD*( 1) C 7- H 25 + ( 38.20%) 0.6180* C 7 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) + 0.0000 -0.4978 -0.0045 -0.0007 -0.2807 + -0.0098 -0.4104 0.0274 0.7093 0.0061 + 0.0008 -0.0069 -0.0100 0.0104 -0.0007 + 0.0169 0.0054 0.0041 0.0117 -0.0126 + ( 61.80%) -0.7861* H 25 s( 99.77%)p 0.00( 0.23%) + -0.9989 0.0032 0.0164 0.0091 0.0081 + 0.0103 -0.0339 -0.0243 + 104. (0.01367) BD*( 1) C 7- N 28 + ( 63.10%) 0.7944* C 7 s( 22.34%)p 3.47( 77.47%)d 0.01( 0.19%) + 0.0000 0.4726 -0.0072 -0.0064 0.2921 + 0.0080 0.4422 0.0083 0.7022 0.0237 + 0.0050 0.0100 0.0104 0.0177 0.0150 + 0.0254 -0.0070 -0.0059 0.0094 0.0178 + ( 36.90%) -0.6074* N 28 s( 29.25%)p 2.41( 70.54%)d 0.01( 0.20%) + 0.0000 0.5408 -0.0055 -0.0011 -0.3561 + 0.0098 -0.4023 0.0084 -0.6454 0.0086 + 0.0034 0.0020 0.0161 0.0040 0.0266 + 0.0080 -0.0125 -0.0027 0.0275 0.0074 + 105. (0.05100) BD*( 1) C 8- C 9 + ( 44.82%) 0.6695* C 8 s( 25.17%)p 2.97( 74.63%)d 0.01( 0.21%) + 0.0000 -0.5015 -0.0127 0.0009 0.3417 + -0.0239 0.7006 -0.0208 -0.3712 0.0008 + -0.0354 -0.0017 0.0071 0.0044 0.0255 + 0.0032 0.0040 0.0054 0.0066 0.0007 + ( 55.18%) -0.7428* C 9 s( 33.42%)p 1.99( 66.42%)d 0.00( 0.16%) + 0.0000 -0.5766 -0.0417 0.0032 -0.3143 + -0.0153 -0.6328 0.0060 0.4057 -0.0036 + -0.0184 0.0145 0.0025 0.0065 0.0201 + -0.0146 0.0161 -0.0116 0.0006 0.0038 + 106. (0.00572) BD*( 1) C 8- H 18 + ( 37.84%) 0.6152* C 8 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.10%) + 0.0000 -0.4955 0.0078 -0.0011 -0.3605 + -0.0171 -0.5015 0.0125 -0.6095 0.0009 + 0.0037 -0.0106 0.0081 -0.0159 -0.0039 + -0.0179 0.0102 0.0041 -0.0016 -0.0071 + ( 62.16%) -0.7884* H 18 s( 99.79%)p 0.00( 0.21%) + -0.9989 0.0015 0.0215 0.0126 0.0143 + 0.0146 0.0266 0.0189 + 107. (0.01155) BD*( 1) C 8- H 26 + ( 37.79%) 0.6147* C 8 s( 26.80%)p 2.73( 73.13%)d 0.00( 0.06%) + 0.0000 -0.5177 0.0005 -0.0016 -0.5838 + -0.0211 0.2227 0.0065 0.5833 -0.0150 + -0.0011 0.0091 -0.0001 0.0193 -0.0015 + -0.0072 0.0006 -0.0072 -0.0057 -0.0042 + ( 62.21%) -0.7887* H 26 s( 99.77%)p 0.00( 0.23%) + -0.9988 0.0033 0.0325 0.0176 -0.0151 + -0.0080 -0.0179 -0.0177 + 108. (0.00968) BD*( 1) C 8- N 28 + ( 64.22%) 0.8014* C 8 s( 23.42%)p 3.26( 76.36%)d 0.01( 0.22%) + 0.0000 0.4838 -0.0127 -0.0063 -0.6395 + -0.0324 0.4524 0.0181 -0.3853 -0.0064 + -0.0203 -0.0192 0.0252 0.0135 -0.0136 + -0.0106 0.0107 0.0057 -0.0106 -0.0058 + ( 35.78%) -0.5982* N 28 s( 29.97%)p 2.33( 69.88%)d 0.00( 0.15%) + 0.0000 0.5474 -0.0120 0.0012 0.5623 + -0.0057 -0.4479 0.0050 0.4263 -0.0161 + -0.0187 -0.0105 0.0158 0.0073 -0.0062 + -0.0031 0.0062 0.0060 -0.0240 -0.0045 + 109. (0.04409) BD*( 1) C 9- O 30 + ( 68.49%) 0.8276* C 9 s( 30.91%)p 2.22( 68.78%)d 0.01( 0.31%) + 0.0000 0.5557 -0.0192 -0.0005 -0.7593 + -0.0346 0.0794 -0.0196 0.3199 0.0310 + -0.0190 -0.0011 -0.0232 0.0001 0.0043 + 0.0002 0.0432 -0.0015 -0.0162 -0.0026 + ( 31.51%) -0.5613* O 30 s( 41.83%)p 1.38( 57.87%)d 0.01( 0.29%) + 0.0000 0.6467 -0.0121 -0.0032 0.5538 + -0.0209 -0.0028 -0.1681 0.0109 -0.0025 + -0.4931 0.0080 0.0040 -0.0088 -0.0063 + -0.0398 -0.0118 0.0002 0.0038 0.0309 + 0.0098 0.0009 -0.0037 + 110. (0.02081) BD*( 1) C 9- O 32 + ( 66.37%) 0.8147* C 9 s( 34.26%)p 1.91( 65.48%)d 0.01( 0.26%) + 0.0000 0.5845 -0.0306 0.0084 0.3219 + 0.0124 -0.7372 -0.0458 -0.0729 0.0132 + -0.0372 0.0066 0.0002 -0.0028 0.0056 + 0.0002 -0.0245 0.0029 -0.0232 -0.0003 + ( 33.63%) -0.5799* O 32 s( 42.79%)p 1.33( 56.82%)d 0.01( 0.39%) + 0.0000 0.6539 -0.0202 0.0003 -0.4626 + 0.0146 0.0014 0.5850 -0.0182 -0.0017 + -0.1067 -0.0007 -0.0006 -0.0494 -0.0093 + 0.0043 0.0001 -0.0057 0.0008 -0.0192 + -0.0053 -0.0294 -0.0062 + 111. (0.13682) BD*( 2) C 9- O 32 + ( 71.28%) 0.8443* C 9 s( 1.33%)p73.95( 98.23%)d 0.33( 0.44%) + 0.0000 0.1145 -0.0129 0.0022 0.4651 + -0.0207 0.2103 -0.0162 0.8486 -0.0310 + -0.0175 -0.0125 0.0263 -0.0024 -0.0402 + -0.0102 0.0320 -0.0002 -0.0088 0.0204 + ( 28.72%) -0.5359* O 32 s( 0.72%)p99.99( 98.93%)d 0.49( 0.35%) + 0.0000 0.0848 -0.0033 -0.0006 0.4172 + -0.0022 0.0004 0.3839 -0.0054 -0.0001 + 0.8172 -0.0084 0.0011 0.0101 -0.0035 + -0.0239 0.0026 0.0412 -0.0049 -0.0314 + 0.0026 -0.0102 0.0010 + 112. (0.04897) BD*( 1) C 10- O 31 + ( 68.83%) 0.8296* C 10 s( 30.95%)p 2.22( 68.74%)d 0.01( 0.32%) + 0.0000 0.5560 -0.0185 -0.0007 0.5304 + 0.0067 -0.5370 -0.0357 0.3394 0.0344 + -0.0477 0.0016 0.0181 0.0012 -0.0165 + -0.0006 0.0073 0.0012 -0.0155 -0.0029 + ( 31.17%) -0.5583* O 31 s( 40.23%)p 1.48( 59.48%)d 0.01( 0.28%) + 0.0000 0.6342 -0.0115 -0.0033 -0.4904 + 0.0215 -0.0001 0.2361 -0.0092 -0.0023 + -0.5458 0.0087 0.0045 -0.0294 -0.0099 + 0.0274 0.0112 -0.0284 -0.0069 0.0064 + 0.0045 0.0080 -0.0033 + 113. (0.02260) BD*( 1) C 10- O 33 + ( 66.43%) 0.8150* C 10 s( 33.29%)p 2.00( 66.45%)d 0.01( 0.26%) + 0.0000 0.5762 -0.0294 0.0081 -0.7836 + -0.0428 -0.2115 -0.0154 -0.0576 0.0168 + 0.0155 -0.0009 0.0014 0.0023 0.0033 + -0.0031 0.0419 -0.0069 -0.0237 -0.0012 + ( 33.57%) -0.5794* O 33 s( 42.29%)p 1.36( 57.33%)d 0.01( 0.39%) + 0.0000 0.6500 -0.0201 0.0003 0.7379 + -0.0231 -0.0023 -0.0492 0.0010 0.0000 + -0.1605 0.0004 -0.0005 0.0030 0.0027 + -0.0130 -0.0003 -0.0001 0.0004 0.0523 + 0.0103 -0.0284 -0.0063 + 114. (0.13353) BD*( 2) C 10- O 33 + ( 71.23%) 0.8440* C 10 s( 2.08%)p46.83( 97.48%)d 0.21( 0.44%) + 0.0000 0.1436 -0.0133 0.0034 -0.1041 + -0.0029 0.5586 -0.0305 0.8064 -0.0263 + -0.0405 -0.0032 -0.0450 -0.0041 -0.0027 + -0.0027 0.0082 0.0119 -0.0067 0.0213 + ( 28.77%) -0.5364* O 33 s( 1.18%)p83.76( 98.47%)d 0.30( 0.35%) + 0.0000 0.1083 -0.0042 -0.0006 0.1106 + -0.0042 -0.0003 0.6361 -0.0059 0.0003 + 0.7535 -0.0077 0.0009 0.0375 -0.0039 + 0.0429 -0.0052 0.0025 -0.0003 0.0019 + 0.0029 -0.0149 0.0012 + 115. (0.06541) BD*( 1)Ni 27- O 30 + ( 92.53%) 0.9619*Ni 27 s( 24.10%)p 0.04( 0.87%)d 3.11( 75.03%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.4904 0.0217 + 0.0000 0.0000 0.0558 0.0021 0.0000 + 0.0000 -0.0650 -0.0271 0.0000 0.0000 + 0.0072 0.0234 -0.5178 -0.0241 0.2159 + 0.0168 -0.5134 -0.0237 -0.3288 -0.0092 + -0.2495 -0.0088 -0.0030 -0.0024 0.0025 + -0.0014 -0.0037 -0.0053 -0.0022 + ( 7.47%) -0.2733* O 30 s( 11.85%)p 7.42( 87.95%)d 0.02( 0.20%) + 0.0000 0.3441 -0.0006 0.0120 -0.2968 + -0.0003 -0.0079 0.8708 0.0186 0.0089 + -0.1806 -0.0100 0.0002 0.0068 0.0056 + 0.0016 0.0007 -0.0317 0.0037 -0.0280 + 0.0062 -0.0065 0.0040 + 116. (0.07018) BD*( 1)Ni 27- O 31 + ( 92.65%) 0.9625*Ni 27 s( 26.02%)p 0.03( 0.75%)d 2.81( 73.22%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.5097 0.0201 + 0.0000 0.0000 -0.0762 -0.0217 0.0000 + 0.0000 0.0185 -0.0123 0.0000 0.0000 + 0.0103 0.0244 0.0913 -0.0013 -0.6040 + -0.0312 -0.1194 0.0014 0.5483 0.0236 + -0.2063 -0.0078 -0.0037 0.0024 -0.0007 + 0.0050 -0.0006 -0.0053 0.0015 + ( 7.35%) -0.2711* O 31 s( 13.42%)p 6.44( 86.40%)d 0.01( 0.19%) + 0.0000 0.3661 -0.0006 0.0120 0.8619 + 0.0132 0.0124 0.2473 0.0088 -0.0019 + -0.2437 -0.0120 -0.0009 0.0211 -0.0032 + -0.0313 0.0039 -0.0187 0.0028 0.0027 + -0.0072 0.0004 0.0029 + 117. (0.00137) BD*( 1) O 34- H 35 + ( 23.52%) 0.4850* O 34 s( 25.45%)p 2.92( 74.36%)d 0.01( 0.19%) + 0.0000 -0.5043 -0.0130 -0.0015 0.7837 + -0.0303 0.0008 -0.0693 0.0143 -0.0009 + -0.3513 0.0107 0.0025 -0.0141 0.0032 + 0.0234 0.0152 0.0117 -0.0032 -0.0211 + -0.0160 0.0071 0.0028 + ( 76.48%) -0.8745* H 35 s( 99.56%)p 0.00( 0.44%) + -0.9978 0.0016 -0.0576 -0.0007 0.0044 + -0.0006 0.0265 0.0186 + 118. (0.00180) BD*( 1) O 34- H 36 + ( 23.40%) 0.4838* O 34 s( 25.69%)p 2.88( 74.12%)d 0.01( 0.19%) + 0.0000 -0.5068 -0.0109 -0.0007 -0.3831 + 0.0245 -0.0016 0.7202 -0.0231 0.0010 + -0.2730 0.0083 0.0021 0.0068 0.0149 + 0.0013 -0.0074 0.0230 0.0103 0.0271 + 0.0086 0.0096 0.0047 + ( 76.60%) -0.8752* H 36 s( 99.56%)p 0.00( 0.44%) + -0.9978 0.0021 0.0275 -0.0027 -0.0534 + -0.0022 0.0214 0.0186 + 119. (0.00279) RY ( 1) C 1 s( 1.12%)p82.37( 91.99%)d 6.17( 6.89%) + 0.0000 0.0034 0.0987 0.0376 0.0060 + 0.4993 -0.0351 -0.1861 -0.0131 -0.7966 + -0.1494 0.0593 -0.0036 0.1026 0.0679 + 0.0407 0.1113 -0.0879 0.0466 0.0632 + 120. (0.00198) RY ( 2) C 1 s( 9.17%)p 7.35( 67.38%)d 2.56( 23.45%) + 0.0000 0.0122 0.3018 -0.0219 -0.0218 + -0.6087 0.0002 0.3426 -0.0061 -0.4307 + -0.1146 0.1901 -0.1495 -0.0337 -0.1667 + 0.1705 -0.1523 0.1686 0.2215 -0.0643 + 121. (0.00120) RY ( 3) C 1 s( 29.69%)p 1.63( 48.44%)d 0.74( 21.86%) + 0.0000 -0.0065 0.5419 -0.0572 -0.0125 + 0.3800 -0.0207 0.5483 0.0175 0.1963 + -0.0666 0.1424 -0.1557 -0.1676 0.0591 + -0.2426 0.2454 0.0753 -0.0903 0.0722 + 122. (0.00068) RY ( 4) C 1 s( 11.41%)p 0.65( 7.45%)d 7.11( 81.14%) + 0.0000 -0.0034 0.3194 0.1097 0.0075 + -0.2023 0.0124 -0.1790 -0.0076 -0.0353 + -0.1633 0.1322 0.2817 0.0453 0.3982 + -0.1319 -0.3606 0.0233 -0.5665 0.2417 + 123. (0.00045) RY ( 5) C 1 s( 15.57%)p 1.63( 25.41%)d 3.79( 59.02%) + 0.0000 0.0127 0.3941 -0.0160 -0.0146 + 0.0891 0.0121 -0.4826 -0.0088 0.1133 + 0.3434 -0.0536 -0.4661 0.1079 -0.0081 + 0.0122 -0.1960 0.3924 0.1823 0.1213 + 124. (0.00020) RY ( 6) C 1 s( 23.43%)p 0.08( 1.84%)d 3.19( 74.73%) + 0.0000 -0.0052 0.4794 0.0668 0.0098 + -0.0665 -0.0036 -0.1174 0.0037 0.0049 + 0.2718 -0.2978 0.3523 0.0656 -0.3944 + 0.3272 0.2782 -0.2215 -0.2211 -0.1356 + 125. (0.00016) RY ( 7) C 1 s( 3.82%)p 1.17( 4.49%)d23.98( 91.69%) + 0.0000 0.0070 0.1393 0.1370 -0.0044 + -0.1128 -0.0322 -0.0917 0.0100 0.1503 + -0.5247 -0.3633 0.1498 0.2322 0.3254 + 0.1154 0.3599 0.2828 0.3218 0.0325 + 126. (0.00011) RY ( 8) C 1 s( 5.51%)p 1.02( 5.65%)d16.13( 88.85%) + 0.0000 0.0028 0.2242 -0.0695 0.0080 + -0.0124 0.0148 -0.1630 -0.0111 0.1712 + -0.3586 0.0582 -0.3607 0.1788 0.0520 + -0.0035 -0.1810 -0.6284 0.0671 -0.3994 + 127. (0.00005) RY ( 9) C 1 s( 3.71%)p 1.52( 5.62%)d24.47( 90.67%) + 128. (0.00005) RY (10) C 1 s( 1.99%)p 5.25( 10.47%)d43.90( 87.53%) + 129. (0.00004) RY (11) C 1 s( 19.39%)p 1.08( 21.00%)d 3.08( 59.61%) + 130. (0.00002) RY (12) C 1 s( 52.80%)p 0.02( 1.21%)d 0.87( 46.00%) + 131. (0.00001) RY (13) C 1 s( 2.49%)p 0.51( 1.28%)d38.69( 96.23%) + 132. (0.00001) RY (14) C 1 s( 13.71%)p 0.58( 8.01%)d 5.71( 78.28%) + 133. (0.00000) RY (15) C 1 s( 6.25%)p 0.04( 0.22%)d14.97( 93.53%) + 134. (0.00325) RY ( 1) C 2 s( 2.22%)p37.68( 83.51%)d 6.44( 14.27%) + 0.0000 0.0070 0.1475 0.0193 0.0235 + -0.8551 -0.0309 -0.1929 -0.0163 -0.2548 + 0.0181 -0.0717 0.3303 -0.0539 -0.0874 + 0.0870 0.0149 -0.0877 0.0454 0.0096 + 135. (0.00186) RY ( 2) C 2 s( 1.73%)p43.39( 75.25%)d13.27( 23.01%) + 0.0000 -0.0150 0.1183 0.0559 0.0420 + -0.1115 0.0149 0.8513 -0.0207 -0.1136 + -0.1083 0.1209 0.1263 0.0206 -0.1468 + -0.0790 -0.3616 0.1501 0.0772 -0.0186 + 136. (0.00140) RY ( 3) C 2 s( 20.26%)p 3.17( 64.13%)d 0.77( 15.61%) + 0.0000 -0.0003 0.4500 -0.0116 0.0233 + -0.1512 -0.0045 -0.0373 0.0073 0.7851 + -0.1105 -0.1273 0.0103 0.2088 -0.0650 + -0.0474 -0.0186 0.0906 0.1401 -0.2222 + 137. (0.00081) RY ( 4) C 2 s( 48.76%)p 0.40( 19.68%)d 0.65( 31.57%) + 0.0000 0.0042 0.6934 -0.0826 0.0003 + 0.3304 0.0072 0.0754 -0.0099 -0.2859 + 0.3397 -0.1869 0.2071 0.0053 -0.1439 + 0.1357 0.2491 -0.1263 -0.0726 0.0080 + 138. (0.00046) RY ( 5) C 2 s( 12.20%)p 0.54( 6.58%)d 6.66( 81.22%) + 0.0000 -0.0117 0.3199 0.1399 0.0059 + -0.1320 0.0235 -0.1693 -0.0092 -0.1378 + 0.0365 -0.0233 -0.6826 0.0630 -0.1241 + 0.0898 -0.4479 0.0647 -0.2595 0.2117 + 139. (0.00036) RY ( 6) C 2 s( 6.80%)p 0.34( 2.32%)d13.36( 90.88%) + 0.0000 -0.0014 -0.1217 0.2307 0.0179 + 0.0106 0.0000 -0.0532 -0.0157 0.1403 + 0.7101 0.0063 -0.0103 -0.2248 -0.0702 + 0.0077 -0.2578 0.0142 0.5287 0.0515 + 140. (0.00018) RY ( 7) C 2 s( 7.04%)p 0.63( 4.46%)d12.57( 88.50%) + 0.0000 0.0009 0.1144 0.2394 -0.0022 + -0.0173 -0.0044 0.0629 -0.0048 -0.2007 + -0.2690 0.2252 -0.3583 0.1556 -0.0037 + 0.1001 0.2713 -0.4081 0.5612 -0.2102 + 141. (0.00013) RY ( 8) C 2 s( 10.62%)p 0.20( 2.17%)d 8.21( 87.21%) + 0.0000 0.0004 -0.1760 0.2744 0.0256 + 0.0050 -0.0116 0.0871 -0.0069 0.1149 + 0.1113 -0.2197 0.1382 0.5252 -0.1300 + -0.2229 -0.0501 -0.5417 -0.1627 0.3570 + 142. (0.00008) RY ( 9) C 2 s( 6.61%)p 0.51( 3.35%)d13.62( 90.04%) + 143. (0.00007) RY (10) C 2 s( 5.58%)p 0.18( 1.02%)d16.73( 93.40%) + 144. (0.00005) RY (11) C 2 s( 24.02%)p 0.13( 3.11%)d 3.03( 72.87%) + 145. (0.00002) RY (12) C 2 s( 15.55%)p 0.55( 8.49%)d 4.89( 75.96%) + 146. (0.00002) RY (13) C 2 s( 30.64%)p 0.50( 15.38%)d 1.76( 53.97%) + 147. (0.00001) RY (14) C 2 s( 1.53%)p 3.05( 4.65%)d61.46( 93.82%) + 148. (0.00000) RY (15) C 2 s( 6.47%)p 1.00( 6.45%)d13.46( 87.08%) + 149. (0.00186) RY ( 1) C 3 s( 1.53%)p58.64( 89.52%)d 5.86( 8.95%) + 0.0000 -0.0233 0.1192 0.0229 0.0149 + 0.4231 0.0301 0.8374 0.0000 0.1174 + 0.0454 -0.0750 -0.1019 0.0602 -0.2069 + 0.1209 -0.0329 0.0550 0.0086 0.0789 + 150. (0.00074) RY ( 2) C 3 s( 12.55%)p 4.73( 59.41%)d 2.23( 28.04%) + 0.0000 0.0177 0.3538 -0.0030 0.0008 + -0.0275 0.0019 -0.0554 0.0157 0.7681 + -0.0621 0.2002 0.1405 -0.0011 0.2675 + 0.0117 0.0502 -0.1518 -0.1701 0.3009 + 151. (0.00057) RY ( 3) C 3 s( 0.00%)p 1.00( 54.74%)d 0.83( 45.26%) + 0.0000 -0.0001 0.0068 0.0008 0.0392 + -0.6584 -0.0196 0.3345 0.0004 -0.0047 + 0.1958 -0.0407 -0.4645 0.2282 0.2381 + -0.1146 0.2671 -0.0594 -0.0069 0.0051 + 152. (0.00039) RY ( 4) C 3 s( 49.71%)p 0.35( 17.43%)d 0.66( 32.86%) + 0.0000 0.0004 0.7049 -0.0125 0.0006 + 0.0094 0.0026 0.0074 0.0179 -0.4170 + 0.3171 -0.0223 0.0940 -0.0586 0.1932 + -0.1217 -0.2595 0.0288 -0.3080 -0.0104 + 153. (0.00031) RY ( 5) C 3 s( 0.01%)p15.31( 0.20%)d99.99( 99.79%) + 0.0000 -0.0001 0.0114 -0.0014 0.0064 + 0.0380 -0.0031 -0.0184 0.0003 -0.0134 + 0.4769 -0.2478 0.3181 -0.2662 -0.1514 + 0.1280 0.6254 -0.3265 -0.0014 -0.0058 + 154. (0.00015) RY ( 6) C 3 s( 12.14%)p 0.40( 4.83%)d 6.84( 83.02%) + 0.0000 -0.0084 0.3466 -0.0353 0.0006 + -0.0980 0.0014 -0.1930 -0.0190 -0.0332 + -0.2605 0.1248 -0.3531 0.0288 -0.7175 + 0.0593 0.1989 -0.0936 -0.2127 0.0968 + 155. (0.00007) RY ( 7) C 3 s( 0.00%)p 1.00( 5.61%)d16.83( 94.39%) + 156. (0.00006) RY ( 8) C 3 s( 46.76%)p 0.08( 3.75%)d 1.06( 49.49%) + 157. (0.00004) RY ( 9) C 3 s( 0.05%)p99.99( 39.52%)d99.99( 60.43%) + 158. (0.00002) RY (10) C 3 s( 15.84%)p 0.50( 7.84%)d 4.82( 76.32%) + 159. (0.00002) RY (11) C 3 s( 21.39%)p 0.15( 3.18%)d 3.53( 75.43%) + 160. (0.00001) RY (12) C 3 s( 36.24%)p 0.36( 12.93%)d 1.40( 50.83%) + 161. (0.00001) RY (13) C 3 s( 0.07%)p 3.59( 0.27%)d99.99( 99.66%) + 162. (0.00000) RY (14) C 3 s( 0.55%)p 0.97( 0.53%)d99.99( 98.92%) + 163. (0.00000) RY (15) C 3 s( 3.29%)p 0.20( 0.66%)d29.22( 96.05%) + 164. (0.00274) RY ( 1) C 4 s( 1.08%)p85.45( 91.91%)d 6.52( 7.01%) + 0.0000 0.0030 0.0967 0.0374 -0.0315 + -0.4363 -0.0160 0.2904 -0.0130 -0.8019 + -0.1534 0.0992 0.0580 -0.0304 0.0374 + 0.1050 0.1123 -0.0334 0.0463 0.0646 + 165. (0.00194) RY ( 2) C 4 s( 8.06%)p 8.32( 67.10%)d 3.08( 24.84%) + 0.0000 0.0125 0.2826 -0.0246 0.0133 + 0.6319 -0.0175 -0.3011 -0.0066 -0.4248 + 0.1155 -0.1086 -0.0466 0.1591 -0.2259 + 0.0774 0.1594 -0.2360 0.2319 -0.0627 + 166. (0.00120) RY ( 3) C 4 s( 30.16%)p 1.58( 47.53%)d 0.74( 22.30%) + 0.0000 -0.0059 0.5454 -0.0646 -0.0083 + 0.2197 -0.0225 0.6241 0.0170 0.1915 + -0.2483 -0.0348 0.1481 -0.0953 -0.1158 + -0.2804 -0.0167 -0.1670 -0.0658 0.0681 + 167. (0.00071) RY ( 4) C 4 s( 12.17%)p 0.53( 6.46%)d 6.69( 81.37%) + 0.0000 -0.0036 0.3249 0.1271 0.0047 + 0.0010 0.0125 -0.2517 -0.0071 -0.0320 + 0.2747 0.0263 0.1662 -0.1289 0.4641 + -0.0345 0.2793 -0.1319 -0.5726 0.2312 + 168. (0.00045) RY ( 5) C 4 s( 15.63%)p 1.72( 26.87%)d 3.68( 57.50%) + 0.0000 0.0126 0.3944 -0.0251 0.0189 + -0.4520 -0.0032 -0.2328 -0.0088 0.0988 + 0.3124 -0.3880 0.2520 -0.0622 -0.3489 + 0.0822 -0.2807 -0.0645 0.1763 0.1302 + 169. (0.00020) RY ( 6) C 4 s( 23.90%)p 0.06( 1.48%)d 3.12( 74.62%) + 0.0000 -0.0053 0.4802 0.0914 -0.0087 + -0.0500 0.0046 -0.1106 0.0035 0.0035 + -0.1920 0.1178 -0.5291 0.2524 0.0339 + 0.2509 -0.3242 0.3296 -0.2339 -0.1388 + 170. (0.00016) RY ( 7) C 4 s( 3.86%)p 1.14( 4.41%)d23.73( 91.73%) + 0.0000 0.0071 0.1361 0.1417 -0.0237 + -0.0112 -0.0233 -0.1352 0.0094 0.1565 + -0.5028 -0.3901 0.1841 -0.0325 0.2805 + 0.2681 0.3935 0.2697 0.3134 0.0306 + 171. (0.00012) RY ( 8) C 4 s( 5.13%)p 1.18( 6.04%)d17.31( 88.83%) + 0.0000 0.0028 0.2166 -0.0663 0.0074 + -0.1362 0.0151 -0.1079 -0.0118 0.1726 + 0.0611 0.6123 0.2673 -0.0796 -0.2874 + 0.1562 0.3904 0.1235 0.0605 -0.3918 + 172. (0.00006) RY ( 9) C 4 s( 4.66%)p 1.51( 7.05%)d18.95( 88.29%) + 173. (0.00005) RY (10) C 4 s( 4.46%)p 1.89( 8.44%)d19.52( 87.09%) + 174. (0.00003) RY (11) C 4 s( 20.49%)p 1.04( 21.40%)d 2.84( 58.11%) + 175. (0.00003) RY (12) C 4 s( 52.44%)p 0.02( 1.21%)d 0.88( 46.34%) + 176. (0.00001) RY (13) C 4 s( 2.33%)p 0.57( 1.32%)d41.34( 96.35%) + 177. (0.00001) RY (14) C 4 s( 11.58%)p 0.78( 8.98%)d 6.86( 79.44%) + 178. (0.00000) RY (15) C 4 s( 4.09%)p 0.06( 0.25%)d23.42( 95.67%) + 179. (0.00294) RY ( 1) C 5 s( 0.15%)p99.99( 92.42%)d50.08( 7.44%) + 0.0000 -0.0113 0.0360 0.0080 -0.0358 + -0.7967 -0.0074 -0.3981 0.0170 0.3597 + 0.0020 -0.0478 0.1169 -0.0651 0.0271 + -0.0248 0.0789 -0.0994 -0.1583 0.1079 + 180. (0.00152) RY ( 2) C 5 s( 52.32%)p 0.66( 34.47%)d 0.25( 13.21%) + 0.0000 0.0001 0.7229 -0.0241 0.0070 + 0.1244 0.0036 -0.5097 0.0169 -0.2629 + -0.0555 0.1104 -0.1318 0.1624 0.0417 + -0.0894 -0.0798 0.1432 0.0417 0.1864 + 181. (0.00106) RY ( 3) C 5 s( 1.74%)p35.77( 62.29%)d20.65( 35.96%) + 0.0000 -0.0099 0.0897 0.0962 0.0013 + -0.4077 0.0232 0.2383 0.0210 -0.6316 + -0.2467 0.0277 -0.0660 -0.0052 -0.3639 + 0.0598 0.3408 -0.1430 0.1088 -0.0956 + 182. (0.00067) RY ( 4) C 5 s( 0.07%)p99.99( 11.79%)d99.99( 88.14%) + 0.0000 -0.0020 -0.0141 0.0229 -0.0027 + 0.0077 0.0116 -0.0589 0.0097 -0.3378 + 0.4332 -0.1823 0.3254 -0.1542 -0.2852 + 0.1792 -0.2637 0.1596 -0.5650 0.0559 + 183. (0.00038) RY ( 5) C 5 s( 18.23%)p 1.50( 27.27%)d 2.99( 54.50%) + 0.0000 0.0072 0.4268 -0.0037 0.0067 + -0.2197 -0.0244 0.4672 -0.0018 0.0745 + 0.5688 -0.1291 0.1381 -0.0200 0.1257 + -0.1846 -0.0541 0.0183 0.3635 -0.0006 + 184. (0.00022) RY ( 6) C 5 s( 10.87%)p 0.71( 7.67%)d 7.49( 81.46%) + 0.0000 0.0020 0.3016 0.1332 0.0010 + -0.0333 0.0019 0.1933 0.0045 0.1955 + 0.0507 -0.0414 -0.6304 -0.0749 0.0184 + 0.1733 -0.0612 -0.1618 -0.4400 -0.3916 + 185. (0.00020) RY ( 7) C 5 s( 2.19%)p 4.33( 9.48%)d40.35( 88.33%) + 0.0000 -0.0036 -0.0723 0.1290 0.0001 + -0.0068 -0.0186 -0.2022 -0.0214 -0.2303 + 0.2383 0.0699 0.0329 -0.0526 0.4698 + 0.6559 0.0265 -0.3435 0.2162 -0.0387 + 186. (0.00015) RY ( 8) C 5 s( 7.77%)p 0.68( 5.26%)d11.19( 86.97%) + 0.0000 -0.0029 0.2750 -0.0455 -0.0134 + 0.1270 0.0085 0.1867 -0.0034 0.0370 + -0.2483 -0.1037 0.4655 0.0254 0.4157 + 0.0106 0.4954 0.0335 -0.3836 -0.1154 + 187. (0.00007) RY ( 9) C 5 s( 4.53%)p 0.41( 1.86%)d20.67( 93.61%) + 188. (0.00005) RY (10) C 5 s( 1.76%)p11.33( 19.93%)d44.50( 78.31%) + 189. (0.00003) RY (11) C 5 s( 2.25%)p 0.55( 1.24%)d42.84( 96.50%) + 190. (0.00002) RY (12) C 5 s( 42.68%)p 0.18( 7.85%)d 1.16( 49.47%) + 191. (0.00001) RY (13) C 5 s( 47.50%)p 0.25( 11.76%)d 0.86( 40.74%) + 192. (0.00001) RY (14) C 5 s( 7.15%)p 0.70( 5.04%)d12.27( 87.80%) + 193. (0.00000) RY (15) C 5 s( 0.85%)p 2.56( 2.19%)d99.99( 96.96%) + 194. (0.00302) RY ( 1) C 6 s( 2.96%)p31.51( 93.28%)d 1.27( 3.76%) + 0.0000 -0.0270 0.1602 0.0566 0.0003 + -0.1381 -0.0006 -0.2646 -0.0454 -0.9174 + 0.0456 -0.0064 0.0694 -0.0391 0.1282 + -0.0773 -0.0361 0.0035 0.0587 0.0444 + 195. (0.00088) RY ( 2) C 6 s( 8.00%)p 8.30( 66.41%)d 3.20( 25.59%) + 0.0000 0.0197 0.2808 -0.0287 0.0045 + 0.3451 0.0076 0.7088 -0.0027 -0.2063 + -0.2917 0.2317 0.0004 -0.0399 0.0265 + -0.0773 0.2030 -0.1655 0.1693 0.1075 + 196. (0.00081) RY ( 3) C 6 s( 0.01%)p99.99( 57.81%)d99.99( 42.18%) + 0.0000 0.0000 0.0114 0.0027 0.0306 + -0.6845 -0.0147 0.3290 0.0008 0.0129 + -0.2577 0.0987 0.3788 -0.1433 -0.1908 + 0.0856 -0.3430 0.1409 0.0184 0.0009 + 197. (0.00058) RY ( 4) C 6 s( 0.04%)p99.99( 5.75%)d99.99( 94.21%) + 0.0000 0.0004 0.0200 0.0006 -0.0226 + 0.2144 0.0125 -0.1042 -0.0004 0.0081 + 0.2448 -0.0867 0.7423 -0.2165 -0.3550 + 0.1144 0.3470 -0.1283 0.0272 0.0046 + 198. (0.00033) RY ( 5) C 6 s( 1.13%)p10.09( 11.43%)d77.15( 87.44%) + 0.0000 0.0024 0.1062 0.0071 0.0169 + -0.1465 0.0345 -0.2701 -0.0184 0.1345 + -0.1822 0.0706 -0.0412 0.1258 0.0084 + 0.1965 0.1617 -0.0733 0.8651 -0.0117 + 199. (0.00023) RY ( 6) C 6 s( 54.42%)p 0.18( 9.95%)d 0.65( 35.63%) + 0.0000 -0.0047 0.7272 -0.1242 -0.0004 + -0.0967 -0.0003 -0.1607 -0.0082 0.2534 + 0.0540 0.0787 0.2209 0.0503 0.4888 + 0.0495 -0.0251 -0.0761 -0.2028 0.0838 + 200. (0.00008) RY ( 7) C 6 s( 6.78%)p 4.19( 28.36%)d 9.57( 64.86%) + 201. (0.00007) RY ( 8) C 6 s( 37.10%)p 0.11( 4.13%)d 1.58( 58.77%) + 202. (0.00006) RY ( 9) C 6 s( 0.05%)p20.22( 0.94%)d99.99( 99.01%) + 203. (0.00004) RY (10) C 6 s( 10.68%)p 0.70( 7.52%)d 7.66( 81.81%) + 204. (0.00002) RY (11) C 6 s( 14.26%)p 0.32( 4.52%)d 5.70( 81.22%) + 205. (0.00002) RY (12) C 6 s( 56.31%)p 0.03( 1.55%)d 0.75( 42.15%) + 206. (0.00001) RY (13) C 6 s( 0.02%)p99.99( 3.68%)d99.99( 96.31%) + 207. (0.00001) RY (14) C 6 s( 5.80%)p 0.84( 4.87%)d15.41( 89.34%) + 208. (0.00000) RY (15) C 6 s( 2.58%)p 0.13( 0.34%)d37.56( 97.08%) + 209. (0.00294) RY ( 1) C 7 s( 0.16%)p99.99( 92.42%)d46.52( 7.43%) + 0.0000 -0.0103 0.0386 -0.0001 0.0148 + 0.1409 -0.0336 -0.8724 0.0177 0.3762 + -0.0832 0.0778 -0.0412 0.0140 0.1102 + -0.0570 -0.0340 0.0724 -0.1659 0.1002 + 210. (0.00157) RY ( 2) C 7 s( 51.47%)p 0.68( 35.14%)d 0.26( 13.40%) + 0.0000 -0.0003 0.7169 -0.0278 -0.0011 + -0.4921 0.0084 -0.1996 0.0161 -0.2628 + 0.0731 -0.1012 0.1284 -0.1669 -0.0735 + 0.0733 0.0953 -0.1411 0.0277 0.1830 + 211. (0.00111) RY ( 3) C 7 s( 2.38%)p27.29( 65.02%)d13.68( 32.60%) + 0.0000 -0.0103 0.1118 0.1059 0.0176 + 0.4507 0.0154 -0.1998 0.0216 -0.6373 + -0.3756 0.1216 -0.2671 0.0437 -0.2567 + 0.0118 0.1249 0.0228 0.0979 -0.0713 + 212. (0.00070) RY ( 4) C 7 s( 0.05%)p99.99( 9.87%)d99.99( 90.08%) + 0.0000 -0.0015 0.0049 0.0227 0.0087 + -0.0315 0.0034 -0.0228 0.0092 -0.3114 + 0.4204 -0.1954 -0.4160 0.2069 0.1128 + -0.0273 -0.3712 0.1150 -0.5503 0.0527 + 213. (0.00041) RY ( 5) C 7 s( 18.52%)p 1.49( 27.69%)d 2.90( 53.78%) + 0.0000 0.0073 0.4302 -0.0098 -0.0250 + 0.5032 -0.0091 0.1025 -0.0028 0.1120 + 0.2342 -0.0369 0.0434 -0.1563 0.1815 + -0.1221 -0.4893 0.0820 0.4004 0.0317 + 214. (0.00022) RY ( 6) C 7 s( 9.66%)p 0.90( 8.68%)d 8.46( 81.67%) + 0.0000 0.0029 0.2894 0.1132 0.0013 + 0.1810 0.0040 0.0916 0.0071 0.2134 + 0.0869 0.0997 0.3377 0.1391 -0.5763 + -0.0214 -0.0328 0.0850 -0.4142 -0.3916 + 215. (0.00021) RY ( 7) C 7 s( 3.09%)p 2.14( 6.62%)d29.18( 90.28%) + 0.0000 -0.0035 -0.0135 0.1753 -0.0140 + -0.1203 -0.0109 -0.0993 -0.0205 -0.2029 + 0.0174 0.3622 0.3754 0.5900 0.2721 + 0.3477 -0.2379 0.0359 0.1543 -0.0750 + 216. (0.00015) RY ( 8) C 7 s( 9.27%)p 0.68( 6.32%)d 9.10( 84.41%) + 0.0000 -0.0021 0.3017 -0.0414 0.0160 + 0.0901 -0.0050 0.2268 -0.0010 0.0575 + -0.5360 -0.1003 0.0545 -0.0266 0.5764 + 0.0082 0.0780 0.1207 -0.3978 -0.1783 + 217. (0.00007) RY ( 9) C 7 s( 4.29%)p 0.64( 2.77%)d21.64( 92.94%) + 218. (0.00005) RY (10) C 7 s( 2.80%)p 6.72( 18.82%)d27.98( 78.38%) + 219. (0.00003) RY (11) C 7 s( 8.64%)p 0.20( 1.75%)d10.37( 89.61%) + 220. (0.00002) RY (12) C 7 s( 37.08%)p 0.16( 5.87%)d 1.54( 57.05%) + 221. (0.00002) RY (13) C 7 s( 44.97%)p 0.32( 14.33%)d 0.91( 40.70%) + 222. (0.00001) RY (14) C 7 s( 6.73%)p 0.52( 3.48%)d13.34( 89.79%) + 223. (0.00000) RY (15) C 7 s( 0.94%)p 1.88( 1.76%)d99.99( 97.30%) + 224. (0.00322) RY ( 1) C 8 s( 2.84%)p29.25( 83.04%)d 4.98( 14.13%) + 0.0000 0.0076 0.1664 0.0252 -0.0391 + 0.4048 0.0025 -0.7665 -0.0191 -0.2774 + -0.0030 0.0558 -0.2819 0.0958 0.1970 + 0.0169 0.0053 0.0870 0.0514 0.0109 + 225. (0.00191) RY ( 2) C 8 s( 1.53%)p50.28( 76.77%)d14.21( 21.70%) + 0.0000 -0.0156 0.1106 0.0529 -0.0094 + 0.7239 0.0417 0.4798 -0.0183 -0.1067 + 0.3098 -0.1027 -0.1708 -0.0832 0.0102 + -0.0359 0.2108 -0.1588 0.0528 -0.0227 + 226. (0.00141) RY ( 3) C 8 s( 23.84%)p 2.51( 59.95%)d 0.68( 16.21%) + 0.0000 -0.0013 0.4882 -0.0037 -0.0178 + 0.0512 0.0176 -0.1320 0.0066 0.7608 + 0.0004 -0.1262 -0.0843 -0.1589 -0.0557 + 0.1364 0.1039 0.1058 0.1411 -0.2240 + 227. (0.00082) RY ( 4) C 8 s( 43.29%)p 0.51( 22.03%)d 0.80( 34.68%) + 0.0000 0.0059 0.6490 -0.1084 0.0072 + -0.1519 0.0017 0.3361 -0.0079 -0.2900 + -0.1949 0.0694 -0.2703 0.1188 0.1488 + 0.0468 -0.3803 0.1993 -0.0843 0.0317 + 228. (0.00048) RY ( 5) C 8 s( 15.15%)p 0.40( 6.04%)d 5.20( 78.81%) + 0.0000 -0.0122 0.3650 0.1346 0.0165 + -0.0565 0.0205 -0.1670 -0.0070 -0.1691 + 0.4369 -0.0633 0.3232 0.0194 -0.5648 + 0.0951 0.0276 0.0295 -0.3300 0.2230 + 229. (0.00036) RY ( 6) C 8 s( 5.37%)p 0.41( 2.18%)d17.20( 92.45%) + 0.0000 -0.0014 -0.1099 0.2041 -0.0108 + -0.0512 0.0168 -0.0219 -0.0153 0.1344 + 0.5076 -0.0354 -0.0911 0.1347 -0.0018 + -0.1740 -0.6227 0.0049 0.4639 0.0763 + 230. (0.00019) RY ( 7) C 8 s( 10.44%)p 0.42( 4.40%)d 8.16( 85.16%) + 0.0000 0.0022 0.1394 0.2915 -0.0024 + 0.0520 -0.0046 0.0454 -0.0047 -0.1980 + -0.2813 0.4420 0.2226 0.0201 -0.3162 + 0.1803 0.1115 -0.0771 0.5925 -0.1588 + 231. (0.00014) RY ( 8) C 8 s( 13.98%)p 0.20( 2.82%)d 5.95( 83.20%) + 0.0000 -0.0010 -0.1963 0.3182 -0.0252 + 0.0856 0.0127 0.0663 -0.0075 0.1249 + 0.0448 0.4460 -0.1881 -0.4576 0.0493 + 0.2920 -0.1116 0.3980 -0.2210 0.2811 + 232. (0.00008) RY ( 9) C 8 s( 5.18%)p 0.38( 1.98%)d17.94( 92.84%) + 233. (0.00006) RY (10) C 8 s( 6.83%)p 0.10( 0.69%)d13.55( 92.48%) + 234. (0.00005) RY (11) C 8 s( 22.42%)p 0.18( 4.02%)d 3.28( 73.56%) + 235. (0.00003) RY (12) C 8 s( 10.67%)p 0.95( 10.19%)d 7.42( 79.14%) + 236. (0.00002) RY (13) C 8 s( 31.47%)p 0.55( 17.40%)d 1.62( 51.13%) + 237. (0.00001) RY (14) C 8 s( 2.10%)p 1.21( 2.54%)d45.46( 95.36%) + 238. (0.00000) RY (15) C 8 s( 4.94%)p 1.31( 6.50%)d17.92( 88.56%) + 239. (0.01168) RY ( 1) C 9 s( 0.64%)p99.99( 95.55%)d 5.94( 3.81%) + 0.0000 0.0144 0.0576 -0.0537 0.0404 + -0.7718 -0.0220 0.5525 -0.0191 0.2282 + 0.0129 -0.0423 -0.0727 0.0121 0.0490 + -0.0020 0.1639 -0.0319 0.0146 -0.0133 + 240. (0.00647) RY ( 2) C 9 s( 18.04%)p 3.42( 61.64%)d 1.13( 20.32%) + 0.0000 0.0470 0.4221 0.0088 -0.0365 + 0.2915 -0.0481 0.6230 0.0403 -0.3715 + 0.2558 -0.0273 0.1056 -0.0496 -0.2125 + 0.0176 -0.2700 0.0169 0.0663 -0.0197 + 241. (0.00316) RY ( 3) C 9 s( 0.33%)p 6.55( 2.16%)d99.99( 97.50%) + 0.0000 -0.0100 0.0458 0.0334 -0.0137 + -0.0024 -0.0215 -0.0220 -0.0590 -0.1305 + -0.0791 -0.0270 0.4715 -0.0299 -0.4970 + 0.0691 0.6219 -0.0401 -0.3081 0.0986 + 242. (0.00221) RY ( 4) C 9 s( 15.73%)p 0.60( 9.39%)d 4.76( 74.88%) + 0.0000 -0.0002 0.3639 0.1576 0.0167 + 0.2034 0.0049 0.1600 0.0007 -0.1631 + -0.5384 -0.0219 -0.2198 0.1640 0.4796 + 0.0975 0.3654 0.0150 -0.0860 0.0509 + 243. (0.00134) RY ( 5) C 9 s( 0.90%)p 5.07( 4.56%)d99.99( 94.55%) + 0.0000 0.0045 0.0931 -0.0171 0.0252 + 0.1692 -0.0327 -0.0380 0.0114 0.1168 + 0.5220 0.0312 -0.4283 -0.2564 0.0059 + 0.0967 0.5353 0.2588 0.2412 -0.0408 + 244. (0.00097) RY ( 6) C 9 s( 5.07%)p13.69( 69.47%)d 5.02( 25.45%) + 0.0000 -0.0116 0.2246 0.0126 0.0133 + 0.2942 0.0047 0.1288 0.0415 0.7679 + 0.0519 0.1921 0.2068 0.0071 0.0629 + 0.2147 -0.0744 -0.0792 -0.2768 -0.1833 + 245. (0.00028) RY ( 7) C 9 s( 49.09%)p 0.35( 16.99%)d 0.69( 33.92%) + 0.0000 -0.0150 0.6408 -0.2830 -0.0101 + -0.1911 -0.0212 -0.3594 0.0061 0.0604 + -0.1769 -0.0419 -0.0522 -0.3972 -0.1503 + -0.0253 -0.0959 -0.2680 0.1820 0.0909 + 246. (0.00012) RY ( 8) C 9 s( 56.57%)p 0.03( 1.63%)d 0.74( 41.80%) + 0.0000 0.0027 0.1120 0.7437 0.0045 + -0.0805 0.0014 -0.0960 -0.0022 -0.0233 + 0.2117 0.0154 -0.0522 -0.0796 0.0322 + -0.3322 0.0374 -0.4596 -0.0650 -0.1889 + 247. (0.00010) RY ( 9) C 9 s( 7.96%)p 0.42( 3.37%)d11.14( 88.66%) + 0.0000 0.0016 0.2814 -0.0214 -0.0011 + -0.1300 -0.0001 -0.1276 -0.0009 -0.0238 + 0.0831 0.6355 0.0079 0.3053 -0.0371 + -0.4550 -0.0159 0.3790 -0.1171 0.1287 + 248. (0.00008) RY (10) C 9 s( 30.49%)p 0.18( 5.64%)d 2.10( 63.88%) + 249. (0.00004) RY (11) C 9 s( 9.82%)p 1.77( 17.40%)d 7.41( 72.78%) + 250. (0.00003) RY (12) C 9 s( 0.31%)p 0.97( 0.30%)d99.99( 99.39%) + 251. (0.00001) RY (13) C 9 s( 1.69%)p 3.50( 5.92%)d54.62( 92.39%) + 252. (0.00001) RY (14) C 9 s( 3.19%)p 2.18( 6.96%)d28.13( 89.85%) + 253. (0.00000) RY (15) C 9 s( 0.24%)p 0.47( 0.11%)d99.99( 99.65%) + 254. (0.01144) RY ( 1) C 10 s( 0.75%)p99.99( 95.48%)d 4.99( 3.76%) + 0.0000 0.0139 0.0671 -0.0534 -0.0430 + 0.9181 0.0163 -0.2471 -0.0181 0.2200 + -0.1449 0.0203 0.1023 -0.0128 -0.0264 + 0.0083 -0.0526 0.0415 0.0140 -0.0113 + 255. (0.00641) RY ( 2) C 10 s( 17.71%)p 3.47( 61.45%)d 1.18( 20.84%) + 0.0000 0.0464 0.4182 0.0090 -0.0140 + 0.2941 -0.0535 0.5689 0.0451 -0.4464 + 0.3063 -0.0191 -0.2593 0.0390 -0.0577 + -0.0296 -0.1782 0.0308 0.0910 -0.0156 + 256. (0.00323) RY ( 3) C 10 s( 0.80%)p 3.03( 2.42%)d99.99( 96.78%) + 0.0000 -0.0130 0.0807 0.0361 -0.0151 + -0.0291 -0.0264 -0.0328 -0.0576 -0.1344 + -0.7089 0.0452 -0.5987 0.0858 0.0268 + 0.0369 -0.1232 0.0225 -0.2705 0.0805 + 257. (0.00217) RY ( 4) C 10 s( 14.68%)p 0.68( 9.99%)d 5.13( 75.32%) + 0.0000 0.0015 0.3479 0.1606 -0.0034 + 0.0017 0.0165 0.2348 0.0004 -0.2110 + -0.4045 -0.0203 0.5542 -0.0207 0.1565 + 0.2014 0.4460 0.0082 -0.1324 0.0127 + 258. (0.00134) RY ( 5) C 10 s( 1.25%)p 4.45( 5.55%)d74.76( 93.21%) + 0.0000 0.0049 0.1086 -0.0257 -0.0413 + -0.1324 0.0035 0.1440 0.0147 0.1236 + -0.3421 -0.2176 0.3706 0.2446 -0.3334 + -0.1472 -0.5924 -0.0779 0.2830 -0.0260 + 259. (0.00100) RY ( 6) C 10 s( 5.13%)p13.54( 69.53%)d 4.94( 25.34%) + 0.0000 -0.0107 0.2263 0.0055 -0.0022 + -0.0491 0.0173 0.4035 0.0386 0.7268 + 0.0758 0.1483 -0.0946 0.1378 0.1646 + 0.0913 -0.0279 -0.1503 -0.3024 -0.2178 + 260. (0.00026) RY ( 7) C 10 s( 46.83%)p 0.34( 16.09%)d 0.79( 37.08%) + 0.0000 -0.0155 0.6241 -0.2803 -0.0096 + -0.1652 -0.0193 -0.3499 0.0091 0.1034 + 0.0431 0.2567 -0.0738 0.2345 -0.0686 + -0.3047 0.2228 0.1911 0.2216 0.0987 + 261. (0.00011) RY ( 8) C 10 s( 36.99%)p 0.04( 1.46%)d 1.66( 61.55%) + 0.0000 0.0061 0.1320 0.5937 -0.0043 + -0.0454 0.0056 -0.1095 -0.0020 -0.0222 + -0.0007 0.4763 0.0969 -0.4123 -0.0218 + -0.3068 -0.2633 0.1062 -0.0808 -0.1661 + 262. (0.00009) RY ( 9) C 10 s( 22.17%)p 0.36( 8.03%)d 3.15( 69.80%) + 263. (0.00007) RY (10) C 10 s( 36.16%)p 0.03( 0.94%)d 1.74( 62.91%) + 264. (0.00004) RY (11) C 10 s( 9.84%)p 1.84( 18.10%)d 7.33( 72.07%) + 265. (0.00002) RY (12) C 10 s( 1.51%)p 0.04( 0.06%)d64.98( 98.42%) + 266. (0.00001) RY (13) C 10 s( 2.39%)p 2.10( 5.02%)d38.72( 92.59%) + 267. (0.00001) RY (14) C 10 s( 3.69%)p 1.85( 6.81%)d24.28( 89.50%) + 268. (0.00000) RY (15) C 10 s( 0.18%)p 0.80( 0.14%)d99.99( 99.68%) + 269. (0.00058) RY ( 1) H 11 s( 3.06%)p31.68( 96.94%) + -0.0027 0.1749 -0.4381 0.2420 0.1081 + -0.0107 -0.7483 0.3836 + 270. (0.00051) RY ( 2) H 11 s( 85.86%)p 0.16( 14.14%) + 0.0136 0.9265 0.2870 -0.0781 0.2076 + -0.0359 0.0063 -0.0924 + 271. (0.00030) RY ( 3) H 11 s( 3.62%)p26.62( 96.38%) + 0.0019 0.1903 0.1087 -0.0494 -0.8814 + 0.3750 -0.0877 0.1562 + 272. (0.00013) RY ( 4) H 11 s( 6.87%)p13.55( 93.13%) + -0.0234 0.2611 -0.7896 0.1683 -0.1630 + -0.0454 0.4010 -0.3003 + 273. (0.00001) RY ( 5) H 11 s( 0.63%)p99.99( 99.37%) + 274. (0.00001) RY ( 6) H 11 s( 0.07%)p99.99( 99.93%) + 275. (0.00000) RY ( 7) H 11 s( 0.11%)p99.99( 99.89%) + 276. (0.00054) RY ( 1) H 12 s( 0.48%)p99.99( 99.52%) + -0.0068 0.0692 0.4921 -0.2450 -0.5774 + 0.3406 0.3959 -0.2949 + 277. (0.00038) RY ( 2) H 12 s( 78.38%)p 0.28( 21.62%) + 0.0013 0.8853 0.3408 -0.0887 0.2107 + -0.1021 -0.1707 0.0903 + 278. (0.00023) RY ( 3) H 12 s( 17.58%)p 4.69( 82.42%) + 0.0136 0.4190 -0.6024 0.3506 -0.0528 + 0.1529 0.5033 -0.2429 + 279. (0.00010) RY ( 4) H 12 s( 1.84%)p53.26( 98.16%) + 280. (0.00002) RY ( 5) H 12 s( 0.19%)p99.99( 99.81%) + 281. (0.00001) RY ( 6) H 12 s( 1.61%)p61.01( 98.39%) + 282. (0.00000) RY ( 7) H 12 s( 0.12%)p99.99( 99.88%) + 283. (0.00073) RY ( 1) H 13 s( 0.40%)p99.99( 99.60%) + -0.0089 0.0626 0.0281 -0.0141 0.0860 + -0.0364 0.9367 -0.3301 + 284. (0.00067) RY ( 2) H 13 s( 0.00%)p 1.00(100.00%) + -0.0001 0.0011 0.8648 -0.2236 -0.4350 + 0.1127 0.0133 -0.0048 + 285. (0.00021) RY ( 3) H 13 s( 60.80%)p 0.64( 39.20%) + 0.0203 0.7795 0.2688 -0.0528 0.5318 + -0.1087 -0.1357 -0.0621 + 286. (0.00009) RY ( 4) H 13 s( 37.30%)p 1.68( 62.70%) + 287. (0.00001) RY ( 5) H 13 s( 1.04%)p95.04( 98.96%) + 288. (0.00001) RY ( 6) H 13 s( 0.70%)p99.99( 99.30%) + 289. (0.00000) RY ( 7) H 13 s( 0.00%)p 1.00(100.00%) + 290. (0.00077) RY ( 1) H 14 s( 19.34%)p 4.17( 80.66%) + -0.0030 0.4398 0.6150 -0.2562 -0.5497 + 0.2093 0.1276 -0.0195 + 291. (0.00057) RY ( 2) H 14 s( 8.02%)p11.47( 91.98%) + 0.0055 0.2831 0.4905 -0.0977 0.6484 + -0.1734 -0.4295 0.1866 + 292. (0.00035) RY ( 3) H 14 s( 69.25%)p 0.44( 30.75%) + 0.0104 0.8321 -0.4221 0.1767 0.1291 + -0.1132 0.2616 -0.0126 + 293. (0.00014) RY ( 4) H 14 s( 2.08%)p47.02( 97.92%) + -0.0253 0.1421 -0.2425 0.2037 -0.4487 + -0.0254 -0.7532 0.3310 + 294. (0.00002) RY ( 5) H 14 s( 1.33%)p74.23( 98.67%) + 295. (0.00001) RY ( 6) H 14 s( 0.13%)p99.99( 99.87%) + 296. (0.00000) RY ( 7) H 14 s( 0.08%)p99.99( 99.92%) + 297. (0.00071) RY ( 1) H 15 s( 6.04%)p15.56( 93.96%) + -0.0055 0.2457 0.7346 -0.3373 -0.4966 + 0.1652 -0.1104 0.0105 + 298. (0.00056) RY ( 2) H 15 s( 89.99%)p 0.11( 10.01%) + 0.0111 0.9485 -0.1955 0.1518 0.1093 + -0.0123 -0.1628 0.0170 + 299. (0.00035) RY ( 3) H 15 s( 0.94%)p99.99( 99.06%) + -0.0008 0.0970 0.4512 -0.2723 0.7481 + -0.2630 0.2878 -0.0347 + 300. (0.00015) RY ( 4) H 15 s( 2.31%)p42.36( 97.69%) + -0.0266 0.1495 0.0037 0.2392 -0.2416 + 0.1328 0.8939 -0.2110 + 301. (0.00002) RY ( 5) H 15 s( 0.48%)p99.99( 99.52%) + 302. (0.00001) RY ( 6) H 15 s( 0.25%)p99.99( 99.75%) + 303. (0.00000) RY ( 7) H 15 s( 0.23%)p99.99( 99.77%) + 304. (0.00160) RY ( 1) H 16 s( 1.22%)p80.66( 98.78%) + -0.0026 0.1106 -0.8396 0.1446 0.4911 + -0.0990 0.1038 -0.0136 + 305. (0.00139) RY ( 2) H 16 s( 42.24%)p 1.37( 57.76%) + -0.0111 0.6498 0.3275 -0.0857 0.2877 + -0.1089 0.6058 -0.0365 + 306. (0.00104) RY ( 3) H 16 s( 20.46%)p 3.89( 79.54%) + 0.0512 0.4494 -0.3812 0.0845 -0.7708 + 0.1730 0.1355 0.0240 + 307. (0.00046) RY ( 4) H 16 s( 33.60%)p 1.98( 66.40%) + -0.0207 0.5793 0.0964 0.0561 0.2013 + 0.1135 -0.7249 0.2695 + 308. (0.00004) RY ( 5) H 16 s( 1.60%)p61.64( 98.40%) + 309. (0.00003) RY ( 6) H 16 s( 1.14%)p86.56( 98.86%) + 310. (0.00001) RY ( 7) H 16 s( 0.20%)p99.99( 99.80%) + 311. (0.00092) RY ( 1) H 17 s( 1.04%)p95.34( 98.96%) + -0.0053 0.1017 -0.8548 0.2709 -0.2738 + 0.0870 0.2891 -0.1391 + 312. (0.00058) RY ( 2) H 17 s( 75.47%)p 0.33( 24.53%) + 0.0201 0.8685 0.2100 -0.0166 -0.4340 + 0.0640 -0.0900 0.0187 + 313. (0.00043) RY ( 3) H 17 s( 0.64%)p99.99( 99.36%) + -0.0020 0.0800 -0.3722 0.0481 0.1496 + -0.1221 -0.8532 0.2958 + 314. (0.00022) RY ( 4) H 17 s( 22.76%)p 3.39( 77.24%) + -0.0276 0.4762 -0.1368 -0.0269 0.8042 + -0.1768 0.2736 0.0128 + 315. (0.00001) RY ( 5) H 17 s( 0.18%)p99.99( 99.82%) + 316. (0.00001) RY ( 6) H 17 s( 0.16%)p99.99( 99.84%) + 317. (0.00000) RY ( 7) H 17 s( 0.02%)p99.99( 99.98%) + 318. (0.00060) RY ( 1) H 18 s( 3.85%)p25.00( 96.15%) + -0.0050 0.1961 -0.7804 0.3843 0.0722 + 0.0083 0.3769 -0.2396 + 319. (0.00040) RY ( 2) H 18 s( 81.88%)p 0.22( 18.12%) + 0.0048 0.9048 0.1211 -0.1111 0.3495 + -0.1042 -0.1122 0.0929 + 320. (0.00023) RY ( 3) H 18 s( 8.95%)p10.17( 91.05%) + 0.0137 0.2988 0.3134 -0.0911 -0.5698 + 0.3607 0.5497 -0.2170 + 321. (0.00011) RY ( 4) H 18 s( 3.41%)p28.35( 96.59%) + -0.0176 0.1837 -0.3809 -0.0422 -0.4994 + 0.4050 -0.5383 0.3404 + 322. (0.00002) RY ( 5) H 18 s( 0.65%)p99.99( 99.35%) + 323. (0.00001) RY ( 6) H 18 s( 1.37%)p72.12( 98.63%) + 324. (0.00000) RY ( 7) H 18 s( 0.11%)p99.99( 99.89%) + 325. (0.00075) RY ( 1) H 19 s( 19.13%)p 4.23( 80.87%) + -0.0033 0.4373 -0.7960 0.3256 0.2328 + -0.0998 0.0705 -0.0026 + 326. (0.00054) RY ( 2) H 19 s( 9.48%)p 9.55( 90.52%) + 0.0065 0.3078 0.3188 -0.1268 0.7417 + -0.1736 -0.4114 0.1952 + 327. (0.00035) RY ( 3) H 19 s( 68.31%)p 0.46( 31.69%) + 0.0099 0.8265 0.3085 -0.1705 -0.3103 + 0.0900 0.2946 -0.0379 + 328. (0.00014) RY ( 4) H 19 s( 2.00%)p48.90( 98.00%) + -0.0256 0.1392 -0.2077 -0.1510 -0.4613 + 0.1594 -0.7510 0.3343 + 329. (0.00002) RY ( 5) H 19 s( 1.12%)p88.27( 98.88%) + 330. (0.00001) RY ( 6) H 19 s( 0.10%)p99.99( 99.90%) + 331. (0.00000) RY ( 7) H 19 s( 0.10%)p99.99( 99.90%) + 332. (0.00060) RY ( 1) H 20 s( 0.67%)p99.99( 99.33%) + -0.0050 0.0820 0.5522 -0.1975 0.6991 + -0.3904 -0.0906 -0.0020 + 333. (0.00042) RY ( 2) H 20 s( 72.69%)p 0.38( 27.31%) + 0.0159 0.8524 -0.4255 0.0701 0.2097 + -0.1183 0.1540 -0.0742 + 334. (0.00034) RY ( 3) H 20 s( 19.96%)p 4.01( 80.04%) + -0.0072 0.4468 0.3825 -0.0442 -0.3278 + 0.2152 -0.6309 0.3167 + 335. (0.00011) RY ( 4) H 20 s( 6.55%)p14.27( 93.45%) + -0.0243 0.2548 0.5420 -0.1394 -0.4183 + 0.0151 0.5546 -0.3722 + 336. (0.00001) RY ( 5) H 20 s( 0.06%)p99.99( 99.94%) + 337. (0.00001) RY ( 6) H 20 s( 0.19%)p99.99( 99.81%) + 338. (0.00000) RY ( 7) H 20 s( 0.10%)p99.99( 99.90%) + 339. (0.00079) RY ( 1) H 21 s( 0.00%)p 1.00(100.00%) + -0.0002 0.0014 -0.8652 0.2362 0.4270 + -0.1156 -0.0006 -0.0005 + 340. (0.00064) RY ( 2) H 21 s( 0.78%)p99.99( 99.22%) + 0.0165 0.0868 0.3606 -0.1357 0.7312 + -0.2724 -0.4619 0.1464 + 341. (0.00045) RY ( 3) H 21 s( 98.58%)p 0.01( 1.42%) + 0.0042 0.9929 -0.0483 -0.0107 -0.1004 + -0.0194 -0.0063 -0.0351 + 342. (0.00017) RY ( 4) H 21 s( 0.24%)p99.99( 99.76%) + -0.0280 0.0405 0.1840 -0.1123 0.3747 + -0.2255 0.8537 -0.1759 + 343. (0.00002) RY ( 5) H 21 s( 0.32%)p99.99( 99.68%) + 344. (0.00001) RY ( 6) H 21 s( 0.32%)p99.99( 99.68%) + 345. (0.00001) RY ( 7) H 21 s( 0.00%)p 1.00(100.00%) + 346. (0.00058) RY ( 1) H 22 s( 2.67%)p36.51( 97.33%) + -0.0028 0.1632 0.3617 -0.1560 -0.2883 + 0.1884 -0.7446 0.3809 + 347. (0.00051) RY ( 2) H 22 s( 85.88%)p 0.16( 14.12%) + 0.0133 0.9266 0.0089 0.0153 0.3550 + -0.0852 0.0006 -0.0872 + 348. (0.00030) RY ( 3) H 22 s( 4.19%)p22.85( 95.81%) + 0.0018 0.2047 -0.7649 0.3256 -0.4453 + 0.1847 -0.0933 0.1610 + 349. (0.00013) RY ( 4) H 22 s( 6.74%)p13.83( 93.26%) + -0.0234 0.2586 0.3436 -0.1426 -0.7251 + 0.1078 0.4077 -0.3009 + 350. (0.00001) RY ( 5) H 22 s( 0.56%)p99.99( 99.44%) + 351. (0.00001) RY ( 6) H 22 s( 0.08%)p99.99( 99.92%) + 352. (0.00000) RY ( 7) H 22 s( 0.10%)p99.99( 99.90%) + 353. (0.00085) RY ( 1) H 23 s( 3.60%)p26.77( 96.40%) + -0.0030 0.1897 0.2258 -0.0856 -0.8344 + 0.2870 0.3195 -0.1582 + 354. (0.00054) RY ( 2) H 23 s( 76.16%)p 0.31( 23.84%) + 0.0185 0.8725 -0.4771 0.0822 0.0332 + -0.0169 -0.0476 0.0187 + 355. (0.00041) RY ( 3) H 23 s( 1.99%)p49.25( 98.01%) + -0.0008 0.1411 0.3132 -0.1357 -0.2532 + -0.0133 -0.8422 0.3002 + 356. (0.00020) RY ( 4) H 23 s( 18.08%)p 4.53( 81.92%) + -0.0277 0.4243 0.7533 -0.1499 0.3702 + -0.1365 0.2709 0.0131 + 357. (0.00001) RY ( 5) H 23 s( 0.24%)p99.99( 99.76%) + 358. (0.00001) RY ( 6) H 23 s( 0.15%)p99.99( 99.85%) + 359. (0.00000) RY ( 7) H 23 s( 0.02%)p99.99( 99.98%) + 360. (0.00072) RY ( 1) H 24 s( 0.29%)p99.99( 99.71%) + -0.0118 0.0525 0.1505 -0.0677 0.7904 + -0.2585 -0.4969 0.1772 + 361. (0.00072) RY ( 2) H 24 s( 0.03%)p99.99( 99.97%) + -0.0027 0.0163 0.9258 -0.2410 -0.2606 + 0.0508 -0.1117 0.0399 + 362. (0.00019) RY ( 3) H 24 s( 50.63%)p 0.98( 49.37%) + 0.0213 0.7112 -0.1910 0.0023 -0.3804 + 0.0092 -0.5239 0.1947 + 363. (0.00009) RY ( 4) H 24 s( 47.99%)p 1.08( 52.01%) + 364. (0.00001) RY ( 5) H 24 s( 1.22%)p81.26( 98.78%) + 365. (0.00001) RY ( 6) H 24 s( 0.10%)p99.99( 99.90%) + 366. (0.00000) RY ( 7) H 24 s( 0.00%)p 1.00(100.00%) + 367. (0.00071) RY ( 1) H 25 s( 4.79%)p19.88( 95.21%) + -0.0058 0.2188 -0.8389 0.3327 0.3022 + -0.1782 -0.1199 0.0163 + 368. (0.00055) RY ( 2) H 25 s( 91.29%)p 0.10( 8.71%) + 0.0108 0.9554 0.1829 -0.0890 -0.0845 + 0.1119 -0.1606 0.0169 + 369. (0.00035) RY ( 3) H 25 s( 0.90%)p99.99( 99.10%) + -0.0007 0.0948 0.3355 -0.0490 0.8091 + -0.3752 0.2824 -0.0322 + 370. (0.00015) RY ( 4) H 25 s( 2.28%)p42.81( 97.72%) + -0.0267 0.1487 -0.2085 -0.0303 -0.1297 + 0.2666 0.8941 -0.2132 + 371. (0.00002) RY ( 5) H 25 s( 0.52%)p99.99( 99.48%) + 372. (0.00001) RY ( 6) H 25 s( 0.21%)p99.99( 99.79%) + 373. (0.00000) RY ( 7) H 25 s( 0.24%)p99.99( 99.76%) + 374. (0.00061) RY ( 1) H 26 s( 1.02%)p96.91( 98.98%) + -0.0042 0.1010 0.2433 -0.1876 0.8613 + -0.3881 0.0135 -0.0517 + 375. (0.00042) RY ( 2) H 26 s( 74.76%)p 0.34( 25.24%) + 0.0159 0.8645 0.3916 -0.1171 -0.2435 + 0.0013 0.1433 -0.0747 + 376. (0.00034) RY ( 3) H 26 s( 17.86%)p 4.60( 82.14%) + -0.0081 0.4225 -0.4689 0.1709 0.1771 + 0.0596 -0.6545 0.3303 + 377. (0.00011) RY ( 4) H 26 s( 6.18%)p15.18( 93.82%) + -0.0237 0.2475 -0.6949 0.1177 0.1277 + -0.0756 0.5246 -0.3798 + 378. (0.00001) RY ( 5) H 26 s( 0.13%)p99.99( 99.87%) + 379. (0.00001) RY ( 6) H 26 s( 0.18%)p99.99( 99.82%) + 380. (0.00000) RY ( 7) H 26 s( 0.10%)p99.99( 99.90%) + 381. (0.00325) RY ( 1)Ni 27 s( 0.00%)p 1.00( 97.59%)d 0.02( 2.10%) + f 0.00( 0.30%) + 0.0000 0.0000 0.0000 0.0061 0.0025 + 0.0000 0.0000 0.7947 0.1195 0.0000 + 0.0000 -0.5715 -0.0493 0.0000 0.0000 + 0.0318 -0.0039 0.0531 0.0356 -0.0636 + 0.0547 0.0450 -0.0377 0.0628 0.0491 + 0.0079 0.0067 0.0010 -0.0032 0.0057 + -0.0456 -0.0281 -0.0047 -0.0096 + 382. (0.00180) RY ( 2)Ni 27 s( 0.06%)p99.99( 99.05%)d 7.83( 0.49%) + f 6.17( 0.39%) + 0.0000 0.0000 0.0000 -0.0042 0.0248 + 0.0000 0.0000 0.5446 0.0057 0.0000 + 0.0000 0.7410 -0.0187 0.0000 0.0000 + -0.3799 -0.0155 -0.0191 -0.0021 -0.0307 + 0.0230 -0.0416 0.0149 0.0184 -0.0017 + -0.0134 -0.0249 0.0299 0.0014 0.0002 + -0.0235 0.0090 0.0484 0.0046 + 383. (0.00141) RY ( 3)Ni 27 s( 4.62%)p20.27( 93.72%)d 0.33( 1.54%) + f 0.02( 0.11%) + 0.0000 0.0000 0.0000 -0.0232 0.2138 + 0.0000 0.0000 0.1886 -0.0334 0.0000 + 0.0000 0.3114 -0.0881 0.0000 0.0000 + 0.8810 0.1405 -0.0031 -0.0947 0.0008 + -0.0109 -0.0015 -0.0220 0.0008 0.0580 + -0.0015 0.0498 -0.0188 0.0059 0.0094 + 0.0068 -0.0085 -0.0224 -0.0002 + 384. (0.00062) RY ( 4)Ni 27 s( 50.58%)p 0.92( 46.75%)d 0.05( 2.57%) + f 0.00( 0.11%) + 0.0000 0.0000 0.0000 -0.0165 0.7110 + 0.0000 0.0000 -0.0558 -0.2132 0.0000 + 0.0000 -0.1015 -0.3702 0.0000 0.0000 + -0.2382 0.4635 0.0216 0.0294 0.0192 + 0.0776 0.0344 0.1241 -0.0097 -0.0111 + 0.0225 0.0258 0.0083 0.0116 0.0134 + 0.0044 0.0009 -0.0259 -0.0033 + 385. (0.00032) RY ( 5)Ni 27 s( 0.14%)p99.99( 99.43%)d 2.80( 0.40%) + f 0.26( 0.04%) + 0.0000 0.0000 0.0000 0.0008 0.0376 + 0.0000 0.0000 0.1181 -0.7903 0.0000 + 0.0000 -0.0616 0.5903 0.0000 0.0000 + 0.0090 0.0584 -0.0036 -0.0150 0.0009 + -0.0388 -0.0012 0.0174 -0.0046 -0.0402 + -0.0017 -0.0163 0.0016 0.0100 0.0027 + -0.0103 0.0008 0.0000 0.0123 + 386. (0.00015) RY ( 6)Ni 27 s( 1.23%)p73.92( 91.25%)d 4.95( 6.11%) + f 1.13( 1.40%) + 0.0000 0.0000 0.0000 -0.0015 0.1111 + 0.0000 0.0000 -0.0253 0.4867 0.0000 + 0.0000 0.0169 0.5916 0.0000 0.0000 + -0.0310 0.5690 -0.0001 0.0336 0.0011 + -0.0519 0.0016 -0.1704 -0.0006 -0.0012 + 0.0018 -0.1682 0.0545 0.0392 0.0668 + -0.0337 0.0610 0.0125 -0.0032 + 387. (0.00009) RY ( 7)Ni 27 s( 31.98%)p 1.63( 52.03%)d 0.49( 15.52%) + f 0.01( 0.47%) + 388. (0.00005) RY ( 8)Ni 27 s( 0.81%)p 2.49( 2.02%)d99.99( 86.83%) + f12.79( 10.35%) + 389. (0.00005) RY ( 9)Ni 27 s( 9.20%)p 0.93( 8.57%)d 8.31( 76.42%) + f 0.63( 5.81%) + 390. (0.00004) RY (10)Ni 27 s( 0.01%)p 1.00( 0.87%)d26.11( 22.61%) + f88.37( 76.51%) + 391. (0.00003) RY (11)Ni 27 s( 0.01%)p 1.00( 0.37%)d99.99( 79.66%) + f54.26( 19.96%) + 392. (0.00003) RY (12)Ni 27 s( 0.77%)p 2.31( 1.78%)d10.66( 8.19%) + f99.99( 89.27%) + 393. (0.00003) RY (13)Ni 27 s( 0.16%)p 9.01( 1.46%)d21.89( 3.55%) + f99.99( 94.83%) + 394. (0.00001) RY (14)Ni 27 s( 0.13%)p21.60( 2.74%)d99.99( 91.97%) + f40.74( 5.17%) + 395. (0.00001) RY (15)Ni 27 s( 0.25%)p 1.12( 0.28%)d99.99( 99.11%) + f 1.42( 0.36%) + 396. (0.00000) RY (16)Ni 27 s( 0.00%)p 0.00( 0.01%)d 1.00( 2.75%) + f35.30( 97.24%) + 397. (0.00000) RY (17)Ni 27 s( 0.02%)p 3.86( 0.07%)d27.69( 0.48%) + f99.99( 99.44%) + 398. (0.00000) RY (18)Ni 27 s( 0.00%)p 1.00( 0.04%)d36.63( 1.33%) + f99.99( 98.63%) + 399. (0.00000) RY (19)Ni 27 s( 0.00%)p 1.00( 0.03%)d10.72( 0.36%) + f99.99( 99.60%) + 400. (0.00296) RY ( 1) N 28 s( 32.82%)p 1.70( 55.94%)d 0.34( 11.24%) + 0.0000 0.0076 0.5697 0.0602 0.0457 + -0.5500 -0.0012 -0.0160 -0.0266 0.5038 + -0.0202 -0.0087 -0.2485 -0.0554 -0.0571 + 0.0236 0.0106 0.0914 0.1842 -0.0300 + 401. (0.00166) RY ( 2) N 28 s( 0.77%)p41.29( 31.86%)d87.31( 67.37%) + 0.0000 0.0100 0.0708 -0.0510 0.0123 + 0.1340 0.0405 0.5463 0.0101 0.0176 + -0.5540 0.1808 -0.0220 0.0218 0.4996 + -0.0839 0.0246 0.0461 0.2411 -0.1252 + 402. (0.00128) RY ( 3) N 28 s( 5.45%)p 6.28( 34.21%)d11.08( 60.34%) + 0.0000 -0.0024 0.2261 0.0580 -0.0230 + -0.4181 0.0055 0.2026 -0.0264 -0.3535 + -0.2442 0.0751 0.2899 -0.1499 -0.0626 + -0.0021 0.1467 -0.1105 -0.6000 0.1844 + 403. (0.00049) RY ( 4) N 28 s( 49.40%)p 0.48( 23.57%)d 0.55( 27.03%) + 0.0000 0.0001 0.6388 -0.2932 0.0056 + 0.3621 -0.0064 -0.1115 -0.0016 -0.3034 + -0.1121 0.0248 0.1516 0.0649 -0.3028 + 0.1472 -0.1057 -0.1971 0.1972 -0.1662 + 404. (0.00046) RY ( 5) N 28 s( 10.64%)p 0.75( 8.02%)d 7.65( 81.34%) + 0.0000 0.0088 0.2576 -0.1999 0.0043 + 0.2594 -0.0007 -0.1118 -0.0185 0.0095 + 0.0549 -0.1694 -0.3757 0.2441 0.1833 + -0.5426 0.3292 0.0400 -0.3091 0.2179 + 405. (0.00034) RY ( 6) N 28 s( 3.18%)p 2.45( 7.80%)d27.97( 89.02%) + 0.0000 -0.0049 0.1768 0.0233 0.0105 + 0.1069 0.0146 0.1013 0.0184 0.2358 + 0.2770 -0.4529 0.6013 -0.2291 0.3190 + -0.1613 -0.0502 -0.1446 0.1037 0.1797 + 406. (0.00029) RY ( 7) N 28 s( 2.96%)p 0.33( 0.97%)d32.50( 96.07%) + 0.0000 -0.0036 0.1593 0.0645 -0.0011 + 0.0654 0.0006 0.0067 0.0129 -0.0723 + 0.0565 0.1903 0.0641 0.1814 0.0682 + -0.0610 -0.6571 0.5215 -0.0874 0.4057 + 407. (0.00019) RY ( 8) N 28 s( 4.34%)p 0.98( 4.25%)d21.06( 91.41%) + 0.0000 -0.0001 0.0935 0.1862 0.0020 + 0.1365 0.0140 -0.0930 -0.0031 0.1224 + 0.0076 0.1450 0.3576 0.3574 0.0099 + 0.3269 0.5762 0.4377 0.0345 0.0753 + 408. (0.00014) RY ( 9) N 28 s( 1.30%)p28.53( 37.03%)d47.51( 61.67%) + 0.0000 0.0016 0.0902 0.0696 0.0100 + -0.1818 0.0087 0.3668 -0.0011 -0.4501 + 0.3778 -0.3832 -0.2818 0.2691 0.1825 + 0.3392 0.0387 0.0138 0.1518 0.0459 + 409. (0.00012) RY (10) N 28 s( 9.27%)p 0.58( 5.34%)d 9.21( 85.39%) + 0.0000 0.0028 0.1360 0.2724 -0.0165 + 0.1828 -0.0053 0.1382 -0.0097 -0.0215 + 0.1218 -0.1847 -0.0320 -0.2328 -0.0501 + -0.1079 -0.0666 0.4192 -0.3149 -0.6755 + 410. (0.00010) RY (11) N 28 s( 4.40%)p 4.01( 17.65%)d17.73( 77.96%) + 411. (0.00007) RY (12) N 28 s( 3.27%)p 4.19( 13.71%)d25.37( 83.02%) + 412. (0.00004) RY (13) N 28 s( 4.94%)p 7.09( 35.01%)d12.15( 60.05%) + 413. (0.00004) RY (14) N 28 s( 63.68%)p 0.27( 17.11%)d 0.30( 19.21%) + 414. (0.00001) RY (15) N 28 s( 3.50%)p 2.35( 8.22%)d25.21( 88.28%) + 415. (0.00309) RY ( 1) N 29 s( 33.59%)p 1.65( 55.41%)d 0.33( 11.01%) + 0.0000 0.0083 0.5770 0.0540 -0.0266 + 0.3237 0.0384 -0.4175 -0.0255 0.5217 + -0.0090 -0.0896 0.1241 0.0458 -0.1871 + -0.0379 0.0388 -0.0197 0.2116 -0.0368 + 416. (0.00165) RY ( 2) N 29 s( 0.47%)p63.92( 30.13%)d99.99( 69.40%) + 0.0000 -0.0090 -0.0242 0.0636 -0.0256 + -0.3125 -0.0331 -0.4490 -0.0114 0.0118 + 0.1895 -0.0224 -0.4269 0.0915 -0.2842 + 0.0269 -0.5082 0.1807 -0.2661 0.1544 + 417. (0.00127) RY ( 3) N 29 s( 5.13%)p 6.91( 35.44%)d11.59( 59.43%) + 0.0000 -0.0019 0.2151 0.0708 0.0187 + 0.4417 -0.0133 -0.2075 -0.0262 -0.3391 + -0.2352 0.1269 -0.1970 0.0855 0.1820 + -0.1122 0.2229 -0.0647 -0.5852 0.1864 + 418. (0.00049) RY ( 4) N 29 s( 51.67%)p 0.49( 25.11%)d 0.45( 23.21%) + 0.0000 0.0011 0.6543 -0.2976 -0.0091 + -0.3155 0.0001 0.2274 -0.0049 -0.3159 + 0.0098 0.2135 -0.3076 0.0236 -0.0961 + 0.1292 0.1286 0.0569 0.1617 -0.1394 + 419. (0.00046) RY ( 5) N 29 s( 6.23%)p 0.93( 5.79%)d14.11( 87.97%) + 0.0000 0.0092 0.1887 -0.1632 -0.0025 + -0.2044 0.0021 0.1202 -0.0193 0.0361 + -0.3109 -0.0937 0.4029 -0.5803 -0.2316 + -0.1323 -0.1488 0.1385 -0.3263 0.2373 + 420. (0.00034) RY ( 6) N 29 s( 3.14%)p 2.20( 6.90%)d28.64( 89.96%) + 0.0000 -0.0053 0.1765 0.0148 0.0077 + -0.0204 0.0172 0.1445 0.0151 0.2171 + 0.0073 0.0047 -0.1054 -0.0042 0.7141 + -0.2434 -0.2637 0.4773 0.0644 0.1333 + 421. (0.00030) RY ( 7) N 29 s( 4.00%)p 0.36( 1.45%)d23.63( 94.54%) + 0.0000 -0.0041 0.1943 0.0472 0.0020 + -0.0436 0.0019 0.1024 0.0132 -0.0446 + 0.5970 -0.4673 -0.0214 -0.1731 0.1767 + 0.1344 0.1212 -0.3268 -0.0865 0.4024 + 422. (0.00018) RY ( 8) N 29 s( 2.69%)p 2.47( 6.64%)d33.71( 90.67%) + 0.0000 0.0006 0.0698 0.1484 0.0094 + -0.1946 0.0063 0.0494 -0.0061 0.1611 + -0.5838 -0.3571 -0.1813 0.0792 0.2289 + 0.4595 -0.1563 -0.3227 -0.0469 -0.0701 + 423. (0.00014) RY ( 9) N 29 s( 0.44%)p70.62( 31.04%)d99.99( 68.52%) + 0.0000 0.0005 0.0637 0.0183 0.0016 + 0.3720 0.0177 0.0016 0.0007 -0.4143 + 0.0044 -0.0742 0.2961 0.1005 -0.0570 + 0.5196 -0.3500 0.3201 0.2174 0.1910 + 424. (0.00011) RY (10) N 29 s( 14.07%)p 0.76( 10.74%)d 5.35( 75.19%) + 0.0000 0.0034 0.1627 0.3379 0.0043 + 0.1178 -0.0147 0.2470 -0.0098 -0.1794 + 0.1207 -0.4433 0.0226 0.0354 -0.1376 + -0.2455 -0.1709 0.1340 -0.2093 -0.6075 + 425. (0.00009) RY (11) N 29 s( 4.40%)p 4.39( 19.33%)d17.34( 76.27%) + 426. (0.00007) RY (12) N 29 s( 3.32%)p 4.14( 13.72%)d25.00( 82.96%) + 427. (0.00004) RY (13) N 29 s( 9.29%)p 3.17( 29.45%)d 6.60( 61.26%) + 428. (0.00004) RY (14) N 29 s( 57.37%)p 0.37( 21.06%)d 0.38( 21.56%) + 429. (0.00001) RY (15) N 29 s( 4.10%)p 2.07( 8.47%)d21.34( 87.43%) + 430. (0.00307) RY ( 1) O 30 s( 15.71%)p 5.26( 82.64%)d 0.10( 1.65%) + 0.0000 0.0099 0.3867 -0.0865 -0.0003 + -0.0983 -0.0247 0.0173 -0.8417 0.0708 + -0.0057 0.3188 -0.0244 -0.0363 0.0868 + -0.0423 -0.0033 -0.0404 -0.0198 0.0552 + -0.0145 0.0190 0.0134 + 431. (0.00155) RY ( 2) O 30 s( 8.99%)p 8.90( 79.99%)d 1.23( 11.02%) + 0.0000 -0.0007 0.2998 0.0047 0.0039 + 0.3316 0.0146 0.0032 0.3595 -0.0230 + -0.0040 0.7482 -0.0098 0.0289 -0.0125 + -0.1027 -0.0212 0.2171 -0.0493 -0.2126 + 0.0330 -0.0055 0.0481 + 432. (0.00096) RY ( 3) O 30 s( 14.62%)p 4.51( 65.98%)d 1.33( 19.40%) + 0.0000 -0.0159 0.3663 0.1084 -0.0246 + -0.7550 0.0528 0.0091 0.2902 -0.0176 + 0.0128 0.0398 -0.0035 -0.1619 0.0632 + -0.2477 0.0798 0.1736 -0.0215 0.2466 + -0.0125 -0.0671 0.0046 + 433. (0.00048) RY ( 4) O 30 s( 53.72%)p 0.29( 15.46%)d 0.57( 30.82%) + 0.0000 0.0108 0.6663 0.3052 0.0265 + 0.0972 0.0301 -0.0215 0.0878 0.0152 + -0.0078 -0.3607 -0.0706 0.3531 -0.1020 + 0.1891 -0.0246 -0.1684 0.0212 -0.2372 + 0.0879 0.1990 -0.0662 + 434. (0.00032) RY ( 5) O 30 s( 5.40%)p 1.72( 9.31%)d15.80( 85.29%) + 0.0000 0.0056 -0.0862 0.2157 -0.0275 + 0.0419 0.0739 0.0068 0.0370 -0.1168 + 0.0012 0.2576 -0.0611 0.4242 -0.1580 + 0.1736 -0.0646 -0.1517 0.0999 0.7129 + -0.2109 0.1669 0.0039 + 435. (0.00015) RY ( 6) O 30 s( 29.64%)p 0.37( 10.89%)d 2.01( 59.47%) + 0.0000 0.0078 -0.3029 0.4523 -0.0136 + -0.1104 0.2040 0.0036 -0.2289 0.0084 + 0.0030 0.0032 0.0492 0.3719 -0.1406 + -0.2963 0.0691 0.4958 -0.1294 -0.2186 + 0.1183 0.1328 -0.0452 + 436. (0.00011) RY ( 7) O 30 s( 1.35%)p 9.23( 12.47%)d63.79( 86.18%) + 0.0000 -0.0026 -0.0207 0.1143 0.0086 + 0.1470 0.0346 0.0099 0.0451 0.2042 + 0.0440 0.0113 0.2366 -0.2860 0.1159 + -0.4257 0.0852 -0.2486 0.1539 0.0846 + 0.0225 0.6584 -0.2268 + 437. (0.00010) RY ( 8) O 30 s( 18.72%)p 0.90( 16.76%)d 3.45( 64.51%) + 438. (0.00006) RY ( 9) O 30 s( 5.63%)p 8.75( 49.24%)d 8.02( 45.13%) + 439. (0.00006) RY (10) O 30 s( 27.07%)p 0.61( 16.64%)d 2.08( 56.29%) + 440. (0.00004) RY (11) O 30 s( 1.55%)p33.93( 52.53%)d29.66( 45.92%) + 441. (0.00002) RY (12) O 30 s( 3.09%)p26.94( 83.35%)d 4.38( 13.56%) + 442. (0.00001) RY (13) O 30 s( 9.32%)p 5.65( 52.62%)d 4.08( 38.06%) + 443. (0.00001) RY (14) O 30 s( 1.53%)p18.80( 28.81%)d45.47( 69.66%) + 444. (0.00000) RY (15) O 30 s( 0.61%)p16.42( 9.99%)d99.99( 89.40%) + 445. (0.00000) RY (16) O 30 s( 1.45%)p 8.42( 12.24%)d59.35( 86.30%) + 446. (0.00000) RY (17) O 30 s( 0.20%)p 2.97( 0.60%)d99.99( 99.20%) + 447. (0.00000) RY (18) O 30 s( 1.43%)p 0.95( 1.36%)d68.21( 97.22%) + 448. (0.00314) RY ( 1) O 31 s( 14.79%)p 5.64( 83.38%)d 0.12( 1.83%) + 0.0000 0.0092 0.3749 -0.0851 0.0134 + -0.5915 0.0725 0.0082 -0.5775 0.0236 + -0.0065 0.3790 -0.0267 -0.0832 0.0391 + 0.0070 -0.0169 -0.0482 -0.0203 0.0117 + -0.0735 0.0330 0.0122 + 449. (0.00159) RY ( 2) O 31 s( 6.29%)p13.12( 82.52%)d 1.78( 11.19%) + 0.0000 0.0018 0.2503 -0.0148 0.0014 + 0.0045 -0.0245 0.0054 0.5790 -0.0054 + -0.0055 0.6994 -0.0031 0.2597 -0.0380 + 0.1895 -0.0144 0.0246 -0.0314 0.0448 + 0.0010 -0.0141 0.0559 + 450. (0.00091) RY ( 3) O 31 s( 14.11%)p 4.59( 64.81%)d 1.49( 21.08%) + 0.0000 -0.0165 0.3590 0.1094 0.0250 + 0.7065 -0.0308 -0.0137 -0.3426 0.0379 + 0.0127 0.1678 -0.0036 -0.2788 0.0414 + 0.3213 -0.0546 -0.0907 0.0462 0.0691 + -0.0417 -0.0899 0.0147 + 451. (0.00045) RY ( 4) O 31 s( 56.00%)p 0.20( 11.46%)d 0.58( 32.54%) + 0.0000 0.0117 0.6684 0.3364 -0.0291 + 0.0178 -0.0460 0.0045 0.1011 0.0375 + -0.0079 -0.3102 -0.0578 0.2292 -0.0795 + -0.2485 0.0381 0.0717 -0.0094 -0.3883 + 0.1042 0.1871 -0.0388 + 452. (0.00031) RY ( 5) O 31 s( 6.16%)p 1.89( 11.62%)d13.35( 82.22%) + 0.0000 -0.0040 0.2039 -0.1414 -0.0208 + 0.0214 0.1257 0.0155 -0.1064 -0.0046 + -0.0010 -0.2948 0.0323 0.6001 -0.1887 + 0.1468 -0.1019 -0.0798 -0.0056 0.5726 + -0.2031 -0.1378 -0.0048 + 453. (0.00014) RY ( 6) O 31 s( 26.80%)p 0.37( 9.81%)d 2.36( 63.38%) + 0.0000 0.0079 -0.3011 0.4211 0.0171 + -0.1228 -0.1453 -0.0079 -0.1806 0.1530 + 0.0122 0.0137 0.0723 0.2931 -0.1808 + 0.5934 -0.1456 -0.0748 0.0321 -0.2483 + 0.0886 0.2363 -0.0999 + 454. (0.00012) RY ( 7) O 31 s( 0.72%)p17.82( 12.81%)d99.99( 86.47%) + 0.0000 -0.0040 0.0660 0.0531 -0.0024 + -0.0361 0.2013 0.0120 0.1974 0.1520 + 0.0413 -0.0381 0.1445 -0.2391 0.0682 + -0.0324 0.0326 -0.4543 0.1656 0.2835 + -0.1450 0.6435 -0.2270 + 455. (0.00009) RY ( 8) O 31 s( 16.72%)p 0.97( 16.19%)d 4.01( 67.09%) + 456. (0.00006) RY ( 9) O 31 s( 34.11%)p 0.50( 17.19%)d 1.43( 48.69%) + 457. (0.00005) RY (10) O 31 s( 7.01%)p 6.86( 48.08%)d 6.41( 44.91%) + 458. (0.00004) RY (11) O 31 s( 2.77%)p20.26( 56.09%)d14.86( 41.14%) + 459. (0.00002) RY (12) O 31 s( 0.52%)p99.99( 79.45%)d38.45( 20.02%) + 460. (0.00001) RY (13) O 31 s( 6.38%)p 5.06( 32.26%)d 9.62( 61.36%) + 461. (0.00001) RY (14) O 31 s( 3.42%)p12.23( 41.87%)d15.98( 54.71%) + 462. (0.00000) RY (15) O 31 s( 0.69%)p14.95( 10.39%)d99.99( 88.92%) + 463. (0.00000) RY (16) O 31 s( 1.78%)p10.68( 19.03%)d44.44( 79.19%) + 464. (0.00000) RY (17) O 31 s( 0.08%)p32.54( 2.54%)d99.99( 97.39%) + 465. (0.00000) RY (18) O 31 s( 1.69%)p 0.80( 1.35%)d57.43( 96.96%) + 466. (0.00184) RY ( 1) O 32 s( 4.65%)p20.26( 94.15%)d 0.26( 1.20%) + 0.0000 0.0024 0.2100 -0.0485 0.0103 + -0.5376 -0.0497 0.0139 -0.5617 0.0327 + -0.0109 0.5770 0.0000 0.0374 0.0290 + -0.0025 -0.0027 0.0338 -0.0616 0.0399 + -0.0509 0.0253 -0.0037 + 467. (0.00080) RY ( 2) O 32 s( 0.04%)p99.99( 97.42%)d66.55( 2.54%) + 0.0000 0.0001 0.0073 0.0181 -0.0037 + -0.5287 0.0247 -0.0024 -0.2974 -0.0052 + -0.0102 -0.7777 0.0246 -0.0507 0.0315 + -0.0866 -0.0182 -0.0013 0.0518 -0.0443 + -0.0299 0.0888 -0.0238 + 468. (0.00020) RY ( 3) O 32 s( 75.02%)p 0.20( 15.25%)d 0.13( 9.73%) + 0.0000 0.0001 0.8474 0.1792 -0.0169 + 0.3012 0.0060 0.0077 -0.1399 0.1404 + 0.0052 -0.1468 -0.0231 0.0693 -0.0552 + 0.2111 -0.0274 0.0308 0.0278 -0.1775 + 0.0163 0.1005 -0.0235 + 469. (0.00011) RY ( 4) O 32 s( 15.61%)p 3.68( 57.48%)d 1.72( 26.91%) + 0.0000 0.0051 0.1519 0.3647 -0.0094 + -0.4497 0.3158 -0.0042 0.4746 -0.0555 + 0.0060 0.1300 -0.1657 -0.0665 -0.0095 + 0.0142 -0.0205 -0.1552 0.1426 -0.2816 + 0.2563 -0.1943 0.1917 + 470. (0.00005) RY ( 5) O 32 s( 14.83%)p 2.19( 32.50%)d 3.55( 52.67%) + 471. (0.00002) RY ( 6) O 32 s( 50.16%)p 0.22( 10.81%)d 0.78( 39.03%) + 472. (0.00002) RY ( 7) O 32 s( 17.94%)p 3.05( 54.75%)d 1.52( 27.31%) + 473. (0.00001) RY ( 8) O 32 s( 0.68%)p46.83( 31.84%)d99.24( 67.48%) + 474. (0.00001) RY ( 9) O 32 s( 8.87%)p 1.16( 10.29%)d 9.11( 80.84%) + 475. (0.00000) RY (10) O 32 s( 4.57%)p11.18( 51.05%)d 9.72( 44.39%) + 476. (0.00000) RY (11) O 32 s( 0.81%)p10.14( 8.23%)d99.99( 90.96%) + 477. (0.00000) RY (12) O 32 s( 0.60%)p 9.02( 5.42%)d99.99( 93.98%) + 478. (0.00000) RY (13) O 32 s( 0.70%)p13.60( 9.56%)d99.99( 89.73%) + 479. (0.00000) RY (14) O 32 s( 0.16%)p65.23( 10.69%)d99.99( 89.15%) + 480. (0.00000) RY (15) O 32 s( 0.93%)p19.54( 18.07%)d87.57( 81.00%) + 481. (0.00000) RY (16) O 32 s( 2.47%)p10.93( 26.95%)d28.63( 70.58%) + 482. (0.00000) RY (17) O 32 s( 0.89%)p27.44( 24.41%)d83.97( 74.70%) + 483. (0.00000) RY (18) O 32 s( 1.08%)p39.11( 42.18%)d52.62( 56.75%) + 484. (0.00184) RY ( 1) O 33 s( 4.69%)p20.06( 94.13%)d 0.25( 1.18%) + 0.0000 0.0024 0.2114 -0.0471 0.0045 + -0.1000 0.0552 0.0154 -0.7222 -0.0191 + -0.0126 0.6371 0.0020 -0.0244 0.0521 + 0.0317 -0.0497 0.0193 -0.0425 -0.0454 + -0.0136 0.0230 0.0044 + 485. (0.00080) RY ( 2) O 33 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%) + 0.0000 0.0001 -0.0032 0.0036 -0.0003 + 0.0670 -0.0285 -0.0056 -0.6603 0.0223 + -0.0095 -0.7298 0.0323 0.0330 0.0381 + 0.0481 0.0528 -0.0471 0.0120 0.0729 + -0.0220 0.0885 -0.0274 + 486. (0.00020) RY ( 3) O 33 s( 74.40%)p 0.21( 15.91%)d 0.13( 9.69%) + 0.0000 0.0000 0.8456 0.1704 0.0168 + -0.3064 0.1083 -0.0084 0.1352 0.0893 + 0.0051 -0.1626 -0.0194 0.1836 -0.0283 + -0.1091 0.0328 0.1943 -0.0013 -0.0473 + 0.0557 0.0738 -0.0289 + 487. (0.00011) RY ( 4) O 33 s( 17.67%)p 3.05( 53.93%)d 1.61( 28.41%) + 0.0000 0.0048 0.1517 0.3920 0.0016 + 0.6270 -0.2264 -0.0098 -0.0568 0.1867 + 0.0075 0.1134 -0.2092 0.2430 -0.2257 + -0.1776 0.1729 -0.1044 0.1071 0.1498 + -0.0679 -0.1699 0.1853 + 488. (0.00005) RY ( 5) O 33 s( 14.86%)p 2.38( 35.31%)d 3.35( 49.83%) + 489. (0.00002) RY ( 6) O 33 s( 57.88%)p 0.12( 7.22%)d 0.60( 34.90%) + 490. (0.00002) RY ( 7) O 33 s( 1.25%)p45.01( 56.33%)d33.90( 42.42%) + 491. (0.00001) RY ( 8) O 33 s( 0.85%)p43.59( 36.86%)d73.67( 62.29%) + 492. (0.00001) RY ( 9) O 33 s( 10.32%)p 0.78( 8.00%)d 7.92( 81.68%) + 493. (0.00000) RY (10) O 33 s( 2.61%)p 5.46( 14.22%)d31.91( 83.17%) + 494. (0.00000) RY (11) O 33 s( 6.97%)p 7.91( 55.18%)d 5.43( 37.85%) + 495. (0.00000) RY (12) O 33 s( 0.38%)p49.09( 18.83%)d99.99( 80.79%) + 496. (0.00000) RY (13) O 33 s( 0.44%)p13.87( 6.16%)d99.99( 93.39%) + 497. (0.00000) RY (14) O 33 s( 2.76%)p 8.76( 24.22%)d26.42( 73.02%) + 498. (0.00000) RY (15) O 33 s( 3.90%)p 4.72( 18.41%)d19.92( 77.69%) + 499. (0.00000) RY (16) O 33 s( 0.02%)p99.99( 15.86%)d99.99( 84.12%) + 500. (0.00000) RY (17) O 33 s( 0.15%)p99.99( 39.05%)d99.99( 60.81%) + 501. (0.00000) RY (18) O 33 s( 0.83%)p 4.71( 3.90%)d99.99( 95.27%) + 502. (0.00066) RY ( 1) O 34 s( 0.49%)p68.02( 33.26%)d99.99( 66.25%) + 0.0000 0.0097 -0.0094 0.0686 0.0213 + 0.0651 -0.0176 0.0016 -0.4902 -0.0744 + 0.0220 0.2674 -0.0989 0.2237 -0.1164 + -0.1066 0.0540 0.5531 -0.2297 -0.1949 + 0.1171 -0.3566 0.2170 + 503. (0.00059) RY ( 2) O 34 s( 0.13%)p99.99( 36.10%)d99.99( 63.77%) + 0.0000 0.0065 -0.0225 0.0281 -0.0160 + -0.5568 -0.0902 0.0200 0.0744 -0.0021 + 0.0170 0.1882 -0.0306 0.1858 -0.1069 + 0.6113 -0.2501 -0.1087 0.0414 0.1254 + -0.0844 -0.3018 0.1675 + 504. (0.00012) RY ( 3) O 34 s( 23.07%)p 1.52( 35.08%)d 1.81( 41.85%) + 0.0000 -0.0108 0.4698 -0.0995 0.0000 + -0.1742 0.0122 -0.0056 -0.2504 -0.0031 + 0.0206 -0.4650 -0.2023 -0.3353 0.1321 + 0.2034 -0.1524 0.3390 -0.2029 0.1764 + -0.0976 0.1624 -0.0290 + 505. (0.00008) RY ( 4) O 34 s( 56.84%)p 0.28( 15.76%)d 0.48( 27.41%) + 506. (0.00004) RY ( 5) O 34 s( 18.05%)p 1.84( 33.28%)d 2.70( 48.67%) + 507. (0.00003) RY ( 6) O 34 s( 2.44%)p20.25( 49.35%)d19.78( 48.21%) + 508. (0.00002) RY ( 7) O 34 s( 27.88%)p 1.77( 49.47%)d 0.81( 22.65%) + 509. (0.00001) RY ( 8) O 34 s( 0.20%)p99.99( 46.49%)d99.99( 53.30%) + 510. (0.00001) RY ( 9) O 34 s( 2.16%)p18.56( 40.07%)d26.77( 57.77%) + 511. (0.00001) RY (10) O 34 s( 36.94%)p 0.71( 26.25%)d 1.00( 36.81%) + 512. (0.00001) RY (11) O 34 s( 9.24%)p 9.13( 84.29%)d 0.70( 6.47%) + 513. (0.00001) RY (12) O 34 s( 0.40%)p99.99( 61.13%)d96.50( 38.47%) + 514. (0.00000) RY (13) O 34 s( 0.02%)p99.99( 26.98%)d99.99( 73.00%) + 515. (0.00000) RY (14) O 34 s( 16.37%)p 2.39( 39.09%)d 2.72( 44.54%) + 516. (0.00000) RY (15) O 34 s( 2.07%)p 2.04( 4.23%)d45.27( 93.70%) + 517. (0.00000) RY (16) O 34 s( 1.88%)p 6.81( 12.80%)d45.39( 85.32%) + 518. (0.00000) RY (17) O 34 s( 0.13%)p44.71( 5.67%)d99.99( 94.20%) + 519. (0.00000) RY (18) O 34 s( 1.72%)p 0.80( 1.37%)d56.41( 96.91%) + 520. (0.00056) RY ( 1) H 35 s( 35.69%)p 1.80( 64.31%) + 0.0172 0.5971 -0.3477 0.1345 -0.4648 + 0.2560 -0.3070 0.3582 + 521. (0.00033) RY ( 2) H 35 s( 18.53%)p 4.40( 81.47%) + 0.0010 0.4305 0.2495 0.4781 -0.0954 + -0.0208 0.6978 -0.1658 + 522. (0.00024) RY ( 3) H 35 s( 22.47%)p 3.45( 77.53%) + 0.0003 0.4740 -0.0699 0.0871 0.8285 + 0.1126 -0.2334 -0.0964 + 523. (0.00009) RY ( 4) H 35 s( 7.23%)p12.83( 92.77%) + 524. (0.00004) RY ( 5) H 35 s( 3.81%)p25.27( 96.19%) + 525. (0.00002) RY ( 6) H 35 s( 12.20%)p 7.20( 87.80%) + 526. (0.00001) RY ( 7) H 35 s( 0.51%)p99.99( 99.49%) + 527. (0.00059) RY ( 1) H 36 s( 44.02%)p 1.27( 55.98%) + 0.0178 0.6633 -0.2569 0.2229 -0.4601 + 0.1923 -0.2936 0.3305 + 528. (0.00035) RY ( 2) H 36 s( 14.10%)p 6.09( 85.90%) + 0.0014 0.3755 -0.1113 -0.3067 0.1565 + 0.5101 0.6746 -0.1131 + 529. (0.00027) RY ( 3) H 36 s( 20.37%)p 3.91( 79.63%) + -0.0014 0.4513 0.7902 0.0885 0.3062 + 0.0517 -0.2152 -0.1460 + 530. (0.00011) RY ( 4) H 36 s( 5.45%)p17.34( 94.55%) + -0.0171 0.2329 -0.2409 0.6920 0.1776 + -0.3626 0.3140 -0.3833 + 531. (0.00004) RY ( 5) H 36 s( 0.37%)p99.99( 99.63%) + 532. (0.00003) RY ( 6) H 36 s( 15.76%)p 5.34( 84.24%) + 533. (0.00001) RY ( 7) H 36 s( 0.36%)p99.99( 99.64%) + + + NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at + the position of maximum hybrid amplitude) + + [Thresholds for printing: angular deviation > 1.0 degree] + p- or d-character > 25.0% + orbital occupancy > 0.10e + + Line of Centers Hybrid 1 Hybrid 2 + --------------- ------------------- ------------------ + NBO Theta Phi Theta Phi Dev Theta Phi Dev + =============================================================================== + 27. LP ( 1)Ni 27 -- -- 56.9 123.4 -- -- -- -- + 28. LP ( 2)Ni 27 -- -- 61.3 245.7 -- -- -- -- + 29. LP ( 3)Ni 27 -- -- 10.6 249.7 -- -- -- -- + 30. LP ( 1) N 28 -- -- 49.3 177.3 -- -- -- -- + 31. LP ( 1) N 29 -- -- 48.7 309.3 -- -- -- -- + 32. LP ( 1) O 30 -- -- 55.5 217.7 -- -- -- -- + 33. LP ( 2) O 30 -- -- 44.6 25.1 -- -- -- -- + 34. LP ( 1) O 31 -- -- 49.0 269.0 -- -- -- -- + 35. LP ( 2) O 31 -- -- 53.4 100.8 -- -- -- -- + 36. LP ( 1) O 32 -- -- 88.1 300.1 -- -- -- -- + 37. LP ( 2) O 32 -- -- 124.4 32.1 -- -- -- -- + 38. LP ( 1) O 33 -- -- 85.3 186.7 -- -- -- -- + 39. LP ( 2) O 33 -- -- 129.4 97.1 -- -- -- -- + 40. LP ( 1) O 34 -- -- 90.7 56.0 -- -- -- -- + 41. LP ( 2) O 34 -- -- 160.4 226.8 -- -- -- -- + 42. BD ( 1) C 1- C 3 119.9 137.9 120.2 139.0 1.0 -- -- -- + 43. BD ( 1) C 1- H 11 123.1 354.7 122.4 352.5 2.0 -- -- -- + 45. BD ( 1) C 1- N 28 77.4 249.7 77.7 247.1 2.5 99.3 75.5 6.6 + 46. BD ( 1) C 2- C 10 56.9 242.4 58.7 243.4 2.0 125.0 63.2 2.0 + 48. BD ( 1) C 2- H 20 131.7 154.8 133.3 154.3 1.7 -- -- -- + 49. BD ( 1) C 2- N 29 115.6 341.5 114.6 340.6 1.3 61.4 163.4 3.5 + 50. BD ( 1) C 3- C 4 60.7 168.6 -- -- -- 119.6 347.5 1.1 + 54. BD ( 1) C 4- H 22 123.6 131.4 122.8 133.7 2.0 -- -- -- + 55. BD ( 1) C 4- N 29 77.5 236.5 77.9 239.1 2.6 99.3 50.8 6.4 + 56. BD ( 1) C 5- C 6 88.9 301.4 88.7 302.5 1.1 91.9 120.1 1.5 + 57. BD ( 1) C 5- H 15 147.3 70.3 145.8 70.5 1.5 -- -- -- + 58. BD ( 1) C 5- H 23 90.2 194.5 89.4 193.3 1.4 -- -- -- + 59. BD ( 1) C 5- N 29 36.8 72.7 36.4 70.4 1.4 141.3 256.5 3.0 + 60. BD ( 1) C 6- C 7 90.6 5.2 91.3 6.5 1.5 89.2 184.0 1.2 + 62. BD ( 1) C 6- H 24 141.5 244.0 140.2 243.8 1.3 -- -- -- + 63. BD ( 1) C 7- H 17 89.5 292.1 88.8 293.3 1.3 -- -- -- + 64. BD ( 1) C 7- H 25 147.3 55.1 145.8 55.0 1.5 -- -- -- + 65. BD ( 1) C 7- N 28 36.7 54.6 36.4 57.0 1.5 141.6 230.8 2.9 + 66. BD ( 1) C 8- C 9 62.3 244.7 63.7 244.1 1.6 119.4 63.5 2.0 + 68. BD ( 1) C 8- H 26 130.4 337.8 131.9 338.6 1.7 -- -- -- + 69. BD ( 1) C 8- N 28 116.1 144.6 115.1 145.4 1.2 60.9 322.8 3.4 + 70. BD ( 1) C 9- O 30 64.5 168.1 67.6 173.2 5.6 127.8 344.3 12.7 + 71. BD ( 1) C 9- O 32 89.5 302.0 94.5 294.1 9.3 96.7 127.2 8.1 + 72. BD ( 2) C 9- O 32 89.5 302.0 31.6 16.4 81.5 35.3 46.6 82.0 + 73. BD ( 1) C 10- O 31 62.2 322.1 66.1 315.3 7.3 132.2 151.6 16.3 + 74. BD ( 1) C 10- O 33 86.9 185.0 93.3 194.4 11.4 100.5 357.8 10.3 + 75. BD ( 2) C 10- O 33 86.9 185.0 35.4 108.5 79.7 41.4 76.1 80.0 + 76. BD ( 1)Ni 27- O 30 75.2 303.3 66.8 298.2 9.7 101.8 108.0 15.2 + 77. BD ( 1)Ni 27- O 31 70.7 178.8 63.5 185.8 9.7 106.1 16.8 17.4 + 78. BD ( 1) O 34- H 35 65.5 177.6 65.4 175.7 1.7 -- -- -- + 79. BD ( 1) O 34- H 36 70.9 295.6 70.9 297.3 1.6 -- -- -- + + + 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) + [threshold for detection: 33.3%] + + NBOs 3-center hybrids + ------------- ---------------- + Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) + ------------------- --------- ------ ------- ----- ---- ---- ---- + 1. O 32:- C 9-: O 30 65.0/35.0 1.9836 72 33 102 103 33 + 2. O 33:- C 10-: O 31 65.7/34.3 1.9761 75 35 108 109 35 + 3. O 30:-Ni 27-: N 29 56.1/43.9 1.9428 76 31 110 111 31 + 4. O 31:-Ni 27-: N 28 54.3/45.7 1.9468 77 30 112 113 30 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.10 kcal/mol + (Intermolecular threshold: 0.01 kcal/mol) + E(2) E(NL)-E(L) F(L,NL) + Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. + =============================================================================== + + within unit 1 + 15. CR ( 5)Ni 27 390. RY (10)Ni 27 0.11 9.51 0.041 + 28. LP ( 2)Ni 27 450. RY ( 3) O 31 0.13 1.34 0.017 + 29. LP ( 3)Ni 27 100. BD*( 1) C 6- H 16 0.37 0.91 0.023 + 30. LP ( 1) N 28 80. LV ( 1)Ni 27 1.92 0.45 0.037 + 30. LP ( 1) N 28 81. BD*( 1) C 1- C 3 0.34 0.88 0.022 + 30. LP ( 1) N 28 82. BD*( 1) C 1- H 11 4.23 0.88 0.077 + 30. LP ( 1) N 28 83. BD*( 1) C 1- H 19 0.90 0.89 0.036 + 30. LP ( 1) N 28 84. BD*( 1) C 1- N 28 1.14 0.82 0.039 + 30. LP ( 1) N 28 88. BD*( 1) C 2- N 29 0.11 0.84 0.012 + 30. LP ( 1) N 28 99. BD*( 1) C 6- C 7 2.07 0.86 0.053 + 30. LP ( 1) N 28 101. BD*( 1) C 6- H 24 0.51 0.89 0.027 + 30. LP ( 1) N 28 102. BD*( 1) C 7- H 17 0.28 0.90 0.020 + 30. LP ( 1) N 28 103. BD*( 1) C 7- H 25 2.38 0.88 0.058 + 30. LP ( 1) N 28 104. BD*( 1) C 7- N 28 0.32 0.81 0.020 + 30. LP ( 1) N 28 105. BD*( 1) C 8- C 9 1.63 0.84 0.047 + 30. LP ( 1) N 28 106. BD*( 1) C 8- H 18 0.27 0.91 0.020 + 30. LP ( 1) N 28 107. BD*( 1) C 8- H 26 4.21 0.91 0.078 + 30. LP ( 1) N 28 108. BD*( 1) C 8- N 28 0.20 0.84 0.016 + 30. LP ( 1) N 28 110. BD*( 1) C 9- O 32 0.21 1.18 0.020 + 30. LP ( 1) N 28 111. BD*( 2) C 9- O 32 0.19 0.55 0.013 + 30. LP ( 1) N 28 116. BD*( 1)Ni 27- O 31 18.92 0.49 0.121 + 30. LP ( 1) N 28 120. RY ( 2) C 1 0.25 1.68 0.026 + 30. LP ( 1) N 28 121. RY ( 3) C 1 0.48 1.66 0.036 + 30. LP ( 1) N 28 126. RY ( 8) C 1 0.17 2.12 0.024 + 30. LP ( 1) N 28 210. RY ( 2) C 7 0.72 1.61 0.043 + 30. LP ( 1) N 28 214. RY ( 6) C 7 0.11 2.00 0.019 + 30. LP ( 1) N 28 226. RY ( 3) C 8 0.61 1.67 0.040 + 30. LP ( 1) N 28 381. RY ( 1)Ni 27 0.31 1.64 0.028 + 30. LP ( 1) N 28 382. RY ( 2)Ni 27 0.50 1.41 0.033 + 30. LP ( 1) N 28 400. RY ( 1) N 28 0.30 1.47 0.027 + 31. LP ( 1) N 29 80. LV ( 1)Ni 27 2.57 0.45 0.043 + 31. LP ( 1) N 29 85. BD*( 1) C 2- C 10 1.93 0.84 0.051 + 31. LP ( 1) N 29 86. BD*( 1) C 2- H 12 0.13 0.91 0.014 + 31. LP ( 1) N 29 87. BD*( 1) C 2- H 20 3.99 0.91 0.076 + 31. LP ( 1) N 29 88. BD*( 1) C 2- N 29 0.22 0.84 0.017 + 31. LP ( 1) N 29 89. BD*( 1) C 3- C 4 0.33 0.87 0.022 + 31. LP ( 1) N 29 92. BD*( 1) C 4- H 14 0.92 0.89 0.036 + 31. LP ( 1) N 29 93. BD*( 1) C 4- H 22 4.30 0.88 0.078 + 31. LP ( 1) N 29 94. BD*( 1) C 4- N 29 1.08 0.82 0.038 + 31. LP ( 1) N 29 95. BD*( 1) C 5- C 6 2.11 0.86 0.054 + 31. LP ( 1) N 29 96. BD*( 1) C 5- H 15 2.38 0.88 0.058 + 31. LP ( 1) N 29 97. BD*( 1) C 5- H 23 0.29 0.90 0.020 + 31. LP ( 1) N 29 98. BD*( 1) C 5- N 29 0.36 0.81 0.022 + 31. LP ( 1) N 29 101. BD*( 1) C 6- H 24 0.52 0.89 0.027 + 31. LP ( 1) N 29 108. BD*( 1) C 8- N 28 0.11 0.84 0.012 + 31. LP ( 1) N 29 113. BD*( 1) C 10- O 33 0.22 1.18 0.020 + 31. LP ( 1) N 29 114. BD*( 2) C 10- O 33 0.25 0.56 0.015 + 31. LP ( 1) N 29 115. BD*( 1)Ni 27- O 30 17.19 0.48 0.115 + 31. LP ( 1) N 29 134. RY ( 1) C 2 0.10 1.40 0.015 + 31. LP ( 1) N 29 136. RY ( 3) C 2 0.65 1.65 0.041 + 31. LP ( 1) N 29 165. RY ( 2) C 4 0.24 1.68 0.025 + 31. LP ( 1) N 29 166. RY ( 3) C 4 0.50 1.67 0.036 + 31. LP ( 1) N 29 171. RY ( 8) C 4 0.18 2.10 0.025 + 31. LP ( 1) N 29 180. RY ( 2) C 5 0.71 1.62 0.043 + 31. LP ( 1) N 29 184. RY ( 6) C 5 0.13 2.04 0.020 + 31. LP ( 1) N 29 381. RY ( 1)Ni 27 0.48 1.64 0.035 + 31. LP ( 1) N 29 382. RY ( 2)Ni 27 0.29 1.41 0.025 + 31. LP ( 1) N 29 415. RY ( 1) N 29 0.32 1.46 0.027 + 32. LP ( 1) O 30 80. LV ( 1)Ni 27 1.93 0.63 0.044 + 32. LP ( 1) O 30 105. BD*( 1) C 8- C 9 5.03 1.02 0.090 + 32. LP ( 1) O 30 107. BD*( 1) C 8- H 26 0.11 1.09 0.014 + 32. LP ( 1) O 30 110. BD*( 1) C 9- O 32 0.40 1.36 0.029 + 32. LP ( 1) O 30 111. BD*( 2) C 9- O 32 0.14 0.72 0.013 + 32. LP ( 1) O 30 115. BD*( 1)Ni 27- O 30 0.65 0.66 0.026 + 32. LP ( 1) O 30 116. BD*( 1)Ni 27- O 31 0.33 0.66 0.019 + 32. LP ( 1) O 30 239. RY ( 1) C 9 1.80 1.51 0.066 + 32. LP ( 1) O 30 240. RY ( 2) C 9 1.15 1.71 0.056 + 32. LP ( 1) O 30 243. RY ( 5) C 9 0.37 2.89 0.041 + 33. LP ( 2) O 30 100. BD*( 1) C 6- H 16 0.29 0.82 0.020 + 33. LP ( 2) O 30 109. BD*( 1) C 9- O 30 6.56 0.99 0.102 + 33. LP ( 2) O 30 110. BD*( 1) C 9- O 32 1.06 1.13 0.044 + 33. LP ( 2) O 30 111. BD*( 2) C 9- O 32 55.00 0.49 0.207 + 33. LP ( 2) O 30 115. BD*( 1)Ni 27- O 30 0.64 0.43 0.021 + 33. LP ( 2) O 30 240. RY ( 2) C 9 0.12 1.47 0.017 + 33. LP ( 2) O 30 241. RY ( 3) C 9 1.90 2.60 0.089 + 33. LP ( 2) O 30 242. RY ( 4) C 9 0.19 2.46 0.027 + 33. LP ( 2) O 30 243. RY ( 5) C 9 0.12 2.65 0.022 + 33. LP ( 2) O 30 247. RY ( 9) C 9 0.12 1.40 0.017 + 33. LP ( 2) O 30 249. RY (11) C 9 0.28 1.72 0.028 + 33. LP ( 2) O 30 432. RY ( 3) O 30 0.11 1.24 0.015 + 33. LP ( 2) O 30 436. RY ( 7) O 30 0.13 1.34 0.017 + 33. LP ( 2) O 30 445. RY (16) O 30 0.10 3.16 0.023 + 34. LP ( 1) O 31 80. LV ( 1)Ni 27 1.93 0.62 0.044 + 34. LP ( 1) O 31 85. BD*( 1) C 2- C 10 5.23 1.01 0.092 + 34. LP ( 1) O 31 87. BD*( 1) C 2- H 20 0.12 1.08 0.014 + 34. LP ( 1) O 31 113. BD*( 1) C 10- O 33 0.46 1.35 0.031 + 34. LP ( 1) O 31 114. BD*( 2) C 10- O 33 0.31 0.73 0.019 + 34. LP ( 1) O 31 115. BD*( 1)Ni 27- O 30 0.22 0.65 0.015 + 34. LP ( 1) O 31 116. BD*( 1)Ni 27- O 31 0.71 0.66 0.027 + 34. LP ( 1) O 31 254. RY ( 1) C 10 1.63 1.50 0.063 + 34. LP ( 1) O 31 255. RY ( 2) C 10 1.13 1.71 0.055 + 34. LP ( 1) O 31 258. RY ( 5) C 10 0.38 2.86 0.042 + 35. LP ( 2) O 31 100. BD*( 1) C 6- H 16 0.17 0.82 0.015 + 35. LP ( 2) O 31 112. BD*( 1) C 10- O 31 11.17 0.99 0.133 + 35. LP ( 2) O 31 113. BD*( 1) C 10- O 33 1.85 1.12 0.058 + 35. LP ( 2) O 31 114. BD*( 2) C 10- O 33 53.19 0.50 0.206 + 35. LP ( 2) O 31 115. BD*( 1)Ni 27- O 30 0.11 0.43 0.009 + 35. LP ( 2) O 31 116. BD*( 1)Ni 27- O 31 1.50 0.43 0.032 + 35. LP ( 2) O 31 255. RY ( 2) C 10 0.22 1.49 0.023 + 35. LP ( 2) O 31 256. RY ( 3) C 10 1.81 2.60 0.086 + 35. LP ( 2) O 31 257. RY ( 4) C 10 0.29 2.46 0.034 + 35. LP ( 2) O 31 258. RY ( 5) C 10 0.18 2.64 0.028 + 35. LP ( 2) O 31 264. RY (11) C 10 0.32 1.82 0.030 + 35. LP ( 2) O 31 416. RY ( 2) N 29 0.11 1.36 0.015 + 35. LP ( 2) O 31 450. RY ( 3) O 31 0.18 1.26 0.019 + 35. LP ( 2) O 31 451. RY ( 4) O 31 0.12 1.52 0.017 + 35. LP ( 2) O 31 456. RY ( 9) O 31 0.18 1.83 0.023 + 36. LP ( 1) O 32 105. BD*( 1) C 8- C 9 1.27 1.04 0.046 + 36. LP ( 1) O 32 107. BD*( 1) C 8- H 26 0.14 1.11 0.016 + 36. LP ( 1) O 32 109. BD*( 1) C 9- O 30 1.28 1.25 0.051 + 36. LP ( 1) O 32 239. RY ( 1) C 9 3.87 1.53 0.097 + 36. LP ( 1) O 32 240. RY ( 2) C 9 1.64 1.73 0.067 + 37. LP ( 2) O 32 105. BD*( 1) C 8- C 9 15.19 0.75 0.134 + 37. LP ( 2) O 32 108. BD*( 1) C 8- N 28 0.59 0.74 0.026 + 37. LP ( 2) O 32 109. BD*( 1) C 9- O 30 17.95 0.96 0.165 + 37. LP ( 2) O 32 111. BD*( 2) C 9- O 32 0.18 0.45 0.011 + 37. LP ( 2) O 32 239. RY ( 1) C 9 0.49 1.24 0.031 + 37. LP ( 2) O 32 240. RY ( 2) C 9 1.15 1.44 0.051 + 37. LP ( 2) O 32 242. RY ( 4) C 9 1.46 2.42 0.075 + 37. LP ( 2) O 32 243. RY ( 5) C 9 0.19 2.61 0.028 + 37. LP ( 2) O 32 248. RY (10) C 9 0.14 1.36 0.017 + 37. LP ( 2) O 32 432. RY ( 3) O 30 0.13 1.20 0.016 + 37. LP ( 2) O 32 471. RY ( 6) O 32 0.13 1.55 0.018 + 37. LP ( 2) O 32 482. RY (17) O 32 0.11 2.48 0.021 + 38. LP ( 1) O 33 85. BD*( 1) C 2- C 10 1.25 1.04 0.046 + 38. LP ( 1) O 33 87. BD*( 1) C 2- H 20 0.13 1.11 0.015 + 38. LP ( 1) O 33 112. BD*( 1) C 10- O 31 1.25 1.24 0.050 + 38. LP ( 1) O 33 254. RY ( 1) C 10 3.92 1.53 0.098 + 38. LP ( 1) O 33 255. RY ( 2) C 10 1.56 1.74 0.066 + 39. LP ( 2) O 33 85. BD*( 1) C 2- C 10 15.07 0.75 0.134 + 39. LP ( 2) O 33 88. BD*( 1) C 2- N 29 0.64 0.74 0.027 + 39. LP ( 2) O 33 112. BD*( 1) C 10- O 31 18.06 0.95 0.165 + 39. LP ( 2) O 33 114. BD*( 2) C 10- O 33 0.25 0.46 0.014 + 39. LP ( 2) O 33 254. RY ( 1) C 10 0.48 1.23 0.031 + 39. LP ( 2) O 33 255. RY ( 2) C 10 1.16 1.44 0.052 + 39. LP ( 2) O 33 257. RY ( 4) C 10 1.38 2.42 0.073 + 39. LP ( 2) O 33 258. RY ( 5) C 10 0.20 2.60 0.029 + 39. LP ( 2) O 33 262. RY ( 9) C 10 0.11 1.29 0.015 + 39. LP ( 2) O 33 450. RY ( 3) O 31 0.15 1.21 0.017 + 39. LP ( 2) O 33 489. RY ( 6) O 33 0.13 1.49 0.018 + 39. LP ( 2) O 33 499. RY (16) O 33 0.18 2.69 0.028 + 42. BD ( 1) C 1- C 3 82. BD*( 1) C 1- H 11 0.15 1.14 0.017 + 42. BD ( 1) C 1- C 3 83. BD*( 1) C 1- H 19 0.23 1.15 0.021 + 42. BD ( 1) C 1- C 3 84. BD*( 1) C 1- N 28 0.13 1.08 0.015 + 42. BD ( 1) C 1- C 3 89. BD*( 1) C 3- C 4 0.38 1.13 0.026 + 42. BD ( 1) C 1- C 3 90. BD*( 1) C 3- H 13 0.26 1.15 0.022 + 42. BD ( 1) C 1- C 3 91. BD*( 1) C 3- H 21 0.21 1.16 0.020 + 42. BD ( 1) C 1- C 3 93. BD*( 1) C 4- H 22 1.05 1.14 0.044 + 42. BD ( 1) C 1- C 3 94. BD*( 1) C 4- N 29 0.13 1.08 0.015 + 42. BD ( 1) C 1- C 3 108. BD*( 1) C 8- N 28 1.05 1.10 0.043 + 42. BD ( 1) C 1- C 3 164. RY ( 1) C 4 0.99 1.81 0.054 + 42. BD ( 1) C 1- C 3 166. RY ( 3) C 4 0.11 1.93 0.019 + 42. BD ( 1) C 1- C 3 209. RY ( 1) C 7 0.21 1.87 0.025 + 42. BD ( 1) C 1- C 3 269. RY ( 1) H 11 0.12 1.20 0.015 + 42. BD ( 1) C 1- C 3 284. RY ( 2) H 13 0.15 1.13 0.017 + 42. BD ( 1) C 1- C 3 325. RY ( 1) H 19 0.13 1.32 0.017 + 42. BD ( 1) C 1- C 3 339. RY ( 1) H 21 0.16 1.25 0.018 + 42. BD ( 1) C 1- C 3 400. RY ( 1) N 28 0.13 1.73 0.019 + 42. BD ( 1) C 1- C 3 404. RY ( 5) N 28 0.13 2.51 0.023 + 43. BD ( 1) C 1- H 11 81. BD*( 1) C 1- C 3 0.15 1.07 0.016 + 43. BD ( 1) C 1- H 11 89. BD*( 1) C 3- C 4 2.27 1.07 0.062 + 43. BD ( 1) C 1- H 11 91. BD*( 1) C 3- H 21 0.11 1.09 0.014 + 43. BD ( 1) C 1- H 11 105. BD*( 1) C 8- C 9 0.27 1.03 0.021 + 43. BD ( 1) C 1- H 11 116. BD*( 1)Ni 27- O 31 0.19 0.68 0.014 + 43. BD ( 1) C 1- H 11 150. RY ( 2) C 3 0.16 2.01 0.023 + 43. BD ( 1) C 1- H 11 164. RY ( 1) C 4 0.10 1.74 0.017 + 43. BD ( 1) C 1- H 11 400. RY ( 1) N 28 0.14 1.66 0.019 + 43. BD ( 1) C 1- H 11 403. RY ( 4) N 28 0.16 2.16 0.023 + 44. BD ( 1) C 1- H 19 81. BD*( 1) C 1- C 3 0.17 1.07 0.017 + 44. BD ( 1) C 1- H 19 90. BD*( 1) C 3- H 13 0.12 1.08 0.014 + 44. BD ( 1) C 1- H 19 91. BD*( 1) C 3- H 21 2.23 1.09 0.062 + 44. BD ( 1) C 1- H 19 104. BD*( 1) C 7- N 28 1.93 1.00 0.055 + 44. BD ( 1) C 1- H 19 105. BD*( 1) C 8- C 9 0.10 1.04 0.013 + 44. BD ( 1) C 1- H 19 106. BD*( 1) C 8- H 18 0.11 1.10 0.014 + 44. BD ( 1) C 1- H 19 400. RY ( 1) N 28 0.17 1.66 0.021 + 45. BD ( 1) C 1- N 28 80. LV ( 1)Ni 27 0.24 0.81 0.018 + 45. BD ( 1) C 1- N 28 81. BD*( 1) C 1- C 3 0.12 1.23 0.015 + 45. BD ( 1) C 1- N 28 90. BD*( 1) C 3- H 13 0.70 1.25 0.037 + 45. BD ( 1) C 1- N 28 102. BD*( 1) C 7- H 17 0.56 1.26 0.033 + 45. BD ( 1) C 1- N 28 103. BD*( 1) C 7- H 25 0.11 1.24 0.015 + 45. BD ( 1) C 1- N 28 104. BD*( 1) C 7- N 28 0.35 1.16 0.025 + 45. BD ( 1) C 1- N 28 105. BD*( 1) C 8- C 9 0.67 1.20 0.036 + 45. BD ( 1) C 1- N 28 106. BD*( 1) C 8- H 18 0.17 1.27 0.019 + 45. BD ( 1) C 1- N 28 108. BD*( 1) C 8- N 28 0.49 1.19 0.031 + 45. BD ( 1) C 1- N 28 115. BD*( 1)Ni 27- O 30 0.13 0.84 0.013 + 45. BD ( 1) C 1- N 28 116. BD*( 1)Ni 27- O 31 0.31 0.84 0.020 + 45. BD ( 1) C 1- N 28 149. RY ( 1) C 3 0.41 1.99 0.036 + 45. BD ( 1) C 1- N 28 151. RY ( 3) C 3 0.13 1.39 0.017 + 45. BD ( 1) C 1- N 28 209. RY ( 1) C 7 0.59 1.97 0.043 + 45. BD ( 1) C 1- N 28 211. RY ( 3) C 7 0.29 1.82 0.029 + 45. BD ( 1) C 1- N 28 224. RY ( 1) C 8 0.19 1.76 0.023 + 45. BD ( 1) C 1- N 28 225. RY ( 2) C 8 0.87 1.97 0.052 + 45. BD ( 1) C 1- N 28 239. RY ( 1) C 9 0.12 1.69 0.018 + 46. BD ( 1) C 2- C 10 80. LV ( 1)Ni 27 0.31 0.67 0.018 + 46. BD ( 1) C 2- C 10 85. BD*( 1) C 2- C 10 0.18 1.07 0.018 + 46. BD ( 1) C 2- C 10 86. BD*( 1) C 2- H 12 0.16 1.13 0.017 + 46. BD ( 1) C 2- C 10 94. BD*( 1) C 4- N 29 1.13 1.04 0.043 + 46. BD ( 1) C 2- C 10 165. RY ( 2) C 4 0.14 1.90 0.020 + 46. BD ( 1) C 2- C 10 179. RY ( 1) C 5 0.10 1.83 0.017 + 46. BD ( 1) C 2- C 10 255. RY ( 2) C 10 0.11 1.76 0.018 + 46. BD ( 1) C 2- C 10 332. RY ( 1) H 20 0.12 1.19 0.015 + 46. BD ( 1) C 2- C 10 415. RY ( 1) N 29 0.52 1.69 0.037 + 46. BD ( 1) C 2- C 10 448. RY ( 1) O 31 1.30 1.39 0.054 + 46. BD ( 1) C 2- C 10 459. RY (12) O 31 0.16 1.83 0.022 + 46. BD ( 1) C 2- C 10 484. RY ( 1) O 33 1.30 1.77 0.061 + 47. BD ( 1) C 2- H 12 85. BD*( 1) C 2- C 10 0.22 1.03 0.019 + 47. BD ( 1) C 2- H 12 89. BD*( 1) C 3- C 4 0.54 1.06 0.030 + 47. BD ( 1) C 2- H 12 98. BD*( 1) C 5- N 29 1.74 0.99 0.052 + 47. BD ( 1) C 2- H 12 112. BD*( 1) C 10- O 31 0.12 1.23 0.016 + 47. BD ( 1) C 2- H 12 113. BD*( 1) C 10- O 33 0.77 1.36 0.041 + 47. BD ( 1) C 2- H 12 114. BD*( 2) C 10- O 33 2.85 0.74 0.058 + 47. BD ( 1) C 2- H 12 259. RY ( 6) C 10 0.45 1.67 0.034 + 47. BD ( 1) C 2- H 12 332. RY ( 1) H 20 0.11 1.15 0.014 + 48. BD ( 1) C 2- H 20 80. LV ( 1)Ni 27 0.15 0.63 0.012 + 48. BD ( 1) C 2- H 20 86. BD*( 1) C 2- H 12 0.11 1.09 0.014 + 48. BD ( 1) C 2- H 20 94. BD*( 1) C 4- N 29 0.16 1.00 0.016 + 48. BD ( 1) C 2- H 20 95. BD*( 1) C 5- C 6 0.22 1.04 0.019 + 48. BD ( 1) C 2- H 20 112. BD*( 1) C 10- O 31 1.80 1.22 0.059 + 48. BD ( 1) C 2- H 20 113. BD*( 1) C 10- O 33 0.14 1.36 0.018 + 48. BD ( 1) C 2- H 20 114. BD*( 2) C 10- O 33 0.41 0.74 0.022 + 48. BD ( 1) C 2- H 20 115. BD*( 1)Ni 27- O 30 0.13 0.66 0.012 + 48. BD ( 1) C 2- H 20 116. BD*( 1)Ni 27- O 31 0.13 0.67 0.012 + 48. BD ( 1) C 2- H 20 254. RY ( 1) C 10 0.19 1.51 0.022 + 48. BD ( 1) C 2- H 20 255. RY ( 2) C 10 0.12 1.72 0.018 + 48. BD ( 1) C 2- H 20 276. RY ( 1) H 12 0.14 1.12 0.016 + 48. BD ( 1) C 2- H 20 415. RY ( 1) N 29 0.14 1.65 0.019 + 49. BD ( 1) C 2- N 29 80. LV ( 1)Ni 27 0.18 0.80 0.015 + 49. BD ( 1) C 2- N 29 89. BD*( 1) C 3- C 4 1.36 1.22 0.052 + 49. BD ( 1) C 2- N 29 92. BD*( 1) C 4- H 14 0.12 1.24 0.015 + 49. BD ( 1) C 2- N 29 94. BD*( 1) C 4- N 29 0.46 1.17 0.029 + 49. BD ( 1) C 2- N 29 95. BD*( 1) C 5- C 6 0.43 1.21 0.029 + 49. BD ( 1) C 2- N 29 96. BD*( 1) C 5- H 15 0.30 1.23 0.024 + 49. BD ( 1) C 2- N 29 97. BD*( 1) C 5- H 23 0.29 1.25 0.024 + 49. BD ( 1) C 2- N 29 98. BD*( 1) C 5- N 29 0.42 1.16 0.028 + 49. BD ( 1) C 2- N 29 113. BD*( 1) C 10- O 33 0.78 1.52 0.043 + 49. BD ( 1) C 2- N 29 114. BD*( 2) C 10- O 33 0.53 0.90 0.028 + 49. BD ( 1) C 2- N 29 115. BD*( 1)Ni 27- O 30 0.39 0.83 0.023 + 49. BD ( 1) C 2- N 29 165. RY ( 2) C 4 0.96 2.03 0.056 + 49. BD ( 1) C 2- N 29 179. RY ( 1) C 5 0.50 1.96 0.039 + 49. BD ( 1) C 2- N 29 180. RY ( 2) C 5 0.22 1.96 0.026 + 49. BD ( 1) C 2- N 29 181. RY ( 3) C 5 0.11 1.81 0.018 + 49. BD ( 1) C 2- N 29 182. RY ( 4) C 5 0.12 1.91 0.019 + 49. BD ( 1) C 2- N 29 254. RY ( 1) C 10 0.27 1.68 0.027 + 50. BD ( 1) C 3- C 4 81. BD*( 1) C 1- C 3 0.38 1.13 0.026 + 50. BD ( 1) C 3- C 4 82. BD*( 1) C 1- H 11 1.05 1.14 0.044 + 50. BD ( 1) C 3- C 4 84. BD*( 1) C 1- N 28 0.13 1.08 0.015 + 50. BD ( 1) C 3- C 4 88. BD*( 1) C 2- N 29 1.03 1.10 0.042 + 50. BD ( 1) C 3- C 4 90. BD*( 1) C 3- H 13 0.26 1.15 0.022 + 50. BD ( 1) C 3- C 4 91. BD*( 1) C 3- H 21 0.21 1.16 0.020 + 50. BD ( 1) C 3- C 4 92. BD*( 1) C 4- H 14 0.23 1.15 0.021 + 50. BD ( 1) C 3- C 4 93. BD*( 1) C 4- H 22 0.15 1.14 0.017 + 50. BD ( 1) C 3- C 4 94. BD*( 1) C 4- N 29 0.13 1.08 0.015 + 50. BD ( 1) C 3- C 4 119. RY ( 1) C 1 0.99 1.81 0.053 + 50. BD ( 1) C 3- C 4 121. RY ( 3) C 1 0.12 1.92 0.020 + 50. BD ( 1) C 3- C 4 134. RY ( 1) C 2 0.10 1.66 0.016 + 50. BD ( 1) C 3- C 4 179. RY ( 1) C 5 0.21 1.87 0.025 + 50. BD ( 1) C 3- C 4 284. RY ( 2) H 13 0.15 1.13 0.016 + 50. BD ( 1) C 3- C 4 290. RY ( 1) H 14 0.12 1.32 0.016 + 50. BD ( 1) C 3- C 4 339. RY ( 1) H 21 0.17 1.25 0.018 + 50. BD ( 1) C 3- C 4 346. RY ( 1) H 22 0.12 1.19 0.015 + 50. BD ( 1) C 3- C 4 415. RY ( 1) N 29 0.14 1.72 0.019 + 50. BD ( 1) C 3- C 4 419. RY ( 5) N 29 0.13 2.50 0.023 + 51. BD ( 1) C 3- H 13 81. BD*( 1) C 1- C 3 0.21 1.06 0.019 + 51. BD ( 1) C 3- H 13 83. BD*( 1) C 1- H 19 0.12 1.08 0.014 + 51. BD ( 1) C 3- H 13 84. BD*( 1) C 1- N 28 3.31 1.01 0.073 + 51. BD ( 1) C 3- H 13 89. BD*( 1) C 3- C 4 0.21 1.06 0.019 + 51. BD ( 1) C 3- H 13 91. BD*( 1) C 3- H 21 0.15 1.08 0.016 + 51. BD ( 1) C 3- H 13 92. BD*( 1) C 4- H 14 0.12 1.08 0.014 + 51. BD ( 1) C 3- H 13 94. BD*( 1) C 4- N 29 3.33 1.00 0.073 + 51. BD ( 1) C 3- H 13 340. RY ( 2) H 21 0.15 1.16 0.017 + 52. BD ( 1) C 3- H 21 81. BD*( 1) C 1- C 3 0.11 1.07 0.014 + 52. BD ( 1) C 3- H 21 83. BD*( 1) C 1- H 19 1.85 1.09 0.057 + 52. BD ( 1) C 3- H 21 84. BD*( 1) C 1- N 28 0.18 1.01 0.017 + 52. BD ( 1) C 3- H 21 89. BD*( 1) C 3- C 4 0.11 1.07 0.014 + 52. BD ( 1) C 3- H 21 90. BD*( 1) C 3- H 13 0.12 1.08 0.014 + 52. BD ( 1) C 3- H 21 92. BD*( 1) C 4- H 14 1.86 1.08 0.057 + 52. BD ( 1) C 3- H 21 94. BD*( 1) C 4- N 29 0.18 1.01 0.017 + 52. BD ( 1) C 3- H 21 96. BD*( 1) C 5- H 15 0.14 1.08 0.015 + 52. BD ( 1) C 3- H 21 97. BD*( 1) C 5- H 23 0.16 1.09 0.017 + 52. BD ( 1) C 3- H 21 102. BD*( 1) C 7- H 17 0.17 1.09 0.017 + 52. BD ( 1) C 3- H 21 103. BD*( 1) C 7- H 25 0.14 1.08 0.015 + 52. BD ( 1) C 3- H 21 119. RY ( 1) C 1 0.14 1.74 0.020 + 52. BD ( 1) C 3- H 21 164. RY ( 1) C 4 0.14 1.74 0.020 + 52. BD ( 1) C 3- H 21 283. RY ( 1) H 13 0.22 1.02 0.019 + 53. BD ( 1) C 4- H 14 86. BD*( 1) C 2- H 12 0.13 1.10 0.015 + 53. BD ( 1) C 4- H 14 89. BD*( 1) C 3- C 4 0.17 1.07 0.017 + 53. BD ( 1) C 4- H 14 90. BD*( 1) C 3- H 13 0.11 1.08 0.014 + 53. BD ( 1) C 4- H 14 91. BD*( 1) C 3- H 21 2.23 1.09 0.062 + 53. BD ( 1) C 4- H 14 98. BD*( 1) C 5- N 29 1.92 1.00 0.055 + 53. BD ( 1) C 4- H 14 150. RY ( 2) C 3 0.10 2.01 0.018 + 53. BD ( 1) C 4- H 14 415. RY ( 1) N 29 0.19 1.66 0.022 + 54. BD ( 1) C 4- H 22 80. LV ( 1)Ni 27 0.10 0.64 0.010 + 54. BD ( 1) C 4- H 22 81. BD*( 1) C 1- C 3 2.27 1.07 0.062 + 54. BD ( 1) C 4- H 22 85. BD*( 1) C 2- C 10 0.28 1.04 0.021 + 54. BD ( 1) C 4- H 22 89. BD*( 1) C 3- C 4 0.15 1.07 0.016 + 54. BD ( 1) C 4- H 22 91. BD*( 1) C 3- H 21 0.11 1.09 0.014 + 54. BD ( 1) C 4- H 22 115. BD*( 1)Ni 27- O 30 0.16 0.68 0.013 + 54. BD ( 1) C 4- H 22 119. RY ( 1) C 1 0.10 1.74 0.017 + 54. BD ( 1) C 4- H 22 150. RY ( 2) C 3 0.17 2.01 0.023 + 54. BD ( 1) C 4- H 22 415. RY ( 1) N 29 0.15 1.66 0.020 + 54. BD ( 1) C 4- H 22 418. RY ( 4) N 29 0.16 2.15 0.023 + 55. BD ( 1) C 4- N 29 80. LV ( 1)Ni 27 0.23 0.80 0.017 + 55. BD ( 1) C 4- N 29 85. BD*( 1) C 2- C 10 0.63 1.20 0.035 + 55. BD ( 1) C 4- N 29 86. BD*( 1) C 2- H 12 0.21 1.27 0.020 + 55. BD ( 1) C 4- N 29 88. BD*( 1) C 2- N 29 0.48 1.19 0.030 + 55. BD ( 1) C 4- N 29 89. BD*( 1) C 3- C 4 0.12 1.23 0.015 + 55. BD ( 1) C 4- N 29 90. BD*( 1) C 3- H 13 0.70 1.24 0.037 + 55. BD ( 1) C 4- N 29 96. BD*( 1) C 5- H 15 0.12 1.24 0.015 + 55. BD ( 1) C 4- N 29 97. BD*( 1) C 5- H 23 0.57 1.26 0.034 + 55. BD ( 1) C 4- N 29 98. BD*( 1) C 5- N 29 0.34 1.16 0.025 + 55. BD ( 1) C 4- N 29 115. BD*( 1)Ni 27- O 30 0.29 0.84 0.020 + 55. BD ( 1) C 4- N 29 116. BD*( 1)Ni 27- O 31 0.13 0.84 0.013 + 55. BD ( 1) C 4- N 29 134. RY ( 1) C 2 0.25 1.76 0.027 + 55. BD ( 1) C 4- N 29 135. RY ( 2) C 2 0.83 1.97 0.051 + 55. BD ( 1) C 4- N 29 149. RY ( 1) C 3 0.41 1.98 0.036 + 55. BD ( 1) C 4- N 29 151. RY ( 3) C 3 0.13 1.39 0.017 + 55. BD ( 1) C 4- N 29 179. RY ( 1) C 5 0.59 1.96 0.043 + 55. BD ( 1) C 4- N 29 181. RY ( 3) C 5 0.31 1.81 0.030 + 55. BD ( 1) C 4- N 29 254. RY ( 1) C 10 0.11 1.69 0.018 + 56. BD ( 1) C 5- C 6 80. LV ( 1)Ni 27 0.14 0.70 0.012 + 56. BD ( 1) C 5- C 6 88. BD*( 1) C 2- N 29 0.68 1.09 0.034 + 56. BD ( 1) C 5- C 6 94. BD*( 1) C 4- N 29 0.30 1.08 0.023 + 56. BD ( 1) C 5- C 6 96. BD*( 1) C 5- H 15 0.19 1.14 0.019 + 56. BD ( 1) C 5- C 6 97. BD*( 1) C 5- H 23 0.23 1.16 0.020 + 56. BD ( 1) C 5- C 6 98. BD*( 1) C 5- N 29 0.13 1.06 0.015 + 56. BD ( 1) C 5- C 6 99. BD*( 1) C 6- C 7 0.31 1.12 0.023 + 56. BD ( 1) C 5- C 6 101. BD*( 1) C 6- H 24 0.26 1.15 0.022 + 56. BD ( 1) C 5- C 6 102. BD*( 1) C 7- H 17 0.93 1.16 0.041 + 56. BD ( 1) C 5- C 6 104. BD*( 1) C 7- N 28 0.12 1.06 0.014 + 56. BD ( 1) C 5- C 6 209. RY ( 1) C 7 0.78 1.87 0.048 + 56. BD ( 1) C 5- C 6 211. RY ( 3) C 7 0.22 1.71 0.025 + 56. BD ( 1) C 5- C 6 297. RY ( 1) H 15 0.18 1.27 0.019 + 56. BD ( 1) C 5- C 6 304. RY ( 1) H 16 0.30 1.31 0.025 + 56. BD ( 1) C 5- C 6 306. RY ( 3) H 16 0.15 1.13 0.016 + 56. BD ( 1) C 5- C 6 353. RY ( 1) H 23 0.19 1.23 0.019 + 56. BD ( 1) C 5- C 6 360. RY ( 1) H 24 0.10 1.10 0.013 + 56. BD ( 1) C 5- C 6 361. RY ( 2) H 24 0.12 1.14 0.015 + 56. BD ( 1) C 5- C 6 415. RY ( 1) N 29 0.27 1.72 0.027 + 56. BD ( 1) C 5- C 6 416. RY ( 2) N 29 0.28 1.67 0.027 + 56. BD ( 1) C 5- C 6 417. RY ( 3) N 29 0.27 1.86 0.028 + 56. BD ( 1) C 5- C 6 420. RY ( 6) N 29 0.11 2.30 0.020 + 57. BD ( 1) C 5- H 15 88. BD*( 1) C 2- N 29 0.44 1.04 0.027 + 57. BD ( 1) C 5- H 15 91. BD*( 1) C 3- H 21 0.21 1.10 0.019 + 57. BD ( 1) C 5- H 15 92. BD*( 1) C 4- H 14 0.45 1.09 0.028 + 57. BD ( 1) C 5- H 15 95. BD*( 1) C 5- C 6 0.10 1.06 0.013 + 57. BD ( 1) C 5- H 15 97. BD*( 1) C 5- H 23 0.13 1.10 0.015 + 57. BD ( 1) C 5- H 15 100. BD*( 1) C 6- H 16 1.78 1.08 0.055 + 57. BD ( 1) C 5- H 15 115. BD*( 1)Ni 27- O 30 0.13 0.68 0.012 + 57. BD ( 1) C 5- H 15 194. RY ( 1) C 6 0.15 1.75 0.020 + 57. BD ( 1) C 5- H 15 195. RY ( 2) C 6 0.12 1.96 0.019 + 57. BD ( 1) C 5- H 15 196. RY ( 3) C 6 0.20 1.42 0.021 + 57. BD ( 1) C 5- H 15 353. RY ( 1) H 23 0.10 1.18 0.014 + 57. BD ( 1) C 5- H 15 355. RY ( 3) H 23 0.11 1.25 0.015 + 57. BD ( 1) C 5- H 15 416. RY ( 2) N 29 0.13 1.61 0.018 + 57. BD ( 1) C 5- H 15 418. RY ( 4) N 29 0.11 2.16 0.019 + 58. BD ( 1) C 5- H 23 86. BD*( 1) C 2- H 12 0.62 1.10 0.033 + 58. BD ( 1) C 5- H 23 94. BD*( 1) C 4- N 29 1.15 1.01 0.043 + 58. BD ( 1) C 5- H 23 95. BD*( 1) C 5- C 6 0.22 1.05 0.019 + 58. BD ( 1) C 5- H 23 96. BD*( 1) C 5- H 15 0.12 1.08 0.014 + 58. BD ( 1) C 5- H 23 99. BD*( 1) C 6- C 7 2.46 1.05 0.064 + 58. BD ( 1) C 5- H 23 100. BD*( 1) C 6- H 16 0.14 1.07 0.016 + 58. BD ( 1) C 5- H 23 101. BD*( 1) C 6- H 24 0.13 1.08 0.015 + 58. BD ( 1) C 5- H 23 114. BD*( 2) C 10- O 33 0.10 0.75 0.011 + 58. BD ( 1) C 5- H 23 195. RY ( 2) C 6 0.23 1.95 0.027 + 58. BD ( 1) C 5- H 23 298. RY ( 2) H 15 0.15 1.36 0.018 + 58. BD ( 1) C 5- H 23 419. RY ( 5) N 29 0.16 2.43 0.025 + 59. BD ( 1) C 5- N 29 80. LV ( 1)Ni 27 0.34 0.80 0.021 + 59. BD ( 1) C 5- N 29 86. BD*( 1) C 2- H 12 0.81 1.26 0.040 + 59. BD ( 1) C 5- N 29 88. BD*( 1) C 2- N 29 0.43 1.19 0.028 + 59. BD ( 1) C 5- N 29 92. BD*( 1) C 4- H 14 0.73 1.24 0.038 + 59. BD ( 1) C 5- N 29 94. BD*( 1) C 4- N 29 0.32 1.17 0.024 + 59. BD ( 1) C 5- N 29 101. BD*( 1) C 6- H 24 0.85 1.24 0.041 + 59. BD ( 1) C 5- N 29 115. BD*( 1)Ni 27- O 30 0.24 0.83 0.018 + 59. BD ( 1) C 5- N 29 116. BD*( 1)Ni 27- O 31 0.10 0.83 0.012 + 59. BD ( 1) C 5- N 29 134. RY ( 1) C 2 0.93 1.75 0.051 + 59. BD ( 1) C 5- N 29 136. RY ( 3) C 2 0.29 2.00 0.030 + 59. BD ( 1) C 5- N 29 164. RY ( 1) C 4 0.64 1.90 0.044 + 59. BD ( 1) C 5- N 29 165. RY ( 2) C 4 0.37 2.03 0.035 + 59. BD ( 1) C 5- N 29 166. RY ( 3) C 4 0.12 2.02 0.020 + 59. BD ( 1) C 5- N 29 167. RY ( 4) C 4 0.10 1.90 0.018 + 59. BD ( 1) C 5- N 29 194. RY ( 1) C 6 0.70 1.90 0.046 + 59. BD ( 1) C 5- N 29 197. RY ( 4) C 6 0.20 1.78 0.024 + 60. BD ( 1) C 6- C 7 80. LV ( 1)Ni 27 0.14 0.70 0.013 + 60. BD ( 1) C 6- C 7 84. BD*( 1) C 1- N 28 0.31 1.08 0.023 + 60. BD ( 1) C 6- C 7 95. BD*( 1) C 5- C 6 0.31 1.12 0.023 + 60. BD ( 1) C 6- C 7 97. BD*( 1) C 5- H 23 0.93 1.16 0.041 + 60. BD ( 1) C 6- C 7 98. BD*( 1) C 5- N 29 0.12 1.06 0.014 + 60. BD ( 1) C 6- C 7 101. BD*( 1) C 6- H 24 0.26 1.15 0.022 + 60. BD ( 1) C 6- C 7 102. BD*( 1) C 7- H 17 0.23 1.16 0.021 + 60. BD ( 1) C 6- C 7 103. BD*( 1) C 7- H 25 0.19 1.14 0.019 + 60. BD ( 1) C 6- C 7 104. BD*( 1) C 7- N 28 0.13 1.06 0.015 + 60. BD ( 1) C 6- C 7 108. BD*( 1) C 8- N 28 0.68 1.09 0.034 + 60. BD ( 1) C 6- C 7 179. RY ( 1) C 5 0.78 1.86 0.048 + 60. BD ( 1) C 6- C 7 181. RY ( 3) C 5 0.22 1.71 0.025 + 60. BD ( 1) C 6- C 7 304. RY ( 1) H 16 0.20 1.31 0.020 + 60. BD ( 1) C 6- C 7 305. RY ( 2) H 16 0.13 1.52 0.018 + 60. BD ( 1) C 6- C 7 306. RY ( 3) H 16 0.14 1.13 0.016 + 60. BD ( 1) C 6- C 7 311. RY ( 1) H 17 0.22 1.22 0.021 + 60. BD ( 1) C 6- C 7 361. RY ( 2) H 24 0.20 1.14 0.019 + 60. BD ( 1) C 6- C 7 367. RY ( 1) H 25 0.18 1.27 0.019 + 60. BD ( 1) C 6- C 7 400. RY ( 1) N 28 0.28 1.72 0.028 + 60. BD ( 1) C 6- C 7 401. RY ( 2) N 28 0.20 1.67 0.023 + 60. BD ( 1) C 6- C 7 402. RY ( 3) N 28 0.29 1.86 0.029 + 60. BD ( 1) C 6- C 7 405. RY ( 6) N 28 0.13 2.30 0.022 + 61. BD ( 1) C 6- H 16 80. LV ( 1)Ni 27 4.15 0.64 0.065 + 61. BD ( 1) C 6- H 16 96. BD*( 1) C 5- H 15 2.29 1.07 0.063 + 61. BD ( 1) C 6- H 16 98. BD*( 1) C 5- N 29 0.28 0.99 0.021 + 61. BD ( 1) C 6- H 16 101. BD*( 1) C 6- H 24 0.14 1.08 0.016 + 61. BD ( 1) C 6- H 16 103. BD*( 1) C 7- H 25 2.28 1.07 0.062 + 61. BD ( 1) C 6- H 16 104. BD*( 1) C 7- N 28 0.28 0.99 0.021 + 61. BD ( 1) C 6- H 16 182. RY ( 4) C 5 0.21 1.75 0.024 + 61. BD ( 1) C 6- H 16 209. RY ( 1) C 7 0.10 1.80 0.017 + 61. BD ( 1) C 6- H 16 212. RY ( 4) C 7 0.20 1.76 0.024 + 61. BD ( 1) C 6- H 16 360. RY ( 1) H 24 0.21 1.03 0.019 + 61. BD ( 1) C 6- H 16 383. RY ( 3)Ni 27 0.14 1.48 0.018 + 62. BD ( 1) C 6- H 24 95. BD*( 1) C 5- C 6 0.16 1.05 0.016 + 62. BD ( 1) C 6- H 24 97. BD*( 1) C 5- H 23 0.11 1.09 0.014 + 62. BD ( 1) C 6- H 24 98. BD*( 1) C 5- N 29 2.74 0.99 0.066 + 62. BD ( 1) C 6- H 24 99. BD*( 1) C 6- C 7 0.16 1.05 0.016 + 62. BD ( 1) C 6- H 24 100. BD*( 1) C 6- H 16 0.22 1.06 0.019 + 62. BD ( 1) C 6- H 24 102. BD*( 1) C 7- H 17 0.11 1.09 0.014 + 62. BD ( 1) C 6- H 24 104. BD*( 1) C 7- N 28 2.78 0.99 0.066 + 62. BD ( 1) C 6- H 24 307. RY ( 4) H 16 0.30 1.51 0.027 + 63. BD ( 1) C 7- H 17 84. BD*( 1) C 1- N 28 1.16 1.01 0.043 + 63. BD ( 1) C 7- H 17 95. BD*( 1) C 5- C 6 2.46 1.05 0.064 + 63. BD ( 1) C 7- H 17 99. BD*( 1) C 6- C 7 0.23 1.05 0.019 + 63. BD ( 1) C 7- H 17 100. BD*( 1) C 6- H 16 0.14 1.07 0.016 + 63. BD ( 1) C 7- H 17 101. BD*( 1) C 6- H 24 0.13 1.08 0.015 + 63. BD ( 1) C 7- H 17 103. BD*( 1) C 7- H 25 0.13 1.08 0.015 + 63. BD ( 1) C 7- H 17 106. BD*( 1) C 8- H 18 0.64 1.10 0.034 + 63. BD ( 1) C 7- H 17 111. BD*( 2) C 9- O 32 0.21 0.74 0.016 + 63. BD ( 1) C 7- H 17 195. RY ( 2) C 6 0.24 1.95 0.028 + 63. BD ( 1) C 7- H 17 368. RY ( 2) H 25 0.15 1.37 0.018 + 63. BD ( 1) C 7- H 17 404. RY ( 5) N 28 0.17 2.44 0.026 + 64. BD ( 1) C 7- H 25 83. BD*( 1) C 1- H 19 0.44 1.10 0.028 + 64. BD ( 1) C 7- H 25 91. BD*( 1) C 3- H 21 0.20 1.10 0.019 + 64. BD ( 1) C 7- H 25 99. BD*( 1) C 6- C 7 0.10 1.06 0.013 + 64. BD ( 1) C 7- H 25 100. BD*( 1) C 6- H 16 1.78 1.08 0.055 + 64. BD ( 1) C 7- H 25 102. BD*( 1) C 7- H 17 0.14 1.10 0.016 + 64. BD ( 1) C 7- H 25 108. BD*( 1) C 8- N 28 0.44 1.04 0.027 + 64. BD ( 1) C 7- H 25 116. BD*( 1)Ni 27- O 31 0.13 0.69 0.012 + 64. BD ( 1) C 7- H 25 194. RY ( 1) C 6 0.16 1.75 0.021 + 64. BD ( 1) C 7- H 25 195. RY ( 2) C 6 0.12 1.96 0.019 + 64. BD ( 1) C 7- H 25 196. RY ( 3) C 6 0.18 1.42 0.020 + 64. BD ( 1) C 7- H 25 311. RY ( 1) H 17 0.11 1.17 0.014 + 64. BD ( 1) C 7- H 25 313. RY ( 3) H 17 0.12 1.27 0.016 + 64. BD ( 1) C 7- H 25 401. RY ( 2) N 28 0.11 1.61 0.017 + 64. BD ( 1) C 7- H 25 403. RY ( 4) N 28 0.12 2.17 0.020 + 65. BD ( 1) C 7- N 28 80. LV ( 1)Ni 27 0.32 0.80 0.020 + 65. BD ( 1) C 7- N 28 83. BD*( 1) C 1- H 19 0.75 1.24 0.038 + 65. BD ( 1) C 7- N 28 84. BD*( 1) C 1- N 28 0.32 1.17 0.025 + 65. BD ( 1) C 7- N 28 101. BD*( 1) C 6- H 24 0.84 1.24 0.041 + 65. BD ( 1) C 7- N 28 106. BD*( 1) C 8- H 18 0.83 1.26 0.041 + 65. BD ( 1) C 7- N 28 108. BD*( 1) C 8- N 28 0.43 1.18 0.029 + 65. BD ( 1) C 7- N 28 116. BD*( 1)Ni 27- O 31 0.30 0.83 0.020 + 65. BD ( 1) C 7- N 28 119. RY ( 1) C 1 0.65 1.90 0.045 + 65. BD ( 1) C 7- N 28 120. RY ( 2) C 1 0.36 2.02 0.034 + 65. BD ( 1) C 7- N 28 121. RY ( 3) C 1 0.14 2.01 0.021 + 65. BD ( 1) C 7- N 28 122. RY ( 4) C 1 0.10 1.90 0.018 + 65. BD ( 1) C 7- N 28 194. RY ( 1) C 6 0.69 1.89 0.046 + 65. BD ( 1) C 7- N 28 197. RY ( 4) C 6 0.19 1.78 0.023 + 65. BD ( 1) C 7- N 28 224. RY ( 1) C 8 0.93 1.75 0.051 + 65. BD ( 1) C 7- N 28 225. RY ( 2) C 8 0.11 1.96 0.019 + 65. BD ( 1) C 7- N 28 226. RY ( 3) C 8 0.28 2.02 0.030 + 66. BD ( 1) C 8- C 9 80. LV ( 1)Ni 27 0.31 0.67 0.018 + 66. BD ( 1) C 8- C 9 84. BD*( 1) C 1- N 28 1.20 1.05 0.045 + 66. BD ( 1) C 8- C 9 105. BD*( 1) C 8- C 9 0.18 1.07 0.018 + 66. BD ( 1) C 8- C 9 106. BD*( 1) C 8- H 18 0.16 1.13 0.017 + 66. BD ( 1) C 8- C 9 120. RY ( 2) C 1 0.16 1.90 0.022 + 66. BD ( 1) C 8- C 9 209. RY ( 1) C 7 0.12 1.83 0.019 + 66. BD ( 1) C 8- C 9 240. RY ( 2) C 9 0.11 1.76 0.018 + 66. BD ( 1) C 8- C 9 374. RY ( 1) H 26 0.11 1.19 0.015 + 66. BD ( 1) C 8- C 9 400. RY ( 1) N 28 0.44 1.69 0.035 + 66. BD ( 1) C 8- C 9 430. RY ( 1) O 30 1.32 1.40 0.054 + 66. BD ( 1) C 8- C 9 441. RY (12) O 30 0.14 1.89 0.021 + 66. BD ( 1) C 8- C 9 466. RY ( 1) O 32 1.31 1.78 0.061 + 67. BD ( 1) C 8- H 18 81. BD*( 1) C 1- C 3 0.44 1.06 0.027 + 67. BD ( 1) C 8- H 18 104. BD*( 1) C 7- N 28 1.79 0.99 0.053 + 67. BD ( 1) C 8- H 18 105. BD*( 1) C 8- C 9 0.21 1.03 0.018 + 67. BD ( 1) C 8- H 18 110. BD*( 1) C 9- O 32 0.73 1.37 0.040 + 67. BD ( 1) C 8- H 18 111. BD*( 2) C 9- O 32 2.91 0.73 0.058 + 67. BD ( 1) C 8- H 18 244. RY ( 6) C 9 0.43 1.68 0.034 + 67. BD ( 1) C 8- H 18 374. RY ( 1) H 26 0.12 1.15 0.015 + 67. BD ( 1) C 8- H 18 400. RY ( 1) N 28 0.11 1.65 0.017 + 68. BD ( 1) C 8- H 26 80. LV ( 1)Ni 27 0.14 0.63 0.012 + 68. BD ( 1) C 8- H 26 84. BD*( 1) C 1- N 28 0.13 1.00 0.014 + 68. BD ( 1) C 8- H 26 99. BD*( 1) C 6- C 7 0.20 1.04 0.018 + 68. BD ( 1) C 8- H 26 105. BD*( 1) C 8- C 9 0.10 1.02 0.013 + 68. BD ( 1) C 8- H 26 106. BD*( 1) C 8- H 18 0.10 1.09 0.013 + 68. BD ( 1) C 8- H 26 109. BD*( 1) C 9- O 30 1.82 1.23 0.060 + 68. BD ( 1) C 8- H 26 110. BD*( 1) C 9- O 32 0.13 1.36 0.017 + 68. BD ( 1) C 8- H 26 111. BD*( 2) C 9- O 32 0.38 0.73 0.021 + 68. BD ( 1) C 8- H 26 115. BD*( 1)Ni 27- O 30 0.13 0.66 0.012 + 68. BD ( 1) C 8- H 26 116. BD*( 1)Ni 27- O 31 0.14 0.67 0.012 + 68. BD ( 1) C 8- H 26 239. RY ( 1) C 9 0.19 1.51 0.021 + 68. BD ( 1) C 8- H 26 240. RY ( 2) C 9 0.13 1.71 0.019 + 68. BD ( 1) C 8- H 26 318. RY ( 1) H 18 0.11 1.15 0.014 + 68. BD ( 1) C 8- H 26 400. RY ( 1) N 28 0.14 1.65 0.019 + 69. BD ( 1) C 8- N 28 80. LV ( 1)Ni 27 0.18 0.80 0.015 + 69. BD ( 1) C 8- N 28 81. BD*( 1) C 1- C 3 1.36 1.22 0.052 + 69. BD ( 1) C 8- N 28 83. BD*( 1) C 1- H 19 0.11 1.24 0.015 + 69. BD ( 1) C 8- N 28 84. BD*( 1) C 1- N 28 0.46 1.17 0.029 + 69. BD ( 1) C 8- N 28 99. BD*( 1) C 6- C 7 0.44 1.21 0.029 + 69. BD ( 1) C 8- N 28 102. BD*( 1) C 7- H 17 0.29 1.25 0.024 + 69. BD ( 1) C 8- N 28 103. BD*( 1) C 7- H 25 0.30 1.23 0.024 + 69. BD ( 1) C 8- N 28 104. BD*( 1) C 7- N 28 0.42 1.15 0.028 + 69. BD ( 1) C 8- N 28 110. BD*( 1) C 9- O 32 0.81 1.53 0.044 + 69. BD ( 1) C 8- N 28 111. BD*( 2) C 9- O 32 0.52 0.90 0.027 + 69. BD ( 1) C 8- N 28 116. BD*( 1)Ni 27- O 31 0.45 0.83 0.024 + 69. BD ( 1) C 8- N 28 120. RY ( 2) C 1 0.97 2.02 0.056 + 69. BD ( 1) C 8- N 28 209. RY ( 1) C 7 0.46 1.96 0.038 + 69. BD ( 1) C 8- N 28 210. RY ( 2) C 7 0.22 1.96 0.026 + 69. BD ( 1) C 8- N 28 211. RY ( 3) C 7 0.13 1.81 0.019 + 69. BD ( 1) C 8- N 28 212. RY ( 4) C 7 0.12 1.92 0.019 + 69. BD ( 1) C 8- N 28 239. RY ( 1) C 9 0.25 1.68 0.026 + 70. BD ( 1) C 9- O 30 80. LV ( 1)Ni 27 0.52 1.01 0.029 + 70. BD ( 1) C 9- O 30 107. BD*( 1) C 8- H 26 0.40 1.47 0.031 + 70. BD ( 1) C 9- O 30 110. BD*( 1) C 9- O 32 0.31 1.74 0.029 + 70. BD ( 1) C 9- O 30 116. BD*( 1)Ni 27- O 31 0.42 1.04 0.026 + 70. BD ( 1) C 9- O 30 224. RY ( 1) C 8 0.26 1.96 0.028 + 70. BD ( 1) C 9- O 30 225. RY ( 2) C 8 0.23 2.17 0.028 + 70. BD ( 1) C 9- O 30 466. RY ( 1) O 32 0.15 2.11 0.023 + 71. BD ( 1) C 9- O 32 80. LV ( 1)Ni 27 0.16 1.03 0.016 + 71. BD ( 1) C 9- O 32 108. BD*( 1) C 8- N 28 0.16 1.42 0.019 + 71. BD ( 1) C 9- O 32 109. BD*( 1) C 9- O 30 0.44 1.63 0.034 + 71. BD ( 1) C 9- O 32 115. BD*( 1)Ni 27- O 30 0.52 1.06 0.030 + 71. BD ( 1) C 9- O 32 224. RY ( 1) C 8 0.38 1.98 0.035 + 71. BD ( 1) C 9- O 32 227. RY ( 4) C 8 0.24 2.18 0.029 + 71. BD ( 1) C 9- O 32 239. RY ( 1) C 9 0.14 1.91 0.021 + 71. BD ( 1) C 9- O 32 430. RY ( 1) O 30 0.22 1.76 0.025 + 72. BD ( 2) C 9- O 32 106. BD*( 1) C 8- H 18 0.82 0.96 0.035 + 72. BD ( 2) C 9- O 32 108. BD*( 1) C 8- N 28 0.71 0.88 0.032 + 72. BD ( 2) C 9- O 32 109. BD*( 1) C 9- O 30 0.56 1.10 0.031 + 72. BD ( 2) C 9- O 32 111. BD*( 2) C 9- O 32 0.57 0.59 0.023 + 72. BD ( 2) C 9- O 32 431. RY ( 2) O 30 0.63 1.35 0.037 + 73. BD ( 1) C 10- O 31 80. LV ( 1)Ni 27 0.52 1.00 0.029 + 73. BD ( 1) C 10- O 31 87. BD*( 1) C 2- H 20 0.36 1.46 0.029 + 73. BD ( 1) C 10- O 31 112. BD*( 1) C 10- O 31 0.14 1.59 0.019 + 73. BD ( 1) C 10- O 31 113. BD*( 1) C 10- O 33 0.32 1.72 0.029 + 73. BD ( 1) C 10- O 31 115. BD*( 1)Ni 27- O 30 0.36 1.03 0.024 + 73. BD ( 1) C 10- O 31 134. RY ( 1) C 2 0.26 1.95 0.028 + 73. BD ( 1) C 10- O 31 135. RY ( 2) C 2 0.25 2.16 0.030 + 73. BD ( 1) C 10- O 31 484. RY ( 1) O 33 0.15 2.09 0.022 + 74. BD ( 1) C 10- O 33 80. LV ( 1)Ni 27 0.17 1.02 0.017 + 74. BD ( 1) C 10- O 33 86. BD*( 1) C 2- H 12 0.11 1.48 0.016 + 74. BD ( 1) C 10- O 33 88. BD*( 1) C 2- N 29 0.16 1.41 0.019 + 74. BD ( 1) C 10- O 33 112. BD*( 1) C 10- O 31 0.31 1.62 0.028 + 74. BD ( 1) C 10- O 33 116. BD*( 1)Ni 27- O 31 0.52 1.06 0.030 + 74. BD ( 1) C 10- O 33 134. RY ( 1) C 2 0.40 1.98 0.035 + 74. BD ( 1) C 10- O 33 137. RY ( 4) C 2 0.24 2.18 0.029 + 74. BD ( 1) C 10- O 33 254. RY ( 1) C 10 0.15 1.91 0.021 + 74. BD ( 1) C 10- O 33 448. RY ( 1) O 31 0.21 1.74 0.024 + 75. BD ( 2) C 10- O 33 86. BD*( 1) C 2- H 12 0.80 0.96 0.035 + 75. BD ( 2) C 10- O 33 88. BD*( 1) C 2- N 29 0.70 0.89 0.031 + 75. BD ( 2) C 10- O 33 112. BD*( 1) C 10- O 31 0.89 1.10 0.040 + 75. BD ( 2) C 10- O 33 114. BD*( 2) C 10- O 33 0.55 0.61 0.023 + 75. BD ( 2) C 10- O 33 116. BD*( 1)Ni 27- O 31 0.12 0.54 0.010 + 75. BD ( 2) C 10- O 33 449. RY ( 2) O 31 0.70 1.34 0.039 + 76. BD ( 1)Ni 27- O 30 80. LV ( 1)Ni 27 0.31 0.54 0.016 + 76. BD ( 1)Ni 27- O 30 105. BD*( 1) C 8- C 9 3.21 0.93 0.069 + 76. BD ( 1)Ni 27- O 30 107. BD*( 1) C 8- H 26 0.50 1.00 0.028 + 76. BD ( 1)Ni 27- O 30 109. BD*( 1) C 9- O 30 0.50 1.14 0.030 + 76. BD ( 1)Ni 27- O 30 110. BD*( 1) C 9- O 32 9.07 1.27 0.136 + 76. BD ( 1)Ni 27- O 30 111. BD*( 2) C 9- O 32 0.37 0.64 0.019 + 76. BD ( 1)Ni 27- O 30 115. BD*( 1)Ni 27- O 30 0.16 0.57 0.012 + 76. BD ( 1)Ni 27- O 30 116. BD*( 1)Ni 27- O 31 0.17 0.57 0.012 + 76. BD ( 1)Ni 27- O 30 239. RY ( 1) C 9 1.73 1.42 0.063 + 76. BD ( 1)Ni 27- O 30 240. RY ( 2) C 9 0.31 1.62 0.028 + 76. BD ( 1)Ni 27- O 30 242. RY ( 4) C 9 0.50 2.61 0.046 + 76. BD ( 1)Ni 27- O 30 243. RY ( 5) C 9 0.37 2.80 0.040 + 76. BD ( 1)Ni 27- O 30 400. RY ( 1) N 28 0.12 1.56 0.017 + 77. BD ( 1)Ni 27- O 31 80. LV ( 1)Ni 27 0.29 0.55 0.016 + 77. BD ( 1)Ni 27- O 31 85. BD*( 1) C 2- C 10 3.00 0.94 0.067 + 77. BD ( 1)Ni 27- O 31 87. BD*( 1) C 2- H 20 0.48 1.01 0.028 + 77. BD ( 1)Ni 27- O 31 112. BD*( 1) C 10- O 31 0.34 1.14 0.025 + 77. BD ( 1)Ni 27- O 31 113. BD*( 1) C 10- O 33 8.88 1.28 0.134 + 77. BD ( 1)Ni 27- O 31 114. BD*( 2) C 10- O 33 0.62 0.65 0.026 + 77. BD ( 1)Ni 27- O 31 115. BD*( 1)Ni 27- O 30 0.14 0.58 0.011 + 77. BD ( 1)Ni 27- O 31 116. BD*( 1)Ni 27- O 31 0.17 0.58 0.013 + 77. BD ( 1)Ni 27- O 31 254. RY ( 1) C 10 1.68 1.43 0.062 + 77. BD ( 1)Ni 27- O 31 255. RY ( 2) C 10 0.34 1.64 0.030 + 77. BD ( 1)Ni 27- O 31 257. RY ( 4) C 10 0.52 2.62 0.047 + 77. BD ( 1)Ni 27- O 31 258. RY ( 5) C 10 0.33 2.79 0.038 + 77. BD ( 1)Ni 27- O 31 415. RY ( 1) N 29 0.12 1.56 0.017 + + from unit 1 to unit 2 + 12. CR ( 2)Ni 27 511. RY (10) O 34 0.01 61.83 0.036 + 13. CR ( 3)Ni 27 511. RY (10) O 34 0.01 16.29 0.016 + 27. LP ( 1)Ni 27 117. BD*( 1) O 34- H 35 0.03 1.00 0.006 + 27. LP ( 1)Ni 27 118. BD*( 1) O 34- H 36 0.01 1.00 0.004 + 27. LP ( 1)Ni 27 502. RY ( 1) O 34 0.05 1.43 0.011 + 27. LP ( 1)Ni 27 503. RY ( 2) O 34 0.11 1.55 0.016 + 28. LP ( 2)Ni 27 503. RY ( 2) O 34 0.03 1.54 0.009 + 29. LP ( 3)Ni 27 117. BD*( 1) O 34- H 35 0.02 0.99 0.005 + 29. LP ( 3)Ni 27 118. BD*( 1) O 34- H 36 0.02 0.99 0.005 + 29. LP ( 3)Ni 27 502. RY ( 1) O 34 0.20 1.42 0.021 + 29. LP ( 3)Ni 27 503. RY ( 2) O 34 0.05 1.54 0.011 + 30. LP ( 1) N 28 118. BD*( 1) O 34- H 36 0.03 0.96 0.007 + 31. LP ( 1) N 29 117. BD*( 1) O 34- H 35 0.03 0.96 0.007 + 32. LP ( 1) O 30 118. BD*( 1) O 34- H 36 0.04 1.14 0.009 + 33. LP ( 2) O 30 117. BD*( 1) O 34- H 35 0.04 0.90 0.008 + 33. LP ( 2) O 30 118. BD*( 1) O 34- H 36 0.47 0.90 0.026 + 33. LP ( 2) O 30 527. RY ( 1) H 36 0.02 1.72 0.007 + 33. LP ( 2) O 30 530. RY ( 4) H 36 0.01 1.42 0.005 + 34. LP ( 1) O 31 117. BD*( 1) O 34- H 35 0.03 1.13 0.007 + 35. LP ( 2) O 31 117. BD*( 1) O 34- H 35 0.29 0.91 0.020 + 35. LP ( 2) O 31 118. BD*( 1) O 34- H 36 0.03 0.91 0.007 + 35. LP ( 2) O 31 520. RY ( 1) H 35 0.02 1.77 0.007 + 70. BD ( 1) C 9- O 30 118. BD*( 1) O 34- H 36 0.02 1.52 0.007 + 73. BD ( 1) C 10- O 31 117. BD*( 1) O 34- H 35 0.02 1.51 0.006 + 76. BD ( 1)Ni 27- O 30 117. BD*( 1) O 34- H 35 0.02 1.05 0.006 + 76. BD ( 1)Ni 27- O 30 118. BD*( 1) O 34- H 36 0.05 1.05 0.009 + 76. BD ( 1)Ni 27- O 30 502. RY ( 1) O 34 0.06 1.48 0.011 + 76. BD ( 1)Ni 27- O 30 503. RY ( 2) O 34 0.01 1.59 0.005 + 76. BD ( 1)Ni 27- O 30 504. RY ( 3) O 34 0.03 1.79 0.009 + 76. BD ( 1)Ni 27- O 30 510. RY ( 9) O 34 0.01 1.91 0.006 + 77. BD ( 1)Ni 27- O 31 117. BD*( 1) O 34- H 35 0.03 1.06 0.007 + 77. BD ( 1)Ni 27- O 31 118. BD*( 1) O 34- H 36 0.01 1.06 0.005 + 77. BD ( 1)Ni 27- O 31 503. RY ( 2) O 34 0.04 1.60 0.010 + 77. BD ( 1)Ni 27- O 31 504. RY ( 3) O 34 0.02 1.80 0.008 + 77. BD ( 1)Ni 27- O 31 510. RY ( 9) O 34 0.01 1.92 0.006 + 77. BD ( 1)Ni 27- O 31 527. RY ( 1) H 36 0.01 1.87 0.006 + + from unit 2 to unit 1 + 40. LP ( 1) O 34 80. LV ( 1)Ni 27 0.75 0.68 0.028 + 40. LP ( 1) O 34 83. BD*( 1) C 1- H 19 0.01 1.13 0.005 + 40. LP ( 1) O 34 109. BD*( 1) C 9- O 30 0.04 1.28 0.009 + 40. LP ( 1) O 34 112. BD*( 1) C 10- O 31 0.04 1.28 0.009 + 40. LP ( 1) O 34 115. BD*( 1)Ni 27- O 30 0.28 0.72 0.018 + 40. LP ( 1) O 34 116. BD*( 1)Ni 27- O 31 0.32 0.72 0.019 + 40. LP ( 1) O 34 389. RY ( 9)Ni 27 0.01 2.65 0.007 + 41. LP ( 2) O 34 80. LV ( 1)Ni 27 17.41 0.57 0.126 + 41. LP ( 2) O 34 100. BD*( 1) C 6- H 16 0.05 1.00 0.009 + 41. LP ( 2) O 34 101. BD*( 1) C 6- H 24 0.02 1.01 0.006 + 41. LP ( 2) O 34 112. BD*( 1) C 10- O 31 0.01 1.17 0.004 + 41. LP ( 2) O 34 115. BD*( 1)Ni 27- O 30 0.07 0.61 0.008 + 41. LP ( 2) O 34 116. BD*( 1)Ni 27- O 31 0.07 0.61 0.008 + 41. LP ( 2) O 34 194. RY ( 1) C 6 0.03 1.67 0.009 + 41. LP ( 2) O 34 305. RY ( 2) H 16 0.03 1.39 0.008 + 41. LP ( 2) O 34 383. RY ( 3)Ni 27 0.25 1.42 0.024 + 41. LP ( 2) O 34 384. RY ( 4)Ni 27 0.04 1.06 0.008 + 41. LP ( 2) O 34 386. RY ( 6)Ni 27 0.02 1.07 0.006 + 41. LP ( 2) O 34 389. RY ( 9)Ni 27 0.01 2.54 0.007 + 41. LP ( 2) O 34 430. RY ( 1) O 30 0.03 1.30 0.008 + 41. LP ( 2) O 34 434. RY ( 5) O 30 0.02 1.66 0.007 + 41. LP ( 2) O 34 448. RY ( 1) O 31 0.03 1.29 0.008 + 41. LP ( 2) O 34 452. RY ( 5) O 31 0.02 1.64 0.006 + 78. BD ( 1) O 34- H 35 80. LV ( 1)Ni 27 0.69 0.89 0.031 + 78. BD ( 1) O 34- H 35 112. BD*( 1) C 10- O 31 0.01 1.48 0.006 + 78. BD ( 1) O 34- H 35 115. BD*( 1)Ni 27- O 30 0.19 0.92 0.017 + 78. BD ( 1) O 34- H 35 116. BD*( 1)Ni 27- O 31 0.14 0.93 0.014 + 78. BD ( 1) O 34- H 35 228. RY ( 5) C 8 0.02 2.28 0.007 + 78. BD ( 1) O 34- H 35 305. RY ( 2) H 16 0.02 1.70 0.006 + 78. BD ( 1) O 34- H 35 318. RY ( 1) H 18 0.03 1.41 0.009 + 78. BD ( 1) O 34- H 35 319. RY ( 2) H 18 0.01 1.60 0.006 + 78. BD ( 1) O 34- H 35 325. RY ( 1) H 19 0.01 1.50 0.005 + 78. BD ( 1) O 34- H 35 327. RY ( 3) H 19 0.01 1.59 0.006 + 78. BD ( 1) O 34- H 35 381. RY ( 1)Ni 27 0.01 2.08 0.006 + 78. BD ( 1) O 34- H 35 383. RY ( 3)Ni 27 0.05 1.73 0.011 + 78. BD ( 1) O 34- H 35 385. RY ( 5)Ni 27 0.03 1.27 0.007 + 78. BD ( 1) O 34- H 35 387. RY ( 7)Ni 27 0.01 1.62 0.006 + 78. BD ( 1) O 34- H 35 400. RY ( 1) N 28 0.02 1.91 0.007 + 78. BD ( 1) O 34- H 35 403. RY ( 4) N 28 0.03 2.41 0.010 + 78. BD ( 1) O 34- H 35 415. RY ( 1) N 29 0.01 1.91 0.007 + 78. BD ( 1) O 34- H 35 432. RY ( 3) O 30 0.02 1.74 0.007 + 78. BD ( 1) O 34- H 35 449. RY ( 2) O 31 0.14 1.73 0.019 + 78. BD ( 1) O 34- H 35 455. RY ( 8) O 31 0.01 2.24 0.006 + 79. BD ( 1) O 34- H 36 80. LV ( 1)Ni 27 0.80 0.89 0.034 + 79. BD ( 1) O 34- H 36 110. BD*( 1) C 9- O 32 0.01 1.62 0.006 + 79. BD ( 1) O 34- H 36 115. BD*( 1)Ni 27- O 30 0.14 0.92 0.014 + 79. BD ( 1) O 34- H 36 116. BD*( 1)Ni 27- O 31 0.20 0.93 0.017 + 79. BD ( 1) O 34- H 36 290. RY ( 1) H 14 0.01 1.50 0.006 + 79. BD ( 1) O 34- H 36 292. RY ( 3) H 14 0.01 1.58 0.005 + 79. BD ( 1) O 34- H 36 305. RY ( 2) H 16 0.01 1.71 0.006 + 79. BD ( 1) O 34- H 36 381. RY ( 1)Ni 27 0.01 2.08 0.007 + 79. BD ( 1) O 34- H 36 383. RY ( 3)Ni 27 0.04 1.73 0.010 + 79. BD ( 1) O 34- H 36 385. RY ( 5)Ni 27 0.04 1.27 0.008 + 79. BD ( 1) O 34- H 36 387. RY ( 7)Ni 27 0.01 1.62 0.005 + 79. BD ( 1) O 34- H 36 400. RY ( 1) N 28 0.01 1.91 0.006 + 79. BD ( 1) O 34- H 36 415. RY ( 1) N 29 0.01 1.91 0.006 + 79. BD ( 1) O 34- H 36 418. RY ( 4) N 29 0.02 2.40 0.009 + 79. BD ( 1) O 34- H 36 431. RY ( 2) O 30 0.19 1.74 0.023 + 79. BD ( 1) O 34- H 36 433. RY ( 4) O 30 0.01 2.02 0.007 + 79. BD ( 1) O 34- H 36 437. RY ( 8) O 30 0.02 2.25 0.007 + + within unit 2 + 40. LP ( 1) O 34 520. RY ( 1) H 35 0.29 2.06 0.031 + 40. LP ( 1) O 34 522. RY ( 3) H 35 0.18 2.39 0.026 + 40. LP ( 1) O 34 527. RY ( 1) H 36 0.27 2.01 0.030 + 40. LP ( 1) O 34 529. RY ( 3) H 36 0.20 2.40 0.027 + 41. LP ( 2) O 34 520. RY ( 1) H 35 0.19 1.95 0.024 + 41. LP ( 2) O 34 521. RY ( 2) H 35 0.36 1.95 0.033 + 41. LP ( 2) O 34 527. RY ( 1) H 36 0.19 1.90 0.024 + 41. LP ( 2) O 34 528. RY ( 2) H 36 0.31 1.85 0.030 + 41. LP ( 2) O 34 530. RY ( 4) H 36 0.15 1.61 0.019 + 78. BD ( 1) O 34- H 35 529. RY ( 3) H 36 0.19 2.60 0.028 + 79. BD ( 1) O 34- H 36 522. RY ( 3) H 35 0.18 2.60 0.027 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H16N2O4Ni) + ------ Lewis -------------------------------------- + 1. CR ( 1) C 1 0.99997 -10.42831 + 2. CR ( 1) C 2 0.99998 -10.40302 + 3. CR ( 1) C 3 0.99997 -10.40208 + 4. CR ( 1) C 4 0.99997 -10.42845 + 5. CR ( 1) C 5 0.99997 -10.42852 + 6. CR ( 1) C 6 0.99997 -10.40675 + 7. CR ( 1) C 7 0.99997 -10.42803 + 8. CR ( 1) C 8 0.99998 -10.40353 + 9. CR ( 1) C 9 0.99998 -10.46309 + 10. CR ( 1) C 10 0.99998 -10.46276 + 11. CR ( 1)Ni 27 1.00000 -265.30780 511(r) + 12. CR ( 2)Ni 27 0.99999 -60.51265 511(r),512(r) + 13. CR ( 3)Ni 27 0.99999 -14.97859 511(r) + 14. CR ( 4)Ni 27 0.99999 -29.49376 503(r) + 15. CR ( 5)Ni 27 0.99996 -4.72973 390(g),503(r) + 16. CR ( 6)Ni 27 0.99999 -29.49212 502(r) + 17. CR ( 7)Ni 27 0.99996 -4.73141 + 18. CR ( 8)Ni 27 0.99999 -29.49266 511(r) + 19. CR ( 9)Ni 27 0.99996 -4.73357 393(g),392(g),511(r) + 20. CR ( 1) N 28 0.99998 -14.58496 413(g) + 21. CR ( 1) N 29 0.99998 -14.58424 428(g) + 22. CR ( 1) O 30 0.99998 -19.32815 + 23. CR ( 1) O 31 0.99998 -19.32802 456(g) + 24. CR ( 1) O 32 0.99998 -19.29670 468(g) + 25. CR ( 1) O 33 0.99998 -19.29637 486(g) + 27. LP ( 1)Ni 27 0.99548 -0.46350 503(r),84(r),401(r),449(v) + 432(v),103(r),502(r),117(r) + 118(r) + 28. LP ( 2)Ni 27 0.99532 -0.45358 450(v),416(r),94(r),112(v) + 432(v),109(v),107(r),254(r) + 224(r),93(r),239(r),503(r) + 118(r),506(r),505(r) + 29. LP ( 3)Ni 27 0.99385 -0.45342 100(r),502(r),450(v),101(r) + 194(r),382(g),104(r),432(v) + 98(r),503(r),117(r),118(r) + 512(r),504(r),527(r),522(r) + 30. LP ( 1) N 28 0.90441 -0.42145 116(r),82(v),107(v),103(v) + 99(v),80(r),105(v),84(g) + 83(v),210(v),226(v),101(r) + 382(r),121(v),81(v),104(g) + 381(r),400(g),102(v),106(v) + 120(v),110(r),108(g),111(r) + 126(v),88(r),214(v),224(v) + 119(v),194(r),234(v),383(r) + 220(v),229(v),430(r),115(r) + 450(r),118(r),515(r),503(r) + 31. LP ( 1) N 29 0.90621 -0.42007 115(r),93(v),87(v),80(r) + 96(v),95(v),85(v),94(g) + 92(v),180(v),136(v),101(r) + 166(v),381(r),98(g),89(v) + 415(g),97(v),382(r),114(r) + 165(v),88(g),113(r),171(v) + 86(v),184(v),108(r),134(v) + 194(r),383(r),164(v),190(v) + 144(v),139(v),448(r),432(r) + 117(r),515(r),118(r),505(r) + 32. LP ( 1) O 30 0.97712 -0.59763 105(v),80(v),239(v),240(v) + 115(g),110(v),243(v),116(v) + 111(v),107(r),108(r),437(g) + 246(v),118(r),117(r) + 33. LP ( 2) O 30 0.85382 -0.36320 111(v),109(g),241(v),110(v) + 115(g),118(r),100(r),249(v) + 242(v),436(g),247(v),243(v) + 240(v),432(g),445(g),401(r) + 439(g),251(v),252(v),433(g) + 102(r),383(v),107(r),117(r) + 527(r),530(r),504(r),502(r) + 503(r) + 34. LP ( 1) O 31 0.97645 -0.59162 85(v),80(v),254(v),255(v) + 116(g),113(v),258(v),114(v) + 115(v),87(r),88(r),455(g) + 261(v),453(g),117(r),118(r) + 35. LP ( 2) O 31 0.85034 -0.36676 114(v),112(g),113(v),256(v) + 116(g),264(v),257(v),117(r) + 255(v),450(g),456(g),258(v) + 100(r),451(g),115(v),416(r) + 254(v),87(r),460(g),463(g) + 267(v),449(g),304(r),464(g) + 382(v),383(v),454(g),97(r) + 118(r),520(r),503(r) + 36. LP ( 1) O 32 0.98770 -0.61969 239(v),240(v),109(v),105(v) + 107(r),469(g),242(v),110(g) + 37. LP ( 2) O 32 0.93129 -0.32409 109(v),105(v),242(v),240(v) + 108(r),239(v),243(v),111(g) + 248(v),432(r),471(g),482(g) + 483(g),480(g),115(r),244(v) + 245(v),479(g),474(g) + 38. LP ( 1) O 33 0.98782 -0.61970 254(v),255(v),85(v),112(v) + 87(r),487(g),257(v),262(v) + 39. LP ( 2) O 33 0.93131 -0.32377 112(v),85(v),257(v),255(v) + 88(r),254(v),114(g),258(v) + 499(g),450(r),489(g),262(v) + 495(g),256(v),116(r),260(v) + 497(g),500(g) + 42. BD ( 1) C 1- C 3 0.99014 -0.67987 93(v),108(v),164(v),89(g) + 90(g),83(g),209(r),91(g) + 339(v),82(g),284(v),84(g) + 400(v),325(v),404(v),94(v) + 269(v),166(v),167(v),224(r) + 406(v),405(v),225(r),210(r) + 402(v),340(v),401(v),213(r) + 226(r),165(v) + 43. BD ( 1) C 1- H 11 0.99054 -0.61250 89(v),105(r),116(r),150(v) + 403(v),81(g),400(v),91(v) + 164(r),103(r),90(v),326(v) + 80(r),83(g),401(v),325(v) + 44. BD ( 1) C 1- H 19 0.98914 -0.61457 91(v),104(v),81(g),400(v) + 90(v),106(r),105(r),150(v) + 404(v),151(v),269(v),92(r) + 149(v),80(r),82(g),270(v) + 153(v),210(r),224(r),89(v) + 408(v) + 45. BD ( 1) C 1- N 28 0.99101 -0.77794 225(v),90(v),105(v),209(v) + 102(v),108(g),149(v),104(g) + 116(r),211(v),80(r),224(v) + 106(v),151(v),115(r),81(g) + 239(r),103(v),99(v),326(v) + 109(r),417(r) + 46. BD ( 1) C 2- C 10 0.99026 -0.64344 448(v),484(v),94(v),415(v) + 80(r),85(g),459(v),86(g) + 165(r),332(v),255(g),179(r) + 115(r),89(r),487(v),87(g) + 113(g),419(v),97(r),276(v) + 88(g),422(v),500(v),498(v) + 180(r) + 47. BD ( 1) C 2- H 12 0.98590 -0.60367 114(v),98(v),113(v),89(r) + 259(v),85(g),112(v),332(v) + 415(v),80(r),255(v),165(r) + 421(v),116(r),87(g),180(r) + 333(v),422(v),418(v),260(v) + 48. BD ( 1) C 2- H 20 0.99156 -0.60156 112(v),114(v),95(r),254(v) + 94(v),80(r),113(v),415(v) + 276(v),116(r),115(r),255(v) + 86(g),259(v),85(g),93(r) + 421(v),417(v),258(v) + 49. BD ( 1) C 2- N 29 0.98978 -0.76836 89(v),165(v),113(v),114(v) + 179(v),94(g),95(v),98(g) + 115(r),96(v),97(v),254(v) + 180(v),80(r),182(v),92(v) + 181(v),149(r),194(r),170(v) + 185(v),259(v),333(v),402(r) + 258(v),116(r),167(v) + 50. BD ( 1) C 3- C 4 0.99019 -0.68023 82(v),88(v),119(v),81(g) + 90(g),92(g),91(g),179(r) + 339(v),93(g),284(v),415(v) + 84(v),94(g),419(v),121(v) + 290(v),346(v),134(r),420(v) + 122(v),417(v),421(v),180(r) + 135(r),183(r),340(v),136(r) + 51. BD ( 1) C 3- H 13 0.98435 -0.60367 94(v),84(v),89(g),81(g) + 340(v),91(g),83(v),92(v) + 341(v),93(v),168(v),82(v) + 123(v),342(v),90(g) + 52. BD ( 1) C 3- H 21 0.98726 -0.61229 92(v),83(v),283(v),94(v) + 84(v),102(r),97(r),119(v) + 164(v),96(r),103(r),90(g) + 81(g),89(g),122(v),82(v) + 104(r),93(v),98(r),167(v) + 168(v),123(v) + 53. BD ( 1) C 4- H 14 0.98917 -0.61492 91(v),98(v),415(v),89(g) + 86(r),90(v),150(v),419(v) + 151(v),346(v),83(r),85(r) + 149(v),80(r),93(g),347(v) + 134(r),153(v),180(r),81(v) + 423(v),82(r) + 54. BD ( 1) C 4- H 22 0.99062 -0.61299 81(v),85(r),150(v),418(v) + 115(r),89(g),415(v),91(v) + 80(r),119(r),96(r),90(v) + 92(g),291(v),290(v),416(v) + 292(v) + 55. BD ( 1) C 4- N 29 0.99095 -0.77660 135(v),90(v),85(v),179(v) + 97(v),88(g),149(v),98(g) + 181(v),115(r),134(v),80(r) + 86(v),116(r),151(v),89(g) + 96(v),254(r),95(v),87(v) + 112(r),291(v),402(r) + 56. BD ( 1) C 5- C 6 0.99005 -0.67628 102(v),209(v),88(v),99(g) + 94(v),304(v),416(v),415(v) + 417(v),101(g),97(g),211(v) + 353(v),96(g),297(v),306(v) + 80(r),98(g),361(v),104(v) + 420(v),360(v),100(g),212(v) + 116(r),210(v) + 57. BD ( 1) C 5- H 15 0.99029 -0.62255 100(v),92(r),88(v),91(r) + 196(v),194(v),97(g),416(v) + 115(r),195(v),355(v),418(v) + 353(v),95(g),80(r),90(r) + 87(r),99(v),259(r) + 58. BD ( 1) C 5- H 23 0.98960 -0.61259 99(v),94(v),86(r),195(v) + 95(g),419(v),298(v),100(v) + 101(v),96(g),114(r),115(r) + 80(r),300(v),92(r),421(v) + 196(v),299(v) + 59. BD ( 1) C 5- N 29 0.98967 -0.76881 134(v),101(v),86(v),92(v) + 194(v),164(v),88(g),165(v) + 80(r),94(g),136(v),115(r) + 197(v),166(v),167(v),116(r) + 95(g),135(v),181(g),89(v) + 60. BD ( 1) C 6- C 7 0.99000 -0.67603 97(v),179(v),108(v),84(v) + 95(g),402(v),400(v),101(g) + 102(g),181(v),311(v),401(v) + 361(v),304(v),103(g),367(v) + 80(r),306(v),104(g),405(v) + 305(v),98(v),100(g),115(r) + 180(v),182(v) + 61. BD ( 1) C 6- H 16 0.97738 -0.60695 80(r),96(v),103(v),98(v) + 104(v),360(v),182(v),212(v) + 383(r),101(g),209(v),179(v) + 97(v),102(v),99(g),95(g) + 116(r),198(g),118(r),117(r) + 62. BD ( 1) C 6- H 24 0.98551 -0.60747 104(v),98(v),307(v),100(g) + 99(g),95(g),97(v),102(v) + 306(v),185(v),115(r),211(v) + 181(v),116(r),215(v),103(v) + 96(v) + 63. BD ( 1) C 7- H 17 0.98937 -0.61187 95(v),84(v),106(r),195(v) + 99(g),111(r),404(v),368(v) + 100(v),101(v),103(g),116(r) + 80(r),370(v),83(r),369(v) + 64. BD ( 1) C 7- H 25 0.99032 -0.62251 100(v),83(r),108(v),91(r) + 196(v),194(v),102(g),116(r) + 313(v),195(v),403(v),401(v) + 311(v),99(g),80(r),90(r) + 314(v),244(r),107(r),95(v) + 65. BD ( 1) C 7- N 28 0.98953 -0.76803 224(v),101(v),106(v),83(v) + 194(v),119(v),108(g),120(v) + 84(g),80(r),116(r),226(v) + 197(v),121(v),225(v),122(v) + 115(r),99(g),211(g),81(v) + 66. BD ( 1) C 8- C 9 0.99017 -0.64394 430(v),466(v),84(v),400(v) + 80(r),105(g),120(r),106(g) + 441(v),209(r),240(g),374(v) + 116(r),481(v),102(r),81(r) + 110(g),469(v),107(g),210(r) + 318(v),404(v),407(v),108(g) + 470(v) + 67. BD ( 1) C 8- H 18 0.98619 -0.60397 111(v),104(v),110(v),81(r) + 244(v),105(g),374(v),400(v) + 80(r),109(v),120(r),115(r) + 210(r),240(v),107(g),406(v) + 407(v),375(v),245(v) + 68. BD ( 1) C 8- H 26 0.99174 -0.60167 109(v),111(v),99(r),239(v) + 116(r),80(r),400(v),115(r) + 240(v),110(v),84(v),318(v) + 106(g),105(g),82(r),244(v) + 402(v),81(r),406(v),243(v) + 319(v) + 69. BD ( 1) C 8- N 28 0.98968 -0.76870 81(v),120(v),110(v),111(v) + 209(v),84(g),116(r),99(v) + 104(g),103(v),102(v),239(v) + 210(v),80(r),211(v),212(v) + 83(v),149(r),194(r),125(v) + 244(v),215(v),375(v),417(r) + 240(v),243(v),115(r),122(v) + 70. BD ( 1) C 9- O 30 0.99592 -0.97919 80(v),116(v),107(v),110(g) + 224(v),225(v),466(v),228(v) + 468(v),109(g),239(g),240(g) + 106(v),118(r) + 71. BD ( 1) C 9- O 32 0.99745 -1.00162 115(v),109(g),224(v),227(v) + 430(v),108(v),80(r),239(g) + 106(v),116(r),240(g),105(g) + 72. BD ( 2) C 9- O 32 0.99294 -0.46773 106(v),108(v),431(v),111(g) + 109(g),432(v),102(r),107(v) + 115(v),440(v),227(v) + 73. BD ( 1) C 10- O 31 0.99539 -0.96672 80(v),87(v),115(v),113(g) + 134(v),135(v),484(v),112(g) + 138(v),254(g),486(v),255(g) + 86(v),117(r),520(r) + 74. BD ( 1) C 10- O 33 0.99754 -0.99501 116(v),134(v),112(g),137(v) + 448(v),80(r),88(v),254(g) + 86(v),115(r),255(g) + 75. BD ( 2) C 10- O 33 0.99227 -0.47236 112(g),86(v),449(v),88(v) + 114(g),116(v),87(v),137(v) + 76. BD ( 1)Ni 27- O 30 0.97114 -0.50890 110(v),105(v),239(v),109(g) + 242(v),107(r),111(v),243(v) + 240(v),80(g),116(g),115(g) + 400(r),433(g),100(r),84(r) + 470(r),472(r),415(r),225(r) + 502(r),441(g),118(r),401(r) + 234(r),504(r),117(r),510(r) + 503(r),520(r),530(r),532(r) + 505(r),528(r) + 77. BD ( 1)Ni 27- O 31 0.97219 -0.51944 113(v),85(v),254(v),114(v) + 257(v),87(r),255(v),112(g) + 258(v),80(g),116(g),115(g) + 415(r),488(r),451(g),400(r) + 94(r),490(r),135(r),100(r) + 503(r),117(r),504(r),118(r) + 510(r),527(r),523(r),505(r) + 508(r) + ------ non-Lewis ---------------------------------- + 80. LV ( 1)Ni 27 0.06677 0.02830 + 81. BD*( 1) C 1- C 3 0.00890 0.45430 + 82. BD*( 1) C 1- H 11 0.01197 0.45723 + 83. BD*( 1) C 1- H 19 0.00760 0.47300 + 84. BD*( 1) C 1- N 28 0.01432 0.40197 + 85. BD*( 1) C 2- C 10 0.05127 0.42248 + 86. BD*( 1) C 2- H 12 0.00556 0.48904 + 87. BD*( 1) C 2- H 20 0.01107 0.49333 + 88. BD*( 1) C 2- N 29 0.00979 0.41664 + 89. BD*( 1) C 3- C 4 0.00899 0.45472 + 90. BD*( 1) C 3- H 13 0.00439 0.46745 + 91. BD*( 1) C 3- H 21 0.00948 0.47765 + 92. BD*( 1) C 4- H 14 0.00758 0.47222 + 93. BD*( 1) C 4- H 22 0.01212 0.45831 + 94. BD*( 1) C 4- N 29 0.01414 0.40101 + 95. BD*( 1) C 5- C 6 0.00862 0.43970 + 96. BD*( 1) C 5- H 15 0.01041 0.46279 + 97. BD*( 1) C 5- H 23 0.00579 0.47989 + 98. BD*( 1) C 5- N 29 0.01347 0.38683 + 99. BD*( 1) C 6- C 7 0.00853 0.43993 + 100. BD*( 1) C 6- H 16 0.01047 0.45728 + 101. BD*( 1) C 6- H 24 0.00641 0.46994 + 102. BD*( 1) C 7- H 17 0.00582 0.48240 + 103. BD*( 1) C 7- H 25 0.01035 0.46339 + 104. BD*( 1) C 7- N 28 0.01367 0.38533 + 105. BD*( 1) C 8- C 9 0.05100 0.42198 + 106. BD*( 1) C 8- H 18 0.00572 0.48828 + 107. BD*( 1) C 8- H 26 0.01155 0.49182 + 108. BD*( 1) C 8- N 28 0.00968 0.41559 + 109. BD*( 1) C 9- O 30 0.04409 0.63132 + 110. BD*( 1) C 9- O 32 0.02081 0.76183 + 111. BD*( 2) C 9- O 32 0.13682 0.12677 + 112. BD*( 1) C 10- O 31 0.04897 0.62276 + 113. BD*( 1) C 10- O 33 0.02260 0.75596 + 114. BD*( 2) C 10- O 33 0.13353 0.13552 + 115. BD*( 1)Ni 27- O 30 0.06541 0.06216 + 116. BD*( 1)Ni 27- O 31 0.07018 0.06536 + 119. RY ( 1) C 1 0.00279 1.13070 + 120. RY ( 2) C 1 0.00198 1.25410 + 121. RY ( 3) C 1 0.00120 1.24291 + 122. RY ( 4) C 1 0.00068 1.12853 + 123. RY ( 5) C 1 0.00045 1.06968 + 124. RY ( 6) C 1 0.00020 1.30198 + 125. RY ( 7) C 1 0.00016 1.95045 + 126. RY ( 8) C 1 0.00011 1.69765 + 127. RY ( 9) C 1 0.00005 1.34667 + 128. RY (10) C 1 0.00005 1.25864 + 129. RY (11) C 1 0.00004 1.11081 + 130. RY (12) C 1 0.00002 1.34164 + 131. RY (13) C 1 0.00001 2.13673 + 132. RY (14) C 1 0.00001 1.93918 + 133. RY (15) C 1 0.00000 2.03850 + 134. RY ( 1) C 2 0.00325 0.98445 + 135. RY ( 2) C 2 0.00186 1.19184 + 136. RY ( 3) C 2 0.00140 1.22692 + 137. RY ( 4) C 2 0.00081 1.18725 + 138. RY ( 5) C 2 0.00046 1.44608 + 139. RY ( 6) C 2 0.00036 1.30483 + 140. RY ( 7) C 2 0.00018 0.95600 + 141. RY ( 8) C 2 0.00013 1.77113 + 142. RY ( 9) C 2 0.00008 1.94944 + 143. RY (10) C 2 0.00007 1.46279 + 144. RY (11) C 2 0.00005 1.56278 + 145. RY (12) C 2 0.00002 1.47359 + 146. RY (13) C 2 0.00002 1.06765 + 147. RY (14) C 2 0.00001 1.94000 + 148. RY (15) C 2 0.00000 2.17339 + 149. RY ( 1) C 3 0.00186 1.20790 + 150. RY ( 2) C 3 0.00074 1.39471 + 151. RY ( 3) C 3 0.00057 0.61351 + 152. RY ( 4) C 3 0.00039 1.24495 + 153. RY ( 5) C 3 0.00031 1.11964 + 154. RY ( 6) C 3 0.00015 1.25221 + 155. RY ( 7) C 3 0.00007 2.38295 + 156. RY ( 8) C 3 0.00006 1.16451 + 157. RY ( 9) C 3 0.00004 1.07478 + 158. RY (10) C 3 0.00002 1.11645 + 159. RY (11) C 3 0.00002 1.60991 + 160. RY (12) C 3 0.00001 1.17811 + 161. RY (13) C 3 0.00001 2.01287 + 162. RY (14) C 3 0.00000 2.28669 + 163. RY (15) C 3 0.00000 1.90408 + 164. RY ( 1) C 4 0.00274 1.12973 + 165. RY ( 2) C 4 0.00194 1.26064 + 166. RY ( 3) C 4 0.00120 1.25012 + 167. RY ( 4) C 4 0.00071 1.12909 + 168. RY ( 5) C 4 0.00045 1.05118 + 169. RY ( 6) C 4 0.00020 1.30204 + 170. RY ( 7) C 4 0.00016 1.96907 + 171. RY ( 8) C 4 0.00012 1.68063 + 172. RY ( 9) C 4 0.00006 1.27710 + 173. RY (10) C 4 0.00005 1.28260 + 174. RY (11) C 4 0.00003 1.08946 + 175. RY (12) C 4 0.00003 1.32185 + 176. RY (13) C 4 0.00001 2.15726 + 177. RY (14) C 4 0.00001 1.96689 + 178. RY (15) C 4 0.00000 2.06923 + 179. RY ( 1) C 5 0.00294 1.18828 + 180. RY ( 2) C 5 0.00152 1.19516 + 181. RY ( 3) C 5 0.00106 1.03807 + 182. RY ( 4) C 5 0.00067 1.14077 + 183. RY ( 5) C 5 0.00038 0.84864 + 184. RY ( 6) C 5 0.00022 1.62091 + 185. RY ( 7) C 5 0.00020 2.08928 + 186. RY ( 8) C 5 0.00015 1.58715 + 187. RY ( 9) C 5 0.00007 1.71448 + 188. RY (10) C 5 0.00005 1.66355 + 189. RY (11) C 5 0.00003 2.04775 + 190. RY (12) C 5 0.00002 1.12498 + 191. RY (13) C 5 0.00001 1.07692 + 192. RY (14) C 5 0.00001 1.88352 + 193. RY (15) C 5 0.00000 2.10446 + 194. RY ( 1) C 6 0.00302 1.12622 + 195. RY ( 2) C 6 0.00088 1.33499 + 196. RY ( 3) C 6 0.00081 0.79710 + 197. RY ( 4) C 6 0.00058 1.01497 + 198. RY ( 5) C 6 0.00033 1.09001 + 199. RY ( 6) C 6 0.00023 1.43453 + 200. RY ( 7) C 6 0.00008 1.25947 + 201. RY ( 8) C 6 0.00007 1.12757 + 202. RY ( 9) C 6 0.00006 2.23072 + 203. RY (10) C 6 0.00004 1.32796 + 204. RY (11) C 6 0.00002 1.32514 + 205. RY (12) C 6 0.00002 1.48419 + 206. RY (13) C 6 0.00001 1.85783 + 207. RY (14) C 6 0.00001 2.16908 + 208. RY (15) C 6 0.00000 1.99711 + 209. RY ( 1) C 7 0.00294 1.18972 + 210. RY ( 2) C 7 0.00157 1.18807 + 211. RY ( 3) C 7 0.00111 1.03860 + 212. RY ( 4) C 7 0.00070 1.15177 + 213. RY ( 5) C 7 0.00041 0.86105 + 214. RY ( 6) C 7 0.00022 1.57400 + 215. RY ( 7) C 7 0.00021 2.10502 + 216. RY ( 8) C 7 0.00015 1.60243 + 217. RY ( 9) C 7 0.00007 1.68983 + 218. RY (10) C 7 0.00005 1.67123 + 219. RY (11) C 7 0.00003 1.86743 + 220. RY (12) C 7 0.00002 1.32605 + 221. RY (13) C 7 0.00002 1.04270 + 222. RY (14) C 7 0.00001 1.95912 + 223. RY (15) C 7 0.00000 2.11686 + 224. RY ( 1) C 8 0.00322 0.98152 + 225. RY ( 2) C 8 0.00191 1.19077 + 226. RY ( 3) C 8 0.00141 1.25302 + 227. RY ( 4) C 8 0.00082 1.17342 + 228. RY ( 5) C 8 0.00048 1.42180 + 229. RY ( 6) C 8 0.00036 1.26596 + 230. RY ( 7) C 8 0.00019 0.99333 + 231. RY ( 8) C 8 0.00014 1.68876 + 232. RY ( 9) C 8 0.00008 2.07253 + 233. RY (10) C 8 0.00006 1.34041 + 234. RY (11) C 8 0.00005 1.62224 + 235. RY (12) C 8 0.00003 1.51875 + 236. RY (13) C 8 0.00002 1.01797 + 237. RY (14) C 8 0.00001 1.95746 + 238. RY (15) C 8 0.00000 2.20058 + 239. RY ( 1) C 9 0.01168 0.91267 + 240. RY ( 2) C 9 0.00647 1.11142 + 241. RY ( 3) C 9 0.00316 2.23693 + 242. RY ( 4) C 9 0.00221 2.09838 + 243. RY ( 5) C 9 0.00134 2.28760 + 244. RY ( 6) C 9 0.00097 1.08029 + 245. RY ( 7) C 9 0.00028 1.07932 + 246. RY ( 8) C 9 0.00012 0.94980 + 247. RY ( 9) C 9 0.00010 1.04086 + 248. RY (10) C 9 0.00008 1.03621 + 249. RY (11) C 9 0.00004 1.35855 + 250. RY (12) C 9 0.00003 1.21035 + 251. RY (13) C 9 0.00001 1.57606 + 252. RY (14) C 9 0.00001 0.89266 + 253. RY (15) C 9 0.00000 2.15446 + 254. RY ( 1) C 10 0.01144 0.91037 + 255. RY ( 2) C 10 0.00641 1.11991 + 256. RY ( 3) C 10 0.00323 2.22827 + 257. RY ( 4) C 10 0.00217 2.09784 + 258. RY ( 5) C 10 0.00134 2.27249 + 259. RY ( 6) C 10 0.00100 1.06879 + 260. RY ( 7) C 10 0.00026 1.08120 + 261. RY ( 8) C 10 0.00011 1.03218 + 262. RY ( 9) C 10 0.00009 0.96905 + 263. RY (10) C 10 0.00007 1.04837 + 264. RY (11) C 10 0.00004 1.45457 + 265. RY (12) C 10 0.00002 1.16051 + 266. RY (13) C 10 0.00001 1.51645 + 267. RY (14) C 10 0.00001 0.88353 + 268. RY (15) C 10 0.00000 2.15142 + 269. RY ( 1) H 11 0.00058 0.51726 + 270. RY ( 2) H 11 0.00051 0.67695 + 271. RY ( 3) H 11 0.00030 0.56877 + 272. RY ( 4) H 11 0.00013 0.67768 + 273. RY ( 5) H 11 0.00001 2.32048 + 274. RY ( 6) H 11 0.00001 2.06607 + 275. RY ( 7) H 11 0.00000 2.21227 + 276. RY ( 1) H 12 0.00054 0.51678 + 277. RY ( 2) H 12 0.00038 0.78271 + 278. RY ( 3) H 12 0.00023 0.57985 + 279. RY ( 4) H 12 0.00010 0.69980 + 280. RY ( 5) H 12 0.00002 1.99092 + 281. RY ( 6) H 12 0.00001 2.25015 + 282. RY ( 7) H 12 0.00000 2.37857 + 283. RY ( 1) H 13 0.00073 0.41189 + 284. RY ( 2) H 13 0.00067 0.44934 + 285. RY ( 3) H 13 0.00021 0.49582 + 286. RY ( 4) H 13 0.00009 0.77599 + 287. RY ( 5) H 13 0.00001 2.04671 + 288. RY ( 6) H 13 0.00001 2.50884 + 289. RY ( 7) H 13 0.00000 2.11804 + 290. RY ( 1) H 14 0.00077 0.63633 + 291. RY ( 2) H 14 0.00057 0.53163 + 292. RY ( 3) H 14 0.00035 0.72101 + 293. RY ( 4) H 14 0.00014 0.61494 + 294. RY ( 5) H 14 0.00002 2.28014 + 295. RY ( 6) H 14 0.00001 2.20391 + 296. RY ( 7) H 14 0.00000 2.19689 + 297. RY ( 1) H 15 0.00071 0.59543 + 298. RY ( 2) H 15 0.00056 0.74767 + 299. RY ( 3) H 15 0.00035 0.63955 + 300. RY ( 4) H 15 0.00015 0.63346 + 301. RY ( 5) H 15 0.00002 2.12556 + 302. RY ( 6) H 15 0.00001 2.48010 + 303. RY ( 7) H 15 0.00000 2.08653 + 304. RY ( 1) H 16 0.00160 0.63675 + 305. RY ( 2) H 16 0.00139 0.84331 + 306. RY ( 3) H 16 0.00104 0.44921 + 307. RY ( 4) H 16 0.00046 0.90316 + 308. RY ( 5) H 16 0.00004 2.21787 + 309. RY ( 6) H 16 0.00003 2.18045 + 310. RY ( 7) H 16 0.00001 2.47031 + 311. RY ( 1) H 17 0.00092 0.54816 + 312. RY ( 2) H 17 0.00058 0.59589 + 313. RY ( 3) H 17 0.00043 0.64989 + 314. RY ( 4) H 17 0.00022 0.83119 + 315. RY ( 5) H 17 0.00001 2.14913 + 316. RY ( 6) H 17 0.00001 2.47484 + 317. RY ( 7) H 17 0.00000 2.18359 + 318. RY ( 1) H 18 0.00060 0.54790 + 319. RY ( 2) H 18 0.00040 0.73755 + 320. RY ( 3) H 18 0.00023 0.56882 + 321. RY ( 4) H 18 0.00011 0.68919 + 322. RY ( 5) H 18 0.00002 2.06324 + 323. RY ( 6) H 18 0.00001 2.23574 + 324. RY ( 7) H 18 0.00000 2.38997 + 325. RY ( 1) H 19 0.00075 0.64225 + 326. RY ( 2) H 19 0.00054 0.52478 + 327. RY ( 3) H 19 0.00035 0.72655 + 328. RY ( 4) H 19 0.00014 0.61810 + 329. RY ( 5) H 19 0.00002 2.26372 + 330. RY ( 6) H 19 0.00001 2.21400 + 331. RY ( 7) H 19 0.00000 2.19766 + 332. RY ( 1) H 20 0.00060 0.54380 + 333. RY ( 2) H 20 0.00042 0.63243 + 334. RY ( 3) H 20 0.00034 0.70909 + 335. RY ( 4) H 20 0.00011 0.73723 + 336. RY ( 5) H 20 0.00001 2.03941 + 337. RY ( 6) H 20 0.00001 2.21095 + 338. RY ( 7) H 20 0.00000 2.20232 + 339. RY ( 1) H 21 0.00079 0.57399 + 340. RY ( 2) H 21 0.00064 0.55909 + 341. RY ( 3) H 21 0.00045 0.93839 + 342. RY ( 4) H 21 0.00017 0.53496 + 343. RY ( 5) H 21 0.00002 2.15939 + 344. RY ( 6) H 21 0.00001 2.59313 + 345. RY ( 7) H 21 0.00001 2.16601 + 346. RY ( 1) H 22 0.00058 0.51410 + 347. RY ( 2) H 22 0.00051 0.67835 + 348. RY ( 3) H 22 0.00030 0.56778 + 349. RY ( 4) H 22 0.00013 0.67492 + 350. RY ( 5) H 22 0.00001 2.31122 + 351. RY ( 6) H 22 0.00001 2.06387 + 352. RY ( 7) H 22 0.00000 2.21728 + 353. RY ( 1) H 23 0.00085 0.55744 + 354. RY ( 2) H 23 0.00054 0.61294 + 355. RY ( 3) H 23 0.00041 0.62674 + 356. RY ( 4) H 23 0.00020 0.78276 + 357. RY ( 5) H 23 0.00001 2.15542 + 358. RY ( 6) H 23 0.00001 2.45897 + 359. RY ( 7) H 23 0.00000 2.17219 + 360. RY ( 1) H 24 0.00072 0.42335 + 361. RY ( 2) H 24 0.00072 0.46162 + 362. RY ( 3) H 24 0.00019 0.48455 + 363. RY ( 4) H 24 0.00009 0.82050 + 364. RY ( 5) H 24 0.00001 2.24156 + 365. RY ( 6) H 24 0.00001 2.32416 + 366. RY ( 7) H 24 0.00000 2.13057 + 367. RY ( 1) H 25 0.00071 0.59027 + 368. RY ( 2) H 25 0.00055 0.75829 + 369. RY ( 3) H 25 0.00035 0.64095 + 370. RY ( 4) H 25 0.00015 0.63079 + 371. RY ( 5) H 25 0.00002 2.13241 + 372. RY ( 6) H 25 0.00001 2.47420 + 373. RY ( 7) H 25 0.00000 2.09291 + 374. RY ( 1) H 26 0.00061 0.54643 + 375. RY ( 2) H 26 0.00042 0.64742 + 376. RY ( 3) H 26 0.00034 0.69736 + 377. RY ( 4) H 26 0.00011 0.72605 + 378. RY ( 5) H 26 0.00001 2.05491 + 379. RY ( 6) H 26 0.00001 2.19469 + 380. RY ( 7) H 26 0.00000 2.21622 + 381. RY ( 1)Ni 27 0.00325 1.21651 + 382. RY ( 2)Ni 27 0.00180 0.99126 + 383. RY ( 3)Ni 27 0.00141 0.87235 + 384. RY ( 4)Ni 27 0.00062 0.51758 + 385. RY ( 5)Ni 27 0.00032 0.40765 + 386. RY ( 6)Ni 27 0.00015 0.52332 + 387. RY ( 7)Ni 27 0.00009 0.75760 + 388. RY ( 8)Ni 27 0.00005 2.21555 + 389. RY ( 9)Ni 27 0.00005 1.99762 + 390. RY (10)Ni 27 0.00004 4.77884 + 391. RY (11)Ni 27 0.00003 2.85967 + 392. RY (12)Ni 27 0.00003 5.29683 + 393. RY (13)Ni 27 0.00003 5.45474 + 394. RY (14)Ni 27 0.00001 1.91076 + 395. RY (15)Ni 27 0.00001 1.83157 + 396. RY (16)Ni 27 0.00000 5.54769 + 397. RY (17)Ni 27 0.00000 5.62337 + 398. RY (18)Ni 27 0.00000 5.62269 + 399. RY (19)Ni 27 0.00000 5.59620 + 400. RY ( 1) N 28 0.00296 1.04858 + 401. RY ( 2) N 28 0.00166 0.98945 + 402. RY ( 3) N 28 0.00128 1.18442 + 403. RY ( 4) N 28 0.00049 1.54392 + 404. RY ( 5) N 28 0.00046 1.82628 + 405. RY ( 6) N 28 0.00034 1.62290 + 406. RY ( 7) N 28 0.00029 1.94509 + 407. RY ( 8) N 28 0.00019 2.21769 + 408. RY ( 9) N 28 0.00014 2.11409 + 409. RY (10) N 28 0.00012 2.59591 + 410. RY (11) N 28 0.00010 2.34264 + 411. RY (12) N 28 0.00007 1.94737 + 412. RY (13) N 28 0.00004 1.90879 + 413. RY (14) N 28 0.00004 1.87043 + 414. RY (15) N 28 0.00001 2.59735 + 415. RY ( 1) N 29 0.00309 1.04433 + 416. RY ( 2) N 29 0.00165 0.99203 + 417. RY ( 3) N 29 0.00127 1.18374 + 418. RY ( 4) N 29 0.00049 1.53650 + 419. RY ( 5) N 29 0.00046 1.81987 + 420. RY ( 6) N 29 0.00034 1.61958 + 421. RY ( 7) N 29 0.00030 1.96704 + 422. RY ( 8) N 29 0.00018 2.18580 + 423. RY ( 9) N 29 0.00014 2.23410 + 424. RY (10) N 29 0.00011 2.50340 + 425. RY (11) N 29 0.00009 2.33594 + 426. RY (12) N 29 0.00007 1.89882 + 427. RY (13) N 29 0.00004 1.91315 + 428. RY (14) N 29 0.00004 1.87630 + 429. RY (15) N 29 0.00001 2.58968 + 430. RY ( 1) O 30 0.00307 0.75497 + 431. RY ( 2) O 30 0.00155 0.88255 + 432. RY ( 3) O 30 0.00096 0.87389 + 433. RY ( 4) O 30 0.00048 1.16176 + 434. RY ( 5) O 30 0.00032 1.11457 + 435. RY ( 6) O 30 0.00015 1.25187 + 436. RY ( 7) O 30 0.00011 0.97273 + 437. RY ( 8) O 30 0.00010 1.38747 + 438. RY ( 9) O 30 0.00006 1.33619 + 439. RY (10) O 30 0.00006 1.43584 + 440. RY (11) O 30 0.00004 1.01907 + 441. RY (12) O 30 0.00002 1.24107 + 442. RY (13) O 30 0.00001 1.71934 + 443. RY (14) O 30 0.00001 2.72848 + 444. RY (15) O 30 0.00000 3.00312 + 445. RY (16) O 30 0.00000 2.79907 + 446. RY (17) O 30 0.00000 3.02734 + 447. RY (18) O 30 0.00000 2.98092 + 448. RY ( 1) O 31 0.00314 0.74978 + 449. RY ( 2) O 31 0.00159 0.86354 + 450. RY ( 3) O 31 0.00091 0.89054 + 451. RY ( 4) O 31 0.00045 1.15709 + 452. RY ( 5) O 31 0.00031 1.10020 + 453. RY ( 6) O 31 0.00014 1.26414 + 454. RY ( 7) O 31 0.00012 0.96614 + 455. RY ( 8) O 31 0.00009 1.37975 + 456. RY ( 9) O 31 0.00006 1.46597 + 457. RY (10) O 31 0.00005 1.33089 + 458. RY (11) O 31 0.00004 1.02493 + 459. RY (12) O 31 0.00002 1.19131 + 460. RY (13) O 31 0.00001 2.25267 + 461. RY (14) O 31 0.00001 2.34315 + 462. RY (15) O 31 0.00000 2.94709 + 463. RY (16) O 31 0.00000 2.68323 + 464. RY (17) O 31 0.00000 2.99333 + 465. RY (18) O 31 0.00000 2.96785 + 466. RY ( 1) O 32 0.00184 1.13563 + 467. RY ( 2) O 32 0.00080 0.94058 + 468. RY ( 3) O 32 0.00020 1.52043 + 469. RY ( 4) O 32 0.00011 1.11288 + 470. RY ( 5) O 32 0.00005 1.03504 + 471. RY ( 6) O 32 0.00002 1.22833 + 472. RY ( 7) O 32 0.00002 1.12537 + 473. RY ( 8) O 32 0.00001 1.20853 + 474. RY ( 9) O 32 0.00001 1.30032 + 475. RY (10) O 32 0.00000 1.21444 + 476. RY (11) O 32 0.00000 0.98232 + 477. RY (12) O 32 0.00000 2.85574 + 478. RY (13) O 32 0.00000 2.59378 + 479. RY (14) O 32 0.00000 2.70709 + 480. RY (15) O 32 0.00000 2.80376 + 481. RY (16) O 32 0.00000 1.34068 + 482. RY (17) O 32 0.00000 2.16028 + 483. RY (18) O 32 0.00000 1.10012 + 484. RY ( 1) O 33 0.00184 1.12773 + 485. RY ( 2) O 33 0.00080 0.91664 + 486. RY ( 3) O 33 0.00020 1.49114 + 487. RY ( 4) O 33 0.00011 1.13463 + 488. RY ( 5) O 33 0.00005 1.02065 + 489. RY ( 6) O 33 0.00002 1.17051 + 490. RY ( 7) O 33 0.00002 1.16335 + 491. RY ( 8) O 33 0.00001 1.24316 + 492. RY ( 9) O 33 0.00001 1.19630 + 493. RY (10) O 33 0.00000 1.23425 + 494. RY (11) O 33 0.00000 1.08690 + 495. RY (12) O 33 0.00000 2.51466 + 496. RY (13) O 33 0.00000 2.74484 + 497. RY (14) O 33 0.00000 2.38902 + 498. RY (15) O 33 0.00000 1.68411 + 499. RY (16) O 33 0.00000 2.36663 + 500. RY (17) O 33 0.00000 0.89526 + 501. RY (18) O 33 0.00000 2.93856 + ------------------------------- + Total Lewis 72.89582 ( 98.4558%) + Valence non-Lewis 0.95783 ( 1.2937%) + Rydberg non-Lewis 0.18547 ( 0.2505%) + ------------------------------- + Total unit 1 74.03913 (100.0000%) + Charge unit 1 0.96087 + + Molecular unit 2 (H2O) + ------ Lewis -------------------------------------- + 26. CR ( 1) O 34 0.99999 -19.41560 383(r) + 40. LP ( 1) O 34 0.99819 -0.65305 80(r),116(r),520(v),115(r) + 527(v),529(v),522(v),530(v) + 523(v),112(r),109(r),83(r) + 389(r),100(r),382(r),431(r) + 318(r),449(r) + 41. LP ( 2) O 34 0.95836 -0.54406 80(r),521(v),528(v),383(r) + 520(v),527(v),530(v),524(v) + 531(v),115(r),116(r),118(g) + 523(v),100(r),384(r),305(r) + 448(r),430(r),194(r),386(r) + 101(r),434(r),452(r),389(r) + 112(r),416(r),451(r),401(r) + 394(r),107(r),402(r),110(r) + 387(r),105(r),393(r),431(r) + 78. BD ( 1) O 34- H 35 0.99846 -0.86158 80(r),529(v),115(r),116(r) + 449(r),528(v),383(r),318(r) + 403(r),385(r),400(r),432(r) + 228(r),305(r),327(r),112(r) + 319(r),415(r),381(r),387(r) + 325(r),455(r),227(r),433(r) + 457(r),448(r),458(r),450(r) + 452(r),435(r) + 79. BD ( 1) O 34- H 36 0.99845 -0.86206 80(r),116(r),431(r),522(v) + 115(r),521(v),383(r),385(r) + 418(r),437(r),305(r),381(r) + 290(r),433(r),415(r),110(r) + 387(r),292(r),400(r),109(r) + 450(r),436(r),228(r),430(r) + 438(r),105(r),451(r),246(r) + 442(r),138(r) + ------ non-Lewis ---------------------------------- + 117. BD*( 1) O 34- H 35 0.00137 0.54073 + 118. BD*( 1) O 34- H 36 0.00180 0.53905 + 502. RY ( 1) O 34 0.00066 0.96685 + 503. RY ( 2) O 34 0.00059 1.08200 + 504. RY ( 3) O 34 0.00012 1.28372 + 505. RY ( 4) O 34 0.00008 0.91431 + 506. RY ( 5) O 34 0.00004 0.85630 + 507. RY ( 6) O 34 0.00003 0.91956 + 508. RY ( 7) O 34 0.00002 1.33131 + 509. RY ( 8) O 34 0.00001 1.01212 + 510. RY ( 9) O 34 0.00001 1.40144 + 511. RY (10) O 34 0.00001 1.31293 + 512. RY (11) O 34 0.00001 0.66662 + 513. RY (12) O 34 0.00001 1.26380 + 514. RY (13) O 34 0.00000 2.58658 + 515. RY (14) O 34 0.00000 0.74853 + 516. RY (15) O 34 0.00000 2.87606 + 517. RY (16) O 34 0.00000 2.97633 + 518. RY (17) O 34 0.00000 2.90772 + 519. RY (18) O 34 0.00000 2.96851 + 520. RY ( 1) H 35 0.00056 1.40518 + 521. RY ( 2) H 35 0.00033 1.40134 + 522. RY ( 3) H 35 0.00024 1.73975 + 523. RY ( 4) H 35 0.00009 0.79562 + 524. RY ( 5) H 35 0.00004 1.02283 + 525. RY ( 6) H 35 0.00002 0.65955 + 526. RY ( 7) H 35 0.00001 2.64838 + 527. RY ( 1) H 36 0.00059 1.35519 + 528. RY ( 2) H 36 0.00035 1.30694 + 529. RY ( 3) H 36 0.00027 1.74200 + 530. RY ( 4) H 36 0.00011 1.06134 + 531. RY ( 5) H 36 0.00004 0.87503 + 532. RY ( 6) H 36 0.00003 0.82320 + 533. RY ( 7) H 36 0.00001 2.52289 + ------------------------------- + Total Lewis 4.95344 ( 99.8501%) + Valence non-Lewis 0.00317 ( 0.0638%) + Rydberg non-Lewis 0.00427 ( 0.0860%) + ------------------------------- + Total unit 2 4.96087 (100.0000%) + Charge unit 2 0.03913 + + $CHOOSE + ALPHA + LONE 27 5 28 1 29 1 30 3 31 3 32 2 33 2 34 2 END + BOND S 1 3 S 1 11 S 1 19 S 1 28 S 2 10 S 2 12 S 2 20 S 2 29 S 3 4 S 3 13 + S 3 21 S 4 14 S 4 22 S 4 29 S 5 6 S 5 15 S 5 23 S 5 29 S 6 7 S 6 16 + S 6 24 S 7 17 S 7 25 S 7 28 S 8 9 S 8 18 S 8 26 S 8 28 S 9 30 D 9 32 + S 10 31 D 10 33 S 34 35 S 34 36 END + END + BETA + LONE 27 3 28 1 29 1 30 2 31 2 32 2 33 2 34 2 END + BOND S 1 3 S 1 11 S 1 19 S 1 28 S 2 10 S 2 12 S 2 20 S 2 29 S 3 4 S 3 13 + S 3 21 S 4 14 S 4 22 S 4 29 S 5 6 S 5 15 S 5 23 S 5 29 S 6 7 S 6 16 + S 6 24 S 7 17 S 7 25 S 7 28 S 8 9 S 8 18 S 8 26 S 8 28 S 9 30 D 9 32 + S 10 31 D 10 33 S 27 30 S 27 31 S 34 35 S 34 36 END + END + $END + + NBO analysis completed in 19.62 CPU seconds (22 wall seconds) + Maximum scratch memory used by NBO was 2747691 words (20.96 MB) + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049814 0.0101209 0.0025604 -0.0073605 -0.0026100 -0.0063793 + 2 -0.0051900 0.0166890 0.0052103 0.0013186 0.0093342 -0.0125893 + 3 0.0051909 -0.0098834 -0.0110574 0.0049889 -0.0021594 -0.0013558 + 7 8 9 10 11 12 + 1 0.0088437 0.0066339 -0.0260996 0.0023455 -0.0024584 -0.0016738 + 2 0.0035635 0.0183522 -0.0188988 -0.0302744 0.0005896 -0.0040425 + 3 -0.0025047 -0.0087850 0.0211433 0.0235619 -0.0008914 -0.0010083 + 13 14 15 16 17 18 + 1 -0.0014439 0.0006853 0.0011602 0.0021492 -0.0026658 -0.0017375 + 2 -0.0031388 -0.0028395 -0.0011939 0.0044481 0.0017082 -0.0038024 + 3 0.0021203 -0.0028329 0.0029654 0.0030740 0.0011108 -0.0007949 + 19 20 21 22 23 24 + 1 -0.0026155 0.0011948 0.0000755 0.0022142 0.0028520 0.0025992 + 2 -0.0009828 -0.0017905 0.0005054 -0.0020529 -0.0013156 0.0045242 + 3 -0.0029600 0.0023529 0.0057170 -0.0005858 0.0005575 0.0008325 + 25 26 27 28 29 30 + 1 -0.0017741 -0.0018960 -0.0094994 -0.0009562 -0.0006997 0.0365336 + 2 0.0000903 -0.0000437 -0.0134735 -0.0009160 -0.0022020 -0.0049018 + 3 0.0029578 0.0021377 0.0096770 -0.0072614 -0.0064480 -0.0177888 + 31 32 33 34 35 36 + 1 -0.0244616 -0.0054434 0.0111966 0.0023876 0.0020194 -0.0007791 + 2 0.0258685 0.0105809 0.0020039 0.0032960 0.0003629 0.0012025 + 3 -0.0184726 -0.0019361 -0.0024504 0.0130475 -0.0013101 -0.0009487 + Max gradient component = 3.653E-02 + RMS gradient = 9.180E-03 + Gradient time: CPU 8970.92 s wall 224.81 s + Total job time: 829.79s(wall), 27973.22s(cpu) + Fri Dec 23 16:19:40 2022 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. 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a/atomate/qchem/test_files/parse_grad_good/mol.qout.gz b/atomate/qchem/test_files/parse_grad_good/mol.qout.gz new file mode 100644 index 000000000..59b7480e3 Binary files /dev/null and b/atomate/qchem/test_files/parse_grad_good/mol.qout.gz differ diff --git a/atomate/qchem/test_files/tmqm_grad_pcm/131.0 b/atomate/qchem/test_files/tmqm_grad_pcm/131.0 new file mode 100644 index 000000000..e5d20b408 Binary files /dev/null and b/atomate/qchem/test_files/tmqm_grad_pcm/131.0 differ diff --git a/atomate/qchem/test_files/tmqm_grad_pcm/condo_script b/atomate/qchem/test_files/tmqm_grad_pcm/condo_script new file mode 100644 index 000000000..f604b7d9d --- /dev/null +++ b/atomate/qchem/test_files/tmqm_grad_pcm/condo_script @@ -0,0 +1,21 @@ +#!/bin/bash -l +#SBATCH --qos=condo_blau +#SBATCH -p lr6 +#SBATCH --time=24:00:00 +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=40 +#SBATCH --account=lr_blau +##SBATCH -C lr6_m192 +##SBATCH --mem=185G +#SBATCH -J direct + +module load qchem/6.0.2 +export QCTHREADS=40 +export OMP_NUM_THREADS=40 +export QCSCRATCH=/global/home/groups/lr_mp/smblau/direct_testing/tmqm_grad_pcm +export QCLOCALSCR=/tmp +export KMP_INIT_AT_FORK=FALSE +export NBOEXE=/clusterfs/mp/software/nbo7/bin/nbo7.i4.exe +rm -rf /tmp/scratch +qchem -save -nt 40 mol.qin mol.out scratch + diff --git a/atomate/qchem/test_files/tmqm_grad_pcm/mol.qin b/atomate/qchem/test_files/tmqm_grad_pcm/mol.qin new file mode 100644 index 000000000..b19229904 --- /dev/null +++ b/atomate/qchem/test_files/tmqm_grad_pcm/mol.qin @@ -0,0 +1,58 @@ +$molecule + 0 3 + Ni -1.8682000000 2.3072000000 5.1235000000 + S -3.6919000000 3.1368000000 6.1126000000 + N -0.8026000000 3.5955000000 6.5021000000 + H -0.1140000000 3.0689000000 7.0512000000 + H -0.2749000000 4.2751000000 5.9396000000 + N -1.6162000000 4.3303000000 7.4160000000 + N -3.7322000000 4.8417000000 8.0960000000 + H -4.7165000000 4.7293000000 7.9269000000 + C -2.8846000000 4.1812000000 7.2902000000 + C -3.2583000000 5.7554000000 9.1029000000 + H -2.6430000000 6.5323000000 8.6440000000 + H -4.1028000000 6.2091000000 9.6123000000 + H -2.6383000000 5.2197000000 9.8239000000 + S -0.0445000000 1.4776000000 4.1344000000 + C -0.8520000000 0.4332000000 2.9568000000 + N -2.1204000000 0.2841000000 2.8310000000 + N -2.9332000000 1.0188000000 3.7449000000 + H -3.6227000000 1.5457000000 3.1956000000 + H -3.4618000000 0.3391000000 4.3076000000 + N -0.0041000000 -0.2271000000 2.1513000000 + H 0.9799000000 -0.1149000000 2.3200000000 + C -0.4781000000 -1.1407000000 1.1442000000 + H -1.0938000000 -1.9182000000 1.6032000000 + H 0.3666000000 -1.5949000000 0.6345000000 + H -1.0984000000 -0.6051000000 0.4229000000 +$end + +$rem + job_type = force + basis = def2-svpd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = gdm + scf_convergence = 6 + resp_charges = false + symmetry = false + sym_ignore = true + method = wb97mv + ecp = def2-ecp + solvent_method = pcm +$end + +$pcm +heavypoints 194 +hpoints 194 +radii uff +theory cpcm +vdwscale 1.1 +$end + +$solvent +dielectric 3.0 +$end diff --git a/atomate/qchem/test_files/tmqm_grad_pcm/mol.qout b/atomate/qchem/test_files/tmqm_grad_pcm/mol.qout new file mode 100644 index 000000000..3fff40852 --- /dev/null +++ b/atomate/qchem/test_files/tmqm_grad_pcm/mol.qout @@ -0,0 +1,563 @@ + +Running Job 1 of 1 mol.qin +qchem mol.qin_230979.0 /tmp/scratch/ 0 +/clusterfs/mp/software/qchem6.0/exe/qcprog.exe_s mol.qin_230979.0 /tmp/scratch/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, + G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, + A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, + Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, + K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, + S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, + P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, + Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, + A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, + Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, + Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, + M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, + S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, + J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, + J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, + Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, + E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, + F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, + P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, + W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, + N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, + Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Dec 23 08:25:33 2022 + + Host: +0 + + Scratch files written to /tmp/scratch// + Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM -1 + Processing $rem in /clusterfs/mp/software/qchem6.0/config/preferences: + Processing $rem in /global/home/users/smblau/.qchemrc: + Symmetry turned off for PCM/SM12/SMD calculation + + Checking the input file for inconsistencies... ...done. + Reading auxiliary files from /clusterfs/mp/software/qchem6.0/qcaux (QCAUX) + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 3 +Ni -1.8682000000 2.3072000000 5.1235000000 +S -3.6919000000 3.1368000000 6.1126000000 +N -0.8026000000 3.5955000000 6.5021000000 +H -0.1140000000 3.0689000000 7.0512000000 +H -0.2749000000 4.2751000000 5.9396000000 +N -1.6162000000 4.3303000000 7.4160000000 +N -3.7322000000 4.8417000000 8.0960000000 +H -4.7165000000 4.7293000000 7.9269000000 +C -2.8846000000 4.1812000000 7.2902000000 +C -3.2583000000 5.7554000000 9.1029000000 +H -2.6430000000 6.5323000000 8.6440000000 +H -4.1028000000 6.2091000000 9.6123000000 +H -2.6383000000 5.2197000000 9.8239000000 +S -0.0445000000 1.4776000000 4.1344000000 +C -0.8520000000 0.4332000000 2.9568000000 +N -2.1204000000 0.2841000000 2.8310000000 +N -2.9332000000 1.0188000000 3.7449000000 +H -3.6227000000 1.5457000000 3.1956000000 +H -3.4618000000 0.3391000000 4.3076000000 +N -0.0041000000 -0.2271000000 2.1513000000 +H 0.9799000000 -0.1149000000 2.3200000000 +C -0.4781000000 -1.1407000000 1.1442000000 +H -1.0938000000 -1.9182000000 1.6032000000 +H 0.3666000000 -1.5949000000 0.6345000000 +H -1.0984000000 -0.6051000000 0.4229000000 +$end + +$rem +job_type = force +basis = def2-svpd +max_scf_cycles = 100 +gen_scfman = true +xc_grid = 3 +thresh = 14 +s2thresh = 16 +scf_algorithm = gdm +scf_convergence = 6 +resp_charges = false +symmetry = false +sym_ignore = true +method = wb97mv +ecp = def2-ecp +solvent_method = pcm +$end + +$pcm +heavypoints 194 +hpoints 194 +radii uff +theory cpcm +vdwscale 1.1 +$end + +$solvent +dielectric 3.0 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Ni -1.8682000000 2.3072000000 5.1235000000 + 2 S -3.6919000000 3.1368000000 6.1126000000 + 3 N -0.8026000000 3.5955000000 6.5021000000 + 4 H -0.1140000000 3.0689000000 7.0512000000 + 5 H -0.2749000000 4.2751000000 5.9396000000 + 6 N -1.6162000000 4.3303000000 7.4160000000 + 7 N -3.7322000000 4.8417000000 8.0960000000 + 8 H -4.7165000000 4.7293000000 7.9269000000 + 9 C -2.8846000000 4.1812000000 7.2902000000 + 10 C -3.2583000000 5.7554000000 9.1029000000 + 11 H -2.6430000000 6.5323000000 8.6440000000 + 12 H -4.1028000000 6.2091000000 9.6123000000 + 13 H -2.6383000000 5.2197000000 9.8239000000 + 14 S -0.0445000000 1.4776000000 4.1344000000 + 15 C -0.8520000000 0.4332000000 2.9568000000 + 16 N -2.1204000000 0.2841000000 2.8310000000 + 17 N -2.9332000000 1.0188000000 3.7449000000 + 18 H -3.6227000000 1.5457000000 3.1956000000 + 19 H -3.4618000000 0.3391000000 4.3076000000 + 20 N -0.0041000000 -0.2271000000 2.1513000000 + 21 H 0.9799000000 -0.1149000000 2.3200000000 + 22 C -0.4781000000 -1.1407000000 1.1442000000 + 23 H -1.0938000000 -1.9182000000 1.6032000000 + 24 H 0.3666000000 -1.5949000000 0.6345000000 + 25 H -1.0984000000 -0.6051000000 0.4229000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 1417.01178145 hartrees + There are 70 alpha and 68 beta electrons + Requested basis set is def2-SVPD + There are 162 shells and 384 basis functions + + Total QAlloc Memory Limit 90000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Using C-PCM dielectric factor f(eps) = (eps-1)/eps = 0.666667 + Discretize the solute cavity surface with Lebedev spheres + Using 194 Lebedev grid points for each H atom + Using 194 Lebedev grid points for other atoms + Atomic van der Waals radii (UFF set) will be scaled by 1.10 + Using smooth SwiG surface discretization + Remove points where switching function is < 1.0e-08 + Keep 2142 surface tesserae and discard 2708 interior tesserae + Molecular Surface Area = 291.075 Angst**2 + + + Q-Chem warning in module forms2/mkLRange.C, line 185: + + Gaussian blur charges not well tested with ECPs + + A cutoff of 1.0D-16 yielded 11302 shell pairs + There are 63884 function pairs ( 74065 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-02/1.000000e-02 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = -0.0000000109 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 138.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1500 Hartree-Fock + 1.0000 wB97M-V + LR-HF + Correlation: 1.0000 wB97M-V + Using SG-3 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + using 40 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + C-PCM solvent model [f = (eps-1)/eps], solve by matrix inversion + A unrestricted SCF calculation will be + performed using Roothaan-Hall, GDM + SCF converges when RMS gradient is below 1.0e-06 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -2794.8034117531 1.60e-02 Roothaan Step + --------------------------------------- + Cycle Energy RMS Gradient + --------------------------------------- + 1 -2791.4227711532 8.61e-01 Descent step + 2 -2791.6734882437 2.77e-01 Descent step + 3 -2791.7364451051 1.72e-01 Normal BFGS step + 4 -2791.8133817593 2.74e-02 Normal BFGS step + 5 -2791.8347705865 3.95e-02 Normal BFGS step + 6 -2791.8384030060 1.85e-02 Normal BFGS step + 7 -2791.8396140077 6.76e-03 Normal BFGS step + 8 -2791.8400631681 4.81e-03 Normal BFGS step + 9 -2791.8402564668 3.31e-03 Normal BFGS step + 10 -2791.8403163155 2.93e-03 Normal BFGS step + 11 -2791.8403444542 2.48e-03 Normal BFGS step + 12 -2791.8403645409 1.97e-03 Normal BFGS step + 13 -2791.8403802742 1.36e-03 Normal BFGS step + 14 -2791.8403901321 9.89e-04 Normal BFGS step + 15 -2791.8403968651 9.34e-04 Normal BFGS step + 16 -2791.8404015763 7.91e-04 Normal BFGS step + 17 -2791.8404041042 3.13e-04 Normal BFGS step + 18 -2791.8404049443 2.31e-04 Normal BFGS step + 19 -2791.8404051695 1.36e-04 Normal BFGS step + 20 -2791.8404052620 8.83e-05 Normal BFGS step + 21 -2791.8404053219 5.36e-05 Normal BFGS step + 22 -2791.8404053484 3.16e-05 Normal BFGS step + 23 -2791.8404053583 3.07e-05 Normal BFGS step + 24 -2791.8404053633 2.97e-05 Normal BFGS step + 25 -2791.8404053709 3.04e-05 Normal BFGS step + 26 -2791.8404053895 3.18e-05 Normal BFGS step + 27 -2791.8404054306 6.63e-05 Normal BFGS step + 28 -2791.8404054997 7.29e-05 Normal BFGS step + 29 -2791.8404056062 7.29e-05 Normal BFGS step + 30 -2791.8404057198 6.47e-05 Normal BFGS step + 31 -2791.8404057521 4.46e-05 Normal BFGS step + 32 -2791.8404057679 3.56e-05 Normal BFGS step + 33 -2791.8404057766 3.16e-05 Normal BFGS step + 34 -2791.8404057848 2.48e-05 Normal BFGS step + 35 -2791.8404057896 1.86e-05 Normal BFGS step + 36 -2791.8404057953 1.26e-05 Normal BFGS step + 37 -2791.8404057986 8.59e-06 Normal BFGS step + 38 -2791.8404057996 4.19e-06 Normal BFGS step + 39 -2791.8404057998 1.46e-06 Normal BFGS step + 40 -2791.8404057998 1.01e-06 Normal BFGS step + 41 -2791.8404057999 7.56e-07 Convergence criterion met + --------------------------------------- + SCF time: CPU 10510.01s wall 371.00s + = 2.006476466 + +************** Final PCM Free Energy Summary ************** + G_electrostatic = -0.01626994 hartree = -10.20954013 kcal/mol + G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol + G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol + G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol + -------------------------------------------------- + Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol + Total = -0.01626994 hartree = -10.20954013 kcal/mol + -------------------------------------------------- + SCF Energy (H0 + V/2) = -2791.84040580 + Solute Internal Energy (H0) = -2791.82413586 + Total Free Energy (H0 + V/2 + non-elec) = -2791.84040580 hartree + = -1751906.29615989 kcal/mol +*********************************************************** + + SCF energy in the final basis set = -2791.8404057999 + Total energy in the final basis set = -2791.8404057999 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +******** -89.1316 -89.1315 -36.1359 -31.4790 -31.4651 -31.4610 -14.5771 +-14.5769 -14.5408 -14.5408 -14.5165 -14.5165 -10.4505 -10.4505 -10.3843 +-10.3842 -8.0911 -8.0911 -6.0084 -6.0083 -6.0027 -6.0026 -6.0019 + -6.0019 -4.2849 -2.8709 -2.8398 -2.8340 -1.1160 -1.1154 -1.0591 + -1.0589 -0.9238 -0.9229 -0.8525 -0.8472 -0.7929 -0.7892 -0.7000 + -0.6992 -0.6341 -0.6330 -0.6103 -0.5998 -0.5977 -0.5959 -0.5656 + -0.5579 -0.5577 -0.5420 -0.5249 -0.5155 -0.5132 -0.4990 -0.4937 + -0.4696 -0.4689 -0.4684 -0.4643 -0.4608 -0.4574 -0.3718 -0.3608 + -0.3460 -0.3366 -0.3339 -0.3315 -0.3173 -0.2995 + -- Virtual -- + 0.0353 0.0448 0.0571 0.0655 0.0681 0.0888 0.0898 0.0924 + 0.0937 0.1034 0.1101 0.1219 0.1251 0.1270 0.1413 0.1513 + 0.1549 0.1597 0.1604 0.1640 0.1750 0.1829 0.1855 0.1904 + 0.1928 0.1982 0.1986 0.2076 0.2078 0.2161 0.2222 0.2237 + 0.2273 0.2297 0.2384 0.2483 0.2549 0.2556 0.2585 0.2612 + 0.2676 0.2781 0.2800 0.2849 0.2908 0.2910 0.2964 0.3042 + 0.3057 0.3127 0.3211 0.3262 0.3334 0.3350 0.3400 0.3428 + 0.3545 0.3546 0.3588 0.3760 0.3784 0.3789 0.3848 0.3913 + 0.3939 0.3954 0.4031 0.4069 0.4105 0.4111 0.4124 0.4250 + 0.4266 0.4307 0.4314 0.4353 0.4402 0.4454 0.4476 0.4540 + 0.4698 0.4751 0.4788 0.4854 0.4883 0.4936 0.4990 0.5025 + 0.5058 0.5084 0.5094 0.5115 0.5123 0.5160 0.5233 0.5368 + 0.5436 0.5453 0.5490 0.5496 0.5568 0.5578 0.5586 0.5632 + 0.5776 0.5830 0.5928 0.5944 0.6011 0.6113 0.6214 0.6265 + 0.6435 0.6492 0.6629 0.6666 0.6681 0.6751 0.6841 0.6845 + 0.6941 0.7002 0.7019 0.7093 0.7243 0.7277 0.7303 0.7406 + 0.7494 0.7539 0.7549 0.7704 0.7779 0.7858 0.8034 0.8056 + 0.8216 0.8227 0.8282 0.8418 0.8443 0.8543 0.8737 0.8845 + 0.8890 0.9043 0.9136 0.9277 0.9522 0.9547 0.9656 0.9873 + 0.9885 0.9939 0.9963 1.0075 1.0194 1.0345 1.0379 1.0423 + 1.0425 1.0460 1.0508 1.0744 1.0749 1.1098 1.1156 1.1212 + 1.1255 1.1265 1.1574 1.1582 1.1669 1.1782 1.1820 1.1965 + 1.2046 1.2103 1.2310 1.2330 1.2400 1.2652 1.2686 1.3113 + 1.3208 1.3548 1.3635 1.3739 1.3772 1.3955 1.4282 1.4399 + 1.4503 1.4560 1.4612 1.4922 1.5114 1.5234 1.5332 1.5415 + 1.5661 1.5957 1.6152 1.6218 1.6258 1.6614 1.6684 1.6731 + 1.6778 1.6977 1.7039 1.7276 1.7364 1.7505 1.7519 1.7600 + 1.7617 1.7952 1.8029 1.8580 1.8590 1.8594 1.8647 1.8696 + 1.8782 1.8894 1.9353 1.9395 1.9530 1.9576 1.9634 1.9901 + 2.0013 2.0172 2.0355 2.0572 2.0615 2.0701 2.0775 2.0855 + 2.0862 2.1030 2.1130 2.1391 2.1394 2.1489 2.1503 2.1679 + 2.2517 2.2724 2.2740 2.2895 2.2908 2.2961 2.2980 2.3099 + 2.3186 2.3345 2.3814 2.4127 2.4163 2.4362 2.4442 2.4553 + 2.4601 2.4880 2.4902 2.5010 2.5027 2.5470 2.5478 2.6204 + 2.6211 2.6903 2.6952 2.7189 2.7194 2.8008 2.8055 2.8348 + 2.8356 2.8554 2.8566 2.9253 2.9258 3.0193 3.0202 3.0375 + 3.0406 3.1139 3.1171 3.1317 3.1323 3.1825 3.1865 3.2606 + 3.2650 3.3680 3.3764 3.4592 3.4801 3.5725 3.5906 3.5919 + 3.5947 3.7984 3.8132 5.5584 5.5805 5.5847 5.6069 5.6118 + 5.6151 5.6367 + + Beta MOs + -- Occupied -- +******** -89.1308 -89.1308 -36.0867 -31.4338 -31.4309 -31.4255 -14.5748 +-14.5747 -14.5407 -14.5407 -14.5164 -14.5164 -10.4506 -10.4506 -10.3843 +-10.3842 -8.0904 -8.0903 -6.0076 -6.0076 -6.0014 -6.0013 -6.0005 + -6.0005 -4.1928 -2.7521 -2.7479 -2.7439 -1.1149 -1.1143 -1.0580 + -1.0578 -0.9223 -0.9214 -0.8504 -0.8454 -0.7908 -0.7873 -0.6994 + -0.6984 -0.6320 -0.6313 -0.6080 -0.5981 -0.5947 -0.5897 -0.5580 + -0.5575 -0.5460 -0.5384 -0.5072 -0.4983 -0.4894 -0.4688 -0.4670 + -0.4542 -0.4501 -0.4293 -0.4194 -0.3690 -0.3600 -0.3522 -0.3411 + -0.3395 -0.3317 -0.3270 -0.3267 + -- Virtual -- + -0.0042 0.0288 0.0371 0.0447 0.0576 0.0687 0.0708 0.0909 + 0.0926 0.0931 0.0952 0.1039 0.1109 0.1227 0.1256 0.1292 + 0.1430 0.1523 0.1560 0.1608 0.1614 0.1649 0.1755 0.1834 + 0.1856 0.1906 0.1960 0.1990 0.2008 0.2079 0.2099 0.2162 + 0.2224 0.2240 0.2275 0.2317 0.2411 0.2555 0.2562 0.2565 + 0.2596 0.2618 0.2690 0.2785 0.2807 0.2855 0.2921 0.2926 + 0.2976 0.3053 0.3070 0.3127 0.3226 0.3265 0.3340 0.3361 + 0.3413 0.3473 0.3550 0.3563 0.3596 0.3775 0.3795 0.3795 + 0.3852 0.3920 0.3941 0.3977 0.4035 0.4075 0.4110 0.4117 + 0.4127 0.4256 0.4267 0.4317 0.4323 0.4358 0.4411 0.4455 + 0.4482 0.4543 0.4704 0.4755 0.4792 0.4861 0.4889 0.4959 + 0.5000 0.5033 0.5062 0.5087 0.5099 0.5119 0.5125 0.5161 + 0.5237 0.5372 0.5441 0.5456 0.5496 0.5500 0.5573 0.5585 + 0.5593 0.5648 0.5778 0.5836 0.5945 0.5954 0.6024 0.6119 + 0.6228 0.6280 0.6442 0.6494 0.6634 0.6680 0.6692 0.6755 + 0.6849 0.6851 0.6947 0.7020 0.7035 0.7104 0.7245 0.7284 + 0.7316 0.7411 0.7502 0.7542 0.7573 0.7713 0.7786 0.7862 + 0.8039 0.8065 0.8222 0.8243 0.8284 0.8431 0.8457 0.8556 + 0.8740 0.8871 0.8900 0.9052 0.9146 0.9285 0.9538 0.9560 + 0.9695 0.9890 0.9920 0.9951 1.0004 1.0089 1.0216 1.0355 + 1.0395 1.0425 1.0430 1.0463 1.0513 1.0752 1.0783 1.1110 + 1.1198 1.1222 1.1271 1.1276 1.1595 1.1606 1.1687 1.1789 + 1.1838 1.2034 1.2056 1.2138 1.2329 1.2351 1.2426 1.2678 + 1.2695 1.3121 1.3226 1.3551 1.3679 1.3776 1.3784 1.4007 + 1.4289 1.4445 1.4523 1.4563 1.4844 1.4949 1.5141 1.5355 + 1.5384 1.5422 1.5693 1.5985 1.6227 1.6244 1.6303 1.6641 + 1.6691 1.6732 1.6801 1.6987 1.7102 1.7309 1.7377 1.7510 + 1.7521 1.7616 1.7622 1.7962 1.8039 1.8588 1.8598 1.8623 + 1.8666 1.8701 1.8792 1.9042 1.9364 1.9400 1.9534 1.9578 + 1.9639 1.9912 2.0016 2.0213 2.0391 2.0587 2.0617 2.0716 + 2.0782 2.0861 2.0864 2.1034 2.1134 2.1395 2.1398 2.1500 + 2.1515 2.1691 2.2549 2.2743 2.2745 2.2902 2.2920 2.2966 + 2.3002 2.3112 2.3192 2.3358 2.3880 2.4130 2.4195 2.4383 + 2.4461 2.4561 2.4605 2.4882 2.4905 2.5025 2.5043 2.5482 + 2.5499 2.6210 2.6219 2.6908 2.6957 2.7192 2.7197 2.8024 + 2.8066 2.8351 2.8358 2.8563 2.8577 2.9259 2.9264 3.0206 + 3.0214 3.0392 3.0421 3.1166 3.1193 3.1318 3.1324 3.1827 + 3.1867 3.2611 3.2655 3.3682 3.3766 3.4600 3.4809 3.5771 + 3.5913 3.5925 3.5993 3.8006 3.8154 5.6370 5.6560 5.6587 + 5.6831 5.6922 5.6970 5.7346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Ni 0.407802 1.675082 + 2 S -0.751523 0.104309 + 3 N -0.168393 0.063294 + 4 H 0.254963 -0.002322 + 5 H 0.261463 -0.002025 + 6 N -0.641937 0.007775 + 7 N -0.281781 0.003815 + 8 H -0.374127 -0.001017 + 9 C 0.799131 -0.012152 + 10 C 1.089100 0.000344 + 11 H 0.001513 0.000199 + 12 H -0.383498 -0.000053 + 13 H -0.008832 0.000246 + 14 S -0.751444 0.104405 + 15 C 0.799103 -0.012173 + 16 N -0.641785 0.007798 + 17 N -0.170316 0.063275 + 18 H 0.256161 -0.002318 + 19 H 0.262171 -0.002021 + 20 N -0.279836 0.003815 + 21 H -0.375850 -0.001010 + 22 C 1.085123 0.000344 + 23 H 0.002862 0.000199 + 24 H -0.381846 -0.000053 + 25 H -0.008223 0.000246 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0011 Y -0.0004 Z -0.0012 + Tot 0.0016 + Quadrupole Moments (Debye-Ang) + XX -94.6491 XY -5.2859 YY -94.7797 + XZ -6.0793 YZ 8.8176 ZZ -94.4221 + Octopole Moments (Debye-Ang^2) + XXX 530.4778 XXY -198.6314 XYY 152.6689 + YYY -655.9982 XXZ -462.2373 XYZ -57.5830 + YYZ -444.8870 XZZ 114.1052 YZZ -127.4521 + ZZZ -1451.2186 + Hexadecapole Moments (Debye-Ang^3) + XXXX -3204.4949 XXXY 1591.8984 XXYY -1258.5804 + XYYY 1528.8590 YYYY -5354.9850 XXXZ 3161.1811 + XXYZ -1237.0479 XYYZ 694.3190 YYYZ -4395.1019 + XXZZ -3188.0835 XYZZ -83.3062 YYZZ -3334.1663 + XZZZ 2637.5291 YZZZ -3772.2247 ZZZZ -17860.2673 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000287 0.0059005 0.0001116 0.0072227 0.0051205 -0.0188079 + 2 0.0000018 0.0044897 0.0022727 -0.0056585 0.0065338 -0.0039112 + 3 -0.0000028 0.0060083 0.0064540 0.0045806 -0.0074831 -0.0034733 + 7 8 9 10 11 12 + 1 0.0057895 0.0018191 0.0050188 -0.0015488 -0.0030921 0.0031674 + 2 -0.0059591 -0.0008591 0.0112668 0.0016799 -0.0048016 -0.0014111 + 3 -0.0059543 -0.0013993 0.0118008 0.0015126 0.0009263 -0.0016626 + 13 14 15 16 17 18 + 1 -0.0034324 -0.0058549 -0.0051280 0.0185647 0.0009527 -0.0076986 + 2 0.0011521 -0.0044863 -0.0113211 0.0040157 -0.0024378 0.0059720 + 3 -0.0050890 -0.0060053 -0.0118756 0.0035835 -0.0064909 -0.0049425 + 19 20 21 22 23 24 + 1 -0.0054161 -0.0053546 -0.0021510 0.0016255 0.0028361 -0.0029105 + 2 -0.0068328 0.0061824 0.0007861 -0.0012933 0.0044590 0.0012385 + 3 0.0077271 0.0062543 0.0013046 -0.0014322 -0.0007548 0.0014892 + 25 + 1 0.0032943 + 2 -0.0010787 + 3 0.0049244 + Max gradient component = 1.881E-02 + RMS gradient = 5.780E-03 + Computing fast CPCM-SWIG gradient + Updating gradient with PCM contributions... + -- total gradient after adding PCM contribution -- +--------------------------------------------------- + Atom X Y Z +--------------------------------------------------- + 1 -0.000027 0.000002 -0.000002 + 2 0.008341 0.002467 0.002974 + 3 0.006828 0.005688 0.008996 + 4 0.003160 -0.004595 0.003113 + 5 0.001534 0.004206 -0.005810 + 6 -0.016764 -0.007344 -0.007709 + 7 0.002903 -0.005582 -0.005737 + 8 0.002510 0.000318 -0.000203 + 9 0.005901 0.011283 0.012179 + 10 -0.002377 0.001834 0.001900 + 11 -0.002659 -0.004273 0.000281 + 12 0.004524 -0.001677 -0.002057 + 13 -0.003014 0.000465 -0.004567 + 14 -0.008295 -0.002465 -0.002974 + 15 -0.006010 -0.011336 -0.012249 + 16 0.016525 0.007446 0.007815 + 17 -0.005779 -0.005850 -0.009033 + 18 -0.003632 0.004906 -0.003473 + 19 -0.001825 -0.004506 0.006054 + 20 -0.002471 0.005810 0.006039 + 21 -0.002839 -0.000394 0.000105 + 22 0.002459 -0.001452 -0.001823 + 23 0.002401 0.003933 -0.000110 + 24 -0.004269 0.001507 0.001885 + 25 0.002875 -0.000393 0.004405 +--------------------------------------------------- + Number of fixed atoms: 0 + Gradient time: CPU 2264.35 s wall 67.91 s + Total job time: 440.27s(wall), 12800.05s(cpu) + Fri Dec 23 08:32:53 2022 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/atomate/qchem/test_files/to_opt.qin b/atomate/qchem/test_files/to_opt.qin index f6495f107..eb2c8c2fc 100644 --- a/atomate/qchem/test_files/to_opt.qin +++ b/atomate/qchem/test_files/to_opt.qin @@ -12,8 +12,8 @@ $molecule $end $rem - BASIS = def2-tzvppd - METHOD = wb97xd + BASIS = def2-svpd + METHOD = wb97mv JOB_TYPE = Opt gen_scfman = True scf_algorithm = diis diff --git a/atomate/qchem/test_files/to_opt_pcm.qin b/atomate/qchem/test_files/to_opt_pcm.qin index 13139d6d3..3b6c52aa9 100644 --- a/atomate/qchem/test_files/to_opt_pcm.qin +++ b/atomate/qchem/test_files/to_opt_pcm.qin @@ -12,8 +12,8 @@ $molecule $end $rem - BASIS = def2-tzvppd - METHOD = wb97xd + BASIS = def2-svpd + METHOD = wb97mv JOB_TYPE = Opt gen_scfman = True scf_algorithm = diis diff --git a/atomate/qchem/test_files/to_opt_smd.qin b/atomate/qchem/test_files/to_opt_smd.qin index 4044c66bc..81aad1f5f 100644 --- a/atomate/qchem/test_files/to_opt_smd.qin +++ b/atomate/qchem/test_files/to_opt_smd.qin @@ -12,8 +12,8 @@ $molecule $end $rem - BASIS = def2-tzvppd - METHOD = wb97xd + BASIS = def2-svpd + METHOD = wb97mv JOB_TYPE = Opt gen_scfman = True scf_algorithm = diis diff --git a/atomate/qchem/test_files/v5.qin b/atomate/qchem/test_files/v5.qin new file mode 100644 index 000000000..38b206266 --- /dev/null +++ b/atomate/qchem/test_files/v5.qin @@ -0,0 +1,26 @@ +$molecule + 0 1 + C 0.0000000000 0.0000000000 0.0000000000 + O 1.3000000000 0.0000000000 0.0000000000 +$end + +$rem + job_type = opt + basis = def2-svpd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = diis + resp_charges = true + symmetry = false + sym_ignore = true + method = wb97mv + geom_opt_max_cycles = 200 + geom_opt2 = 3 +$end + +$geom_opt + maxiter = 200 +$end diff --git a/atomate/qchem/test_files/v6.qin b/atomate/qchem/test_files/v6.qin new file mode 100644 index 000000000..54a802a7f --- /dev/null +++ b/atomate/qchem/test_files/v6.qin @@ -0,0 +1,28 @@ +$molecule + 0 1 + C 0.0000000000 0.0000000000 0.0000000000 + O 1.3000000000 0.0000000000 0.0000000000 +$end + +$rem + job_type = opt + basis = def2-svpd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = diis + resp_charges = true + symmetry = false + sym_ignore = true + method = wb97mv + geom_opt_max_cycles = 200 +$end + +$geom_opt + maxiter = 200 + coordinates = redundant + max_displacement = 0.1 + optimization_restart = false +$end diff --git a/atomate/qchem/tests/test_drones.py b/atomate/qchem/tests/test_drones.py index 05842b7f5..f7d54fbe5 100644 --- a/atomate/qchem/tests/test_drones.py +++ b/atomate/qchem/tests/test_drones.py @@ -663,6 +663,19 @@ def test_assimilate_critic(self): critic2_drone_ref = loadfn(os.path.join(crit_ex_path, "critic2_drone_ref.json")) self.assertEqual(doc["critic2"], critic2_drone_ref) + def test_assimilate_gap_force(self): + drone = QChemDrone() + doc = drone.assimilate( + path=os.path.join(module_dir, "..", "test_files", "gap_force"), + input_file="mol.qin", + output_file="mol.qout", + multirun=False, + ) + self.assertEqual(doc["output"]["dipoles"]["total"], 10.5686) + self.assertEqual(doc["output"]["dipoles"]["dipole"][0], 4.0212) + self.assertEqual(doc["output"]["gap_info"]["beta_LUMO"], -0.0105686) + self.assertEqual(doc["output"]["gap_info"]["KSgap"], 0.3287354) + if __name__ == "__main__": unittest.main() diff --git a/atomate/qchem/workflows/tests/test_double_FF_opt.py b/atomate/qchem/workflows/tests/test_double_FF_opt.py index 88adb3f2d..fb53437b8 100644 --- a/atomate/qchem/workflows/tests/test_double_FF_opt.py +++ b/atomate/qchem/workflows/tests/test_double_FF_opt.py @@ -44,7 +44,7 @@ def test_double_FF_opt(self): qchem_input_params={ "basis_set": "6-311++g**", "scf_algorithm": "diis", - "overwrite_inputs": {"rem": {"sym_ignore": "true"}}, + "overwrite_inputs": {"rem": {"sym_ignore": "true", "method": "wb97xd"}}, }, ) # use powerup to replace run with fake run diff --git a/atomate/qchem/workflows/tests/test_fragmentation.py b/atomate/qchem/workflows/tests/test_fragmentation.py index cfce58439..144bcac57 100644 --- a/atomate/qchem/workflows/tests/test_fragmentation.py +++ b/atomate/qchem/workflows/tests/test_fragmentation.py @@ -65,7 +65,11 @@ def test_Fragmentation(self): molecule=initial_mol, depth=0, do_triplets=False, - qchem_input_params={"scf_algorithm": "gdm", "basis_set": "6-311++g*"}, + qchem_input_params={ + "scf_algorithm": "gdm", + "basis_set": "6-311++g*", + "overwrite_inputs": {"rem": {"method": "wb97xd"}}, + }, ) # use powerup to replace run with fake run ref_dirs = { diff --git a/atomate/qchem/workflows/tests/test_reaction_path.py b/atomate/qchem/workflows/tests/test_reaction_path.py index 564c5b205..762d3157d 100644 --- a/atomate/qchem/workflows/tests/test_reaction_path.py +++ b/atomate/qchem/workflows/tests/test_reaction_path.py @@ -44,12 +44,14 @@ def test_reaction_path_with_ts(self): suffix="HERE", qchem_input_params={ "dft_rung": 4, + "basis_set": "def2-tzvppd", "smd_solvent": "custom", "custom_smd": "18.5,1.415,0.00,0.735,20.2,0.00,0.00", "overwrite_inputs": { "rem": { "scf_algorithm": "diis", "thresh": 14, + "method": "wb97xv", } }, }, diff --git a/atomate/utils/database.py b/atomate/utils/database.py index 9e7c1f3b4..33db98959 100644 --- a/atomate/utils/database.py +++ b/atomate/utils/database.py @@ -133,12 +133,14 @@ def insert(self, d, update_duplicates=True): d (dict): task document update_duplicates (bool): whether to update the duplicates """ + logger.info("Executing find_one to check for duplicate") result = self.collection.find_one( {"dir_name": d["dir_name"]}, ["dir_name", "task_id"] ) if result is None or update_duplicates: d["last_updated"] = datetime.datetime.utcnow() if result is None: + logger.info("No duplicate!") if ("task_id" not in d) or (not d["task_id"]): d["task_id"] = self.db.counter.find_one_and_update( {"_id": "taskid"},