diff --git a/moldscript/fukui.py b/moldscript/fukui.py index 30e0833..929a189 100644 --- a/moldscript/fukui.py +++ b/moldscript/fukui.py @@ -5,10 +5,11 @@ import sys, os import time +import datetime import cclib as cc from collections import defaultdict from moldscript.argument_parser import load_variables - +from moldscript.utils import add_cpu_times class fukui: """ @@ -33,6 +34,10 @@ def __init__(self, data, create_dat=True, **kwargs): if create_dat: elapsed_time = round(time.time() - start_time_overall, 2) + try: + total_cpu = add_cpu_times(self.file_data) + self.args.log.write(f"\n Fukui calculations complete in {total_cpu} seconds") + except: pass self.args.log.write( f"-- Fukui Parameter Collection complete in {elapsed_time} seconds\n" ) @@ -43,37 +48,31 @@ def get_data(self): file_data = mydict() first = False - self.args.log.write( - f"-- Fukui Parameter Collection starting" - ) - - for file_name in self.data.keys(): + for i, file_name in enumerate(self.data.keys()): neutral_data, oxidized_data, reduced_data = None, None, None if "neutral" in self.data[file_name].keys(): neutral_data = self.parse_cc_data( file_name, self.data[file_name]["neutral"] ) - if first == False and self.args.program=='gaussian': - self.args.log.write(f" Package used: {neutral_data.metadata['package']} {neutral_data.metadata['package_version']}") - self.args.log.write(f" Functional used: {neutral_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {neutral_data.metadata['basis_set']}\n") - first = True + if "oxidized" in self.data[file_name].keys(): oxidized_data = self.parse_cc_data( file_name, self.data[file_name]["oxidized"] ) - if first == False and self.args.program=='gaussian': - self.args.log.write(f" Functional used: {oxidized_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {oxidized_data.metadata['basis_set']}") - first = True + if "reduced" in self.data[file_name].keys(): reduced_data = self.parse_cc_data( file_name, self.data[file_name]["reduced"] ) - if first == False and self.args.program=='gaussian': - self.args.log.write(f" Functional used: {reduced_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {reduced_data.metadata['basis_set']}") - first = True + + if i==0: + rel_dir = self.data[file_name]["neutral"].split(os.getcwd()+'/')[1].split(file_name)[0] + self.args.log.write( + f"-- Fukui Parameter Collection from {rel_dir}" + ) + self.args.log.write(f" Package used: {neutral_data.metadata['package']} {neutral_data.metadata['package_version']}") + self.args.log.write(f" Functional used: {neutral_data.metadata['functional']}") + self.args.log.write(f" Basis set used: {neutral_data.metadata['basis_set']}\n") if neutral_data != None and oxidized_data != None and reduced_data != None: self.args.log.write( @@ -114,6 +113,14 @@ def get_data(self): f"x Skipping file {file_name} as one either neutral, oxidized or reduced does not exist!" ) + file_data[file_name]['cpu_time'] = datetime.timedelta(0) # initialize cpu time + for time in neutral_data.metadata['cpu_time']: + file_data[file_name]['cpu_time'] += time # add cpu time from IE + for time in oxidized_data.metadata['cpu_time']: + file_data[file_name]['cpu_time'] += time # add cpu time from EA + for time in reduced_data.metadata['cpu_time']: + file_data[file_name]['cpu_time'] += time # add cpu time from EA + return file_data def parse_cc_data(self, file_name, file): diff --git a/moldscript/get_df.py b/moldscript/get_df.py index 162ce7d..92407d0 100644 --- a/moldscript/get_df.py +++ b/moldscript/get_df.py @@ -88,14 +88,16 @@ def get_bond_df(self): for filename in self.substructure.keys(): dict = self.substructure[filename] struc = list(dict.keys())[0] - filename = self.file_base(filename) + #filename = self.file_base(filename) temp_df = bond_df.loc[bond_df['species'] == filename] try: indexes = list(dict[struc]['index'][0]) except: print(f'{filename}: substructure not found, omitting from final bond df\n') continue - filtered_df = temp_df.loc[temp_df['atom1'].isin(indexes) | temp_df['atom2'].isin(indexes)] + #print(filename, indexes) + filtered_df = bond_df.loc[bond_df['atom1'].isin(indexes) & bond_df['atom2'].isin(indexes) & bond_df['species'].isin([filename])] + #print(filtered_df) final_df = pd.concat([final_df, filtered_df]) final_df.to_csv(bond_csv, index=False) @@ -116,49 +118,56 @@ def get_atom_df(self): for category in atom_list: if category in calced_list: dict = self.dd[category].file_data + if category == 'nbo': print(' - NPA charges (au)') print(' - Wiberg bond orders/atom') dict_df = {k: [] for k in ['species', 'atom_index', 'atom_type', 'npa_charge', 'wiberg_total']} + for filename in dict.keys(): - charges = list(dict[filename]['charges']['npa']) bond_orders = list(dict[filename]['bond_orders']) - #print(len(charges)) atoms = list(dict[filename]['atomnos']) - for charge, bo, num in zip(charges, bond_orders, atoms): + + for i, (charge, bo, num) in enumerate(zip(charges, bond_orders, atoms)): dict_df['wiberg_total'].append(bo) dict_df['npa_charge'].append(charge) dict_df['species'].append(filename) - dict_df['atom_index'].append(charges.index(charge)) + dict_df['atom_index'].append(i) element = periodictable.elements[num] dict_df['atom_type'].append(element.symbol) elif category == 'nmr': print(' - Chemical Shifts') dict_df = {k: [] for k in ['species', 'atom_index', 'atom_type', 'nmr_shielding']} + for filename in dict.keys(): - shields = list(dict[filename]['nmr_shielding']) atoms = list(dict[filename]['atomnos']) - for shield, num in zip(shields, atoms): + + for i, (shield, num) in enumerate(zip(shields, atoms)): dict_df['nmr_shielding'].append(shield) dict_df['species'].append(filename) - dict_df['atom_index'].append(shields.index(shield)) + dict_df['atom_index'].append(i) element = periodictable.elements[num] dict_df['atom_type'].append(element.symbol) + elif category == 'fukui': + print(' - CM5 charges (au)') + print(' - Hirshfeld charges (au)') + print(' - Electrophilic, nucleophilic and radical Fukui functions (au)') + if self.program=='gaussian': dict_df = {k: [] for k in ['species', 'atom_index', 'atom_type', 'cm5_charge', 'hirshfeld_charge', 'ox_npa_charge', 'ox_cm5_charge', 'ox_hirshfeld_charge', 'red_npa_charge', 'red_cm5_charge', 'red_hirshfeld_charge', 'fukui_plus', 'fukui_minus', 'fukui_rad']} if self.program=='orca': dict_df = {k: [] for k in ['species', 'atom_index', 'atom_type', 'hirshfeld_charge', 'ox_hirshfeld_charge', 'red_hirshfeld_charge', 'fukui_plus', 'fukui_minus', 'fukui_rad']} - for filename in dict.keys(): - + + for filename in dict.keys(): neut_hirsfeld = list(dict[filename]["neutral"]["atomcharges"]["hirsfeld"]) atoms = list(dict[filename]['atomnos']) - for atom, num in zip(neut_hirsfeld, atoms): + for i, (atom, num) in enumerate(zip(neut_hirsfeld, atoms)): dict_df['species'].append(filename) - dict_df['atom_index'].append(neut_hirsfeld.index(atom)) + dict_df['atom_index'].append(i) element = periodictable.elements[num] dict_df['atom_type'].append(element.symbol) if self.program =='gaussian': @@ -201,12 +210,14 @@ def get_atom_df(self): atom_df = dict_df else: atom_df = atom_df.merge(dict_df,how='left', on=['species','atom_index', 'atom_type']) + if self.substructure != '': print(' ! Filtered by user-defined substructure') final_df = pd.DataFrame() for filename in self.substructure.keys(): dict = self.substructure[filename] struc = list(dict.keys())[0] + basename = self.file_base(filename) temp_df = atom_df.loc[atom_df['species'] == basename] try: @@ -214,7 +225,8 @@ def get_atom_df(self): except: print(f'{basename}: substructure not found, omitting from final df\n') continue - filtered_df = temp_df.loc[temp_df['atom_index'].isin(indexes)] + + filtered_df = atom_df.loc[atom_df['atom_index'].isin(indexes) & atom_df['species'].isin([filename])] final_df = pd.concat([final_df, filtered_df]) final_df.to_csv(atom_csv, index=False) @@ -264,20 +276,28 @@ def get_mol_df(self): dict_df['LUMO'].append(final_dict['LUMO']) dict_df['HOMO-LUMO_gap'].append(final_dict['HOMO-LUMO_gap']) mol_df = pd.DataFrame(dict_df) + if 'sp_ieea' in calced_list: + print(' - Electronegativity (eV)') + print(' - Hardness (eV)') + print(' - Global Electrophilicity Index: GEI (eV)') + print(' - Vertical ionization Potential (eV)') + print(' - Vertical electron Affinity (eV)') sp_ieea_dict = self.dd['sp_ieea'].file_data - dict_df = {k: [] for k in ['species', 'SP_ox_energy','SP_red_energy', 'chemical_hardness', 'global_electrophilicity', 'electronegativity']} + dict_df = {k: [] for k in ['species', 'IE_vertical','EA_vertical', 'chemical_hardness', 'global_electrophilicity', 'electronegativity']} for file_name in sp_ieea_dict.keys(): final_dict = sp_ieea_dict[file_name] neut_row = mol_df.loc[mol_df['species'] == file_name] neut_e = list(neut_row['energy'])[0] oxidized_e = final_dict['ox']['E'] reduced_e = final_dict['red']['E'] - oe = oxidized_e - neut_e - re = reduced_e - neut_e + + oe = (oxidized_e - neut_e) + re = (reduced_e - neut_e) + dict_df['species'].append(file_name) - dict_df['SP_ox_energy'].append(oe) - dict_df['SP_red_energy'].append(re) + dict_df['IE_vertical'].append(oe) + dict_df['EA_vertical'].append(re) cp = -1*(oe+re)/2 hardness = (oe-re)/2 electrophilicity = cp**2 / (2*hardness) @@ -287,22 +307,32 @@ def get_mol_df(self): dict_df['electronegativity'].append(electronegativity) dict_df = pd.DataFrame(dict_df) mol_df = mol_df.merge(dict_df,how='left', on='species') + if 'ad_ieea' in calced_list: + print(' - Electronegativity (eV)') + print(' - Hardness (eV)') + print(' - Global Electrophilicity Index: GEI (eV)') + print(' - Adiabatic ionization Potential (eV)') + print(' - Adiabatic electron Affinity (eV)') + ad_ieea_dict = self.dd['ad_ieea'].file_data - dict_df = {k: [] for k in ['species', 'AD_ox_energy','AD_red_energy']} + dict_df = {k: [] for k in ['species', 'IE_adiabatic','EA_adiabatic']} for file_name in ad_ieea_dict.keys(): final_dict = ad_ieea_dict[file_name] neut_row = mol_df.loc[mol_df['species'] == file_name] neut_e = list(neut_row['energy'])[0] oxidized_e = final_dict['ox']['E'] reduced_e = final_dict['red']['E'] - oe = oxidized_e - neut_e - re = reduced_e - neut_e + + oe = (oxidized_e - neut_e) + re = (reduced_e - neut_e) + dict_df['species'].append(file_name) - dict_df['AD_ox_energy'].append(oe) - dict_df['AD_red_energy'].append(re) + dict_df['IE_adiabatic'].append(oe) + dict_df['EA_adiabatic'].append(re) dict_df = pd.DataFrame(dict_df) mol_df = mol_df.merge(dict_df,how='left', on='species') + if 'spc' in calced_list: spc_dict = self.dd['spc'].file_data diff --git a/moldscript/ie_ea.py b/moldscript/ie_ea.py index 547d886..943d099 100644 --- a/moldscript/ie_ea.py +++ b/moldscript/ie_ea.py @@ -5,10 +5,11 @@ import sys, os import time +import datetime import cclib as cc from collections import defaultdict from moldscript.argument_parser import load_variables -from moldscript.utils import eV_to_hartree +from moldscript.utils import eV_to_hartree, add_cpu_times class ie_ea: """ @@ -33,46 +34,56 @@ def __init__(self, data, create_dat=True, **kwargs): if create_dat: elapsed_time = round(time.time() - start_time_overall, 2) + try: + total_cpu = add_cpu_times(self.file_data) + self.args.log.write(f"\n IE & EA calculations complete in {total_cpu} seconds") + except: pass + self.args.log.write( - f" --- IE & EA Parameter Collection complete in {elapsed_time} seconds\n" + f"-- IE & EA Parameter Collection complete in {elapsed_time} seconds\n" ) self.args.log.finalize() def get_data(self): mydict = lambda: defaultdict(mydict) file_data = mydict() - first = False - self.args.log.write( - f" --- IE & EA Parameter Collection starting" - ) - for file_name in self.data.keys(): + for i, file_name in enumerate(self.data.keys()): ie_data, ea_data = None, None if "ie" in self.data[file_name].keys(): ie_data = self.parse_cc_data(file_name, self.data[file_name]["ie"]) - if first == False and self.args.program=='gaussian': - self.args.log.write(f" Functional used: {ie_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {ie_data.metadata['basis_set']}") - first = True + if "ea" in self.data[file_name].keys(): ea_data = self.parse_cc_data(file_name, self.data[file_name]["ea"]) - if first == False and self.args.program=='gaussian': - self.args.log.write(f" Functional used: {ea_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {ea_data.metadata['basis_set']}") - first = True + + if i == 0: + rel_dir = self.data[file_name]["ie"].split(os.getcwd()+'/')[1].split(file_name)[0] + self.args.log.write( + f"-- IE & EA Parameter Collection from {rel_dir}" + ) + self.args.log.write(f" Package used: {ea_data.metadata['package']} {ea_data.metadata['package_version']}") + self.args.log.write(f" Functional used: {ea_data.metadata['functional']}") + self.args.log.write(f" Basis set used: {ea_data.metadata['basis_set']}\n") + if ie_data != None and ea_data != None: self.args.log.write( f"o Parsing IE & EA data from {file_name}" ) - file_data[file_name]["ox"]["E"] = ie_data.scfenergies[-1]*eV_to_hartree - file_data[file_name]["red"]["E"] = ea_data.scfenergies[-1]*eV_to_hartree + file_data[file_name]["ox"]["E"] = ie_data.scfenergies[-1] *eV_to_hartree + file_data[file_name]["red"]["E"] = ea_data.scfenergies[-1] *eV_to_hartree else: self.args.log.write( f"x Skipping file {file_name} as either IE or EA doest not exist!" ) + file_data[file_name]['cpu_time'] = datetime.timedelta(0) # initialize cpu time + for time in ie_data.metadata['cpu_time']: + file_data[file_name]['cpu_time'] += time # add cpu time from IE + for time in ea_data.metadata['cpu_time']: + file_data[file_name]['cpu_time'] += time # add cpu time from EA + return file_data def parse_cc_data(self, file_name, file): diff --git a/moldscript/moldscript.py b/moldscript/moldscript.py index cc095f7..f40cd9d 100644 --- a/moldscript/moldscript.py +++ b/moldscript/moldscript.py @@ -58,6 +58,7 @@ def main(): if args.path_nbo is not None and not args.nbo: args.nbo = True if args.path_fukui is not None and not args.fukui: args.fukui = True if args.path_sp_ie_ea is not None and not args.sp_ie_ea: args.sp_ie_ea = True + if args.path_ad_ie_ea is not None and not args.ad_ie_ea: args.ad_ie_ea = True if args.link: # ALL DATA @@ -122,8 +123,6 @@ def main(): # SP IE & EA if args.sp_ie_ea: - print(args.path_sp_ie_ea, args.suffix_sp_ie,args.suffix_sp_ea) - sp_ie_ea_read = files(calc="sp_ie_ea", path=args.path_sp_ie_ea, suffix_sp_ie=args.suffix_sp_ie, suffix_sp_ea=args.suffix_sp_ea, diff --git a/moldscript/nbo.py b/moldscript/nbo.py index ba6ff5a..8113bf7 100644 --- a/moldscript/nbo.py +++ b/moldscript/nbo.py @@ -45,10 +45,6 @@ def get_data(self): mydict = lambda: defaultdict(mydict) file_data = mydict() - self.args.log.write( - f"-- NBO Parameter Collection starting" - ) - for i, file_name in enumerate(self.data.keys()): try: @@ -57,6 +53,12 @@ def get_data(self): nbo_data = None if i == 0: + rel_dir = self.data[file_name].split(os.getcwd()+'/')[1].split(file_name)[0] + + self.args.log.write( + f"-- NBO Parameter Collection from {rel_dir}" + ) + self.args.log.write(f" Package used: {nbo_data.metadata['package']} {nbo_data.metadata['package_version']}") try: nbo_version = self.parse_nbo_version(self.data[file_name]) diff --git a/moldscript/nmr.py b/moldscript/nmr.py index 2bd349f..9262ce2 100644 --- a/moldscript/nmr.py +++ b/moldscript/nmr.py @@ -45,9 +45,6 @@ def get_data(self): mydict = lambda: defaultdict(mydict) file_data = mydict() - self.args.log.write( - f"-- NMR Parameter Collection starting" - ) for i, file_name in enumerate(self.data.keys()): try: nmr_data = self.parse_cc_data(file_name, self.data[file_name]) @@ -55,6 +52,11 @@ def get_data(self): nmr_data = None if i == 0: + rel_dir = self.data[file_name].split(os.getcwd()+'/')[1].split(file_name)[0] + + self.args.log.write( + f"-- NMR Parameter Collection from {rel_dir}" + ) self.args.log.write(f" Package used: {nmr_data.metadata['package']} {nmr_data.metadata['package_version']}") self.args.log.write(f" Functional used: {nmr_data.metadata['functional']}") self.args.log.write(f" Basis set used: {nmr_data.metadata['basis_set']}\n") diff --git a/moldscript/opt.py b/moldscript/opt.py index 3d1d046..98371cd 100644 --- a/moldscript/opt.py +++ b/moldscript/opt.py @@ -49,13 +49,9 @@ def get_data(self): mydict = lambda: defaultdict(mydict) file_data = mydict() - self.args.log.write( - f"-- Optimization Parameter Collection starting" - ) - for i, file_name in enumerate(self.data.keys()): nickname = file_name - + opt_data = self.parse_cc_data(file_name, self.data[file_name]) file_name = self.data[file_name] @@ -72,6 +68,11 @@ def get_data(self): smi = Chem.MolToSmiles(mol) if i == 0: + rel_dir = self.data[nickname].split(os.getcwd()+'/')[1].split(nickname)[0] + + self.args.log.write( + f"-- Optimization Parameter Collection from {rel_dir}" + ) self.args.log.write(f" Package used: {opt_data.metadata['package']} {opt_data.metadata['package_version']}") self.args.log.write(f" Functional used: {opt_data.metadata['functional']}") self.args.log.write(f" Basis set used: {opt_data.metadata['basis_set']}\n") diff --git a/moldscript/utils.py b/moldscript/utils.py index 23bfd23..452cabc 100644 --- a/moldscript/utils.py +++ b/moldscript/utils.py @@ -4,6 +4,7 @@ ######################################################. import os +import datetime import ast from pathlib import Path import glob diff --git a/tests/arbr12/dzvp/locations b/tests/arbr12/dzvp/locations new file mode 100644 index 0000000..7b34fba --- /dev/null +++ b/tests/arbr12/dzvp/locations @@ -0,0 +1,14 @@ +path_nmr nmr +suffix_nmr nmr + +path_nbo popn +suffix_nbo popn + +path_fukui fukui +suffix_fukui popn +suffix_fox oxd +suffix_fred red + +path_sp_ie_ea fukui +suffix_sp_ie oxd +suffix_sp_ea red diff --git a/tests/arbr12/midi/fukui/arbr31_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr31_wb97xd_popn.log new file mode 100644 index 0000000..a3c304e --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr31_wb97xd_popn.log @@ -0,0 +1,2182 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr31_wb97xd_popn.com + Output=popn/arbr31_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-792670.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 792671. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr31_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr31_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 3.84262 1.41659 -0.00033 + C 3.09769 0.45737 0.00065 + C 3.50942 -1.03708 -0.00029 + C 2.18621 -1.85319 -0.00001 + C 1.09116 -0.79931 0.00018 + C -0.28333 -0.98969 0.00016 + C -1.10267 0.135 0.00006 + Br -2.98518 -0.09599 -0.00006 + C -0.57889 1.42961 -0.00002 + C 0.79818 1.60563 0.00004 + C 1.61397 0.48482 0.0002 + H 4.12836 -1.23376 -0.8844 + H 4.12913 -1.23442 0.88311 + H 2.10716 -2.4984 0.88435 + H 2.10681 -2.49831 -0.88441 + H -0.71898 -1.98508 0.00012 + H -1.25057 2.28207 -0.00009 + H 1.24804 2.59579 0.00009 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.842615 1.416587 -0.000329 + 2 6 0 3.097688 0.457366 0.000653 + 3 6 0 3.509418 -1.037081 -0.000294 + 4 6 0 2.186211 -1.853192 -0.000009 + 5 6 0 1.091157 -0.799310 0.000184 + 6 6 0 -0.283334 -0.989693 0.000160 + 7 6 0 -1.102674 0.134998 0.000064 + 8 35 0 -2.985180 -0.095985 -0.000057 + 9 6 0 -0.578886 1.429614 -0.000022 + 10 6 0 0.798184 1.605630 0.000037 + 11 6 0 1.613969 0.484816 0.000197 + 12 1 0 4.128357 -1.233764 -0.884401 + 13 1 0 4.129134 -1.234421 0.883112 + 14 1 0 2.107155 -2.498401 0.884354 + 15 1 0 2.106813 -2.498312 -0.884406 + 16 1 0 -0.718975 -1.985078 0.000118 + 17 1 0 -1.250565 2.282068 -0.000088 + 18 1 0 1.248040 2.595791 0.000090 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.214505 0.000000 + 3 C 2.476188 1.550127 0.000000 + 4 C 3.665396 2.483842 1.554643 0.000000 + 5 C 3.532806 2.367573 2.429922 1.519806 0.000000 + 6 C 4.776363 3.677675 3.793048 2.616158 1.387613 + 7 C 5.108655 4.212714 4.758693 3.843132 2.384497 + 8 Br 6.993330 6.107985 6.562428 5.461782 4.136567 + 9 C 4.421520 3.802955 4.774810 4.292153 2.785165 + 10 C 3.050295 2.570259 3.786121 3.726938 2.422719 + 11 C 2.415587 1.483973 2.430822 2.407019 1.386475 + 12 H 2.808486 2.169221 1.097003 2.222110 3.193090 + 13 H 2.808986 2.169045 1.096995 2.222100 3.193460 + 14 H 4.372827 3.240161 2.210068 1.097562 2.168160 + 15 H 4.372761 3.240555 2.210012 1.097562 2.168102 + 16 H 5.690292 4.531275 4.333360 2.908178 2.163937 + 17 H 5.166192 4.715596 5.802947 5.376970 3.870213 + 18 H 2.849972 2.827377 4.279204 4.546825 3.398724 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.391491 0.000000 + 8 Br 2.845819 1.896624 0.000000 + 9 C 2.437293 1.396562 2.849158 0.000000 + 10 C 2.811651 2.403335 4.148414 1.388274 0.000000 + 11 C 2.402901 2.739073 4.635677 2.387730 1.386264 + 12 H 4.506111 5.479003 7.258031 5.480314 4.464800 + 13 H 4.506592 5.479680 7.258752 5.481100 4.465528 + 14 H 2.961830 4.244969 5.699619 4.840066 4.397555 + 15 H 2.961620 4.244693 5.699267 4.839805 4.397396 + 16 H 1.086542 2.154518 2.950315 3.417564 3.898071 + 17 H 3.411738 2.152157 2.943472 1.085279 2.157531 + 18 H 3.898821 3.403140 5.016554 2.167401 1.087561 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.171463 0.000000 + 13 H 3.171966 1.767513 0.000000 + 14 H 3.150325 2.968680 2.384543 0.000000 + 15 H 3.150313 2.384475 2.968387 1.768760 0.000000 + 16 H 3.397500 4.984323 4.984709 3.005393 3.005141 + 17 H 3.381667 6.486593 6.487442 5.908418 5.908133 + 18 H 2.142456 4.872786 4.873495 5.241259 5.241155 + 16 17 18 + 16 H 0.000000 + 17 H 4.300131 0.000000 + 18 H 4.985329 2.518223 0.000000 + Stoichiometry C9H7BrO + Framework group C1[X(C9H7BrO)] + Deg. of freedom 48 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.842615 -1.416587 0.000329 + 2 6 0 3.097688 -0.457366 -0.000653 + 3 6 0 3.509418 1.037081 0.000294 + 4 6 0 2.186211 1.853192 0.000009 + 5 6 0 1.091157 0.799310 -0.000184 + 6 6 0 -0.283334 0.989693 -0.000160 + 7 6 0 -1.102674 -0.134998 -0.000064 + 8 35 0 -2.985180 0.095985 0.000057 + 9 6 0 -0.578886 -1.429614 0.000022 + 10 6 0 0.798184 -1.605630 -0.000037 + 11 6 0 1.613969 -0.484816 -0.000197 + 12 1 0 4.128357 1.233764 0.884401 + 13 1 0 4.129134 1.234421 -0.883112 + 14 1 0 2.107155 2.498401 -0.884354 + 15 1 0 2.106813 2.498312 0.884406 + 16 1 0 -0.718975 1.985078 -0.000118 + 17 1 0 -1.250565 -2.282068 0.000088 + 18 1 0 1.248040 -2.595791 -0.000090 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5054398 0.3672674 0.3215977 + Standard basis: MIDIx (5D, 7F) + There are 139 symmetry adapted cartesian basis functions of A symmetry. + There are 136 symmetry adapted basis functions of A symmetry. + 136 basis functions, 240 primitive gaussians, 139 cartesian basis functions + 52 alpha electrons 52 beta electrons + nuclear repulsion energy 786.8718373607 Hartrees. + NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 786.8614070722 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 136 RedAO= T EigKep= 1.13D-03 NBF= 136 + NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2981.85115077 A.U. after 15 cycles + NFock= 15 Conv=0.97D-08 -V/T= 2.0021 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.15515 -62.58908 -56.17806 -56.17376 -56.17367 + Alpha occ. eigenvalues -- -19.14370 -10.32678 -10.30938 -10.26920 -10.26089 + Alpha occ. eigenvalues -- -10.26027 -10.25882 -10.25763 -10.24973 -10.24721 + Alpha occ. eigenvalues -- -8.89758 -6.68245 -6.66817 -6.66787 -2.78553 + Alpha occ. eigenvalues -- -2.78047 -2.78042 -2.76854 -2.76849 -1.14712 + Alpha occ. eigenvalues -- -1.01177 -0.95205 -0.90404 -0.86981 -0.83304 + Alpha occ. eigenvalues -- -0.78262 -0.73365 -0.69025 -0.66274 -0.59314 + Alpha occ. eigenvalues -- -0.57523 -0.57519 -0.55194 -0.53518 -0.52104 + Alpha occ. eigenvalues -- -0.49297 -0.49188 -0.48875 -0.47007 -0.45033 + Alpha occ. eigenvalues -- -0.44331 -0.43919 -0.39370 -0.37043 -0.34579 + Alpha occ. eigenvalues -- -0.32345 -0.32341 + Alpha virt. eigenvalues -- 0.01125 0.05151 0.08265 0.11895 0.17732 + Alpha virt. eigenvalues -- 0.19449 0.20473 0.21600 0.23370 0.25879 + Alpha virt. eigenvalues -- 0.26133 0.27237 0.28857 0.30484 0.34187 + Alpha virt. eigenvalues -- 0.36597 0.37769 0.41021 0.43806 0.46581 + Alpha virt. eigenvalues -- 0.47807 0.54001 0.55673 0.58748 0.59892 + Alpha virt. eigenvalues -- 0.61229 0.63530 0.63680 0.64337 0.66563 + Alpha virt. eigenvalues -- 0.67397 0.70086 0.70632 0.71164 0.75185 + Alpha virt. eigenvalues -- 0.76183 0.79990 0.82322 0.83737 0.84262 + Alpha virt. eigenvalues -- 0.86596 0.88508 0.90295 0.92665 0.93934 + Alpha virt. eigenvalues -- 0.95022 0.97298 0.97312 0.97628 0.98320 + Alpha virt. eigenvalues -- 0.99849 1.00411 1.02263 1.02422 1.04232 + Alpha virt. eigenvalues -- 1.04499 1.05278 1.08143 1.08174 1.11947 + Alpha virt. eigenvalues -- 1.12692 1.15427 1.17883 1.21063 1.25442 + Alpha virt. eigenvalues -- 1.27999 1.30866 1.36269 1.37671 1.50323 + Alpha virt. eigenvalues -- 1.55503 1.58781 1.64701 1.66723 1.68767 + Alpha virt. eigenvalues -- 1.74666 1.80970 1.89122 1.92381 1.98161 + Alpha virt. eigenvalues -- 2.00569 2.11286 2.32391 3.07578 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.123204 0.558035 -0.063619 0.002509 0.001831 0.000003 + 2 C 0.558035 4.479789 0.319912 -0.065510 -0.009824 0.000940 + 3 C -0.063619 0.319912 5.550487 0.231250 -0.036635 0.002976 + 4 C 0.002509 -0.065510 0.231250 5.199501 0.266794 0.003085 + 5 C 0.001831 -0.009824 -0.036635 0.266794 5.134632 0.455738 + 6 C 0.000003 0.000940 0.002976 0.003085 0.455738 4.909659 + 7 C -0.000010 0.000340 -0.000351 0.000519 -0.015202 0.480217 + 8 Br -0.000000 0.000002 0.000000 -0.000021 0.002311 -0.041853 + 9 C 0.000231 0.001577 0.000268 0.000345 -0.037972 -0.034897 + 10 C -0.005324 -0.000054 -0.000638 0.001667 -0.024556 -0.025990 + 11 C -0.082571 0.216492 -0.240638 -0.001776 0.399598 -0.021812 + 12 H 0.002178 -0.025658 0.365028 -0.021314 0.001032 -0.000072 + 13 H 0.002184 -0.025672 0.364956 -0.021300 0.001038 -0.000072 + 14 H -0.000025 0.002314 -0.024969 0.385548 -0.025896 -0.004166 + 15 H -0.000025 0.002327 -0.025012 0.385604 -0.025898 -0.004169 + 16 H 0.000000 -0.000033 0.000138 -0.004155 -0.016367 0.389704 + 17 H 0.000000 -0.000011 0.000001 0.000003 0.000100 0.002403 + 18 H 0.007509 -0.000785 0.000769 -0.000202 0.003276 0.000070 + 7 8 9 10 11 12 + 1 O -0.000010 -0.000000 0.000231 -0.005324 -0.082571 0.002178 + 2 C 0.000340 0.000002 0.001577 -0.000054 0.216492 -0.025658 + 3 C -0.000351 0.000000 0.000268 -0.000638 -0.240638 0.365028 + 4 C 0.000519 -0.000021 0.000345 0.001667 -0.001776 -0.021314 + 5 C -0.015202 0.002311 -0.037972 -0.024556 0.399598 0.001032 + 6 C 0.480217 -0.041853 -0.034897 -0.025990 -0.021812 -0.000072 + 7 C 5.052956 0.215962 0.451530 -0.019632 -0.055786 0.000007 + 8 Br 0.215962 34.918285 -0.040085 0.001750 0.000413 -0.000000 + 9 C 0.451530 -0.040085 4.991747 0.474265 -0.024868 -0.000003 + 10 C -0.019632 0.001750 0.474265 4.903597 0.435682 -0.000010 + 11 C -0.055786 0.000413 -0.024868 0.435682 5.543325 0.008444 + 12 H 0.000007 -0.000000 -0.000003 -0.000010 0.008444 0.457754 + 13 H 0.000007 -0.000000 -0.000002 -0.000010 0.008450 -0.015394 + 14 H 0.000042 -0.000000 0.000007 -0.000064 -0.000685 0.001478 + 15 H 0.000042 -0.000000 0.000008 -0.000065 -0.000694 -0.005123 + 16 H -0.019422 0.000687 0.002379 -0.000080 0.002458 -0.000004 + 17 H -0.022236 0.000756 0.394523 -0.018307 0.003058 -0.000000 + 18 H 0.001943 -0.000046 -0.014337 0.381267 -0.025463 -0.000016 + 13 14 15 16 17 18 + 1 O 0.002184 -0.000025 -0.000025 0.000000 0.000000 0.007509 + 2 C -0.025672 0.002314 0.002327 -0.000033 -0.000011 -0.000785 + 3 C 0.364956 -0.024969 -0.025012 0.000138 0.000001 0.000769 + 4 C -0.021300 0.385548 0.385604 -0.004155 0.000003 -0.000202 + 5 C 0.001038 -0.025896 -0.025898 -0.016367 0.000100 0.003276 + 6 C -0.000072 -0.004166 -0.004169 0.389704 0.002403 0.000070 + 7 C 0.000007 0.000042 0.000042 -0.019422 -0.022236 0.001943 + 8 Br -0.000000 -0.000000 -0.000000 0.000687 0.000756 -0.000046 + 9 C -0.000002 0.000007 0.000008 0.002379 0.394523 -0.014337 + 10 C -0.000010 -0.000064 -0.000065 -0.000080 -0.018307 0.381267 + 11 C 0.008450 -0.000685 -0.000694 0.002458 0.003058 -0.025463 + 12 H -0.015394 0.001478 -0.005123 -0.000004 -0.000000 -0.000016 + 13 H 0.457873 -0.005127 0.001476 -0.000004 -0.000000 -0.000016 + 14 H -0.005127 0.474237 -0.024144 0.000903 -0.000000 0.000005 + 15 H 0.001476 -0.024144 0.474209 0.000904 -0.000000 0.000005 + 16 H -0.000004 0.000903 0.000904 0.431608 -0.000052 0.000008 + 17 H -0.000000 -0.000000 -0.000000 -0.000052 0.426016 -0.003233 + 18 H -0.000016 0.000005 0.000005 0.000008 -0.003233 0.428500 + Mulliken charges: + 1 + 1 O -0.546109 + 2 C 0.545821 + 3 C -0.443924 + 4 C -0.362546 + 5 C -0.073999 + 6 C -0.111766 + 7 C -0.070924 + 8 Br -0.058160 + 9 C -0.164715 + 10 C -0.103498 + 11 C -0.163627 + 12 H 0.231674 + 13 H 0.231613 + 14 H 0.220544 + 15 H 0.220557 + 16 H 0.211330 + 17 H 0.216981 + 18 H 0.220748 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.546109 + 2 C 0.545821 + 3 C 0.019363 + 4 C 0.078555 + 5 C -0.073999 + 6 C 0.099564 + 7 C -0.070924 + 8 Br -0.058160 + 9 C 0.052266 + 10 C 0.117250 + 11 C -0.163627 + Electronic spatial extent (au): = 2996.4939 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.4389 Y= 2.0424 Z= -0.0007 Tot= 2.0890 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -82.0105 YY= -70.7249 ZZ= -76.6082 + XY= 9.3859 XZ= -0.0032 YZ= 0.0019 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.5626 YY= 5.7230 ZZ= -0.1604 + XY= 9.3859 XZ= -0.0032 YZ= 0.0019 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -125.9002 YYY= -1.9515 ZZZ= 0.0070 XYY= -35.2165 + XXY= 36.1954 XXZ= -0.0080 XZZ= -21.9084 YZZ= 2.4473 + YYZ= 0.0006 XYZ= 0.0062 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2792.9226 YYYY= -571.4517 ZZZZ= -89.1481 XXXY= 109.4870 + XXXZ= -0.0417 YYYX= -12.4034 YYYZ= -0.0002 ZZZX= 0.0106 + ZZZY= 0.0015 XXYY= -582.9068 XXZZ= -451.5430 YYZZ= -116.0710 + XXYZ= 0.0195 YYXZ= -0.0047 ZZXY= -4.4554 + N-N= 7.868614070722D+02 E-N=-8.672931432485D+03 KE= 2.975562124177D+03 + There are a total of 409748 grid points. + ElSum from density= 104.0000132684 + ElSum from atomic densities= 104.0000031525 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 O 4.120499 4.120499 -0.031538 0.042157 0.000035 + 2 C 2.922103 2.922103 0.003723 0.030873 -0.000346 + 3 C 3.024106 3.024106 -0.018733 -0.008419 0.000021 + 4 C 3.019110 3.019110 0.008816 -0.013886 0.000005 + 5 C 2.996321 2.996321 0.024178 0.061591 0.000014 + 6 C 3.023438 3.023438 0.002935 0.041292 -0.000001 + 7 C 2.990235 2.990235 -0.049003 0.002592 0.000006 + 8 Br 17.518685 17.518685 -0.040328 0.002410 0.000007 + 9 C 3.021441 3.021441 -0.005481 -0.036062 0.000004 + 10 C 3.007767 3.007767 0.019017 -0.054752 0.000013 + 11 C 3.017238 3.017238 0.049146 -0.020132 0.000001 + 12 H 0.477840 0.477840 0.092549 0.027416 0.124987 + 13 H 0.477862 0.477862 0.092641 0.027468 -0.124867 + 14 H 0.480489 0.480489 -0.007922 0.094828 -0.120617 + 15 H 0.480486 0.480486 -0.007964 0.094815 0.120627 + 16 H 0.475795 0.475795 -0.050426 0.155428 0.000008 + 17 H 0.475536 0.475536 -0.086374 -0.141627 0.000008 + 18 H 0.471056 0.471056 0.061857 -0.152620 -0.000010 + Tot 52.000007 52.000007 0.057093 0.153374 -0.000105 + + Dip from Atomic Chgs -0.229782 0.650158 -0.000169 + Total Dipole -0.172689 0.803532 -0.000273 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.240997 0.000000 -0.031538 0.042157 0.000035 -0.286253 + 2 C 0.155795 0.000000 0.003723 0.030873 -0.000346 0.184165 + 3 C -0.048212 0.000000 -0.018733 -0.008419 0.000021 -0.146548 + 4 C -0.038220 0.000000 0.008816 -0.013886 0.000005 -0.138268 + 5 C 0.007358 0.000000 0.024178 0.061591 0.000014 -0.003301 + 6 C -0.046875 0.000000 0.002935 0.041292 -0.000001 -0.097554 + 7 C 0.019529 0.000000 -0.049003 0.002592 0.000006 -0.001640 + 8 Br -0.037370 0.000000 -0.040328 0.002410 0.000007 -0.022486 + 9 C -0.042883 0.000000 -0.005481 -0.036062 0.000004 -0.096028 + 10 C -0.015534 0.000000 0.019017 -0.054752 0.000013 -0.066769 + 11 C -0.034477 0.000000 0.049146 -0.020132 0.000001 -0.037639 + 12 H 0.044320 0.000000 0.092549 0.027416 0.124987 0.099777 + 13 H 0.044276 0.000000 0.092641 0.027468 -0.124867 0.099732 + 14 H 0.039023 0.000000 -0.007922 0.094828 -0.120617 0.093288 + 15 H 0.039029 0.000000 -0.007964 0.094815 0.120627 0.093295 + 16 H 0.048410 0.000000 -0.050426 0.155428 0.000008 0.105289 + 17 H 0.048927 0.000000 -0.086374 -0.141627 0.000008 0.105514 + 18 H 0.057889 0.000000 0.061857 -0.152620 -0.000010 0.115413 + Tot -0.000013 0.000000 0.057093 0.153374 -0.000105 -0.000013 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.240997 -0.286253 + 2 C 0.155795 0.184165 + 3 C 0.040384 0.052960 + 4 C 0.039832 0.048314 + 5 C 0.007358 -0.003301 + 6 C 0.001535 0.007735 + 7 C 0.019529 -0.001640 + 8 Br -0.037370 -0.022486 + 9 C 0.006044 0.009486 + 10 C 0.042355 0.048644 + 11 C -0.034477 -0.037639 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.261071763338E-02 + EQQ+QD+DD= 0.261071763338E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-792671.EIn" + output file "/home/rpaton/opt/midi/Gau-792671.EOu" + message file "/home/rpaton/opt/midi/Gau-792671.EMs" + fchk file "/home/rpaton/opt/midi/Gau-792671.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-792671.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-792671.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 76 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 76 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 76 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 137 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 137 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 137 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 228 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 18 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 18 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 18 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 18 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 54 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 9316 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 9316 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 9316 length 9316 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 9316 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 18496 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 27948 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 136 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 18496 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 9316 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 9316 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 9316 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 9316 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-792671 + + Job title: arbr31_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99989 -19.13783 + 2 O 1 s Val( 2s) 1.69397 -0.73917 + 3 O 1 s Ryd( 3s) 0.00081 1.75743 + 4 O 1 px Val( 2p) 1.76848 -0.32597 + 5 O 1 px Ryd( 3p) 0.00114 1.90412 + 6 O 1 py Val( 2p) 1.69206 -0.32715 + 7 O 1 py Ryd( 3p) 0.00062 1.91298 + 8 O 1 pz Val( 2p) 1.31300 -0.25831 + 9 O 1 pz Ryd( 3p) 0.00026 1.67905 + 10 O 1 dxy Ryd( 3d) 0.00494 2.44245 + 11 O 1 dxz Ryd( 3d) 0.00158 1.90673 + 12 O 1 dyz Ryd( 3d) 0.00260 1.91768 + 13 O 1 dx2y2 Ryd( 3d) 0.00361 2.12358 + 14 O 1 dz2 Ryd( 3d) 0.00167 2.09631 + + 15 C 2 s Cor( 1s) 1.99987 -10.32352 + 16 C 2 s Val( 2s) 0.83309 -0.09192 + 17 C 2 s Ryd( 3s) 0.00444 0.79458 + 18 C 2 px Val( 2p) 0.91950 0.01330 + 19 C 2 px Ryd( 3p) 0.01073 1.07722 + 20 C 2 py Val( 2p) 0.87891 0.02377 + 21 C 2 py Ryd( 3p) 0.01611 1.21064 + 22 C 2 pz Val( 2p) 0.78422 -0.10968 + 23 C 2 pz Ryd( 3p) 0.00176 0.92024 + + 24 C 3 s Cor( 1s) 1.99977 -10.24403 + 25 C 3 s Val( 2s) 1.07106 -0.20112 + 26 C 3 s Ryd( 3s) 0.00078 1.23848 + 27 C 3 px Val( 2p) 1.15489 -0.10367 + 28 C 3 px Ryd( 3p) 0.00215 0.99512 + 29 C 3 py Val( 2p) 1.08267 -0.10005 + 30 C 3 py Ryd( 3p) 0.00111 0.96288 + 31 C 3 pz Val( 2p) 1.28442 -0.13453 + 32 C 3 pz Ryd( 3p) 0.00146 1.09945 + + 33 C 4 s Cor( 1s) 1.99976 -10.25424 + 34 C 4 s Val( 2s) 1.03722 -0.18057 + 35 C 4 s Ryd( 3s) 0.00045 1.23163 + 36 C 4 px Val( 2p) 1.03072 -0.08483 + 37 C 4 px Ryd( 3p) 0.00196 0.95430 + 38 C 4 py Val( 2p) 1.16479 -0.10489 + 39 C 4 py Ryd( 3p) 0.00176 0.96467 + 40 C 4 pz Val( 2p) 1.27758 -0.13315 + 41 C 4 pz Ryd( 3p) 0.00152 1.10750 + + 42 C 5 s Cor( 1s) 1.99990 -10.26634 + 43 C 5 s Val( 2s) 0.85210 -0.04258 + 44 C 5 s Ryd( 3s) 0.00098 0.73635 + 45 C 5 px Val( 2p) 1.09794 -0.04216 + 46 C 5 px Ryd( 3p) 0.00468 1.44193 + 47 C 5 py Val( 2p) 1.07677 -0.04666 + 48 C 5 py Ryd( 3p) 0.00417 1.35184 + 49 C 5 pz Val( 2p) 0.95053 -0.12169 + 50 C 5 pz Ryd( 3p) 0.00093 0.98917 + + 51 C 6 s Cor( 1s) 1.99984 -10.25748 + 52 C 6 s Val( 2s) 0.93569 -0.07861 + 53 C 6 s Ryd( 3s) 0.00116 0.71644 + 54 C 6 px Val( 2p) 1.08972 -0.03967 + 55 C 6 px Ryd( 3p) 0.00631 1.03351 + 56 C 6 py Val( 2p) 1.19808 -0.08686 + 57 C 6 py Ryd( 3p) 0.00580 1.31360 + 58 C 6 pz Val( 2p) 1.01315 -0.13420 + 59 C 6 pz Ryd( 3p) 0.00039 0.92608 + + 60 C 7 s Cor( 1s) 1.99989 -10.30760 + 61 C 7 s Val( 2s) 0.94046 -0.15744 + 62 C 7 s Ryd( 3s) 0.00056 0.71355 + 63 C 7 px Val( 2p) 0.99943 -0.13580 + 64 C 7 px Ryd( 3p) 0.00668 1.34700 + 65 C 7 py Val( 2p) 1.11312 -0.07271 + 66 C 7 py Ryd( 3p) 0.00756 1.10162 + 67 C 7 pz Val( 2p) 1.04116 -0.16491 + 68 C 7 pz Ryd( 3p) 0.00077 0.93780 + + 69 Br 8 s Cor( 3s) 2.00000 -21.13827 + 70 Br 8 s Cor( 1s) 2.00000 -450.77332 + 71 Br 8 s Cor( 2s) 1.99999 -79.72950 + 72 Br 8 s Val( 4s) 1.87014 -0.77601 + 73 Br 8 s Ryd( 5s) 0.00290 0.84375 + 74 Br 8 px Cor( 3p) 2.00000 -7.17139 + 75 Br 8 px Cor( 2p) 1.99999 -55.68832 + 76 Br 8 px Val( 4p) 1.12412 -0.23983 + 77 Br 8 px Ryd( 5p) 0.00354 0.72883 + 78 Br 8 py Cor( 3p) 2.00000 -7.15692 + 79 Br 8 py Cor( 2p) 1.99999 -55.68473 + 80 Br 8 py Val( 4p) 1.96787 -0.36674 + 81 Br 8 py Ryd( 5p) 0.00138 0.76078 + 82 Br 8 pz Cor( 3p) 2.00000 -7.15701 + 83 Br 8 pz Cor( 2p) 2.00000 -55.68471 + 84 Br 8 pz Val( 4p) 1.93777 -0.36320 + 85 Br 8 pz Ryd( 5p) 0.00075 0.72343 + 86 Br 8 dxy Cor( 3d) 1.99968 -2.77987 + 87 Br 8 dxy Ryd( 4d) 0.00095 0.91601 + 88 Br 8 dxz Cor( 3d) 1.99987 -2.77999 + 89 Br 8 dxz Ryd( 4d) 0.00215 0.71160 + 90 Br 8 dyz Cor( 3d) 1.99999 -2.76866 + 91 Br 8 dyz Ryd( 4d) 0.00008 0.64143 + 92 Br 8 dx2y2 Cor( 3d) 1.99943 -2.78009 + 93 Br 8 dx2y2 Ryd( 4d) 0.00485 0.98818 + 94 Br 8 dz2 Cor( 3d) 1.99980 -2.77253 + 95 Br 8 dz2 Ryd( 4d) 0.00162 0.75515 + + 96 C 9 s Cor( 1s) 1.99986 -10.25576 + 97 C 9 s Val( 2s) 0.94893 -0.09333 + 98 C 9 s Ryd( 3s) 0.00091 0.72885 + 99 C 9 px Val( 2p) 1.13165 -0.05270 + 100 C 9 px Ryd( 3p) 0.00634 1.13505 + 101 C 9 py Val( 2p) 1.15788 -0.07305 + 102 C 9 py Ryd( 3p) 0.00511 1.22863 + 103 C 9 pz Val( 2p) 1.01091 -0.13341 + 104 C 9 pz Ryd( 3p) 0.00044 0.92402 + + 105 C 10 s Cor( 1s) 1.99983 -10.25690 + 106 C 10 s Val( 2s) 0.94252 -0.07466 + 107 C 10 s Ryd( 3s) 0.00084 0.72771 + 108 C 10 px Val( 2p) 1.08563 -0.02882 + 109 C 10 px Ryd( 3p) 0.00599 1.08591 + 110 C 10 py Val( 2p) 1.19658 -0.06933 + 111 C 10 py Ryd( 3p) 0.00584 1.30555 + 112 C 10 pz Val( 2p) 0.94529 -0.12051 + 113 C 10 pz Ryd( 3p) 0.00028 0.92615 + + 114 C 11 s Cor( 1s) 1.99990 -10.24649 + 115 C 11 s Val( 2s) 0.87266 -0.03758 + 116 C 11 s Ryd( 3s) 0.00181 0.73260 + 117 C 11 px Val( 2p) 1.12405 -0.06364 + 118 C 11 px Ryd( 3p) 0.00459 1.51172 + 119 C 11 py Val( 2p) 1.11008 -0.03735 + 120 C 11 py Ryd( 3p) 0.00445 1.42783 + 121 C 11 pz Val( 2p) 1.04278 -0.12905 + 122 C 11 pz Ryd( 3p) 0.00029 0.99945 + + 123 H 12 s Val( 1s) 0.71594 0.12557 + 124 H 12 s Ryd( 2s) 0.00134 0.60862 + + 125 H 13 s Val( 1s) 0.71598 0.12555 + 126 H 13 s Ryd( 2s) 0.00134 0.60863 + + 127 H 14 s Val( 1s) 0.72436 0.12071 + 128 H 14 s Ryd( 2s) 0.00103 0.60613 + + 129 H 15 s Val( 1s) 0.72435 0.12071 + 130 H 15 s Ryd( 2s) 0.00103 0.60614 + + 131 H 16 s Val( 1s) 0.73199 0.13207 + 132 H 16 s Ryd( 2s) 0.00123 0.61440 + + 133 H 17 s Val( 1s) 0.72993 0.14006 + 134 H 17 s Ryd( 2s) 0.00117 0.61037 + + 135 H 18 s Val( 1s) 0.73017 0.14314 + 136 H 18 s Ryd( 2s) 0.00272 0.62098 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.48464 1.99989 6.46751 0.01724 8.48464 + C 2 0.55138 1.99987 3.41573 0.03303 5.44862 + C 3 -0.59831 1.99977 4.59305 0.00549 6.59831 + C 4 -0.51575 1.99976 4.51031 0.00569 6.51575 + C 5 0.01199 1.99990 3.97734 0.01076 5.98801 + C 6 -0.25014 1.99984 4.23664 0.01366 6.25014 + C 7 -0.10964 1.99989 4.09418 0.01557 6.10964 + Br 8 0.08313 27.99875 6.89990 0.01821 34.91687 + C 9 -0.26204 1.99986 4.24937 0.01280 6.26204 + C 10 -0.18279 1.99983 4.17001 0.01295 6.18279 + C 11 -0.16060 1.99990 4.14957 0.01114 6.16060 + H 12 0.28273 0.00000 0.71594 0.00134 0.71727 + H 13 0.28268 0.00000 0.71598 0.00134 0.71732 + H 14 0.27461 0.00000 0.72436 0.00103 0.72539 + H 15 0.27462 0.00000 0.72435 0.00103 0.72538 + H 16 0.26678 0.00000 0.73199 0.00123 0.73322 + H 17 0.26890 0.00000 0.72993 0.00117 0.73110 + H 18 0.26711 0.00000 0.73017 0.00272 0.73289 + ==================================================================== + * Total * 0.00000 47.99728 55.83631 0.16641 104.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99728 ( 99.9943% of 48) + Valence 55.83631 ( 99.7077% of 56) + Natural Minimal Basis 103.83359 ( 99.8400% of 104) + Natural Rydberg Basis 0.16641 ( 0.1600% of 104) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.69)2p( 4.77)3d( 0.01) + C 2 [core]2s( 0.83)2p( 2.58)3p( 0.03) + C 3 [core]2s( 1.07)2p( 3.52) + C 4 [core]2s( 1.04)2p( 3.47)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.13)3p( 0.01) + C 6 [core]2s( 0.94)2p( 3.30)3p( 0.01) + C 7 [core]2s( 0.94)2p( 3.15)3p( 0.02) + Br 8 [core]4s( 1.87)4p( 5.03)4d( 0.01)5p( 0.01) + C 9 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 10 [core]2s( 0.94)2p( 3.23)3p( 0.01) + C 11 [core]2s( 0.87)2p( 3.28)3p( 0.01) + H 12 1s( 0.72) + H 13 1s( 0.72) + H 14 1s( 0.72) + H 15 1s( 0.72) + H 16 1s( 0.73) + H 17 1s( 0.73) + H 18 1s( 0.73) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8400 0.0708 0.0081 0.0339 0.0010 0.0154 0.0027 0.0008 + 2. C 1.8400 0.0000 0.9645 0.0090 0.0216 0.0057 0.0046 0.0017 0.0076 + 3. C 0.0708 0.9645 0.0000 1.0029 0.0049 0.0039 0.0005 0.0004 0.0003 + 4. C 0.0081 0.0090 1.0029 0.0000 1.0011 0.0124 0.0065 0.0012 0.0011 + 5. C 0.0339 0.0216 0.0049 1.0011 0.0000 1.3956 0.0147 0.0120 0.0998 + 6. C 0.0010 0.0057 0.0039 0.0124 1.3956 0.0000 1.4163 0.0377 0.0146 + 7. C 0.0154 0.0046 0.0005 0.0065 0.0147 1.4163 0.0000 1.0417 1.3842 + 8. Br 0.0027 0.0017 0.0004 0.0012 0.0120 0.0377 1.0417 0.0000 0.0350 + 9. C 0.0008 0.0076 0.0003 0.0011 0.0998 0.0146 1.3842 0.0350 0.0000 + 10. C 0.0268 0.0152 0.0048 0.0063 0.0159 0.1087 0.0143 0.0125 1.4540 + 11. C 0.0562 1.0145 0.0073 0.0099 1.3562 0.0135 0.0907 0.0119 0.0111 + 12. H 0.0101 0.0045 0.8939 0.0019 0.0029 0.0001 0.0006 0.0002 0.0001 + 13. H 0.0101 0.0045 0.8940 0.0019 0.0029 0.0001 0.0006 0.0002 0.0001 + 14. H 0.0019 0.0023 0.0023 0.8968 0.0022 0.0051 0.0000 0.0000 0.0031 + 15. H 0.0019 0.0023 0.0023 0.8968 0.0022 0.0051 0.0000 0.0000 0.0031 + 16. H 0.0006 0.0003 0.0001 0.0025 0.0052 0.8994 0.0042 0.0048 0.0058 + 17. H 0.0002 0.0002 0.0004 0.0002 0.0002 0.0056 0.0040 0.0047 0.9006 + 18. H 0.0061 0.0020 0.0012 0.0003 0.0066 0.0001 0.0058 0.0010 0.0043 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0268 0.0562 0.0101 0.0101 0.0019 0.0019 0.0006 0.0002 0.0061 + 2. C 0.0152 1.0145 0.0045 0.0045 0.0023 0.0023 0.0003 0.0002 0.0020 + 3. C 0.0048 0.0073 0.8939 0.8940 0.0023 0.0023 0.0001 0.0004 0.0012 + 4. C 0.0063 0.0099 0.0019 0.0019 0.8968 0.8968 0.0025 0.0002 0.0003 + 5. C 0.0159 1.3562 0.0029 0.0029 0.0022 0.0022 0.0052 0.0002 0.0066 + 6. C 0.1087 0.0135 0.0001 0.0001 0.0051 0.0051 0.8994 0.0056 0.0001 + 7. C 0.0143 0.0907 0.0006 0.0006 0.0000 0.0000 0.0042 0.0040 0.0058 + 8. Br 0.0125 0.0119 0.0002 0.0002 0.0000 0.0000 0.0048 0.0047 0.0010 + 9. C 1.4540 0.0111 0.0001 0.0001 0.0031 0.0031 0.0058 0.9006 0.0043 + 10. C 0.0000 1.3595 0.0005 0.0005 0.0001 0.0001 0.0002 0.0050 0.8978 + 11. C 1.3595 0.0000 0.0025 0.0025 0.0081 0.0081 0.0067 0.0060 0.0049 + 12. H 0.0005 0.0025 0.0000 0.0013 0.0014 0.0020 0.0000 0.0000 0.0000 + 13. H 0.0005 0.0025 0.0013 0.0000 0.0020 0.0014 0.0000 0.0000 0.0000 + 14. H 0.0001 0.0081 0.0014 0.0020 0.0000 0.0008 0.0001 0.0000 0.0001 + 15. H 0.0001 0.0081 0.0020 0.0014 0.0008 0.0000 0.0001 0.0000 0.0001 + 16. H 0.0002 0.0067 0.0000 0.0000 0.0001 0.0001 0.0000 0.0003 0.0003 + 17. H 0.0050 0.0060 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0021 + 18. H 0.8978 0.0049 0.0000 0.0000 0.0001 0.0001 0.0003 0.0021 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0865 + 2. C 3.9004 + 3. C 3.8543 + 4. C 3.8588 + 5. C 3.9777 + 6. C 3.9248 + 7. C 4.0043 + 8. Br 1.1677 + 9. C 3.9256 + 10. C 3.9218 + 11. C 3.9695 + 12. H 0.9220 + 13. H 0.9220 + 14. H 0.9261 + 15. H 0.9261 + 16. H 0.9306 + 17. H 0.9294 + 18. H 0.9326 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3565 0.2661 0.0897 0.1841 0.0312 0.1242 0.0521 0.0290 + 2. C 1.3565 0.0000 0.9821 0.0948 0.1468 0.0752 0.0682 0.0412 0.0874 + 3. C 0.2661 0.9821 0.0000 1.0015 0.0696 0.0628 0.0221 0.0210 0.0167 + 4. C 0.0897 0.0948 1.0015 0.0000 1.0005 0.1114 0.0808 0.0346 0.0332 + 5. C 0.1841 0.1468 0.0696 1.0005 0.0000 1.1813 0.1212 0.1097 0.3158 + 6. C 0.0312 0.0752 0.0628 0.1114 1.1813 0.0000 1.1901 0.1943 0.1209 + 7. C 0.1242 0.0682 0.0221 0.0808 0.1212 1.1901 0.0000 1.0207 1.1765 + 8. Br 0.0521 0.0412 0.0210 0.0346 0.1097 0.1943 1.0207 0.0000 0.1870 + 9. C 0.0290 0.0874 0.0167 0.0332 0.3158 0.1209 1.1765 0.1870 0.0000 + 10. C 0.1638 0.1233 0.0691 0.0792 0.1259 0.3297 0.1196 0.1116 1.2058 + 11. C 0.2371 1.0072 0.0854 0.0996 1.1645 0.1163 0.3011 0.1092 0.1052 + 12. H 0.1004 0.0672 0.9455 0.0436 0.0539 0.0073 0.0249 0.0123 0.0119 + 13. H 0.1004 0.0672 0.9455 0.0436 0.0539 0.0073 0.0249 0.0123 0.0119 + 14. H 0.0432 0.0481 0.0475 0.9470 0.0472 0.0715 0.0064 0.0032 0.0552 + 15. H 0.0433 0.0482 0.0475 0.9470 0.0472 0.0714 0.0064 0.0032 0.0552 + 16. H 0.0245 0.0162 0.0088 0.0497 0.0720 0.9484 0.0652 0.0695 0.0764 + 17. H 0.0139 0.0130 0.0197 0.0145 0.0142 0.0747 0.0630 0.0683 0.9490 + 18. H 0.0781 0.0448 0.0340 0.0168 0.0815 0.0099 0.0760 0.0309 0.0655 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.1638 0.2371 0.1004 0.1004 0.0432 0.0433 0.0245 0.0139 0.0781 + 2. C 0.1233 1.0072 0.0672 0.0672 0.0481 0.0482 0.0162 0.0130 0.0448 + 3. C 0.0691 0.0854 0.9455 0.9455 0.0475 0.0475 0.0088 0.0197 0.0340 + 4. C 0.0792 0.0996 0.0436 0.0436 0.9470 0.9470 0.0497 0.0145 0.0168 + 5. C 0.1259 1.1645 0.0539 0.0539 0.0472 0.0472 0.0720 0.0142 0.0815 + 6. C 0.3297 0.1163 0.0073 0.0073 0.0715 0.0714 0.9484 0.0747 0.0099 + 7. C 0.1196 0.3011 0.0249 0.0249 0.0064 0.0064 0.0652 0.0630 0.0760 + 8. Br 0.1116 0.1092 0.0123 0.0123 0.0032 0.0032 0.0695 0.0683 0.0309 + 9. C 1.2058 0.1052 0.0119 0.0119 0.0552 0.0552 0.0764 0.9490 0.0655 + 10. C 0.0000 1.1660 0.0216 0.0216 0.0077 0.0077 0.0125 0.0704 0.9475 + 11. C 1.1660 0.0000 0.0504 0.0504 0.0898 0.0898 0.0820 0.0773 0.0697 + 12. H 0.0216 0.0504 0.0000 0.0359 0.0369 0.0444 0.0036 0.0034 0.0045 + 13. H 0.0216 0.0504 0.0359 0.0000 0.0444 0.0368 0.0036 0.0034 0.0045 + 14. H 0.0077 0.0898 0.0369 0.0444 0.0000 0.0274 0.0104 0.0011 0.0106 + 15. H 0.0077 0.0898 0.0444 0.0368 0.0274 0.0000 0.0104 0.0011 0.0107 + 16. H 0.0125 0.0820 0.0036 0.0036 0.0104 0.0104 0.0000 0.0173 0.0177 + 17. H 0.0704 0.0773 0.0034 0.0034 0.0011 0.0011 0.0173 0.0000 0.0462 + 18. H 0.9475 0.0697 0.0045 0.0045 0.0106 0.0107 0.0177 0.0462 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 99.56535 4.43465 24 20 0 8 4 6 + 2 2 1.86 100.45627 3.54373 24 20 0 8 3 4 + 3 2 1.68 101.09636 2.90364 24 21 0 7 2 4 + 4 2 1.66 101.75160 2.24840 24 22 0 6 1 4 + 5 2 1.65 101.75160 2.24840 24 22 0 6 1 4 + 6 2 1.63 101.75160 2.24840 24 22 0 6 1 4 + 7 2 1.62 102.33514 1.66486 24 23 0 5 0 4 + 8 2 1.61 102.33514 1.66486 24 23 0 5 0 4 + 9 2 1.62 102.33514 1.66486 24 23 0 5 0 4 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99728 ( 99.994% of 48) + Valence Lewis 54.33786 ( 97.032% of 56) + ================== ============================= + Total Lewis 102.33514 ( 98.399% of 104) + ----------------------------------------------------- + Valence non-Lewis 1.55560 ( 1.496% of 104) + Rydberg non-Lewis 0.10926 ( 0.105% of 104) + ================== ============================= + Total non-Lewis 1.66486 ( 1.601% of 104) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99989) CR ( 1) O 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 + 2. (1.99987) 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 + 3. (1.99977) 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 + 4. (1.99976) 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 + 5. (1.99990) 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 + 6. (1.99984) 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 + 7. (1.99989) 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 + 8. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 9. (2.00000) CR ( 2)Br 8 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 + 10. (1.99999) CR ( 3)Br 8 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 + 11. (2.00000) CR ( 4)Br 8 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 + 12. (1.99999) CR ( 5)Br 8 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 + 13. (2.00000) CR ( 6)Br 8 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 + 14. (1.99999) CR ( 7)Br 8 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 + 15. (2.00000) CR ( 8)Br 8 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 + 16. (2.00000) CR ( 9)Br 8 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 + 17. (1.99968) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 18. (1.99987) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 19. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99943) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 21. (1.99980) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 22. (1.99986) 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 + 23. (1.99983) 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 + 24. (1.99990) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.98088) LP ( 1) O 1 s( 57.03%)p 0.75( 42.91%)d 0.00( 0.07%) + 0.0000 0.7551 -0.0072 0.4223 -0.0012 + -0.5007 0.0012 0.0004 0.0000 0.0205 + 0.0000 0.0000 0.0038 0.0151 + 26. (1.86995) LP ( 2) O 1 s( 0.06%)p99.99( 99.76%)d 3.14( 0.18%) + 0.0000 0.0241 -0.0017 -0.7811 0.0030 + -0.6224 0.0022 -0.0002 0.0000 -0.0099 + 0.0000 0.0000 0.0417 -0.0001 + 27. (1.99726) LP ( 1)Br 8 s( 87.38%)p 0.14( 12.62%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9347 -0.0096 + 0.0000 0.0000 -0.3524 -0.0137 0.0000 + 0.0000 0.0420 0.0016 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0009 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0039 + 0.0000 0.0010 + 28. (1.98181) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0012 -0.0003 + 0.0000 0.0000 0.1216 -0.0021 0.0000 + 0.0000 0.9923 -0.0162 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0145 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0035 + 0.0000 -0.0001 + 29. (1.93874) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 0.0001 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + 0.0173 0.0000 -0.0020 0.0000 0.0000 + 0.0000 0.0000 + 30. (1.99793) BD ( 1) O 1- C 2 + ( 65.64%) 0.8102* O 1 s( 42.88%)p 1.32( 56.71%)d 0.01( 0.41%) + 0.0000 0.6547 0.0129 -0.4569 0.0032 + 0.5986 -0.0036 -0.0009 0.0000 -0.0544 + 0.0001 -0.0001 -0.0142 -0.0302 + ( 34.36%) 0.5862* C 2 s( 32.47%)p 2.08( 67.53%) + 0.0000 0.5680 0.0449 0.5073 0.0570 + -0.6405 -0.0671 0.0003 0.0001 + 31. (1.98012) BD ( 2) O 1- C 2 + ( 64.32%) 0.8020* O 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) + 0.0000 0.0003 0.0000 -0.0007 0.0000 + 0.0006 0.0000 0.9983 0.0122 -0.0001 + -0.0352 0.0450 0.0000 -0.0001 + ( 35.68%) 0.5973* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0002 0.0000 -0.0003 0.0001 + 0.0001 -0.0001 0.9991 -0.0418 + 32. (1.98690) BD ( 1) C 2- C 3 + ( 47.68%) 0.6905* C 2 s( 32.60%)p 2.07( 67.40%) + 0.0000 0.5705 -0.0246 0.3135 0.0285 + 0.7578 -0.0258 0.0002 0.0000 + ( 52.32%) 0.7233* C 3 s( 24.36%)p 3.11( 75.64%) + 0.0000 0.4935 -0.0016 -0.2154 0.0161 + -0.8424 -0.0097 -0.0006 0.0000 + 33. (1.97933) BD ( 1) C 2- C 11 + ( 46.76%) 0.6838* C 2 s( 34.50%)p 1.90( 65.50%) + 0.0000 0.5873 -0.0053 -0.8012 -0.0008 + -0.1116 -0.0245 -0.0001 0.0000 + ( 53.24%) 0.7296* C 11 s( 30.17%)p 2.31( 69.83%) + 0.0000 0.5492 -0.0073 0.8334 -0.0142 + -0.0563 -0.0192 -0.0003 0.0000 + 34. (1.98567) BD ( 1) C 3- C 4 + ( 49.63%) 0.7045* C 3 s( 26.51%)p 2.77( 73.49%) + 0.0000 0.5148 0.0074 -0.7083 0.0012 + 0.4825 0.0199 -0.0001 0.0000 + ( 50.37%) 0.7097* C 4 s( 25.62%)p 2.90( 74.38%) + 0.0000 0.5062 0.0025 0.7564 0.0127 + -0.4137 0.0168 0.0001 0.0000 + 35. (1.97477) BD ( 1) C 3- H 12 + ( 63.96%) 0.7998* C 3 s( 24.56%)p 3.07( 75.44%) + 0.0000 0.4956 -0.0007 0.4749 0.0034 + 0.1685 0.0031 0.7073 -0.0107 + ( 36.04%) 0.6003* H 12 s(100.00%) + 1.0000 0.0003 + 36. (1.97479) BD ( 1) C 3- H 13 + ( 63.96%) 0.7997* C 3 s( 24.55%)p 3.07( 75.45%) + 0.0000 0.4955 -0.0007 0.4756 0.0034 + 0.1692 0.0031 -0.7067 0.0107 + ( 36.04%) 0.6003* H 13 s(100.00%) + 1.0000 0.0003 + 37. (1.97643) BD ( 1) C 4- C 5 + ( 48.99%) 0.7000* C 4 s( 25.85%)p 2.87( 74.15%) + 0.0000 0.5084 0.0095 -0.6490 -0.0223 + -0.5655 -0.0029 -0.0001 0.0000 + ( 51.01%) 0.7142* C 5 s( 30.68%)p 2.26( 69.32%) + 0.0000 0.5539 -0.0085 0.5486 -0.0313 + 0.6255 0.0030 0.0000 0.0000 + 38. (1.97829) BD ( 1) C 4- H 14 + ( 63.70%) 0.7981* C 4 s( 24.26%)p 3.12( 75.74%) + 0.0000 0.4926 -0.0042 -0.0537 0.0034 + 0.5045 0.0028 -0.7070 0.0129 + ( 36.30%) 0.6025* H 14 s(100.00%) + 1.0000 0.0013 + 39. (1.97828) BD ( 1) C 4- H 15 + ( 63.70%) 0.7981* C 4 s( 24.26%)p 3.12( 75.74%) + 0.0000 0.4925 -0.0042 -0.0540 0.0034 + 0.5044 0.0028 0.7070 -0.0129 + ( 36.30%) 0.6025* H 15 s(100.00%) + 1.0000 0.0013 + 40. (1.97065) BD ( 1) C 5- C 6 + ( 50.84%) 0.7130* C 5 s( 36.27%)p 1.76( 63.73%) + 0.0000 0.6022 0.0099 -0.7831 -0.0014 + 0.1536 0.0223 0.0001 0.0000 + ( 49.16%) 0.7012* C 6 s( 35.63%)p 1.81( 64.37%) + 0.0000 0.5968 0.0098 0.7978 0.0246 + -0.0776 0.0241 0.0000 0.0000 + 41. (1.96699) BD ( 1) C 5- C 11 + ( 49.96%) 0.7068* C 5 s( 33.03%)p 2.03( 66.97%) + 0.0000 0.5747 0.0002 0.2917 0.0038 + -0.7645 -0.0115 -0.0001 0.0000 + ( 50.04%) 0.7074* C 11 s( 33.45%)p 1.99( 66.55%) + 0.0000 0.5783 0.0042 -0.3306 -0.0045 + 0.7458 0.0070 0.0000 0.0000 + 42. (1.62632) BD ( 2) C 5- C 11 + ( 46.34%) 0.6807* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + -0.0001 0.0000 1.0000 0.0014 + ( 53.66%) 0.7325* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0002 0.0000 0.0003 0.0000 + 0.0000 0.0000 1.0000 0.0013 + 43. (1.97980) BD ( 1) C 6- C 7 + ( 49.14%) 0.7010* C 6 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0127 -0.5013 -0.0390 + -0.6324 0.0048 0.0000 0.0000 + ( 50.86%) 0.7131* C 7 s( 38.93%)p 1.57( 61.07%) + 0.0000 0.6239 0.0043 0.4171 0.0003 + 0.6602 0.0296 -0.0001 0.0000 + 44. (1.68344) BD ( 2) C 6- C 7 + ( 48.94%) 0.6995* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0049 + ( 51.06%) 0.7146* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0001 0.0000 1.0000 0.0051 + 45. (1.98186) BD ( 1) C 6- H 16 + ( 63.47%) 0.7967* C 6 s( 29.69%)p 2.37( 70.31%) + 0.0000 0.5447 -0.0149 -0.3321 0.0108 + 0.7695 -0.0225 0.0000 0.0000 + ( 36.53%) 0.6044* H 16 s(100.00%) + 1.0000 0.0029 + 46. (1.98751) BD ( 1) C 7-Br 8 + ( 50.47%) 0.7104* C 7 s( 22.27%)p 3.49( 77.73%) + 0.0000 0.4718 -0.0090 -0.8740 0.0463 + 0.1066 -0.0060 0.0000 0.0000 + ( 49.53%) 0.7038*Br 8 s( 12.82%)p 6.75( 86.54%)d 0.05( 0.64%) + 0.0000 0.0000 0.0000 0.3543 0.0514 + 0.0000 0.0000 0.9217 0.0548 0.0000 + 0.0000 -0.1134 -0.0068 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0167 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0673 + 0.0000 -0.0394 + 47. (1.98102) BD ( 1) C 7- C 9 + ( 51.14%) 0.7151* C 7 s( 38.78%)p 1.58( 61.22%) + 0.0000 0.6227 0.0045 0.2454 -0.0067 + -0.7424 -0.0287 0.0001 0.0000 + ( 48.86%) 0.6990* C 9 s( 34.46%)p 1.90( 65.54%) + 0.0000 0.5869 0.0137 -0.3282 -0.0375 + 0.7390 0.0074 0.0000 0.0000 + 48. (1.97441) BD ( 1) C 9- C 10 + ( 50.21%) 0.7086* C 9 s( 35.77%)p 1.80( 64.23%) + 0.0000 0.5980 0.0060 0.7912 0.0159 + -0.1225 -0.0322 0.0000 0.0000 + ( 49.79%) 0.7056* C 10 s( 35.36%)p 1.83( 64.64%) + 0.0000 0.5946 0.0074 -0.7998 -0.0213 + 0.0737 -0.0293 0.0001 0.0000 + 49. (1.66629) BD ( 2) C 9- C 10 + ( 52.39%) 0.7238* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 -0.9999 0.0122 + ( 47.61%) 0.6900* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 -0.9999 0.0101 + 50. (1.98256) BD ( 1) C 9- H 17 + ( 63.54%) 0.7971* C 9 s( 29.80%)p 2.36( 70.20%) + 0.0000 0.5458 -0.0141 -0.5144 0.0177 + -0.6609 0.0158 0.0001 0.0000 + ( 36.46%) 0.6038* H 17 s(100.00%) + 1.0000 0.0026 + 51. (1.97382) BD ( 1) C 10- C 11 + ( 48.68%) 0.6977* C 10 s( 34.91%)p 1.86( 65.09%) + 0.0000 0.5908 0.0121 0.4968 0.0343 + 0.6347 0.0044 -0.0001 0.0000 + ( 51.32%) 0.7164* C 11 s( 36.38%)p 1.75( 63.62%) + 0.0000 0.6030 0.0116 -0.4422 0.0119 + -0.6635 -0.0147 0.0001 0.0000 + 52. (1.98205) BD ( 1) C 10- H 18 + ( 63.59%) 0.7974* C 10 s( 29.76%)p 2.36( 70.24%) + 0.0000 0.5454 -0.0136 0.3340 -0.0118 + -0.7682 0.0225 0.0000 0.0000 + ( 36.41%) 0.6034* H 18 s(100.00%) + 1.0000 0.0047 + ---------------- non-Lewis ---------------------------------------------------- + 53. (0.00820) BD*( 1) O 1- C 2 + ( 34.36%) 0.5862* O 1 s( 42.88%)p 1.32( 56.71%)d 0.01( 0.41%) + 0.0000 -0.6547 -0.0129 0.4569 -0.0032 + -0.5986 0.0036 0.0009 0.0000 0.0544 + -0.0001 0.0001 0.0142 0.0302 + ( 65.64%) -0.8102* C 2 s( 32.47%)p 2.08( 67.53%) + 0.0000 -0.5680 -0.0449 -0.5073 -0.0570 + 0.6405 0.0671 -0.0003 -0.0001 + 54. (0.12218) BD*( 2) O 1- C 2 + ( 35.68%) 0.5973* O 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) + 0.0000 0.0003 0.0000 -0.0007 0.0000 + 0.0006 0.0000 0.9983 0.0122 -0.0001 + -0.0352 0.0450 0.0000 -0.0001 + ( 64.32%) -0.8020* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0002 0.0000 -0.0003 0.0001 + 0.0001 -0.0001 0.9991 -0.0418 + 55. (0.07229) BD*( 1) C 2- C 3 + ( 52.32%) 0.7233* C 2 s( 32.60%)p 2.07( 67.40%) + 0.0000 0.5705 -0.0246 0.3135 0.0285 + 0.7578 -0.0258 0.0002 0.0000 + ( 47.68%) -0.6905* C 3 s( 24.36%)p 3.11( 75.64%) + 0.0000 0.4935 -0.0016 -0.2154 0.0161 + -0.8424 -0.0097 -0.0006 0.0000 + 56. (0.07081) BD*( 1) C 2- C 11 + ( 53.24%) 0.7296* C 2 s( 34.50%)p 1.90( 65.50%) + 0.0000 0.5873 -0.0053 -0.8012 -0.0008 + -0.1116 -0.0245 -0.0001 0.0000 + ( 46.76%) -0.6838* C 11 s( 30.17%)p 2.31( 69.83%) + 0.0000 0.5492 -0.0073 0.8334 -0.0142 + -0.0563 -0.0192 -0.0003 0.0000 + 57. (0.00772) BD*( 1) C 3- C 4 + ( 50.37%) 0.7097* C 3 s( 26.51%)p 2.77( 73.49%) + 0.0000 0.5148 0.0074 -0.7083 0.0012 + 0.4825 0.0199 -0.0001 0.0000 + ( 49.63%) -0.7045* C 4 s( 25.62%)p 2.90( 74.38%) + 0.0000 0.5062 0.0025 0.7564 0.0127 + -0.4137 0.0168 0.0001 0.0000 + 58. (0.00662) BD*( 1) C 3- H 12 + ( 36.04%) 0.6003* C 3 s( 24.56%)p 3.07( 75.44%) + 0.0000 -0.4956 0.0007 -0.4749 -0.0034 + -0.1685 -0.0031 -0.7073 0.0107 + ( 63.96%) -0.7998* H 12 s(100.00%) + -1.0000 -0.0003 + 59. (0.00662) BD*( 1) C 3- H 13 + ( 36.04%) 0.6003* C 3 s( 24.55%)p 3.07( 75.45%) + 0.0000 -0.4955 0.0007 -0.4756 -0.0034 + -0.1692 -0.0031 0.7067 -0.0107 + ( 63.96%) -0.7997* H 13 s(100.00%) + -1.0000 -0.0003 + 60. (0.02341) BD*( 1) C 4- C 5 + ( 51.01%) 0.7142* C 4 s( 25.85%)p 2.87( 74.15%) + 0.0000 -0.5084 -0.0095 0.6490 0.0223 + 0.5655 0.0029 0.0001 0.0000 + ( 48.99%) -0.7000* C 5 s( 30.68%)p 2.26( 69.32%) + 0.0000 -0.5539 0.0085 -0.5486 0.0313 + -0.6255 -0.0030 0.0000 0.0000 + 61. (0.00978) BD*( 1) C 4- H 14 + ( 36.30%) 0.6025* C 4 s( 24.26%)p 3.12( 75.74%) + 0.0000 -0.4926 0.0042 0.0537 -0.0034 + -0.5045 -0.0028 0.7070 -0.0129 + ( 63.70%) -0.7981* H 14 s(100.00%) + -1.0000 -0.0013 + 62. (0.00978) BD*( 1) C 4- H 15 + ( 36.30%) 0.6025* C 4 s( 24.26%)p 3.12( 75.74%) + 0.0000 -0.4925 0.0042 0.0540 -0.0034 + -0.5044 -0.0028 -0.7070 0.0129 + ( 63.70%) -0.7981* H 15 s(100.00%) + -1.0000 -0.0013 + 63. (0.02297) BD*( 1) C 5- C 6 + ( 49.16%) 0.7012* C 5 s( 36.27%)p 1.76( 63.73%) + 0.0000 -0.6022 -0.0099 0.7831 0.0014 + -0.1536 -0.0223 -0.0001 0.0000 + ( 50.84%) -0.7130* C 6 s( 35.63%)p 1.81( 64.37%) + 0.0000 -0.5968 -0.0098 -0.7978 -0.0246 + 0.0776 -0.0241 0.0000 0.0000 + 64. (0.02600) BD*( 1) C 5- C 11 + ( 50.04%) 0.7074* C 5 s( 33.03%)p 2.03( 66.97%) + 0.0000 -0.5747 -0.0002 -0.2917 -0.0038 + 0.7645 0.0115 0.0001 0.0000 + ( 49.96%) -0.7068* C 11 s( 33.45%)p 1.99( 66.55%) + 0.0000 -0.5783 -0.0042 0.3306 0.0045 + -0.7458 -0.0070 0.0000 0.0000 + 65. (0.36699) BD*( 2) C 5- C 11 + ( 53.66%) 0.7325* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 -0.0001 0.0000 + 0.0001 0.0000 -1.0000 -0.0014 + ( 46.34%) -0.6807* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0002 0.0000 -0.0003 0.0000 + 0.0000 0.0000 -1.0000 -0.0013 + 66. (0.02131) BD*( 1) C 6- C 7 + ( 50.86%) 0.7131* C 6 s( 34.72%)p 1.88( 65.28%) + 0.0000 -0.5891 -0.0127 0.5013 0.0390 + 0.6324 -0.0048 0.0000 0.0000 + ( 49.14%) -0.7010* C 7 s( 38.93%)p 1.57( 61.07%) + 0.0000 -0.6239 -0.0043 -0.4171 -0.0003 + -0.6602 -0.0296 0.0001 0.0000 + 67. (0.37092) BD*( 2) C 6- C 7 + ( 51.06%) 0.7146* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0049 + ( 48.94%) -0.6995* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 -0.0001 0.0000 + -0.0001 0.0000 -1.0000 -0.0051 + 68. (0.01270) BD*( 1) C 6- H 16 + ( 36.53%) 0.6044* C 6 s( 29.69%)p 2.37( 70.31%) + 0.0000 -0.5447 0.0149 0.3321 -0.0108 + -0.7695 0.0225 0.0000 0.0000 + ( 63.47%) -0.7967* H 16 s(100.00%) + -1.0000 -0.0029 + 69. (0.02364) BD*( 1) C 7-Br 8 + ( 49.53%) 0.7038* C 7 s( 22.27%)p 3.49( 77.73%) + 0.0000 0.4718 -0.0090 -0.8740 0.0463 + 0.1066 -0.0060 0.0000 0.0000 + ( 50.47%) -0.7104*Br 8 s( 12.82%)p 6.75( 86.54%)d 0.05( 0.64%) + 0.0000 0.0000 0.0000 0.3543 0.0514 + 0.0000 0.0000 0.9217 0.0548 0.0000 + 0.0000 -0.1134 -0.0068 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0167 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0673 + 0.0000 -0.0394 + 70. (0.02190) BD*( 1) C 7- C 9 + ( 48.86%) 0.6990* C 7 s( 38.78%)p 1.58( 61.22%) + 0.0000 0.6227 0.0045 0.2454 -0.0067 + -0.7424 -0.0287 0.0001 0.0000 + ( 51.14%) -0.7151* C 9 s( 34.46%)p 1.90( 65.54%) + 0.0000 0.5869 0.0137 -0.3282 -0.0375 + 0.7390 0.0074 0.0000 0.0000 + 71. (0.01475) BD*( 1) C 9- C 10 + ( 49.79%) 0.7056* C 9 s( 35.77%)p 1.80( 64.23%) + 0.0000 0.5980 0.0060 0.7912 0.0159 + -0.1225 -0.0322 0.0000 0.0000 + ( 50.21%) -0.7086* C 10 s( 35.36%)p 1.83( 64.64%) + 0.0000 0.5946 0.0074 -0.7998 -0.0213 + 0.0737 -0.0293 0.0001 0.0000 + 72. (0.29012) BD*( 2) C 9- C 10 + ( 47.61%) 0.6900* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 -0.9999 0.0122 + ( 52.39%) -0.7238* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 -0.9999 0.0101 + 73. (0.01123) BD*( 1) C 9- H 17 + ( 36.46%) 0.6038* C 9 s( 29.80%)p 2.36( 70.20%) + 0.0000 -0.5458 0.0141 0.5144 -0.0177 + 0.6609 -0.0158 -0.0001 0.0000 + ( 63.54%) -0.7971* H 17 s(100.00%) + -1.0000 -0.0026 + 74. (0.02234) BD*( 1) C 10- C 11 + ( 51.32%) 0.7164* C 10 s( 34.91%)p 1.86( 65.09%) + 0.0000 0.5908 0.0121 0.4968 0.0343 + 0.6347 0.0044 -0.0001 0.0000 + ( 48.68%) -0.6977* C 11 s( 36.38%)p 1.75( 63.62%) + 0.0000 0.6030 0.0116 -0.4422 0.0119 + -0.6635 -0.0147 0.0001 0.0000 + 75. (0.01333) BD*( 1) C 10- H 18 + ( 36.41%) 0.6034* C 10 s( 29.76%)p 2.36( 70.24%) + 0.0000 -0.5454 0.0136 -0.3340 0.0118 + 0.7682 -0.0225 0.0000 0.0000 + ( 63.59%) -0.7974* H 18 s(100.00%) + -1.0000 -0.0047 + 76. (0.00170) RY ( 1) O 1 s( 4.25%)p21.63( 92.02%)d 0.88( 3.73%) + 0.0000 -0.0008 0.2063 0.0058 -0.8014 + -0.0005 -0.5272 0.0000 -0.0003 -0.0651 + 0.0001 0.0001 0.1808 -0.0189 + 77. (0.00054) RY ( 2) O 1 s( 78.22%)p 0.24( 18.89%)d 0.04( 2.89%) + 0.0000 -0.0053 0.8844 0.0102 -0.0647 + -0.0187 0.4293 0.0000 -0.0015 -0.0921 + -0.0003 0.0002 -0.0891 -0.1118 + 78. (0.00014) RY ( 3) O 1 s( 0.00%)p 1.00( 74.28%)d 0.35( 25.72%) + 0.0000 0.0000 0.0007 0.0000 -0.0010 + 0.0000 0.0013 -0.0389 0.8610 0.0003 + -0.3921 0.3216 0.0004 0.0000 + 79. (0.00005) RY ( 4) O 1 s( 3.32%)p15.05( 49.94%)d14.08( 46.74%) + 80. (0.00002) RY ( 5) O 1 s( 0.75%)p10.64( 8.00%)d99.99( 91.24%) + 81. (0.00001) RY ( 6) O 1 s( 0.00%)p 1.00( 21.74%)d 3.60( 78.26%) + 82. (0.00001) RY ( 7) O 1 s( 8.85%)p 2.49( 22.01%)d 7.81( 69.13%) + 83. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 4.31%)d22.21( 95.69%) + 84. (0.00000) RY ( 9) O 1 s( 4.63%)p 2.11( 9.76%)d18.48( 85.61%) + 85. (0.01620) RY ( 1) C 2 s( 9.84%)p 9.16( 90.16%) + 0.0000 -0.0817 0.3029 -0.0444 0.5287 + 0.0430 -0.7863 -0.0001 0.0006 + 86. (0.00495) RY ( 2) C 2 s( 1.23%)p80.19( 98.77%) + 0.0000 0.0044 0.1109 0.0186 -0.8433 + 0.0063 -0.5255 0.0000 -0.0001 + 87. (0.00126) RY ( 3) C 2 s( 89.36%)p 0.12( 10.64%) + 0.0000 0.0168 0.9451 -0.0084 -0.0725 + 0.0350 0.3160 -0.0001 -0.0015 + 88. (0.00096) RY ( 4) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0013 0.0000 -0.0005 + 0.0001 0.0009 0.0418 0.9991 + 89. (0.00201) RY ( 1) C 3 s( 19.28%)p 4.19( 80.72%) + 0.0000 0.0101 0.4390 0.0010 -0.8971 + -0.0118 -0.0472 0.0000 0.0008 + 90. (0.00120) RY ( 2) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 -0.0008 + 0.0000 0.0004 -0.0152 -0.9999 + 91. (0.00063) RY ( 3) C 3 s( 12.36%)p 7.09( 87.64%) + 0.0000 0.0043 0.3515 -0.0060 0.2197 + 0.0180 -0.9098 0.0000 -0.0005 + 92. (0.00037) RY ( 4) C 3 s( 68.38%)p 0.46( 31.62%) + 0.0000 -0.0100 0.8268 0.0088 0.3829 + -0.0071 0.4117 0.0000 0.0001 + 93. (0.00192) RY ( 1) C 4 s( 0.62%)p99.99( 99.38%) + 0.0000 -0.0084 0.0784 0.0059 -0.6759 + 0.0099 0.7327 0.0000 0.0004 + 94. (0.00116) RY ( 2) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0007 0.0000 -0.0010 + 0.0000 -0.0005 -0.0182 -0.9998 + 95. (0.00097) RY ( 3) C 4 s( 10.00%)p 9.00( 90.00%) + 0.0000 0.0048 0.3162 0.0268 -0.6798 + 0.0091 -0.6611 0.0000 0.0012 + 96. (0.00024) RY ( 4) C 4 s( 89.38%)p 0.12( 10.62%) + 0.0000 -0.0030 0.9454 -0.0054 0.2836 + 0.0073 0.1604 0.0000 0.0003 + 97. (0.00433) RY ( 1) C 5 s( 3.36%)p28.73( 96.64%) + 0.0000 -0.0061 0.1833 -0.0213 -0.7186 + -0.0061 -0.6704 0.0000 0.0002 + 98. (0.00325) RY ( 2) C 5 s( 1.70%)p57.74( 98.30%) + 0.0000 0.0169 0.1294 -0.0016 0.6933 + 0.0263 -0.7082 0.0000 0.0001 + 99. (0.00093) RY ( 3) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0004 0.0000 -0.0001 + 0.0000 -0.0001 0.0014 -1.0000 + 100. (0.00065) RY ( 4) C 5 s( 94.95%)p 0.05( 5.05%) + 0.0000 -0.0026 0.9744 0.0169 0.0429 + 0.0017 0.2199 0.0000 0.0004 + 101. (0.00564) RY ( 1) C 6 s( 1.67%)p58.75( 98.33%) + 0.0000 0.0046 0.1293 -0.0051 0.6389 + -0.0341 -0.7575 0.0000 -0.0001 + 102. (0.00366) RY ( 2) C 6 s( 0.42%)p99.99( 99.58%) + 0.0000 -0.0018 0.0648 -0.0432 0.7563 + -0.0078 0.6496 0.0000 0.0000 + 103. (0.00058) RY ( 3) C 6 s( 97.86%)p 0.02( 2.14%) + 0.0000 -0.0058 0.9892 -0.0030 -0.1326 + 0.0254 0.0558 0.0000 -0.0001 + 104. (0.00032) RY ( 4) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0001 0.0049 1.0000 + 105. (0.00645) RY ( 1) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0008 0.0053 0.0070 -0.0820 + 0.0409 -0.9958 0.0000 0.0001 + 106. (0.00511) RY ( 2) C 7 s( 0.97%)p99.99( 99.03%) + 0.0000 -0.0180 0.0968 0.0415 0.9909 + -0.0067 -0.0811 0.0000 0.0000 + 107. (0.00079) RY ( 3) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 0.0001 -0.0051 1.0000 + 108. (0.00038) RY ( 4) C 7 s( 99.05%)p 0.01( 0.95%) + 0.0000 0.0005 0.9952 -0.0148 -0.0955 + 0.0019 0.0131 0.0000 -0.0001 + 109. (0.00194) RY ( 1)Br 8 s( 0.00%)p 1.00( 18.06%)d 4.54( 81.94%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0098 0.4249 0.0000 0.0000 0.0000 + 0.8987 0.0000 -0.1078 0.0000 0.0001 + 0.0000 -0.0001 + 110. (0.00097) RY ( 2)Br 8 s( 0.00%)p 1.00( 82.71%)d 0.21( 17.29%) + 0.0000 0.0000 0.0000 0.0005 0.0041 + 0.0000 0.0000 0.0024 0.1093 0.0000 + 0.0000 0.0084 0.9028 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.4071 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0841 + 0.0000 0.0093 + 111. (0.00059) RY ( 3)Br 8 s( 22.74%)p 1.70( 38.62%)d 1.70( 38.64%) + 0.0000 0.0000 0.0000 0.0065 0.4768 + 0.0000 0.0000 -0.0126 0.6154 0.0000 + 0.0000 0.0016 -0.0860 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.1286 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5509 + 0.0000 0.2576 + 112. (0.00024) RY ( 4)Br 8 s( 3.71%)p10.09( 37.46%)d15.85( 58.83%) + 0.0000 0.0000 0.0000 -0.0249 0.1911 + 0.0000 0.0000 -0.1015 0.6015 0.0000 + 0.0000 0.0133 -0.0483 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.1687 0.0000 + -0.0001 0.0000 -0.0001 0.0000 0.5958 + 0.0000 -0.4526 + 113. (0.00010) RY ( 5)Br 8 s( 0.04%)p99.99( 17.25%)d99.99( 82.71%) + 0.0000 0.0000 0.0000 -0.0008 0.0199 + 0.0000 0.0000 -0.0061 -0.0359 0.0000 + 0.0000 -0.0197 -0.4132 0.0000 0.0000 + 0.0000 0.0001 0.0000 0.8744 0.0000 + -0.0001 0.0000 0.0001 0.0000 0.2499 + 0.0000 0.0086 + 114. (0.00005) RY ( 6)Br 8 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) + 115. (0.00003) RY ( 7)Br 8 s( 9.44%)p 0.06( 0.53%)d 9.54( 90.03%) + 116. (0.00002) RY ( 8)Br 8 s( 0.00%)p 1.00( 81.65%)d 0.22( 18.35%) + 117. (0.00001) RY ( 9)Br 8 s( 63.87%)p 0.38( 24.29%)d 0.19( 11.84%) + 118. (0.00536) RY ( 1) C 9 s( 0.57%)p99.99( 99.43%) + 0.0000 0.0056 0.0753 0.0068 0.8212 + 0.0332 0.5646 0.0000 -0.0001 + 119. (0.00325) RY ( 2) C 9 s( 0.43%)p99.99( 99.57%) + 0.0000 0.0033 0.0653 0.0380 -0.5683 + -0.0239 0.8190 0.0000 -0.0001 + 120. (0.00043) RY ( 3) C 9 s( 98.97%)p 0.01( 1.03%) + 0.0000 -0.0046 0.9948 -0.0106 -0.0242 + -0.0198 -0.0961 0.0000 -0.0001 + 121. (0.00031) RY ( 4) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0000 0.0001 0.0122 0.9999 + 122. (0.00552) RY ( 1) C 10 s( 0.11%)p99.99( 99.89%) + 0.0000 0.0025 0.0329 -0.0026 -0.6964 + 0.0317 0.7162 0.0000 0.0001 + 123. (0.00364) RY ( 2) C 10 s( 2.12%)p46.11( 97.88%) + 0.0000 0.0004 0.1457 -0.0436 0.7117 + -0.0122 0.6857 0.0000 -0.0001 + 124. (0.00037) RY ( 3) C 10 s( 97.73%)p 0.02( 2.27%) + 0.0000 -0.0043 0.9886 0.0110 -0.0821 + -0.0182 -0.1244 0.0000 0.0002 + 125. (0.00021) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 -0.0002 + 0.0000 0.0000 -0.0101 -0.9999 + 126. (0.00446) RY ( 1) C 11 s( 7.99%)p11.51( 92.01%) + 0.0000 0.0028 0.2827 -0.0042 -0.8431 + -0.0150 0.4571 0.0000 -0.0001 + 127. (0.00398) RY ( 2) C 11 s( 5.39%)p17.55( 94.61%) + 0.0000 0.0131 0.2318 0.0208 0.5224 + -0.0068 0.8202 0.0000 0.0000 + 128. (0.00115) RY ( 3) C 11 s( 86.62%)p 0.15( 13.38%) + 0.0000 -0.0099 0.9307 0.0096 0.1258 + 0.0107 -0.3432 0.0000 0.0003 + 129. (0.00029) RY ( 4) C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 0.0001 + 0.0000 -0.0001 0.0013 -1.0000 + 130. (0.00134) RY ( 1) H 12 s(100.00%) + -0.0003 1.0000 + 131. (0.00134) RY ( 1) H 13 s(100.00%) + -0.0003 1.0000 + 132. (0.00103) RY ( 1) H 14 s(100.00%) + -0.0013 1.0000 + 133. (0.00103) RY ( 1) H 15 s(100.00%) + -0.0013 1.0000 + 134. (0.00124) RY ( 1) H 16 s(100.00%) + -0.0029 1.0000 + 135. (0.00118) RY ( 1) H 17 s(100.00%) + -0.0026 1.0000 + 136. (0.00273) RY ( 1) H 18 s(100.00%) + -0.0047 1.0000 + + + 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 + =============================================================================== + 25. LP ( 1) O 1 -- -- 90.0 310.5 -- -- -- -- + 26. LP ( 2) O 1 -- -- 90.0 217.9 -- -- -- -- + 28. LP ( 2)Br 8 -- -- 90.0 81.9 -- -- -- -- + 29. LP ( 3)Br 8 -- -- 1.4 353.6 -- -- -- -- + 31. BD ( 2) O 1- C 2 90.0 127.8 0.8 128.8 89.2 179.9 110.5 90.2 + 32. BD ( 1) C 2- C 3 90.0 74.6 90.0 67.7 6.9 90.0 255.9 1.3 + 33. BD ( 1) C 2- C 11 90.0 181.1 90.0 187.5 6.4 90.0 356.9 4.2 + 34. BD ( 1) C 3- C 4 90.0 148.3 90.0 145.7 2.6 90.0 331.2 2.9 + 35. BD ( 1) C 3- H 12 36.3 17.6 35.6 19.1 1.1 -- -- -- + 36. BD ( 1) C 3- H 13 143.6 17.7 144.4 19.2 1.1 -- -- -- + 37. BD ( 1) C 4- C 5 90.0 223.9 90.0 221.6 2.3 90.0 48.5 4.6 + 40. BD ( 1) C 5- C 6 90.0 172.1 90.0 169.7 2.4 90.0 353.4 1.3 + 41. BD ( 1) C 5- C 11 90.0 292.2 90.0 290.6 1.5 90.0 113.6 1.5 + 42. BD ( 2) C 5- C 11 90.0 292.2 179.9 77.4 90.1 0.1 334.7 90.1 + 43. BD ( 1) C 6- C 7 90.0 233.9 90.0 231.9 2.1 90.0 56.4 2.5 + 44. BD ( 2) C 6- C 7 90.0 233.9 179.8 112.2 90.1 179.8 175.8 90.1 + 47. BD ( 1) C 7- C 9 90.0 292.0 90.0 289.6 2.4 90.0 114.0 2.0 + 48. BD ( 1) C 9- C 10 90.0 352.7 -- -- -- 90.0 174.0 1.3 + 49. BD ( 2) C 9- C 10 90.0 352.7 179.8 236.8 90.1 0.2 292.6 90.1 + 51. BD ( 1) C 10- C 11 90.0 54.0 90.0 52.7 1.3 90.0 236.0 2.1 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 1. CR ( 1) O 1 77. RY ( 2) O 1 0.92 21.13 0.124 + 4. CR ( 1) C 4 96. RY ( 4) C 4 0.51 11.46 0.068 + 20. CR (13)Br 8 111. RY ( 3)Br 8 0.91 3.90 0.053 + 25. LP ( 1) O 1 55. BD*( 1) C 2- C 3 1.58 1.07 0.037 + 25. LP ( 1) O 1 56. BD*( 1) C 2- C 11 1.97 1.17 0.043 + 25. LP ( 1) O 1 85. RY ( 1) C 2 13.78 1.62 0.134 + 26. LP ( 2) O 1 55. BD*( 1) C 2- C 3 32.37 0.76 0.140 + 26. LP ( 2) O 1 56. BD*( 1) C 2- C 11 27.08 0.86 0.136 + 26. LP ( 2) O 1 57. BD*( 1) C 3- C 4 0.55 0.76 0.018 + 27. LP ( 1)Br 8 106. RY ( 2) C 7 0.81 2.12 0.037 + 28. LP ( 2)Br 8 66. BD*( 1) C 6- C 7 3.06 1.01 0.050 + 28. LP ( 2)Br 8 70. BD*( 1) C 7- C 9 3.09 1.00 0.050 + 28. LP ( 2)Br 8 105. RY ( 1) C 7 1.20 1.46 0.037 + 29. LP ( 3)Br 8 67. BD*( 2) C 6- C 7 16.51 0.40 0.073 + 30. BD ( 1) O 1- C 2 56. BD*( 1) C 2- C 11 0.68 1.55 0.029 + 31. BD ( 2) O 1- C 2 58. BD*( 1) C 3- H 12 0.88 0.99 0.026 + 31. BD ( 2) O 1- C 2 59. BD*( 1) C 3- H 13 0.88 0.99 0.026 + 31. BD ( 2) O 1- C 2 65. BD*( 2) C 5- C 11 6.42 0.52 0.052 + 32. BD ( 1) C 2- C 3 58. BD*( 1) C 3- H 12 0.57 1.17 0.023 + 32. BD ( 1) C 2- C 3 59. BD*( 1) C 3- H 13 0.57 1.17 0.023 + 32. BD ( 1) C 2- C 3 60. BD*( 1) C 4- C 5 1.40 1.12 0.035 + 32. BD ( 1) C 2- C 3 74. BD*( 1) C 10- C 11 2.83 1.32 0.055 + 32. BD ( 1) C 2- C 3 76. RY ( 1) O 1 1.47 2.42 0.053 + 32. BD ( 1) C 2- C 3 95. RY ( 3) C 4 0.62 1.60 0.028 + 32. BD ( 1) C 2- C 3 126. RY ( 1) C 11 0.61 2.05 0.032 + 32. BD ( 1) C 2- C 3 127. RY ( 2) C 11 0.92 2.09 0.039 + 33. BD ( 1) C 2- C 11 57. BD*( 1) C 3- C 4 0.62 1.10 0.023 + 33. BD ( 1) C 2- C 11 60. BD*( 1) C 4- C 5 0.79 1.15 0.027 + 33. BD ( 1) C 2- C 11 63. BD*( 1) C 5- C 6 2.43 1.35 0.051 + 33. BD ( 1) C 2- C 11 64. BD*( 1) C 5- C 11 2.36 1.35 0.050 + 33. BD ( 1) C 2- C 11 71. BD*( 1) C 9- C 10 1.32 1.34 0.038 + 33. BD ( 1) C 2- C 11 74. BD*( 1) C 10- C 11 2.90 1.36 0.056 + 33. BD ( 1) C 2- C 11 76. RY ( 1) O 1 0.83 2.45 0.040 + 33. BD ( 1) C 2- C 11 89. RY ( 1) C 3 0.88 1.73 0.035 + 33. BD ( 1) C 2- C 11 97. RY ( 1) C 5 1.85 2.19 0.057 + 33. BD ( 1) C 2- C 11 122. RY ( 1) C 10 2.08 2.04 0.058 + 34. BD ( 1) C 3- C 4 53. BD*( 1) O 1- C 2 3.32 1.30 0.059 + 34. BD ( 1) C 3- C 4 56. BD*( 1) C 2- C 11 0.56 1.15 0.023 + 34. BD ( 1) C 3- C 4 58. BD*( 1) C 3- H 12 0.61 1.15 0.024 + 34. BD ( 1) C 3- C 4 59. BD*( 1) C 3- H 13 0.61 1.15 0.024 + 34. BD ( 1) C 3- C 4 60. BD*( 1) C 4- C 5 0.78 1.10 0.026 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 4- H 14 0.63 1.14 0.024 + 34. BD ( 1) C 3- C 4 62. BD*( 1) C 4- H 15 0.63 1.14 0.024 + 34. BD ( 1) C 3- C 4 63. BD*( 1) C 5- C 6 2.90 1.29 0.055 + 34. BD ( 1) C 3- C 4 64. BD*( 1) C 5- C 11 0.62 1.29 0.025 + 34. BD ( 1) C 3- C 4 86. RY ( 2) C 2 0.64 1.75 0.030 + 34. BD ( 1) C 3- C 4 98. RY ( 2) C 5 0.61 1.87 0.030 + 35. BD ( 1) C 3- H 12 54. BD*( 2) O 1- C 2 5.90 0.65 0.055 + 35. BD ( 1) C 3- H 12 56. BD*( 1) C 2- C 11 0.63 1.10 0.023 + 35. BD ( 1) C 3- H 12 61. BD*( 1) C 4- H 14 0.57 1.09 0.022 + 35. BD ( 1) C 3- H 12 62. BD*( 1) C 4- H 15 0.58 1.09 0.022 + 35. BD ( 1) C 3- H 12 88. RY ( 4) C 2 0.50 1.49 0.024 + 35. BD ( 1) C 3- H 12 94. RY ( 2) C 4 0.62 1.68 0.029 + 36. BD ( 1) C 3- H 13 54. BD*( 2) O 1- C 2 5.89 0.65 0.055 + 36. BD ( 1) C 3- H 13 56. BD*( 1) C 2- C 11 0.63 1.10 0.024 + 36. BD ( 1) C 3- H 13 61. BD*( 1) C 4- H 14 0.58 1.09 0.022 + 36. BD ( 1) C 3- H 13 62. BD*( 1) C 4- H 15 0.57 1.09 0.022 + 36. BD ( 1) C 3- H 13 88. RY ( 4) C 2 0.50 1.49 0.024 + 36. BD ( 1) C 3- H 13 94. RY ( 2) C 4 0.62 1.68 0.029 + 37. BD ( 1) C 4- C 5 55. BD*( 1) C 2- C 3 1.44 1.07 0.035 + 37. BD ( 1) C 4- C 5 56. BD*( 1) C 2- C 11 0.94 1.17 0.030 + 37. BD ( 1) C 4- C 5 57. BD*( 1) C 3- C 4 0.68 1.07 0.024 + 37. BD ( 1) C 4- C 5 61. BD*( 1) C 4- H 14 0.67 1.16 0.025 + 37. BD ( 1) C 4- C 5 62. BD*( 1) C 4- H 15 0.67 1.16 0.025 + 37. BD ( 1) C 4- C 5 63. BD*( 1) C 5- C 6 2.55 1.31 0.052 + 37. BD ( 1) C 4- C 5 64. BD*( 1) C 5- C 11 2.18 1.31 0.048 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 6- C 7 1.44 1.28 0.038 + 37. BD ( 1) C 4- C 5 74. BD*( 1) C 10- C 11 2.89 1.32 0.055 + 37. BD ( 1) C 4- C 5 101. RY ( 1) C 6 1.91 1.97 0.055 + 37. BD ( 1) C 4- C 5 126. RY ( 1) C 11 1.27 2.05 0.046 + 38. BD ( 1) C 4- H 14 58. BD*( 1) C 3- H 12 0.58 1.10 0.023 + 38. BD ( 1) C 4- H 14 59. BD*( 1) C 3- H 13 0.54 1.10 0.022 + 38. BD ( 1) C 4- H 14 60. BD*( 1) C 4- C 5 0.51 1.05 0.021 + 38. BD ( 1) C 4- H 14 64. BD*( 1) C 5- C 11 0.66 1.24 0.025 + 38. BD ( 1) C 4- H 14 65. BD*( 2) C 5- C 11 4.65 0.64 0.049 + 38. BD ( 1) C 4- H 14 90. RY ( 2) C 3 0.60 1.67 0.028 + 38. BD ( 1) C 4- H 14 99. RY ( 3) C 5 0.62 1.56 0.028 + 39. BD ( 1) C 4- H 15 58. BD*( 1) C 3- H 12 0.54 1.10 0.022 + 39. BD ( 1) C 4- H 15 59. BD*( 1) C 3- H 13 0.58 1.10 0.023 + 39. BD ( 1) C 4- H 15 60. BD*( 1) C 4- C 5 0.51 1.05 0.021 + 39. BD ( 1) C 4- H 15 64. BD*( 1) C 5- C 11 0.66 1.24 0.025 + 39. BD ( 1) C 4- H 15 65. BD*( 2) C 5- C 11 4.65 0.64 0.049 + 39. BD ( 1) C 4- H 15 90. RY ( 2) C 3 0.60 1.67 0.028 + 39. BD ( 1) C 4- H 15 99. RY ( 3) C 5 0.62 1.56 0.028 + 40. BD ( 1) C 5- C 6 56. BD*( 1) C 2- C 11 1.57 1.24 0.039 + 40. BD ( 1) C 5- C 6 60. BD*( 1) C 4- C 5 2.48 1.19 0.049 + 40. BD ( 1) C 5- C 6 64. BD*( 1) C 5- C 11 4.17 1.38 0.068 + 40. BD ( 1) C 5- C 6 66. BD*( 1) C 6- C 7 3.12 1.35 0.058 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 6- H 16 1.96 1.27 0.045 + 40. BD ( 1) C 5- C 6 69. BD*( 1) C 7-Br 8 3.52 0.88 0.050 + 40. BD ( 1) C 5- C 6 93. RY ( 1) C 4 0.91 1.69 0.035 + 40. BD ( 1) C 5- C 6 105. RY ( 1) C 7 1.97 1.80 0.053 + 40. BD ( 1) C 5- C 6 106. RY ( 2) C 7 0.86 2.07 0.038 + 40. BD ( 1) C 5- C 6 127. RY ( 2) C 11 1.97 2.16 0.058 + 41. BD ( 1) C 5- C 11 53. BD*( 1) O 1- C 2 2.36 1.38 0.051 + 41. BD ( 1) C 5- C 11 56. BD*( 1) C 2- C 11 2.04 1.23 0.045 + 41. BD ( 1) C 5- C 11 57. BD*( 1) C 3- C 4 0.65 1.13 0.024 + 41. BD ( 1) C 5- C 11 60. BD*( 1) C 4- C 5 1.96 1.18 0.043 + 41. BD ( 1) C 5- C 11 63. BD*( 1) C 5- C 6 4.02 1.37 0.066 + 41. BD ( 1) C 5- C 11 68. BD*( 1) C 6- H 16 2.09 1.26 0.046 + 41. BD ( 1) C 5- C 11 74. BD*( 1) C 10- C 11 4.73 1.38 0.072 + 41. BD ( 1) C 5- C 11 75. BD*( 1) C 10- H 18 1.67 1.27 0.041 + 41. BD ( 1) C 5- C 11 86. RY ( 2) C 2 1.26 1.83 0.043 + 41. BD ( 1) C 5- C 11 87. RY ( 3) C 2 0.55 1.65 0.027 + 41. BD ( 1) C 5- C 11 93. RY ( 1) C 4 0.79 1.68 0.033 + 41. BD ( 1) C 5- C 11 102. RY ( 2) C 6 2.01 1.71 0.052 + 41. BD ( 1) C 5- C 11 122. RY ( 1) C 10 1.51 2.06 0.050 + 41. BD ( 1) C 5- C 11 123. RY ( 2) C 10 0.65 1.71 0.030 + 42. BD ( 2) C 5- C 11 54. BD*( 2) O 1- C 2 30.22 0.40 0.098 + 42. BD ( 2) C 5- C 11 61. BD*( 1) C 4- H 14 2.99 0.84 0.045 + 42. BD ( 2) C 5- C 11 62. BD*( 1) C 4- H 15 2.98 0.84 0.045 + 42. BD ( 2) C 5- C 11 67. BD*( 2) C 6- C 7 33.80 0.36 0.098 + 42. BD ( 2) C 5- C 11 72. BD*( 2) C 9- C 10 36.36 0.39 0.106 + 42. BD ( 2) C 5- C 11 104. RY ( 4) C 6 0.96 1.25 0.031 + 42. BD ( 2) C 5- C 11 125. RY ( 4) C 10 1.23 1.25 0.035 + 43. BD ( 1) C 6- C 7 60. BD*( 1) C 4- C 5 2.97 1.21 0.054 + 43. BD ( 1) C 6- C 7 63. BD*( 1) C 5- C 6 3.06 1.40 0.058 + 43. BD ( 1) C 6- C 7 68. BD*( 1) C 6- H 16 1.98 1.29 0.045 + 43. BD ( 1) C 6- C 7 70. BD*( 1) C 7- C 9 3.59 1.37 0.062 + 43. BD ( 1) C 6- C 7 73. BD*( 1) C 9- H 17 1.50 1.30 0.039 + 43. BD ( 1) C 6- C 7 97. RY ( 1) C 5 0.96 2.25 0.041 + 43. BD ( 1) C 6- C 7 98. RY ( 2) C 5 1.98 1.98 0.056 + 43. BD ( 1) C 6- C 7 118. RY ( 1) C 9 1.30 2.07 0.046 + 43. BD ( 1) C 6- C 7 119. RY ( 2) C 9 0.84 1.75 0.034 + 44. BD ( 2) C 6- C 7 65. BD*( 2) C 5- C 11 35.99 0.41 0.108 + 44. BD ( 2) C 6- C 7 72. BD*( 2) C 9- C 10 28.97 0.41 0.097 + 44. BD ( 2) C 6- C 7 99. RY ( 3) C 5 0.51 1.33 0.023 + 44. BD ( 2) C 6- C 7 109. RY ( 1)Br 8 1.42 1.01 0.034 + 44. BD ( 2) C 6- C 7 121. RY ( 4) C 9 1.16 1.27 0.034 + 45. BD ( 1) C 6- H 16 63. BD*( 1) C 5- C 6 1.27 1.26 0.036 + 45. BD ( 1) C 6- H 16 64. BD*( 1) C 5- C 11 2.73 1.26 0.052 + 45. BD ( 1) C 6- H 16 66. BD*( 1) C 6- C 7 1.01 1.23 0.031 + 45. BD ( 1) C 6- H 16 69. BD*( 1) C 7-Br 8 0.82 0.76 0.022 + 45. BD ( 1) C 6- H 16 70. BD*( 1) C 7- C 9 2.67 1.22 0.051 + 45. BD ( 1) C 6- H 16 97. RY ( 1) C 5 1.81 2.10 0.055 + 45. BD ( 1) C 6- H 16 106. RY ( 2) C 7 1.66 1.94 0.051 + 46. BD ( 1) C 7-Br 8 63. BD*( 1) C 5- C 6 2.27 1.31 0.049 + 46. BD ( 1) C 7-Br 8 71. BD*( 1) C 9- C 10 2.20 1.31 0.048 + 46. BD ( 1) C 7-Br 8 101. RY ( 1) C 6 2.45 1.97 0.062 + 46. BD ( 1) C 7-Br 8 118. RY ( 1) C 9 2.46 1.98 0.062 + 47. BD ( 1) C 7- C 9 66. BD*( 1) C 6- C 7 3.62 1.37 0.063 + 47. BD ( 1) C 7- C 9 68. BD*( 1) C 6- H 16 1.68 1.29 0.042 + 47. BD ( 1) C 7- C 9 71. BD*( 1) C 9- C 10 2.53 1.40 0.053 + 47. BD ( 1) C 7- C 9 73. BD*( 1) C 9- H 17 1.84 1.30 0.044 + 47. BD ( 1) C 7- C 9 75. BD*( 1) C 10- H 18 1.64 1.30 0.041 + 47. BD ( 1) C 7- C 9 101. RY ( 1) C 6 1.26 2.06 0.045 + 47. BD ( 1) C 7- C 9 102. RY ( 2) C 6 0.83 1.74 0.034 + 47. BD ( 1) C 7- C 9 123. RY ( 2) C 10 2.37 1.74 0.057 + 48. BD ( 1) C 9- C 10 56. BD*( 1) C 2- C 11 3.02 1.24 0.055 + 48. BD ( 1) C 9- C 10 69. BD*( 1) C 7-Br 8 3.57 0.88 0.050 + 48. BD ( 1) C 9- C 10 70. BD*( 1) C 7- C 9 2.84 1.34 0.055 + 48. BD ( 1) C 9- C 10 73. BD*( 1) C 9- H 17 1.67 1.28 0.041 + 48. BD ( 1) C 9- C 10 74. BD*( 1) C 10- C 11 2.99 1.39 0.057 + 48. BD ( 1) C 9- C 10 75. BD*( 1) C 10- H 18 1.54 1.28 0.040 + 48. BD ( 1) C 9- C 10 105. RY ( 1) C 7 1.74 1.80 0.050 + 48. BD ( 1) C 9- C 10 106. RY ( 2) C 7 0.94 2.06 0.039 + 48. BD ( 1) C 9- C 10 126. RY ( 1) C 11 2.43 2.12 0.064 + 49. BD ( 2) C 9- C 10 65. BD*( 2) C 5- C 11 32.13 0.39 0.100 + 49. BD ( 2) C 9- C 10 67. BD*( 2) C 6- C 7 38.60 0.36 0.106 + 49. BD ( 2) C 9- C 10 107. RY ( 3) C 7 0.52 1.26 0.023 + 49. BD ( 2) C 9- C 10 129. RY ( 4) C 11 0.62 1.32 0.026 + 50. BD ( 1) C 9- H 17 66. BD*( 1) C 6- C 7 2.73 1.23 0.052 + 50. BD ( 1) C 9- H 17 69. BD*( 1) C 7-Br 8 0.83 0.76 0.022 + 50. BD ( 1) C 9- H 17 70. BD*( 1) C 7- C 9 0.92 1.22 0.030 + 50. BD ( 1) C 9- H 17 71. BD*( 1) C 9- C 10 1.06 1.26 0.033 + 50. BD ( 1) C 9- H 17 74. BD*( 1) C 10- C 11 2.44 1.27 0.050 + 50. BD ( 1) C 9- H 17 106. RY ( 2) C 7 1.55 1.94 0.049 + 50. BD ( 1) C 9- H 17 122. RY ( 1) C 10 1.39 1.95 0.046 + 51. BD ( 1) C 10- C 11 56. BD*( 1) C 2- C 11 3.18 1.24 0.056 + 51. BD ( 1) C 10- C 11 60. BD*( 1) C 4- C 5 1.53 1.18 0.038 + 51. BD ( 1) C 10- C 11 64. BD*( 1) C 5- C 11 4.83 1.38 0.073 + 51. BD ( 1) C 10- C 11 71. BD*( 1) C 9- C 10 2.63 1.37 0.054 + 51. BD ( 1) C 10- C 11 73. BD*( 1) C 9- H 17 1.82 1.28 0.043 + 51. BD ( 1) C 10- C 11 75. BD*( 1) C 10- H 18 1.74 1.28 0.042 + 51. BD ( 1) C 10- C 11 85. RY ( 1) C 2 1.91 1.69 0.051 + 51. BD ( 1) C 10- C 11 97. RY ( 1) C 5 0.86 2.22 0.039 + 51. BD ( 1) C 10- C 11 98. RY ( 2) C 5 1.14 1.95 0.042 + 51. BD ( 1) C 10- C 11 119. RY ( 2) C 9 2.18 1.73 0.055 + 52. BD ( 1) C 10- H 18 56. BD*( 1) C 2- C 11 0.56 1.11 0.022 + 52. BD ( 1) C 10- H 18 64. BD*( 1) C 5- C 11 3.35 1.26 0.058 + 52. BD ( 1) C 10- H 18 70. BD*( 1) C 7- C 9 2.75 1.22 0.052 + 52. BD ( 1) C 10- H 18 71. BD*( 1) C 9- C 10 0.94 1.25 0.031 + 52. BD ( 1) C 10- H 18 74. BD*( 1) C 10- C 11 1.15 1.26 0.034 + 52. BD ( 1) C 10- H 18 118. RY ( 1) C 9 1.37 1.92 0.046 + 52. BD ( 1) C 10- H 18 126. RY ( 1) C 11 1.04 2.00 0.041 + 52. BD ( 1) C 10- H 18 127. RY ( 2) C 11 0.79 2.03 0.036 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99989 -19.13783 77(g) + 2. CR ( 1) C 2 1.99987 -10.32352 + 3. CR ( 1) C 3 1.99977 -10.24403 + 4. CR ( 1) C 4 1.99976 -10.25424 96(g) + 5. CR ( 1) C 5 1.99990 -10.26634 + 6. CR ( 1) C 6 1.99984 -10.25748 + 7. CR ( 1) C 7 1.99989 -10.30760 + 8. CR ( 1)Br 8 2.00000 -21.13827 + 9. CR ( 2)Br 8 2.00000 -450.77332 + 10. CR ( 3)Br 8 1.99999 -79.72950 + 11. CR ( 4)Br 8 2.00000 -7.17139 + 12. CR ( 5)Br 8 1.99999 -55.68832 + 13. CR ( 6)Br 8 2.00000 -7.15692 + 14. CR ( 7)Br 8 1.99999 -55.68473 + 15. CR ( 8)Br 8 2.00000 -7.15701 + 16. CR ( 9)Br 8 2.00000 -55.68471 + 17. CR (10)Br 8 1.99968 -2.77987 + 18. CR (11)Br 8 1.99987 -2.77999 + 19. CR (12)Br 8 1.99999 -2.76866 + 20. CR (13)Br 8 1.99943 -2.78009 111(g) + 21. CR (14)Br 8 1.99980 -2.77253 + 22. CR ( 1) C 9 1.99986 -10.25576 + 23. CR ( 1) C 10 1.99983 -10.25690 + 24. CR ( 1) C 11 1.99990 -10.24649 + 25. LP ( 1) O 1 1.98088 -0.63728 85(v),56(v),55(v) + 26. LP ( 2) O 1 1.86995 -0.32561 55(v),56(v),57(r) + 27. LP ( 1)Br 8 1.99726 -0.76524 106(v) + 28. LP ( 2)Br 8 1.98181 -0.36874 70(v),66(v),105(v) + 29. LP ( 3)Br 8 1.93874 -0.36354 67(v) + 30. BD ( 1) O 1- C 2 1.99793 -1.01378 56(g) + 31. BD ( 2) O 1- C 2 1.98012 -0.45637 65(v),58(v),59(v) + 32. BD ( 1) C 2- C 3 1.98690 -0.63997 74(v),76(v),60(v),127(v) + 95(v),126(v),59(g),58(g) + 33. BD ( 1) C 2- C 11 1.97933 -0.67369 74(g),63(v),64(g),122(v) + 97(v),71(v),89(v),76(v) + 60(v),57(v) + 34. BD ( 1) C 3- C 4 1.98567 -0.61847 53(v),63(v),60(g),86(v) + 61(g),62(g),64(v),59(g) + 58(g),98(v),56(v) + 35. BD ( 1) C 3- H 12 1.97477 -0.56846 54(v),56(v),94(v),62(v) + 61(v),88(v) + 36. BD ( 1) C 3- H 13 1.97479 -0.56845 54(v),56(v),94(v),61(v) + 62(v),88(v) + 37. BD ( 1) C 4- C 5 1.97643 -0.63786 74(v),63(g),64(g),101(v) + 66(v),55(v),126(v),56(v) + 57(g),61(g),62(g) + 38. BD ( 1) C 4- H 14 1.97829 -0.57030 65(v),64(v),99(v),90(v) + 58(v),59(v),60(g) + 39. BD ( 1) C 4- H 15 1.97828 -0.57029 65(v),64(v),99(v),90(v) + 59(v),58(v),60(g) + 40. BD ( 1) C 5- C 6 1.97065 -0.71034 64(g),69(v),66(g),60(g) + 105(v),127(v),68(g),56(v) + 93(v),106(v) + 41. BD ( 1) C 5- C 11 1.96699 -0.69865 74(g),63(g),53(v),68(v) + 56(g),102(v),60(g),75(v) + 122(v),86(v),93(v),123(v) + 57(v),87(v) + 42. BD ( 2) C 5- C 11 1.62632 -0.31860 72(v),67(v),54(v),61(v) + 62(v),125(v),104(v) + 43. BD ( 1) C 6- C 7 1.97980 -0.73066 70(g),63(g),60(v),98(v) + 68(g),73(v),118(v),97(v) + 119(v) + 44. BD ( 2) C 6- C 7 1.68344 -0.34060 65(v),72(v),109(v),121(v) + 99(v) + 45. BD ( 1) C 6- H 16 1.98186 -0.58850 64(v),70(v),97(v),106(v) + 63(g),66(g),69(v) + 46. BD ( 1) C 7-Br 8 1.98751 -0.64010 118(v),101(v),63(v),71(v) + 47. BD ( 1) C 7- C 9 1.98102 -0.72933 66(g),71(g),123(v),73(g) + 68(v),75(v),101(v),102(v) + 48. BD ( 1) C 9- C 10 1.97441 -0.70665 69(v),56(v),74(g),70(g) + 126(v),105(v),73(g),75(g) + 106(v) + 49. BD ( 2) C 9- C 10 1.66629 -0.32360 67(v),65(v),129(v),107(v) + 50. BD ( 1) C 9- H 17 1.98256 -0.58652 66(v),74(v),106(v),122(v) + 71(g),70(g),69(v) + 51. BD ( 1) C 10- C 11 1.97382 -0.70379 64(g),56(g),71(g),119(v) + 85(v),73(v),75(g),60(v) + 98(v),97(v) + 52. BD ( 1) C 10- H 18 1.98205 -0.58201 64(v),70(v),118(v),74(g) + 126(v),71(g),127(v),56(v) + ------ non-Lewis ---------------------------------- + 53. BD*( 1) O 1- C 2 0.00820 0.68432 + 54. BD*( 2) O 1- C 2 0.12218 0.08243 + 55. BD*( 1) C 2- C 3 0.07229 0.43066 + 56. BD*( 1) C 2- C 11 0.07081 0.53178 + 57. BD*( 1) C 3- C 4 0.00772 0.42953 + 58. BD*( 1) C 3- H 12 0.00662 0.52982 + 59. BD*( 1) C 3- H 13 0.00662 0.52980 + 60. BD*( 1) C 4- C 5 0.02341 0.48119 + 61. BD*( 1) C 4- H 14 0.00978 0.52628 + 62. BD*( 1) C 4- H 15 0.00978 0.52628 + 63. BD*( 1) C 5- C 6 0.02297 0.67413 + 64. BD*( 1) C 5- C 11 0.02600 0.67353 + 65. BD*( 2) C 5- C 11 0.36699 0.06813 + 66. BD*( 1) C 6- C 7 0.02131 0.64283 + 67. BD*( 2) C 6- C 7 0.37092 0.04118 + 68. BD*( 1) C 6- H 16 0.01270 0.56203 + 69. BD*( 1) C 7-Br 8 0.02364 0.17327 + 70. BD*( 1) C 7- C 9 0.02190 0.63507 + 71. BD*( 1) C 9- C 10 0.01475 0.66914 + 72. BD*( 2) C 9- C 10 0.29012 0.06670 + 73. BD*( 1) C 9- H 17 0.01123 0.57125 + 74. BD*( 1) C 10- C 11 0.02234 0.68239 + 75. BD*( 1) C 10- H 18 0.01333 0.57381 + 76. RY ( 1) O 1 0.00170 1.78110 + 77. RY ( 2) O 1 0.00054 1.99252 + 78. RY ( 3) O 1 0.00014 1.67053 + 79. RY ( 4) O 1 0.00005 2.46848 + 80. RY ( 5) O 1 0.00002 2.15225 + 81. RY ( 6) O 1 0.00001 1.95041 + 82. RY ( 7) O 1 0.00001 1.99152 + 83. RY ( 8) O 1 0.00000 1.88419 + 84. RY ( 9) O 1 0.00000 1.85299 + 85. RY ( 1) C 2 0.01620 0.98653 + 86. RY ( 2) C 2 0.00495 1.13036 + 87. RY ( 3) C 2 0.00126 0.95023 + 88. RY ( 4) C 2 0.00096 0.92453 + 89. RY ( 1) C 3 0.00201 1.05504 + 90. RY ( 2) C 3 0.00120 1.10066 + 91. RY ( 3) C 3 0.00063 1.01080 + 92. RY ( 4) C 3 0.00037 1.12630 + 93. RY ( 1) C 4 0.00192 0.98289 + 94. RY ( 2) C 4 0.00116 1.10893 + 95. RY ( 3) C 4 0.00097 0.95702 + 96. RY ( 4) C 4 0.00024 1.20364 + 97. RY ( 1) C 5 0.00433 1.51470 + 98. RY ( 2) C 5 0.00325 1.24845 + 99. RY ( 3) C 5 0.00093 0.98902 + 100. RY ( 4) C 5 0.00065 0.76703 + 101. RY ( 1) C 6 0.00564 1.32779 + 102. RY ( 2) C 6 0.00366 1.00858 + 103. RY ( 3) C 6 0.00058 0.71476 + 104. RY ( 4) C 6 0.00032 0.92677 + 105. RY ( 1) C 7 0.00645 1.09013 + 106. RY ( 2) C 7 0.00511 1.35645 + 107. RY ( 3) C 7 0.00079 0.93743 + 108. RY ( 4) C 7 0.00038 0.71061 + 109. RY ( 1)Br 8 0.00194 0.67401 + 110. RY ( 2)Br 8 0.00097 0.74023 + 111. RY ( 3)Br 8 0.00059 1.11705 + 112. RY ( 4)Br 8 0.00024 0.80360 + 113. RY ( 5)Br 8 0.00010 0.93262 + 114. RY ( 6)Br 8 0.00005 0.64081 + 115. RY ( 7)Br 8 0.00003 0.66861 + 116. RY ( 8)Br 8 0.00002 0.76197 + 117. RY ( 9)Br 8 0.00001 0.71261 + 118. RY ( 1) C 9 0.00536 1.33672 + 119. RY ( 2) C 9 0.00325 1.02348 + 120. RY ( 3) C 9 0.00043 0.72111 + 121. RY ( 4) C 9 0.00031 0.92561 + 122. RY ( 1) C 10 0.00552 1.36624 + 123. RY ( 2) C 10 0.00364 1.01456 + 124. RY ( 3) C 10 0.00037 0.72652 + 125. RY ( 4) C 10 0.00021 0.92753 + 126. RY ( 1) C 11 0.00446 1.41493 + 127. RY ( 2) C 11 0.00398 1.44539 + 128. RY ( 3) C 11 0.00115 0.80938 + 129. RY ( 4) C 11 0.00029 0.99931 + 130. RY ( 1) H 12 0.00134 0.60848 + 131. RY ( 1) H 13 0.00134 0.60849 + 132. RY ( 1) H 14 0.00103 0.60543 + 133. RY ( 1) H 15 0.00103 0.60545 + 134. RY ( 1) H 16 0.00124 0.61284 + 135. RY ( 1) H 17 0.00118 0.60893 + 136. RY ( 1) H 18 0.00273 0.61844 + ------------------------------- + Total Lewis 102.33514 ( 98.3992%) + Valence non-Lewis 1.55560 ( 1.4958%) + Rydberg non-Lewis 0.10926 ( 0.1051%) + ------------------------------- + Total unit 1 104.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 8 3 END + BOND D 1 2 S 2 3 S 2 11 S 3 4 S 3 12 S 3 13 S 4 5 S 4 14 S 4 15 S 5 6 D 5 11 + D 6 7 S 6 16 S 7 8 S 7 9 D 9 10 S 9 17 S 10 11 S 10 18 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -21.13827 8. CR ( 1)Br 8 + 2. 2.00000 -450.77332 9. CR ( 2)Br 8 + 3. 2.00000 -7.17139 11. CR ( 4)Br 8 + 4. 2.00000 -7.15692 13. CR ( 6)Br 8 + 5. 2.00000 -7.15701 15. CR ( 8)Br 8 + 6. 2.00000 -55.68471 16. CR ( 9)Br 8 + 7. 1.99999 -55.68473 14. CR ( 7)Br 8 + 8. 1.99999 -2.76866 19. CR (12)Br 8 + 9. 1.99999 -79.72950 10. CR ( 3)Br 8 + 10. 1.99999 -55.68832 12. CR ( 5)Br 8 + 11. 1.99990 -10.26634 5. CR ( 1) C 5 + 12. 1.99990 -10.24649 24. CR ( 1) C 11 + 13. 1.99989 -19.13783 1. CR ( 1) O 1 + 14. 1.99989 -10.30760 7. CR ( 1) C 7 + 15. 1.99987 -2.77999 18. CR (11)Br 8 + 16. 1.99987 -10.32352 2. CR ( 1) C 2 + 17. 1.99986 -10.25576 22. CR ( 1) C 9 + 18. 1.99984 -10.25748 6. CR ( 1) C 6 + 19. 1.99983 -10.25690 23. CR ( 1) C 10 + 20. 1.99980 -2.77253 21. CR (14)Br 8 + 21. 1.99977 -10.24403 3. CR ( 1) C 3 + 22. 1.99976 -10.25424 4. CR ( 1) C 4 + 23. 1.99968 -2.77987 17. CR (10)Br 8 + 24. 1.99943 -2.78009 20. CR (13)Br 8 + 25. 1.99793 -1.01378 30. BD ( 1) O 1- C 2 + 26. 1.99726 -0.76524 27. LP ( 1)Br 8 + 27. 1.98751 -0.64010 46. BD ( 1) C 7-Br 8 + 28. 1.98690 -0.63997 32. BD ( 1) C 2- C 3 + 29. 1.98567 -0.61847 34. BD ( 1) C 3- C 4 + 30. 1.98256 -0.58652 50. BD ( 1) C 9- H 17 + 31. 1.98205 -0.58201 52. BD ( 1) C 10- H 18 + 32. 1.98186 -0.58850 45. BD ( 1) C 6- H 16 + 33. 1.98181 -0.36874 28. LP ( 2)Br 8 + 34. 1.98102 -0.72933 47. BD ( 1) C 7- C 9 + 35. 1.98088 -0.63728 25. LP ( 1) O 1 + 36. 1.98012 -0.45637 31. BD ( 2) O 1- C 2 + 37. 1.97980 -0.73066 43. BD ( 1) C 6- C 7 + 38. 1.97933 -0.67369 33. BD ( 1) C 2- C 11 + 39. 1.97829 -0.57030 38. BD ( 1) C 4- H 14 + 40. 1.97828 -0.57029 39. BD ( 1) C 4- H 15 + 41. 1.97643 -0.63786 37. BD ( 1) C 4- C 5 + 42. 1.97479 -0.56845 36. BD ( 1) C 3- H 13 + 43. 1.97477 -0.56846 35. BD ( 1) C 3- H 12 + 44. 1.97441 -0.70665 48. BD ( 1) C 9- C 10 + 45. 1.97382 -0.70379 51. BD ( 1) C 10- C 11 + 46. 1.97065 -0.71034 40. BD ( 1) C 5- C 6 + 47. 1.96699 -0.69865 41. BD ( 1) C 5- C 11 + 48. 1.93874 -0.36354 29. LP ( 3)Br 8 + 49. 1.86995 -0.32561 26. LP ( 2) O 1 + 50. 1.68344 -0.34060 44. BD ( 2) C 6- C 7 + 51. 1.66629 -0.32360 49. BD ( 2) C 9- C 10 + 52. 1.62632 -0.31860 42. BD ( 2) C 5- C 11 + 53. 0.37092 0.04118 67. BD*( 2) C 6- C 7 + 54. 0.36699 0.06813 65. BD*( 2) C 5- C 11 + 55. 0.29012 0.06670 72. BD*( 2) C 9- C 10 + 56. 0.12218 0.08243 54. BD*( 2) O 1- C 2 + 57. 0.07229 0.43066 55. BD*( 1) C 2- C 3 + 58. 0.07081 0.53178 56. BD*( 1) C 2- C 11 + 59. 0.02600 0.67353 64. BD*( 1) C 5- C 11 + 60. 0.02364 0.17327 69. BD*( 1) C 7-Br 8 + 61. 0.02341 0.48119 60. BD*( 1) C 4- C 5 + 62. 0.02297 0.67413 63. BD*( 1) C 5- C 6 + 63. 0.02234 0.68239 74. BD*( 1) C 10- C 11 + 64. 0.02190 0.63507 70. BD*( 1) C 7- C 9 + 65. 0.02131 0.64283 66. BD*( 1) C 6- C 7 + 66. 0.01620 0.98653 85. RY ( 1) C 2 + 67. 0.01475 0.66914 71. BD*( 1) C 9- C 10 + 68. 0.01333 0.57381 75. BD*( 1) C 10- H 18 + 69. 0.01270 0.56203 68. BD*( 1) C 6- H 16 + 70. 0.01123 0.57125 73. BD*( 1) C 9- H 17 + 71. 0.00978 0.52628 61. BD*( 1) C 4- H 14 + 72. 0.00978 0.52628 62. BD*( 1) C 4- H 15 + 73. 0.00820 0.68432 53. BD*( 1) O 1- C 2 + 74. 0.00772 0.42953 57. BD*( 1) C 3- C 4 + 75. 0.00662 0.52980 59. BD*( 1) C 3- H 13 + 76. 0.00662 0.52982 58. BD*( 1) C 3- H 12 + 77. 0.00645 1.09013 105. RY ( 1) C 7 + 78. 0.00564 1.32779 101. RY ( 1) C 6 + 79. 0.00552 1.36624 122. RY ( 1) C 10 + 80. 0.00536 1.33672 118. RY ( 1) C 9 + 81. 0.00511 1.35645 106. RY ( 2) C 7 + 82. 0.00495 1.13036 86. RY ( 2) C 2 + 83. 0.00446 1.41493 126. RY ( 1) C 11 + 84. 0.00433 1.51470 97. RY ( 1) C 5 + 85. 0.00398 1.44539 127. RY ( 2) C 11 + 86. 0.00366 1.00858 102. RY ( 2) C 6 + 87. 0.00364 1.01456 123. RY ( 2) C 10 + 88. 0.00325 1.24845 98. RY ( 2) C 5 + 89. 0.00325 1.02348 119. RY ( 2) C 9 + 90. 0.00273 0.61844 136. RY ( 1) H 18 + 91. 0.00201 1.05504 89. RY ( 1) C 3 + 92. 0.00194 0.67401 109. RY ( 1)Br 8 + 93. 0.00192 0.98289 93. RY ( 1) C 4 + 94. 0.00170 1.78110 76. RY ( 1) O 1 + 95. 0.00134 0.60849 131. RY ( 1) H 13 + 96. 0.00134 0.60848 130. RY ( 1) H 12 + 97. 0.00126 0.95023 87. RY ( 3) C 2 + 98. 0.00124 0.61284 134. RY ( 1) H 16 + 99. 0.00120 1.10066 90. RY ( 2) C 3 + 100. 0.00118 0.60893 135. RY ( 1) H 17 + 101. 0.00116 1.10893 94. RY ( 2) C 4 + 102. 0.00115 0.80938 128. RY ( 3) C 11 + 103. 0.00103 0.60543 132. RY ( 1) H 14 + 104. 0.00103 0.60545 133. RY ( 1) H 15 + 105. 0.00097 0.95702 95. RY ( 3) C 4 + 106. 0.00097 0.74023 110. RY ( 2)Br 8 + 107. 0.00096 0.92453 88. RY ( 4) C 2 + 108. 0.00093 0.98902 99. RY ( 3) C 5 + 109. 0.00079 0.93743 107. RY ( 3) C 7 + 110. 0.00065 0.76703 100. RY ( 4) C 5 + 111. 0.00063 1.01080 91. RY ( 3) C 3 + 112. 0.00059 1.11705 111. RY ( 3)Br 8 + 113. 0.00058 0.71476 103. RY ( 3) C 6 + 114. 0.00054 1.99252 77. RY ( 2) O 1 + 115. 0.00043 0.72111 120. RY ( 3) C 9 + 116. 0.00038 0.71061 108. RY ( 4) C 7 + 117. 0.00037 0.72652 124. RY ( 3) C 10 + 118. 0.00037 1.12630 92. RY ( 4) C 3 + 119. 0.00032 0.92677 104. RY ( 4) C 6 + 120. 0.00031 0.92561 121. RY ( 4) C 9 + 121. 0.00029 0.99931 129. RY ( 4) C 11 + 122. 0.00024 0.80360 112. RY ( 4)Br 8 + 123. 0.00024 1.20364 96. RY ( 4) C 4 + 124. 0.00021 0.92753 125. RY ( 4) C 10 + 125. 0.00014 1.67053 78. RY ( 3) O 1 + 126. 0.00010 0.93262 113. RY ( 5)Br 8 + 127. 0.00005 2.46848 79. RY ( 4) O 1 + 128. 0.00005 0.64081 114. RY ( 6)Br 8 + 129. 0.00003 0.66861 115. RY ( 7)Br 8 + 130. 0.00002 0.76197 116. RY ( 8)Br 8 + 131. 0.00002 2.15225 80. RY ( 5) O 1 + 132. 0.00001 1.95041 81. RY ( 6) O 1 + 133. 0.00001 0.71261 117. RY ( 9)Br 8 + 134. 0.00001 1.99152 82. RY ( 7) O 1 + 135. 0.00000 1.88419 83. RY ( 8) O 1 + 136. 0.00000 1.85299 84. RY ( 9) O 1 + + NBO analysis completed in 0.31 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 609528 words (4.65 MB) + Maximum scratch memory used by G16NBO was 37008 words (0.28 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-792671.EUF" + Read unf file /home/rpaton/opt/midi/Gau-792671.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr31_wb97xd_popncreated by GaussianPrep + NAtoms= 18 NBasis= 136 NBsUse= 136 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 136 LenBuf= 2048 NRI=1 N= 136 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 18496 LenBuf= 2048 NRI=1 N= 136 136 + Store file 10524 Len= 18496. + NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 2048 NRI=1 N= 18 + Recovered energy= -2981.85115077 dipole= -0.172660891000 0.803543217051 -0.000273607908 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1O1\RPATON\25-Sep-2024\0\\# pop + =(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr31_wb97xd_popncreated + by GaussianPrep\\0,1\O,0,3.842615,1.416587,-0.000329\C,0,3.097688,0.4 + 57366,0.000653\C,0,3.509418,-1.037081,-0.000294\C,0,2.186211,-1.853192 + ,-0.000009\C,0,1.091157,-0.79931,0.000184\C,0,-0.283334,-0.989693,0.00 + 016\C,0,-1.102674,0.134998,0.000064\Br,0,-2.98518,-0.095985,-0.000057\ + C,0,-0.578886,1.429614,-0.000022\C,0,0.798184,1.60563,0.000037\C,0,1.6 + 13969,0.484816,0.000197\H,0,4.128357,-1.233764,-0.884401\H,0,4.129134, + -1.234421,0.883112\H,0,2.107155,-2.498401,0.884354\H,0,2.106813,-2.498 + 312,-0.884406\H,0,-0.718975,-1.985078,0.000118\H,0,-1.250565,2.282068, + -0.000088\H,0,1.24804,2.595791,0.00009\\Version=ES64L-G16RevC.01\State + =1-A\HF=-2981.8511508\RMSD=9.684e-09\Dipole=-0.1726608,-0.8035432,0.00 + 02736\Quadrupole=-4.1356687,4.2548958,-0.1192272,-6.9781693,0.0023455, + 0.0014039\PG=C01 [X(C9H7Br1O1)]\\@ + The archive entry for this job was punched. + + + ON A CLEAR DISK YOU CAN SEEK FOREVER. + Job cpu time: 0 days 0 hours 2 minutes 58.3 seconds. + Elapsed time: 0 days 0 hours 0 minutes 7.7 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:31:28 2024. diff --git a/tests/arbr12/midi/fukui/arbr32_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr32_wb97xd_popn.log new file mode 100644 index 0000000..c487d82 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr32_wb97xd_popn.log @@ -0,0 +1,2375 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr32_wb97xd_popn.com + Output=popn/arbr32_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-794226.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 794227. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr32_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr32_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -3.32847 1.9095 -0.2007 + C -2.86178 0.79953 -0.06962 + O -3.69619 -0.28026 -0.00816 + C -3.12721 -1.51855 0.47986 + C -1.85625 -1.88321 -0.289 + C -0.87394 -0.75055 -0.14173 + C 0.50254 -0.9421 -0.13866 + C 1.34824 0.15115 -0.00187 + Br 3.22358 -0.12021 0.01345 + C 0.8397 1.44 0.1251 + C -0.53443 1.6263 0.11286 + C -1.38961 0.53677 -0.01328 + H -3.91578 -2.26173 0.3378 + H -2.91179 -1.42534 1.55404 + H -1.43991 -2.82266 0.09503 + H -2.10693 -2.03519 -1.34923 + H 0.91748 -1.94135 -0.239 + H 1.51365 2.28442 0.22741 + H -0.96831 2.61898 0.19206 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -3.328469 1.909496 -0.200703 + 2 6 0 -2.861784 0.799533 -0.069619 + 3 8 0 -3.696193 -0.280256 -0.008163 + 4 6 0 -3.127210 -1.518547 0.479858 + 5 6 0 -1.856245 -1.883209 -0.289003 + 6 6 0 -0.873943 -0.750549 -0.141729 + 7 6 0 0.502538 -0.942098 -0.138656 + 8 6 0 1.348244 0.151146 -0.001868 + 9 35 0 3.223578 -0.120205 0.013452 + 10 6 0 0.839704 1.440004 0.125097 + 11 6 0 -0.534426 1.626304 0.112862 + 12 6 0 -1.389605 0.536774 -0.013279 + 13 1 0 -3.915778 -2.261730 0.337797 + 14 1 0 -2.911789 -1.425344 1.554043 + 15 1 0 -1.439906 -2.822663 0.095034 + 16 1 0 -2.106930 -2.035188 -1.349227 + 17 1 0 0.917484 -1.941353 -0.239001 + 18 1 0 1.513651 2.284422 0.227411 + 19 1 0 -0.968314 2.618980 0.192060 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.211196 0.000000 + 3 O 2.228745 1.366001 0.000000 + 4 C 3.500735 2.397055 1.447505 0.000000 + 5 C 4.069380 2.873385 2.456367 1.529535 0.000000 + 6 C 3.619947 2.521798 2.864282 2.460367 1.506494 + 7 C 4.776196 3.789025 4.252576 3.726919 2.544042 + 8 C 5.000297 4.260203 5.062854 4.801002 3.806547 + 9 Br 6.862570 6.155034 6.921655 6.519617 5.385561 + 10 C 4.207165 3.761533 4.852980 4.961379 4.299228 + 11 C 2.825809 2.476579 3.694102 4.092347 3.771655 + 12 C 2.383000 1.496505 2.447021 2.736202 2.479938 + 13 H 4.246650 3.263161 2.023399 1.092859 2.185825 + 14 H 3.791294 2.754788 2.089738 1.099530 2.172702 + 15 H 5.103671 3.894759 3.400781 2.166980 1.096994 + 16 H 4.286233 3.200444 2.721028 2.157184 1.100007 + 17 H 5.732244 4.671618 4.909027 4.129779 2.774789 + 18 H 4.875446 4.630071 5.811673 6.005322 5.384425 + 19 H 2.495588 2.638957 3.985848 4.675766 4.614060 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.389748 0.000000 + 8 C 2.402234 1.388925 0.000000 + 9 Br 4.148625 2.846525 1.894926 0.000000 + 10 C 2.793976 2.420260 1.391362 2.851240 0.000000 + 11 C 2.414440 2.781231 2.394515 4.145211 1.386755 + 12 C 1.392698 2.404784 2.764897 4.659806 2.409313 + 13 H 3.430215 4.635726 5.800627 7.460679 6.030148 + 14 H 2.735655 3.841404 4.801464 6.459066 4.932120 + 15 H 2.161025 2.713710 4.077586 5.390549 4.834031 + 16 H 2.151419 3.077280 4.305074 5.825665 4.788867 + 17 H 2.153297 1.086628 2.149497 2.949302 3.401793 + 18 H 3.879165 3.400998 2.151928 2.958354 1.085226 + 19 H 3.387336 3.867047 3.390318 5.010688 2.159490 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.390798 0.000000 + 13 H 5.157610 3.786348 0.000000 + 14 H 4.128125 2.936571 1.785158 0.000000 + 15 H 4.540211 3.361559 2.550200 2.499529 0.000000 + 16 H 4.244643 2.985683 2.483808 3.073871 1.775085 + 17 H 3.867819 3.393335 4.878090 4.259648 2.538814 + 18 H 2.154266 3.397220 7.082258 5.925102 5.901130 + 19 H 1.086249 2.134299 5.703518 4.689206 5.462901 + 16 17 18 19 + 16 H 0.000000 + 17 H 3.223118 0.000000 + 18 H 5.852643 4.293033 0.000000 + 19 H 5.033219 4.953654 2.504661 0.000000 + Stoichiometry C9H7BrO2 + Framework group C1[X(C9H7BrO2)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -3.328469 1.909496 -0.200703 + 2 6 0 -2.861784 0.799533 -0.069619 + 3 8 0 -3.696193 -0.280256 -0.008163 + 4 6 0 -3.127210 -1.518547 0.479858 + 5 6 0 -1.856245 -1.883209 -0.289003 + 6 6 0 -0.873943 -0.750549 -0.141729 + 7 6 0 0.502538 -0.942098 -0.138656 + 8 6 0 1.348244 0.151146 -0.001868 + 9 35 0 3.223578 -0.120206 0.013452 + 10 6 0 0.839704 1.440004 0.125097 + 11 6 0 -0.534426 1.626304 0.112862 + 12 6 0 -1.389605 0.536774 -0.013279 + 13 1 0 -3.915778 -2.261730 0.337797 + 14 1 0 -2.911789 -1.425344 1.554043 + 15 1 0 -1.439906 -2.822663 0.095034 + 16 1 0 -2.106930 -2.035188 -1.349227 + 17 1 0 0.917484 -1.941353 -0.239001 + 18 1 0 1.513651 2.284422 0.227411 + 19 1 0 -0.968314 2.618980 0.192060 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.9360067 0.3197522 0.2773867 + Standard basis: MIDIx (5D, 7F) + There are 154 symmetry adapted cartesian basis functions of A symmetry. + There are 150 symmetry adapted basis functions of A symmetry. + 150 basis functions, 261 primitive gaussians, 154 cartesian basis functions + 56 alpha electrons 56 beta electrons + nuclear repulsion energy 911.7982405851 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 911.7868557675 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 150 RedAO= T EigKep= 1.14D-03 NBF= 150 + NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3056.64616666 A.U. after 16 cycles + NFock= 16 Conv=0.71D-08 -V/T= 2.0025 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.15788 -62.59179 -56.18079 -56.17647 -56.17638 + Alpha occ. eigenvalues -- -19.19593 -19.13349 -10.36662 -10.31103 -10.30749 + Alpha occ. eigenvalues -- -10.27773 -10.26483 -10.26394 -10.26352 -10.26064 + Alpha occ. eigenvalues -- -10.26031 -8.90025 -6.68515 -6.67083 -6.67053 + Alpha occ. eigenvalues -- -2.78823 -2.78315 -2.78310 -2.77118 -2.77114 + Alpha occ. eigenvalues -- -1.20137 -1.12112 -1.01132 -0.94039 -0.91011 + Alpha occ. eigenvalues -- -0.86478 -0.85453 -0.77535 -0.73946 -0.71587 + Alpha occ. eigenvalues -- -0.65610 -0.63706 -0.60585 -0.58775 -0.56000 + Alpha occ. eigenvalues -- -0.54574 -0.53381 -0.52671 -0.51798 -0.51100 + Alpha occ. eigenvalues -- -0.49611 -0.46989 -0.46837 -0.44503 -0.41803 + Alpha occ. eigenvalues -- -0.40089 -0.37340 -0.36952 -0.34855 -0.34666 + Alpha occ. eigenvalues -- -0.32670 + Alpha virt. eigenvalues -- 0.01523 0.04859 0.08015 0.12924 0.17203 + Alpha virt. eigenvalues -- 0.19542 0.20600 0.20811 0.22602 0.23062 + Alpha virt. eigenvalues -- 0.23977 0.26248 0.27333 0.29164 0.32523 + Alpha virt. eigenvalues -- 0.34164 0.36619 0.38693 0.39114 0.42968 + Alpha virt. eigenvalues -- 0.46888 0.49765 0.53190 0.55806 0.57714 + Alpha virt. eigenvalues -- 0.58749 0.59900 0.62495 0.63288 0.63462 + Alpha virt. eigenvalues -- 0.64388 0.66073 0.66903 0.70909 0.71138 + Alpha virt. eigenvalues -- 0.73550 0.74883 0.76676 0.79341 0.82028 + Alpha virt. eigenvalues -- 0.84322 0.84989 0.86073 0.88962 0.89724 + Alpha virt. eigenvalues -- 0.91760 0.93374 0.94288 0.95669 0.96584 + Alpha virt. eigenvalues -- 0.97281 0.97589 0.97987 0.98826 1.00712 + Alpha virt. eigenvalues -- 1.01550 1.03066 1.03810 1.06382 1.07514 + Alpha virt. eigenvalues -- 1.09092 1.10584 1.12297 1.15765 1.17555 + Alpha virt. eigenvalues -- 1.21881 1.28937 1.31069 1.37518 1.37876 + Alpha virt. eigenvalues -- 1.45675 1.49913 1.55441 1.57750 1.62625 + Alpha virt. eigenvalues -- 1.65923 1.68991 1.72429 1.74019 1.76031 + Alpha virt. eigenvalues -- 1.84129 1.89147 1.90227 1.92816 1.95021 + Alpha virt. eigenvalues -- 2.00872 2.02649 2.02974 2.10228 2.23000 + Alpha virt. eigenvalues -- 2.33701 2.48222 2.80865 3.14174 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.148068 0.569100 -0.069358 0.001773 -0.000215 0.000993 + 2 C 0.569100 4.081420 0.211594 -0.024758 -0.017264 -0.006042 + 3 O -0.069358 0.211594 8.534232 0.151422 -0.025952 -0.011469 + 4 C 0.001773 -0.024758 0.151422 4.925446 0.322043 -0.069347 + 5 C -0.000215 -0.017264 -0.025952 0.322043 5.221613 0.266698 + 6 C 0.000993 -0.006042 -0.011469 -0.069347 0.266698 5.167685 + 7 C 0.000022 -0.000451 0.000206 0.001384 -0.011041 0.457712 + 8 C -0.000020 0.000055 -0.000016 -0.000052 0.001363 -0.004395 + 9 Br -0.000000 0.000001 -0.000000 0.000001 -0.000032 0.002322 + 10 C 0.000654 0.003681 0.000043 -0.000071 0.000483 -0.043685 + 11 C 0.000546 -0.005559 0.001858 0.000326 -0.000188 -0.018192 + 12 C -0.107229 0.252460 -0.100377 -0.005019 -0.028584 0.387098 + 13 H -0.000022 0.002932 -0.020316 0.392995 -0.037529 0.005664 + 14 H 0.000132 -0.003844 -0.022306 0.383173 -0.044862 -0.001890 + 15 H 0.000003 0.000415 0.002012 -0.029291 0.386432 -0.034194 + 16 H -0.000009 0.000751 0.001040 -0.030107 0.377312 -0.025376 + 17 H 0.000000 -0.000011 0.000002 0.000063 -0.005160 -0.017157 + 18 H -0.000001 -0.000028 0.000000 0.000000 0.000003 -0.000018 + 19 H 0.014755 0.001615 0.000311 -0.000040 -0.000052 0.001880 + 7 8 9 10 11 12 + 1 O 0.000022 -0.000020 -0.000000 0.000654 0.000546 -0.107229 + 2 C -0.000451 0.000055 0.000001 0.003681 -0.005559 0.252460 + 3 O 0.000206 -0.000016 -0.000000 0.000043 0.001858 -0.100377 + 4 C 0.001384 -0.000052 0.000001 -0.000071 0.000326 -0.005019 + 5 C -0.011041 0.001363 -0.000032 0.000483 -0.000188 -0.028584 + 6 C 0.457712 -0.004395 0.002322 -0.043685 -0.018192 0.387098 + 7 C 4.918843 0.468286 -0.041125 -0.035122 -0.030127 0.000327 + 8 C 0.468286 5.057714 0.215305 0.448521 -0.019653 -0.059679 + 9 Br -0.041125 0.215305 34.913616 -0.038933 0.001750 0.000337 + 10 C -0.035122 0.448521 -0.038933 5.007112 0.456962 -0.025832 + 11 C -0.030127 -0.019653 0.001750 0.456962 4.940744 0.415788 + 12 C 0.000327 -0.059679 0.000337 -0.025832 0.415788 5.544451 + 13 H 0.000013 -0.000002 -0.000000 0.000001 0.000003 -0.000458 + 14 H -0.000203 0.000019 0.000000 -0.000022 -0.000085 0.001459 + 15 H -0.004171 0.000178 -0.000008 -0.000003 -0.000004 0.003494 + 16 H -0.003129 -0.000001 0.000001 -0.000000 -0.000013 -0.004344 + 17 H 0.390257 -0.019283 0.000830 0.002503 0.000033 0.002677 + 18 H 0.002563 -0.021661 0.000600 0.393915 -0.017396 0.002844 + 19 H 0.000171 0.002133 -0.000045 -0.011257 0.385297 -0.032613 + 13 14 15 16 17 18 + 1 O -0.000022 0.000132 0.000003 -0.000009 0.000000 -0.000001 + 2 C 0.002932 -0.003844 0.000415 0.000751 -0.000011 -0.000028 + 3 O -0.020316 -0.022306 0.002012 0.001040 0.000002 0.000000 + 4 C 0.392995 0.383173 -0.029291 -0.030107 0.000063 0.000000 + 5 C -0.037529 -0.044862 0.386432 0.377312 -0.005160 0.000003 + 6 C 0.005664 -0.001890 -0.034194 -0.025376 -0.017157 -0.000018 + 7 C 0.000013 -0.000203 -0.004171 -0.003129 0.390257 0.002563 + 8 C -0.000002 0.000019 0.000178 -0.000001 -0.019283 -0.021661 + 9 Br -0.000000 0.000000 -0.000008 0.000001 0.000830 0.000600 + 10 C 0.000001 -0.000022 -0.000003 -0.000000 0.002503 0.393915 + 11 C 0.000003 -0.000085 -0.000004 -0.000013 0.000033 -0.017396 + 12 C -0.000458 0.001459 0.003494 -0.004344 0.002677 0.002844 + 13 H 0.477807 -0.029273 -0.000104 -0.003534 -0.000000 0.000000 + 14 H -0.029273 0.510468 -0.000760 0.004458 -0.000007 -0.000000 + 15 H -0.000104 -0.000760 0.482662 -0.021513 0.002963 -0.000000 + 16 H -0.003534 0.004458 -0.021513 0.470950 0.000221 -0.000000 + 17 H -0.000000 -0.000007 0.002963 0.000221 0.432926 -0.000058 + 18 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000058 0.423780 + 19 H 0.000000 0.000006 0.000001 0.000002 0.000005 -0.003545 + 19 + 1 O 0.014755 + 2 C 0.001615 + 3 O 0.000311 + 4 C -0.000040 + 5 C -0.000052 + 6 C 0.001880 + 7 C 0.000171 + 8 C 0.002133 + 9 Br -0.000045 + 10 C -0.011257 + 11 C 0.385297 + 12 C -0.032613 + 13 H 0.000000 + 14 H 0.000006 + 15 H 0.000001 + 16 H 0.000002 + 17 H 0.000005 + 18 H -0.003545 + 19 H 0.412953 + Mulliken charges: + 1 + 1 O -0.559194 + 2 C 0.933932 + 3 O -0.652924 + 4 C -0.019942 + 5 C -0.405067 + 6 C -0.058286 + 7 C -0.114413 + 8 C -0.068812 + 9 Br -0.054621 + 10 C -0.158949 + 11 C -0.112089 + 12 C -0.246799 + 13 H 0.211825 + 14 H 0.203537 + 15 H 0.211889 + 16 H 0.233291 + 17 H 0.209196 + 18 H 0.219003 + 19 H 0.228423 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.559194 + 2 C 0.933932 + 3 O -0.652924 + 4 C 0.395420 + 5 C 0.040113 + 6 C -0.058286 + 7 C 0.094783 + 8 C -0.068812 + 9 Br -0.054621 + 10 C 0.060054 + 11 C 0.116334 + 12 C -0.246799 + Electronic spatial extent (au): = 3431.8500 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.2764 Y= -3.2124 Z= 0.6433 Tot= 3.5161 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -91.4190 YY= -74.9491 ZZ= -81.3831 + XY= 12.5028 XZ= -2.1136 YZ= 0.8594 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.8353 YY= 7.6347 ZZ= 1.2006 + XY= 12.5028 XZ= -2.1136 YZ= 0.8594 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 136.7690 YYY= -11.4320 ZZZ= -0.2674 XYY= 30.7406 + XXY= -42.1140 XXZ= 7.7473 XZZ= 19.3375 YZZ= -2.1413 + YYZ= 3.1968 XYZ= 0.0613 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3091.3957 YYYY= -693.2440 ZZZZ= -108.4922 XXXY= 111.1351 + XXXZ= -21.0276 YYYX= 31.4954 YYYZ= 3.5757 ZZZX= 3.3734 + ZZZY= -2.0831 XXYY= -622.9141 XXZZ= -503.4194 YYZZ= -142.8364 + XXYZ= 1.3666 YYXZ= -5.8315 ZZXY= -6.9241 + N-N= 9.117868557675D+02 E-N=-9.098477618465D+03 KE= 3.049124318603D+03 + There are a total of 433466 grid points. + ElSum from density= 111.9999884883 + ElSum from atomic densities= 111.9999808038 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 O 4.127806 4.127806 0.019171 -0.047610 0.005124 + 2 C 2.896641 2.896641 -0.013565 -0.065124 0.004646 + 3 O 4.072233 4.072233 0.098188 -0.024877 0.031325 + 4 C 2.976571 2.976571 -0.019285 0.015571 -0.024879 + 5 C 3.019745 3.019745 -0.010372 0.001072 0.016079 + 6 C 2.996786 2.996786 -0.029709 -0.052662 -0.014342 + 7 C 3.024113 3.024113 -0.001075 -0.035466 -0.007397 + 8 C 2.990737 2.990737 0.051198 -0.005155 0.000272 + 9 Br 17.517275 17.517275 0.042424 -0.002051 -0.000553 + 10 C 3.020815 3.020815 0.005746 0.039779 0.002879 + 11 C 3.008445 3.008445 -0.007112 0.049900 0.001700 + 12 C 3.013733 3.013733 -0.063820 0.012222 -0.006300 + 13 H 0.475011 0.475011 -0.108161 -0.108848 -0.016075 + 14 H 0.480603 0.480603 0.020152 -0.004450 0.144440 + 15 H 0.478424 0.478424 0.050690 -0.132355 0.051021 + 16 H 0.478336 0.478336 -0.039068 -0.028302 -0.147002 + 17 H 0.476371 0.476371 0.049655 -0.153142 -0.016114 + 18 H 0.474756 0.474756 0.087513 0.140812 0.016150 + 19 H 0.471593 0.471593 -0.043601 0.156559 0.014764 + Tot 55.999994 55.999994 0.088969 -0.244128 0.055739 + + Dip from Atomic Chgs 0.413140 -1.019769 0.197336 + Total Dipole 0.502109 -1.263896 0.253075 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.255612 0.000000 0.019171 -0.047610 0.005124 -0.298994 + 2 C 0.206717 0.000000 -0.013565 -0.065124 0.004646 0.265616 + 3 O -0.144466 0.000000 0.098188 -0.024877 0.031325 -0.218586 + 4 C 0.046859 0.000000 -0.019285 0.015571 -0.024879 -0.033590 + 5 C -0.039490 0.000000 -0.010372 0.001072 0.016079 -0.138558 + 6 C 0.006429 0.000000 -0.029709 -0.052662 -0.014342 -0.004368 + 7 C -0.048226 0.000000 -0.001075 -0.035466 -0.007397 -0.099198 + 8 C 0.018526 0.000000 0.051198 -0.005155 0.000272 -0.002760 + 9 Br -0.034550 0.000000 0.042424 -0.002051 -0.000553 -0.019584 + 10 C -0.041629 0.000000 0.005746 0.039779 0.002879 -0.094835 + 11 C -0.016890 0.000000 -0.007112 0.049900 0.001700 -0.067957 + 12 C -0.027467 0.000000 -0.063820 0.012222 -0.006300 -0.028858 + 13 H 0.049978 0.000000 -0.108161 -0.108848 -0.016075 0.113114 + 14 H 0.038794 0.000000 0.020152 -0.004450 0.144440 0.101277 + 15 H 0.043152 0.000000 0.050690 -0.132355 0.051021 0.098342 + 16 H 0.043328 0.000000 -0.039068 -0.028302 -0.147002 0.100078 + 17 H 0.047257 0.000000 0.049655 -0.153142 -0.016114 0.104497 + 18 H 0.050489 0.000000 0.087513 0.140812 0.016150 0.107079 + 19 H 0.056813 0.000000 -0.043601 0.156559 0.014764 0.117296 + Tot 0.000012 0.000000 0.088969 -0.244128 0.055739 0.000012 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.255612 -0.298994 + 2 C 0.206717 0.265616 + 3 O -0.144466 -0.218586 + 4 C 0.135631 0.180801 + 5 C 0.046990 0.059862 + 6 C 0.006429 -0.004368 + 7 C -0.000969 0.005298 + 8 C 0.018526 -0.002760 + 9 Br -0.034550 -0.019584 + 10 C 0.008859 0.012245 + 11 C 0.039923 0.049339 + 12 C -0.027467 -0.028858 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.260370710406E-02 + EQQ+QD+DD= 0.260370710406E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-794227.EIn" + output file "/home/rpaton/opt/midi/Gau-794227.EOu" + message file "/home/rpaton/opt/midi/Gau-794227.EMs" + fchk file "/home/rpaton/opt/midi/Gau-794227.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-794227.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-794227.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 82 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 82 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 82 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 147 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 147 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 147 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 246 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 11325 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 11325 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 11325 length 11325 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 11325 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 22500 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 33975 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 150 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 22500 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 11325 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 11325 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 11325 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 11325 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-794227 + + Job title: arbr32_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99989 -19.12776 + 2 O 1 s Val( 2s) 1.70282 -0.73886 + 3 O 1 s Ryd( 3s) 0.00083 1.79905 + 4 O 1 px Val( 2p) 1.80491 -0.31387 + 5 O 1 px Ryd( 3p) 0.00074 1.87880 + 6 O 1 py Val( 2p) 1.61469 -0.32131 + 7 O 1 py Ryd( 3p) 0.00023 1.98280 + 8 O 1 pz Val( 2p) 1.39260 -0.26254 + 9 O 1 pz Ryd( 3p) 0.00038 1.69146 + 10 O 1 dxy Ryd( 3d) 0.00442 2.29201 + 11 O 1 dxz Ryd( 3d) 0.00086 1.90569 + 12 O 1 dyz Ryd( 3d) 0.00379 1.96083 + 13 O 1 dx2y2 Ryd( 3d) 0.00488 2.29764 + 14 O 1 dz2 Ryd( 3d) 0.00181 2.09405 + + 15 C 2 s Cor( 1s) 1.99983 -10.36287 + 16 C 2 s Val( 2s) 0.77919 -0.08212 + 17 C 2 s Ryd( 3s) 0.00418 0.74987 + 18 C 2 px Val( 2p) 0.86908 0.01329 + 19 C 2 px Ryd( 3p) 0.01317 1.03891 + 20 C 2 py Val( 2p) 0.70414 0.08444 + 21 C 2 py Ryd( 3p) 0.01747 1.10444 + 22 C 2 pz Val( 2p) 0.82233 -0.12029 + 23 C 2 pz Ryd( 3p) 0.00243 0.90226 + + 24 O 3 s Cor( 1s) 1.99985 -19.19342 + 25 O 3 s Val( 2s) 1.62114 -0.78568 + 26 O 3 s Ryd( 3s) 0.00150 1.89431 + 27 O 3 px Val( 2p) 1.72642 -0.37943 + 28 O 3 px Ryd( 3p) 0.00137 1.85067 + 29 O 3 py Val( 2p) 1.38847 -0.31939 + 30 O 3 py Ryd( 3p) 0.00025 2.15486 + 31 O 3 pz Val( 2p) 1.75575 -0.36854 + 32 O 3 pz Ryd( 3p) 0.00078 1.73774 + 33 O 3 dxy Ryd( 3d) 0.00520 2.28096 + 34 O 3 dxz Ryd( 3d) 0.00253 1.90714 + 35 O 3 dyz Ryd( 3d) 0.00094 1.98900 + 36 O 3 dx2y2 Ryd( 3d) 0.00170 2.13001 + 37 O 3 dz2 Ryd( 3d) 0.00215 2.02965 + + 38 C 4 s Cor( 1s) 1.99977 -10.30429 + 39 C 4 s Val( 2s) 1.04475 -0.22299 + 40 C 4 s Ryd( 3s) 0.00131 1.07470 + 41 C 4 px Val( 2p) 1.08073 -0.10502 + 42 C 4 px Ryd( 3p) 0.00383 1.00448 + 43 C 4 py Val( 2p) 0.87111 -0.08275 + 44 C 4 py Ryd( 3p) 0.00292 1.00364 + 45 C 4 pz Val( 2p) 1.15003 -0.12331 + 46 C 4 pz Ryd( 3p) 0.00130 0.98723 + + 47 C 5 s Cor( 1s) 1.99976 -10.26029 + 48 C 5 s Val( 2s) 1.03582 -0.18962 + 49 C 5 s Ryd( 3s) 0.00091 1.16975 + 50 C 5 px Val( 2p) 1.08769 -0.10755 + 51 C 5 px Ryd( 3p) 0.00269 0.99573 + 52 C 5 py Val( 2p) 1.17383 -0.12184 + 53 C 5 py Ryd( 3p) 0.00203 0.97479 + 54 C 5 pz Val( 2p) 1.24014 -0.14019 + 55 C 5 pz Ryd( 3p) 0.00086 1.04200 + + 56 C 6 s Cor( 1s) 1.99989 -10.27480 + 57 C 6 s Val( 2s) 0.84673 -0.04686 + 58 C 6 s Ryd( 3s) 0.00111 0.73292 + 59 C 6 px Val( 2p) 1.09482 -0.05146 + 60 C 6 px Ryd( 3p) 0.00513 1.41810 + 61 C 6 py Val( 2p) 1.07936 -0.05161 + 62 C 6 py Ryd( 3p) 0.00443 1.38841 + 63 C 6 pz Val( 2p) 0.96801 -0.12877 + 64 C 6 pz Ryd( 3p) 0.00133 1.00548 + + 65 C 7 s Cor( 1s) 1.99985 -10.26023 + 66 C 7 s Val( 2s) 0.93369 -0.08198 + 67 C 7 s Ryd( 3s) 0.00111 0.71561 + 68 C 7 px Val( 2p) 1.08510 -0.04218 + 69 C 7 px Ryd( 3p) 0.00585 1.03907 + 70 C 7 py Val( 2p) 1.19892 -0.09275 + 71 C 7 py Ryd( 3p) 0.00615 1.31444 + 72 C 7 pz Val( 2p) 1.01682 -0.13775 + 73 C 7 pz Ryd( 3p) 0.00045 0.92733 + + 74 C 8 s Cor( 1s) 1.99989 -10.30921 + 75 C 8 s Val( 2s) 0.93734 -0.15522 + 76 C 8 s Ryd( 3s) 0.00052 0.70671 + 77 C 8 px Val( 2p) 1.00373 -0.13778 + 78 C 8 px Ryd( 3p) 0.00676 1.34351 + 79 C 8 py Val( 2p) 1.11263 -0.07635 + 80 C 8 py Ryd( 3p) 0.00772 1.09324 + 81 C 8 pz Val( 2p) 1.04147 -0.16594 + 82 C 8 pz Ryd( 3p) 0.00088 0.93714 + + 83 Br 9 s Cor( 3s) 2.00000 -21.12424 + 84 Br 9 s Cor( 1s) 2.00000 -450.58399 + 85 Br 9 s Cor( 2s) 1.99999 -79.94097 + 86 Br 9 s Val( 4s) 1.86979 -0.77818 + 87 Br 9 s Ryd( 5s) 0.00294 0.84098 + 88 Br 9 px Cor( 3p) 2.00000 -7.17322 + 89 Br 9 px Cor( 2p) 1.99999 -55.69180 + 90 Br 9 px Val( 4p) 1.12716 -0.24248 + 91 Br 9 px Ryd( 5p) 0.00356 0.72612 + 92 Br 9 py Cor( 3p) 2.00000 -7.15889 + 93 Br 9 py Cor( 2p) 1.99999 -55.68824 + 94 Br 9 py Val( 4p) 1.96215 -0.36831 + 95 Br 9 py Ryd( 5p) 0.00139 0.75652 + 96 Br 9 pz Cor( 3p) 2.00000 -7.15888 + 97 Br 9 pz Cor( 2p) 2.00000 -55.68819 + 98 Br 9 pz Val( 4p) 1.93782 -0.36561 + 99 Br 9 pz Ryd( 5p) 0.00076 0.72160 + 100 Br 9 dxy Cor( 3d) 1.99967 -2.78256 + 101 Br 9 dxy Ryd( 4d) 0.00107 0.91605 + 102 Br 9 dxz Cor( 3d) 1.99987 -2.78260 + 103 Br 9 dxz Ryd( 4d) 0.00211 0.71253 + 104 Br 9 dyz Cor( 3d) 1.99999 -2.77137 + 105 Br 9 dyz Ryd( 4d) 0.00008 0.64078 + 106 Br 9 dx2y2 Cor( 3d) 1.99944 -2.78277 + 107 Br 9 dx2y2 Ryd( 4d) 0.00474 0.98481 + 108 Br 9 dz2 Cor( 3d) 1.99980 -2.77519 + 109 Br 9 dz2 Ryd( 4d) 0.00162 0.75373 + + 110 C 10 s Cor( 1s) 1.99986 -10.25726 + 111 C 10 s Val( 2s) 0.94750 -0.09229 + 112 C 10 s Ryd( 3s) 0.00097 0.72428 + 113 C 10 px Val( 2p) 1.13377 -0.05500 + 114 C 10 px Ryd( 3p) 0.00646 1.13231 + 115 C 10 py Val( 2p) 1.15679 -0.07470 + 116 C 10 py Ryd( 3p) 0.00515 1.22221 + 117 C 10 pz Val( 2p) 1.00996 -0.13422 + 118 C 10 pz Ryd( 3p) 0.00051 0.92574 + + 119 C 11 s Cor( 1s) 1.99984 -10.25713 + 120 C 11 s Val( 2s) 0.94355 -0.07897 + 121 C 11 s Ryd( 3s) 0.00094 0.73170 + 122 C 11 px Val( 2p) 1.08342 -0.03037 + 123 C 11 px Ryd( 3p) 0.00686 1.11003 + 124 C 11 py Val( 2p) 1.19861 -0.07624 + 125 C 11 py Ryd( 3p) 0.00556 1.31135 + 126 C 11 pz Val( 2p) 0.94227 -0.12177 + 127 C 11 pz Ryd( 3p) 0.00036 0.92875 + + 128 C 12 s Cor( 1s) 1.99988 -10.26174 + 129 C 12 s Val( 2s) 0.87950 -0.05668 + 130 C 12 s Ryd( 3s) 0.00172 0.72467 + 131 C 12 px Val( 2p) 1.12432 -0.08168 + 132 C 12 px Ryd( 3p) 0.00455 1.50840 + 133 C 12 py Val( 2p) 1.11331 -0.04849 + 134 C 12 py Ryd( 3p) 0.00327 1.42844 + 135 C 12 pz Val( 2p) 1.05724 -0.13912 + 136 C 12 pz Ryd( 3p) 0.00031 1.00937 + + 137 H 13 s Val( 1s) 0.74497 0.11169 + 138 H 13 s Ryd( 2s) 0.00102 0.57926 + + 139 H 14 s Val( 1s) 0.76125 0.09354 + 140 H 14 s Ryd( 2s) 0.00188 0.60589 + + 141 H 15 s Val( 1s) 0.72710 0.10325 + 142 H 15 s Ryd( 2s) 0.00128 0.61540 + + 143 H 16 s Val( 1s) 0.71804 0.11106 + 144 H 16 s Ryd( 2s) 0.00206 0.61281 + + 145 H 17 s Val( 1s) 0.73336 0.12614 + 146 H 17 s Ryd( 2s) 0.00124 0.61922 + + 147 H 18 s Val( 1s) 0.72890 0.13903 + 148 H 18 s Ryd( 2s) 0.00116 0.60889 + + 149 H 19 s Val( 1s) 0.72220 0.14904 + 150 H 19 s Ryd( 2s) 0.00323 0.63791 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.53284 1.99989 6.51502 0.01793 8.53284 + C 2 0.78817 1.99983 3.17475 0.03725 5.21183 + O 3 -0.50806 1.99985 6.49178 0.01643 8.50806 + C 4 -0.15573 1.99977 4.14661 0.00935 6.15573 + C 5 -0.54375 1.99976 4.53749 0.00650 6.54375 + C 6 -0.00081 1.99989 3.98892 0.01201 6.00081 + C 7 -0.24794 1.99985 4.23454 0.01356 6.24794 + C 8 -0.11094 1.99989 4.09517 0.01588 6.11094 + Br 9 0.08605 27.99874 6.89692 0.01828 34.91395 + C 10 -0.26098 1.99986 4.24803 0.01309 6.26098 + C 11 -0.18141 1.99984 4.16785 0.01371 6.18141 + C 12 -0.18410 1.99988 4.17437 0.00984 6.18410 + H 13 0.25401 0.00000 0.74497 0.00102 0.74599 + H 14 0.23688 0.00000 0.76125 0.00188 0.76312 + H 15 0.27163 0.00000 0.72710 0.00128 0.72837 + H 16 0.27990 0.00000 0.71804 0.00206 0.72010 + H 17 0.26540 0.00000 0.73336 0.00124 0.73460 + H 18 0.26993 0.00000 0.72890 0.00116 0.73007 + H 19 0.27457 0.00000 0.72220 0.00323 0.72543 + ==================================================================== + * Total * 0.00000 49.99705 61.80727 0.19568 112.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99705 ( 99.9941% of 50) + Valence 61.80727 ( 99.6891% of 62) + Natural Minimal Basis 111.80432 ( 99.8253% of 112) + Natural Rydberg Basis 0.19568 ( 0.1747% of 112) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.70)2p( 4.81)3d( 0.02) + C 2 [core]2s( 0.78)2p( 2.40)3p( 0.03) + O 3 [core]2s( 1.62)2p( 4.87)3d( 0.01) + C 4 [core]2s( 1.04)2p( 3.10)3p( 0.01) + C 5 [core]2s( 1.04)2p( 3.50)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.14)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 0.94)2p( 3.16)3p( 0.02) + Br 9 [core]4s( 1.87)4p( 5.03)4d( 0.01)5p( 0.01) + C 10 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 11 [core]2s( 0.94)2p( 3.22)3p( 0.01) + C 12 [core]2s( 0.88)2p( 3.29)3p( 0.01) + H 13 1s( 0.74) + H 14 1s( 0.76) + H 15 1s( 0.73) + H 16 1s( 0.72) + H 17 1s( 0.73) + H 18 1s( 0.73) + H 19 1s( 0.72) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.7713 0.1662 0.0161 0.0022 0.0266 0.0015 0.0117 0.0020 + 2. C 1.7713 0.0000 1.0119 0.0061 0.0038 0.0118 0.0059 0.0027 0.0012 + 3. O 0.1662 1.0119 0.0000 0.8882 0.0182 0.0079 0.0004 0.0023 0.0004 + 4. C 0.0161 0.0061 0.8882 0.0000 1.0051 0.0070 0.0061 0.0003 0.0004 + 5. C 0.0022 0.0038 0.0182 1.0051 0.0000 1.0015 0.0121 0.0059 0.0010 + 6. C 0.0266 0.0118 0.0079 0.0070 1.0015 0.0000 1.4034 0.0142 0.0120 + 7. C 0.0015 0.0059 0.0004 0.0061 0.0121 1.4034 0.0000 1.4076 0.0373 + 8. C 0.0117 0.0027 0.0023 0.0003 0.0059 0.0142 1.4076 0.0000 1.0419 + 9. Br 0.0020 0.0012 0.0004 0.0004 0.0010 0.0120 0.0373 1.0419 0.0000 + 10. C 0.0006 0.0065 0.0010 0.0011 0.0009 0.1021 0.0147 1.3929 0.0364 + 11. C 0.0242 0.0149 0.0104 0.0004 0.0066 0.0162 0.1063 0.0150 0.0129 + 12. C 0.0453 0.9959 0.0209 0.0040 0.0106 1.3557 0.0138 0.0949 0.0127 + 13. H 0.0010 0.0038 0.0064 0.9139 0.0018 0.0060 0.0004 0.0002 0.0001 + 14. H 0.0026 0.0018 0.0152 0.9128 0.0023 0.0011 0.0001 0.0000 0.0000 + 15. H 0.0010 0.0004 0.0110 0.0036 0.8980 0.0024 0.0023 0.0001 0.0001 + 16. H 0.0004 0.0001 0.0030 0.0033 0.8848 0.0023 0.0080 0.0001 0.0001 + 17. H 0.0004 0.0002 0.0000 0.0001 0.0025 0.0049 0.9005 0.0044 0.0049 + 18. H 0.0001 0.0002 0.0004 0.0000 0.0002 0.0002 0.0057 0.0041 0.0047 + 19. H 0.0087 0.0019 0.0015 0.0001 0.0003 0.0061 0.0001 0.0057 0.0010 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0006 0.0242 0.0453 0.0010 0.0026 0.0010 0.0004 0.0004 0.0001 + 2. C 0.0065 0.0149 0.9959 0.0038 0.0018 0.0004 0.0001 0.0002 0.0002 + 3. O 0.0010 0.0104 0.0209 0.0064 0.0152 0.0110 0.0030 0.0000 0.0004 + 4. C 0.0011 0.0004 0.0040 0.9139 0.9128 0.0036 0.0033 0.0001 0.0000 + 5. C 0.0009 0.0066 0.0106 0.0018 0.0023 0.8980 0.8848 0.0025 0.0002 + 6. C 0.1021 0.0162 1.3557 0.0060 0.0011 0.0024 0.0023 0.0049 0.0002 + 7. C 0.0147 0.1063 0.0138 0.0004 0.0001 0.0023 0.0080 0.9005 0.0057 + 8. C 1.3929 0.0150 0.0949 0.0002 0.0000 0.0001 0.0001 0.0044 0.0041 + 9. Br 0.0364 0.0129 0.0127 0.0001 0.0000 0.0001 0.0001 0.0049 0.0047 + 10. C 0.0000 1.4424 0.0109 0.0003 0.0001 0.0008 0.0039 0.0059 0.8996 + 11. C 1.4424 0.0000 1.3718 0.0002 0.0001 0.0001 0.0001 0.0002 0.0051 + 12. C 0.0109 1.3718 0.0000 0.0007 0.0008 0.0057 0.0074 0.0063 0.0060 + 13. H 0.0003 0.0002 0.0007 0.0000 0.0005 0.0006 0.0012 0.0000 0.0000 + 14. H 0.0001 0.0001 0.0008 0.0005 0.0000 0.0005 0.0089 0.0000 0.0000 + 15. H 0.0008 0.0001 0.0057 0.0006 0.0005 0.0000 0.0010 0.0004 0.0000 + 16. H 0.0039 0.0001 0.0074 0.0012 0.0089 0.0010 0.0000 0.0000 0.0000 + 17. H 0.0059 0.0002 0.0063 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 + 18. H 0.8996 0.0051 0.0060 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 + 19. H 0.0046 0.8921 0.0044 0.0000 0.0000 0.0002 0.0000 0.0002 0.0022 + + Atom 19 + ---- ------ + 1. O 0.0087 + 2. C 0.0019 + 3. O 0.0015 + 4. C 0.0001 + 5. C 0.0003 + 6. C 0.0061 + 7. C 0.0001 + 8. C 0.0057 + 9. Br 0.0010 + 10. C 0.0046 + 11. C 0.8921 + 12. C 0.0044 + 13. H 0.0000 + 14. H 0.0000 + 15. H 0.0002 + 16. H 0.0000 + 17. H 0.0002 + 18. H 0.0022 + 19. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0820 + 2. C 3.8404 + 3. O 2.1653 + 4. C 3.7685 + 5. C 3.8578 + 6. C 3.9812 + 7. C 3.9261 + 8. C 4.0039 + 9. Br 1.1690 + 10. C 3.9248 + 11. C 3.9190 + 12. C 3.9678 + 13. H 0.9370 + 14. H 0.9467 + 15. H 0.9281 + 16. H 0.9246 + 17. H 0.9314 + 18. H 0.9288 + 19. H 0.9293 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3309 0.4076 0.1270 0.0467 0.1631 0.0392 0.1081 0.0451 + 2. C 1.3309 0.0000 1.0059 0.0781 0.0618 0.1087 0.0769 0.0521 0.0351 + 3. O 0.4076 1.0059 0.0000 0.9424 0.1350 0.0890 0.0193 0.0481 0.0209 + 4. C 0.1270 0.0781 0.9424 0.0000 1.0025 0.0835 0.0778 0.0185 0.0192 + 5. C 0.0467 0.0618 0.1350 1.0025 0.0000 1.0008 0.1098 0.0765 0.0312 + 6. C 0.1631 0.1087 0.0890 0.0835 1.0008 0.0000 1.1846 0.1192 0.1093 + 7. C 0.0392 0.0769 0.0193 0.0778 0.1098 1.1846 0.0000 1.1864 0.1930 + 8. C 0.1081 0.0521 0.0481 0.0185 0.0765 0.1192 1.1864 0.0000 1.0207 + 9. Br 0.0451 0.0351 0.0209 0.0192 0.0312 0.1093 0.1930 1.0207 0.0000 + 10. C 0.0248 0.0806 0.0323 0.0333 0.0308 0.3196 0.1212 1.1802 0.1908 + 11. C 0.1557 0.1221 0.1018 0.0204 0.0811 0.1273 0.3260 0.1226 0.1135 + 12. C 0.2129 0.9979 0.1445 0.0632 0.1031 1.1643 0.1175 0.3080 0.1128 + 13. H 0.0320 0.0617 0.0801 0.9560 0.0424 0.0773 0.0192 0.0139 0.0101 + 14. H 0.0507 0.0419 0.1233 0.9554 0.0483 0.0334 0.0092 0.0054 0.0036 + 15. H 0.0315 0.0208 0.1047 0.0604 0.9476 0.0486 0.0478 0.0079 0.0097 + 16. H 0.0207 0.0100 0.0552 0.0574 0.9407 0.0479 0.0895 0.0093 0.0078 + 17. H 0.0212 0.0139 0.0056 0.0094 0.0498 0.0697 0.9490 0.0665 0.0702 + 18. H 0.0099 0.0125 0.0195 0.0017 0.0143 0.0125 0.0757 0.0640 0.0687 + 19. H 0.0933 0.0441 0.0390 0.0102 0.0163 0.0781 0.0112 0.0753 0.0311 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0248 0.1557 0.2129 0.0320 0.0507 0.0315 0.0207 0.0212 0.0099 + 2. C 0.0806 0.1221 0.9979 0.0617 0.0419 0.0208 0.0100 0.0139 0.0125 + 3. O 0.0323 0.1018 0.1445 0.0801 0.1233 0.1047 0.0552 0.0056 0.0195 + 4. C 0.0333 0.0204 0.0632 0.9560 0.9554 0.0604 0.0574 0.0094 0.0017 + 5. C 0.0308 0.0811 0.1031 0.0424 0.0483 0.9476 0.9407 0.0498 0.0143 + 6. C 0.3196 0.1273 1.1643 0.0773 0.0334 0.0486 0.0479 0.0697 0.0125 + 7. C 0.1212 0.3260 0.1175 0.0192 0.0092 0.0478 0.0895 0.9490 0.0757 + 8. C 1.1802 0.1226 0.3080 0.0139 0.0054 0.0079 0.0093 0.0665 0.0640 + 9. Br 0.1908 0.1135 0.1128 0.0101 0.0036 0.0097 0.0078 0.0702 0.0687 + 10. C 0.0000 1.2010 0.1042 0.0159 0.0122 0.0284 0.0626 0.0768 0.9485 + 11. C 1.2010 0.0000 1.1712 0.0134 0.0073 0.0115 0.0075 0.0138 0.0717 + 12. C 0.1042 1.1712 0.0000 0.0262 0.0282 0.0758 0.0862 0.0793 0.0772 + 13. H 0.0159 0.0134 0.0262 0.0000 0.0231 0.0235 0.0346 0.0059 0.0022 + 14. H 0.0122 0.0073 0.0282 0.0231 0.0000 0.0214 0.0943 0.0033 0.0011 + 15. H 0.0284 0.0115 0.0758 0.0235 0.0214 0.0000 0.0309 0.0198 0.0009 + 16. H 0.0626 0.0075 0.0862 0.0346 0.0943 0.0309 0.0000 0.0047 0.0010 + 17. H 0.0768 0.0138 0.0793 0.0059 0.0033 0.0198 0.0047 0.0000 0.0184 + 18. H 0.9485 0.0717 0.0772 0.0022 0.0011 0.0009 0.0010 0.0184 0.0000 + 19. H 0.0681 0.9445 0.0666 0.0042 0.0010 0.0138 0.0028 0.0154 0.0471 + + Atom 19 + ---- ------ + 1. O 0.0933 + 2. C 0.0441 + 3. O 0.0390 + 4. C 0.0102 + 5. C 0.0163 + 6. C 0.0781 + 7. C 0.0112 + 8. C 0.0753 + 9. Br 0.0311 + 10. C 0.0681 + 11. C 0.9445 + 12. C 0.0666 + 13. H 0.0042 + 14. H 0.0010 + 15. H 0.0138 + 16. H 0.0028 + 17. H 0.0154 + 18. H 0.0471 + 19. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 107.94244 4.05756 25 21 0 10 5 5 + 2 2 1.84 108.21643 3.78357 25 21 0 10 4 5 + 3 2 1.83 108.21643 3.78357 25 21 0 10 4 5 + 4 2 1.80 108.22118 3.77882 25 21 0 10 3 5 + 5 2 1.67 108.85081 3.14919 25 22 0 9 2 5 + 6 2 1.66 108.85081 3.14919 25 22 0 9 2 5 + 7 2 1.65 109.49684 2.50316 25 23 0 8 1 5 + 8 2 1.64 110.08372 1.91628 25 24 0 7 0 5 + 9 2 1.63 110.08372 1.91628 25 24 0 7 0 5 + 10 2 1.64 110.08372 1.91628 25 24 0 7 0 5 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99705 ( 99.994% of 50) + Valence Lewis 60.08667 ( 96.914% of 62) + ================== ============================= + Total Lewis 110.08372 ( 98.289% of 112) + ----------------------------------------------------- + Valence non-Lewis 1.79005 ( 1.598% of 112) + Rydberg non-Lewis 0.12623 ( 0.113% of 112) + ================== ============================= + Total non-Lewis 1.91628 ( 1.711% of 112) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99989) CR ( 1) O 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 + 2. (1.99983) 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 + 3. (1.99985) CR ( 1) O 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 + 4. (1.99977) 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 + 5. (1.99976) 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 + 6. (1.99989) 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 + 7. (1.99985) 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 + 8. (1.99989) 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 + 9. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 10. (2.00000) CR ( 2)Br 9 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 + 11. (1.99999) CR ( 3)Br 9 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 + 12. (2.00000) CR ( 4)Br 9 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 + 13. (1.99999) CR ( 5)Br 9 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 + 14. (2.00000) CR ( 6)Br 9 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 + 15. (1.99999) CR ( 7)Br 9 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 + 16. (2.00000) CR ( 8)Br 9 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 + 17. (2.00000) CR ( 9)Br 9 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 + 18. (1.99967) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 19. (1.99987) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99999) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 21. (1.99944) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 22. (1.99980) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 23. (1.99986) 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 + 24. (1.99984) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99988) CR ( 1) C 12 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 26. (1.97974) LP ( 1) O 1 s( 58.19%)p 0.72( 41.74%)d 0.00( 0.07%) + 0.0000 0.7628 -0.0074 -0.2838 -0.0009 + 0.5756 -0.0013 -0.0743 0.0000 0.0160 + -0.0021 0.0049 0.0133 0.0141 + 27. (1.84053) LP ( 2) O 1 s( 0.13%)p99.99( 99.66%)d 1.64( 0.21%) + 0.0000 0.0358 -0.0031 0.9143 -0.0023 + 0.3996 -0.0005 -0.0302 -0.0004 -0.0302 + 0.0045 0.0031 0.0343 -0.0018 + 28. (1.96150) LP ( 1) O 3 s( 41.38%)p 1.42( 58.55%)d 0.00( 0.08%) + 0.0000 0.6432 0.0000 -0.7571 -0.0028 + 0.0522 0.0010 -0.0978 -0.0001 0.0024 + -0.0083 0.0000 -0.0231 0.0126 + 29. (1.80253) LP ( 2) O 3 s( 0.82%)p99.99( 99.05%)d 0.16( 0.13%) + 0.0000 0.0906 -0.0035 0.1807 -0.0008 + -0.2616 0.0005 -0.9431 -0.0065 -0.0095 + -0.0315 -0.0066 0.0061 -0.0114 + 30. (1.99725) LP ( 1)Br 9 s( 87.37%)p 0.14( 12.62%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9347 -0.0096 + 0.0000 0.0000 0.3513 0.0137 0.0000 + 0.0000 -0.0513 -0.0019 0.0000 0.0000 + 0.0035 0.0001 0.0000 0.0011 0.0000 + 0.0000 0.0000 0.0002 0.0000 -0.0039 + 0.0000 0.0011 + 31. (1.98155) LP ( 2)Br 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0003 0.0004 + 0.0000 0.0000 0.1416 -0.0024 0.0000 + 0.0000 0.9833 -0.0161 0.0000 0.0000 + 0.1122 -0.0018 0.0000 -0.0144 0.0000 + -0.0017 0.0000 0.0001 0.0000 -0.0040 + 0.0000 0.0002 + 32. (1.93831) LP ( 3)Br 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0006 0.0001 + 0.0000 0.0000 0.0243 -0.0003 0.0000 + 0.0000 0.1099 -0.0015 0.0000 0.0000 + -0.9934 0.0140 0.0000 -0.0018 0.0000 + 0.0173 0.0000 -0.0023 0.0000 -0.0007 + 0.0000 0.0002 + 33. (1.99680) BD ( 1) O 1- C 2 + ( 65.77%) 0.8110* O 1 s( 41.01%)p 1.43( 58.56%)d 0.01( 0.43%) + 0.0000 0.6402 0.0135 0.2794 -0.0020 + -0.6802 0.0035 0.2117 0.0007 -0.0388 + 0.0078 -0.0177 -0.0399 -0.0290 + ( 34.23%) 0.5850* C 2 s( 33.09%)p 2.02( 66.91%) + 0.0000 0.5741 0.0362 -0.3358 -0.0466 + 0.7404 0.0635 0.0425 -0.0139 + 34. (1.98200) BD ( 2) O 1- C 2 + ( 66.22%) 0.8138* O 1 s( 0.64%)p99.99( 99.02%)d 0.53( 0.34%) + 0.0000 0.0802 0.0032 0.0542 0.0008 + -0.2046 -0.0005 -0.9722 -0.0103 -0.0087 + -0.0226 0.0497 -0.0111 -0.0149 + ( 33.78%) 0.5812* C 2 s( 0.57%)p99.99( 99.43%) + 0.0000 0.0746 0.0109 -0.0156 -0.0070 + -0.0089 0.0115 -0.9960 0.0423 + 35. (1.99381) BD ( 1) C 2- O 3 + ( 31.67%) 0.5628* C 2 s( 26.75%)p 2.74( 73.25%) + 0.0000 0.5172 -0.0021 -0.5461 -0.0563 + -0.6543 -0.0125 0.0531 -0.0054 + ( 68.33%) 0.8266* O 3 s( 30.91%)p 2.23( 68.80%)d 0.01( 0.29%) + 0.0000 0.5560 0.0013 0.5198 -0.0103 + 0.6458 0.0002 -0.0263 -0.0030 0.0455 + 0.0024 0.0001 0.0045 -0.0277 + 36. (1.98262) BD ( 1) C 2- C 12 + ( 46.56%) 0.6823* C 2 s( 39.25%)p 1.55( 60.75%) + 0.0000 0.6261 -0.0228 0.7655 -0.0022 + -0.1410 0.0180 0.0359 -0.0032 + ( 53.44%) 0.7310* C 12 s( 29.61%)p 2.38( 70.39%) + 0.0000 0.5441 -0.0064 -0.8291 0.0134 + 0.1263 0.0016 -0.0162 -0.0006 + 37. (1.98641) BD ( 1) O 3- C 4 + ( 67.30%) 0.8204* O 3 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) + 0.0000 0.5177 0.0054 0.3496 -0.0134 + -0.7128 -0.0002 0.3144 -0.0011 -0.0366 + 0.0202 -0.0220 -0.0049 -0.0185 + ( 32.70%) 0.5718* C 4 s( 18.43%)p 4.42( 81.57%) + 0.0000 0.4287 0.0230 -0.3147 -0.0409 + 0.7892 0.0213 -0.3025 -0.0115 + 38. (1.98790) BD ( 1) C 4- C 5 + ( 48.83%) 0.6988* C 4 s( 29.02%)p 2.45( 70.98%) + 0.0000 0.5387 -0.0021 0.6939 0.0009 + -0.1840 -0.0244 -0.4403 -0.0062 + ( 51.17%) 0.7153* C 5 s( 25.59%)p 2.91( 74.41%) + 0.0000 0.5058 0.0054 -0.7232 -0.0107 + 0.1910 -0.0129 0.4294 0.0029 + 39. (1.98878) BD ( 1) C 4- H 13 + ( 62.88%) 0.7930* C 4 s( 26.32%)p 2.80( 73.68%) + 0.0000 0.5130 0.0056 -0.6260 0.0053 + -0.5745 0.0179 -0.1199 0.0078 + ( 37.12%) 0.6093* H 13 s(100.00%) + 1.0000 0.0015 + 40. (1.99101) BD ( 1) C 4- H 14 + ( 62.38%) 0.7898* C 4 s( 26.25%)p 2.81( 73.75%) + 0.0000 0.5121 -0.0152 0.1611 -0.0174 + 0.1064 -0.0095 0.8366 -0.0037 + ( 37.62%) 0.6134* H 14 s(100.00%) + 1.0000 0.0043 + 41. (1.97611) BD ( 1) C 5- C 6 + ( 49.28%) 0.7020* C 5 s( 26.88%)p 2.72( 73.12%) + 0.0000 0.5183 0.0106 0.5737 0.0214 + 0.6291 0.0070 0.0764 -0.0031 + ( 50.72%) 0.7122* C 6 s( 30.86%)p 2.24( 69.14%) + 0.0000 0.5554 -0.0084 -0.5224 0.0236 + -0.6408 0.0032 -0.0852 -0.0030 + 42. (1.97796) BD ( 1) C 5- H 15 + ( 63.55%) 0.7972* C 5 s( 24.16%)p 3.14( 75.84%) + 0.0000 0.4915 -0.0049 0.3307 -0.0091 + -0.7438 0.0045 0.3091 -0.0127 + ( 36.45%) 0.6037* H 15 s(100.00%) + 1.0000 0.0016 + 43. (1.97211) BD ( 1) C 5- H 16 + ( 64.02%) 0.8001* C 5 s( 23.40%)p 3.27( 76.60%) + 0.0000 0.4836 -0.0074 -0.1946 0.0069 + -0.1183 -0.0106 -0.8449 0.0100 + ( 35.98%) 0.5998* H 16 s(100.00%) + 1.0000 0.0030 + 44. (1.96919) BD ( 1) C 6- C 7 + ( 50.94%) 0.7137* C 6 s( 35.46%)p 1.82( 64.54%) + 0.0000 0.5955 0.0066 0.7926 0.0040 + -0.1299 -0.0182 -0.0012 -0.0016 + ( 49.06%) 0.7004* C 7 s( 35.69%)p 1.80( 64.31%) + 0.0000 0.5973 0.0083 -0.7959 -0.0231 + 0.0930 -0.0215 -0.0065 -0.0028 + 45. (1.96744) BD ( 1) C 6- C 12 + ( 49.91%) 0.7065* C 6 s( 33.68%)p 1.97( 66.32%) + 0.0000 0.5803 0.0041 -0.3133 -0.0065 + 0.7462 0.0086 0.0896 -0.0005 + ( 50.09%) 0.7077* C 12 s( 35.27%)p 1.83( 64.73%) + 0.0000 0.5939 0.0062 0.2760 -0.0014 + -0.7534 -0.0065 -0.0582 -0.0025 + 46. (1.64348) BD ( 2) C 6- C 12 + ( 46.44%) 0.6814* C 6 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0040 0.0076 0.0155 -0.0036 + 0.1225 0.0010 -0.9923 -0.0011 + ( 53.56%) 0.7319* C 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0011 0.0052 0.0338 -0.0010 + 0.0902 -0.0002 -0.9953 -0.0038 + 47. (1.97998) BD ( 1) C 7- C 8 + ( 49.20%) 0.7014* C 7 s( 34.95%)p 1.86( 65.05%) + 0.0000 0.5910 0.0138 0.5141 0.0380 + 0.6155 -0.0048 0.0769 0.0002 + ( 50.80%) 0.7128* C 8 s( 38.73%)p 1.58( 61.27%) + 0.0000 0.6224 0.0044 -0.4317 -0.0010 + -0.6473 -0.0303 -0.0800 -0.0034 + 48. (1.67709) BD ( 2) C 7- C 8 + ( 49.02%) 0.7001* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0009 0.0003 0.0201 0.0006 + 0.1083 0.0001 -0.9939 0.0040 + ( 50.98%) 0.7140* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0009 0.0001 0.0225 0.0000 + 0.1087 0.0007 -0.9938 -0.0051 + 49. (1.98141) BD ( 1) C 7- H 17 + ( 63.38%) 0.7961* C 7 s( 29.40%)p 2.40( 70.60%) + 0.0000 0.5420 -0.0150 0.3165 -0.0084 + -0.7740 0.0232 -0.0784 0.0019 + ( 36.62%) 0.6052* H 17 s(100.00%) + 1.0000 0.0027 + 50. (1.98750) BD ( 1) C 8-Br 9 + ( 50.60%) 0.7113* C 8 s( 22.49%)p 3.45( 77.51%) + 0.0000 0.4742 -0.0087 0.8701 -0.0468 + -0.1255 0.0075 0.0065 -0.0003 + ( 49.40%) 0.7029*Br 9 s( 12.83%)p 6.75( 86.54%)d 0.05( 0.64%) + 0.0000 0.0000 0.0000 0.3544 0.0518 + 0.0000 0.0000 -0.9190 -0.0550 0.0000 + 0.0000 0.1330 0.0081 0.0000 0.0000 + -0.0075 -0.0005 0.0000 -0.0195 0.0000 + 0.0010 0.0000 -0.0003 0.0000 0.0665 + 0.0000 -0.0394 + 51. (1.98071) BD ( 1) C 8- C 10 + ( 51.13%) 0.7150* C 8 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0042 -0.2325 0.0076 + 0.7427 0.0291 0.0766 0.0033 + ( 48.87%) 0.6991* C 10 s( 34.54%)p 1.90( 65.46%) + 0.0000 0.5876 0.0140 0.3244 0.0380 + -0.7370 -0.0077 -0.0688 -0.0001 + 52. (1.97402) BD ( 1) C 10- C 11 + ( 50.24%) 0.7088* C 10 s( 35.66%)p 1.80( 64.34%) + 0.0000 0.5971 0.0062 -0.7912 -0.0162 + 0.1269 0.0323 -0.0019 0.0030 + ( 49.76%) 0.7054* C 11 s( 35.54%)p 1.81( 64.46%) + 0.0000 0.5961 0.0091 0.7970 0.0222 + -0.0887 0.0276 0.0127 0.0030 + 53. (1.65402) BD ( 2) C 10- C 11 + ( 52.51%) 0.7247* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0010 0.0006 0.0196 -0.0004 + 0.1023 -0.0015 -0.9945 0.0120 + ( 47.49%) 0.6891* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 0.0015 0.0260 -0.0007 + 0.0948 -0.0007 -0.9951 0.0079 + 54. (1.98221) BD ( 1) C 10- H 18 + ( 63.59%) 0.7975* C 10 s( 29.84%)p 2.35( 70.16%) + 0.0000 0.5461 -0.0144 0.5164 -0.0179 + 0.6544 -0.0162 0.0781 -0.0021 + ( 36.41%) 0.6034* H 18 s(100.00%) + 1.0000 0.0027 + 55. (1.97150) BD ( 1) C 11- C 12 + ( 48.55%) 0.6968* C 11 s( 34.79%)p 1.87( 65.21%) + 0.0000 0.5897 0.0113 -0.5083 -0.0305 + -0.6225 -0.0036 -0.0722 -0.0008 + ( 51.45%) 0.7173* C 12 s( 35.12%)p 1.85( 64.88%) + 0.0000 0.5926 0.0088 0.4846 -0.0054 + 0.6388 0.0133 0.0751 0.0024 + 56. (1.98121) BD ( 1) C 11- H 19 + ( 64.00%) 0.8000* C 11 s( 29.70%)p 2.37( 70.30%) + 0.0000 0.5448 -0.0147 -0.3222 0.0126 + 0.7709 -0.0220 0.0653 -0.0023 + ( 36.00%) 0.6000* H 19 s(100.00%) + 1.0000 0.0055 + ---------------- non-Lewis ---------------------------------------------------- + 57. (0.02059) BD*( 1) O 1- C 2 + ( 34.23%) 0.5850* O 1 s( 41.01%)p 1.43( 58.56%)d 0.01( 0.43%) + 0.0000 -0.6402 -0.0135 -0.2794 0.0020 + 0.6802 -0.0035 -0.2117 -0.0007 0.0388 + -0.0078 0.0177 0.0399 0.0290 + ( 65.77%) -0.8110* C 2 s( 33.09%)p 2.02( 66.91%) + 0.0000 -0.5741 -0.0362 0.3358 0.0466 + -0.7404 -0.0635 -0.0425 0.0139 + 58. (0.23019) BD*( 2) O 1- C 2 + ( 33.78%) 0.5812* O 1 s( 0.64%)p99.99( 99.02%)d 0.53( 0.34%) + 0.0000 -0.0802 -0.0032 -0.0542 -0.0008 + 0.2046 0.0005 0.9722 0.0103 0.0087 + 0.0226 -0.0497 0.0111 0.0149 + ( 66.22%) -0.8138* C 2 s( 0.57%)p99.99( 99.43%) + 0.0000 -0.0746 -0.0109 0.0156 0.0070 + 0.0089 -0.0115 0.9960 -0.0423 + 59. (0.10271) BD*( 1) C 2- O 3 + ( 68.33%) 0.8266* C 2 s( 26.75%)p 2.74( 73.25%) + 0.0000 0.5172 -0.0021 -0.5461 -0.0563 + -0.6543 -0.0125 0.0531 -0.0054 + ( 31.67%) -0.5628* O 3 s( 30.91%)p 2.23( 68.80%)d 0.01( 0.29%) + 0.0000 0.5560 0.0013 0.5198 -0.0103 + 0.6458 0.0002 -0.0263 -0.0030 0.0455 + 0.0024 0.0001 0.0045 -0.0277 + 60. (0.07306) BD*( 1) C 2- C 12 + ( 53.44%) 0.7310* C 2 s( 39.25%)p 1.55( 60.75%) + 0.0000 0.6261 -0.0228 0.7655 -0.0022 + -0.1410 0.0180 0.0359 -0.0032 + ( 46.56%) -0.6823* C 12 s( 29.61%)p 2.38( 70.39%) + 0.0000 0.5441 -0.0064 -0.8291 0.0134 + 0.1263 0.0016 -0.0162 -0.0006 + 61. (0.02427) BD*( 1) O 3- C 4 + ( 32.70%) 0.5718* O 3 s( 26.80%)p 2.72( 72.94%)d 0.01( 0.26%) + 0.0000 -0.5177 -0.0054 -0.3496 0.0134 + 0.7128 0.0002 -0.3144 0.0011 0.0366 + -0.0202 0.0220 0.0049 0.0185 + ( 67.30%) -0.8204* C 4 s( 18.43%)p 4.42( 81.57%) + 0.0000 -0.4287 -0.0230 0.3147 0.0409 + -0.7892 -0.0213 0.3025 0.0115 + 62. (0.01923) BD*( 1) C 4- C 5 + ( 51.17%) 0.7153* C 4 s( 29.02%)p 2.45( 70.98%) + 0.0000 0.5387 -0.0021 0.6939 0.0009 + -0.1840 -0.0244 -0.4403 -0.0062 + ( 48.83%) -0.6988* C 5 s( 25.59%)p 2.91( 74.41%) + 0.0000 0.5058 0.0054 -0.7232 -0.0107 + 0.1910 -0.0129 0.4294 0.0029 + 63. (0.01067) BD*( 1) C 4- H 13 + ( 37.12%) 0.6093* C 4 s( 26.32%)p 2.80( 73.68%) + 0.0000 -0.5130 -0.0056 0.6260 -0.0053 + 0.5745 -0.0179 0.1199 -0.0078 + ( 62.88%) -0.7930* H 13 s(100.00%) + -1.0000 -0.0015 + 64. (0.01957) BD*( 1) C 4- H 14 + ( 37.62%) 0.6134* C 4 s( 26.25%)p 2.81( 73.75%) + 0.0000 -0.5121 0.0152 -0.1611 0.0174 + -0.1064 0.0095 -0.8366 0.0037 + ( 62.38%) -0.7898* H 14 s(100.00%) + -1.0000 -0.0043 + 65. (0.02113) BD*( 1) C 5- C 6 + ( 50.72%) 0.7122* C 5 s( 26.88%)p 2.72( 73.12%) + 0.0000 -0.5183 -0.0106 -0.5737 -0.0214 + -0.6291 -0.0070 -0.0764 0.0031 + ( 49.28%) -0.7020* C 6 s( 30.86%)p 2.24( 69.14%) + 0.0000 -0.5554 0.0084 0.5224 -0.0236 + 0.6408 -0.0032 0.0852 0.0030 + 66. (0.00978) BD*( 1) C 5- H 15 + ( 36.45%) 0.6037* C 5 s( 24.16%)p 3.14( 75.84%) + 0.0000 -0.4915 0.0049 -0.3307 0.0091 + 0.7438 -0.0045 -0.3091 0.0127 + ( 63.55%) -0.7972* H 15 s(100.00%) + -1.0000 -0.0016 + 67. (0.01318) BD*( 1) C 5- H 16 + ( 35.98%) 0.5998* C 5 s( 23.40%)p 3.27( 76.60%) + 0.0000 -0.4836 0.0074 0.1946 -0.0069 + 0.1183 0.0106 0.8449 -0.0100 + ( 64.02%) -0.8001* H 16 s(100.00%) + -1.0000 -0.0030 + 68. (0.02248) BD*( 1) C 6- C 7 + ( 49.06%) 0.7004* C 6 s( 35.46%)p 1.82( 64.54%) + 0.0000 -0.5955 -0.0066 -0.7926 -0.0040 + 0.1299 0.0182 0.0012 0.0016 + ( 50.94%) -0.7137* C 7 s( 35.69%)p 1.80( 64.31%) + 0.0000 -0.5973 -0.0083 0.7959 0.0231 + -0.0930 0.0215 0.0065 0.0028 + 69. (0.02928) BD*( 1) C 6- C 12 + ( 50.09%) 0.7077* C 6 s( 33.68%)p 1.97( 66.32%) + 0.0000 -0.5803 -0.0041 0.3133 0.0065 + -0.7462 -0.0086 -0.0896 0.0005 + ( 49.91%) -0.7065* C 12 s( 35.27%)p 1.83( 64.73%) + 0.0000 -0.5939 -0.0062 -0.2760 0.0014 + 0.7534 0.0065 0.0582 0.0025 + 70. (0.37962) BD*( 2) C 6- C 12 + ( 53.56%) 0.7319* C 6 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0040 0.0076 0.0155 -0.0036 + 0.1225 0.0010 -0.9923 -0.0011 + ( 46.44%) -0.6814* C 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0011 0.0052 0.0338 -0.0010 + 0.0902 -0.0002 -0.9953 -0.0038 + 71. (0.02149) BD*( 1) C 7- C 8 + ( 50.80%) 0.7128* C 7 s( 34.95%)p 1.86( 65.05%) + 0.0000 -0.5910 -0.0138 -0.5141 -0.0380 + -0.6155 0.0048 -0.0769 -0.0002 + ( 49.20%) -0.7014* C 8 s( 38.73%)p 1.58( 61.27%) + 0.0000 -0.6224 -0.0044 0.4317 0.0010 + 0.6473 0.0303 0.0800 0.0034 + 72. (0.37832) BD*( 2) C 7- C 8 + ( 50.98%) 0.7140* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0009 -0.0003 -0.0201 -0.0006 + -0.1083 -0.0001 0.9939 -0.0040 + ( 49.02%) -0.7001* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0009 -0.0001 -0.0225 0.0000 + -0.1087 -0.0007 0.9938 0.0051 + 73. (0.01211) BD*( 1) C 7- H 17 + ( 36.62%) 0.6052* C 7 s( 29.40%)p 2.40( 70.60%) + 0.0000 -0.5420 0.0150 -0.3165 0.0084 + 0.7740 -0.0232 0.0784 -0.0019 + ( 63.38%) -0.7961* H 17 s(100.00%) + -1.0000 -0.0027 + 74. (0.02428) BD*( 1) C 8-Br 9 + ( 49.40%) 0.7029* C 8 s( 22.49%)p 3.45( 77.51%) + 0.0000 0.4742 -0.0087 0.8701 -0.0468 + -0.1255 0.0075 0.0065 -0.0003 + ( 50.60%) -0.7113*Br 9 s( 12.83%)p 6.75( 86.54%)d 0.05( 0.64%) + 0.0000 0.0000 0.0000 0.3544 0.0518 + 0.0000 0.0000 -0.9190 -0.0550 0.0000 + 0.0000 0.1330 0.0081 0.0000 0.0000 + -0.0075 -0.0005 0.0000 -0.0195 0.0000 + 0.0010 0.0000 -0.0003 0.0000 0.0665 + 0.0000 -0.0394 + 75. (0.02239) BD*( 1) C 8- C 10 + ( 48.87%) 0.6991* C 8 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0042 -0.2325 0.0076 + 0.7427 0.0291 0.0766 0.0033 + ( 51.13%) -0.7150* C 10 s( 34.54%)p 1.90( 65.46%) + 0.0000 0.5876 0.0140 0.3244 0.0380 + -0.7370 -0.0077 -0.0688 -0.0001 + 76. (0.01545) BD*( 1) C 10- C 11 + ( 49.76%) 0.7054* C 10 s( 35.66%)p 1.80( 64.34%) + 0.0000 -0.5971 -0.0062 0.7912 0.0162 + -0.1269 -0.0323 0.0019 -0.0030 + ( 50.24%) -0.7088* C 11 s( 35.54%)p 1.81( 64.46%) + 0.0000 -0.5961 -0.0091 -0.7970 -0.0222 + 0.0887 -0.0276 -0.0127 -0.0030 + 77. (0.29361) BD*( 2) C 10- C 11 + ( 47.49%) 0.6891* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0010 -0.0006 -0.0196 0.0004 + -0.1023 0.0015 0.9945 -0.0120 + ( 52.51%) -0.7247* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0006 -0.0015 -0.0260 0.0007 + -0.0948 0.0007 0.9951 -0.0079 + 78. (0.01142) BD*( 1) C 10- H 18 + ( 36.41%) 0.6034* C 10 s( 29.84%)p 2.35( 70.16%) + 0.0000 -0.5461 0.0144 -0.5164 0.0179 + -0.6544 0.0162 -0.0781 0.0021 + ( 63.59%) -0.7975* H 18 s(100.00%) + -1.0000 -0.0027 + 79. (0.02133) BD*( 1) C 11- C 12 + ( 51.45%) 0.7173* C 11 s( 34.79%)p 1.87( 65.21%) + 0.0000 0.5897 0.0113 -0.5083 -0.0305 + -0.6225 -0.0036 -0.0722 -0.0008 + ( 48.55%) -0.6968* C 12 s( 35.12%)p 1.85( 64.88%) + 0.0000 0.5926 0.0088 0.4846 -0.0054 + 0.6388 0.0133 0.0751 0.0024 + 80. (0.01388) BD*( 1) C 11- H 19 + ( 36.00%) 0.6000* C 11 s( 29.70%)p 2.37( 70.30%) + 0.0000 -0.5448 0.0147 0.3222 -0.0126 + -0.7709 0.0220 -0.0653 0.0023 + ( 64.00%) -0.8000* H 19 s(100.00%) + -1.0000 -0.0055 + 81. (0.00086) RY ( 1) O 1 s( 2.51%)p35.82( 90.01%)d 2.98( 7.48%) + 0.0000 0.0040 0.1585 -0.0058 0.9122 + -0.0087 0.2604 0.0006 -0.0077 -0.0903 + 0.0162 0.0144 0.2525 0.0489 + 82. (0.00059) RY ( 2) O 1 s( 73.06%)p 0.30( 22.16%)d 0.07( 4.77%) + 0.0000 -0.0025 0.8548 -0.0114 -0.0663 + 0.0095 -0.4586 -0.0027 0.0820 -0.1132 + 0.0207 -0.0396 0.1566 -0.0915 + 83. (0.00038) RY ( 3) O 1 s( 0.00%)p 1.00( 86.07%)d 0.16( 13.93%) + 0.0000 0.0018 0.0000 0.0100 0.0052 + -0.0037 0.1178 -0.0260 0.9198 0.1827 + -0.0239 -0.3153 -0.0401 0.0657 + 84. (0.00011) RY ( 4) O 1 s( 1.29%)p 4.21( 5.45%)d72.04( 93.25%) + 0.0000 0.0130 0.1130 0.0441 0.1424 + -0.0185 -0.1404 0.0160 -0.1094 0.9151 + -0.1780 0.2052 -0.1299 0.0668 + 85. (0.00004) RY ( 5) O 1 s( 17.37%)p 2.62( 45.55%)d 2.14( 37.08%) + 86. (0.00002) RY ( 6) O 1 s( 0.68%)p44.12( 30.13%)d99.99( 69.19%) + 87. (0.00002) RY ( 7) O 1 s( 0.25%)p 3.44( 0.86%)d99.99( 98.89%) + 88. (0.00000) RY ( 8) O 1 s( 1.52%)p 7.56( 11.49%)d57.25( 86.99%) + 89. (0.00000) RY ( 9) O 1 s( 3.34%)p 2.78( 9.29%)d26.20( 87.38%) + 90. (0.01671) RY ( 1) C 2 s( 10.06%)p 8.94( 89.94%) + 0.0000 -0.0595 0.3115 0.0251 -0.3323 + -0.0561 0.8845 0.0094 -0.0526 + 91. (0.01064) RY ( 2) C 2 s( 0.21%)p99.99( 99.79%) + 0.0000 0.0400 0.0228 -0.0413 0.9317 + -0.0210 0.3490 0.0048 0.0766 + 92. (0.00137) RY ( 3) C 2 s( 90.06%)p 0.11( 9.94%) + 0.0000 0.0120 0.9489 0.0230 0.0882 + -0.0141 -0.3009 0.0076 0.0169 + 93. (0.00050) RY ( 4) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0033 -0.0015 -0.0004 -0.0915 + 0.0056 0.0254 0.0434 0.9945 + 94. (0.00186) RY ( 1) O 3 s( 75.17%)p 0.09( 6.67%)d 0.24( 18.16%) + 0.0000 -0.0094 0.8669 0.0024 0.1145 + 0.0116 -0.0911 -0.0035 -0.2126 -0.1210 + -0.0352 -0.1035 -0.3773 -0.1126 + 95. (0.00115) RY ( 2) O 3 s( 0.11%)p99.99( 78.80%)d99.99( 21.09%) + 0.0000 -0.0213 0.0252 -0.0037 -0.8637 + -0.0090 0.1076 -0.0027 0.1742 0.2528 + -0.0440 -0.1253 -0.3564 -0.0483 + 96. (0.00081) RY ( 3) O 3 s( 4.47%)p18.53( 82.78%)d 2.85( 12.75%) + 0.0000 0.0068 0.2113 0.0090 0.1488 + 0.0148 0.3771 -0.0137 0.8142 -0.2120 + 0.1831 -0.0996 0.0006 0.1978 + 97. (0.00023) RY ( 4) O 3 s( 10.49%)p 1.78( 18.69%)d 6.75( 70.82%) + 0.0000 0.0061 0.3239 -0.0055 0.0238 + -0.0463 -0.3396 0.0005 0.2624 0.6830 + 0.0154 0.3398 0.3420 0.0950 + 98. (0.00022) RY ( 5) O 3 s( 0.86%)p 1.11( 0.96%)d99.99( 98.18%) + 0.0000 -0.0003 0.0930 -0.0048 -0.0091 + 0.0028 -0.0217 0.0085 -0.0945 0.1699 + -0.2085 -0.8264 0.3725 0.2964 + 99. (0.00015) RY ( 6) O 3 s( 6.85%)p 8.18( 56.01%)d 5.43( 37.14%) + 0.0000 0.0017 0.2616 -0.0174 -0.2162 + -0.0028 0.6617 0.0031 -0.2741 -0.0295 + 0.0170 0.2089 0.5380 -0.1927 + 100. (0.00003) RY ( 7) O 3 s( 1.74%)p25.63( 44.63%)d30.80( 53.63%) + 101. (0.00003) RY ( 8) O 3 s( 0.37%)p 6.50( 2.42%)d99.99( 97.21%) + 102. (0.00001) RY ( 9) O 3 s( 0.03%)p99.99( 9.70%)d99.99( 90.27%) + 103. (0.00272) RY ( 1) C 4 s( 0.18%)p99.99( 99.82%) + 0.0000 0.0233 0.0354 -0.0120 0.9147 + 0.0403 -0.2147 0.0016 0.3372 + 104. (0.00208) RY ( 2) C 4 s( 15.96%)p 5.27( 84.04%) + 0.0000 0.0015 0.3995 0.0383 0.0425 + -0.0074 0.8341 0.0119 0.3757 + 105. (0.00064) RY ( 3) C 4 s( 17.28%)p 4.79( 82.72%) + 0.0000 0.0009 0.4157 0.0043 0.3286 + -0.0057 0.1589 0.0119 -0.8330 + 106. (0.00033) RY ( 4) C 4 s( 66.56%)p 0.50( 33.44%) + 0.0000 -0.0069 0.8158 -0.0024 -0.2271 + -0.0120 -0.4811 0.0119 0.2260 + 107. (0.00287) RY ( 1) C 5 s( 0.04%)p99.99( 99.96%) + 0.0000 0.0066 0.0180 -0.0012 -0.7434 + 0.0143 0.6297 -0.0147 -0.2236 + 108. (0.00114) RY ( 2) C 5 s( 30.74%)p 2.25( 69.26%) + 0.0000 -0.0008 0.5544 -0.0217 0.5633 + -0.0152 0.5804 -0.0031 -0.1941 + 109. (0.00075) RY ( 3) C 5 s( 37.76%)p 1.65( 62.24%) + 0.0000 -0.0040 0.6145 0.0062 -0.2594 + 0.0006 -0.5151 -0.0112 -0.5381 + 110. (0.00022) RY ( 4) C 5 s( 31.44%)p 2.18( 68.56%) + 0.0000 0.0009 0.5607 0.0112 -0.2491 + -0.0080 -0.0297 0.0018 0.7889 + 111. (0.00503) RY ( 1) C 6 s( 2.84%)p34.21( 97.16%) + 0.0000 -0.0067 0.1684 0.0154 0.7777 + 0.0106 0.6015 0.0005 0.0685 + 112. (0.00401) RY ( 2) C 6 s( 4.15%)p23.11( 95.85%) + 0.0000 0.0104 0.2034 0.0076 -0.6268 + -0.0201 0.7368 0.0021 0.1489 + 113. (0.00149) RY ( 3) C 6 s( 20.06%)p 3.98( 79.94%) + 0.0000 0.0002 0.4479 -0.0089 0.0344 + -0.0027 -0.2667 0.0016 0.8526 + 114. (0.00048) RY ( 4) C 6 s( 72.95%)p 0.37( 27.05%) + 0.0000 -0.0032 0.8541 -0.0100 -0.0218 + -0.0059 -0.1541 0.0061 -0.4961 + 115. (0.00572) RY ( 1) C 7 s( 0.67%)p99.99( 99.33%) + 0.0000 0.0043 0.0820 -0.0024 -0.4728 + 0.0316 0.8741 0.0035 0.0685 + 116. (0.00369) RY ( 2) C 7 s( 0.76%)p99.99( 99.24%) + 0.0000 0.0016 0.0869 0.0419 -0.8718 + 0.0116 -0.4742 0.0013 -0.0747 + 117. (0.00056) RY ( 3) C 7 s( 97.87%)p 0.02( 2.13%) + 0.0000 -0.0055 0.9893 0.0008 0.1172 + -0.0246 -0.0221 -0.0026 -0.0806 + 118. (0.00034) RY ( 4) C 7 s( 0.66%)p99.99( 99.34%) + 0.0000 -0.0001 0.0813 0.0003 -0.0235 + -0.0021 -0.0980 0.0038 0.9916 + 119. (0.00662) RY ( 1) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0009 0.0060 0.0084 -0.1053 + 0.0416 -0.9874 0.0046 -0.1100 + 120. (0.00511) RY ( 2) C 8 s( 0.93%)p99.99( 99.07%) + 0.0000 -0.0184 0.0949 -0.0421 -0.9886 + 0.0076 0.1069 0.0000 -0.0091 + 121. (0.00082) RY ( 3) C 8 s( 0.02%)p99.99( 99.98%) + 0.0000 0.0001 0.0152 0.0004 -0.0194 + 0.0005 -0.1086 -0.0051 0.9938 + 122. (0.00035) RY ( 4) C 8 s( 99.06%)p 0.01( 0.94%) + 0.0000 0.0005 0.9953 0.0144 0.0948 + -0.0023 -0.0025 0.0003 -0.0137 + 123. (0.00193) RY ( 1)Br 9 s( 0.00%)p 1.00( 18.48%)d 4.41( 81.52%) + 0.0000 0.0000 0.0000 0.0000 0.0001 + 0.0000 0.0000 0.0002 -0.0098 0.0000 + 0.0000 0.0011 -0.0442 0.0000 0.0000 + -0.0097 0.4273 0.0000 0.0947 0.0000 + -0.8881 0.0000 0.1274 0.0000 0.0334 + 0.0000 -0.0126 + 124. (0.00098) RY ( 2)Br 9 s( 0.00%)p 1.00( 82.27%)d 0.22( 17.73%) + 0.0000 0.0000 0.0000 0.0006 0.0032 + 0.0000 0.0000 -0.0027 -0.1269 0.0000 + 0.0000 -0.0082 -0.8927 0.0000 0.0000 + -0.0009 -0.0984 0.0000 0.4064 0.0000 + 0.0449 0.0000 -0.0035 0.0000 0.0997 + 0.0000 0.0097 + 125. (0.00060) RY ( 3)Br 9 s( 23.04%)p 1.70( 39.20%)d 1.64( 37.76%) + 0.0000 0.0000 0.0000 0.0062 0.4800 + 0.0000 0.0000 0.0139 -0.6178 0.0000 + 0.0000 -0.0021 0.1009 0.0000 0.0000 + 0.0001 -0.0043 0.0000 0.1506 0.0000 + -0.0059 0.0000 0.0151 0.0000 -0.5379 + 0.0000 0.2554 + 126. (0.00025) RY ( 4)Br 9 s( 3.44%)p10.73( 36.92%)d17.33( 59.63%) + 0.0000 0.0000 0.0000 -0.0249 0.1838 + 0.0000 0.0000 0.1010 -0.5967 0.0000 + 0.0000 -0.0159 0.0524 0.0000 0.0000 + 0.0009 -0.0030 0.0000 -0.2074 0.0000 + 0.0114 0.0000 0.0169 0.0000 0.5871 + 0.0000 -0.4562 + 127. (0.00011) RY ( 5)Br 9 s( 0.01%)p 1.00( 17.70%)d 4.65( 82.30%) + 0.0000 0.0000 0.0000 -0.0011 0.0070 + 0.0000 0.0000 0.0075 0.0302 0.0000 + 0.0000 0.0195 0.4164 0.0000 0.0000 + 0.0024 0.0472 0.0000 0.8567 0.0000 + 0.0984 0.0000 -0.0374 0.0000 0.2786 + 0.0000 -0.0179 + 128. (0.00004) RY ( 6)Br 9 s( 0.02%)p 1.14( 0.02%)d99.99( 99.96%) + 129. (0.00003) RY ( 7)Br 9 s( 7.76%)p 0.05( 0.35%)d11.84( 91.89%) + 130. (0.00002) RY ( 8)Br 9 s( 0.02%)p99.99( 81.47%)d99.99( 18.51%) + 131. (0.00001) RY ( 9)Br 9 s( 65.51%)p 0.37( 24.48%)d 0.15( 10.01%) + 132. (0.00541) RY ( 1) C 10 s( 0.62%)p99.99( 99.38%) + 0.0000 0.0054 0.0783 -0.0064 -0.8291 + -0.0338 -0.5475 -0.0033 -0.0738 + 133. (0.00332) RY ( 2) C 10 s( 0.09%)p99.99( 99.91%) + 0.0000 0.0032 0.0292 -0.0390 0.5547 + 0.0230 -0.8272 0.0017 -0.0718 + 134. (0.00047) RY ( 3) C 10 s( 99.12%)p 0.01( 0.88%) + 0.0000 -0.0046 0.9956 0.0095 0.0473 + 0.0209 0.0631 0.0033 0.0454 + 135. (0.00032) RY ( 4) C 10 s( 0.14%)p99.99( 99.86%) + 0.0000 -0.0002 0.0376 0.0005 0.0236 + 0.0021 0.1034 -0.0119 -0.9936 + 136. (0.00629) RY ( 1) C 11 s( 0.29%)p99.99( 99.71%) + 0.0000 0.0003 0.0540 0.0090 -0.8587 + 0.0327 0.5084 0.0037 -0.0007 + 137. (0.00377) RY ( 2) C 11 s( 1.51%)p65.38( 98.49%) + 0.0000 0.0026 0.1227 0.0404 -0.4956 + 0.0008 -0.8510 0.0014 -0.1158 + 138. (0.00042) RY ( 3) C 11 s( 96.68%)p 0.03( 3.32%) + 0.0000 -0.0044 0.9832 -0.0119 0.1151 + 0.0172 0.0889 0.0018 -0.1079 + 139. (0.00025) RY ( 4) C 11 s( 1.48%)p66.41( 98.52%) + 0.0000 -0.0003 0.1218 -0.0003 -0.0462 + 0.0028 -0.0899 0.0083 0.9874 + 140. (0.00454) RY ( 1) C 12 s( 0.08%)p99.99( 99.92%) + 0.0000 -0.0046 0.0273 0.0123 0.9605 + -0.0031 0.2713 -0.0009 0.0543 + 141. (0.00326) RY ( 2) C 12 s( 10.84%)p 8.23( 89.16%) + 0.0000 0.0018 0.3292 0.0028 0.2494 + 0.0125 -0.9102 0.0030 -0.0291 + 142. (0.00131) RY ( 3) C 12 s( 88.23%)p 0.13( 11.77%) + 0.0000 -0.0061 0.9393 -0.0135 -0.1184 + -0.0051 0.3038 0.0037 0.1055 + 143. (0.00027) RY ( 4) C 12 s( 0.84%)p99.99( 99.16%) + 0.0000 -0.0014 0.0917 0.0000 0.0326 + 0.0019 0.0739 0.0044 -0.9925 + 144. (0.00102) RY ( 1) H 13 s(100.00%) + -0.0015 1.0000 + 145. (0.00189) RY ( 1) H 14 s(100.00%) + -0.0043 1.0000 + 146. (0.00128) RY ( 1) H 15 s(100.00%) + -0.0016 1.0000 + 147. (0.00207) RY ( 1) H 16 s(100.00%) + -0.0030 1.0000 + 148. (0.00125) RY ( 1) H 17 s(100.00%) + -0.0027 1.0000 + 149. (0.00117) RY ( 1) H 18 s(100.00%) + -0.0027 1.0000 + 150. (0.00325) RY ( 1) H 19 s(100.00%) + -0.0055 1.0000 + + + 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 + =============================================================================== + 26. LP ( 1) O 1 -- -- 96.7 117.0 -- -- -- -- + 27. LP ( 2) O 1 -- -- 91.7 22.8 -- -- -- -- + 28. LP ( 1) O 3 -- -- 96.7 175.3 -- -- -- -- + 29. LP ( 2) O 3 -- -- 161.0 306.9 -- -- -- -- + 31. LP ( 2)Br 9 -- -- 96.4 260.7 -- -- -- -- + 32. LP ( 3)Br 9 -- -- 173.5 90.1 -- -- -- -- + 33. BD ( 1) O 1- C 2 83.8 292.8 75.2 292.3 8.6 88.1 113.8 8.2 + 34. BD ( 2) O 1- C 2 83.8 292.8 165.9 286.2 82.2 178.1 146.3 82.2 + 35. BD ( 1) C 2- O 3 87.4 232.3 86.7 229.8 2.6 91.9 51.3 1.2 + 36. BD ( 1) C 2- C 12 87.8 349.9 -- -- -- 91.3 171.3 1.6 + 37. BD ( 1) O 3- C 4 70.3 294.7 68.5 296.1 2.3 110.1 113.0 1.6 + 38. BD ( 1) C 4- C 5 120.2 344.0 121.4 343.3 1.4 60.0 165.3 1.1 + 39. BD ( 1) C 4- H 13 97.5 223.3 98.1 222.4 1.1 -- -- -- + 40. BD ( 1) C 4- H 14 12.3 23.4 12.8 30.7 1.7 -- -- -- + 41. BD ( 1) C 5- C 6 84.4 49.1 84.6 47.8 1.3 96.2 231.1 2.1 + 45. BD ( 1) C 6- C 12 84.7 111.8 83.8 112.3 1.0 94.4 290.7 1.5 + 46. BD ( 2) C 6- C 12 84.7 111.8 172.7 85.0 88.8 174.6 70.9 88.8 + 47. BD ( 1) C 7- C 8 84.3 52.3 84.5 50.2 2.1 95.8 234.9 2.6 + 48. BD ( 2) C 7- C 8 84.3 52.3 173.8 77.9 90.1 6.4 260.0 90.0 + 51. BD ( 1) C 8- C 10 84.8 111.5 84.5 108.8 2.7 94.9 293.8 2.3 + 52. BD ( 1) C 10- C 11 90.5 172.3 -- -- -- 89.2 353.2 1.0 + 53. BD ( 2) C 10- C 11 90.5 172.3 173.9 78.7 89.9 174.2 75.9 89.9 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 1. CR ( 1) O 1 82. RY ( 2) O 1 0.90 21.31 0.124 + 3. CR ( 1) O 3 94. RY ( 1) O 3 0.76 21.06 0.113 + 21. CR (13)Br 9 125. RY ( 3)Br 9 0.89 3.89 0.053 + 26. LP ( 1) O 1 59. BD*( 1) C 2- O 3 0.58 1.06 0.022 + 26. LP ( 1) O 1 60. BD*( 1) C 2- C 12 2.38 1.14 0.046 + 26. LP ( 1) O 1 90. RY ( 1) C 2 13.48 1.61 0.131 + 27. LP ( 2) O 1 59. BD*( 1) C 2- O 3 49.83 0.74 0.172 + 27. LP ( 2) O 1 60. BD*( 1) C 2- C 12 24.31 0.82 0.126 + 27. LP ( 2) O 1 61. BD*( 1) O 3- C 4 0.71 0.63 0.019 + 27. LP ( 2) O 1 80. BD*( 1) C 11- H 19 0.57 0.89 0.020 + 27. LP ( 2) O 1 91. RY ( 2) C 2 0.85 1.37 0.030 + 28. LP ( 1) O 3 57. BD*( 1) O 1- C 2 3.00 1.27 0.055 + 28. LP ( 1) O 3 58. BD*( 2) O 1- C 2 0.66 0.66 0.019 + 28. LP ( 1) O 3 60. BD*( 1) C 2- C 12 6.76 1.08 0.076 + 28. LP ( 1) O 3 62. BD*( 1) C 4- C 5 2.60 1.01 0.046 + 28. LP ( 1) O 3 63. BD*( 1) C 4- H 13 2.05 1.11 0.043 + 28. LP ( 1) O 3 91. RY ( 2) C 2 3.12 1.63 0.064 + 28. LP ( 1) O 3 103. RY ( 1) C 4 0.84 1.57 0.032 + 28. LP ( 1) O 3 104. RY ( 2) C 4 0.57 1.64 0.027 + 29. LP ( 2) O 3 57. BD*( 1) O 1- C 2 2.39 1.07 0.045 + 29. LP ( 2) O 3 58. BD*( 2) O 1- C 2 61.54 0.46 0.150 + 29. LP ( 2) O 3 62. BD*( 1) C 4- C 5 4.75 0.81 0.055 + 29. LP ( 2) O 3 64. BD*( 1) C 4- H 14 7.63 0.89 0.074 + 29. LP ( 2) O 3 66. BD*( 1) C 5- H 15 0.56 0.89 0.020 + 30. LP ( 1)Br 9 120. RY ( 2) C 8 0.80 2.12 0.037 + 31. LP ( 2)Br 9 71. BD*( 1) C 7- C 8 3.12 1.02 0.050 + 31. LP ( 2)Br 9 75. BD*( 1) C 8- C 10 3.14 1.01 0.050 + 31. LP ( 2)Br 9 119. RY ( 1) C 8 1.21 1.45 0.037 + 32. LP ( 3)Br 9 72. BD*( 2) C 7- C 8 16.68 0.40 0.073 + 33. BD ( 1) O 1- C 2 60. BD*( 1) C 2- C 12 0.70 1.51 0.029 + 33. BD ( 1) O 1- C 2 61. BD*( 1) O 3- C 4 0.78 1.32 0.029 + 33. BD ( 1) O 1- C 2 69. BD*( 1) C 6- C 12 0.59 1.67 0.028 + 34. BD ( 2) O 1- C 2 58. BD*( 2) O 1- C 2 0.70 0.54 0.017 + 34. BD ( 2) O 1- C 2 70. BD*( 2) C 6- C 12 6.66 0.52 0.053 + 35. BD ( 1) C 2- O 3 63. BD*( 1) C 4- H 13 0.68 1.42 0.028 + 35. BD ( 1) C 2- O 3 79. BD*( 1) C 11- C 12 0.87 1.56 0.033 + 35. BD ( 1) C 2- O 3 103. RY ( 1) C 4 1.20 1.89 0.042 + 36. BD ( 1) C 2- C 12 68. BD*( 1) C 6- C 7 1.90 1.36 0.045 + 36. BD ( 1) C 2- C 12 69. BD*( 1) C 6- C 12 2.47 1.36 0.052 + 36. BD ( 1) C 2- C 12 76. BD*( 1) C 10- C 11 1.66 1.37 0.043 + 36. BD ( 1) C 2- C 12 79. BD*( 1) C 11- C 12 2.21 1.36 0.049 + 36. BD ( 1) C 2- C 12 81. RY ( 1) O 1 0.95 2.52 0.044 + 36. BD ( 1) C 2- C 12 95. RY ( 2) O 3 0.51 2.59 0.033 + 36. BD ( 1) C 2- C 12 111. RY ( 1) C 6 1.89 2.20 0.058 + 36. BD ( 1) C 2- C 12 136. RY ( 1) C 11 1.99 1.98 0.056 + 37. BD ( 1) O 3- C 4 57. BD*( 1) O 1- C 2 3.68 1.50 0.066 + 37. BD ( 1) O 3- C 4 58. BD*( 2) O 1- C 2 1.23 0.89 0.029 + 37. BD ( 1) O 3- C 4 66. BD*( 1) C 5- H 15 1.13 1.32 0.034 + 37. BD ( 1) O 3- C 4 91. RY ( 2) C 2 1.80 1.86 0.052 + 38. BD ( 1) C 4- C 5 63. BD*( 1) C 4- H 13 0.60 1.19 0.024 + 38. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 6 1.06 1.14 0.031 + 38. BD ( 1) C 4- C 5 66. BD*( 1) C 5- H 15 0.70 1.17 0.026 + 38. BD ( 1) C 4- C 5 67. BD*( 1) C 5- H 16 0.63 1.17 0.024 + 38. BD ( 1) C 4- C 5 68. BD*( 1) C 6- C 7 2.07 1.32 0.047 + 38. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 12 1.09 0.72 0.025 + 38. BD ( 1) C 4- C 5 112. RY ( 2) C 6 0.93 1.93 0.038 + 39. BD ( 1) C 4- H 13 59. BD*( 1) C 2- O 3 1.80 1.03 0.038 + 39. BD ( 1) C 4- H 13 65. BD*( 1) C 5- C 6 2.12 1.09 0.043 + 40. BD ( 1) C 4- H 14 67. BD*( 1) C 5- H 16 2.14 1.11 0.044 + 40. BD ( 1) C 4- H 14 96. RY ( 3) O 3 0.52 2.48 0.032 + 40. BD ( 1) C 4- H 14 107. RY ( 1) C 5 0.62 1.69 0.029 + 41. BD ( 1) C 5- C 6 61. BD*( 1) O 3- C 4 0.56 0.97 0.021 + 41. BD ( 1) C 5- C 6 62. BD*( 1) C 4- C 5 0.76 1.09 0.026 + 41. BD ( 1) C 5- C 6 63. BD*( 1) C 4- H 13 1.21 1.19 0.034 + 41. BD ( 1) C 5- C 6 66. BD*( 1) C 5- H 15 0.77 1.17 0.027 + 41. BD ( 1) C 5- C 6 67. BD*( 1) C 5- H 16 0.78 1.16 0.027 + 41. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 2.61 1.32 0.052 + 41. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 12 2.36 1.32 0.050 + 41. BD ( 1) C 5- C 6 71. BD*( 1) C 7- C 8 1.65 1.30 0.041 + 41. BD ( 1) C 5- C 6 79. BD*( 1) C 11- C 12 2.25 1.32 0.049 + 41. BD ( 1) C 5- C 6 104. RY ( 2) C 4 0.84 1.72 0.034 + 41. BD ( 1) C 5- C 6 115. RY ( 1) C 7 2.08 2.02 0.058 + 41. BD ( 1) C 5- C 6 140. RY ( 1) C 12 1.86 2.15 0.056 + 42. BD ( 1) C 5- H 15 61. BD*( 1) O 3- C 4 4.97 0.90 0.060 + 42. BD ( 1) C 5- H 15 65. BD*( 1) C 5- C 6 0.57 1.07 0.022 + 42. BD ( 1) C 5- H 15 69. BD*( 1) C 6- C 12 2.10 1.25 0.046 + 42. BD ( 1) C 5- H 15 70. BD*( 2) C 6- C 12 1.54 0.64 0.028 + 43. BD ( 1) C 5- H 16 61. BD*( 1) O 3- C 4 0.89 0.89 0.025 + 43. BD ( 1) C 5- H 16 64. BD*( 1) C 4- H 14 2.25 1.08 0.044 + 43. BD ( 1) C 5- H 16 65. BD*( 1) C 5- C 6 0.62 1.06 0.023 + 43. BD ( 1) C 5- H 16 70. BD*( 2) C 6- C 12 6.55 0.63 0.057 + 43. BD ( 1) C 5- H 16 103. RY ( 1) C 4 0.64 1.57 0.028 + 43. BD ( 1) C 5- H 16 113. RY ( 3) C 6 0.71 1.54 0.030 + 44. BD ( 1) C 6- C 7 60. BD*( 1) C 2- C 12 2.39 1.22 0.048 + 44. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 2.40 1.20 0.048 + 44. BD ( 1) C 6- C 7 69. BD*( 1) C 6- C 12 4.38 1.37 0.069 + 44. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 3.29 1.36 0.060 + 44. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 17 1.83 1.27 0.043 + 44. BD ( 1) C 6- C 7 74. BD*( 1) C 8-Br 9 3.51 0.88 0.050 + 44. BD ( 1) C 6- C 7 107. RY ( 1) C 5 1.09 1.81 0.040 + 44. BD ( 1) C 6- C 7 119. RY ( 1) C 8 2.04 1.79 0.054 + 44. BD ( 1) C 6- C 7 120. RY ( 2) C 8 0.82 2.07 0.037 + 44. BD ( 1) C 6- C 7 140. RY ( 1) C 12 1.68 2.21 0.054 + 45. BD ( 1) C 6- C 12 57. BD*( 1) O 1- C 2 1.42 1.40 0.040 + 45. BD ( 1) C 6- C 12 60. BD*( 1) C 2- C 12 2.09 1.21 0.045 + 45. BD ( 1) C 6- C 12 65. BD*( 1) C 5- C 6 2.35 1.20 0.047 + 45. BD ( 1) C 6- C 12 66. BD*( 1) C 5- H 15 0.54 1.22 0.023 + 45. BD ( 1) C 6- C 12 68. BD*( 1) C 6- C 7 3.92 1.38 0.066 + 45. BD ( 1) C 6- C 12 73. BD*( 1) C 7- H 17 1.74 1.27 0.042 + 45. BD ( 1) C 6- C 12 79. BD*( 1) C 11- C 12 4.69 1.38 0.072 + 45. BD ( 1) C 6- C 12 80. BD*( 1) C 11- H 19 1.45 1.29 0.039 + 45. BD ( 1) C 6- C 12 91. RY ( 2) C 2 1.40 1.76 0.044 + 45. BD ( 1) C 6- C 12 107. RY ( 1) C 5 1.06 1.81 0.039 + 45. BD ( 1) C 6- C 12 115. RY ( 1) C 7 0.56 2.07 0.030 + 45. BD ( 1) C 6- C 12 116. RY ( 2) C 7 1.61 1.70 0.047 + 45. BD ( 1) C 6- C 12 136. RY ( 1) C 11 1.91 2.00 0.055 + 46. BD ( 2) C 6- C 12 58. BD*( 2) O 1- C 2 24.04 0.40 0.088 + 46. BD ( 2) C 6- C 12 66. BD*( 1) C 5- H 15 1.11 0.84 0.027 + 46. BD ( 2) C 6- C 12 67. BD*( 1) C 5- H 16 3.12 0.84 0.046 + 46. BD ( 2) C 6- C 12 72. BD*( 2) C 7- C 8 33.75 0.37 0.099 + 46. BD ( 2) C 6- C 12 77. BD*( 2) C 10- C 11 36.20 0.39 0.106 + 46. BD ( 2) C 6- C 12 118. RY ( 4) C 7 0.94 1.25 0.031 + 46. BD ( 2) C 6- C 12 139. RY ( 4) C 11 1.17 1.25 0.034 + 47. BD ( 1) C 7- C 8 65. BD*( 1) C 5- C 6 2.30 1.22 0.047 + 47. BD ( 1) C 7- C 8 68. BD*( 1) C 6- C 7 3.05 1.40 0.058 + 47. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 17 2.04 1.29 0.046 + 47. BD ( 1) C 7- C 8 75. BD*( 1) C 8- C 10 3.73 1.38 0.064 + 47. BD ( 1) C 7- C 8 78. BD*( 1) C 10- H 18 1.63 1.30 0.041 + 47. BD ( 1) C 7- C 8 111. RY ( 1) C 6 0.68 2.23 0.035 + 47. BD ( 1) C 7- C 8 112. RY ( 2) C 6 2.31 2.00 0.061 + 47. BD ( 1) C 7- C 8 132. RY ( 1) C 10 1.35 2.07 0.047 + 47. BD ( 1) C 7- C 8 133. RY ( 2) C 10 0.79 1.76 0.033 + 48. BD ( 2) C 7- C 8 70. BD*( 2) C 6- C 12 36.74 0.40 0.108 + 48. BD ( 2) C 7- C 8 77. BD*( 2) C 10- C 11 29.20 0.41 0.097 + 48. BD ( 2) C 7- C 8 123. RY ( 1)Br 9 1.41 1.02 0.034 + 48. BD ( 2) C 7- C 8 135. RY ( 4) C 10 1.19 1.27 0.035 + 49. BD ( 1) C 7- H 17 65. BD*( 1) C 5- C 6 0.59 1.08 0.023 + 49. BD ( 1) C 7- H 17 68. BD*( 1) C 6- C 7 1.26 1.26 0.035 + 49. BD ( 1) C 7- H 17 69. BD*( 1) C 6- C 12 2.96 1.25 0.054 + 49. BD ( 1) C 7- H 17 71. BD*( 1) C 7- C 8 1.03 1.24 0.032 + 49. BD ( 1) C 7- H 17 74. BD*( 1) C 8-Br 9 0.82 0.76 0.022 + 49. BD ( 1) C 7- H 17 75. BD*( 1) C 8- C 10 2.62 1.23 0.051 + 49. BD ( 1) C 7- H 17 111. RY ( 1) C 6 1.75 2.09 0.054 + 49. BD ( 1) C 7- H 17 120. RY ( 2) C 8 1.72 1.95 0.052 + 50. BD ( 1) C 8-Br 9 68. BD*( 1) C 6- C 7 2.33 1.31 0.049 + 50. BD ( 1) C 8-Br 9 76. BD*( 1) C 10- C 11 2.16 1.31 0.048 + 50. BD ( 1) C 8-Br 9 115. RY ( 1) C 7 2.52 2.00 0.063 + 50. BD ( 1) C 8-Br 9 132. RY ( 1) C 10 2.49 1.98 0.063 + 51. BD ( 1) C 8- C 10 71. BD*( 1) C 7- C 8 3.74 1.38 0.064 + 51. BD ( 1) C 8- C 10 73. BD*( 1) C 7- H 17 1.74 1.29 0.042 + 51. BD ( 1) C 8- C 10 76. BD*( 1) C 10- C 11 2.57 1.40 0.054 + 51. BD ( 1) C 8- C 10 78. BD*( 1) C 10- H 18 1.92 1.30 0.045 + 51. BD ( 1) C 8- C 10 80. BD*( 1) C 11- H 19 1.55 1.31 0.040 + 51. BD ( 1) C 8- C 10 115. RY ( 1) C 7 0.96 2.09 0.040 + 51. BD ( 1) C 8- C 10 116. RY ( 2) C 7 1.28 1.72 0.042 + 51. BD ( 1) C 8- C 10 137. RY ( 2) C 11 2.74 1.86 0.064 + 52. BD ( 1) C 10- C 11 60. BD*( 1) C 2- C 12 2.21 1.21 0.046 + 52. BD ( 1) C 10- C 11 74. BD*( 1) C 8-Br 9 3.82 0.88 0.052 + 52. BD ( 1) C 10- C 11 75. BD*( 1) C 8- C 10 2.95 1.35 0.056 + 52. BD ( 1) C 10- C 11 78. BD*( 1) C 10- H 18 1.69 1.28 0.042 + 52. BD ( 1) C 10- C 11 79. BD*( 1) C 11- C 12 2.92 1.38 0.057 + 52. BD ( 1) C 10- C 11 80. BD*( 1) C 11- H 19 1.63 1.29 0.041 + 52. BD ( 1) C 10- C 11 119. RY ( 1) C 8 1.75 1.79 0.050 + 52. BD ( 1) C 10- C 11 120. RY ( 2) C 8 0.94 2.06 0.039 + 52. BD ( 1) C 10- C 11 141. RY ( 2) C 12 2.34 2.08 0.062 + 53. BD ( 2) C 10- C 11 70. BD*( 2) C 6- C 12 32.41 0.38 0.099 + 53. BD ( 2) C 10- C 11 72. BD*( 2) C 7- C 8 39.39 0.36 0.107 + 53. BD ( 2) C 10- C 11 121. RY ( 3) C 8 0.54 1.26 0.023 + 53. BD ( 2) C 10- C 11 143. RY ( 4) C 12 0.57 1.33 0.025 + 54. BD ( 1) C 10- H 18 71. BD*( 1) C 7- C 8 2.67 1.23 0.051 + 54. BD ( 1) C 10- H 18 74. BD*( 1) C 8-Br 9 0.82 0.76 0.022 + 54. BD ( 1) C 10- H 18 75. BD*( 1) C 8- C 10 0.95 1.23 0.031 + 54. BD ( 1) C 10- H 18 76. BD*( 1) C 10- C 11 1.13 1.26 0.034 + 54. BD ( 1) C 10- H 18 79. BD*( 1) C 11- C 12 2.60 1.25 0.051 + 54. BD ( 1) C 10- H 18 120. RY ( 2) C 8 1.59 1.94 0.050 + 54. BD ( 1) C 10- H 18 136. RY ( 1) C 11 1.15 1.87 0.042 + 55. BD ( 1) C 11- C 12 59. BD*( 1) C 2- O 3 2.03 1.13 0.043 + 55. BD ( 1) C 11- C 12 60. BD*( 1) C 2- C 12 2.46 1.21 0.049 + 55. BD ( 1) C 11- C 12 65. BD*( 1) C 5- C 6 2.12 1.19 0.045 + 55. BD ( 1) C 11- C 12 69. BD*( 1) C 6- C 12 4.93 1.37 0.073 + 55. BD ( 1) C 11- C 12 76. BD*( 1) C 10- C 11 2.59 1.38 0.053 + 55. BD ( 1) C 11- C 12 78. BD*( 1) C 10- H 18 1.75 1.27 0.042 + 55. BD ( 1) C 11- C 12 80. BD*( 1) C 11- H 19 1.68 1.28 0.041 + 55. BD ( 1) C 11- C 12 90. RY ( 1) C 2 2.30 1.68 0.055 + 55. BD ( 1) C 11- C 12 111. RY ( 1) C 6 1.23 2.20 0.047 + 55. BD ( 1) C 11- C 12 112. RY ( 2) C 6 1.03 1.97 0.040 + 55. BD ( 1) C 11- C 12 133. RY ( 2) C 10 2.27 1.73 0.056 + 56. BD ( 1) C 11- H 19 60. BD*( 1) C 2- C 12 0.76 1.08 0.026 + 56. BD ( 1) C 11- H 19 69. BD*( 1) C 6- C 12 3.28 1.24 0.057 + 56. BD ( 1) C 11- H 19 75. BD*( 1) C 8- C 10 2.82 1.22 0.052 + 56. BD ( 1) C 11- H 19 76. BD*( 1) C 10- C 11 1.03 1.25 0.032 + 56. BD ( 1) C 11- H 19 79. BD*( 1) C 11- C 12 1.09 1.25 0.033 + 56. BD ( 1) C 11- H 19 132. RY ( 1) C 10 1.42 1.91 0.046 + 56. BD ( 1) C 11- H 19 140. RY ( 1) C 12 1.62 2.08 0.052 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99989 -19.12776 82(g) + 2. CR ( 1) C 2 1.99983 -10.36287 + 3. CR ( 1) O 3 1.99985 -19.19342 94(g) + 4. CR ( 1) C 4 1.99977 -10.30429 + 5. CR ( 1) C 5 1.99976 -10.26029 + 6. CR ( 1) C 6 1.99989 -10.27480 + 7. CR ( 1) C 7 1.99985 -10.26023 + 8. CR ( 1) C 8 1.99989 -10.30921 + 9. CR ( 1)Br 9 2.00000 -21.12424 + 10. CR ( 2)Br 9 2.00000 -450.58399 + 11. CR ( 3)Br 9 1.99999 -79.94097 + 12. CR ( 4)Br 9 2.00000 -7.17322 + 13. CR ( 5)Br 9 1.99999 -55.69180 + 14. CR ( 6)Br 9 2.00000 -7.15889 + 15. CR ( 7)Br 9 1.99999 -55.68824 + 16. CR ( 8)Br 9 2.00000 -7.15888 + 17. CR ( 9)Br 9 2.00000 -55.68819 + 18. CR (10)Br 9 1.99967 -2.78256 + 19. CR (11)Br 9 1.99987 -2.78260 + 20. CR (12)Br 9 1.99999 -2.77137 + 21. CR (13)Br 9 1.99944 -2.78277 125(g) + 22. CR (14)Br 9 1.99980 -2.77519 + 23. CR ( 1) C 10 1.99986 -10.25726 + 24. CR ( 1) C 11 1.99984 -10.25713 + 25. CR ( 1) C 12 1.99988 -10.26174 + 26. LP ( 1) O 1 1.97974 -0.63437 90(v),60(v),59(v) + 27. LP ( 2) O 1 1.84053 -0.31508 59(v),60(v),91(v),61(r) + 80(r) + 28. LP ( 1) O 3 1.96150 -0.57925 60(v),91(v),57(v),62(v) + 63(v),103(v),58(v),104(v) + 29. LP ( 2) O 3 1.80253 -0.37958 58(v),64(v),62(v),57(v) + 66(r) + 30. LP ( 1)Br 9 1.99725 -0.76755 120(v) + 31. LP ( 2)Br 9 1.98155 -0.37113 75(v),71(v),119(v) + 32. LP ( 3)Br 9 1.93831 -0.36589 72(v) + 33. BD ( 1) O 1- C 2 1.99680 -1.00517 61(v),60(g),69(v) + 34. BD ( 2) O 1- C 2 1.98200 -0.46567 70(v),58(g) + 35. BD ( 1) C 2- O 3 1.99381 -0.89084 103(v),79(v),63(v) + 36. BD ( 1) C 2- C 12 1.98262 -0.69822 69(g),79(g),136(v),68(v) + 111(v),76(v),81(v),95(v) + 37. BD ( 1) O 3- C 4 1.98641 -0.80881 57(v),91(v),58(v),66(v) + 38. BD ( 1) C 4- C 5 1.98790 -0.65843 68(v),70(v),65(g),112(v) + 66(g),67(g),63(g) + 39. BD ( 1) C 4- H 13 1.98878 -0.59960 65(v),59(v) + 40. BD ( 1) C 4- H 14 1.99101 -0.59907 67(v),107(v),96(v) + 41. BD ( 1) C 5- C 6 1.97611 -0.65487 68(g),69(g),79(v),115(v) + 140(v),71(v),63(v),104(v) + 67(g),66(g),62(g),61(v) + 42. BD ( 1) C 5- H 15 1.97796 -0.58342 61(v),69(v),70(v),65(g) + 43. BD ( 1) C 5- H 16 1.97211 -0.57522 70(v),64(v),61(v),113(v) + 103(v),65(g) + 44. BD ( 1) C 6- C 7 1.96919 -0.71204 69(g),74(v),71(g),65(g) + 60(v),119(v),73(g),140(v) + 107(v),120(v) + 45. BD ( 1) C 6- C 12 1.96744 -0.71024 79(g),68(g),65(g),60(g) + 136(v),73(v),116(v),80(v) + 57(v),91(v),107(v),115(v) + 66(v) + 46. BD ( 2) C 6- C 12 1.64348 -0.32789 77(v),72(v),58(v),67(v) + 139(v),66(v),118(v) + 47. BD ( 1) C 7- C 8 1.97998 -0.73484 75(g),68(g),112(v),65(v) + 73(g),78(v),132(v),133(v) + 111(v) + 48. BD ( 2) C 7- C 8 1.67709 -0.34352 70(v),77(v),123(v),135(v) + 49. BD ( 1) C 7- H 17 1.98141 -0.59156 69(v),75(v),111(v),120(v) + 68(g),71(g),74(v),65(v) + 50. BD ( 1) C 8-Br 9 1.98750 -0.64364 115(v),132(v),68(v),76(v) + 51. BD ( 1) C 8- C 10 1.98071 -0.73309 71(g),137(v),76(g),78(g) + 73(v),80(v),116(v),115(v) + 52. BD ( 1) C 10- C 11 1.97402 -0.70991 74(v),75(g),79(g),141(v) + 60(v),119(v),78(g),80(g) + 120(v) + 53. BD ( 2) C 10- C 11 1.65402 -0.32459 72(v),70(v),143(v),121(v) + 54. BD ( 1) C 10- H 18 1.98221 -0.58826 71(v),79(v),120(v),136(v) + 76(g),75(g),74(v) + 55. BD ( 1) C 11- C 12 1.97150 -0.70445 69(g),76(g),60(g),90(v) + 133(v),65(v),59(v),78(v) + 80(g),111(v),112(v) + 56. BD ( 1) C 11- H 19 1.98121 -0.58068 69(v),75(v),140(v),132(v) + 79(g),76(g),60(v) + ------ non-Lewis ---------------------------------- + 57. BD*( 1) O 1- C 2 0.02059 0.68759 + 58. BD*( 2) O 1- C 2 0.23019 0.07697 + 59. BD*( 1) C 2- O 3 0.10271 0.42573 + 60. BD*( 1) C 2- C 12 0.07306 0.50319 + 61. BD*( 1) O 3- C 4 0.02427 0.31927 + 62. BD*( 1) C 4- C 5 0.01923 0.43146 + 63. BD*( 1) C 4- H 13 0.01067 0.53348 + 64. BD*( 1) C 4- H 14 0.01957 0.50977 + 65. BD*( 1) C 5- C 6 0.02113 0.48647 + 66. BD*( 1) C 5- H 15 0.00978 0.51074 + 67. BD*( 1) C 5- H 16 0.01318 0.50948 + 68. BD*( 1) C 6- C 7 0.02248 0.66530 + 69. BD*( 1) C 6- C 12 0.02928 0.66173 + 70. BD*( 2) C 6- C 12 0.37962 0.05852 + 71. BD*( 1) C 7- C 8 0.02149 0.64406 + 72. BD*( 2) C 7- C 8 0.37832 0.03789 + 73. BD*( 1) C 7- H 17 0.01211 0.55649 + 74. BD*( 1) C 8-Br 9 0.02428 0.17177 + 75. BD*( 1) C 8- C 10 0.02239 0.64063 + 76. BD*( 1) C 10- C 11 0.01545 0.67080 + 77. BD*( 2) C 10- C 11 0.29361 0.06490 + 78. BD*( 1) C 10- H 18 0.01142 0.56986 + 79. BD*( 1) C 11- C 12 0.02133 0.66608 + 80. BD*( 1) C 11- H 19 0.01388 0.57715 + 81. RY ( 1) O 1 0.00086 1.81844 + 82. RY ( 2) O 1 0.00059 2.18030 + 83. RY ( 3) O 1 0.00038 1.68603 + 84. RY ( 4) O 1 0.00011 2.40975 + 85. RY ( 5) O 1 0.00004 2.05851 + 86. RY ( 6) O 1 0.00002 1.95891 + 87. RY ( 7) O 1 0.00002 1.90565 + 88. RY ( 8) O 1 0.00000 1.95076 + 89. RY ( 9) O 1 0.00000 1.93763 + 90. RY ( 1) C 2 0.01671 0.97455 + 91. RY ( 2) C 2 0.01064 1.05220 + 92. RY ( 3) C 2 0.00137 0.84808 + 93. RY ( 4) C 2 0.00050 0.90680 + 94. RY ( 1) O 3 0.00186 1.86381 + 95. RY ( 2) O 3 0.00115 1.89524 + 96. RY ( 3) O 3 0.00081 1.88592 + 97. RY ( 4) O 3 0.00023 2.33648 + 98. RY ( 5) O 3 0.00022 1.95917 + 99. RY ( 6) O 3 0.00015 2.13690 + 100. RY ( 7) O 3 0.00003 1.94808 + 101. RY ( 8) O 3 0.00003 2.00848 + 102. RY ( 9) O 3 0.00001 1.94408 + 103. RY ( 1) C 4 0.00272 0.99566 + 104. RY ( 2) C 4 0.00208 1.06253 + 105. RY ( 3) C 4 0.00064 0.97920 + 106. RY ( 4) C 4 0.00033 1.02582 + 107. RY ( 1) C 5 0.00287 1.09509 + 108. RY ( 2) C 5 0.00114 0.97007 + 109. RY ( 3) C 5 0.00075 1.03992 + 110. RY ( 4) C 5 0.00022 1.06999 + 111. RY ( 1) C 6 0.00503 1.49930 + 112. RY ( 2) C 6 0.00401 1.26849 + 113. RY ( 3) C 6 0.00149 0.96338 + 114. RY ( 4) C 6 0.00048 0.81367 + 115. RY ( 1) C 7 0.00572 1.36064 + 116. RY ( 2) C 7 0.00369 0.98774 + 117. RY ( 3) C 7 0.00056 0.71392 + 118. RY ( 4) C 7 0.00034 0.92281 + 119. RY ( 1) C 8 0.00662 1.08137 + 120. RY ( 2) C 8 0.00511 1.35485 + 121. RY ( 3) C 8 0.00082 0.93484 + 122. RY ( 4) C 8 0.00035 0.70398 + 123. RY ( 1)Br 9 0.00193 0.67201 + 124. RY ( 2)Br 9 0.00098 0.73804 + 125. RY ( 3)Br 9 0.00060 1.11025 + 126. RY ( 4)Br 9 0.00025 0.80900 + 127. RY ( 5)Br 9 0.00011 0.93120 + 128. RY ( 6)Br 9 0.00004 0.63814 + 129. RY ( 7)Br 9 0.00003 0.66512 + 130. RY ( 8)Br 9 0.00002 0.76101 + 131. RY ( 9)Br 9 0.00001 0.71050 + 132. RY ( 1) C 10 0.00541 1.33251 + 133. RY ( 2) C 10 0.00332 1.02224 + 134. RY ( 3) C 10 0.00047 0.71683 + 135. RY ( 4) C 10 0.00032 0.92306 + 136. RY ( 1) C 11 0.00629 1.28513 + 137. RY ( 2) C 11 0.00377 1.12593 + 138. RY ( 3) C 11 0.00042 0.73709 + 139. RY ( 4) C 11 0.00025 0.92352 + 140. RY ( 1) C 12 0.00454 1.49935 + 141. RY ( 2) C 12 0.00326 1.36753 + 142. RY ( 3) C 12 0.00131 0.79542 + 143. RY ( 4) C 12 0.00027 1.00619 + 144. RY ( 1) H 13 0.00102 0.57848 + 145. RY ( 1) H 14 0.00189 0.60367 + 146. RY ( 1) H 15 0.00128 0.61453 + 147. RY ( 1) H 16 0.00207 0.61124 + 148. RY ( 1) H 17 0.00125 0.61775 + 149. RY ( 1) H 18 0.00117 0.60743 + 150. RY ( 1) H 19 0.00325 0.63493 + ------------------------------- + Total Lewis 110.08372 ( 98.2890%) + Valence non-Lewis 1.79005 ( 1.5983%) + Rydberg non-Lewis 0.12623 ( 0.1127%) + ------------------------------- + Total unit 1 112.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 3 2 9 3 END + BOND D 1 2 S 2 3 S 2 12 S 3 4 S 4 5 S 4 13 S 4 14 S 5 6 S 5 15 S 5 16 S 6 7 + D 6 12 D 7 8 S 7 17 S 8 9 S 8 10 D 10 11 S 10 18 S 11 12 S 11 19 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -21.12424 9. CR ( 1)Br 9 + 2. 2.00000 -450.58399 10. CR ( 2)Br 9 + 3. 2.00000 -7.17322 12. CR ( 4)Br 9 + 4. 2.00000 -7.15889 14. CR ( 6)Br 9 + 5. 2.00000 -7.15888 16. CR ( 8)Br 9 + 6. 2.00000 -55.68819 17. CR ( 9)Br 9 + 7. 1.99999 -55.68824 15. CR ( 7)Br 9 + 8. 1.99999 -79.94097 11. CR ( 3)Br 9 + 9. 1.99999 -2.77137 20. CR (12)Br 9 + 10. 1.99999 -55.69180 13. CR ( 5)Br 9 + 11. 1.99989 -19.12776 1. CR ( 1) O 1 + 12. 1.99989 -10.30921 8. CR ( 1) C 8 + 13. 1.99989 -10.27480 6. CR ( 1) C 6 + 14. 1.99988 -10.26174 25. CR ( 1) C 12 + 15. 1.99987 -2.78260 19. CR (11)Br 9 + 16. 1.99986 -10.25726 23. CR ( 1) C 10 + 17. 1.99985 -19.19342 3. CR ( 1) O 3 + 18. 1.99985 -10.26023 7. CR ( 1) C 7 + 19. 1.99984 -10.25713 24. CR ( 1) C 11 + 20. 1.99983 -10.36287 2. CR ( 1) C 2 + 21. 1.99980 -2.77519 22. CR (14)Br 9 + 22. 1.99977 -10.30429 4. CR ( 1) C 4 + 23. 1.99976 -10.26029 5. CR ( 1) C 5 + 24. 1.99967 -2.78256 18. CR (10)Br 9 + 25. 1.99944 -2.78277 21. CR (13)Br 9 + 26. 1.99725 -0.76755 30. LP ( 1)Br 9 + 27. 1.99680 -1.00517 33. BD ( 1) O 1- C 2 + 28. 1.99381 -0.89084 35. BD ( 1) C 2- O 3 + 29. 1.99101 -0.59907 40. BD ( 1) C 4- H 14 + 30. 1.98878 -0.59960 39. BD ( 1) C 4- H 13 + 31. 1.98790 -0.65843 38. BD ( 1) C 4- C 5 + 32. 1.98750 -0.64364 50. BD ( 1) C 8-Br 9 + 33. 1.98641 -0.80881 37. BD ( 1) O 3- C 4 + 34. 1.98262 -0.69822 36. BD ( 1) C 2- C 12 + 35. 1.98221 -0.58826 54. BD ( 1) C 10- H 18 + 36. 1.98200 -0.46567 34. BD ( 2) O 1- C 2 + 37. 1.98155 -0.37113 31. LP ( 2)Br 9 + 38. 1.98141 -0.59156 49. BD ( 1) C 7- H 17 + 39. 1.98121 -0.58068 56. BD ( 1) C 11- H 19 + 40. 1.98071 -0.73309 51. BD ( 1) C 8- C 10 + 41. 1.97998 -0.73484 47. BD ( 1) C 7- C 8 + 42. 1.97974 -0.63437 26. LP ( 1) O 1 + 43. 1.97796 -0.58342 42. BD ( 1) C 5- H 15 + 44. 1.97611 -0.65487 41. BD ( 1) C 5- C 6 + 45. 1.97402 -0.70991 52. BD ( 1) C 10- C 11 + 46. 1.97211 -0.57522 43. BD ( 1) C 5- H 16 + 47. 1.97150 -0.70445 55. BD ( 1) C 11- C 12 + 48. 1.96919 -0.71204 44. BD ( 1) C 6- C 7 + 49. 1.96744 -0.71024 45. BD ( 1) C 6- C 12 + 50. 1.96150 -0.57925 28. LP ( 1) O 3 + 51. 1.93831 -0.36589 32. LP ( 3)Br 9 + 52. 1.84053 -0.31508 27. LP ( 2) O 1 + 53. 1.80253 -0.37958 29. LP ( 2) O 3 + 54. 1.67709 -0.34352 48. BD ( 2) C 7- C 8 + 55. 1.65402 -0.32459 53. BD ( 2) C 10- C 11 + 56. 1.64348 -0.32789 46. BD ( 2) C 6- C 12 + 57. 0.37962 0.05852 70. BD*( 2) C 6- C 12 + 58. 0.37832 0.03789 72. BD*( 2) C 7- C 8 + 59. 0.29361 0.06490 77. BD*( 2) C 10- C 11 + 60. 0.23019 0.07697 58. BD*( 2) O 1- C 2 + 61. 0.10271 0.42573 59. BD*( 1) C 2- O 3 + 62. 0.07306 0.50319 60. BD*( 1) C 2- C 12 + 63. 0.02928 0.66173 69. BD*( 1) C 6- C 12 + 64. 0.02428 0.17177 74. BD*( 1) C 8-Br 9 + 65. 0.02427 0.31927 61. BD*( 1) O 3- C 4 + 66. 0.02248 0.66530 68. BD*( 1) C 6- C 7 + 67. 0.02239 0.64063 75. BD*( 1) C 8- C 10 + 68. 0.02149 0.64406 71. BD*( 1) C 7- C 8 + 69. 0.02133 0.66608 79. BD*( 1) C 11- C 12 + 70. 0.02113 0.48647 65. BD*( 1) C 5- C 6 + 71. 0.02059 0.68759 57. BD*( 1) O 1- C 2 + 72. 0.01957 0.50977 64. BD*( 1) C 4- H 14 + 73. 0.01923 0.43146 62. BD*( 1) C 4- C 5 + 74. 0.01671 0.97455 90. RY ( 1) C 2 + 75. 0.01545 0.67080 76. BD*( 1) C 10- C 11 + 76. 0.01388 0.57715 80. BD*( 1) C 11- H 19 + 77. 0.01318 0.50948 67. BD*( 1) C 5- H 16 + 78. 0.01211 0.55649 73. BD*( 1) C 7- H 17 + 79. 0.01142 0.56986 78. BD*( 1) C 10- H 18 + 80. 0.01067 0.53348 63. BD*( 1) C 4- H 13 + 81. 0.01064 1.05220 91. RY ( 2) C 2 + 82. 0.00978 0.51074 66. BD*( 1) C 5- H 15 + 83. 0.00662 1.08137 119. RY ( 1) C 8 + 84. 0.00629 1.28513 136. RY ( 1) C 11 + 85. 0.00572 1.36064 115. RY ( 1) C 7 + 86. 0.00541 1.33251 132. RY ( 1) C 10 + 87. 0.00511 1.35485 120. RY ( 2) C 8 + 88. 0.00503 1.49930 111. RY ( 1) C 6 + 89. 0.00454 1.49935 140. RY ( 1) C 12 + 90. 0.00401 1.26849 112. RY ( 2) C 6 + 91. 0.00377 1.12593 137. RY ( 2) C 11 + 92. 0.00369 0.98774 116. RY ( 2) C 7 + 93. 0.00332 1.02224 133. RY ( 2) C 10 + 94. 0.00326 1.36753 141. RY ( 2) C 12 + 95. 0.00325 0.63493 150. RY ( 1) H 19 + 96. 0.00287 1.09509 107. RY ( 1) C 5 + 97. 0.00272 0.99566 103. RY ( 1) C 4 + 98. 0.00208 1.06253 104. RY ( 2) C 4 + 99. 0.00207 0.61124 147. RY ( 1) H 16 + 100. 0.00193 0.67201 123. RY ( 1)Br 9 + 101. 0.00189 0.60367 145. RY ( 1) H 14 + 102. 0.00186 1.86381 94. RY ( 1) O 3 + 103. 0.00149 0.96338 113. RY ( 3) C 6 + 104. 0.00137 0.84808 92. RY ( 3) C 2 + 105. 0.00131 0.79542 142. RY ( 3) C 12 + 106. 0.00128 0.61453 146. RY ( 1) H 15 + 107. 0.00125 0.61775 148. RY ( 1) H 17 + 108. 0.00117 0.60743 149. RY ( 1) H 18 + 109. 0.00115 1.89524 95. RY ( 2) O 3 + 110. 0.00114 0.97007 108. RY ( 2) C 5 + 111. 0.00102 0.57848 144. RY ( 1) H 13 + 112. 0.00098 0.73804 124. RY ( 2)Br 9 + 113. 0.00086 1.81844 81. RY ( 1) O 1 + 114. 0.00081 1.88592 96. RY ( 3) O 3 + 115. 0.00082 0.93484 121. RY ( 3) C 8 + 116. 0.00075 1.03992 109. RY ( 3) C 5 + 117. 0.00064 0.97920 105. RY ( 3) C 4 + 118. 0.00060 1.11025 125. RY ( 3)Br 9 + 119. 0.00059 2.18030 82. RY ( 2) O 1 + 120. 0.00056 0.71392 117. RY ( 3) C 7 + 121. 0.00050 0.90680 93. RY ( 4) C 2 + 122. 0.00048 0.81367 114. RY ( 4) C 6 + 123. 0.00047 0.71683 134. RY ( 3) C 10 + 124. 0.00042 0.73709 138. RY ( 3) C 11 + 125. 0.00038 1.68603 83. RY ( 3) O 1 + 126. 0.00035 0.70398 122. RY ( 4) C 8 + 127. 0.00034 0.92281 118. RY ( 4) C 7 + 128. 0.00033 1.02582 106. RY ( 4) C 4 + 129. 0.00032 0.92306 135. RY ( 4) C 10 + 130. 0.00027 1.00619 143. RY ( 4) C 12 + 131. 0.00025 0.92352 139. RY ( 4) C 11 + 132. 0.00025 0.80900 126. RY ( 4)Br 9 + 133. 0.00023 2.33648 97. RY ( 4) O 3 + 134. 0.00022 1.95917 98. RY ( 5) O 3 + 135. 0.00022 1.06999 110. RY ( 4) C 5 + 136. 0.00015 2.13690 99. RY ( 6) O 3 + 137. 0.00011 2.40975 84. RY ( 4) O 1 + 138. 0.00011 0.93120 127. RY ( 5)Br 9 + 139. 0.00004 0.63814 128. RY ( 6)Br 9 + 140. 0.00004 2.05851 85. RY ( 5) O 1 + 141. 0.00003 1.94808 100. RY ( 7) O 3 + 142. 0.00003 0.66512 129. RY ( 7)Br 9 + 143. 0.00003 2.00848 101. RY ( 8) O 3 + 144. 0.00002 0.76101 130. RY ( 8)Br 9 + 145. 0.00002 1.95891 86. RY ( 6) O 1 + 146. 0.00002 1.90565 87. RY ( 7) O 1 + 147. 0.00001 1.94408 102. RY ( 9) O 3 + 148. 0.00001 0.71050 131. RY ( 9)Br 9 + 149. 0.00000 1.95076 88. RY ( 8) O 1 + 150. 0.00000 1.93763 89. RY ( 9) O 1 + + NBO analysis completed in 0.42 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 644591 words (4.92 MB) + Maximum scratch memory used by G16NBO was 43128 words (0.33 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-794227.EUF" + Read unf file /home/rpaton/opt/midi/Gau-794227.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr32_wb97xd_popncreated by GaussianPrep + NAtoms= 19 NBasis= 150 NBsUse= 150 ICharg= 0 Multip= 1 NE= 112 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 150 LenBuf= 2048 NRI=1 N= 150 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 22500 LenBuf= 2048 NRI=1 N= 150 150 + Store file 10524 Len= 22500. + NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 2048 NRI=1 N= 19 + Recovered energy= -3056.64616666 dipole= 0.502165752009 -1.263872437191 0.253090681497 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1O2\RPATON\25-Sep-2024\0\\# pop + =(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr32_wb97xd_popncreated + by GaussianPrep\\0,1\O,0,-3.328469,1.909496,-0.200703\C,0,-2.861784,0 + .799533,-0.069619\O,0,-3.696193,-0.280256,-0.008163\C,0,-3.12721,-1.51 + 8547,0.479858\C,0,-1.856245,-1.883209,-0.289003\C,0,-0.873943,-0.75054 + 9,-0.141729\C,0,0.502538,-0.942098,-0.138656\C,0,1.348244,0.151146,-0. + 001868\Br,0,3.223578,-0.120205,0.013452\C,0,0.839704,1.440004,0.125097 + \C,0,-0.534426,1.626304,0.112862\C,0,-1.389605,0.536774,-0.013279\H,0, + -3.915778,-2.26173,0.337797\H,0,-2.911789,-1.425344,1.554043\H,0,-1.43 + 9906,-2.822663,0.095034\H,0,-2.10693,-2.035188,-1.349227\H,0,0.917484, + -1.941353,-0.239001\H,0,1.513651,2.284422,0.227411\H,0,-0.968314,2.618 + 98,0.19206\\Version=ES64L-G16RevC.01\State=1-A\HF=-3056.6461667\RMSD=7 + .138e-09\Dipole=0.5021659,-1.2638724,0.2530907\Quadrupole=-6.5687967,5 + .6761863,0.8926104,9.2955025,-1.5714191,0.6389456\PG=C01 [X(C9H7Br1O2) + ]\\@ + The archive entry for this job was punched. + + + Once you get people laughing, they're + listening and you can tell them almost anything. + -- Herb Gardner + Job cpu time: 0 days 0 hours 3 minutes 30.3 seconds. + Elapsed time: 0 days 0 hours 0 minutes 9.0 seconds. + File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:32:19 2024. diff --git a/tests/arbr12/midi/fukui/arbr34_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr34_wb97xd_popn.log new file mode 100644 index 0000000..9eb29d7 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr34_wb97xd_popn.log @@ -0,0 +1,2706 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr34_wb97xd_popn.com + Output=popn/arbr34_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-796559.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 796560. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr34_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr34_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.83154 -0.11031 0. + C 1.94964 0.14419 0.00001 + C 1.43583 1.43759 0. + C 0.05808 1.63711 0. + C -0.7857 0.53513 0. + C -0.25499 -0.76286 0. + C 1.1125 -0.96912 0. + C -1.3752 -1.78627 0. + C -2.61468 -0.9096 0. + C -3.94872 -1.27683 0. + C -4.924 -0.27896 0. + C -4.56115 1.06739 0. + C -3.21884 1.43846 0. + C -2.24921 0.44467 0. + H 2.11353 2.28553 0. + H -0.34327 2.64765 0. + H 1.53421 -1.97061 0. + H -1.3334 -2.43507 -0.88701 + H -1.3334 -2.43507 0.887 + H -4.23715 -2.326 0. + H -5.97575 -0.55338 0. + H -5.33261 1.83313 0. + H -2.93756 2.48915 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.831541 -0.110310 -0.000001 + 2 6 0 1.949640 0.144188 0.000005 + 3 6 0 1.435826 1.437592 -0.000001 + 4 6 0 0.058084 1.637113 0.000003 + 5 6 0 -0.785697 0.535134 0.000001 + 6 6 0 -0.254988 -0.762855 0.000002 + 7 6 0 1.112498 -0.969119 0.000004 + 8 6 0 -1.375197 -1.786266 -0.000003 + 9 6 0 -2.614683 -0.909601 0.000002 + 10 6 0 -3.948719 -1.276830 0.000001 + 11 6 0 -4.923995 -0.278960 -0.000002 + 12 6 0 -4.561147 1.067392 0.000002 + 13 6 0 -3.218836 1.438459 -0.000004 + 14 6 0 -2.249210 0.444674 -0.000002 + 15 1 0 2.113525 2.285526 -0.000003 + 16 1 0 -0.343268 2.647645 0.000001 + 17 1 0 1.534208 -1.970614 0.000002 + 18 1 0 -1.333401 -2.435065 -0.887005 + 19 1 0 -1.333403 -2.435068 0.886996 + 20 1 0 -4.237146 -2.326001 -0.000001 + 21 1 0 -5.975748 -0.553380 -0.000003 + 22 1 0 -5.332606 1.833126 0.000002 + 23 1 0 -2.937557 2.489153 -0.000002 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899031 0.000000 + 3 C 2.852271 1.391725 0.000000 + 4 C 4.158421 2.409732 1.392114 0.000000 + 5 C 4.662133 2.763134 2.397831 1.387921 0.000000 + 6 C 4.138301 2.383928 2.775035 2.420302 1.402294 + 7 C 2.851447 1.392932 2.428333 2.811447 2.421966 + 8 C 5.469822 3.844632 4.277278 3.711309 2.395080 + 9 C 6.495588 4.684391 4.681446 3.691807 2.330761 + 10 C 7.867224 6.067119 6.030042 4.954345 3.645260 + 11 C 8.757160 6.886647 6.587403 5.337832 4.217613 + 12 C 8.474916 6.575915 6.008389 4.654232 3.812784 + 13 C 7.218483 5.328065 4.654662 3.282936 2.595412 + 14 C 6.106025 4.209588 3.816461 2.597213 1.466306 + 15 H 2.948154 2.147600 1.085481 2.155290 3.386644 + 16 H 5.003533 3.394808 2.151605 1.087317 2.158343 + 17 H 2.956090 2.155220 3.409626 3.898030 3.414781 + 18 H 5.733052 4.268219 4.842816 4.393819 3.147831 + 19 H 5.733054 4.268218 4.842818 4.393820 3.147831 + 20 H 8.367377 6.661693 6.807881 5.844251 4.483146 + 21 H 9.817292 7.956028 7.674334 6.419142 5.302970 + 22 H 9.367952 7.475535 6.779979 5.394252 4.728548 + 23 H 7.251062 5.420660 4.498028 3.114456 2.906663 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382954 0.000000 + 8 C 1.517313 2.618464 0.000000 + 9 C 2.364254 3.727656 1.518179 0.000000 + 10 C 3.729319 5.070562 2.623460 1.383658 0.000000 + 11 C 4.694015 6.075818 3.855637 2.393873 1.395316 + 12 C 4.678975 6.028070 4.277107 2.774387 2.422900 + 13 C 3.691907 4.955490 3.714547 2.424538 2.811676 + 14 C 2.331319 3.646902 2.396037 1.402723 2.419071 + 15 H 3.860373 3.405109 5.361965 5.706557 7.031442 + 16 H 3.411642 3.898748 4.552411 4.220584 5.329238 + 17 H 2.158681 1.086661 2.915240 4.282411 5.526647 + 18 H 2.178541 2.986336 1.099754 2.180712 2.994691 + 19 H 2.178539 2.986334 1.099754 2.180708 2.994687 + 20 H 4.277968 5.519042 2.912399 2.153735 1.088095 + 21 H 5.724594 7.100427 4.762885 3.379889 2.152261 + 22 H 5.702747 7.027940 5.362936 3.861302 3.403964 + 23 H 4.215653 5.325654 4.551942 3.414056 3.899369 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.394390 0.000000 + 13 C 2.420144 1.392656 0.000000 + 14 C 2.770942 2.394333 1.388446 0.000000 + 15 H 7.490212 6.784917 5.399222 4.735208 0.000000 + 16 H 5.435814 4.504187 3.119459 2.913022 2.483337 + 17 H 6.676083 6.810494 5.849206 4.488638 4.295385 + 18 H 4.281113 4.844825 4.398389 3.149346 5.912026 + 19 H 4.281112 4.844824 4.398390 3.149346 5.912029 + 20 H 2.159199 3.408826 3.899758 3.410063 7.848389 + 21 H 1.086964 2.151278 3.401174 3.857875 8.572965 + 22 H 2.151249 1.086967 2.150299 3.381587 7.459861 + 23 H 3.407108 2.158112 1.087693 2.157247 5.055185 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 4.985302 0.000000 + 18 H 5.253673 3.037380 0.000000 + 19 H 5.253675 3.037379 1.774001 0.000000 + 20 H 6.316600 5.782286 3.038158 3.038154 0.000000 + 21 H 6.478533 7.642512 5.087130 5.087129 2.482926 + 22 H 5.055387 7.849941 5.915900 5.915899 4.300973 + 23 H 2.599126 6.315553 5.254333 5.254334 4.987448 + 21 22 23 + 21 H 0.000000 + 22 H 2.471648 0.000000 + 23 H 4.299722 2.483270 0.000000 + Stoichiometry C13H9Br + Framework group C1[X(C13H9Br)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.831541 -0.110310 0.000001 + 2 6 0 -1.949640 0.144188 -0.000005 + 3 6 0 -1.435826 1.437592 0.000001 + 4 6 0 -0.058084 1.637113 -0.000003 + 5 6 0 0.785697 0.535134 -0.000001 + 6 6 0 0.254988 -0.762855 -0.000002 + 7 6 0 -1.112498 -0.969119 -0.000004 + 8 6 0 1.375197 -1.786266 0.000003 + 9 6 0 2.614683 -0.909601 -0.000002 + 10 6 0 3.948719 -1.276830 -0.000001 + 11 6 0 4.923995 -0.278960 0.000002 + 12 6 0 4.561147 1.067392 -0.000002 + 13 6 0 3.218836 1.438459 0.000004 + 14 6 0 2.249210 0.444674 0.000002 + 15 1 0 -2.113525 2.285526 0.000003 + 16 1 0 0.343268 2.647645 -0.000001 + 17 1 0 -1.534208 -1.970614 -0.000002 + 18 1 0 1.333401 -2.435065 0.887005 + 19 1 0 1.333403 -2.435068 -0.886996 + 20 1 0 4.237146 -2.326001 0.000001 + 21 1 0 5.975748 -0.553380 0.000003 + 22 1 0 5.332606 1.833126 -0.000002 + 23 1 0 2.937557 2.489153 0.000002 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.1542214 0.2139549 0.1948630 + Standard basis: MIDIx (5D, 7F) + There are 164 symmetry adapted cartesian basis functions of A symmetry. + There are 162 symmetry adapted basis functions of A symmetry. + 162 basis functions, 285 primitive gaussians, 164 cartesian basis functions + 61 alpha electrons 61 beta electrons + nuclear repulsion energy 1039.9692813284 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1039.9546596922 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 162 RedAO= T EigKep= 1.02D-03 NBF= 162 + NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3059.76439164 A.U. after 15 cycles + NFock= 15 Conv=0.67D-08 -V/T= 2.0025 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14516 -62.57907 -56.16804 -56.16379 -56.16365 + Alpha occ. eigenvalues -- -10.29407 -10.25568 -10.25321 -10.25262 -10.25118 + Alpha occ. eigenvalues -- -10.24974 -10.24947 -10.24912 -10.24890 -10.24272 + Alpha occ. eigenvalues -- -10.24166 -10.23996 -10.23942 -8.88751 -6.67231 + Alpha occ. eigenvalues -- -6.65806 -6.65792 -2.77540 -2.77043 -2.77026 + Alpha occ. eigenvalues -- -2.75853 -2.75848 -1.01413 -0.97638 -0.93098 + Alpha occ. eigenvalues -- -0.89613 -0.86879 -0.86011 -0.81294 -0.80241 + Alpha occ. eigenvalues -- -0.73923 -0.69336 -0.68738 -0.67812 -0.62088 + Alpha occ. eigenvalues -- -0.58648 -0.57939 -0.54679 -0.54652 -0.53486 + Alpha occ. eigenvalues -- -0.53266 -0.51234 -0.50480 -0.49417 -0.47509 + Alpha occ. eigenvalues -- -0.45933 -0.44463 -0.44233 -0.42469 -0.41925 + Alpha occ. eigenvalues -- -0.40089 -0.36130 -0.34822 -0.33988 -0.32676 + Alpha occ. eigenvalues -- -0.28889 + Alpha virt. eigenvalues -- 0.02939 0.05560 0.07536 0.09153 0.11009 + Alpha virt. eigenvalues -- 0.17520 0.19174 0.20244 0.20330 0.22694 + Alpha virt. eigenvalues -- 0.23288 0.24559 0.26160 0.28086 0.28582 + Alpha virt. eigenvalues -- 0.28601 0.31061 0.33399 0.35768 0.36781 + Alpha virt. eigenvalues -- 0.37680 0.39864 0.40459 0.45673 0.46133 + Alpha virt. eigenvalues -- 0.47864 0.49165 0.53536 0.54488 0.56464 + Alpha virt. eigenvalues -- 0.58162 0.59389 0.60497 0.61450 0.64107 + Alpha virt. eigenvalues -- 0.64477 0.64656 0.64883 0.65150 0.66784 + Alpha virt. eigenvalues -- 0.68082 0.69181 0.71311 0.72089 0.73726 + Alpha virt. eigenvalues -- 0.75662 0.77773 0.78226 0.79298 0.80420 + Alpha virt. eigenvalues -- 0.84979 0.85386 0.86558 0.90839 0.91673 + Alpha virt. eigenvalues -- 0.93288 0.93398 0.94970 0.95083 0.95684 + Alpha virt. eigenvalues -- 0.96192 0.96759 0.97826 0.98002 0.99830 + Alpha virt. eigenvalues -- 1.00040 1.00849 1.01089 1.01937 1.02855 + Alpha virt. eigenvalues -- 1.03983 1.04484 1.05783 1.05821 1.06174 + Alpha virt. eigenvalues -- 1.09492 1.09642 1.12066 1.13576 1.14067 + Alpha virt. eigenvalues -- 1.15595 1.18480 1.20256 1.22662 1.23693 + Alpha virt. eigenvalues -- 1.26834 1.27836 1.36295 1.41724 1.44591 + Alpha virt. eigenvalues -- 1.55167 1.58084 1.59432 1.62141 1.66987 + Alpha virt. eigenvalues -- 1.68350 1.80102 1.83416 1.84431 1.97885 + Alpha virt. eigenvalues -- 2.02943 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.934040 0.212756 -0.039159 0.001787 0.000387 0.002280 + 2 C 0.212756 5.043036 0.473845 -0.032339 -0.047099 -0.019835 + 3 C -0.039159 0.473845 4.961399 0.502022 -0.032330 -0.040131 + 4 C 0.001787 -0.032339 0.502022 4.853919 0.465641 -0.014908 + 5 C 0.000387 -0.047099 -0.032330 0.465641 4.988019 0.466462 + 6 C 0.002280 -0.019835 -0.040131 -0.014908 0.466462 5.079060 + 7 C -0.040681 0.483744 -0.038423 -0.024537 -0.022078 0.472103 + 8 C -0.000024 0.000120 0.000802 0.000105 -0.050544 0.322046 + 9 C 0.000001 -0.000104 -0.000105 0.000920 -0.045973 -0.082721 + 10 C -0.000000 -0.000000 0.000001 0.000019 0.001070 0.001350 + 11 C 0.000000 0.000000 0.000000 0.000001 0.000981 -0.000089 + 12 C -0.000000 0.000000 -0.000001 0.000103 0.000360 -0.000119 + 13 C -0.000000 0.000001 0.000105 -0.001851 0.006199 0.000932 + 14 C 0.000001 0.000967 0.000344 0.007162 0.343004 -0.044707 + 15 H 0.000684 -0.021979 0.393874 -0.017831 0.002910 0.000116 + 16 H -0.000054 0.002751 -0.020876 0.395715 -0.019725 0.002676 + 17 H 0.000736 -0.018825 0.002283 0.000054 0.002483 -0.015149 + 18 H 0.000000 0.000046 -0.000005 -0.000017 0.000960 -0.025474 + 19 H 0.000000 0.000046 -0.000005 -0.000017 0.000960 -0.025474 + 20 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000119 0.000103 + 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000001 + 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000031 0.000001 + 23 H -0.000000 -0.000000 -0.000015 0.001484 -0.006676 0.000100 + 7 8 9 10 11 12 + 1 Br -0.040681 -0.000024 0.000001 -0.000000 0.000000 -0.000000 + 2 C 0.483744 0.000120 -0.000104 -0.000000 0.000000 0.000000 + 3 C -0.038423 0.000802 -0.000105 0.000001 0.000000 -0.000001 + 4 C -0.024537 0.000105 0.000920 0.000019 0.000001 0.000103 + 5 C -0.022078 -0.050544 -0.045973 0.001070 0.000981 0.000360 + 6 C 0.472103 0.322046 -0.082721 0.001350 -0.000089 -0.000119 + 7 C 4.890208 0.006259 0.001504 0.000022 -0.000000 0.000001 + 8 C 0.006259 5.013261 0.326186 0.007495 -0.000084 0.000863 + 9 C 0.001504 0.326186 5.075852 0.481891 -0.035090 -0.041884 + 10 C 0.000022 0.007495 0.481891 4.877340 0.511551 -0.042967 + 11 C -0.000000 -0.000084 -0.035090 0.511551 4.937283 0.504615 + 12 C 0.000001 0.000863 -0.041884 -0.042967 0.504615 4.940609 + 13 C 0.000016 -0.000139 -0.013221 -0.027556 -0.048124 0.516476 + 14 C 0.001128 -0.052085 0.472976 -0.025787 -0.036113 -0.038199 + 15 H 0.002502 0.000004 0.000000 -0.000000 -0.000000 0.000000 + 16 H -0.000076 -0.000080 0.000109 0.000001 0.000000 -0.000016 + 17 H 0.388229 -0.004630 0.000100 0.000001 -0.000000 -0.000000 + 18 H -0.003718 0.385955 -0.025641 -0.003624 0.000049 -0.000004 + 19 H -0.003718 0.385956 -0.025642 -0.003624 0.000049 -0.000004 + 20 H 0.000001 -0.004867 -0.022574 0.396987 -0.020451 0.002541 + 21 H -0.000000 -0.000029 0.003454 -0.025081 0.402002 -0.024107 + 22 H -0.000000 0.000004 0.000162 0.002757 -0.023736 0.401497 + 23 H 0.000001 -0.000082 0.002601 -0.000002 0.002590 -0.020364 + 13 14 15 16 17 18 + 1 Br -0.000000 0.000001 0.000684 -0.000054 0.000736 0.000000 + 2 C 0.000001 0.000967 -0.021979 0.002751 -0.018825 0.000046 + 3 C 0.000105 0.000344 0.393874 -0.020876 0.002283 -0.000005 + 4 C -0.001851 0.007162 -0.017831 0.395715 0.000054 -0.000017 + 5 C 0.006199 0.343004 0.002910 -0.019725 0.002483 0.000960 + 6 C 0.000932 -0.044707 0.000116 0.002676 -0.015149 -0.025474 + 7 C 0.000016 0.001128 0.002502 -0.000076 0.388229 -0.003718 + 8 C -0.000139 -0.052085 0.000004 -0.000080 -0.004630 0.385955 + 9 C -0.013221 0.472976 0.000000 0.000109 0.000100 -0.025641 + 10 C -0.027556 -0.025787 -0.000000 0.000001 0.000001 -0.003624 + 11 C -0.048124 -0.036113 -0.000000 0.000000 -0.000000 0.000049 + 12 C 0.516476 -0.038199 0.000000 -0.000016 -0.000000 -0.000004 + 13 C 4.856019 0.471311 -0.000000 0.001517 -0.000000 -0.000014 + 14 C 0.471311 4.974750 -0.000025 -0.006408 -0.000108 0.001039 + 15 H -0.000000 -0.000025 0.433712 -0.003873 -0.000058 -0.000000 + 16 H 0.001517 -0.006408 -0.003873 0.447193 0.000006 0.000002 + 17 H -0.000000 -0.000108 -0.000058 0.000006 0.436644 0.000743 + 18 H -0.000014 0.001039 -0.000000 0.000002 0.000743 0.463646 + 19 H -0.000014 0.001039 -0.000000 0.000002 0.000743 -0.023438 + 20 H 0.000088 0.002804 0.000000 0.000000 0.000000 0.000799 + 21 H 0.002896 0.000093 -0.000000 -0.000000 -0.000000 -0.000000 + 22 H -0.024625 0.003377 0.000000 0.000001 0.000000 -0.000000 + 23 H 0.395970 -0.020521 0.000001 0.002389 0.000000 0.000002 + 19 20 21 22 23 + 1 Br 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 2 C 0.000046 -0.000000 0.000000 -0.000000 -0.000000 + 3 C -0.000005 -0.000000 -0.000000 0.000000 -0.000015 + 4 C -0.000017 -0.000000 -0.000000 -0.000000 0.001484 + 5 C 0.000960 -0.000119 0.000002 -0.000031 -0.006676 + 6 C -0.025474 0.000103 0.000001 0.000001 0.000100 + 7 C -0.003718 0.000001 -0.000000 -0.000000 0.000001 + 8 C 0.385956 -0.004867 -0.000029 0.000004 -0.000082 + 9 C -0.025642 -0.022574 0.003454 0.000162 0.002601 + 10 C -0.003624 0.396987 -0.025081 0.002757 -0.000002 + 11 C 0.000049 -0.020451 0.402002 -0.023736 0.002590 + 12 C -0.000004 0.002541 -0.024107 0.401497 -0.020364 + 13 C -0.000014 0.000088 0.002896 -0.024625 0.395970 + 14 C 0.001039 0.002804 0.000093 0.003377 -0.020521 + 15 H -0.000000 0.000000 -0.000000 0.000000 0.000001 + 16 H 0.000002 0.000000 -0.000000 0.000001 0.002389 + 17 H 0.000743 0.000000 -0.000000 0.000000 0.000000 + 18 H -0.023438 0.000799 -0.000000 -0.000000 0.000002 + 19 H 0.463646 0.000799 -0.000000 -0.000000 0.000002 + 20 H 0.000799 0.456511 -0.003849 -0.000064 0.000007 + 21 H -0.000000 -0.003849 0.453891 -0.003815 -0.000063 + 22 H -0.000000 -0.000064 -0.003815 0.453757 -0.003823 + 23 H 0.000002 0.000007 -0.000063 -0.003823 0.454763 + Mulliken charges: + 1 + 1 Br -0.072753 + 2 C -0.077132 + 3 C -0.163621 + 4 C -0.137431 + 5 C -0.054863 + 6 C -0.078623 + 7 C -0.112486 + 8 C -0.336492 + 9 C -0.072800 + 10 C -0.151845 + 11 C -0.195432 + 12 C -0.199400 + 13 C -0.135988 + 14 C -0.056041 + 15 H 0.209964 + 16 H 0.198745 + 17 H 0.206748 + 18 H 0.228693 + 19 H 0.228693 + 20 H 0.191286 + 21 H 0.194604 + 22 H 0.194539 + 23 H 0.191636 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.072753 + 2 C -0.077132 + 3 C 0.046343 + 4 C 0.061313 + 5 C -0.054863 + 6 C -0.078623 + 7 C 0.094262 + 8 C 0.120894 + 9 C -0.072800 + 10 C 0.039441 + 11 C -0.000828 + 12 C -0.004861 + 13 C 0.055648 + 14 C -0.056041 + Electronic spatial extent (au): = 4877.9340 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.7789 Y= -0.3541 Z= 0.0000 Tot= 1.8138 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -89.0395 YY= -81.3821 ZZ= -98.3848 + XY= -0.9478 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5627 YY= 8.2200 ZZ= -8.7826 + XY= -0.9478 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -83.1478 YYY= -0.6444 ZZZ= 0.0001 XYY= -30.0279 + XXY= -1.5422 XXZ= 0.0001 XZZ= -53.2305 YZZ= -5.2478 + YYZ= 0.0001 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4555.0212 YYYY= -675.7666 ZZZZ= -108.7031 XXXY= 23.2828 + XXXZ= -0.0003 YYYX= 10.0115 YYYZ= -0.0001 ZZZX= -0.0003 + ZZZY= -0.0001 XXYY= -879.2101 XXZZ= -914.8747 YYZZ= -149.5097 + XXYZ= -0.0002 YYXZ= -0.0001 ZZXY= 1.1385 + N-N= 1.039954659692D+03 E-N=-9.355863159902D+03 KE= 3.052241630058D+03 + There are a total of 525418 grid points. + ElSum from density= 122.0000186400 + ElSum from atomic densities= 122.0001586644 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.525469 17.525469 -0.029289 -0.002151 0.000000 + 2 C 2.996488 2.996488 -0.050090 -0.007375 -0.000000 + 3 C 3.023001 3.023001 -0.005098 0.037706 0.000000 + 4 C 3.017586 3.017586 0.015705 0.045353 -0.000000 + 5 C 3.005875 3.005875 0.036331 0.020122 0.000000 + 6 C 3.000036 3.000036 0.030126 -0.053365 0.000000 + 7 C 3.023832 3.023832 -0.000996 -0.041604 -0.000000 + 8 C 3.018084 3.018084 -0.000900 -0.003353 0.000000 + 9 C 3.002065 3.002065 -0.037853 -0.049093 -0.000000 + 10 C 3.021954 3.021954 0.017064 -0.045769 0.000000 + 11 C 3.020531 3.020531 0.040772 -0.011361 0.000000 + 12 C 3.021019 3.021019 0.030475 0.029976 -0.000001 + 13 C 3.020133 3.020133 -0.010221 0.044977 0.000000 + 14 C 3.006934 3.006934 -0.034671 0.023840 0.000000 + 15 H 0.476771 0.476771 -0.086726 0.139411 0.000000 + 16 H 0.476344 0.476344 0.051683 0.151444 0.000000 + 17 H 0.476520 0.476520 -0.048151 -0.154963 0.000000 + 18 H 0.476828 0.476828 -0.006203 -0.098474 0.120441 + 19 H 0.476829 0.476829 -0.006203 -0.098474 -0.120440 + 20 H 0.478333 0.478333 0.045469 -0.153214 0.000000 + 21 H 0.478604 0.478604 0.156214 -0.040690 0.000000 + 22 H 0.478544 0.478544 0.114619 0.113806 0.000000 + 23 H 0.478229 0.478229 -0.033188 0.154567 -0.000000 + Tot 61.000009 61.000009 0.188870 0.001317 0.000003 + + Dip from Atomic Chgs 0.510897 -0.140629 0.000002 + Total Dipole 0.699767 -0.139311 0.000005 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.050939 0.000000 -0.029289 -0.002151 0.000000 -0.036144 + 2 C 0.007024 0.000000 -0.050090 -0.007375 -0.000000 -0.014097 + 3 C -0.046002 0.000000 -0.005098 0.037706 0.000000 -0.099270 + 4 C -0.035173 0.000000 0.015705 0.045353 -0.000000 -0.087138 + 5 C -0.011751 0.000000 0.036331 0.020122 0.000000 -0.016619 + 6 C -0.000073 0.000000 0.030126 -0.053365 0.000000 -0.010234 + 7 C -0.047663 0.000000 -0.000996 -0.041604 -0.000000 -0.098244 + 8 C -0.036169 0.000000 -0.000900 -0.003353 0.000000 -0.130520 + 9 C -0.004130 0.000000 -0.037853 -0.049093 -0.000000 -0.014407 + 10 C -0.043909 0.000000 0.017064 -0.045769 0.000000 -0.096424 + 11 C -0.041062 0.000000 0.040772 -0.011361 0.000000 -0.096241 + 12 C -0.042037 0.000000 0.030475 0.029976 -0.000001 -0.097206 + 13 C -0.040267 0.000000 -0.010221 0.044977 0.000000 -0.092330 + 14 C -0.013868 0.000000 -0.034671 0.023840 0.000000 -0.018773 + 15 H 0.046459 0.000000 -0.086726 0.139411 0.000000 0.103066 + 16 H 0.047313 0.000000 0.051683 0.151444 0.000000 0.103510 + 17 H 0.046961 0.000000 -0.048151 -0.154963 0.000000 0.103840 + 18 H 0.046343 0.000000 -0.006203 -0.098474 0.120441 0.100957 + 19 H 0.046343 0.000000 -0.006203 -0.098474 -0.120440 0.100956 + 20 H 0.043334 0.000000 0.045469 -0.153214 0.000000 0.099075 + 21 H 0.042793 0.000000 0.156214 -0.040690 0.000000 0.098220 + 22 H 0.042911 0.000000 0.114619 0.113806 0.000000 0.098354 + 23 H 0.043542 0.000000 -0.033188 0.154567 -0.000000 0.099650 + Tot -0.000019 0.000000 0.188870 0.001317 0.000003 -0.000019 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.050939 -0.036144 + 2 C 0.007024 -0.014097 + 3 C 0.000456 0.003796 + 4 C 0.012140 0.016372 + 5 C -0.011751 -0.016619 + 6 C -0.000073 -0.010234 + 7 C -0.000702 0.005597 + 8 C 0.056517 0.071393 + 9 C -0.004130 -0.014407 + 10 C -0.000575 0.002651 + 11 C 0.001731 0.001978 + 12 C 0.000874 0.001147 + 13 C 0.003276 0.007320 + 14 C -0.013868 -0.018773 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.786551426355E-02 + EQQ+QD+DD= 0.786551426355E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-796560.EIn" + output file "/home/rpaton/opt/midi/Gau-796560.EOu" + message file "/home/rpaton/opt/midi/Gau-796560.EMs" + fchk file "/home/rpaton/opt/midi/Gau-796560.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-796560.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-796560.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 94 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 94 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 94 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 169 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 169 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 169 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 282 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 50 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 50 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 23 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 13203 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13203 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 13203 length 13203 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 13203 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 26244 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 39609 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 162 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 26244 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13203 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13203 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13203 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13203 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-796560 + + Job title: arbr34_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.38167 + 2 Br 1 s Cor( 1s) 2.00000 -451.45308 + 3 Br 1 s Cor( 2s) 1.99999 -79.77625 + 4 Br 1 s Val( 4s) 1.87004 -0.76655 + 5 Br 1 s Ryd( 5s) 0.00287 0.85262 + 6 Br 1 px Cor( 3p) 2.00000 -7.16830 + 7 Br 1 px Cor( 2p) 1.99999 -55.67119 + 8 Br 1 px Val( 4p) 1.13301 -0.23166 + 9 Br 1 px Ryd( 5p) 0.00349 0.73761 + 10 Br 1 py Cor( 3p) 2.00000 -7.15411 + 11 Br 1 py Cor( 2p) 1.99999 -55.66767 + 12 Br 1 py Val( 4p) 1.96537 -0.35717 + 13 Br 1 py Ryd( 5p) 0.00136 0.76852 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15399 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66759 + 16 Br 1 pz Val( 4p) 1.94451 -0.35449 + 17 Br 1 pz Ryd( 5p) 0.00075 0.73233 + 18 Br 1 dxy Cor( 3d) 1.99968 -2.76984 + 19 Br 1 dxy Ryd( 4d) 0.00098 0.92738 + 20 Br 1 dxz Cor( 3d) 1.99987 -2.76980 + 21 Br 1 dxz Ryd( 4d) 0.00221 0.72149 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.75868 + 23 Br 1 dyz Ryd( 4d) 0.00008 0.65101 + 24 Br 1 dx2y2 Cor( 3d) 1.99944 -2.77005 + 25 Br 1 dx2y2 Ryd( 4d) 0.00470 1.00003 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.76243 + 27 Br 1 dz2 Ryd( 4d) 0.00160 0.76625 + + 28 C 2 s Cor( 1s) 1.99989 -10.29229 + 29 C 2 s Val( 2s) 0.93489 -0.14091 + 30 C 2 s Ryd( 3s) 0.00052 0.72236 + 31 C 2 px Val( 2p) 0.99496 -0.12171 + 32 C 2 px Ryd( 3p) 0.00666 1.35833 + 33 C 2 py Val( 2p) 1.11160 -0.06003 + 34 C 2 py Ryd( 3p) 0.00758 1.11034 + 35 C 2 pz Val( 2p) 1.07250 -0.15546 + 36 C 2 pz Ryd( 3p) 0.00076 0.95014 + + 37 C 3 s Cor( 1s) 1.99986 -10.24612 + 38 C 3 s Val( 2s) 0.94601 -0.08187 + 39 C 3 s Ryd( 3s) 0.00092 0.73848 + 40 C 3 px Val( 2p) 1.13039 -0.04261 + 41 C 3 px Ryd( 3p) 0.00622 1.14813 + 42 C 3 py Val( 2p) 1.15898 -0.06256 + 43 C 3 py Ryd( 3p) 0.00522 1.23642 + 44 C 3 pz Val( 2p) 1.00740 -0.12272 + 45 C 3 pz Ryd( 3p) 0.00043 0.93359 + + 46 C 4 s Cor( 1s) 1.99983 -10.24613 + 47 C 4 s Val( 2s) 0.93545 -0.06511 + 48 C 4 s Ryd( 3s) 0.00069 0.74024 + 49 C 4 px Val( 2p) 1.08387 -0.02310 + 50 C 4 px Ryd( 3p) 0.00496 1.08200 + 51 C 4 py Val( 2p) 1.19102 -0.06005 + 52 C 4 py Ryd( 3p) 0.00524 1.34113 + 53 C 4 pz Val( 2p) 0.99741 -0.11859 + 54 C 4 pz Ryd( 3p) 0.00034 0.93659 + + 55 C 5 s Cor( 1s) 1.99987 -10.24923 + 56 C 5 s Val( 2s) 0.83865 -0.00837 + 57 C 5 s Ryd( 3s) 0.00091 0.76030 + 58 C 5 px Val( 2p) 1.08290 -0.02753 + 59 C 5 px Ryd( 3p) 0.00478 1.50750 + 60 C 5 py Val( 2p) 1.10630 -0.03184 + 61 C 5 py Ryd( 3p) 0.00554 1.47101 + 62 C 5 pz Val( 2p) 1.00534 -0.11295 + 63 C 5 pz Ryd( 3p) 0.00021 1.00689 + + 64 C 6 s Cor( 1s) 1.99991 -10.25284 + 65 C 6 s Val( 2s) 0.84750 -0.03288 + 66 C 6 s Ryd( 3s) 0.00101 0.75640 + 67 C 6 px Val( 2p) 1.09511 -0.02938 + 68 C 6 px Ryd( 3p) 0.00490 1.50325 + 69 C 6 py Val( 2p) 1.06365 -0.03569 + 70 C 6 py Ryd( 3p) 0.00415 1.36726 + 71 C 6 pz Val( 2p) 0.98501 -0.11446 + 72 C 6 pz Ryd( 3p) 0.00098 1.00149 + + 73 C 7 s Cor( 1s) 1.99984 -10.24781 + 74 C 7 s Val( 2s) 0.93362 -0.06596 + 75 C 7 s Ryd( 3s) 0.00115 0.73063 + 76 C 7 px Val( 2p) 1.09119 -0.02834 + 77 C 7 px Ryd( 3p) 0.00632 1.04060 + 78 C 7 py Val( 2p) 1.19885 -0.07655 + 79 C 7 py Ryd( 3p) 0.00569 1.32878 + 80 C 7 pz Val( 2p) 1.00677 -0.12274 + 81 C 7 pz Ryd( 3p) 0.00036 0.93601 + + 82 C 8 s Cor( 1s) 1.99975 -10.24935 + 83 C 8 s Val( 2s) 1.02777 -0.15912 + 84 C 8 s Ryd( 3s) 0.00051 1.20802 + 85 C 8 px Val( 2p) 1.03497 -0.07534 + 86 C 8 px Ryd( 3p) 0.00243 0.95393 + 87 C 8 py Val( 2p) 1.17547 -0.09961 + 88 C 8 py Ryd( 3p) 0.00218 0.95971 + 89 C 8 pz Val( 2p) 1.27284 -0.12869 + 90 C 8 pz Ryd( 3p) 0.00059 1.09674 + + 91 C 9 s Cor( 1s) 1.99991 -10.24686 + 92 C 9 s Val( 2s) 0.84817 -0.02875 + 93 C 9 s Ryd( 3s) 0.00102 0.75743 + 94 C 9 px Val( 2p) 1.09563 -0.02720 + 95 C 9 px Ryd( 3p) 0.00494 1.53463 + 96 C 9 py Val( 2p) 1.06391 -0.02829 + 97 C 9 py Ryd( 3p) 0.00402 1.34593 + 98 C 9 pz Val( 2p) 0.99070 -0.11019 + 99 C 9 pz Ryd( 3p) 0.00101 1.00636 + + 100 C 10 s Cor( 1s) 1.99984 -10.23844 + 101 C 10 s Val( 2s) 0.93852 -0.06209 + 102 C 10 s Ryd( 3s) 0.00090 0.74753 + 103 C 10 px Val( 2p) 1.08011 -0.01300 + 104 C 10 px Ryd( 3p) 0.00518 1.03661 + 105 C 10 py Val( 2p) 1.20501 -0.06396 + 106 C 10 py Ryd( 3p) 0.00526 1.38224 + 107 C 10 pz Val( 2p) 1.00477 -0.11434 + 108 C 10 pz Ryd( 3p) 0.00031 0.94303 + + 109 C 11 s Cor( 1s) 1.99987 -10.23693 + 110 C 11 s Val( 2s) 0.95176 -0.07881 + 111 C 11 s Ryd( 3s) 0.00058 0.75555 + 112 C 11 px Val( 2p) 1.20105 -0.06166 + 113 C 11 px Ryd( 3p) 0.00504 1.37742 + 114 C 11 py Val( 2p) 1.08076 -0.01447 + 115 C 11 py Ryd( 3p) 0.00487 1.05508 + 116 C 11 pz Val( 2p) 1.00210 -0.11398 + 117 C 11 pz Ryd( 3p) 0.00040 0.94047 + + 118 C 12 s Cor( 1s) 1.99987 -10.23647 + 119 C 12 s Val( 2s) 0.95104 -0.07781 + 120 C 12 s Ryd( 3s) 0.00060 0.75544 + 121 C 12 px Val( 2p) 1.14055 -0.03723 + 122 C 12 px Ryd( 3p) 0.00493 1.21598 + 123 C 12 py Val( 2p) 1.14343 -0.03913 + 124 C 12 py Ryd( 3p) 0.00501 1.21736 + 125 C 12 pz Val( 2p) 1.00492 -0.11400 + 126 C 12 pz Ryd( 3p) 0.00037 0.94065 + + 127 C 13 s Cor( 1s) 1.99983 -10.23931 + 128 C 13 s Val( 2s) 0.93623 -0.06005 + 129 C 13 s Ryd( 3s) 0.00076 0.74231 + 130 C 13 px Val( 2p) 1.07958 -0.01427 + 131 C 13 px Ryd( 3p) 0.00500 1.05779 + 132 C 13 py Val( 2p) 1.19803 -0.05805 + 133 C 13 py Ryd( 3p) 0.00507 1.37339 + 134 C 13 pz Val( 2p) 1.00034 -0.11332 + 135 C 13 pz Ryd( 3p) 0.00038 0.94157 + + 136 C 14 s Cor( 1s) 1.99987 -10.24573 + 137 C 14 s Val( 2s) 0.83822 -0.00499 + 138 C 14 s Ryd( 3s) 0.00088 0.76271 + 139 C 14 px Val( 2p) 1.08299 -0.02281 + 140 C 14 px Ryd( 3p) 0.00482 1.52037 + 141 C 14 py Val( 2p) 1.10493 -0.03031 + 142 C 14 py Ryd( 3p) 0.00551 1.46081 + 143 C 14 pz Val( 2p) 1.01011 -0.11034 + 144 C 14 pz Ryd( 3p) 0.00019 1.00900 + + 145 H 15 s Val( 1s) 0.73318 0.14512 + 146 H 15 s Ryd( 2s) 0.00117 0.61765 + + 147 H 16 s Val( 1s) 0.74431 0.13609 + 148 H 16 s Ryd( 2s) 0.00079 0.64211 + + 149 H 17 s Val( 1s) 0.73407 0.13897 + 150 H 17 s Ryd( 2s) 0.00120 0.62205 + + 151 H 18 s Val( 1s) 0.71472 0.12205 + 152 H 18 s Ryd( 2s) 0.00089 0.61371 + + 153 H 19 s Val( 1s) 0.71472 0.12205 + 154 H 19 s Ryd( 2s) 0.00089 0.61371 + + 155 H 20 s Val( 1s) 0.74787 0.13797 + 156 H 20 s Ryd( 2s) 0.00077 0.62144 + + 157 H 21 s Val( 1s) 0.74732 0.14389 + 158 H 21 s Ryd( 2s) 0.00075 0.61686 + + 159 H 22 s Val( 1s) 0.74695 0.14444 + 160 H 22 s Ryd( 2s) 0.00075 0.61731 + + 161 H 23 s Val( 1s) 0.74941 0.13730 + 162 H 23 s Ryd( 2s) 0.00079 0.64608 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.07025 27.99875 6.91293 0.01806 34.92975 + C 2 -0.12937 1.99989 4.11396 0.01552 6.12937 + C 3 -0.25543 1.99986 4.24278 0.01279 6.25543 + C 4 -0.21880 1.99983 4.20775 0.01122 6.21880 + C 5 -0.04449 1.99987 4.03319 0.01143 6.04449 + C 6 -0.00222 1.99991 3.99128 0.01103 6.00222 + C 7 -0.24377 1.99984 4.23042 0.01351 6.24377 + C 8 -0.51649 1.99975 4.51105 0.00570 6.51649 + C 9 -0.00931 1.99991 3.99841 0.01099 6.00931 + C 10 -0.23990 1.99984 4.22841 0.01165 6.23990 + C 11 -0.24644 1.99987 4.23567 0.01090 6.24644 + C 12 -0.25071 1.99987 4.23994 0.01090 6.25071 + C 13 -0.22522 1.99983 4.21419 0.01120 6.22522 + C 14 -0.04753 1.99987 4.03625 0.01141 6.04753 + H 15 0.26564 0.00000 0.73318 0.00117 0.73436 + H 16 0.25490 0.00000 0.74431 0.00079 0.74510 + H 17 0.26473 0.00000 0.73407 0.00120 0.73527 + H 18 0.28439 0.00000 0.71472 0.00089 0.71561 + H 19 0.28439 0.00000 0.71472 0.00089 0.71561 + H 20 0.25137 0.00000 0.74787 0.00077 0.74863 + H 21 0.25193 0.00000 0.74732 0.00075 0.74807 + H 22 0.25230 0.00000 0.74695 0.00075 0.74770 + H 23 0.24980 0.00000 0.74941 0.00079 0.75020 + ==================================================================== + * Total * 0.00000 53.99690 67.82879 0.17431 122.00000 + + Natural Population + --------------------------------------------------------- + Core 53.99690 ( 99.9943% of 54) + Valence 67.82879 ( 99.7482% of 68) + Natural Minimal Basis 121.82569 ( 99.8571% of 122) + Natural Rydberg Basis 0.17431 ( 0.1429% of 122) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.18)3p( 0.02) + C 3 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.27)3p( 0.01) + C 5 [core]2s( 0.84)2p( 3.19)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.14)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 1.03)2p( 3.48)3p( 0.01) + C 9 [core]2s( 0.85)2p( 3.15)3p( 0.01) + C 10 [core]2s( 0.94)2p( 3.29)3p( 0.01) + C 11 [core]2s( 0.95)2p( 3.28)3p( 0.01) + C 12 [core]2s( 0.95)2p( 3.29)3p( 0.01) + C 13 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 14 [core]2s( 0.84)2p( 3.20)3p( 0.01) + H 15 1s( 0.73) + H 16 1s( 0.74) + H 17 1s( 0.73) + H 18 1s( 0.71) + H 19 1s( 0.71) + H 20 1s( 0.75) + H 21 1s( 0.75) + H 22 1s( 0.75) + H 23 1s( 0.75) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0341 0.0354 0.0117 0.0114 0.0111 0.0351 0.0012 0.0014 + 2. C 1.0341 0.0000 1.4023 0.0139 0.0931 0.0142 1.3961 0.0068 0.0089 + 3. C 0.0354 1.4023 0.0000 1.4338 0.0117 0.1016 0.0148 0.0011 0.0002 + 4. C 0.0117 0.0139 1.4338 0.0000 1.3774 0.0138 0.1046 0.0055 0.0191 + 5. C 0.0114 0.0931 0.0117 1.3774 0.0000 1.3315 0.0130 0.0109 0.0110 + 6. C 0.0111 0.0142 0.1016 0.0138 1.3315 0.0000 1.4226 1.0067 0.0184 + 7. C 0.0351 1.3961 0.0148 0.1046 0.0130 1.4226 0.0000 0.0120 0.0044 + 8. C 0.0012 0.0068 0.0011 0.0055 0.0109 1.0067 0.0120 0.0000 1.0066 + 9. C 0.0014 0.0089 0.0002 0.0191 0.0110 0.0184 0.0044 1.0066 0.0000 + 10. C 0.0001 0.0003 0.0002 0.0001 0.0057 0.0042 0.0001 0.0117 1.4235 + 11. C 0.0010 0.0067 0.0002 0.0093 0.0003 0.0091 0.0004 0.0072 0.0124 + 12. C 0.0000 0.0002 0.0001 0.0003 0.0074 0.0003 0.0002 0.0010 0.1038 + 13. C 0.0013 0.0086 0.0003 0.0138 0.0120 0.0185 0.0002 0.0056 0.0140 + 14. C 0.0004 0.0004 0.0074 0.0124 1.0549 0.0111 0.0058 0.0104 1.3343 + 15. H 0.0048 0.0041 0.9026 0.0047 0.0058 0.0002 0.0058 0.0002 0.0001 + 16. H 0.0009 0.0058 0.0043 0.9077 0.0043 0.0070 0.0001 0.0004 0.0001 + 17. H 0.0048 0.0042 0.0058 0.0002 0.0071 0.0052 0.9005 0.0026 0.0000 + 18. H 0.0000 0.0001 0.0028 0.0002 0.0077 0.0027 0.0049 0.8822 0.0026 + 19. H 0.0000 0.0001 0.0028 0.0002 0.0077 0.0027 0.0049 0.8822 0.0026 + 20. H 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0025 0.0043 + 21. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0003 0.0057 + 22. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0002 0.0002 + 23. H 0.0000 0.0000 0.0001 0.0001 0.0021 0.0001 0.0000 0.0003 0.0070 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0010 0.0000 0.0013 0.0004 0.0048 0.0009 0.0048 0.0000 + 2. C 0.0003 0.0067 0.0002 0.0086 0.0004 0.0041 0.0058 0.0042 0.0001 + 3. C 0.0002 0.0002 0.0001 0.0003 0.0074 0.9026 0.0043 0.0058 0.0028 + 4. C 0.0001 0.0093 0.0003 0.0138 0.0124 0.0047 0.9077 0.0002 0.0002 + 5. C 0.0057 0.0003 0.0074 0.0120 1.0549 0.0058 0.0043 0.0071 0.0077 + 6. C 0.0042 0.0091 0.0003 0.0185 0.0111 0.0002 0.0070 0.0052 0.0027 + 7. C 0.0001 0.0004 0.0002 0.0002 0.0058 0.0058 0.0001 0.9005 0.0049 + 8. C 0.0117 0.0072 0.0010 0.0056 0.0104 0.0002 0.0004 0.0026 0.8822 + 9. C 1.4235 0.0124 0.1038 0.0140 1.3343 0.0001 0.0001 0.0000 0.0026 + 10. C 0.0000 1.4219 0.0114 0.1075 0.0134 0.0000 0.0000 0.0000 0.0049 + 11. C 1.4219 0.0000 1.4263 0.0115 0.0995 0.0000 0.0000 0.0000 0.0001 + 12. C 0.0114 1.4263 0.0000 1.4370 0.0120 0.0000 0.0001 0.0000 0.0028 + 13. C 0.1075 0.0115 1.4370 0.0000 1.3783 0.0000 0.0001 0.0001 0.0003 + 14. C 0.0134 0.0995 0.0120 1.3783 0.0000 0.0002 0.0021 0.0002 0.0076 + 15. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0022 0.0003 0.0000 + 16. H 0.0000 0.0000 0.0001 0.0001 0.0021 0.0022 0.0000 0.0003 0.0001 + 17. H 0.0000 0.0000 0.0000 0.0001 0.0002 0.0003 0.0003 0.0000 0.0001 + 18. H 0.0049 0.0001 0.0028 0.0003 0.0076 0.0000 0.0001 0.0001 0.0000 + 19. H 0.0049 0.0001 0.0028 0.0003 0.0076 0.0000 0.0001 0.0001 0.0010 + 20. H 0.9103 0.0042 0.0062 0.0001 0.0071 0.0000 0.0000 0.0000 0.0001 + 21. H 0.0038 0.9126 0.0040 0.0061 0.0002 0.0000 0.0000 0.0000 0.0000 + 22. H 0.0062 0.0040 0.9122 0.0038 0.0059 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0001 0.0062 0.0043 0.9109 0.0041 0.0000 0.0005 0.0000 0.0001 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. C 0.0001 0.0000 0.0000 0.0000 0.0000 + 3. C 0.0028 0.0000 0.0000 0.0000 0.0001 + 4. C 0.0002 0.0001 0.0000 0.0000 0.0001 + 5. C 0.0077 0.0002 0.0002 0.0002 0.0021 + 6. C 0.0027 0.0000 0.0001 0.0002 0.0001 + 7. C 0.0049 0.0000 0.0000 0.0000 0.0000 + 8. C 0.8822 0.0025 0.0003 0.0002 0.0003 + 9. C 0.0026 0.0043 0.0057 0.0002 0.0070 + 10. C 0.0049 0.9103 0.0038 0.0062 0.0001 + 11. C 0.0001 0.0042 0.9126 0.0040 0.0062 + 12. C 0.0028 0.0062 0.0040 0.9122 0.0043 + 13. C 0.0003 0.0001 0.0061 0.0038 0.9109 + 14. C 0.0076 0.0071 0.0002 0.0059 0.0041 + 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 + 16. H 0.0001 0.0000 0.0000 0.0000 0.0005 + 17. H 0.0001 0.0000 0.0000 0.0000 0.0000 + 18. H 0.0010 0.0001 0.0000 0.0000 0.0001 + 19. H 0.0000 0.0001 0.0000 0.0000 0.0001 + 20. H 0.0001 0.0000 0.0021 0.0003 0.0003 + 21. H 0.0000 0.0021 0.0000 0.0021 0.0003 + 22. H 0.0000 0.0003 0.0021 0.0000 0.0021 + 23. H 0.0001 0.0003 0.0003 0.0021 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1552 + 2. C 4.0002 + 3. C 3.9275 + 4. C 3.9292 + 5. C 3.9755 + 6. C 3.9813 + 7. C 3.9255 + 8. C 3.8576 + 9. C 3.9806 + 10. C 3.9303 + 11. C 3.9332 + 12. C 3.9325 + 13. C 3.9305 + 14. C 3.9753 + 15. H 0.9312 + 16. H 0.9362 + 17. H 0.9317 + 18. H 0.9204 + 19. H 0.9204 + 20. H 0.9380 + 21. H 0.9376 + 22. H 0.9375 + 23. H 0.9388 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0169 0.1883 0.1082 0.1069 0.1055 0.1874 0.0348 0.0378 + 2. C 1.0169 0.0000 1.1842 0.1180 0.3051 0.1191 1.1816 0.0827 0.0945 + 3. C 0.1883 1.1842 0.0000 1.1974 0.1082 0.3187 0.1215 0.0335 0.0147 + 4. C 0.1082 0.1180 1.1974 0.0000 1.1736 0.1176 0.3234 0.0744 0.1380 + 5. C 0.1069 0.3051 0.1082 1.1736 0.0000 1.1539 0.1138 0.1045 0.1049 + 6. C 0.1055 0.1191 0.3187 0.1176 1.1539 0.0000 1.1927 1.0033 0.1355 + 7. C 0.1874 1.1816 0.1215 0.3234 0.1138 1.1927 0.0000 0.1095 0.0662 + 8. C 0.0348 0.0827 0.0335 0.0744 0.1045 1.0033 0.1095 0.0000 1.0033 + 9. C 0.0378 0.0945 0.0147 0.1380 0.1049 0.1355 0.0662 1.0033 0.0000 + 10. C 0.0106 0.0185 0.0146 0.0120 0.0755 0.0650 0.0099 0.1084 1.1931 + 11. C 0.0319 0.0818 0.0136 0.0966 0.0163 0.0954 0.0210 0.0850 0.1113 + 12. C 0.0037 0.0151 0.0093 0.0180 0.0857 0.0160 0.0151 0.0318 0.3222 + 13. C 0.0362 0.0929 0.0164 0.1177 0.1096 0.1361 0.0133 0.0746 0.1183 + 14. C 0.0203 0.0188 0.0858 0.1114 1.0271 0.1053 0.0764 0.1017 1.1551 + 15. H 0.0694 0.0644 0.9501 0.0685 0.0759 0.0144 0.0759 0.0135 0.0122 + 16. H 0.0308 0.0760 0.0658 0.9527 0.0656 0.0834 0.0101 0.0190 0.0113 + 17. H 0.0695 0.0650 0.0759 0.0123 0.0840 0.0721 0.9490 0.0514 0.0068 + 18. H 0.0059 0.0117 0.0532 0.0145 0.0879 0.0520 0.0698 0.9392 0.0515 + 19. H 0.0059 0.0117 0.0532 0.0145 0.0879 0.0520 0.0698 0.9392 0.0515 + 20. H 0.0020 0.0024 0.0051 0.0113 0.0154 0.0063 0.0045 0.0497 0.0652 + 21. H 0.0029 0.0030 0.0005 0.0027 0.0143 0.0122 0.0038 0.0177 0.0758 + 22. H 0.0005 0.0017 0.0030 0.0037 0.0147 0.0123 0.0040 0.0147 0.0135 + 23. H 0.0027 0.0031 0.0096 0.0117 0.0457 0.0113 0.0052 0.0184 0.0834 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0106 0.0319 0.0037 0.0362 0.0203 0.0694 0.0308 0.0695 0.0059 + 2. C 0.0185 0.0818 0.0151 0.0929 0.0188 0.0644 0.0760 0.0650 0.0117 + 3. C 0.0146 0.0136 0.0093 0.0164 0.0858 0.9501 0.0658 0.0759 0.0532 + 4. C 0.0120 0.0966 0.0180 0.1177 0.1114 0.0685 0.9527 0.0123 0.0145 + 5. C 0.0755 0.0163 0.0857 0.1096 1.0271 0.0759 0.0656 0.0840 0.0879 + 6. C 0.0650 0.0954 0.0160 0.1361 0.1053 0.0144 0.0834 0.0721 0.0520 + 7. C 0.0099 0.0210 0.0151 0.0133 0.0764 0.0759 0.0101 0.9490 0.0698 + 8. C 0.1084 0.0850 0.0318 0.0746 0.1017 0.0135 0.0190 0.0514 0.9392 + 9. C 1.1931 0.1113 0.3222 0.1183 1.1551 0.0122 0.0113 0.0068 0.0515 + 10. C 0.0000 1.1924 0.1066 0.3279 0.1156 0.0041 0.0056 0.0051 0.0697 + 11. C 1.1924 0.0000 1.1943 0.1072 0.3155 0.0016 0.0037 0.0028 0.0120 + 12. C 0.1066 1.1943 0.0000 1.1988 0.1098 0.0030 0.0100 0.0050 0.0533 + 13. C 0.3279 0.1072 1.1988 0.0000 1.1740 0.0038 0.0121 0.0112 0.0164 + 14. C 0.1156 0.3155 0.1098 1.1740 0.0000 0.0137 0.0458 0.0144 0.0872 + 15. H 0.0041 0.0016 0.0030 0.0038 0.0137 0.0000 0.0473 0.0182 0.0009 + 16. H 0.0056 0.0037 0.0100 0.0121 0.0458 0.0473 0.0000 0.0170 0.0091 + 17. H 0.0051 0.0028 0.0050 0.0112 0.0144 0.0182 0.0170 0.0000 0.0091 + 18. H 0.0697 0.0120 0.0533 0.0164 0.0872 0.0009 0.0091 0.0091 0.0000 + 19. H 0.0697 0.0120 0.0533 0.0164 0.0872 0.0009 0.0091 0.0091 0.0317 + 20. H 0.9541 0.0645 0.0787 0.0106 0.0845 0.0036 0.0039 0.0013 0.0092 + 21. H 0.0615 0.9553 0.0632 0.0782 0.0131 0.0005 0.0018 0.0015 0.0008 + 22. H 0.0785 0.0633 0.9551 0.0620 0.0770 0.0005 0.0037 0.0037 0.0009 + 23. H 0.0103 0.0790 0.0653 0.9544 0.0639 0.0037 0.0215 0.0037 0.0091 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0059 0.0020 0.0029 0.0005 0.0027 + 2. C 0.0117 0.0024 0.0030 0.0017 0.0031 + 3. C 0.0532 0.0051 0.0005 0.0030 0.0096 + 4. C 0.0145 0.0113 0.0027 0.0037 0.0117 + 5. C 0.0879 0.0154 0.0143 0.0147 0.0457 + 6. C 0.0520 0.0063 0.0122 0.0123 0.0113 + 7. C 0.0698 0.0045 0.0038 0.0040 0.0052 + 8. C 0.9392 0.0497 0.0177 0.0147 0.0184 + 9. C 0.0515 0.0652 0.0758 0.0135 0.0834 + 10. C 0.0697 0.9541 0.0615 0.0785 0.0103 + 11. C 0.0120 0.0645 0.9553 0.0633 0.0790 + 12. C 0.0533 0.0787 0.0632 0.9551 0.0653 + 13. C 0.0164 0.0106 0.0782 0.0620 0.9544 + 14. C 0.0872 0.0845 0.0131 0.0770 0.0639 + 15. H 0.0009 0.0036 0.0005 0.0005 0.0037 + 16. H 0.0091 0.0039 0.0018 0.0037 0.0215 + 17. H 0.0091 0.0013 0.0015 0.0037 0.0037 + 18. H 0.0317 0.0092 0.0008 0.0009 0.0091 + 19. H 0.0000 0.0092 0.0008 0.0009 0.0091 + 20. H 0.0092 0.0000 0.0458 0.0171 0.0182 + 21. H 0.0008 0.0458 0.0000 0.0457 0.0172 + 22. H 0.0009 0.0171 0.0457 0.0000 0.0459 + 23. H 0.0091 0.0182 0.0172 0.0459 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 115.45852 6.54148 27 25 0 9 6 6 + 2 2 1.68 116.06894 5.93106 27 26 0 8 5 6 + 3 2 1.67 117.40362 4.59638 27 28 0 6 3 6 + 4 2 1.66 118.06314 3.93686 27 29 0 5 2 6 + 5 2 1.64 118.68616 3.31384 27 30 0 4 1 6 + 6 2 1.63 119.31113 2.68887 27 31 0 3 0 6 + 7 2 1.61 119.31113 2.68887 27 31 0 3 0 6 + 8 2 1.60 119.31113 2.68887 27 31 0 3 0 6 + 9 2 1.63 119.31113 2.68887 27 31 0 3 0 6 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 53.99690 ( 99.994% of 54) + Valence Lewis 65.31423 ( 96.050% of 68) + ================== ============================= + Total Lewis 119.31113 ( 97.796% of 122) + ----------------------------------------------------- + Valence non-Lewis 2.55984 ( 2.098% of 122) + Rydberg non-Lewis 0.12903 ( 0.106% of 122) + ================== ============================= + Total non-Lewis 2.68887 ( 2.204% of 122) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99968) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99987) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99944) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99983) 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 + 18. (1.99987) 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 + 19. (1.99991) 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 + 20. (1.99984) 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 + 21. (1.99975) 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 + 22. (1.99991) 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 + 23. (1.99984) 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 + 24. (1.99987) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99987) CR ( 1) C 12 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 26. (1.99983) CR ( 1) C 13 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 27. (1.99987) CR ( 1) C 14 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 28. (1.99728) LP ( 1)Br 1 s( 87.29%)p 0.15( 12.71%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9343 -0.0096 + 0.0000 0.0000 -0.3532 -0.0134 0.0000 + 0.0000 -0.0458 -0.0018 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0010 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0039 + 0.0000 0.0010 + 29. (1.98195) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0020 -0.0002 + 0.0000 0.0000 0.1338 -0.0023 0.0000 + 0.0000 -0.9908 0.0160 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0140 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0038 + 0.0000 -0.0001 + 30. (1.94539) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + 0.0158 0.0000 0.0020 0.0000 0.0000 + 0.0000 0.0000 + 31. (1.98757) BD ( 1)Br 1- C 2 + ( 49.82%) 0.7059*Br 1 s( 12.90%)p 6.70( 86.48%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3556 0.0510 + 0.0000 0.0000 0.9199 0.0543 0.0000 + 0.0000 0.1249 0.0074 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0182 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0660 + 0.0000 -0.0390 + ( 50.18%) 0.7084* C 2 s( 22.32%)p 3.48( 77.68%) + 0.0000 0.4724 -0.0091 -0.8723 0.0465 + -0.1168 0.0065 0.0000 0.0000 + 32. (1.98066) BD ( 1) C 2- C 3 + ( 50.97%) 0.7140* C 2 s( 38.90%)p 1.57( 61.10%) + 0.0000 0.6237 0.0050 0.2380 -0.0067 + 0.7439 0.0297 0.0000 0.0000 + ( 49.03%) 0.7002* C 3 s( 34.83%)p 1.87( 65.17%) + 0.0000 0.5900 0.0137 -0.3223 -0.0367 + -0.7392 -0.0079 0.0000 0.0000 + 33. (1.68555) BD ( 2) C 2- C 3 + ( 52.52%) 0.7247* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0044 + ( 47.48%) 0.6891* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0048 + 34. (1.97920) BD ( 1) C 2- C 7 + ( 50.74%) 0.7123* C 2 s( 38.76%)p 1.58( 61.24%) + 0.0000 0.6225 0.0039 0.4248 0.0005 + -0.6566 -0.0297 0.0000 0.0000 + ( 49.26%) 0.7019* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5892 0.0119 -0.5117 -0.0383 + 0.6240 -0.0059 0.0000 0.0000 + 35. (1.97354) BD ( 1) C 3- C 4 + ( 50.11%) 0.7079* C 3 s( 35.68%)p 1.80( 64.32%) + 0.0000 0.5973 0.0059 0.7904 0.0150 + 0.1312 0.0321 0.0000 0.0000 + ( 49.89%) 0.7063* C 4 s( 35.28%)p 1.83( 64.72%) + 0.0000 0.5939 0.0065 -0.7982 -0.0228 + -0.0943 0.0268 0.0000 0.0000 + 36. (1.98226) BD ( 1) C 3- H 15 + ( 63.36%) 0.7960* C 3 s( 29.53%)p 2.39( 70.47%) + 0.0000 0.5432 -0.0141 -0.5194 0.0172 + 0.6591 -0.0160 0.0000 0.0000 + ( 36.64%) 0.6053* H 15 s(100.00%) + 1.0000 0.0025 + 37. (1.97489) BD ( 1) C 4- C 5 + ( 48.61%) 0.6972* C 4 s( 35.29%)p 1.83( 64.71%) + 0.0000 0.5940 0.0112 0.5140 0.0328 + -0.6179 -0.0036 0.0000 0.0000 + ( 51.39%) 0.7168* C 5 s( 36.34%)p 1.75( 63.66%) + 0.0000 0.6028 0.0099 -0.4504 0.0152 + 0.6583 0.0127 0.0000 0.0000 + 38. (1.63627) BD ( 2) C 4- C 5 + ( 49.69%) 0.7049* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0069 + ( 50.31%) 0.7093* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0026 + 39. (1.98243) BD ( 1) C 4- H 16 + ( 62.82%) 0.7926* C 4 s( 29.46%)p 2.39( 70.54%) + 0.0000 0.5426 -0.0124 0.3112 -0.0110 + 0.7798 -0.0201 0.0000 0.0000 + ( 37.18%) 0.6098* H 16 s(100.00%) + 1.0000 0.0020 + 40. (1.96623) BD ( 1) C 5- C 6 + ( 50.25%) 0.7089* C 5 s( 31.75%)p 2.15( 68.25%) + 0.0000 0.5635 -0.0051 -0.3440 -0.0065 + -0.7511 -0.0009 0.0000 0.0000 + ( 49.75%) 0.7053* C 6 s( 32.54%)p 2.07( 67.46%) + 0.0000 0.5705 -0.0034 0.2872 -0.0008 + 0.7694 0.0099 0.0000 0.0000 + 41. (1.96912) BD ( 1) C 5- C 14 + ( 50.16%) 0.7082* C 5 s( 31.88%)p 2.14( 68.12%) + 0.0000 0.5646 -0.0026 0.8237 -0.0074 + 0.0464 0.0217 0.0000 0.0000 + ( 49.84%) 0.7060* C 14 s( 31.58%)p 2.17( 68.42%) + 0.0000 0.5620 -0.0018 -0.8137 0.0093 + 0.1471 0.0208 0.0000 0.0000 + 42. (1.97109) BD ( 1) C 6- C 7 + ( 50.78%) 0.7126* C 6 s( 36.83%)p 1.72( 63.17%) + 0.0000 0.6067 0.0117 -0.7785 -0.0020 + -0.1589 -0.0219 0.0000 0.0000 + ( 49.22%) 0.7016* C 7 s( 35.81%)p 1.79( 64.19%) + 0.0000 0.5983 0.0102 0.7955 0.0252 + 0.0887 -0.0229 0.0000 0.0000 + 43. (1.66660) BD ( 2) C 6- C 7 + ( 49.19%) 0.7013* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0009 + ( 50.81%) 0.7128* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + 44. (1.97679) BD ( 1) C 6- C 8 + ( 50.41%) 0.7100* C 6 s( 30.60%)p 2.27( 69.40%) + 0.0000 0.5531 -0.0077 0.5575 -0.0328 + -0.6182 -0.0071 0.0000 0.0000 + ( 49.59%) 0.7042* C 8 s( 26.09%)p 2.83( 73.91%) + 0.0000 0.5108 0.0078 -0.6756 -0.0188 + 0.5313 -0.0025 0.0000 0.0000 + 45. (1.98148) BD ( 1) C 7- H 17 + ( 63.35%) 0.7959* C 7 s( 29.51%)p 2.39( 70.49%) + 0.0000 0.5430 -0.0146 -0.3215 0.0103 + -0.7752 0.0228 0.0000 0.0000 + ( 36.65%) 0.6054* H 17 s(100.00%) + 1.0000 0.0027 + 46. (1.97751) BD ( 1) C 8- C 9 + ( 49.92%) 0.7065* C 8 s( 26.26%)p 2.81( 73.74%) + 0.0000 0.5124 0.0073 0.7354 0.0177 + 0.4430 -0.0054 0.0000 0.0000 + ( 50.08%) 0.7077* C 9 s( 30.44%)p 2.29( 69.56%) + 0.0000 0.5517 -0.0077 -0.6313 0.0319 + -0.5440 -0.0117 0.0000 0.0000 + 47. (1.96700) BD ( 1) C 8- H 18 + ( 64.02%) 0.8001* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4881 -0.0049 -0.0325 0.0003 + -0.5105 -0.0007 0.7070 -0.0131 + ( 35.98%) 0.5998* H 18 s(100.00%) + 1.0000 0.0014 + 48. (1.96700) BD ( 1) C 8- H 19 + ( 64.02%) 0.8001* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4881 -0.0049 -0.0325 0.0003 + -0.5105 -0.0007 -0.7070 0.0131 + ( 35.98%) 0.5998* H 19 s(100.00%) + 1.0000 0.0014 + 49. (1.97662) BD ( 1) C 9- C 10 + ( 51.13%) 0.7151* C 9 s( 37.06%)p 1.70( 62.94%) + 0.0000 0.6087 0.0117 0.7512 0.0003 + -0.2542 -0.0219 0.0000 0.0000 + ( 48.87%) 0.6990* C 10 s( 35.44%)p 1.82( 64.56%) + 0.0000 0.5952 0.0122 -0.7822 -0.0286 + 0.1805 -0.0177 0.0000 0.0000 + 50. (1.66442) BD ( 2) C 9- C 10 + ( 49.47%) 0.7033* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 + ( 50.53%) 0.7109* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0089 + 51. (1.96596) BD ( 1) C 9- C 14 + ( 49.64%) 0.7046* C 9 s( 32.46%)p 2.08( 67.54%) + 0.0000 0.5697 -0.0036 -0.1909 0.0030 + 0.7993 0.0101 0.0000 0.0000 + ( 50.36%) 0.7096* C 14 s( 31.91%)p 2.13( 68.09%) + 0.0000 0.5649 -0.0054 0.2479 0.0071 + -0.7870 -0.0008 0.0000 0.0000 + 52. (1.97884) BD ( 1) C 10- C 11 + ( 50.27%) 0.7090* C 10 s( 35.27%)p 1.84( 64.73%) + 0.0000 0.5938 0.0066 0.5795 0.0345 + 0.5571 -0.0078 0.0000 0.0000 + ( 49.73%) 0.7052* C 11 s( 35.27%)p 1.84( 64.73%) + 0.0000 0.5939 0.0076 -0.5482 0.0054 + -0.5878 -0.0341 0.0000 0.0000 + 53. (1.98393) BD ( 1) C 10- H 20 + ( 62.67%) 0.7917* C 10 s( 29.32%)p 2.41( 70.68%) + 0.0000 0.5414 -0.0133 0.2244 -0.0031 + -0.8099 0.0229 0.0000 0.0000 + ( 37.33%) 0.6109* H 20 s(100.00%) + 1.0000 0.0020 + 54. (1.98054) BD ( 1) C 11- C 12 + ( 49.99%) 0.7070* C 11 s( 35.41%)p 1.82( 64.59%) + 0.0000 0.5950 0.0083 -0.1926 0.0209 + 0.7794 0.0279 0.0000 0.0000 + ( 50.01%) 0.7072* C 12 s( 35.37%)p 1.83( 64.63%) + 0.0000 0.5947 0.0082 0.2254 0.0321 + -0.7709 -0.0134 0.0000 0.0000 + 55. (1.66602) BD ( 2) C 11- C 12 + ( 49.89%) 0.7064* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0119 + ( 50.11%) 0.7079* C 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0119 + 56. (1.98471) BD ( 1) C 11- H 21 + ( 62.66%) 0.7916* C 11 s( 29.34%)p 2.41( 70.66%) + 0.0000 0.5415 -0.0125 0.8132 -0.0204 + -0.2120 0.0055 0.0000 0.0000 + ( 37.34%) 0.6110* H 21 s(100.00%) + 1.0000 0.0017 + 57. (1.97928) BD ( 1) C 12- C 13 + ( 49.75%) 0.7054* C 12 s( 35.32%)p 1.83( 64.68%) + 0.0000 0.5943 0.0079 -0.7691 -0.0127 + 0.2325 0.0324 0.0000 0.0000 + ( 50.25%) 0.7088* C 13 s( 35.47%)p 1.82( 64.53%) + 0.0000 0.5955 0.0069 0.7799 0.0262 + -0.1891 0.0238 0.0000 0.0000 + 58. (1.98462) BD ( 1) C 12- H 22 + ( 62.69%) 0.7917* C 12 s( 29.33%)p 2.41( 70.67%) + 0.0000 0.5414 -0.0126 0.5967 -0.0151 + 0.5917 -0.0151 0.0000 0.0000 + ( 37.31%) 0.6109* H 22 s(100.00%) + 1.0000 0.0018 + 59. (1.97467) BD ( 1) C 13- C 14 + ( 48.49%) 0.6964* C 13 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5924 0.0113 -0.5853 -0.0327 + -0.5524 -0.0003 0.0000 0.0000 + ( 51.51%) 0.7177* C 14 s( 36.48%)p 1.74( 63.52%) + 0.0000 0.6040 0.0094 0.5256 -0.0130 + 0.5988 0.0135 0.0000 0.0000 + 60. (1.64120) BD ( 2) C 13- C 14 + ( 49.62%) 0.7044* C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0079 + ( 50.38%) 0.7098* C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 61. (1.98364) BD ( 1) C 13- H 23 + ( 62.59%) 0.7911* C 13 s( 29.45%)p 2.40( 70.55%) + 0.0000 0.5425 -0.0128 -0.2172 0.0094 + 0.8111 -0.0209 0.0000 0.0000 + ( 37.41%) 0.6117* H 23 s(100.00%) + 1.0000 0.0020 + ---------------- non-Lewis ---------------------------------------------------- + 62. (0.02391) BD*( 1)Br 1- C 2 + ( 50.18%) 0.7084*Br 1 s( 12.90%)p 6.70( 86.48%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 -0.3556 -0.0510 + 0.0000 0.0000 -0.9199 -0.0543 0.0000 + 0.0000 -0.1249 -0.0074 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0182 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0660 + 0.0000 0.0390 + ( 49.82%) -0.7059* C 2 s( 22.32%)p 3.48( 77.68%) + 0.0000 -0.4724 0.0091 0.8723 -0.0465 + 0.1168 -0.0065 0.0000 0.0000 + 63. (0.02177) BD*( 1) C 2- C 3 + ( 49.03%) 0.7002* C 2 s( 38.90%)p 1.57( 61.10%) + 0.0000 0.6237 0.0050 0.2380 -0.0067 + 0.7439 0.0297 0.0000 0.0000 + ( 50.97%) -0.7140* C 3 s( 34.83%)p 1.87( 65.17%) + 0.0000 0.5900 0.0137 -0.3223 -0.0367 + -0.7392 -0.0079 0.0000 0.0000 + 64. (0.39441) BD*( 2) C 2- C 3 + ( 47.48%) 0.6891* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0044 + ( 52.52%) -0.7247* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0048 + 65. (0.02161) BD*( 1) C 2- C 7 + ( 49.26%) 0.7019* C 2 s( 38.76%)p 1.58( 61.24%) + 0.0000 0.6225 0.0039 0.4248 0.0005 + -0.6566 -0.0297 0.0000 0.0000 + ( 50.74%) -0.7123* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5892 0.0119 -0.5117 -0.0383 + 0.6240 -0.0059 0.0000 0.0000 + 66. (0.01505) BD*( 1) C 3- C 4 + ( 49.89%) 0.7063* C 3 s( 35.68%)p 1.80( 64.32%) + 0.0000 0.5973 0.0059 0.7904 0.0150 + 0.1312 0.0321 0.0000 0.0000 + ( 50.11%) -0.7079* C 4 s( 35.28%)p 1.83( 64.72%) + 0.0000 0.5939 0.0065 -0.7982 -0.0228 + -0.0943 0.0268 0.0000 0.0000 + 67. (0.01086) BD*( 1) C 3- H 15 + ( 36.64%) 0.6053* C 3 s( 29.53%)p 2.39( 70.47%) + 0.0000 -0.5432 0.0141 0.5194 -0.0172 + -0.6591 0.0160 0.0000 0.0000 + ( 63.36%) -0.7960* H 15 s(100.00%) + -1.0000 -0.0025 + 68. (0.02223) BD*( 1) C 4- C 5 + ( 51.39%) 0.7168* C 4 s( 35.29%)p 1.83( 64.71%) + 0.0000 0.5940 0.0112 0.5140 0.0328 + -0.6179 -0.0036 0.0000 0.0000 + ( 48.61%) -0.6972* C 5 s( 36.34%)p 1.75( 63.66%) + 0.0000 0.6028 0.0099 -0.4504 0.0152 + 0.6583 0.0127 0.0000 0.0000 + 69. (0.36658) BD*( 2) C 4- C 5 + ( 50.31%) 0.7093* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0069 + ( 49.69%) -0.7049* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0026 + 70. (0.01145) BD*( 1) C 4- H 16 + ( 37.18%) 0.6098* C 4 s( 29.46%)p 2.39( 70.54%) + 0.0000 -0.5426 0.0124 -0.3112 0.0110 + -0.7798 0.0201 0.0000 0.0000 + ( 62.82%) -0.7926* H 16 s(100.00%) + -1.0000 -0.0020 + 71. (0.02558) BD*( 1) C 5- C 6 + ( 49.75%) 0.7053* C 5 s( 31.75%)p 2.15( 68.25%) + 0.0000 -0.5635 0.0051 0.3440 0.0065 + 0.7511 0.0009 0.0000 0.0000 + ( 50.25%) -0.7089* C 6 s( 32.54%)p 2.07( 67.46%) + 0.0000 -0.5705 0.0034 -0.2872 0.0008 + -0.7694 -0.0099 0.0000 0.0000 + 72. (0.02986) BD*( 1) C 5- C 14 + ( 49.84%) 0.7060* C 5 s( 31.88%)p 2.14( 68.12%) + 0.0000 0.5646 -0.0026 0.8237 -0.0074 + 0.0464 0.0217 0.0000 0.0000 + ( 50.16%) -0.7082* C 14 s( 31.58%)p 2.17( 68.42%) + 0.0000 0.5620 -0.0018 -0.8137 0.0093 + 0.1471 0.0208 0.0000 0.0000 + 73. (0.02167) BD*( 1) C 6- C 7 + ( 49.22%) 0.7016* C 6 s( 36.83%)p 1.72( 63.17%) + 0.0000 -0.6067 -0.0117 0.7785 0.0020 + 0.1589 0.0219 0.0000 0.0000 + ( 50.78%) -0.7126* C 7 s( 35.81%)p 1.79( 64.19%) + 0.0000 -0.5983 -0.0102 -0.7955 -0.0252 + -0.0887 0.0229 0.0000 0.0000 + 74. (0.32526) BD*( 2) C 6- C 7 + ( 50.81%) 0.7128* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0009 + ( 49.19%) -0.7013* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + 75. (0.01797) BD*( 1) C 6- C 8 + ( 49.59%) 0.7042* C 6 s( 30.60%)p 2.27( 69.40%) + 0.0000 0.5531 -0.0077 0.5575 -0.0328 + -0.6182 -0.0071 0.0000 0.0000 + ( 50.41%) -0.7100* C 8 s( 26.09%)p 2.83( 73.91%) + 0.0000 0.5108 0.0078 -0.6756 -0.0188 + 0.5313 -0.0025 0.0000 0.0000 + 76. (0.01244) BD*( 1) C 7- H 17 + ( 36.65%) 0.6054* C 7 s( 29.51%)p 2.39( 70.49%) + 0.0000 -0.5430 0.0146 0.3215 -0.0103 + 0.7752 -0.0228 0.0000 0.0000 + ( 63.35%) -0.7959* H 17 s(100.00%) + -1.0000 -0.0027 + 77. (0.01836) BD*( 1) C 8- C 9 + ( 50.08%) 0.7077* C 8 s( 26.26%)p 2.81( 73.74%) + 0.0000 -0.5124 -0.0073 -0.7354 -0.0177 + -0.4430 0.0054 0.0000 0.0000 + ( 49.92%) -0.7065* C 9 s( 30.44%)p 2.29( 69.56%) + 0.0000 -0.5517 0.0077 0.6313 -0.0319 + 0.5440 0.0117 0.0000 0.0000 + 78. (0.01098) BD*( 1) C 8- H 18 + ( 35.98%) 0.5998* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4881 0.0049 0.0325 -0.0003 + 0.5105 0.0007 -0.7070 0.0131 + ( 64.02%) -0.8001* H 18 s(100.00%) + -1.0000 -0.0014 + 79. (0.01098) BD*( 1) C 8- H 19 + ( 35.98%) 0.5998* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4881 0.0049 0.0325 -0.0003 + 0.5105 0.0007 0.7070 -0.0131 + ( 64.02%) -0.8001* H 19 s(100.00%) + -1.0000 -0.0014 + 80. (0.02086) BD*( 1) C 9- C 10 + ( 48.87%) 0.6990* C 9 s( 37.06%)p 1.70( 62.94%) + 0.0000 -0.6087 -0.0117 -0.7512 -0.0003 + 0.2542 0.0219 0.0000 0.0000 + ( 51.13%) -0.7151* C 10 s( 35.44%)p 1.82( 64.56%) + 0.0000 -0.5952 -0.0122 0.7822 0.0286 + -0.1805 0.0177 0.0000 0.0000 + 81. (0.33117) BD*( 2) C 9- C 10 + ( 50.53%) 0.7109* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 + ( 49.47%) -0.7033* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0089 + 82. (0.02590) BD*( 1) C 9- C 14 + ( 50.36%) 0.7096* C 9 s( 32.46%)p 2.08( 67.54%) + 0.0000 0.5697 -0.0036 -0.1909 0.0030 + 0.7993 0.0101 0.0000 0.0000 + ( 49.64%) -0.7046* C 14 s( 31.91%)p 2.13( 68.09%) + 0.0000 0.5649 -0.0054 0.2479 0.0071 + -0.7870 -0.0008 0.0000 0.0000 + 83. (0.01479) BD*( 1) C 10- C 11 + ( 49.73%) 0.7052* C 10 s( 35.27%)p 1.84( 64.73%) + 0.0000 -0.5938 -0.0066 -0.5795 -0.0345 + -0.5571 0.0078 0.0000 0.0000 + ( 50.27%) -0.7090* C 11 s( 35.27%)p 1.84( 64.73%) + 0.0000 -0.5939 -0.0076 0.5482 -0.0054 + 0.5878 0.0341 0.0000 0.0000 + 84. (0.01174) BD*( 1) C 10- H 20 + ( 37.33%) 0.6109* C 10 s( 29.32%)p 2.41( 70.68%) + 0.0000 -0.5414 0.0133 -0.2244 0.0031 + 0.8099 -0.0229 0.0000 0.0000 + ( 62.67%) -0.7917* H 20 s(100.00%) + -1.0000 -0.0020 + 85. (0.01491) BD*( 1) C 11- C 12 + ( 50.01%) 0.7072* C 11 s( 35.41%)p 1.82( 64.59%) + 0.0000 0.5950 0.0083 -0.1926 0.0209 + 0.7794 0.0279 0.0000 0.0000 + ( 49.99%) -0.7070* C 12 s( 35.37%)p 1.83( 64.63%) + 0.0000 0.5947 0.0082 0.2254 0.0321 + -0.7709 -0.0134 0.0000 0.0000 + 86. (0.34139) BD*( 2) C 11- C 12 + ( 50.11%) 0.7079* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0119 + ( 49.89%) -0.7064* C 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0119 + 87. (0.01005) BD*( 1) C 11- H 21 + ( 37.34%) 0.6110* C 11 s( 29.34%)p 2.41( 70.66%) + 0.0000 -0.5415 0.0125 -0.8132 0.0204 + 0.2120 -0.0055 0.0000 0.0000 + ( 62.66%) -0.7916* H 21 s(100.00%) + -1.0000 -0.0017 + 88. (0.01436) BD*( 1) C 12- C 13 + ( 50.25%) 0.7088* C 12 s( 35.32%)p 1.83( 64.68%) + 0.0000 0.5943 0.0079 -0.7691 -0.0127 + 0.2325 0.0324 0.0000 0.0000 + ( 49.75%) -0.7054* C 13 s( 35.47%)p 1.82( 64.53%) + 0.0000 0.5955 0.0069 0.7799 0.0262 + -0.1891 0.0238 0.0000 0.0000 + 89. (0.01020) BD*( 1) C 12- H 22 + ( 37.31%) 0.6109* C 12 s( 29.33%)p 2.41( 70.67%) + 0.0000 -0.5414 0.0126 -0.5967 0.0151 + -0.5917 0.0151 0.0000 0.0000 + ( 62.69%) -0.7917* H 22 s(100.00%) + -1.0000 -0.0018 + 90. (0.02245) BD*( 1) C 13- C 14 + ( 51.51%) 0.7177* C 13 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5924 0.0113 -0.5853 -0.0327 + -0.5524 -0.0003 0.0000 0.0000 + ( 48.49%) -0.6964* C 14 s( 36.48%)p 1.74( 63.52%) + 0.0000 0.6040 0.0094 0.5256 -0.0130 + 0.5988 0.0135 0.0000 0.0000 + 91. (0.36938) BD*( 2) C 13- C 14 + ( 50.38%) 0.7098* C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0079 + ( 49.62%) -0.7044* C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 92. (0.01164) BD*( 1) C 13- H 23 + ( 37.41%) 0.6117* C 13 s( 29.45%)p 2.40( 70.55%) + 0.0000 -0.5425 0.0128 0.2172 -0.0094 + -0.8111 0.0209 0.0000 0.0000 + ( 62.59%) -0.7911* H 23 s(100.00%) + -1.0000 -0.0020 + 93. (0.00211) RY ( 1)Br 1 s( 0.00%)p 1.00( 16.84%)d 4.94( 83.16%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0088 0.4103 0.0000 0.0000 0.0000 + 0.9033 0.0000 0.1249 0.0000 0.0000 + 0.0000 0.0000 + 94. (0.00096) RY ( 2)Br 1 s( 0.00%)p 1.00( 81.78%)d 0.22( 18.22%) + 0.0000 0.0000 0.0000 0.0004 0.0033 + 0.0000 0.0000 0.0021 0.1200 0.0000 + 0.0000 -0.0082 -0.8963 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.4144 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1019 + 0.0000 0.0072 + 95. (0.00059) RY ( 3)Br 1 s( 22.65%)p 1.69( 38.37%)d 1.72( 38.98%) + 0.0000 0.0000 0.0000 0.0064 0.4759 + 0.0000 0.0000 -0.0122 0.6128 0.0000 + 0.0000 -0.0018 0.0895 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.1429 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5491 + 0.0000 0.2606 + 96. (0.00024) RY ( 4)Br 1 s( 3.40%)p11.25( 38.25%)d17.16( 58.35%) + 0.0000 0.0000 0.0000 -0.0246 0.1827 + 0.0000 0.0000 -0.0998 0.6077 0.0000 + 0.0000 -0.0145 0.0551 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.1925 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5799 + 0.0000 -0.4584 + 97. (0.00010) RY ( 5)Br 1 s( 0.04%)p99.99( 18.21%)d99.99( 81.75%) + 98. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) + 99. (0.00003) RY ( 7)Br 1 s( 9.19%)p 0.04( 0.40%)d 9.83( 90.41%) + 100. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 82.63%)d 0.21( 17.37%) + 101. (0.00001) RY ( 9)Br 1 s( 64.52%)p 0.37( 23.83%)d 0.18( 11.65%) + 102. (0.00641) RY ( 1) C 2 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0020 0.0168 0.0084 -0.0632 + -0.0416 0.9970 0.0000 0.0000 + 103. (0.00508) RY ( 2) C 2 s( 0.90%)p99.99( 99.10%) + 0.0000 -0.0183 0.0931 0.0414 0.9927 + 0.0080 0.0613 0.0000 0.0000 + 104. (0.00078) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0044 1.0000 + 105. (0.00035) RY ( 4) C 2 s( 99.09%)p 0.01( 0.91%) + 0.0000 0.0005 0.9955 -0.0148 -0.0913 + -0.0023 -0.0225 0.0000 0.0000 + 106. (0.00534) RY ( 1) C 3 s( 0.66%)p99.99( 99.34%) + 0.0000 0.0058 0.0809 0.0088 0.8051 + -0.0314 -0.5867 0.0000 0.0000 + 107. (0.00336) RY ( 2) C 3 s( 0.31%)p99.99( 99.69%) + 0.0000 0.0025 0.0561 0.0375 -0.5908 + 0.0246 -0.8036 0.0000 0.0000 + 108. (0.00044) RY ( 3) C 3 s( 98.99%)p 0.01( 1.01%) + 0.0000 -0.0046 0.9949 -0.0104 -0.0315 + 0.0199 0.0927 0.0000 0.0000 + 109. (0.00034) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0048 1.0000 + 110. (0.00439) RY ( 1) C 4 s( 0.17%)p99.99( 99.83%) + 0.0000 0.0025 0.0416 -0.0143 -0.3982 + -0.0246 -0.9159 0.0000 0.0000 + 111. (0.00340) RY ( 2) C 4 s( 1.86%)p52.89( 98.14%) + 0.0000 0.0006 0.1362 -0.0398 0.9099 + 0.0204 -0.3894 0.0000 0.0000 + 112. (0.00031) RY ( 3) C 4 s( 97.94%)p 0.02( 2.06%) + 0.0000 -0.0040 0.9896 0.0094 -0.1088 + 0.0156 0.0917 0.0000 0.0000 + 113. (0.00023) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0069 1.0000 + 114. (0.00498) RY ( 1) C 5 s( 0.98%)p99.99( 99.02%) + 0.0000 0.0192 0.0971 0.0118 -0.0944 + 0.0103 -0.9905 0.0000 0.0000 + 115. (0.00445) RY ( 2) C 5 s( 1.10%)p89.56( 98.90%) + 0.0000 -0.0008 0.1051 -0.0114 -0.9888 + 0.0123 0.1045 0.0000 0.0000 + 116. (0.00069) RY ( 3) C 5 s( 97.94%)p 0.02( 2.06%) + 0.0000 -0.0034 0.9896 0.0050 0.1140 + -0.0126 0.0860 0.0000 0.0000 + 117. (0.00021) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0026 1.0000 + 118. (0.00425) RY ( 1) C 6 s( 1.36%)p72.63( 98.64%) + 0.0000 -0.0087 0.1162 -0.0213 -0.7835 + 0.0062 0.6100 0.0000 0.0000 + 119. (0.00340) RY ( 2) C 6 s( 3.52%)p27.38( 96.48%) + 0.0000 0.0209 0.1866 0.0011 0.6200 + -0.0243 0.7614 0.0000 0.0000 + 120. (0.00097) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0009 1.0000 + 121. (0.00067) RY ( 4) C 6 s( 95.15%)p 0.05( 4.85%) + 0.0000 -0.0039 0.9754 0.0171 -0.0255 + 0.0036 -0.2181 0.0000 0.0000 + 122. (0.00563) RY ( 1) C 7 s( 2.20%)p44.47( 97.80%) + 0.0000 0.0040 0.1482 -0.0089 0.6686 + 0.0340 0.7278 0.0000 0.0000 + 123. (0.00366) RY ( 2) C 7 s( 0.63%)p99.99( 99.37%) + 0.0000 -0.0023 0.0794 -0.0424 0.7250 + 0.0040 -0.6829 0.0000 0.0000 + 124. (0.00056) RY ( 3) C 7 s( 97.13%)p 0.03( 2.87%) + 0.0000 -0.0057 0.9855 -0.0020 -0.1586 + -0.0254 -0.0538 0.0000 0.0000 + 125. (0.00028) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0081 1.0000 + 126. (0.00213) RY ( 1) C 8 s( 0.18%)p99.99( 99.82%) + 0.0000 0.0046 0.0427 0.0000 0.0864 + 0.0027 0.9953 0.0000 0.0000 + 127. (0.00179) RY ( 2) C 8 s( 0.02%)p99.99( 99.98%) + 0.0000 0.0001 0.0139 0.0258 -0.9959 + -0.0024 0.0858 0.0000 0.0000 + 128. (0.00036) RY ( 3) C 8 s( 99.78%)p 0.00( 0.22%) + 0.0000 -0.0031 0.9989 -0.0007 0.0102 + -0.0125 -0.0437 0.0000 0.0000 + 129. (0.00019) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0185 0.9998 + 130. (0.00415) RY ( 1) C 9 s( 0.91%)p99.99( 99.09%) + 0.0000 -0.0121 0.0944 0.0218 0.9103 + 0.0058 0.4022 0.0000 0.0000 + 131. (0.00337) RY ( 2) C 9 s( 4.08%)p23.48( 95.92%) + 0.0000 0.0203 0.2011 -0.0015 -0.4127 + -0.0237 0.8878 0.0000 0.0000 + 132. (0.00101) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 + 133. (0.00068) RY ( 4) C 9 s( 95.05%)p 0.05( 4.95%) + 0.0000 -0.0039 0.9749 -0.0165 -0.0027 + 0.0060 -0.2218 0.0000 0.0000 + 134. (0.00453) RY ( 1) C 10 s( 0.67%)p99.99( 99.33%) + 0.0000 0.0028 0.0816 -0.0012 -0.2842 + 0.0283 0.9549 0.0000 0.0000 + 135. (0.00346) RY ( 2) C 10 s( 2.26%)p43.18( 97.74%) + 0.0000 0.0002 0.1504 0.0449 -0.9429 + 0.0055 -0.2936 0.0000 0.0000 + 136. (0.00044) RY ( 3) C 10 s( 97.04%)p 0.03( 2.96%) + 0.0000 -0.0043 0.9851 0.0021 0.1676 + -0.0201 -0.0336 0.0000 0.0000 + 137. (0.00018) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0089 1.0000 + 138. (0.00438) RY ( 1) C 11 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0045 0.0348 -0.0272 -0.9547 + 0.0045 0.2942 0.0000 0.0000 + 139. (0.00308) RY ( 2) C 11 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0007 0.0168 -0.0097 0.2948 + -0.0441 0.9543 0.0000 0.0000 + 140. (0.00026) RY ( 3) C 11 s( 99.82%)p 0.00( 0.18%) + 0.0000 -0.0028 0.9991 0.0171 0.0278 + -0.0041 -0.0262 0.0000 0.0000 + 141. (0.00020) RY ( 4) C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0119 0.9999 + 142. (0.00437) RY ( 1) C 12 s( 0.13%)p99.99( 99.87%) + 0.0000 0.0044 0.0357 -0.0209 -0.6866 + -0.0183 -0.7256 0.0000 0.0000 + 143. (0.00308) RY ( 2) C 12 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0003 0.0156 -0.0310 0.7260 + 0.0330 -0.6861 0.0000 0.0000 + 144. (0.00027) RY ( 3) C 12 s( 99.82%)p 0.00( 0.18%) + 0.0000 -0.0029 0.9991 0.0130 0.0128 + 0.0121 0.0363 0.0000 0.0000 + 145. (0.00017) RY ( 4) C 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0119 0.9999 + 146. (0.00426) RY ( 1) C 13 s( 0.07%)p99.99( 99.93%) + 0.0000 0.0019 0.0256 0.0086 0.3509 + -0.0268 -0.9356 0.0000 0.0000 + 147. (0.00338) RY ( 2) C 13 s( 1.94%)p50.47( 98.06%) + 0.0000 0.0016 0.1394 0.0427 -0.9275 + 0.0145 -0.3440 0.0000 0.0000 + 148. (0.00036) RY ( 3) C 13 s( 97.96%)p 0.02( 2.04%) + 0.0000 -0.0042 0.9897 -0.0077 0.1219 + 0.0168 0.0722 0.0000 0.0000 + 149. (0.00025) RY ( 4) C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0079 1.0000 + 150. (0.00498) RY ( 1) C 14 s( 0.99%)p99.81( 99.01%) + 0.0000 0.0192 0.0977 -0.0108 -0.0242 + 0.0105 -0.9946 0.0000 0.0000 + 151. (0.00450) RY ( 2) C 14 s( 0.89%)p99.99( 99.11%) + 0.0000 -0.0012 0.0945 0.0119 0.9953 + 0.0112 -0.0150 0.0000 0.0000 + 152. (0.00069) RY ( 3) C 14 s( 98.14%)p 0.02( 1.86%) + 0.0000 -0.0034 0.9907 -0.0052 -0.0924 + -0.0118 0.0995 0.0000 0.0000 + 153. (0.00019) RY ( 4) C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0022 1.0000 + 154. (0.00118) RY ( 1) H 15 s(100.00%) + -0.0025 1.0000 + 155. (0.00080) RY ( 1) H 16 s(100.00%) + -0.0020 1.0000 + 156. (0.00120) RY ( 1) H 17 s(100.00%) + -0.0027 1.0000 + 157. (0.00089) RY ( 1) H 18 s(100.00%) + -0.0014 1.0000 + 158. (0.00089) RY ( 1) H 19 s(100.00%) + -0.0014 1.0000 + 159. (0.00077) RY ( 1) H 20 s(100.00%) + -0.0020 1.0000 + 160. (0.00075) RY ( 1) H 21 s(100.00%) + -0.0017 1.0000 + 161. (0.00075) RY ( 1) H 22 s(100.00%) + -0.0018 1.0000 + 162. (0.00079) RY ( 1) H 23 s(100.00%) + -0.0020 1.0000 + + + 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 + =============================================================================== + 29. LP ( 2)Br 1 -- -- 90.0 278.7 -- -- -- -- + 30. LP ( 3)Br 1 -- -- 1.2 7.1 -- -- -- -- + 32. BD ( 1) C 2- C 3 90.0 68.3 90.0 70.8 2.5 90.0 246.3 2.0 + 33. BD ( 2) C 2- C 3 90.0 68.3 179.8 188.3 90.1 0.2 123.5 90.1 + 34. BD ( 1) C 2- C 7 90.0 306.9 90.0 304.3 2.6 90.0 129.0 2.1 + 37. BD ( 1) C 4- C 5 90.0 307.4 90.0 308.9 1.4 90.0 124.6 2.8 + 38. BD ( 2) C 4- C 5 90.0 307.4 179.8 71.7 90.1 0.0 0.0 90.0 + 40. BD ( 1) C 5- C 6 90.0 247.8 90.0 245.9 1.9 90.0 69.7 2.0 + 41. BD ( 1) C 5- C 14 90.0 356.5 90.0 2.3 5.8 90.0 170.7 5.8 + 42. BD ( 1) C 6- C 7 90.0 188.6 90.0 190.8 2.3 90.0 7.4 1.1 + 43. BD ( 2) C 6- C 7 90.0 188.6 179.9 293.0 90.0 179.8 247.4 90.1 + 44. BD ( 1) C 6- C 8 90.0 317.6 90.0 312.1 5.5 90.0 140.9 3.4 + 46. BD ( 1) C 8- C 9 90.0 35.3 90.0 32.0 3.3 90.0 220.7 5.5 + 49. BD ( 1) C 9- C 10 90.0 344.6 90.0 342.1 2.5 90.0 166.2 1.6 + 50. BD ( 2) C 9- C 10 90.0 344.6 179.9 239.7 90.0 179.8 290.1 90.1 + 51. BD ( 1) C 9- C 14 90.0 105.1 90.0 103.1 2.0 90.0 287.0 1.9 + 52. BD ( 1) C 10- C 11 90.0 45.7 90.0 44.6 1.0 90.0 226.7 1.1 + 55. BD ( 2) C 11- C 12 90.0 105.1 0.2 344.9 90.1 179.8 44.9 90.1 + 57. BD ( 1) C 12- C 13 90.0 164.5 90.0 163.4 1.1 90.0 345.6 1.1 + 59. BD ( 1) C 13- C 14 90.0 225.7 90.0 224.3 1.4 90.0 48.5 2.8 + 60. BD ( 2) C 13- C 14 90.0 225.7 0.2 101.3 90.1 0.0 0.0 90.0 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 95. RY ( 3)Br 1 0.90 3.90 0.053 + 21. CR ( 1) C 8 128. RY ( 3) C 8 0.51 11.45 0.068 + 28. LP ( 1)Br 1 103. RY ( 2) C 2 0.78 2.12 0.036 + 29. LP ( 2)Br 1 63. BD*( 1) C 2- C 3 3.08 1.01 0.050 + 29. LP ( 2)Br 1 65. BD*( 1) C 2- C 7 3.07 1.01 0.050 + 29. LP ( 2)Br 1 102. RY ( 1) C 2 1.14 1.46 0.036 + 30. LP ( 3)Br 1 64. BD*( 2) C 2- C 3 15.45 0.41 0.071 + 31. BD ( 1)Br 1- C 2 66. BD*( 1) C 3- C 4 2.23 1.30 0.048 + 31. BD ( 1)Br 1- C 2 73. BD*( 1) C 6- C 7 2.20 1.32 0.048 + 31. BD ( 1)Br 1- C 2 106. RY ( 1) C 3 2.47 1.98 0.062 + 31. BD ( 1)Br 1- C 2 122. RY ( 1) C 7 2.38 1.95 0.061 + 32. BD ( 1) C 2- C 3 65. BD*( 1) C 2- C 7 3.75 1.37 0.064 + 32. BD ( 1) C 2- C 3 66. BD*( 1) C 3- C 4 2.60 1.39 0.054 + 32. BD ( 1) C 2- C 3 67. BD*( 1) C 3- H 15 1.92 1.30 0.045 + 32. BD ( 1) C 2- C 3 70. BD*( 1) C 4- H 16 1.55 1.29 0.040 + 32. BD ( 1) C 2- C 3 76. BD*( 1) C 7- H 17 1.70 1.29 0.042 + 32. BD ( 1) C 2- C 3 110. RY ( 1) C 4 1.03 2.13 0.042 + 32. BD ( 1) C 2- C 3 111. RY ( 2) C 4 1.63 1.72 0.047 + 32. BD ( 1) C 2- C 3 122. RY ( 1) C 7 1.38 2.04 0.047 + 32. BD ( 1) C 2- C 3 123. RY ( 2) C 7 0.67 1.75 0.031 + 33. BD ( 2) C 2- C 3 69. BD*( 2) C 4- C 5 31.34 0.41 0.101 + 33. BD ( 2) C 2- C 3 74. BD*( 2) C 6- C 7 31.52 0.41 0.101 + 33. BD ( 2) C 2- C 3 93. RY ( 1)Br 1 1.47 1.01 0.034 + 33. BD ( 2) C 2- C 3 113. RY ( 4) C 4 0.79 1.27 0.028 + 33. BD ( 2) C 2- C 3 125. RY ( 4) C 7 1.17 1.27 0.034 + 34. BD ( 1) C 2- C 7 63. BD*( 1) C 2- C 3 3.71 1.37 0.064 + 34. BD ( 1) C 2- C 7 67. BD*( 1) C 3- H 15 1.59 1.29 0.041 + 34. BD ( 1) C 2- C 7 73. BD*( 1) C 6- C 7 3.17 1.41 0.060 + 34. BD ( 1) C 2- C 7 75. BD*( 1) C 6- C 8 3.08 1.21 0.054 + 34. BD ( 1) C 2- C 7 76. BD*( 1) C 7- H 17 1.95 1.29 0.045 + 34. BD ( 1) C 2- C 7 106. RY ( 1) C 3 1.23 2.07 0.045 + 34. BD ( 1) C 2- C 7 107. RY ( 2) C 3 0.92 1.74 0.036 + 34. BD ( 1) C 2- C 7 118. RY ( 1) C 6 0.75 2.27 0.037 + 34. BD ( 1) C 2- C 7 119. RY ( 2) C 6 2.26 2.01 0.060 + 35. BD ( 1) C 3- C 4 62. BD*( 1)Br 1- C 2 3.70 0.88 0.051 + 35. BD ( 1) C 3- C 4 63. BD*( 1) C 2- C 3 2.99 1.35 0.057 + 35. BD ( 1) C 3- C 4 67. BD*( 1) C 3- H 15 1.59 1.27 0.040 + 35. BD ( 1) C 3- C 4 68. BD*( 1) C 4- C 5 3.14 1.38 0.059 + 35. BD ( 1) C 3- C 4 70. BD*( 1) C 4- H 16 1.51 1.27 0.039 + 35. BD ( 1) C 3- C 4 72. BD*( 1) C 5- C 14 3.31 1.28 0.058 + 35. BD ( 1) C 3- C 4 102. RY ( 1) C 2 1.68 1.79 0.049 + 35. BD ( 1) C 3- C 4 103. RY ( 2) C 2 0.99 2.06 0.040 + 35. BD ( 1) C 3- C 4 114. RY ( 1) C 5 2.36 2.15 0.064 + 35. BD ( 1) C 3- C 4 115. RY ( 2) C 5 0.71 2.21 0.035 + 36. BD ( 1) C 3- H 15 62. BD*( 1)Br 1- C 2 0.85 0.76 0.023 + 36. BD ( 1) C 3- H 15 63. BD*( 1) C 2- C 3 0.95 1.23 0.030 + 36. BD ( 1) C 3- H 15 65. BD*( 1) C 2- C 7 2.74 1.23 0.052 + 36. BD ( 1) C 3- H 15 66. BD*( 1) C 3- C 4 1.02 1.25 0.032 + 36. BD ( 1) C 3- H 15 68. BD*( 1) C 4- C 5 2.56 1.27 0.051 + 36. BD ( 1) C 3- H 15 103. RY ( 2) C 2 1.56 1.95 0.049 + 36. BD ( 1) C 3- H 15 110. RY ( 1) C 4 1.37 1.99 0.047 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 3- C 4 2.86 1.37 0.056 + 37. BD ( 1) C 4- C 5 67. BD*( 1) C 3- H 15 1.62 1.27 0.041 + 37. BD ( 1) C 4- C 5 70. BD*( 1) C 4- H 16 1.76 1.27 0.042 + 37. BD ( 1) C 4- C 5 71. BD*( 1) C 5- C 6 4.37 1.35 0.069 + 37. BD ( 1) C 4- C 5 72. BD*( 1) C 5- C 14 4.01 1.28 0.064 + 37. BD ( 1) C 4- C 5 75. BD*( 1) C 6- C 8 1.37 1.19 0.036 + 37. BD ( 1) C 4- C 5 106. RY ( 1) C 3 0.55 2.05 0.030 + 37. BD ( 1) C 4- C 5 107. RY ( 2) C 3 2.17 1.72 0.055 + 37. BD ( 1) C 4- C 5 118. RY ( 1) C 6 1.00 2.25 0.042 + 37. BD ( 1) C 4- C 5 119. RY ( 2) C 6 0.79 1.99 0.036 + 37. BD ( 1) C 4- C 5 150. RY ( 1) C 14 1.43 2.15 0.049 + 37. BD ( 1) C 4- C 5 151. RY ( 2) C 14 0.64 2.21 0.034 + 38. BD ( 2) C 4- C 5 64. BD*( 2) C 2- C 3 39.11 0.36 0.106 + 38. BD ( 2) C 4- C 5 74. BD*( 2) C 6- C 7 34.17 0.39 0.103 + 38. BD ( 2) C 4- C 5 91. BD*( 2) C 13- C 14 17.22 0.39 0.073 + 38. BD ( 2) C 4- C 5 109. RY ( 4) C 3 0.80 1.24 0.028 + 38. BD ( 2) C 4- C 5 120. RY ( 3) C 6 0.59 1.31 0.025 + 39. BD ( 1) C 4- H 16 63. BD*( 1) C 2- C 3 2.74 1.23 0.052 + 39. BD ( 1) C 4- H 16 66. BD*( 1) C 3- C 4 0.95 1.25 0.031 + 39. BD ( 1) C 4- H 16 68. BD*( 1) C 4- C 5 1.15 1.27 0.034 + 39. BD ( 1) C 4- H 16 71. BD*( 1) C 5- C 6 3.15 1.23 0.056 + 39. BD ( 1) C 4- H 16 106. RY ( 1) C 3 1.36 1.93 0.046 + 39. BD ( 1) C 4- H 16 115. RY ( 2) C 5 1.88 2.09 0.056 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 4- C 5 4.20 1.37 0.068 + 40. BD ( 1) C 5- C 6 70. BD*( 1) C 4- H 16 2.00 1.25 0.045 + 40. BD ( 1) C 5- C 6 72. BD*( 1) C 5- C 14 2.61 1.26 0.051 + 40. BD ( 1) C 5- C 6 73. BD*( 1) C 6- C 7 3.95 1.37 0.066 + 40. BD ( 1) C 5- C 6 75. BD*( 1) C 6- C 8 1.78 1.17 0.041 + 40. BD ( 1) C 5- C 6 76. BD*( 1) C 7- H 17 2.12 1.25 0.046 + 40. BD ( 1) C 5- C 6 77. BD*( 1) C 8- C 9 0.86 1.17 0.028 + 40. BD ( 1) C 5- C 6 90. BD*( 1) C 13- C 14 2.56 1.37 0.053 + 40. BD ( 1) C 5- C 6 110. RY ( 1) C 4 0.80 2.08 0.036 + 40. BD ( 1) C 5- C 6 111. RY ( 2) C 4 1.51 1.68 0.045 + 40. BD ( 1) C 5- C 6 123. RY ( 2) C 7 2.22 1.71 0.055 + 40. BD ( 1) C 5- C 6 127. RY ( 2) C 8 0.72 1.62 0.031 + 40. BD ( 1) C 5- C 6 150. RY ( 1) C 14 1.91 2.13 0.057 + 41. BD ( 1) C 5- C 14 66. BD*( 1) C 3- C 4 1.09 1.32 0.034 + 41. BD ( 1) C 5- C 14 68. BD*( 1) C 4- C 5 3.68 1.34 0.063 + 41. BD ( 1) C 5- C 14 71. BD*( 1) C 5- C 6 2.46 1.30 0.051 + 41. BD ( 1) C 5- C 14 73. BD*( 1) C 6- C 7 2.17 1.34 0.048 + 41. BD ( 1) C 5- C 14 75. BD*( 1) C 6- C 8 0.68 1.14 0.025 + 41. BD ( 1) C 5- C 14 77. BD*( 1) C 8- C 9 0.67 1.14 0.025 + 41. BD ( 1) C 5- C 14 80. BD*( 1) C 9- C 10 2.10 1.35 0.047 + 41. BD ( 1) C 5- C 14 82. BD*( 1) C 9- C 14 2.39 1.31 0.050 + 41. BD ( 1) C 5- C 14 88. BD*( 1) C 12- C 13 1.04 1.33 0.033 + 41. BD ( 1) C 5- C 14 90. BD*( 1) C 13- C 14 3.62 1.34 0.062 + 41. BD ( 1) C 5- C 14 110. RY ( 1) C 4 1.90 2.05 0.056 + 41. BD ( 1) C 5- C 14 118. RY ( 1) C 6 1.58 2.20 0.053 + 41. BD ( 1) C 5- C 14 130. RY ( 1) C 9 1.55 2.22 0.052 + 41. BD ( 1) C 5- C 14 146. RY ( 1) C 13 1.89 2.06 0.056 + 42. BD ( 1) C 6- C 7 62. BD*( 1)Br 1- C 2 3.55 0.89 0.050 + 42. BD ( 1) C 6- C 7 65. BD*( 1) C 2- C 7 3.26 1.36 0.059 + 42. BD ( 1) C 6- C 7 71. BD*( 1) C 5- C 6 4.08 1.36 0.066 + 42. BD ( 1) C 6- C 7 72. BD*( 1) C 5- C 14 1.23 1.29 0.035 + 42. BD ( 1) C 6- C 7 75. BD*( 1) C 6- C 8 2.57 1.19 0.049 + 42. BD ( 1) C 6- C 7 76. BD*( 1) C 7- H 17 2.01 1.27 0.045 + 42. BD ( 1) C 6- C 7 102. RY ( 1) C 2 2.04 1.80 0.054 + 42. BD ( 1) C 6- C 7 103. RY ( 2) C 2 0.79 2.07 0.036 + 42. BD ( 1) C 6- C 7 114. RY ( 1) C 5 0.81 2.16 0.037 + 42. BD ( 1) C 6- C 7 115. RY ( 2) C 5 1.18 2.22 0.046 + 42. BD ( 1) C 6- C 7 126. RY ( 1) C 8 0.86 1.66 0.034 + 43. BD ( 2) C 6- C 7 64. BD*( 2) C 2- C 3 36.21 0.37 0.103 + 43. BD ( 2) C 6- C 7 69. BD*( 2) C 4- C 5 32.25 0.39 0.100 + 43. BD ( 2) C 6- C 7 78. BD*( 1) C 8- H 18 2.03 0.84 0.037 + 43. BD ( 2) C 6- C 7 79. BD*( 1) C 8- H 19 2.03 0.84 0.037 + 43. BD ( 2) C 6- C 7 104. RY ( 3) C 2 0.52 1.27 0.023 + 43. BD ( 2) C 6- C 7 117. RY ( 4) C 5 0.62 1.32 0.026 + 44. BD ( 1) C 6- C 8 65. BD*( 1) C 2- C 7 1.46 1.28 0.039 + 44. BD ( 1) C 6- C 8 68. BD*( 1) C 4- C 5 2.52 1.32 0.051 + 44. BD ( 1) C 6- C 8 71. BD*( 1) C 5- C 6 1.80 1.28 0.043 + 44. BD ( 1) C 6- C 8 72. BD*( 1) C 5- C 14 0.82 1.21 0.028 + 44. BD ( 1) C 6- C 8 73. BD*( 1) C 6- C 7 2.67 1.32 0.053 + 44. BD ( 1) C 6- C 8 77. BD*( 1) C 8- C 9 1.08 1.12 0.031 + 44. BD ( 1) C 6- C 8 78. BD*( 1) C 8- H 18 0.80 1.15 0.027 + 44. BD ( 1) C 6- C 8 79. BD*( 1) C 8- H 19 0.80 1.15 0.027 + 44. BD ( 1) C 6- C 8 80. BD*( 1) C 9- C 10 2.71 1.33 0.054 + 44. BD ( 1) C 6- C 8 82. BD*( 1) C 9- C 14 0.70 1.29 0.027 + 44. BD ( 1) C 6- C 8 115. RY ( 2) C 5 1.35 2.14 0.048 + 44. BD ( 1) C 6- C 8 122. RY ( 1) C 7 1.89 1.95 0.054 + 44. BD ( 1) C 6- C 8 131. RY ( 2) C 9 0.78 1.92 0.035 + 45. BD ( 1) C 7- H 17 62. BD*( 1)Br 1- C 2 0.81 0.76 0.022 + 45. BD ( 1) C 7- H 17 63. BD*( 1) C 2- C 3 2.58 1.23 0.050 + 45. BD ( 1) C 7- H 17 65. BD*( 1) C 2- C 7 0.97 1.23 0.031 + 45. BD ( 1) C 7- H 17 71. BD*( 1) C 5- C 6 2.98 1.24 0.054 + 45. BD ( 1) C 7- H 17 73. BD*( 1) C 6- C 7 1.33 1.27 0.037 + 45. BD ( 1) C 7- H 17 75. BD*( 1) C 6- C 8 0.52 1.07 0.021 + 45. BD ( 1) C 7- H 17 103. RY ( 2) C 2 1.69 1.95 0.051 + 45. BD ( 1) C 7- H 17 118. RY ( 1) C 6 1.90 2.13 0.057 + 46. BD ( 1) C 8- C 9 71. BD*( 1) C 5- C 6 0.72 1.28 0.027 + 46. BD ( 1) C 8- C 9 72. BD*( 1) C 5- C 14 0.82 1.21 0.028 + 46. BD ( 1) C 8- C 9 73. BD*( 1) C 6- C 7 2.79 1.32 0.054 + 46. BD ( 1) C 8- C 9 75. BD*( 1) C 6- C 8 1.11 1.12 0.031 + 46. BD ( 1) C 8- C 9 78. BD*( 1) C 8- H 18 0.82 1.15 0.027 + 46. BD ( 1) C 8- C 9 79. BD*( 1) C 8- H 19 0.82 1.15 0.027 + 46. BD ( 1) C 8- C 9 80. BD*( 1) C 9- C 10 2.57 1.32 0.052 + 46. BD ( 1) C 8- C 9 82. BD*( 1) C 9- C 14 1.73 1.29 0.042 + 46. BD ( 1) C 8- C 9 83. BD*( 1) C 10- C 11 1.31 1.30 0.037 + 46. BD ( 1) C 8- C 9 90. BD*( 1) C 13- C 14 2.52 1.32 0.051 + 46. BD ( 1) C 8- C 9 119. RY ( 2) C 6 0.76 1.92 0.034 + 46. BD ( 1) C 8- C 9 134. RY ( 1) C 10 2.11 2.04 0.058 + 46. BD ( 1) C 8- C 9 151. RY ( 2) C 14 1.36 2.14 0.048 + 47. BD ( 1) C 8- H 18 71. BD*( 1) C 5- C 6 0.58 1.22 0.024 + 47. BD ( 1) C 8- H 18 74. BD*( 2) C 6- C 7 4.48 0.64 0.048 + 47. BD ( 1) C 8- H 18 75. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 47. BD ( 1) C 8- H 18 77. BD*( 1) C 8- C 9 0.58 1.06 0.022 + 47. BD ( 1) C 8- H 18 81. BD*( 2) C 9- C 10 4.37 0.65 0.047 + 47. BD ( 1) C 8- H 18 82. BD*( 1) C 9- C 14 0.57 1.22 0.024 + 47. BD ( 1) C 8- H 18 120. RY ( 3) C 6 0.66 1.57 0.029 + 47. BD ( 1) C 8- H 18 132. RY ( 3) C 9 0.68 1.57 0.029 + 48. BD ( 1) C 8- H 19 71. BD*( 1) C 5- C 6 0.58 1.22 0.024 + 48. BD ( 1) C 8- H 19 74. BD*( 2) C 6- C 7 4.48 0.64 0.048 + 48. BD ( 1) C 8- H 19 75. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 48. BD ( 1) C 8- H 19 77. BD*( 1) C 8- C 9 0.58 1.06 0.022 + 48. BD ( 1) C 8- H 19 81. BD*( 2) C 9- C 10 4.37 0.65 0.047 + 48. BD ( 1) C 8- H 19 82. BD*( 1) C 9- C 14 0.57 1.22 0.024 + 48. BD ( 1) C 8- H 19 120. RY ( 3) C 6 0.66 1.57 0.029 + 48. BD ( 1) C 8- H 19 132. RY ( 3) C 9 0.68 1.57 0.029 + 49. BD ( 1) C 9- C 10 72. BD*( 1) C 5- C 14 1.28 1.28 0.036 + 49. BD ( 1) C 9- C 10 77. BD*( 1) C 8- C 9 2.60 1.19 0.050 + 49. BD ( 1) C 9- C 10 82. BD*( 1) C 9- C 14 4.14 1.36 0.067 + 49. BD ( 1) C 9- C 10 83. BD*( 1) C 10- C 11 2.92 1.37 0.056 + 49. BD ( 1) C 9- C 10 84. BD*( 1) C 10- H 20 1.79 1.27 0.043 + 49. BD ( 1) C 9- C 10 87. BD*( 1) C 11- H 21 1.56 1.28 0.040 + 49. BD ( 1) C 9- C 10 126. RY ( 1) C 8 0.82 1.66 0.033 + 49. BD ( 1) C 9- C 10 138. RY ( 1) C 11 1.23 2.10 0.045 + 49. BD ( 1) C 9- C 10 139. RY ( 2) C 11 1.36 1.72 0.043 + 49. BD ( 1) C 9- C 10 150. RY ( 1) C 14 0.79 2.15 0.037 + 49. BD ( 1) C 9- C 10 151. RY ( 2) C 14 1.18 2.21 0.046 + 50. BD ( 2) C 9- C 10 78. BD*( 1) C 8- H 18 2.08 0.83 0.037 + 50. BD ( 2) C 9- C 10 79. BD*( 1) C 8- H 19 2.08 0.83 0.037 + 50. BD ( 2) C 9- C 10 86. BD*( 2) C 11- C 12 35.54 0.38 0.104 + 50. BD ( 2) C 9- C 10 91. BD*( 2) C 13- C 14 33.30 0.39 0.102 + 50. BD ( 2) C 9- C 10 141. RY ( 4) C 11 0.87 1.25 0.030 + 50. BD ( 2) C 9- C 10 153. RY ( 4) C 14 0.62 1.32 0.026 + 51. BD ( 1) C 9- C 14 68. BD*( 1) C 4- C 5 2.65 1.36 0.054 + 51. BD ( 1) C 9- C 14 72. BD*( 1) C 5- C 14 2.56 1.26 0.051 + 51. BD ( 1) C 9- C 14 75. BD*( 1) C 6- C 8 0.87 1.16 0.028 + 51. BD ( 1) C 9- C 14 77. BD*( 1) C 8- C 9 1.67 1.16 0.039 + 51. BD ( 1) C 9- C 14 80. BD*( 1) C 9- C 10 4.04 1.37 0.066 + 51. BD ( 1) C 9- C 14 84. BD*( 1) C 10- H 20 2.12 1.24 0.046 + 51. BD ( 1) C 9- C 14 90. BD*( 1) C 13- C 14 4.34 1.36 0.069 + 51. BD ( 1) C 9- C 14 92. BD*( 1) C 13- H 23 1.97 1.24 0.044 + 51. BD ( 1) C 9- C 14 114. RY ( 1) C 5 1.85 2.12 0.056 + 51. BD ( 1) C 9- C 14 127. RY ( 2) C 8 0.75 1.62 0.031 + 51. BD ( 1) C 9- C 14 134. RY ( 1) C 10 0.61 2.08 0.032 + 51. BD ( 1) C 9- C 14 135. RY ( 2) C 10 1.69 1.67 0.047 + 51. BD ( 1) C 9- C 14 146. RY ( 1) C 13 0.92 2.08 0.039 + 51. BD ( 1) C 9- C 14 147. RY ( 2) C 13 1.35 1.68 0.042 + 52. BD ( 1) C 10- C 11 77. BD*( 1) C 8- C 9 3.54 1.18 0.058 + 52. BD ( 1) C 10- C 11 80. BD*( 1) C 9- C 10 3.26 1.38 0.060 + 52. BD ( 1) C 10- C 11 84. BD*( 1) C 10- H 20 1.47 1.26 0.038 + 52. BD ( 1) C 10- C 11 85. BD*( 1) C 11- C 12 2.56 1.36 0.053 + 52. BD ( 1) C 10- C 11 87. BD*( 1) C 11- H 21 1.37 1.27 0.037 + 52. BD ( 1) C 10- C 11 89. BD*( 1) C 12- H 22 1.69 1.27 0.041 + 52. BD ( 1) C 10- C 11 131. RY ( 2) C 9 2.53 1.97 0.063 + 52. BD ( 1) C 10- C 11 142. RY ( 1) C 12 0.92 2.09 0.039 + 52. BD ( 1) C 10- C 11 143. RY ( 2) C 12 1.63 1.71 0.047 + 53. BD ( 1) C 10- H 20 77. BD*( 1) C 8- C 9 0.51 1.07 0.021 + 53. BD ( 1) C 10- H 20 80. BD*( 1) C 9- C 10 1.12 1.27 0.034 + 53. BD ( 1) C 10- H 20 82. BD*( 1) C 9- C 14 3.03 1.23 0.055 + 53. BD ( 1) C 10- H 20 83. BD*( 1) C 10- C 11 0.90 1.25 0.030 + 53. BD ( 1) C 10- H 20 85. BD*( 1) C 11- C 12 2.53 1.25 0.050 + 53. BD ( 1) C 10- H 20 130. RY ( 1) C 9 1.83 2.14 0.056 + 53. BD ( 1) C 10- H 20 138. RY ( 1) C 11 1.41 1.98 0.047 + 54. BD ( 1) C 11- C 12 83. BD*( 1) C 10- C 11 2.60 1.36 0.053 + 54. BD ( 1) C 11- C 12 84. BD*( 1) C 10- H 20 1.82 1.26 0.043 + 54. BD ( 1) C 11- C 12 87. BD*( 1) C 11- H 21 1.44 1.27 0.038 + 54. BD ( 1) C 11- C 12 88. BD*( 1) C 12- C 13 2.65 1.37 0.054 + 54. BD ( 1) C 11- C 12 89. BD*( 1) C 12- H 22 1.45 1.27 0.038 + 54. BD ( 1) C 11- C 12 92. BD*( 1) C 13- H 23 1.86 1.26 0.043 + 54. BD ( 1) C 11- C 12 134. RY ( 1) C 10 1.05 2.10 0.042 + 54. BD ( 1) C 11- C 12 135. RY ( 2) C 10 1.43 1.69 0.044 + 54. BD ( 1) C 11- C 12 146. RY ( 1) C 13 0.77 2.10 0.036 + 54. BD ( 1) C 11- C 12 147. RY ( 2) C 13 1.79 1.69 0.049 + 55. BD ( 2) C 11- C 12 81. BD*( 2) C 9- C 10 33.12 0.39 0.101 + 55. BD ( 2) C 11- C 12 91. BD*( 2) C 13- C 14 34.50 0.39 0.103 + 55. BD ( 2) C 11- C 12 137. RY ( 4) C 10 0.85 1.25 0.029 + 55. BD ( 2) C 11- C 12 149. RY ( 4) C 13 0.87 1.25 0.029 + 56. BD ( 1) C 11- H 21 80. BD*( 1) C 9- C 10 2.57 1.27 0.051 + 56. BD ( 1) C 11- H 21 83. BD*( 1) C 10- C 11 0.82 1.25 0.029 + 56. BD ( 1) C 11- H 21 85. BD*( 1) C 11- C 12 0.86 1.25 0.029 + 56. BD ( 1) C 11- H 21 88. BD*( 1) C 12- C 13 2.69 1.25 0.052 + 56. BD ( 1) C 11- H 21 134. RY ( 1) C 10 1.32 1.98 0.046 + 56. BD ( 1) C 11- H 21 142. RY ( 1) C 12 1.43 1.98 0.047 + 57. BD ( 1) C 12- C 13 72. BD*( 1) C 5- C 14 3.43 1.27 0.059 + 57. BD ( 1) C 12- C 13 85. BD*( 1) C 11- C 12 2.61 1.36 0.053 + 57. BD ( 1) C 12- C 13 87. BD*( 1) C 11- H 21 1.68 1.27 0.041 + 57. BD ( 1) C 12- C 13 89. BD*( 1) C 12- H 22 1.40 1.27 0.038 + 57. BD ( 1) C 12- C 13 90. BD*( 1) C 13- C 14 3.20 1.38 0.059 + 57. BD ( 1) C 12- C 13 92. BD*( 1) C 13- H 23 1.54 1.26 0.039 + 57. BD ( 1) C 12- C 13 138. RY ( 1) C 11 0.89 2.09 0.039 + 57. BD ( 1) C 12- C 13 139. RY ( 2) C 11 1.65 1.71 0.047 + 57. BD ( 1) C 12- C 13 150. RY ( 1) C 14 2.33 2.14 0.063 + 57. BD ( 1) C 12- C 13 151. RY ( 2) C 14 0.71 2.20 0.035 + 58. BD ( 1) C 12- H 22 83. BD*( 1) C 10- C 11 2.70 1.25 0.052 + 58. BD ( 1) C 12- H 22 85. BD*( 1) C 11- C 12 0.87 1.25 0.029 + 58. BD ( 1) C 12- H 22 88. BD*( 1) C 12- C 13 0.85 1.25 0.029 + 58. BD ( 1) C 12- H 22 90. BD*( 1) C 13- C 14 2.62 1.26 0.051 + 58. BD ( 1) C 12- H 22 138. RY ( 1) C 11 1.43 1.98 0.047 + 58. BD ( 1) C 12- H 22 146. RY ( 1) C 13 1.34 1.98 0.046 + 59. BD ( 1) C 13- C 14 72. BD*( 1) C 5- C 14 3.95 1.28 0.063 + 59. BD ( 1) C 13- C 14 77. BD*( 1) C 8- C 9 1.36 1.18 0.036 + 59. BD ( 1) C 13- C 14 82. BD*( 1) C 9- C 14 4.52 1.35 0.070 + 59. BD ( 1) C 13- C 14 88. BD*( 1) C 12- C 13 2.91 1.37 0.056 + 59. BD ( 1) C 13- C 14 89. BD*( 1) C 12- H 22 1.63 1.27 0.041 + 59. BD ( 1) C 13- C 14 92. BD*( 1) C 13- H 23 1.69 1.26 0.041 + 59. BD ( 1) C 13- C 14 114. RY ( 1) C 5 1.44 2.14 0.050 + 59. BD ( 1) C 13- C 14 115. RY ( 2) C 5 0.62 2.21 0.033 + 59. BD ( 1) C 13- C 14 130. RY ( 1) C 9 1.17 2.26 0.046 + 59. BD ( 1) C 13- C 14 131. RY ( 2) C 9 0.59 1.98 0.030 + 59. BD ( 1) C 13- C 14 142. RY ( 1) C 12 1.19 2.10 0.045 + 59. BD ( 1) C 13- C 14 143. RY ( 2) C 12 1.39 1.71 0.044 + 60. BD ( 2) C 13- C 14 69. BD*( 2) C 4- C 5 17.94 0.38 0.074 + 60. BD ( 2) C 13- C 14 81. BD*( 2) C 9- C 10 33.64 0.39 0.102 + 60. BD ( 2) C 13- C 14 86. BD*( 2) C 11- C 12 35.60 0.38 0.104 + 60. BD ( 2) C 13- C 14 132. RY ( 3) C 9 0.61 1.31 0.025 + 60. BD ( 2) C 13- C 14 145. RY ( 4) C 12 0.86 1.25 0.029 + 61. BD ( 1) C 13- H 23 82. BD*( 1) C 9- C 14 3.19 1.23 0.056 + 61. BD ( 1) C 13- H 23 85. BD*( 1) C 11- C 12 2.54 1.25 0.050 + 61. BD ( 1) C 13- H 23 88. BD*( 1) C 12- C 13 0.93 1.25 0.031 + 61. BD ( 1) C 13- H 23 90. BD*( 1) C 13- C 14 1.11 1.27 0.033 + 61. BD ( 1) C 13- H 23 142. RY ( 1) C 12 1.41 1.98 0.047 + 61. BD ( 1) C 13- H 23 151. RY ( 2) C 14 1.87 2.09 0.056 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C13H9Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.38167 + 2. CR ( 2)Br 1 2.00000 -451.45308 + 3. CR ( 3)Br 1 1.99999 -79.77625 + 4. CR ( 4)Br 1 2.00000 -7.16830 + 5. CR ( 5)Br 1 1.99999 -55.67119 + 6. CR ( 6)Br 1 2.00000 -7.15411 + 7. CR ( 7)Br 1 1.99999 -55.66767 + 8. CR ( 8)Br 1 2.00000 -7.15399 + 9. CR ( 9)Br 1 2.00000 -55.66759 + 10. CR (10)Br 1 1.99968 -2.76984 + 11. CR (11)Br 1 1.99987 -2.76980 + 12. CR (12)Br 1 1.99999 -2.75868 + 13. CR (13)Br 1 1.99944 -2.77005 95(g) + 14. CR (14)Br 1 1.99980 -2.76243 + 15. CR ( 1) C 2 1.99989 -10.29229 + 16. CR ( 1) C 3 1.99986 -10.24612 + 17. CR ( 1) C 4 1.99983 -10.24613 + 18. CR ( 1) C 5 1.99987 -10.24923 + 19. CR ( 1) C 6 1.99991 -10.25284 + 20. CR ( 1) C 7 1.99984 -10.24781 + 21. CR ( 1) C 8 1.99975 -10.24935 128(g) + 22. CR ( 1) C 9 1.99991 -10.24686 + 23. CR ( 1) C 10 1.99984 -10.23844 + 24. CR ( 1) C 11 1.99987 -10.23693 + 25. CR ( 1) C 12 1.99987 -10.23647 + 26. CR ( 1) C 13 1.99983 -10.23931 + 27. CR ( 1) C 14 1.99987 -10.24573 + 28. LP ( 1)Br 1 1.99728 -0.75564 103(v) + 29. LP ( 2)Br 1 1.98195 -0.35959 63(v),65(v),102(v) + 30. LP ( 3)Br 1 1.94539 -0.35481 64(v) + 31. BD ( 1)Br 1- C 2 1.98757 -0.62842 106(v),122(v),66(v),73(v) + 32. BD ( 1) C 2- C 3 1.98066 -0.71914 65(g),66(g),67(g),76(v) + 111(v),70(v),122(v),110(v) + 123(v) + 33. BD ( 2) C 2- C 3 1.68555 -0.32904 74(v),69(v),93(v),125(v) + 113(v) + 34. BD ( 1) C 2- C 7 1.97920 -0.71702 63(g),73(g),75(v),119(v) + 76(g),67(v),106(v),107(v) + 118(v) + 35. BD ( 1) C 3- C 4 1.97354 -0.69407 62(v),72(v),68(g),63(g) + 114(v),102(v),67(g),70(g) + 103(v),115(v) + 36. BD ( 1) C 3- H 15 1.98226 -0.57751 65(v),68(v),103(v),110(v) + 66(g),63(g),62(v) + 37. BD ( 1) C 4- C 5 1.97489 -0.69592 71(g),72(g),66(g),107(v) + 70(g),67(v),150(v),75(v) + 118(v),119(v),151(v),106(v) + 38. BD ( 2) C 4- C 5 1.63627 -0.30878 64(v),74(v),91(v),109(v) + 120(v) + 39. BD ( 1) C 4- H 16 1.98243 -0.57807 71(v),63(v),115(v),106(v) + 68(g),66(g) + 40. BD ( 1) C 5- C 6 1.96623 -0.67582 68(g),73(g),72(g),90(v) + 123(v),76(v),70(v),150(v) + 75(g),111(v),77(v),110(v) + 127(v) + 41. BD ( 1) C 5- C 14 1.96912 -0.64698 68(g),90(g),71(g),82(g) + 73(v),80(v),110(v),146(v) + 118(v),130(v),66(v),88(v) + 75(v),77(v) + 42. BD ( 1) C 6- C 7 1.97109 -0.70221 71(g),62(v),65(g),75(g) + 102(v),76(g),72(v),115(v) + 126(v),114(v),103(v) + 43. BD ( 2) C 6- C 7 1.66660 -0.31634 64(v),69(v),78(v),79(v) + 117(v),104(v) + 44. BD ( 1) C 6- C 8 1.97679 -0.62807 80(v),73(g),68(v),122(v) + 71(g),65(v),115(v),77(g) + 72(v),78(g),79(g),131(v) + 82(v) + 45. BD ( 1) C 7- H 17 1.98148 -0.57913 71(v),63(v),118(v),103(v) + 73(g),65(g),62(v),75(v) + 46. BD ( 1) C 8- C 9 1.97751 -0.62546 73(v),80(g),90(v),134(v) + 82(g),151(v),83(v),75(g) + 78(g),79(g),72(v),119(v) + 71(v) + 47. BD ( 1) C 8- H 18 1.96700 -0.56439 74(v),81(v),132(v),120(v) + 71(v),77(g),82(v),75(g) + 48. BD ( 1) C 8- H 19 1.96700 -0.56439 74(v),81(v),132(v),120(v) + 71(v),77(g),82(v),75(g) + 49. BD ( 1) C 9- C 10 1.97662 -0.69549 82(g),83(g),77(g),84(g) + 87(v),139(v),72(v),138(v) + 151(v),126(v),150(v) + 50. BD ( 2) C 9- C 10 1.66442 -0.30936 86(v),91(v),78(v),79(v) + 141(v),153(v) + 51. BD ( 1) C 9- C 14 1.96596 -0.67093 90(g),80(g),68(v),72(g) + 84(v),92(v),114(v),135(v) + 77(g),147(v),146(v),75(v) + 127(v),134(v) + 52. BD ( 1) C 10- C 11 1.97884 -0.68571 77(v),80(g),85(g),131(v) + 89(v),143(v),84(g),87(g) + 142(v) + 53. BD ( 1) C 10- H 20 1.98393 -0.57309 82(v),85(v),130(v),138(v) + 80(g),83(g),77(v) + 54. BD ( 1) C 11- C 12 1.98054 -0.68768 88(g),83(g),92(v),84(v) + 147(v),89(g),87(g),135(v) + 134(v),146(v) + 55. BD ( 2) C 11- C 12 1.66602 -0.30628 91(v),81(v),149(v),137(v) + 56. BD ( 1) C 11- H 21 1.98471 -0.57141 88(v),80(v),142(v),134(v) + 85(g),83(g) + 57. BD ( 1) C 12- C 13 1.97928 -0.68687 72(v),90(g),85(g),150(v) + 87(v),139(v),92(g),89(g) + 138(v),151(v) + 58. BD ( 1) C 12- H 22 1.98462 -0.57102 83(v),90(v),138(v),146(v) + 85(g),88(g) + 59. BD ( 1) C 13- C 14 1.97467 -0.69043 82(g),72(g),88(g),92(g) + 89(v),114(v),143(v),77(v) + 142(v),130(v),115(v),131(v) + 60. BD ( 2) C 13- C 14 1.64120 -0.30476 86(v),81(v),69(v),145(v) + 132(v) + 61. BD ( 1) C 13- H 23 1.98364 -0.57361 82(v),85(v),151(v),142(v) + 90(g),88(g) + ------ non-Lewis ---------------------------------- + 62. BD*( 1)Br 1- C 2 0.02391 0.18297 + 63. BD*( 1) C 2- C 3 0.02177 0.65427 + 64. BD*( 2) C 2- C 3 0.39441 0.05052 + 65. BD*( 1) C 2- C 7 0.02161 0.65280 + 66. BD*( 1) C 3- C 4 0.01505 0.67242 + 67. BD*( 1) C 3- H 15 0.01086 0.57777 + 68. BD*( 1) C 4- C 5 0.02223 0.68938 + 69. BD*( 2) C 4- C 5 0.36658 0.07658 + 70. BD*( 1) C 4- H 16 0.01145 0.57108 + 71. BD*( 1) C 5- C 6 0.02558 0.65632 + 72. BD*( 1) C 5- C 14 0.02986 0.58532 + 73. BD*( 1) C 6- C 7 0.02167 0.69358 + 74. BD*( 2) C 6- C 7 0.32526 0.07810 + 75. BD*( 1) C 6- C 8 0.01797 0.49210 + 76. BD*( 1) C 7- H 17 0.01244 0.56987 + 77. BD*( 1) C 8- C 9 0.01836 0.49402 + 78. BD*( 1) C 8- H 18 0.01098 0.52349 + 79. BD*( 1) C 8- H 19 0.01098 0.52349 + 80. BD*( 1) C 9- C 10 0.02086 0.69892 + 81. BD*( 2) C 9- C 10 0.33117 0.08362 + 82. BD*( 1) C 9- C 14 0.02590 0.66027 + 83. BD*( 1) C 10- C 11 0.01479 0.67469 + 84. BD*( 1) C 10- H 20 0.01174 0.57365 + 85. BD*( 1) C 11- C 12 0.01491 0.67586 + 86. BD*( 2) C 11- C 12 0.34139 0.07520 + 87. BD*( 1) C 11- H 21 0.01005 0.58151 + 88. BD*( 1) C 12- C 13 0.01436 0.67860 + 89. BD*( 1) C 12- H 22 0.01020 0.58181 + 90. BD*( 1) C 13- C 14 0.02245 0.69310 + 91. BD*( 2) C 13- C 14 0.36938 0.08026 + 92. BD*( 1) C 13- H 23 0.01164 0.57399 + 93. RY ( 1)Br 1 0.00211 0.68473 + 94. RY ( 2)Br 1 0.00096 0.74966 + 95. RY ( 3)Br 1 0.00059 1.12938 + 96. RY ( 4)Br 1 0.00024 0.81636 + 97. RY ( 5)Br 1 0.00010 0.94123 + 98. RY ( 6)Br 1 0.00004 0.65043 + 99. RY ( 7)Br 1 0.00003 0.67743 + 100. RY ( 8)Br 1 0.00002 0.77000 + 101. RY ( 9)Br 1 0.00001 0.72059 + 102. RY ( 1) C 2 0.00641 1.09871 + 103. RY ( 2) C 2 0.00508 1.36758 + 104. RY ( 3) C 2 0.00078 0.94982 + 105. RY ( 4) C 2 0.00035 0.71956 + 106. RY ( 1) C 3 0.00534 1.35367 + 107. RY ( 2) C 3 0.00336 1.02773 + 108. RY ( 3) C 3 0.00044 0.73057 + 109. RY ( 4) C 3 0.00034 0.93427 + 110. RY ( 1) C 4 0.00439 1.40801 + 111. RY ( 2) C 4 0.00340 1.00177 + 112. RY ( 3) C 4 0.00031 0.74177 + 113. RY ( 4) C 4 0.00023 0.93753 + 114. RY ( 1) C 5 0.00498 1.45395 + 115. RY ( 2) C 5 0.00445 1.51664 + 116. RY ( 3) C 5 0.00069 0.76708 + 117. RY ( 4) C 5 0.00021 1.00661 + 118. RY ( 1) C 6 0.00425 1.55251 + 119. RY ( 2) C 6 0.00340 1.29727 + 120. RY ( 3) C 6 0.00097 1.00140 + 121. RY ( 4) C 6 0.00067 0.77737 + 122. RY ( 1) C 7 0.00563 1.32317 + 123. RY ( 2) C 7 0.00366 1.03434 + 124. RY ( 3) C 7 0.00056 0.73014 + 125. RY ( 4) C 7 0.00028 0.93714 + 126. RY ( 1) C 8 0.00213 0.96263 + 127. RY ( 2) C 8 0.00179 0.94738 + 128. RY ( 3) C 8 0.00036 1.20322 + 129. RY ( 4) C 8 0.00019 1.09839 + 130. RY ( 1) C 9 0.00415 1.56936 + 131. RY ( 2) C 9 0.00337 1.28887 + 132. RY ( 3) C 9 0.00101 1.00636 + 133. RY ( 4) C 9 0.00068 0.77992 + 134. RY ( 1) C 10 0.00453 1.41017 + 135. RY ( 2) C 10 0.00346 0.99735 + 136. RY ( 3) C 10 0.00044 0.74702 + 137. RY ( 4) C 10 0.00018 0.94425 + 138. RY ( 1) C 11 0.00438 1.40736 + 139. RY ( 2) C 11 0.00308 1.02065 + 140. RY ( 3) C 11 0.00026 0.74963 + 141. RY ( 4) C 11 0.00020 0.94201 + 142. RY ( 1) C 12 0.00437 1.40833 + 143. RY ( 2) C 12 0.00308 1.02065 + 144. RY ( 3) C 12 0.00027 0.74936 + 145. RY ( 4) C 12 0.00017 0.94220 + 146. RY ( 1) C 13 0.00426 1.41052 + 147. RY ( 2) C 13 0.00338 1.00643 + 148. RY ( 3) C 13 0.00036 0.74466 + 149. RY ( 4) C 13 0.00025 0.94264 + 150. RY ( 1) C 14 0.00498 1.45732 + 151. RY ( 2) C 14 0.00450 1.51718 + 152. RY ( 3) C 14 0.00069 0.76825 + 153. RY ( 4) C 14 0.00019 1.00876 + 154. RY ( 1) H 15 0.00118 0.61629 + 155. RY ( 1) H 16 0.00080 0.64100 + 156. RY ( 1) H 17 0.00120 0.62057 + 157. RY ( 1) H 18 0.00089 0.61300 + 158. RY ( 1) H 19 0.00089 0.61300 + 159. RY ( 1) H 20 0.00077 0.62036 + 160. RY ( 1) H 21 0.00075 0.61591 + 161. RY ( 1) H 22 0.00075 0.61635 + 162. RY ( 1) H 23 0.00079 0.64500 + ------------------------------- + Total Lewis 119.31113 ( 97.7960%) + Valence non-Lewis 2.55984 ( 2.0982%) + Rydberg non-Lewis 0.12903 ( 0.1058%) + ------------------------------- + Total unit 1 122.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 16 S 5 6 S 5 14 D 6 7 S 6 8 + S 7 17 S 8 9 S 8 18 S 8 19 D 9 10 S 9 14 S 10 11 S 10 20 D 11 12 + S 11 21 S 12 13 S 12 22 D 13 14 S 13 23 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.38167 1. CR ( 1)Br 1 + 2. 2.00000 -451.45308 2. CR ( 2)Br 1 + 3. 2.00000 -7.16830 4. CR ( 4)Br 1 + 4. 2.00000 -7.15411 6. CR ( 6)Br 1 + 5. 2.00000 -7.15399 8. CR ( 8)Br 1 + 6. 2.00000 -55.66759 9. CR ( 9)Br 1 + 7. 1.99999 -55.66767 7. CR ( 7)Br 1 + 8. 1.99999 -2.75868 12. CR (12)Br 1 + 9. 1.99999 -79.77625 3. CR ( 3)Br 1 + 10. 1.99999 -55.67119 5. CR ( 5)Br 1 + 11. 1.99991 -10.24686 22. CR ( 1) C 9 + 12. 1.99991 -10.25284 19. CR ( 1) C 6 + 13. 1.99989 -10.29229 15. CR ( 1) C 2 + 14. 1.99987 -2.76980 11. CR (11)Br 1 + 15. 1.99987 -10.24923 18. CR ( 1) C 5 + 16. 1.99987 -10.24573 27. CR ( 1) C 14 + 17. 1.99987 -10.23693 24. CR ( 1) C 11 + 18. 1.99987 -10.23647 25. CR ( 1) C 12 + 19. 1.99986 -10.24612 16. CR ( 1) C 3 + 20. 1.99984 -10.23844 23. CR ( 1) C 10 + 21. 1.99984 -10.24781 20. CR ( 1) C 7 + 22. 1.99983 -10.23931 26. CR ( 1) C 13 + 23. 1.99983 -10.24613 17. CR ( 1) C 4 + 24. 1.99980 -2.76243 14. CR (14)Br 1 + 25. 1.99975 -10.24935 21. CR ( 1) C 8 + 26. 1.99968 -2.76984 10. CR (10)Br 1 + 27. 1.99944 -2.77005 13. CR (13)Br 1 + 28. 1.99728 -0.75564 28. LP ( 1)Br 1 + 29. 1.98757 -0.62842 31. BD ( 1)Br 1- C 2 + 30. 1.98471 -0.57141 56. BD ( 1) C 11- H 21 + 31. 1.98462 -0.57102 58. BD ( 1) C 12- H 22 + 32. 1.98393 -0.57309 53. BD ( 1) C 10- H 20 + 33. 1.98364 -0.57361 61. BD ( 1) C 13- H 23 + 34. 1.98243 -0.57807 39. BD ( 1) C 4- H 16 + 35. 1.98226 -0.57751 36. BD ( 1) C 3- H 15 + 36. 1.98195 -0.35959 29. LP ( 2)Br 1 + 37. 1.98148 -0.57913 45. BD ( 1) C 7- H 17 + 38. 1.98066 -0.71914 32. BD ( 1) C 2- C 3 + 39. 1.98054 -0.68768 54. BD ( 1) C 11- C 12 + 40. 1.97928 -0.68687 57. BD ( 1) C 12- C 13 + 41. 1.97920 -0.71702 34. BD ( 1) C 2- C 7 + 42. 1.97884 -0.68571 52. BD ( 1) C 10- C 11 + 43. 1.97751 -0.62546 46. BD ( 1) C 8- C 9 + 44. 1.97679 -0.62807 44. BD ( 1) C 6- C 8 + 45. 1.97662 -0.69549 49. BD ( 1) C 9- C 10 + 46. 1.97489 -0.69592 37. BD ( 1) C 4- C 5 + 47. 1.97467 -0.69043 59. BD ( 1) C 13- C 14 + 48. 1.97354 -0.69407 35. BD ( 1) C 3- C 4 + 49. 1.97109 -0.70221 42. BD ( 1) C 6- C 7 + 50. 1.96912 -0.64698 41. BD ( 1) C 5- C 14 + 51. 1.96700 -0.56439 47. BD ( 1) C 8- H 18 + 52. 1.96700 -0.56439 48. BD ( 1) C 8- H 19 + 53. 1.96623 -0.67582 40. BD ( 1) C 5- C 6 + 54. 1.96596 -0.67093 51. BD ( 1) C 9- C 14 + 55. 1.94539 -0.35481 30. LP ( 3)Br 1 + 56. 1.68555 -0.32904 33. BD ( 2) C 2- C 3 + 57. 1.66660 -0.31634 43. BD ( 2) C 6- C 7 + 58. 1.66602 -0.30628 55. BD ( 2) C 11- C 12 + 59. 1.66442 -0.30936 50. BD ( 2) C 9- C 10 + 60. 1.64120 -0.30476 60. BD ( 2) C 13- C 14 + 61. 1.63627 -0.30878 38. BD ( 2) C 4- C 5 + 62. 0.39441 0.05052 64. BD*( 2) C 2- C 3 + 63. 0.36938 0.08026 91. BD*( 2) C 13- C 14 + 64. 0.36658 0.07658 69. BD*( 2) C 4- C 5 + 65. 0.34139 0.07520 86. BD*( 2) C 11- C 12 + 66. 0.33117 0.08362 81. BD*( 2) C 9- C 10 + 67. 0.32526 0.07810 74. BD*( 2) C 6- C 7 + 68. 0.02986 0.58532 72. BD*( 1) C 5- C 14 + 69. 0.02590 0.66027 82. BD*( 1) C 9- C 14 + 70. 0.02558 0.65632 71. BD*( 1) C 5- C 6 + 71. 0.02391 0.18297 62. BD*( 1)Br 1- C 2 + 72. 0.02245 0.69310 90. BD*( 1) C 13- C 14 + 73. 0.02223 0.68938 68. BD*( 1) C 4- C 5 + 74. 0.02177 0.65427 63. BD*( 1) C 2- C 3 + 75. 0.02167 0.69358 73. BD*( 1) C 6- C 7 + 76. 0.02161 0.65280 65. BD*( 1) C 2- C 7 + 77. 0.02086 0.69892 80. BD*( 1) C 9- C 10 + 78. 0.01836 0.49402 77. BD*( 1) C 8- C 9 + 79. 0.01797 0.49210 75. BD*( 1) C 6- C 8 + 80. 0.01505 0.67242 66. BD*( 1) C 3- C 4 + 81. 0.01491 0.67586 85. BD*( 1) C 11- C 12 + 82. 0.01479 0.67469 83. BD*( 1) C 10- C 11 + 83. 0.01436 0.67860 88. BD*( 1) C 12- C 13 + 84. 0.01244 0.56987 76. BD*( 1) C 7- H 17 + 85. 0.01174 0.57365 84. BD*( 1) C 10- H 20 + 86. 0.01164 0.57399 92. BD*( 1) C 13- H 23 + 87. 0.01145 0.57108 70. BD*( 1) C 4- H 16 + 88. 0.01098 0.52349 78. BD*( 1) C 8- H 18 + 89. 0.01098 0.52349 79. BD*( 1) C 8- H 19 + 90. 0.01086 0.57777 67. BD*( 1) C 3- H 15 + 91. 0.01020 0.58181 89. BD*( 1) C 12- H 22 + 92. 0.01005 0.58151 87. BD*( 1) C 11- H 21 + 93. 0.00641 1.09871 102. RY ( 1) C 2 + 94. 0.00563 1.32317 122. RY ( 1) C 7 + 95. 0.00534 1.35367 106. RY ( 1) C 3 + 96. 0.00508 1.36758 103. RY ( 2) C 2 + 97. 0.00498 1.45395 114. RY ( 1) C 5 + 98. 0.00498 1.45732 150. RY ( 1) C 14 + 99. 0.00453 1.41017 134. RY ( 1) C 10 + 100. 0.00450 1.51718 151. RY ( 2) C 14 + 101. 0.00445 1.51664 115. RY ( 2) C 5 + 102. 0.00439 1.40801 110. RY ( 1) C 4 + 103. 0.00438 1.40736 138. RY ( 1) C 11 + 104. 0.00437 1.40833 142. RY ( 1) C 12 + 105. 0.00426 1.41052 146. RY ( 1) C 13 + 106. 0.00425 1.55251 118. RY ( 1) C 6 + 107. 0.00415 1.56936 130. RY ( 1) C 9 + 108. 0.00366 1.03434 123. RY ( 2) C 7 + 109. 0.00346 0.99735 135. RY ( 2) C 10 + 110. 0.00340 1.29727 119. RY ( 2) C 6 + 111. 0.00340 1.00177 111. RY ( 2) C 4 + 112. 0.00338 1.00643 147. RY ( 2) C 13 + 113. 0.00337 1.28887 131. RY ( 2) C 9 + 114. 0.00336 1.02773 107. RY ( 2) C 3 + 115. 0.00308 1.02065 143. RY ( 2) C 12 + 116. 0.00308 1.02065 139. RY ( 2) C 11 + 117. 0.00213 0.96263 126. RY ( 1) C 8 + 118. 0.00211 0.68473 93. RY ( 1)Br 1 + 119. 0.00179 0.94738 127. RY ( 2) C 8 + 120. 0.00120 0.62057 156. RY ( 1) H 17 + 121. 0.00118 0.61629 154. RY ( 1) H 15 + 122. 0.00101 1.00636 132. RY ( 3) C 9 + 123. 0.00097 1.00140 120. RY ( 3) C 6 + 124. 0.00096 0.74966 94. RY ( 2)Br 1 + 125. 0.00089 0.61300 157. RY ( 1) H 18 + 126. 0.00089 0.61300 158. RY ( 1) H 19 + 127. 0.00080 0.64100 155. RY ( 1) H 16 + 128. 0.00079 0.64500 162. RY ( 1) H 23 + 129. 0.00078 0.94982 104. RY ( 3) C 2 + 130. 0.00077 0.62036 159. RY ( 1) H 20 + 131. 0.00075 0.61591 160. RY ( 1) H 21 + 132. 0.00075 0.61635 161. RY ( 1) H 22 + 133. 0.00069 0.76708 116. RY ( 3) C 5 + 134. 0.00069 0.76825 152. RY ( 3) C 14 + 135. 0.00068 0.77992 133. RY ( 4) C 9 + 136. 0.00067 0.77737 121. RY ( 4) C 6 + 137. 0.00059 1.12938 95. RY ( 3)Br 1 + 138. 0.00056 0.73014 124. RY ( 3) C 7 + 139. 0.00044 0.73057 108. RY ( 3) C 3 + 140. 0.00044 0.74702 136. RY ( 3) C 10 + 141. 0.00036 1.20322 128. RY ( 3) C 8 + 142. 0.00036 0.74466 148. RY ( 3) C 13 + 143. 0.00035 0.71956 105. RY ( 4) C 2 + 144. 0.00034 0.93427 109. RY ( 4) C 3 + 145. 0.00031 0.74177 112. RY ( 3) C 4 + 146. 0.00028 0.93714 125. RY ( 4) C 7 + 147. 0.00027 0.74936 144. RY ( 3) C 12 + 148. 0.00026 0.74963 140. RY ( 3) C 11 + 149. 0.00025 0.94264 149. RY ( 4) C 13 + 150. 0.00024 0.81636 96. RY ( 4)Br 1 + 151. 0.00023 0.93753 113. RY ( 4) C 4 + 152. 0.00021 1.00661 117. RY ( 4) C 5 + 153. 0.00020 0.94201 141. RY ( 4) C 11 + 154. 0.00019 1.00876 153. RY ( 4) C 14 + 155. 0.00019 1.09839 129. RY ( 4) C 8 + 156. 0.00018 0.94425 137. RY ( 4) C 10 + 157. 0.00017 0.94220 145. RY ( 4) C 12 + 158. 0.00010 0.94123 97. RY ( 5)Br 1 + 159. 0.00004 0.65043 98. RY ( 6)Br 1 + 160. 0.00003 0.67743 99. RY ( 7)Br 1 + 161. 0.00002 0.77000 100. RY ( 8)Br 1 + 162. 0.00001 0.72059 101. RY ( 9)Br 1 + + NBO analysis completed in 0.48 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 693983 words (5.29 MB) + Maximum scratch memory used by G16NBO was 48898 words (0.37 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-796560.EUF" + Read unf file /home/rpaton/opt/midi/Gau-796560.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr34_wb97xd_popncreated by GaussianPrep + NAtoms= 23 NBasis= 162 NBsUse= 162 ICharg= 0 Multip= 1 NE= 122 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 162 LenBuf= 2048 NRI=1 N= 162 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 26244 LenBuf= 2048 NRI=1 N= 162 162 + Store file 10524 Len= 26244. + NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 2048 NRI=1 N= 23 + Recovered energy= -3059.76439164 dipole= 0.699874354305 -0.139304340582 0.000004504947 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C13H9Br1\RPATON\25-Sep-2024\0\\# pop= + (nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr34_wb97xd_popncreated + by GaussianPrep\\0,1\Br,0,3.831541,-0.11031,-0.000001\C,0,1.94964,0.14 + 4188,0.000005\C,0,1.435826,1.437592,-0.000001\C,0,0.058084,1.637113,0. + 000003\C,0,-0.785697,0.535134,0.000001\C,0,-0.254988,-0.762855,0.00000 + 2\C,0,1.112498,-0.969119,0.000004\C,0,-1.375197,-1.786266,-0.000003\C, + 0,-2.614683,-0.909601,0.000002\C,0,-3.948719,-1.27683,0.000001\C,0,-4. + 923995,-0.27896,-0.000002\C,0,-4.561147,1.067392,0.000002\C,0,-3.21883 + 6,1.438459,-0.000004\C,0,-2.24921,0.444674,-0.000002\H,0,2.113525,2.28 + 5526,-0.000003\H,0,-0.343268,2.647645,0.000001\H,0,1.534208,-1.970614, + 0.000002\H,0,-1.333401,-2.435065,-0.887005\H,0,-1.333403,-2.435068,0.8 + 86996\H,0,-4.237146,-2.326001,-0.000001\H,0,-5.975748,-0.55338,-0.0000 + 03\H,0,-5.332606,1.833126,0.000002\H,0,-2.937557,2.489153,-0.000002\\V + ersion=ES64L-G16RevC.01\State=1-A\HF=-3059.7643916\RMSD=6.664e-09\Dipo + le=-0.6998744,-0.1393044,-0.0000045\Quadrupole=0.4183282,6.1113497,-6. + 5296779,0.70464,-0.0000031,0.0000121\PG=C01 [X(C13H9Br1)]\\@ + The archive entry for this job was punched. + + + HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. + -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 + Job cpu time: 0 days 0 hours 4 minutes 1.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 10.3 seconds. + File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:33:31 2024. diff --git a/tests/arbr12/midi/fukui/arbr35_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr35_wb97xd_popn.log new file mode 100644 index 0000000..f370300 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr35_wb97xd_popn.log @@ -0,0 +1,3138 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr35_wb97xd_popn.com + Output=popn/arbr35_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-797856.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 797857. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr35_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr35_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 5.9094 -0.30755 0. + C 4.05286 0.08795 0. + C 3.63851 1.41715 0. + C 2.28042 1.72066 0. + C 1.35618 0.68495 0. + C 1.78628 -0.6495 0. + C 3.13431 -0.95876 0. + C 0.5926 -1.58668 0.00001 + C -0.57521 -0.61706 0. + C -1.93094 -0.88998 0. + C -2.82997 0.1766 0. + I -4.90362 -0.20778 0. + C -2.37171 1.49368 0. + C -1.00614 1.76275 0. + C -0.1088 0.70447 0. + H 4.37917 2.21063 0. + H 1.95652 2.75863 0. + H 3.47859 -1.98932 0. + H 0.58396 -2.23626 0.8871 + H 0.58396 -2.23627 -0.88709 + H -2.29064 -1.91567 0. + H -3.08216 2.31471 0. + H -0.65682 2.79252 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 5.909399 -0.307550 -0.000002 + 2 6 0 4.052858 0.087953 -0.000004 + 3 6 0 3.638512 1.417152 0.000001 + 4 6 0 2.280421 1.720656 0.000002 + 5 6 0 1.356175 0.684952 0.000002 + 6 6 0 1.786282 -0.649499 0.000003 + 7 6 0 3.134311 -0.958761 0.000000 + 8 6 0 0.592604 -1.586681 0.000005 + 9 6 0 -0.575212 -0.617062 0.000003 + 10 6 0 -1.930942 -0.889980 0.000002 + 11 6 0 -2.829974 0.176601 0.000000 + 12 53 0 -4.903621 -0.207775 -0.000002 + 13 6 0 -2.371709 1.493678 0.000001 + 14 6 0 -1.006136 1.762752 0.000002 + 15 6 0 -0.108798 0.704467 0.000003 + 16 1 0 4.379174 2.210631 0.000001 + 17 1 0 1.956516 2.758625 0.000003 + 18 1 0 3.478587 -1.989323 0.000000 + 19 1 0 0.583958 -2.236262 0.887102 + 20 1 0 0.583956 -2.236270 -0.887085 + 21 1 0 -2.290637 -1.915668 0.000002 + 22 1 0 -3.082159 2.314710 0.000000 + 23 1 0 -0.656816 2.792520 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.898201 0.000000 + 3 C 2.851583 1.392283 0.000000 + 4 C 4.157295 2.409824 1.391591 0.000000 + 5 C 4.660140 2.761975 2.396910 1.388133 0.000000 + 6 C 4.137272 2.383527 2.775212 2.421117 1.402053 + 7 C 2.850472 1.392601 2.428823 2.812188 2.421479 + 8 C 5.468499 3.844185 4.277916 3.713112 2.396530 + 9 C 6.491993 4.681461 4.679049 3.690470 2.329269 + 10 C 7.861945 6.063185 6.028406 4.954896 3.644935 + 11 C 8.752773 6.883403 6.586371 5.338562 4.216902 + 12 I 10.813480 8.961360 8.695310 7.438367 6.323133 + 13 C 8.474737 6.576559 6.010708 4.657664 3.814598 + 14 C 7.218779 5.329012 4.657488 3.286827 2.596568 + 15 C 6.102694 4.207074 3.814479 2.596345 1.465103 + 16 H 2.946663 2.147614 1.085444 2.155189 3.386181 + 17 H 5.002671 3.395164 2.151432 1.087333 2.158826 + 18 H 2.955877 2.155194 3.410227 3.898660 3.414144 + 19 H 5.732993 4.268747 4.844036 4.395695 3.149088 + 20 H 5.732994 4.268748 4.844040 4.395700 3.149092 + 21 H 8.356233 6.652400 6.801654 5.841012 4.479114 + 22 H 9.366128 7.474417 6.780341 5.395384 4.728099 + 23 H 7.261240 5.430995 4.510153 3.126700 2.914443 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.383049 0.000000 + 8 C 1.517622 2.618121 0.000000 + 9 C 2.361717 3.725227 1.517879 0.000000 + 10 C 3.724995 5.065720 2.617953 1.382927 0.000000 + 11 C 4.689591 6.071387 3.850091 2.390367 1.394939 + 12 I 6.704470 8.072938 5.666557 4.347717 3.049955 + 13 C 4.677830 6.027496 4.275016 2.771755 2.424067 + 14 C 3.690061 4.954789 3.711424 2.418514 2.809315 + 15 C 2.329067 3.644734 2.396106 1.401421 2.421254 + 16 H 3.860496 3.405103 5.362620 5.704541 7.030743 + 17 H 3.412373 3.899508 4.554332 4.219586 5.331477 + 18 H 2.158477 1.086547 2.913935 4.279765 5.520105 + 19 H 2.179528 2.987182 1.099532 2.180007 2.987331 + 20 H 2.179531 2.987183 1.099531 2.180007 2.987329 + 21 H 4.269011 5.508696 2.901950 2.151525 1.086930 + 22 H 5.699847 7.025675 5.359546 3.857469 3.405193 + 23 H 4.220927 5.333362 4.553949 3.410558 3.896691 + 11 12 13 14 15 + 11 C 0.000000 + 12 I 2.108971 0.000000 + 13 C 1.394525 3.050495 0.000000 + 14 C 2.417077 4.367306 1.391830 0.000000 + 15 C 2.771902 4.880831 2.396585 1.387510 0.000000 + 16 H 7.490600 9.592652 6.788847 5.403902 4.733965 + 17 H 5.438505 7.474022 4.509282 3.125551 2.912917 + 18 H 6.670020 8.569441 6.808617 5.847291 4.486183 + 19 H 4.273616 5.917367 4.841009 4.394025 3.148768 + 20 H 4.273615 5.917365 4.841011 4.394029 3.148772 + 21 H 2.160665 3.121632 3.410310 3.896244 3.409623 + 22 H 2.152930 3.111375 1.085741 2.148146 3.381384 + 23 H 3.400830 5.199723 2.151243 1.087404 2.158770 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.483862 0.000000 + 18 H 4.295424 4.985951 0.000000 + 19 H 5.913161 5.255450 3.037566 0.000000 + 20 H 5.913166 5.255456 3.037563 1.774187 0.000000 + 21 H 7.843005 6.315641 5.769694 3.025396 3.025392 + 22 H 7.462059 5.058192 7.846534 5.910898 5.910900 + 23 H 5.069496 2.613552 6.321992 5.255009 5.255013 + 21 22 23 + 21 H 0.000000 + 22 H 4.303790 0.000000 + 23 H 4.983614 2.471961 0.000000 + Stoichiometry C13H8BrI + Framework group C1[X(C13H8BrI)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 5.909399 -0.307550 -0.000002 + 2 6 0 4.052858 0.087953 -0.000004 + 3 6 0 3.638512 1.417152 0.000001 + 4 6 0 2.280421 1.720656 0.000002 + 5 6 0 1.356175 0.684952 0.000002 + 6 6 0 1.786282 -0.649499 0.000003 + 7 6 0 3.134311 -0.958761 0.000000 + 8 6 0 0.592604 -1.586681 0.000005 + 9 6 0 -0.575212 -0.617062 0.000003 + 10 6 0 -1.930942 -0.889980 0.000002 + 11 6 0 -2.829974 0.176601 0.000000 + 12 53 0 -4.903621 -0.207775 -0.000002 + 13 6 0 -2.371709 1.493678 0.000001 + 14 6 0 -1.006136 1.762752 0.000002 + 15 6 0 -0.108798 0.704467 0.000003 + 16 1 0 4.379174 2.210631 0.000001 + 17 1 0 1.956516 2.758625 0.000003 + 18 1 0 3.478587 -1.989323 0.000000 + 19 1 0 0.583958 -2.236262 0.887102 + 20 1 0 0.583956 -2.236270 -0.887085 + 21 1 0 -2.290637 -1.915668 0.000002 + 22 1 0 -3.082159 2.314710 0.000000 + 23 1 0 -0.656816 2.792520 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.9892233 0.0756827 0.0729422 + Standard basis: MIDIx (5D, 7F) + There are 201 symmetry adapted cartesian basis functions of A symmetry. + There are 196 symmetry adapted basis functions of A symmetry. + 196 basis functions, 375 primitive gaussians, 201 cartesian basis functions + 87 alpha electrons 87 beta electrons + nuclear repulsion energy 1623.7147976735 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1623.6989044154 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 196 RedAO= T EigKep= 1.02D-03 NBF= 196 + NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 1.15D-01 ExpMax= 1.44D+04 ExpMxC= 1.44D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -9949.43442884 A.U. after 16 cycles + NFock= 16 Conv=0.54D-08 -V/T= 1.9997 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-480.14950-175.90947-164.65021-164.64789 + Alpha occ. eigenvalues -- -164.64776 -62.58340 -56.17238 -56.16811 -56.16799 + Alpha occ. eigenvalues -- -35.93494 -31.09434 -31.08918 -31.08913 -23.03459 + Alpha occ. eigenvalues -- -23.03234 -23.03205 -23.02811 -23.02807 -10.29964 + Alpha occ. eigenvalues -- -10.29129 -10.26251 -10.26167 -10.26073 -10.26013 + Alpha occ. eigenvalues -- -10.25920 -10.25715 -10.25674 -10.25576 -10.25513 + Alpha occ. eigenvalues -- -10.25471 -10.25461 -8.89185 -6.67669 -6.66239 + Alpha occ. eigenvalues -- -6.66223 -6.49217 -4.79414 -4.77963 -4.77961 + Alpha occ. eigenvalues -- -2.77977 -2.77478 -2.77462 -2.76284 -2.76279 + Alpha occ. eigenvalues -- -2.15934 -2.15437 -2.15415 -2.14155 -2.14153 + Alpha occ. eigenvalues -- -1.02347 -0.98768 -0.94334 -0.90350 -0.88260 + Alpha occ. eigenvalues -- -0.87019 -0.82765 -0.81240 -0.76370 -0.73403 + Alpha occ. eigenvalues -- -0.70477 -0.68644 -0.67776 -0.62924 -0.59714 + Alpha occ. eigenvalues -- -0.57032 -0.55490 -0.55120 -0.54593 -0.54121 + Alpha occ. eigenvalues -- -0.51685 -0.51177 -0.49376 -0.48111 -0.47696 + Alpha occ. eigenvalues -- -0.45145 -0.43837 -0.43273 -0.42069 -0.41377 + Alpha occ. eigenvalues -- -0.37275 -0.36548 -0.34798 -0.33839 -0.33687 + Alpha occ. eigenvalues -- -0.33013 -0.28912 + Alpha virt. eigenvalues -- 0.01859 0.04305 0.04737 0.06574 0.08727 + Alpha virt. eigenvalues -- 0.09760 0.18287 0.19286 0.19471 0.19845 + Alpha virt. eigenvalues -- 0.22723 0.23355 0.24056 0.27248 0.27542 + Alpha virt. eigenvalues -- 0.27620 0.29784 0.32583 0.34455 0.35468 + Alpha virt. eigenvalues -- 0.36328 0.37715 0.38012 0.42627 0.43848 + Alpha virt. eigenvalues -- 0.44834 0.46132 0.46977 0.49130 0.49609 + Alpha virt. eigenvalues -- 0.50356 0.52896 0.53875 0.55524 0.56892 + Alpha virt. eigenvalues -- 0.58046 0.59878 0.61028 0.61225 0.63409 + Alpha virt. eigenvalues -- 0.64065 0.64197 0.64241 0.65098 0.65372 + Alpha virt. eigenvalues -- 0.65676 0.66677 0.67722 0.67848 0.69437 + Alpha virt. eigenvalues -- 0.71682 0.72780 0.75559 0.77106 0.78331 + Alpha virt. eigenvalues -- 0.78545 0.82425 0.84589 0.84795 0.86427 + Alpha virt. eigenvalues -- 0.90263 0.90982 0.91590 0.92464 0.92482 + Alpha virt. eigenvalues -- 0.93672 0.94284 0.94822 0.96788 0.97165 + Alpha virt. eigenvalues -- 0.97516 0.97550 0.98523 0.99410 1.00140 + Alpha virt. eigenvalues -- 1.01447 1.02630 1.02861 1.04178 1.04722 + Alpha virt. eigenvalues -- 1.05743 1.05842 1.07215 1.09689 1.10589 + Alpha virt. eigenvalues -- 1.11410 1.14241 1.15266 1.15688 1.17751 + Alpha virt. eigenvalues -- 1.19961 1.22041 1.24025 1.27202 1.31498 + Alpha virt. eigenvalues -- 1.38329 1.41679 1.45596 1.55701 1.57402 + Alpha virt. eigenvalues -- 1.59428 1.63039 1.66601 1.67613 1.79363 + Alpha virt. eigenvalues -- 1.82369 1.83816 1.96540 2.01493 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.928516 0.213449 -0.039284 0.001795 0.000389 0.002292 + 2 C 0.213449 5.041694 0.472992 -0.032287 -0.047119 -0.019477 + 3 C -0.039284 0.472992 4.960766 0.502535 -0.032300 -0.040213 + 4 C 0.001795 -0.032287 0.502535 4.851897 0.463920 -0.014214 + 5 C 0.000389 -0.047119 -0.032300 0.463920 4.987927 0.466127 + 6 C 0.002292 -0.019477 -0.040213 -0.014214 0.466127 5.078001 + 7 C -0.040792 0.483671 -0.038271 -0.024557 -0.021987 0.470461 + 8 C -0.000024 0.000118 0.000804 0.000022 -0.050051 0.322541 + 9 C 0.000001 -0.000106 -0.000104 0.000929 -0.045173 -0.082804 + 10 C -0.000000 -0.000000 0.000000 0.000017 0.001107 0.001576 + 11 C 0.000000 0.000000 0.000000 0.000000 0.000946 -0.000103 + 12 I -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.000002 + 13 C -0.000000 0.000000 -0.000001 0.000106 0.000432 -0.000117 + 14 C -0.000000 0.000001 0.000103 -0.001788 0.007152 0.000958 + 15 C 0.000001 0.000978 0.000364 0.007278 0.342385 -0.045010 + 16 H 0.000734 -0.021759 0.393560 -0.017607 0.002890 0.000118 + 17 H -0.000054 0.002742 -0.020433 0.395573 -0.019702 0.002634 + 18 H 0.000757 -0.018425 0.002263 0.000058 0.002460 -0.015012 + 19 H 0.000000 0.000045 -0.000005 -0.000015 0.000950 -0.025186 + 20 H 0.000000 0.000045 -0.000005 -0.000015 0.000950 -0.025186 + 21 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000112 0.000101 + 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000027 0.000001 + 23 H -0.000000 -0.000000 -0.000015 0.001472 -0.006428 0.000102 + 7 8 9 10 11 12 + 1 Br -0.040792 -0.000024 0.000001 -0.000000 0.000000 -0.000000 + 2 C 0.483671 0.000118 -0.000106 -0.000000 0.000000 0.000000 + 3 C -0.038271 0.000804 -0.000104 0.000000 0.000000 -0.000000 + 4 C -0.024557 0.000022 0.000929 0.000017 0.000000 -0.000000 + 5 C -0.021987 -0.050051 -0.045173 0.001107 0.000946 0.000003 + 6 C 0.470461 0.322541 -0.082804 0.001576 -0.000103 0.000002 + 7 C 4.890656 0.006190 0.001577 0.000022 -0.000000 -0.000000 + 8 C 0.006190 5.015204 0.323019 0.006054 0.000110 -0.000043 + 9 C 0.001577 0.323019 5.071311 0.479811 -0.023358 0.003271 + 10 C 0.000022 0.006054 0.479811 4.885829 0.481426 -0.047121 + 11 C -0.000000 0.000110 -0.023358 0.481426 5.216940 0.260738 + 12 I -0.000000 -0.000043 0.003271 -0.047121 0.260738 52.686737 + 13 C 0.000000 0.000863 -0.040827 -0.037613 0.470536 -0.045625 + 14 C 0.000018 -0.000051 -0.015018 -0.025436 -0.035447 0.002687 + 15 C 0.001102 -0.050437 0.465630 -0.020622 -0.046708 0.000430 + 16 H 0.002484 0.000004 0.000000 -0.000000 -0.000000 -0.000000 + 17 H -0.000077 -0.000078 0.000106 0.000001 0.000000 -0.000000 + 18 H 0.387975 -0.004627 0.000101 0.000001 -0.000000 -0.000000 + 19 H -0.003677 0.385868 -0.025208 -0.003688 0.000046 -0.000001 + 20 H -0.003677 0.385868 -0.025208 -0.003688 0.000046 -0.000001 + 21 H 0.000001 -0.004676 -0.017089 0.392739 -0.020013 0.000104 + 22 H -0.000000 0.000003 0.000178 0.002389 -0.023298 0.000215 + 23 H 0.000001 -0.000078 0.002645 -0.000052 0.002791 -0.000096 + 13 14 15 16 17 18 + 1 Br -0.000000 -0.000000 0.000001 0.000734 -0.000054 0.000757 + 2 C 0.000000 0.000001 0.000978 -0.021759 0.002742 -0.018425 + 3 C -0.000001 0.000103 0.000364 0.393560 -0.020433 0.002263 + 4 C 0.000106 -0.001788 0.007278 -0.017607 0.395573 0.000058 + 5 C 0.000432 0.007152 0.342385 0.002890 -0.019702 0.002460 + 6 C -0.000117 0.000958 -0.045010 0.000118 0.002634 -0.015012 + 7 C 0.000000 0.000018 0.001102 0.002484 -0.000077 0.387975 + 8 C 0.000863 -0.000051 -0.050437 0.000004 -0.000078 -0.004627 + 9 C -0.040827 -0.015018 0.465630 0.000000 0.000106 0.000101 + 10 C -0.037613 -0.025436 -0.020622 -0.000000 0.000001 0.000001 + 11 C 0.470536 -0.035447 -0.046708 -0.000000 0.000000 -0.000000 + 12 I -0.045625 0.002687 0.000430 -0.000000 -0.000000 -0.000000 + 13 C 4.958595 0.509900 -0.031777 0.000000 -0.000016 -0.000000 + 14 C 0.509900 4.847216 0.463597 -0.000000 0.001477 -0.000000 + 15 C -0.031777 0.463597 4.986022 -0.000025 -0.006442 -0.000109 + 16 H 0.000000 -0.000000 -0.000025 0.431228 -0.003854 -0.000058 + 17 H -0.000016 0.001477 -0.006442 -0.003854 0.445349 0.000006 + 18 H -0.000000 -0.000000 -0.000109 -0.000058 0.000006 0.434149 + 19 H -0.000005 -0.000014 0.000972 -0.000000 0.000002 0.000726 + 20 H -0.000005 -0.000014 0.000973 -0.000000 0.000002 0.000726 + 21 H 0.002169 0.000106 0.002524 0.000000 0.000000 0.000000 + 22 H 0.398112 -0.019732 0.003016 0.000000 0.000001 0.000000 + 23 H -0.020820 0.395826 -0.019800 0.000001 0.002260 0.000000 + 19 20 21 22 23 + 1 Br 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 2 C 0.000045 0.000045 -0.000000 -0.000000 -0.000000 + 3 C -0.000005 -0.000005 -0.000000 0.000000 -0.000015 + 4 C -0.000015 -0.000015 -0.000000 -0.000000 0.001472 + 5 C 0.000950 0.000950 -0.000112 -0.000027 -0.006428 + 6 C -0.025186 -0.025186 0.000101 0.000001 0.000102 + 7 C -0.003677 -0.003677 0.000001 -0.000000 0.000001 + 8 C 0.385868 0.385868 -0.004676 0.000003 -0.000078 + 9 C -0.025208 -0.025208 -0.017089 0.000178 0.002645 + 10 C -0.003688 -0.003688 0.392739 0.002389 -0.000052 + 11 C 0.000046 0.000046 -0.020013 -0.023298 0.002791 + 12 I -0.000001 -0.000001 0.000104 0.000215 -0.000096 + 13 C -0.000005 -0.000005 0.002169 0.398112 -0.020820 + 14 C -0.000014 -0.000014 0.000106 -0.019732 0.395826 + 15 C 0.000972 0.000973 0.002524 0.003016 -0.019800 + 16 H -0.000000 -0.000000 0.000000 0.000000 0.000001 + 17 H 0.000002 0.000002 0.000000 0.000001 0.002260 + 18 H 0.000726 0.000726 0.000000 0.000000 0.000000 + 19 H 0.457954 -0.022953 0.000763 -0.000000 0.000002 + 20 H -0.022953 0.457954 0.000763 -0.000000 0.000002 + 21 H 0.000763 0.000763 0.436333 -0.000053 0.000006 + 22 H -0.000000 -0.000000 -0.000053 0.433249 -0.003793 + 23 H 0.000002 0.000002 0.000006 -0.003793 0.446244 + Mulliken charges: + 1 + 1 Br -0.067780 + 2 C -0.076562 + 3 C -0.162757 + 4 C -0.135119 + 5 C -0.054741 + 6 C -0.077592 + 7 C -0.111120 + 8 C -0.336603 + 9 C -0.073683 + 10 C -0.112751 + 11 C -0.284652 + 12 I 0.138700 + 13 C -0.163907 + 14 C -0.131540 + 15 C -0.054342 + 16 H 0.212285 + 17 H 0.200503 + 18 H 0.209009 + 19 H 0.233422 + 20 H 0.233422 + 21 H 0.206335 + 22 H 0.209742 + 23 H 0.199731 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.067780 + 2 C -0.076562 + 3 C 0.049528 + 4 C 0.065384 + 5 C -0.054741 + 6 C -0.077592 + 7 C 0.097889 + 8 C 0.130242 + 9 C -0.073683 + 10 C 0.093584 + 11 C -0.284652 + 12 I 0.138700 + 13 C 0.045835 + 14 C 0.068191 + 15 C -0.054342 + Electronic spatial extent (au): = 11372.6373 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0077 Y= 0.0169 Z= 0.0000 Tot= 0.0186 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -129.5395 YY= -108.2488 ZZ= -126.3638 + XY= 0.5317 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.1555 YY= 13.1353 ZZ= -4.9798 + XY= 0.5317 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -69.1850 YYY= -9.9571 ZZZ= -0.0001 XYY= -3.3784 + XXY= -3.2082 XXZ= 0.0000 XZZ= -14.1074 YZZ= -11.9768 + YYZ= -0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10170.4091 YYYY= -736.1425 ZZZZ= -146.6840 XXXY= 21.7612 + XXXZ= 0.0007 YYYX= -9.3018 YYYZ= 0.0000 ZZZX= -0.0001 + ZZZY= -0.0001 XXYY= -1799.4204 XXZZ= -1822.1232 YYZZ= -169.1941 + XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -7.2523 + N-N= 1.623698904415D+03 E-N=-2.689748446210D+04 KE= 9.952301739596D+03 + There are a total of 552474 grid points. + ElSum from density= 173.9999861174 + ElSum from atomic densities= 174.0001198577 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.523350 17.523350 0.033196 -0.005151 0.000000 + 2 C 0.000000 2.995603 2.995603 0.048933 -0.010784 -0.000000 + 3 C 0.000000 3.022223 3.022223 0.008372 0.037310 0.000000 + 4 C 0.000000 3.016823 3.016823 -0.012094 0.047108 0.000000 + 5 C 0.000000 3.006065 3.006065 -0.035334 0.023349 -0.000000 + 6 C 0.000000 2.999533 2.999533 -0.034000 -0.051909 0.000000 + 7 C 0.000000 3.023209 3.023209 -0.002024 -0.042004 0.000000 + 8 C 0.000000 3.017005 3.017005 -0.000039 -0.004811 -0.000000 + 9 C 0.000000 2.999993 2.999993 0.033433 -0.052560 0.000000 + 10 C 0.000000 3.023824 3.023824 0.010173 -0.042388 0.000000 + 11 C 0.000000 3.012354 3.012354 -0.031361 -0.006338 -0.000000 + 12 I 0.000000 26.502836 26.502836 0.036011 0.009482 0.000000 + 13 C 0.000000 3.022810 3.022810 0.001176 0.041326 0.000000 + 14 C 0.000000 3.017298 3.017298 0.014057 0.046776 -0.000000 + 15 C 0.000000 3.005243 3.005243 0.036297 0.022519 0.000000 + 16 H 0.000000 0.476238 0.476238 0.097563 0.132793 0.000000 + 17 H 0.000000 0.475856 0.475856 -0.040269 0.155562 0.000000 + 18 H 0.000000 0.475985 0.475985 0.036466 -0.158803 0.000000 + 19 H 0.000000 0.475727 0.475727 -0.001361 -0.099834 0.121355 + 20 H 0.000000 0.475727 0.475727 -0.001361 -0.099836 -0.121354 + 21 H 0.000000 0.478028 0.478028 -0.031348 -0.155471 0.000000 + 22 H 0.000000 0.478267 0.478267 -0.084429 0.136606 -0.000000 + 23 H 0.000000 0.475993 0.475993 0.044019 0.154360 -0.000000 + Tot 0.000000 86.999993 86.999993 0.126077 0.077304 0.000001 + + Dip from Atomic Chgs -0.123067 -0.070657 0.000001 + Total Dipole 0.003011 0.006647 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.046701 0.000000 0.033196 -0.005151 0.000000 -0.031875 + 2 C 0.008793 0.000000 0.048933 -0.010784 -0.000000 -0.012357 + 3 C -0.044446 0.000000 0.008372 0.037310 0.000000 -0.097721 + 4 C -0.033647 0.000000 -0.012094 0.047108 0.000000 -0.085602 + 5 C -0.012131 0.000000 -0.035334 0.023349 -0.000000 -0.016983 + 6 C 0.000935 0.000000 -0.034000 -0.051909 0.000000 -0.009212 + 7 C -0.046418 0.000000 -0.002024 -0.042004 0.000000 -0.097014 + 8 C -0.034010 0.000000 -0.000039 -0.004811 -0.000000 -0.128426 + 9 C 0.000014 0.000000 0.033433 -0.052560 0.000000 -0.010218 + 10 C -0.047649 0.000000 0.010173 -0.042388 0.000000 -0.099077 + 11 C -0.024707 0.000000 -0.031361 -0.006338 -0.000000 -0.054384 + 12 I -0.005673 0.000000 0.036011 0.009482 0.000000 0.020016 + 13 C -0.045619 0.000000 0.001176 0.041326 0.000000 -0.099739 + 14 C -0.034596 0.000000 0.014057 0.046776 -0.000000 -0.086636 + 15 C -0.010487 0.000000 0.036297 0.022519 0.000000 -0.015354 + 16 H 0.047524 0.000000 0.097563 0.132793 0.000000 0.104140 + 17 H 0.048288 0.000000 -0.040269 0.155562 0.000000 0.104475 + 18 H 0.048030 0.000000 0.036466 -0.158803 0.000000 0.104927 + 19 H 0.048545 0.000000 -0.001361 -0.099834 0.121355 0.103190 + 20 H 0.048545 0.000000 -0.001361 -0.099836 -0.121354 0.103190 + 21 H 0.043944 0.000000 -0.031348 -0.155471 0.000000 0.100625 + 22 H 0.043465 0.000000 -0.084429 0.136606 -0.000000 0.099858 + 23 H 0.048014 0.000000 0.044019 0.154360 -0.000000 0.104190 + Tot 0.000014 0.000000 0.126077 0.077304 0.000001 0.000014 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.046701 -0.031875 + 2 C 0.008793 -0.012357 + 3 C 0.003078 0.006418 + 4 C 0.014641 0.018874 + 5 C -0.012131 -0.016983 + 6 C 0.000935 -0.009212 + 7 C 0.001612 0.007914 + 8 C 0.063081 0.077954 + 9 C 0.000014 -0.010218 + 10 C -0.003705 0.001548 + 11 C -0.024707 -0.054384 + 12 I -0.005673 0.020016 + 13 C -0.002154 0.000119 + 14 C 0.013418 0.017554 + 15 C -0.010487 -0.015354 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.661109149554E-02 + EQQ+QD+DD= 0.661109149554E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-797857.EIn" + output file "/home/rpaton/opt/midi/Gau-797857.EOu" + message file "/home/rpaton/opt/midi/Gau-797857.EMs" + fchk file "/home/rpaton/opt/midi/Gau-797857.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-797857.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-797857.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 106 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 106 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 106 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 200 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 200 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 200 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 318 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 50 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 50 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 23 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 19306 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 19306 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 19306 length 19306 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 19306 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 38416 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 57918 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 196 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 38416 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 19306 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 19306 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 19306 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 19306 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-797857 + + Job title: arbr35_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.51773 + 2 Br 1 s Cor( 1s) 2.00000 -451.31358 + 3 Br 1 s Cor( 2s) 1.99999 -79.79271 + 4 Br 1 s Val( 4s) 1.87007 -0.77063 + 5 Br 1 s Ryd( 5s) 0.00289 0.84881 + 6 Br 1 px Cor( 3p) 2.00000 -7.17141 + 7 Br 1 px Cor( 2p) 1.99999 -55.67633 + 8 Br 1 px Val( 4p) 1.15225 -0.23865 + 9 Br 1 px Ryd( 5p) 0.00346 0.73474 + 10 Br 1 py Cor( 3p) 2.00000 -7.15790 + 11 Br 1 py Cor( 2p) 1.99999 -55.67298 + 12 Br 1 py Val( 4p) 1.94303 -0.35788 + 13 Br 1 py Ryd( 5p) 0.00142 0.76377 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15743 + 15 Br 1 pz Cor( 2p) 2.00000 -55.67282 + 16 Br 1 pz Val( 4p) 1.94320 -0.35842 + 17 Br 1 pz Ryd( 5p) 0.00076 0.72842 + 18 Br 1 dxy Cor( 3d) 1.99965 -2.77420 + 19 Br 1 dxy Ryd( 4d) 0.00141 0.93118 + 20 Br 1 dxz Cor( 3d) 1.99988 -2.77387 + 21 Br 1 dxz Ryd( 4d) 0.00215 0.71544 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.76329 + 23 Br 1 dyz Ryd( 4d) 0.00014 0.64880 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 -2.77437 + 25 Br 1 dx2y2 Ryd( 4d) 0.00431 0.98764 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.76676 + 27 Br 1 dz2 Ryd( 4d) 0.00161 0.76198 + + 28 C 2 s Cor( 1s) 1.99989 -10.29786 + 29 C 2 s Val( 2s) 0.93541 -0.14660 + 30 C 2 s Ryd( 3s) 0.00052 0.71762 + 31 C 2 px Val( 2p) 0.99981 -0.12557 + 32 C 2 px Ryd( 3p) 0.00669 1.34696 + 33 C 2 py Val( 2p) 1.10865 -0.06711 + 34 C 2 py Ryd( 3p) 0.00761 1.11234 + 35 C 2 pz Val( 2p) 1.06859 -0.16032 + 36 C 2 pz Ryd( 3p) 0.00077 0.94505 + + 37 C 3 s Cor( 1s) 1.99986 -10.25156 + 38 C 3 s Val( 2s) 0.94637 -0.08745 + 39 C 3 s Ryd( 3s) 0.00093 0.73369 + 40 C 3 px Val( 2p) 1.14221 -0.05202 + 41 C 3 px Ryd( 3p) 0.00631 1.17063 + 42 C 3 py Val( 2p) 1.14729 -0.06379 + 43 C 3 py Ryd( 3p) 0.00517 1.20392 + 44 C 3 pz Val( 2p) 1.00575 -0.12780 + 45 C 3 pz Ryd( 3p) 0.00042 0.92846 + + 46 C 4 s Cor( 1s) 1.99983 -10.25240 + 47 C 4 s Val( 2s) 0.93567 -0.07118 + 48 C 4 s Ryd( 3s) 0.00070 0.73467 + 49 C 4 px Val( 2p) 1.07684 -0.02582 + 50 C 4 px Ryd( 3p) 0.00498 1.05544 + 51 C 4 py Val( 2p) 1.19827 -0.06936 + 52 C 4 py Ryd( 3p) 0.00523 1.35495 + 53 C 4 pz Val( 2p) 0.99503 -0.12423 + 54 C 4 pz Ryd( 3p) 0.00033 0.93070 + + 55 C 5 s Cor( 1s) 1.99987 -10.25619 + 56 C 5 s Val( 2s) 0.83776 -0.01486 + 57 C 5 s Ryd( 3s) 0.00090 0.75343 + 58 C 5 px Val( 2p) 1.08393 -0.03385 + 59 C 5 px Ryd( 3p) 0.00478 1.50868 + 60 C 5 py Val( 2p) 1.10454 -0.03988 + 61 C 5 py Ryd( 3p) 0.00554 1.45579 + 62 C 5 pz Val( 2p) 1.01015 -0.12050 + 63 C 5 pz Ryd( 3p) 0.00023 1.00020 + + 64 C 6 s Cor( 1s) 1.99991 -10.25964 + 65 C 6 s Val( 2s) 0.84747 -0.03952 + 66 C 6 s Ryd( 3s) 0.00100 0.75035 + 67 C 6 px Val( 2p) 1.09298 -0.03720 + 68 C 6 px Ryd( 3p) 0.00495 1.51268 + 69 C 6 py Val( 2p) 1.06489 -0.04112 + 70 C 6 py Ryd( 3p) 0.00412 1.34546 + 71 C 6 pz Val( 2p) 0.98488 -0.12097 + 72 C 6 pz Ryd( 3p) 0.00099 0.99524 + + 73 C 7 s Cor( 1s) 1.99984 -10.25337 + 74 C 7 s Val( 2s) 0.93380 -0.07155 + 75 C 7 s Ryd( 3s) 0.00116 0.72544 + 76 C 7 px Val( 2p) 1.08236 -0.03159 + 77 C 7 px Ryd( 3p) 0.00620 1.01795 + 78 C 7 py Val( 2p) 1.20798 -0.08437 + 79 C 7 py Ryd( 3p) 0.00584 1.34092 + 80 C 7 pz Val( 2p) 1.00550 -0.12803 + 81 C 7 pz Ryd( 3p) 0.00035 0.93067 + + 82 C 8 s Cor( 1s) 1.99975 -10.25709 + 83 C 8 s Val( 2s) 1.02827 -0.16720 + 84 C 8 s Ryd( 3s) 0.00053 1.19943 + 85 C 8 px Val( 2p) 1.03101 -0.08254 + 86 C 8 px Ryd( 3p) 0.00247 0.94640 + 87 C 8 py Val( 2p) 1.17615 -0.10727 + 88 C 8 py Ryd( 3p) 0.00215 0.95249 + 89 C 8 pz Val( 2p) 1.27520 -0.13661 + 90 C 8 pz Ryd( 3p) 0.00061 1.08930 + + 91 C 9 s Cor( 1s) 1.99991 -10.25870 + 92 C 9 s Val( 2s) 0.84731 -0.03896 + 93 C 9 s Ryd( 3s) 0.00101 0.74943 + 94 C 9 px Val( 2p) 1.09432 -0.03675 + 95 C 9 px Ryd( 3p) 0.00498 1.50653 + 96 C 9 py Val( 2p) 1.06356 -0.04081 + 97 C 9 py Ryd( 3p) 0.00416 1.35110 + 98 C 9 pz Val( 2p) 0.98689 -0.12070 + 99 C 9 pz Ryd( 3p) 0.00099 0.99584 + + 100 C 10 s Cor( 1s) 1.99984 -10.25389 + 101 C 10 s Val( 2s) 0.93337 -0.07256 + 102 C 10 s Ryd( 3s) 0.00120 0.72482 + 103 C 10 px Val( 2p) 1.08538 -0.03250 + 104 C 10 px Ryd( 3p) 0.00619 1.00488 + 105 C 10 py Val( 2p) 1.20616 -0.08410 + 106 C 10 py Ryd( 3p) 0.00623 1.33231 + 107 C 10 pz Val( 2p) 1.00025 -0.12732 + 108 C 10 pz Ryd( 3p) 0.00035 0.92983 + + 109 C 11 s Cor( 1s) 1.99987 -10.28968 + 110 C 11 s Val( 2s) 0.96425 -0.15623 + 111 C 11 s Ryd( 3s) 0.00110 0.75097 + 112 C 11 px Val( 2p) 1.07779 -0.14584 + 113 C 11 px Ryd( 3p) 0.00867 1.26763 + 114 C 11 py Val( 2p) 1.10550 -0.06571 + 115 C 11 py Ryd( 3p) 0.00783 1.06158 + 116 C 11 pz Val( 2p) 1.07091 -0.15918 + 117 C 11 pz Ryd( 3p) 0.00066 0.93892 + + 118 I 12 s Cor( 2s) 2.00000 -348.06056 + 119 I 12 s Cor( 1s) 2.00000 -817.40335 + 120 I 12 s Cor( 4s) 2.00000 -80.65633 + 121 I 12 s Cor( 3s) 1.99999 -131.48085 + 122 I 12 s Val( 5s) 1.88249 -0.66882 + 123 I 12 s Ryd( 6s) 0.00409 0.50085 + 124 I 12 px Cor( 4p) 2.00000 -8.53531 + 125 I 12 px Cor( 2p) 2.00000 -102.02887 + 126 I 12 px Cor( 3p) 1.99999 -89.97321 + 127 I 12 px Val( 5p) 1.01442 -0.20140 + 128 I 12 px Ryd( 6p) 0.00481 0.56398 + 129 I 12 py Cor( 4p) 2.00000 -8.52161 + 130 I 12 py Cor( 2p) 2.00000 -102.02478 + 131 I 12 py Cor( 3p) 2.00000 -89.97076 + 132 I 12 py Val( 5p) 1.95187 -0.33151 + 133 I 12 py Ryd( 6p) 0.00131 0.54606 + 134 I 12 pz Cor( 4p) 2.00000 -8.52109 + 135 I 12 pz Cor( 2p) 2.00000 -102.02467 + 136 I 12 pz Cor( 3p) 2.00000 -89.97069 + 137 I 12 pz Val( 5p) 1.95685 -0.33186 + 138 I 12 pz Ryd( 6p) 0.00071 0.50121 + 139 I 12 dxy Cor( 3d) 2.00000 -16.86926 + 140 I 12 dxy Cor( 4d) 1.99983 -8.31668 + 141 I 12 dxy Ryd( 5d) 0.00064 0.88944 + 142 I 12 dxz Cor( 3d) 2.00000 -16.86913 + 143 I 12 dxz Cor( 4d) 1.99994 -8.31620 + 144 I 12 dxz Ryd( 5d) 0.00167 0.71813 + 145 I 12 dyz Cor( 3d) 2.00000 -16.86415 + 146 I 12 dyz Cor( 4d) 2.00000 -8.30598 + 147 I 12 dyz Ryd( 5d) 0.00009 0.65584 + 148 I 12 dx2y2 Cor( 3d) 1.99999 -16.86927 + 149 I 12 dx2y2 Cor( 4d) 1.99970 -8.31679 + 150 I 12 dx2y2 Ryd( 5d) 0.00234 1.01289 + 151 I 12 dz2 Cor( 3d) 2.00000 -16.86575 + 152 I 12 dz2 Cor( 4d) 1.99989 -8.30937 + 153 I 12 dz2 Ryd( 5d) 0.00080 0.78319 + + 154 C 13 s Cor( 1s) 1.99987 -10.25209 + 155 C 13 s Val( 2s) 0.94601 -0.08862 + 156 C 13 s Ryd( 3s) 0.00096 0.73335 + 157 C 13 px Val( 2p) 1.13642 -0.05058 + 158 C 13 px Ryd( 3p) 0.00645 1.13161 + 159 C 13 py Val( 2p) 1.15426 -0.06591 + 160 C 13 py Ryd( 3p) 0.00541 1.22052 + 161 C 13 pz Val( 2p) 1.00034 -0.12707 + 162 C 13 pz Ryd( 3p) 0.00042 0.92762 + + 163 C 14 s Cor( 1s) 1.99983 -10.25148 + 164 C 14 s Val( 2s) 0.93561 -0.07067 + 165 C 14 s Ryd( 3s) 0.00071 0.73386 + 166 C 14 px Val( 2p) 1.07966 -0.02678 + 167 C 14 px Ryd( 3p) 0.00499 1.06169 + 168 C 14 py Val( 2p) 1.19551 -0.06768 + 169 C 14 py Ryd( 3p) 0.00527 1.34878 + 170 C 14 pz Val( 2p) 0.99710 -0.12396 + 171 C 14 pz Ryd( 3p) 0.00033 0.93119 + + 172 C 15 s Cor( 1s) 1.99987 -10.25645 + 173 C 15 s Val( 2s) 0.83789 -0.01445 + 174 C 15 s Ryd( 3s) 0.00092 0.75250 + 175 C 15 px Val( 2p) 1.08287 -0.03360 + 176 C 15 px Ryd( 3p) 0.00483 1.50507 + 177 C 15 py Val( 2p) 1.10629 -0.03959 + 178 C 15 py Ryd( 3p) 0.00556 1.45740 + 179 C 15 pz Val( 2p) 1.00465 -0.11975 + 180 C 15 pz Ryd( 3p) 0.00022 0.99987 + + 181 H 16 s Val( 1s) 0.73189 0.14130 + 182 H 16 s Ryd( 2s) 0.00117 0.61321 + + 183 H 17 s Val( 1s) 0.74337 0.13094 + 184 H 17 s Ryd( 2s) 0.00079 0.63599 + + 185 H 18 s Val( 1s) 0.73279 0.13495 + 186 H 18 s Ryd( 2s) 0.00119 0.61735 + + 187 H 19 s Val( 1s) 0.71211 0.11717 + 188 H 19 s Ryd( 2s) 0.00087 0.60760 + + 189 H 20 s Val( 1s) 0.71211 0.11717 + 190 H 20 s Ryd( 2s) 0.00087 0.60760 + + 191 H 21 s Val( 1s) 0.73608 0.13283 + 192 H 21 s Ryd( 2s) 0.00107 0.61934 + + 193 H 22 s Val( 1s) 0.73518 0.13929 + 194 H 22 s Ryd( 2s) 0.00105 0.61496 + + 195 H 23 s Val( 1s) 0.74377 0.13089 + 196 H 23 s Ryd( 2s) 0.00079 0.63641 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.07456 27.99875 6.90855 0.01814 34.92544 + C 2 -0.12793 1.99989 4.11246 0.01558 6.12793 + C 3 -0.25430 1.99986 4.24161 0.01283 6.25430 + C 4 -0.21687 1.99983 4.20581 0.01123 6.21687 + C 5 -0.04768 1.99987 4.03637 0.01144 6.04768 + C 6 -0.00118 1.99991 3.99022 0.01105 6.00118 + C 7 -0.24304 1.99984 4.22964 0.01356 6.24304 + C 8 -0.51615 1.99975 4.51064 0.00576 6.51615 + C 9 -0.00313 1.99991 3.99208 0.01114 6.00313 + C 10 -0.23896 1.99984 4.22516 0.01396 6.23896 + C 11 -0.23657 1.99987 4.21845 0.01825 6.23657 + I 12 0.17860 45.99931 6.80563 0.01645 52.82140 + C 13 -0.25014 1.99987 4.23703 0.01324 6.25014 + C 14 -0.21902 1.99983 4.20788 0.01131 6.21902 + C 15 -0.04310 1.99987 4.03169 0.01154 6.04310 + H 16 0.26694 0.00000 0.73189 0.00117 0.73306 + H 17 0.25584 0.00000 0.74337 0.00079 0.74416 + H 18 0.26602 0.00000 0.73279 0.00119 0.73398 + H 19 0.28702 0.00000 0.71211 0.00087 0.71298 + H 20 0.28702 0.00000 0.71211 0.00087 0.71298 + H 21 0.26285 0.00000 0.73608 0.00107 0.73715 + H 22 0.26377 0.00000 0.73518 0.00105 0.73623 + H 23 0.25545 0.00000 0.74377 0.00079 0.74455 + ==================================================================== + * Total * 0.00000 99.99621 73.80052 0.20327 174.00000 + + Natural Population + --------------------------------------------------------- + Core 99.99621 ( 99.9962% of 100) + Valence 73.80052 ( 99.7304% of 74) + Natural Minimal Basis 173.79673 ( 99.8832% of 174) + Natural Rydberg Basis 0.20327 ( 0.1168% of 174) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.94)2p( 3.18)3p( 0.02) + C 3 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.27)3p( 0.01) + C 5 [core]2s( 0.84)2p( 3.20)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.14)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 1.03)2p( 3.48)3p( 0.01) + C 9 [core]2s( 0.85)2p( 3.14)3p( 0.01) + C 10 [core]2s( 0.93)2p( 3.29)3p( 0.01) + C 11 [core]2s( 0.96)2p( 3.25)3p( 0.02) + I 12 [core]5s( 1.88)5p( 4.92)5d( 0.01)6p( 0.01) + C 13 [core]2s( 0.95)2p( 3.29)3p( 0.01) + C 14 [core]2s( 0.94)2p( 3.27)3p( 0.01) + C 15 [core]2s( 0.84)2p( 3.19)3p( 0.01) + H 16 1s( 0.73) + H 17 1s( 0.74) + H 18 1s( 0.73) + H 19 1s( 0.71) + H 20 1s( 0.71) + H 21 1s( 0.74) + H 22 1s( 0.74) + H 23 1s( 0.74) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0357 0.0356 0.0117 0.0116 0.0112 0.0355 0.0012 0.0014 + 2. C 1.0357 0.0000 1.4005 0.0137 0.0928 0.0141 1.3972 0.0068 0.0087 + 3. C 0.0356 1.4005 0.0000 1.4357 0.0117 0.1014 0.0146 0.0011 0.0002 + 4. C 0.0117 0.0137 1.4357 0.0000 1.3754 0.0139 0.1047 0.0055 0.0187 + 5. C 0.0116 0.0928 0.0117 1.3754 0.0000 1.3319 0.0130 0.0108 0.0111 + 6. C 0.0112 0.0141 0.1014 0.0139 1.3319 0.0000 1.4214 1.0065 0.0183 + 7. C 0.0355 1.3972 0.0146 0.1047 0.0130 1.4214 0.0000 0.0120 0.0043 + 8. C 0.0012 0.0068 0.0011 0.0055 0.0108 1.0065 0.0120 0.0000 1.0062 + 9. C 0.0014 0.0087 0.0002 0.0187 0.0111 0.0183 0.0043 1.0062 0.0000 + 10. C 0.0001 0.0004 0.0002 0.0002 0.0058 0.0044 0.0001 0.0119 1.4218 + 11. C 0.0010 0.0064 0.0002 0.0088 0.0003 0.0089 0.0004 0.0068 0.0138 + 12. I 0.0001 0.0009 0.0000 0.0012 0.0005 0.0013 0.0001 0.0014 0.0122 + 13. C 0.0000 0.0002 0.0001 0.0003 0.0074 0.0002 0.0002 0.0011 0.1015 + 14. C 0.0014 0.0086 0.0003 0.0137 0.0123 0.0187 0.0002 0.0056 0.0139 + 15. C 0.0004 0.0003 0.0074 0.0122 1.0558 0.0111 0.0058 0.0108 1.3317 + 16. H 0.0048 0.0041 0.9019 0.0047 0.0058 0.0002 0.0057 0.0002 0.0001 + 17. H 0.0009 0.0058 0.0044 0.9073 0.0042 0.0069 0.0001 0.0004 0.0001 + 18. H 0.0048 0.0043 0.0058 0.0002 0.0070 0.0052 0.8999 0.0026 0.0000 + 19. H 0.0000 0.0001 0.0028 0.0002 0.0076 0.0027 0.0049 0.8807 0.0027 + 20. H 0.0000 0.0001 0.0028 0.0002 0.0076 0.0027 0.0049 0.8807 0.0027 + 21. H 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0026 0.0049 + 22. H 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0002 0.0002 + 23. H 0.0000 0.0000 0.0001 0.0001 0.0021 0.0001 0.0000 0.0004 0.0069 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0010 0.0001 0.0000 0.0014 0.0004 0.0048 0.0009 0.0048 + 2. C 0.0004 0.0064 0.0009 0.0002 0.0086 0.0003 0.0041 0.0058 0.0043 + 3. C 0.0002 0.0002 0.0000 0.0001 0.0003 0.0074 0.9019 0.0044 0.0058 + 4. C 0.0002 0.0088 0.0012 0.0003 0.0137 0.0122 0.0047 0.9073 0.0002 + 5. C 0.0058 0.0003 0.0005 0.0074 0.0123 1.0558 0.0058 0.0042 0.0070 + 6. C 0.0044 0.0089 0.0013 0.0002 0.0187 0.0111 0.0002 0.0069 0.0052 + 7. C 0.0001 0.0004 0.0001 0.0002 0.0002 0.0058 0.0057 0.0001 0.8999 + 8. C 0.0119 0.0068 0.0014 0.0011 0.0056 0.0108 0.0002 0.0004 0.0026 + 9. C 1.4218 0.0138 0.0122 0.1015 0.0139 1.3317 0.0001 0.0001 0.0000 + 10. C 0.0000 1.4037 0.0277 0.0145 0.1046 0.0132 0.0000 0.0000 0.0000 + 11. C 1.4037 0.0000 1.0003 1.4082 0.0134 0.0949 0.0000 0.0000 0.0000 + 12. I 0.0277 1.0003 0.0000 0.0278 0.0129 0.0097 0.0000 0.0000 0.0000 + 13. C 0.0145 1.4082 0.0278 0.0000 1.4353 0.0118 0.0000 0.0001 0.0000 + 14. C 0.1046 0.0134 0.0129 1.4353 0.0000 1.3755 0.0000 0.0001 0.0001 + 15. C 0.0132 0.0949 0.0097 0.0118 1.3755 0.0000 0.0002 0.0021 0.0002 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0022 0.0003 + 17. H 0.0000 0.0000 0.0000 0.0001 0.0001 0.0021 0.0022 0.0000 0.0003 + 18. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0003 0.0003 0.0000 + 19. H 0.0048 0.0001 0.0000 0.0028 0.0002 0.0076 0.0000 0.0001 0.0001 + 20. H 0.0048 0.0001 0.0000 0.0028 0.0002 0.0076 0.0000 0.0001 0.0001 + 21. H 0.9021 0.0045 0.0043 0.0058 0.0001 0.0070 0.0000 0.0000 0.0000 + 22. H 0.0058 0.0044 0.0043 0.9041 0.0044 0.0058 0.0000 0.0000 0.0000 + 23. H 0.0001 0.0058 0.0011 0.0044 0.9074 0.0042 0.0000 0.0004 0.0000 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. C 0.0001 0.0001 0.0000 0.0000 0.0000 + 3. C 0.0028 0.0028 0.0000 0.0000 0.0001 + 4. C 0.0002 0.0002 0.0001 0.0000 0.0001 + 5. C 0.0076 0.0076 0.0002 0.0002 0.0021 + 6. C 0.0027 0.0027 0.0000 0.0001 0.0001 + 7. C 0.0049 0.0049 0.0000 0.0000 0.0000 + 8. C 0.8807 0.8807 0.0026 0.0002 0.0004 + 9. C 0.0027 0.0027 0.0049 0.0002 0.0069 + 10. C 0.0048 0.0048 0.9021 0.0058 0.0001 + 11. C 0.0001 0.0001 0.0045 0.0044 0.0058 + 12. I 0.0000 0.0000 0.0043 0.0043 0.0011 + 13. C 0.0028 0.0028 0.0058 0.9041 0.0044 + 14. C 0.0002 0.0002 0.0001 0.0044 0.9074 + 15. C 0.0076 0.0076 0.0070 0.0058 0.0042 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0001 0.0001 0.0000 0.0000 0.0004 + 18. H 0.0001 0.0001 0.0000 0.0000 0.0000 + 19. H 0.0000 0.0010 0.0001 0.0000 0.0001 + 20. H 0.0010 0.0000 0.0001 0.0000 0.0001 + 21. H 0.0001 0.0001 0.0000 0.0003 0.0003 + 22. H 0.0000 0.0000 0.0003 0.0000 0.0022 + 23. H 0.0001 0.0001 0.0003 0.0022 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1579 + 2. C 4.0009 + 3. C 3.9270 + 4. C 3.9287 + 5. C 3.9752 + 6. C 3.9814 + 7. C 3.9250 + 8. C 3.8556 + 9. C 3.9815 + 10. C 3.9265 + 11. C 3.9821 + 12. I 1.1056 + 13. C 3.9286 + 14. C 3.9291 + 15. C 3.9754 + 16. H 0.9305 + 17. H 0.9357 + 18. H 0.9310 + 19. H 0.9189 + 20. H 0.9189 + 21. H 0.9325 + 22. H 0.9320 + 23. H 0.9359 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0177 0.1888 0.1084 0.1078 0.1059 0.1885 0.0347 0.0378 + 2. C 1.0177 0.0000 1.1834 0.1172 0.3046 0.1188 1.1820 0.0827 0.0933 + 3. C 0.1888 1.1834 0.0000 1.1982 0.1083 0.3185 0.1207 0.0332 0.0153 + 4. C 0.1084 0.1172 1.1982 0.0000 1.1728 0.1178 0.3236 0.0744 0.1366 + 5. C 0.1078 0.3046 0.1083 1.1728 0.0000 1.1541 0.1139 0.1038 0.1054 + 6. C 0.1059 0.1188 0.3185 0.1178 1.1541 0.0000 1.1922 1.0033 0.1351 + 7. C 0.1885 1.1820 0.1207 0.3236 0.1139 1.1922 0.0000 0.1095 0.0654 + 8. C 0.0347 0.0827 0.0332 0.0744 0.1038 1.0033 0.1095 0.0000 1.0031 + 9. C 0.0378 0.0933 0.0153 0.1366 0.1054 0.1351 0.0654 1.0031 0.0000 + 10. C 0.0115 0.0204 0.0153 0.0138 0.0765 0.0661 0.0103 0.1093 1.1924 + 11. C 0.0320 0.0803 0.0148 0.0941 0.0177 0.0945 0.0190 0.0827 0.1175 + 12. I 0.0118 0.0294 0.0030 0.0340 0.0215 0.0361 0.0110 0.0370 0.1104 + 13. C 0.0029 0.0130 0.0099 0.0158 0.0862 0.0139 0.0150 0.0337 0.3186 + 14. C 0.0368 0.0930 0.0174 0.1172 0.1110 0.1367 0.0123 0.0745 0.1180 + 15. C 0.0211 0.0168 0.0862 0.1106 1.0275 0.1055 0.0763 0.1037 1.1540 + 16. H 0.0694 0.0644 0.9497 0.0686 0.0759 0.0144 0.0757 0.0135 0.0121 + 17. H 0.0307 0.0761 0.0663 0.9525 0.0652 0.0832 0.0101 0.0191 0.0110 + 18. H 0.0696 0.0653 0.0760 0.0123 0.0838 0.0718 0.9486 0.0513 0.0068 + 19. H 0.0061 0.0119 0.0530 0.0150 0.0872 0.0520 0.0698 0.9385 0.0518 + 20. H 0.0061 0.0119 0.0530 0.0150 0.0872 0.0520 0.0698 0.9385 0.0518 + 21. H 0.0021 0.0025 0.0049 0.0111 0.0146 0.0067 0.0048 0.0510 0.0697 + 22. H 0.0006 0.0016 0.0029 0.0037 0.0137 0.0121 0.0041 0.0139 0.0139 + 23. H 0.0028 0.0031 0.0096 0.0117 0.0455 0.0110 0.0054 0.0191 0.0833 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0115 0.0320 0.0118 0.0029 0.0368 0.0211 0.0694 0.0307 0.0696 + 2. C 0.0204 0.0803 0.0294 0.0130 0.0930 0.0168 0.0644 0.0761 0.0653 + 3. C 0.0153 0.0148 0.0030 0.0099 0.0174 0.0862 0.9497 0.0663 0.0760 + 4. C 0.0138 0.0941 0.0340 0.0158 0.1172 0.1106 0.0686 0.9525 0.0123 + 5. C 0.0765 0.0177 0.0215 0.0862 0.1110 1.0275 0.0759 0.0652 0.0838 + 6. C 0.0661 0.0945 0.0361 0.0139 0.1367 0.1055 0.0144 0.0832 0.0718 + 7. C 0.0103 0.0190 0.0110 0.0150 0.0123 0.0763 0.0757 0.0101 0.9486 + 8. C 0.1093 0.0827 0.0370 0.0337 0.0745 0.1037 0.0135 0.0191 0.0513 + 9. C 1.1924 0.1175 0.1104 0.3186 0.1180 1.1540 0.0121 0.0110 0.0068 + 10. C 0.0000 1.1848 0.1664 0.1204 0.3235 0.1149 0.0041 0.0054 0.0049 + 11. C 1.1848 0.0000 1.0001 1.1867 0.1157 0.3080 0.0015 0.0034 0.0026 + 12. I 0.1664 1.0001 0.0000 0.1667 0.1134 0.0982 0.0007 0.0028 0.0024 + 13. C 0.1204 1.1867 0.1667 0.0000 1.1980 0.1087 0.0030 0.0097 0.0049 + 14. C 0.3235 0.1157 0.1134 1.1980 0.0000 1.1728 0.0037 0.0118 0.0111 + 15. C 0.1149 0.3080 0.0982 0.1087 1.1728 0.0000 0.0135 0.0455 0.0144 + 16. H 0.0041 0.0015 0.0007 0.0030 0.0037 0.0135 0.0000 0.0473 0.0181 + 17. H 0.0054 0.0034 0.0028 0.0097 0.0118 0.0455 0.0473 0.0000 0.0169 + 18. H 0.0049 0.0026 0.0024 0.0049 0.0111 0.0144 0.0181 0.0169 0.0000 + 19. H 0.0696 0.0118 0.0057 0.0531 0.0150 0.0873 0.0008 0.0090 0.0090 + 20. H 0.0696 0.0118 0.0057 0.0531 0.0150 0.0873 0.0008 0.0090 0.0090 + 21. H 0.9498 0.0673 0.0657 0.0762 0.0113 0.0836 0.0035 0.0037 0.0013 + 22. H 0.0759 0.0661 0.0653 0.9509 0.0665 0.0759 0.0004 0.0037 0.0036 + 23. H 0.0105 0.0761 0.0329 0.0662 0.9526 0.0651 0.0036 0.0209 0.0037 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0061 0.0061 0.0021 0.0006 0.0028 + 2. C 0.0119 0.0119 0.0025 0.0016 0.0031 + 3. C 0.0530 0.0530 0.0049 0.0029 0.0096 + 4. C 0.0150 0.0150 0.0111 0.0037 0.0117 + 5. C 0.0872 0.0872 0.0146 0.0137 0.0455 + 6. C 0.0520 0.0520 0.0067 0.0121 0.0110 + 7. C 0.0698 0.0698 0.0048 0.0041 0.0054 + 8. C 0.9385 0.9385 0.0510 0.0139 0.0191 + 9. C 0.0518 0.0518 0.0697 0.0139 0.0833 + 10. C 0.0696 0.0696 0.9498 0.0759 0.0105 + 11. C 0.0118 0.0118 0.0673 0.0661 0.0761 + 12. I 0.0057 0.0057 0.0657 0.0653 0.0329 + 13. C 0.0531 0.0531 0.0762 0.9509 0.0662 + 14. C 0.0150 0.0150 0.0113 0.0665 0.9526 + 15. C 0.0873 0.0873 0.0836 0.0759 0.0651 + 16. H 0.0008 0.0008 0.0035 0.0004 0.0036 + 17. H 0.0090 0.0090 0.0037 0.0037 0.0209 + 18. H 0.0090 0.0090 0.0013 0.0036 0.0037 + 19. H 0.0000 0.0323 0.0091 0.0009 0.0090 + 20. H 0.0323 0.0000 0.0091 0.0009 0.0090 + 21. H 0.0091 0.0091 0.0000 0.0165 0.0174 + 22. H 0.0009 0.0009 0.0165 0.0000 0.0469 + 23. H 0.0090 0.0090 0.0174 0.0469 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 167.43968 6.56032 50 25 0 12 6 6 + 2 2 1.68 168.66005 5.33995 50 27 0 10 4 6 + 3 2 1.67 170.00005 3.99995 50 29 0 8 2 6 + 4 2 1.66 170.00005 3.99995 50 29 0 8 2 6 + 5 2 1.63 171.23885 2.76115 50 31 0 6 0 6 + 6 2 1.61 171.23885 2.76115 50 31 0 6 0 6 + 7 2 1.60 171.23885 2.76115 50 31 0 6 0 6 + 8 2 1.63 171.23885 2.76115 50 31 0 6 0 6 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 99.99621 ( 99.996% of 100) + Valence Lewis 71.24264 ( 96.274% of 74) + ================== ============================= + Total Lewis 171.23885 ( 98.413% of 174) + ----------------------------------------------------- + Valence non-Lewis 2.62140 ( 1.507% of 174) + Rydberg non-Lewis 0.13975 ( 0.080% of 174) + ================== ============================= + Total non-Lewis 2.76115 ( 1.587% of 174) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99965) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99988) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99946) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99983) 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 + 18. (1.99987) 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 + 19. (1.99991) 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 + 20. (1.99984) 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 + 21. (1.99975) 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 + 22. (1.99991) 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 + 23. (1.99984) 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 + 24. (1.99987) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (2.00000) CR ( 1) I 12 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 0.0000 + 0.0000 + 26. (2.00000) CR ( 2) I 12 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 0.0000 + 0.0000 + 27. (2.00000) CR ( 3) I 12 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 0.0000 + 0.0000 + 28. (1.99999) CR ( 4) I 12 s(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 + 29. (2.00000) CR ( 5) I 12 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 0.0000 + 0.0000 + 30. (2.00000) CR ( 6) I 12 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 + 31. (1.99999) CR ( 7) I 12 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 + 0.0000 + 32. (2.00000) CR ( 8) I 12 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 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 + 33. (2.00000) CR ( 9) I 12 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 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 + 34. (2.00000) CR (10) I 12 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 0.0000 + 0.0000 + 35. (2.00000) CR (11) I 12 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 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 + 36. (2.00000) CR (12) I 12 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 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 + 37. (2.00000) CR (13) I 12 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 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 + 38. (2.00000) CR (14) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 + 39. (1.99983) CR (15) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 + 40. (2.00000) CR (16) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 + 41. (1.99994) CR (17) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 + 42. (2.00000) CR (18) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 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 + 43. (2.00000) CR (19) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 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 + 44. (1.99999) CR (20) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 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 + 45. (1.99970) CR (21) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 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 + 46. (2.00000) CR (22) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 47. (1.99989) CR (23) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 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 + 48. (1.99987) CR ( 1) C 13 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 49. (1.99983) CR ( 1) C 14 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 50. (1.99987) CR ( 1) C 15 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 51. (1.99726) LP ( 1)Br 1 s( 87.33%)p 0.15( 12.67%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9345 -0.0096 + 0.0000 0.0000 0.3482 0.0134 0.0000 + 0.0000 -0.0725 -0.0028 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0016 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0037 + 0.0000 0.0010 + 52. (1.98178) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0017 -0.0002 + 0.0000 0.0000 -0.2082 0.0035 0.0000 + 0.0000 -0.9778 0.0158 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0135 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0059 + 0.0000 -0.0001 + 53. (1.94410) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + -0.0160 0.0000 0.0033 0.0000 0.0000 + 0.0000 0.0000 + 54. (1.99820) LP ( 1) I 12 s( 89.73%)p 0.11( 10.27%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0000 0.9472 + 0.0097 0.0000 0.0000 0.0000 -0.3152 + -0.0135 0.0000 0.0000 0.0000 -0.0565 + -0.0025 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0015 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0040 0.0000 0.0000 + 0.0010 + 55. (1.98625) LP ( 2) I 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0000 0.0019 + 0.0003 0.0000 0.0000 0.0000 0.1822 + -0.0034 0.0000 0.0000 0.0000 -0.9831 + 0.0179 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0066 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0025 0.0000 0.0000 + -0.0001 + 56. (1.95743) LP ( 3) I 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.9999 + -0.0154 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0077 0.0000 0.0000 0.0013 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 57. (1.98750) BD ( 1)Br 1- C 2 + ( 49.69%) 0.7049*Br 1 s( 12.86%)p 6.72( 86.51%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3550 0.0512 + 0.0000 0.0000 -0.9080 -0.0538 0.0000 + 0.0000 0.1939 0.0115 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0280 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0628 + 0.0000 -0.0392 + ( 50.31%) 0.7093* C 2 s( 22.39%)p 3.47( 77.61%) + 0.0000 0.4730 -0.0091 0.8607 -0.0459 + -0.1822 0.0100 0.0000 0.0000 + 58. (1.98070) BD ( 1) C 2- C 3 + ( 50.98%) 0.7140* C 2 s( 38.85%)p 1.57( 61.15%) + 0.0000 0.6233 0.0049 -0.1815 0.0091 + 0.7600 0.0291 0.0000 0.0000 + ( 49.02%) 0.7001* C 3 s( 34.80%)p 1.87( 65.20%) + 0.0000 0.5897 0.0136 0.2649 0.0361 + -0.7619 -0.0106 0.0000 0.0000 + 59. (1.68137) BD ( 2) C 2- C 3 + ( 52.43%) 0.7241* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0046 + ( 47.57%) 0.6897* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0048 + 60. (1.97921) BD ( 1) C 2- C 7 + ( 50.73%) 0.7122* C 2 s( 38.74%)p 1.58( 61.26%) + 0.0000 0.6224 0.0040 -0.4736 -0.0027 + -0.6224 -0.0297 0.0000 0.0000 + ( 49.27%) 0.7019* C 7 s( 34.74%)p 1.88( 65.26%) + 0.0000 0.5893 0.0119 0.5572 0.0378 + 0.5836 -0.0088 0.0000 0.0000 + 61. (1.97361) BD ( 1) C 3- C 4 + ( 50.08%) 0.7077* C 3 s( 35.68%)p 1.80( 64.32%) + 0.0000 0.5973 0.0061 -0.7782 -0.0126 + 0.1908 0.0333 0.0000 0.0000 + ( 49.92%) 0.7065* C 4 s( 35.31%)p 1.83( 64.69%) + 0.0000 0.5942 0.0065 0.7886 0.0247 + -0.1545 0.0250 0.0000 0.0000 + 62. (1.98221) BD ( 1) C 3- H 16 + ( 63.42%) 0.7964* C 3 s( 29.56%)p 2.38( 70.44%) + 0.0000 0.5435 -0.0141 0.5681 -0.0184 + 0.6173 -0.0148 0.0000 0.0000 + ( 36.58%) 0.6048* H 16 s(100.00%) + 1.0000 0.0025 + 63. (1.97482) BD ( 1) C 4- C 5 + ( 48.56%) 0.6969* C 4 s( 35.24%)p 1.84( 64.76%) + 0.0000 0.5935 0.0113 -0.5594 -0.0330 + -0.5775 -0.0011 0.0000 0.0000 + ( 51.44%) 0.7172* C 5 s( 36.39%)p 1.75( 63.61%) + 0.0000 0.6032 0.0095 0.4983 -0.0142 + 0.6224 0.0135 0.0000 0.0000 + 64. (1.63612) BD ( 2) C 4- C 5 + ( 49.41%) 0.7029* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0066 + ( 50.59%) 0.7113* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0024 + 65. (1.98241) BD ( 1) C 4- H 17 + ( 62.86%) 0.7929* C 4 s( 29.48%)p 2.39( 70.52%) + 0.0000 0.5428 -0.0125 -0.2517 0.0098 + 0.8008 -0.0209 0.0000 0.0000 + ( 37.14%) 0.6094* H 17 s(100.00%) + 1.0000 0.0020 + 66. (1.96621) BD ( 1) C 5- C 6 + ( 50.28%) 0.7091* C 5 s( 31.79%)p 2.15( 68.21%) + 0.0000 0.5638 -0.0053 0.2858 0.0066 + -0.7749 -0.0011 0.0000 0.0000 + ( 49.72%) 0.7051* C 6 s( 32.56%)p 2.07( 67.44%) + 0.0000 0.5706 -0.0033 -0.2284 0.0017 + 0.7888 0.0099 0.0000 0.0000 + 67. (1.96893) BD ( 1) C 5- C 15 + ( 50.00%) 0.7071* C 5 s( 31.80%)p 2.14( 68.20%) + 0.0000 0.5639 -0.0021 -0.8184 0.0086 + 0.1085 0.0213 0.0000 0.0000 + ( 50.00%) 0.7071* C 15 s( 31.80%)p 2.15( 68.20%) + 0.0000 0.5639 -0.0020 0.8210 -0.0082 + 0.0867 0.0216 0.0000 0.0000 + 68. (1.97108) BD ( 1) C 6- C 7 + ( 50.82%) 0.7129* C 6 s( 36.84%)p 1.71( 63.16%) + 0.0000 0.6069 0.0116 0.7641 0.0003 + -0.2175 -0.0219 0.0000 0.0000 + ( 49.18%) 0.7013* C 7 s( 35.76%)p 1.80( 64.24%) + 0.0000 0.5979 0.0103 -0.7868 -0.0270 + 0.1487 -0.0210 0.0000 0.0000 + 69. (1.66502) BD ( 2) C 6- C 7 + ( 49.23%) 0.7016* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0010 + ( 50.77%) 0.7125* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0078 + 70. (1.97656) BD ( 1) C 6- C 8 + ( 50.35%) 0.7096* C 6 s( 30.56%)p 2.27( 69.44%) + 0.0000 0.5528 -0.0076 -0.6027 0.0324 + -0.5744 -0.0097 0.0000 0.0000 + ( 49.65%) 0.7046* C 8 s( 26.11%)p 2.83( 73.89%) + 0.0000 0.5109 0.0078 0.7134 0.0185 + 0.4791 -0.0041 0.0000 0.0000 + 71. (1.98140) BD ( 1) C 7- H 18 + ( 63.41%) 0.7963* C 7 s( 29.54%)p 2.39( 70.46%) + 0.0000 0.5433 -0.0147 0.2616 -0.0084 + -0.7972 0.0237 0.0000 0.0000 + ( 36.59%) 0.6049* H 18 s(100.00%) + 1.0000 0.0027 + 72. (1.97646) BD ( 1) C 8- C 9 + ( 49.68%) 0.7048* C 8 s( 26.12%)p 2.83( 73.88%) + 0.0000 0.5110 0.0076 -0.7002 -0.0185 + 0.4983 -0.0037 0.0000 0.0000 + ( 50.32%) 0.7094* C 9 s( 30.53%)p 2.28( 69.47%) + 0.0000 0.5525 -0.0077 0.5868 -0.0326 + -0.5909 -0.0088 0.0000 0.0000 + 73. (1.96666) BD ( 1) C 8- H 19 + ( 64.14%) 0.8009* C 8 s( 23.89%)p 3.19( 76.11%) + 0.0000 0.4888 -0.0050 -0.0069 0.0000 + -0.5109 -0.0008 0.7070 -0.0133 + ( 35.86%) 0.5988* H 19 s(100.00%) + 1.0000 0.0013 + 74. (1.96666) BD ( 1) C 8- H 20 + ( 64.14%) 0.8009* C 8 s( 23.89%)p 3.19( 76.11%) + 0.0000 0.4888 -0.0050 -0.0069 0.0000 + -0.5109 -0.0008 -0.7070 0.0133 + ( 35.86%) 0.5988* H 20 s(100.00%) + 1.0000 0.0013 + 75. (1.97125) BD ( 1) C 9- C 10 + ( 50.85%) 0.7131* C 9 s( 36.88%)p 1.71( 63.12%) + 0.0000 0.6072 0.0116 -0.7695 -0.0011 + -0.1963 -0.0216 0.0000 0.0000 + ( 49.15%) 0.7011* C 10 s( 35.75%)p 1.80( 64.25%) + 0.0000 0.5979 0.0101 0.7900 0.0268 + 0.1311 -0.0207 0.0000 0.0000 + 76. (1.66385) BD ( 2) C 9- C 10 + ( 49.50%) 0.7036* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0008 + ( 50.50%) 0.7106* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0079 + 77. (1.96615) BD ( 1) C 9- C 15 + ( 49.70%) 0.7050* C 9 s( 32.56%)p 2.07( 67.44%) + 0.0000 0.5706 -0.0032 0.2504 -0.0016 + 0.7821 0.0100 0.0000 0.0000 + ( 50.30%) 0.7092* C 15 s( 31.78%)p 2.15( 68.22%) + 0.0000 0.5637 -0.0053 -0.3062 -0.0066 + -0.7670 -0.0009 0.0000 0.0000 + 78. (1.97928) BD ( 1) C 10- C 11 + ( 49.44%) 0.7031* C 10 s( 34.91%)p 1.86( 65.09%) + 0.0000 0.5907 0.0121 -0.5447 -0.0380 + 0.5939 -0.0096 0.0000 0.0000 + ( 50.56%) 0.7110* C 11 s( 38.68%)p 1.59( 61.32%) + 0.0000 0.6219 0.0107 0.4578 0.0115 + -0.6342 -0.0352 0.0000 0.0000 + 79. (1.98272) BD ( 1) C 10- H 21 + ( 63.28%) 0.7955* C 10 s( 29.38%)p 2.40( 70.62%) + 0.0000 0.5418 -0.0149 -0.2780 0.0087 + -0.7927 0.0239 0.0000 0.0000 + ( 36.72%) 0.6059* H 21 s(100.00%) + 1.0000 0.0028 + 80. (1.98362) BD ( 1) C 11- I 12 + ( 56.40%) 0.7510* C 11 s( 22.44%)p 3.46( 77.56%) + 0.0000 0.4732 -0.0222 -0.8636 0.0654 + -0.1592 0.0124 0.0000 0.0000 + ( 43.60%) 0.6603* I 12 s( 10.67%)p 8.34( 88.96%)d 0.03( 0.37%) + 0.0000 0.0000 0.0000 0.0000 0.3199 + -0.0660 0.0000 0.0000 0.0000 0.9246 + 0.0704 0.0000 0.0000 0.0000 0.1720 + 0.0131 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0191 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0497 0.0000 0.0000 + -0.0295 + 81. (1.98079) BD ( 1) C 11- C 13 + ( 50.81%) 0.7128* C 11 s( 38.80%)p 1.58( 61.20%) + 0.0000 0.6228 0.0115 0.2023 -0.0013 + 0.7547 0.0377 0.0000 0.0000 + ( 49.19%) 0.7013* C 13 s( 34.98%)p 1.86( 65.02%) + 0.0000 0.5912 0.0138 -0.2891 -0.0370 + -0.7518 -0.0081 0.0000 0.0000 + 82. (1.68411) BD ( 2) C 11- C 13 + ( 52.72%) 0.7261* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 0.0115 + ( 47.28%) 0.6876* C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0045 + 83. (1.97377) BD ( 1) C 13- C 14 + ( 50.06%) 0.7075* C 13 s( 35.66%)p 1.80( 64.34%) + 0.0000 0.5972 0.0059 0.7837 0.0142 + 0.1673 0.0321 0.0000 0.0000 + ( 49.94%) 0.7067* C 14 s( 35.33%)p 1.83( 64.67%) + 0.0000 0.5943 0.0065 -0.7920 -0.0241 + -0.1350 0.0255 0.0000 0.0000 + 84. (1.98354) BD ( 1) C 13- H 22 + ( 63.29%) 0.7956* C 13 s( 29.40%)p 2.40( 70.60%) + 0.0000 0.5420 -0.0144 -0.5484 0.0179 + 0.6361 -0.0157 0.0000 0.0000 + ( 36.71%) 0.6059* H 22 s(100.00%) + 1.0000 0.0026 + 85. (1.97480) BD ( 1) C 14- C 15 + ( 48.55%) 0.6967* C 14 s( 35.23%)p 1.84( 64.77%) + 0.0000 0.5935 0.0115 0.5451 0.0330 + -0.5911 -0.0020 0.0000 0.0000 + ( 51.45%) 0.7173* C 15 s( 36.40%)p 1.75( 63.60%) + 0.0000 0.6032 0.0095 -0.4816 0.0146 + 0.6354 0.0131 0.0000 0.0000 + 86. (1.63451) BD ( 2) C 14- C 15 + ( 49.71%) 0.7050* C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0067 + ( 50.29%) 0.7092* C 15 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0026 + 87. (1.98230) BD ( 1) C 14- H 23 + ( 62.84%) 0.7927* C 14 s( 29.47%)p 2.39( 70.53%) + 0.0000 0.5427 -0.0126 0.2714 -0.0103 + 0.7944 -0.0207 0.0000 0.0000 + ( 37.16%) 0.6096* H 23 s(100.00%) + 1.0000 0.0020 + ---------------- non-Lewis ---------------------------------------------------- + 88. (0.02367) BD*( 1)Br 1- C 2 + ( 50.31%) 0.7093*Br 1 s( 12.86%)p 6.72( 86.51%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 -0.3550 -0.0512 + 0.0000 0.0000 0.9080 0.0538 0.0000 + 0.0000 -0.1939 -0.0115 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0280 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0628 + 0.0000 0.0392 + ( 49.69%) -0.7049* C 2 s( 22.39%)p 3.47( 77.61%) + 0.0000 -0.4730 0.0091 -0.8607 0.0459 + 0.1822 -0.0100 0.0000 0.0000 + 89. (0.02178) BD*( 1) C 2- C 3 + ( 49.02%) 0.7001* C 2 s( 38.85%)p 1.57( 61.15%) + 0.0000 0.6233 0.0049 -0.1815 0.0091 + 0.7600 0.0291 0.0000 0.0000 + ( 50.98%) -0.7140* C 3 s( 34.80%)p 1.87( 65.20%) + 0.0000 0.5897 0.0136 0.2649 0.0361 + -0.7619 -0.0106 0.0000 0.0000 + 90. (0.39303) BD*( 2) C 2- C 3 + ( 47.57%) 0.6897* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0046 + ( 52.43%) -0.7241* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0048 + 91. (0.02158) BD*( 1) C 2- C 7 + ( 49.27%) 0.7019* C 2 s( 38.74%)p 1.58( 61.26%) + 0.0000 0.6224 0.0040 -0.4736 -0.0027 + -0.6224 -0.0297 0.0000 0.0000 + ( 50.73%) -0.7122* C 7 s( 34.74%)p 1.88( 65.26%) + 0.0000 0.5893 0.0119 0.5572 0.0378 + 0.5836 -0.0088 0.0000 0.0000 + 92. (0.01501) BD*( 1) C 3- C 4 + ( 49.92%) 0.7065* C 3 s( 35.68%)p 1.80( 64.32%) + 0.0000 0.5973 0.0061 -0.7782 -0.0126 + 0.1908 0.0333 0.0000 0.0000 + ( 50.08%) -0.7077* C 4 s( 35.31%)p 1.83( 64.69%) + 0.0000 0.5942 0.0065 0.7886 0.0247 + -0.1545 0.0250 0.0000 0.0000 + 93. (0.01083) BD*( 1) C 3- H 16 + ( 36.58%) 0.6048* C 3 s( 29.56%)p 2.38( 70.44%) + 0.0000 -0.5435 0.0141 -0.5681 0.0184 + -0.6173 0.0148 0.0000 0.0000 + ( 63.42%) -0.7964* H 16 s(100.00%) + -1.0000 -0.0025 + 94. (0.02227) BD*( 1) C 4- C 5 + ( 51.44%) 0.7172* C 4 s( 35.24%)p 1.84( 64.76%) + 0.0000 0.5935 0.0113 -0.5594 -0.0330 + -0.5775 -0.0011 0.0000 0.0000 + ( 48.56%) -0.6969* C 5 s( 36.39%)p 1.75( 63.61%) + 0.0000 0.6032 0.0095 0.4983 -0.0142 + 0.6224 0.0135 0.0000 0.0000 + 95. (0.36916) BD*( 2) C 4- C 5 + ( 50.59%) 0.7113* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0066 + ( 49.41%) -0.7029* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0024 + 96. (0.01136) BD*( 1) C 4- H 17 + ( 37.14%) 0.6094* C 4 s( 29.48%)p 2.39( 70.52%) + 0.0000 -0.5428 0.0125 0.2517 -0.0098 + -0.8008 0.0209 0.0000 0.0000 + ( 62.86%) -0.7929* H 17 s(100.00%) + -1.0000 -0.0020 + 97. (0.02559) BD*( 1) C 5- C 6 + ( 49.72%) 0.7051* C 5 s( 31.79%)p 2.15( 68.21%) + 0.0000 -0.5638 0.0053 -0.2858 -0.0066 + 0.7749 0.0011 0.0000 0.0000 + ( 50.28%) -0.7091* C 6 s( 32.56%)p 2.07( 67.44%) + 0.0000 -0.5706 0.0033 0.2284 -0.0017 + -0.7888 -0.0099 0.0000 0.0000 + 98. (0.02993) BD*( 1) C 5- C 15 + ( 50.00%) 0.7071* C 5 s( 31.80%)p 2.14( 68.20%) + 0.0000 0.5639 -0.0021 -0.8184 0.0086 + 0.1085 0.0213 0.0000 0.0000 + ( 50.00%) -0.7071* C 15 s( 31.80%)p 2.15( 68.20%) + 0.0000 0.5639 -0.0020 0.8210 -0.0082 + 0.0867 0.0216 0.0000 0.0000 + 99. (0.02165) BD*( 1) C 6- C 7 + ( 49.18%) 0.7013* C 6 s( 36.84%)p 1.71( 63.16%) + 0.0000 -0.6069 -0.0116 -0.7641 -0.0003 + 0.2175 0.0219 0.0000 0.0000 + ( 50.82%) -0.7129* C 7 s( 35.76%)p 1.80( 64.24%) + 0.0000 -0.5979 -0.0103 0.7868 0.0270 + -0.1487 0.0210 0.0000 0.0000 + 100. (0.32544) BD*( 2) C 6- C 7 + ( 50.77%) 0.7125* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0010 + ( 49.23%) -0.7016* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0078 + 101. (0.01789) BD*( 1) C 6- C 8 + ( 49.65%) 0.7046* C 6 s( 30.56%)p 2.27( 69.44%) + 0.0000 0.5528 -0.0076 -0.6027 0.0324 + -0.5744 -0.0097 0.0000 0.0000 + ( 50.35%) -0.7096* C 8 s( 26.11%)p 2.83( 73.89%) + 0.0000 0.5109 0.0078 0.7134 0.0185 + 0.4791 -0.0041 0.0000 0.0000 + 102. (0.01239) BD*( 1) C 7- H 18 + ( 36.59%) 0.6049* C 7 s( 29.54%)p 2.39( 70.46%) + 0.0000 -0.5433 0.0147 -0.2616 0.0084 + 0.7972 -0.0237 0.0000 0.0000 + ( 63.41%) -0.7963* H 18 s(100.00%) + -1.0000 -0.0027 + 103. (0.01795) BD*( 1) C 8- C 9 + ( 50.32%) 0.7094* C 8 s( 26.12%)p 2.83( 73.88%) + 0.0000 -0.5110 -0.0076 0.7002 0.0185 + -0.4983 0.0037 0.0000 0.0000 + ( 49.68%) -0.7048* C 9 s( 30.53%)p 2.28( 69.47%) + 0.0000 -0.5525 0.0077 -0.5868 0.0326 + 0.5909 0.0088 0.0000 0.0000 + 104. (0.01081) BD*( 1) C 8- H 19 + ( 35.86%) 0.5988* C 8 s( 23.89%)p 3.19( 76.11%) + 0.0000 -0.4888 0.0050 0.0069 0.0000 + 0.5109 0.0008 -0.7070 0.0133 + ( 64.14%) -0.8009* H 19 s(100.00%) + -1.0000 -0.0013 + 105. (0.01081) BD*( 1) C 8- H 20 + ( 35.86%) 0.5988* C 8 s( 23.89%)p 3.19( 76.11%) + 0.0000 -0.4888 0.0050 0.0069 0.0000 + 0.5109 0.0008 0.7070 -0.0133 + ( 64.14%) -0.8009* H 20 s(100.00%) + -1.0000 -0.0013 + 106. (0.02222) BD*( 1) C 9- C 10 + ( 49.15%) 0.7011* C 9 s( 36.88%)p 1.71( 63.12%) + 0.0000 -0.6072 -0.0116 0.7695 0.0011 + 0.1963 0.0216 0.0000 0.0000 + ( 50.85%) -0.7131* C 10 s( 35.75%)p 1.80( 64.25%) + 0.0000 -0.5979 -0.0101 -0.7900 -0.0268 + -0.1311 0.0207 0.0000 0.0000 + 107. (0.32336) BD*( 2) C 9- C 10 + ( 50.50%) 0.7106* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0008 + ( 49.50%) -0.7036* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0079 + 108. (0.02569) BD*( 1) C 9- C 15 + ( 50.30%) 0.7092* C 9 s( 32.56%)p 2.07( 67.44%) + 0.0000 0.5706 -0.0032 0.2504 -0.0016 + 0.7821 0.0100 0.0000 0.0000 + ( 49.70%) -0.7050* C 15 s( 31.78%)p 2.15( 68.22%) + 0.0000 0.5637 -0.0053 -0.3062 -0.0066 + -0.7670 -0.0009 0.0000 0.0000 + 109. (0.01975) BD*( 1) C 10- C 11 + ( 50.56%) 0.7110* C 10 s( 34.91%)p 1.86( 65.09%) + 0.0000 -0.5907 -0.0121 0.5447 0.0380 + -0.5939 0.0096 0.0000 0.0000 + ( 49.44%) -0.7031* C 11 s( 38.68%)p 1.59( 61.32%) + 0.0000 -0.6219 -0.0107 -0.4578 -0.0115 + 0.6342 0.0352 0.0000 0.0000 + 110. (0.01280) BD*( 1) C 10- H 21 + ( 36.72%) 0.6059* C 10 s( 29.38%)p 2.40( 70.62%) + 0.0000 -0.5418 0.0149 0.2780 -0.0087 + 0.7927 -0.0239 0.0000 0.0000 + ( 63.28%) -0.7955* H 21 s(100.00%) + -1.0000 -0.0028 + 111. (0.02130) BD*( 1) C 11- I 12 + ( 43.60%) 0.6603* C 11 s( 22.44%)p 3.46( 77.56%) + 0.0000 0.4732 -0.0222 -0.8636 0.0654 + -0.1592 0.0124 0.0000 0.0000 + ( 56.40%) -0.7510* I 12 s( 10.67%)p 8.34( 88.96%)d 0.03( 0.37%) + 0.0000 0.0000 0.0000 0.0000 0.3199 + -0.0660 0.0000 0.0000 0.0000 0.9246 + 0.0704 0.0000 0.0000 0.0000 0.1720 + 0.0131 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0191 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0497 0.0000 0.0000 + -0.0295 + 112. (0.01993) BD*( 1) C 11- C 13 + ( 49.19%) 0.7013* C 11 s( 38.80%)p 1.58( 61.20%) + 0.0000 0.6228 0.0115 0.2023 -0.0013 + 0.7547 0.0377 0.0000 0.0000 + ( 50.81%) -0.7128* C 13 s( 34.98%)p 1.86( 65.02%) + 0.0000 0.5912 0.0138 -0.2891 -0.0370 + -0.7518 -0.0081 0.0000 0.0000 + 113. (0.38727) BD*( 2) C 11- C 13 + ( 47.28%) 0.6876* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 -0.0115 + ( 52.72%) -0.7261* C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0045 + 114. (0.01562) BD*( 1) C 13- C 14 + ( 49.94%) 0.7067* C 13 s( 35.66%)p 1.80( 64.34%) + 0.0000 0.5972 0.0059 0.7837 0.0142 + 0.1673 0.0321 0.0000 0.0000 + ( 50.06%) -0.7075* C 14 s( 35.33%)p 1.83( 64.67%) + 0.0000 0.5943 0.0065 -0.7920 -0.0241 + -0.1350 0.0255 0.0000 0.0000 + 115. (0.01122) BD*( 1) C 13- H 22 + ( 36.71%) 0.6059* C 13 s( 29.40%)p 2.40( 70.60%) + 0.0000 -0.5420 0.0144 0.5484 -0.0179 + -0.6361 0.0157 0.0000 0.0000 + ( 63.29%) -0.7956* H 22 s(100.00%) + -1.0000 -0.0026 + 116. (0.02235) BD*( 1) C 14- C 15 + ( 51.45%) 0.7173* C 14 s( 35.23%)p 1.84( 64.77%) + 0.0000 0.5935 0.0115 0.5451 0.0330 + -0.5911 -0.0020 0.0000 0.0000 + ( 48.55%) -0.6967* C 15 s( 36.40%)p 1.75( 63.60%) + 0.0000 0.6032 0.0095 -0.4816 0.0146 + 0.6354 0.0131 0.0000 0.0000 + 117. (0.36734) BD*( 2) C 14- C 15 + ( 50.29%) 0.7092* C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0067 + ( 49.71%) -0.7050* C 15 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0026 + 118. (0.01138) BD*( 1) C 14- H 23 + ( 37.16%) 0.6096* C 14 s( 29.47%)p 2.39( 70.53%) + 0.0000 -0.5427 0.0126 -0.2714 0.0103 + -0.7944 0.0207 0.0000 0.0000 + ( 62.84%) -0.7927* H 23 s(100.00%) + -1.0000 -0.0020 + 119. (0.00208) RY ( 1)Br 1 s( 0.00%)p 1.00( 17.15%)d 4.83( 82.85%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0090 -0.4140 0.0000 0.0000 0.0000 + 0.8897 0.0000 -0.1920 0.0000 0.0000 + 0.0000 0.0000 + 120. (0.00096) RY ( 2)Br 1 s( 0.00%)p 1.00( 82.15%)d 0.22( 17.85%) + 0.0000 0.0000 0.0000 0.0004 0.0032 + 0.0000 0.0000 -0.0028 -0.1875 0.0000 + 0.0000 -0.0081 -0.8867 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3909 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1602 + 0.0000 0.0076 + 121. (0.00059) RY ( 3)Br 1 s( 22.68%)p 1.69( 38.22%)d 1.72( 39.11%) + 0.0000 0.0000 0.0000 0.0065 0.4762 + 0.0000 0.0000 0.0120 -0.6030 0.0000 + 0.0000 -0.0027 0.1357 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2238 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5223 + 0.0000 0.2611 + 122. (0.00024) RY ( 4)Br 1 s( 3.45%)p11.11( 38.32%)d16.88( 58.23%) + 0.0000 0.0000 0.0000 -0.0246 0.1841 + 0.0000 0.0000 0.0989 -0.6025 0.0000 + 0.0000 -0.0221 0.0996 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2779 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5431 + 0.0000 -0.4584 + 123. (0.00010) RY ( 5)Br 1 s( 0.04%)p99.99( 17.84%)d99.99( 82.12%) + 124. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.56%)d99.99( 99.44%) + 125. (0.00003) RY ( 7)Br 1 s( 8.73%)p 0.04( 0.34%)d10.42( 90.93%) + 126. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 82.31%)d 0.21( 17.69%) + 127. (0.00001) RY ( 9)Br 1 s( 64.91%)p 0.37( 23.98%)d 0.17( 11.12%) + 128. (0.00644) RY ( 1) C 2 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0018 0.0153 -0.0114 0.1432 + -0.0409 0.9887 0.0000 0.0000 + 129. (0.00509) RY ( 2) C 2 s( 0.90%)p99.99( 99.10%) + 0.0000 -0.0183 0.0931 -0.0408 -0.9845 + 0.0110 0.1412 0.0000 0.0000 + 130. (0.00079) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0046 1.0000 + 131. (0.00035) RY ( 4) C 2 s( 99.10%)p 0.01( 0.90%) + 0.0000 0.0005 0.9955 0.0146 0.0894 + -0.0033 -0.0283 0.0000 0.0000 + 132. (0.00536) RY ( 1) C 3 s( 0.67%)p99.99( 99.33%) + 0.0000 0.0058 0.0816 -0.0112 -0.8474 + -0.0308 -0.5236 0.0000 0.0000 + 133. (0.00336) RY ( 2) C 3 s( 0.30%)p99.99( 99.70%) + 0.0000 0.0026 0.0548 -0.0357 0.5277 + 0.0273 -0.8464 0.0000 0.0000 + 134. (0.00044) RY ( 3) C 3 s( 98.99%)p 0.01( 1.01%) + 0.0000 -0.0046 0.9949 0.0121 0.0398 + 0.0190 0.0893 0.0000 0.0000 + 135. (0.00034) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0048 1.0000 + 136. (0.00438) RY ( 1) C 4 s( 0.14%)p99.99( 99.86%) + 0.0000 0.0024 0.0375 0.0118 0.3422 + -0.0260 -0.9384 0.0000 0.0000 + 137. (0.00341) RY ( 2) C 4 s( 1.92%)p50.99( 98.08%) + 0.0000 0.0008 0.1387 0.0414 -0.9312 + 0.0173 -0.3340 0.0000 0.0000 + 138. (0.00031) RY ( 3) C 4 s( 97.90%)p 0.02( 2.10%) + 0.0000 -0.0040 0.9895 -0.0082 0.1179 + 0.0163 0.0820 0.0000 0.0000 + 139. (0.00023) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0066 1.0000 + 140. (0.00499) RY ( 1) C 5 s( 1.02%)p96.84( 98.98%) + 0.0000 0.0193 0.0992 -0.0112 0.0213 + 0.0108 -0.9945 0.0000 0.0000 + 141. (0.00445) RY ( 2) C 5 s( 1.07%)p92.43( 98.93%) + 0.0000 -0.0008 0.1035 0.0120 0.9940 + 0.0116 0.0316 0.0000 0.0000 + 142. (0.00070) RY ( 3) C 5 s( 97.93%)p 0.02( 2.07%) + 0.0000 -0.0035 0.9896 -0.0051 -0.1059 + -0.0122 0.0963 0.0000 0.0000 + 143. (0.00022) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0024 1.0000 + 144. (0.00423) RY ( 1) C 6 s( 1.21%)p81.93( 98.79%) + 0.0000 -0.0092 0.1094 0.0220 0.8379 + 0.0049 0.5342 0.0000 0.0000 + 145. (0.00342) RY ( 2) C 6 s( 3.75%)p25.63( 96.25%) + 0.0000 0.0208 0.1926 -0.0027 -0.5447 + -0.0241 0.8156 0.0000 0.0000 + 146. (0.00098) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0010 1.0000 + 147. (0.00066) RY ( 4) C 6 s( 95.07%)p 0.05( 4.93%) + 0.0000 -0.0041 0.9750 -0.0165 0.0138 + 0.0050 -0.2209 0.0000 0.0000 + 148. (0.00564) RY ( 1) C 7 s( 2.20%)p44.49( 97.80%) + 0.0000 0.0040 0.1482 0.0114 -0.6101 + 0.0333 0.7775 0.0000 0.0000 + 149. (0.00367) RY ( 2) C 7 s( 0.66%)p99.99( 99.34%) + 0.0000 -0.0023 0.0809 0.0427 -0.7755 + 0.0006 -0.6246 0.0000 0.0000 + 150. (0.00057) RY ( 3) C 7 s( 97.11%)p 0.03( 2.89%) + 0.0000 -0.0057 0.9854 0.0002 0.1552 + -0.0255 -0.0650 0.0000 0.0000 + 151. (0.00028) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0078 1.0000 + 152. (0.00211) RY ( 1) C 8 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0046 0.0350 -0.0005 0.0311 + 0.0026 0.9989 0.0000 0.0000 + 153. (0.00182) RY ( 2) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0001 0.0004 0.0262 -0.9992 + -0.0002 0.0311 0.0000 0.0000 + 154. (0.00038) RY ( 3) C 8 s( 99.86%)p 0.00( 0.14%) + 0.0000 -0.0032 0.9993 -0.0003 -0.0007 + -0.0127 -0.0350 0.0000 0.0000 + 155. (0.00020) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0188 0.9998 + 156. (0.00431) RY ( 1) C 9 s( 1.26%)p78.44( 98.74%) + 0.0000 -0.0092 0.1118 -0.0216 -0.8157 + 0.0051 0.5670 0.0000 0.0000 + 157. (0.00343) RY ( 2) C 9 s( 3.58%)p26.94( 96.42%) + 0.0000 0.0209 0.1880 0.0024 0.5772 + -0.0242 0.7940 0.0000 0.0000 + 158. (0.00099) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0008 1.0000 + 159. (0.00067) RY ( 4) C 9 s( 95.20%)p 0.05( 4.80%) + 0.0000 -0.0040 0.9757 0.0166 -0.0180 + 0.0043 -0.2178 0.0000 0.0000 + 160. (0.00605) RY ( 1) C 10 s( 1.98%)p49.61( 98.02%) + 0.0000 0.0044 0.1405 -0.0081 0.5535 + 0.0339 0.8202 0.0000 0.0000 + 161. (0.00366) RY ( 2) C 10 s( 1.14%)p86.61( 98.86%) + 0.0000 -0.0020 0.1068 -0.0429 0.8146 + 0.0034 -0.5685 0.0000 0.0000 + 162. (0.00058) RY ( 3) C 10 s( 96.84%)p 0.03( 3.16%) + 0.0000 -0.0056 0.9841 0.0002 -0.1671 + -0.0259 -0.0547 0.0000 0.0000 + 163. (0.00028) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0079 1.0000 + 164. (0.00566) RY ( 1) C 11 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0029 0.0155 0.0123 -0.1227 + -0.0509 0.9909 0.0000 0.0000 + 165. (0.00440) RY ( 2) C 11 s( 1.17%)p84.57( 98.83%) + 0.0000 -0.0382 0.1011 0.0507 0.9855 + 0.0120 0.1203 0.0000 0.0000 + 166. (0.00061) RY ( 3) C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0115 0.9999 + 167. (0.00028) RY ( 4) C 11 s( 98.88%)p 0.01( 1.12%) + 0.0000 0.0006 0.9944 -0.0319 -0.0970 + -0.0059 -0.0275 0.0000 0.0000 + 168. (0.00184) RY ( 1) I 12 s( 0.00%)p 1.00( 12.70%)d 6.87( 87.30%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0018 + 0.3564 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9183 0.0000 0.0000 0.1724 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 169. (0.00073) RY ( 2) I 12 s( 0.03%)p99.99( 69.71%)d99.99( 30.26%) + 0.0000 0.0000 0.0000 0.0000 0.0010 + 0.0170 0.0000 0.0000 0.0000 0.0070 + 0.1164 0.0000 0.0000 0.0000 -0.0102 + -0.8267 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.5192 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.1814 0.0000 0.0000 + 0.0136 + 170. (0.00043) RY ( 3) I 12 s( 28.51%)p 2.38( 67.77%)d 0.13( 3.72%) + 0.0000 0.0000 0.0000 0.0000 0.0176 + 0.5337 0.0000 0.0000 0.0000 0.1033 + -0.8094 0.0000 0.0000 0.0000 0.0201 + -0.1071 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0317 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1234 0.0000 0.0000 + 0.1449 + 171. (0.00021) RY ( 4) I 12 s( 16.87%)p 0.03( 0.49%)d 4.90( 82.64%) + 0.0000 0.0000 0.0000 0.0000 -0.0098 + 0.4106 0.0000 0.0000 0.0000 -0.0305 + 0.0619 0.0000 0.0000 0.0000 -0.0060 + -0.0084 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2818 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.7262 0.0000 0.0000 + -0.4686 + 172. (0.00004) RY ( 5) I 12 s( 4.58%)p 4.49( 20.55%)d16.34( 74.86%) + 173. (0.00003) RY ( 6) I 12 s( 7.63%)p 1.82( 13.91%)d10.28( 78.46%) + 174. (0.00003) RY ( 7) I 12 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) + 175. (0.00001) RY ( 8) I 12 s( 0.00%)p 1.00( 87.02%)d 0.15( 12.98%) + 176. (0.00001) RY ( 9) I 12 s( 41.98%)p 0.68( 28.35%)d 0.71( 29.67%) + 177. (0.00582) RY ( 1) C 13 s( 0.78%)p99.99( 99.22%) + 0.0000 0.0062 0.0879 0.0120 0.7843 + -0.0302 -0.6132 0.0000 0.0000 + 178. (0.00333) RY ( 2) C 13 s( 0.19%)p99.99( 99.81%) + 0.0000 0.0022 0.0436 0.0354 -0.6174 + 0.0277 -0.7841 0.0000 0.0000 + 179. (0.00045) RY ( 3) C 13 s( 99.00%)p 0.01( 1.00%) + 0.0000 -0.0046 0.9950 -0.0111 -0.0415 + 0.0201 0.0882 0.0000 0.0000 + 180. (0.00034) RY ( 4) C 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0045 1.0000 + 181. (0.00442) RY ( 1) C 14 s( 0.13%)p99.99( 99.87%) + 0.0000 0.0023 0.0357 -0.0127 -0.3598 + -0.0256 -0.9319 0.0000 0.0000 + 182. (0.00342) RY ( 2) C 14 s( 1.84%)p53.39( 98.16%) + 0.0000 0.0008 0.1356 -0.0410 0.9251 + 0.0184 -0.3519 0.0000 0.0000 + 183. (0.00032) RY ( 3) C 14 s( 98.00%)p 0.02( 2.00%) + 0.0000 -0.0041 0.9900 0.0084 -0.1141 + 0.0163 0.0814 0.0000 0.0000 + 184. (0.00023) RY ( 4) C 14 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0067 1.0000 + 185. (0.00501) RY ( 1) C 15 s( 1.07%)p92.72( 98.93%) + 0.0000 0.0193 0.1015 0.0114 -0.0597 + 0.0106 -0.9927 0.0000 0.0000 + 186. (0.00451) RY ( 2) C 15 s( 1.14%)p86.67( 98.86%) + 0.0000 -0.0011 0.1068 -0.0120 -0.9916 + 0.0117 0.0705 0.0000 0.0000 + 187. (0.00071) RY ( 3) C 15 s( 97.82%)p 0.02( 2.18%) + 0.0000 -0.0035 0.9890 0.0047 0.1130 + -0.0124 0.0942 0.0000 0.0000 + 188. (0.00021) RY ( 4) C 15 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0026 1.0000 + 189. (0.00118) RY ( 1) H 16 s(100.00%) + -0.0025 1.0000 + 190. (0.00079) RY ( 1) H 17 s(100.00%) + -0.0020 1.0000 + 191. (0.00120) RY ( 1) H 18 s(100.00%) + -0.0027 1.0000 + 192. (0.00087) RY ( 1) H 19 s(100.00%) + -0.0013 1.0000 + 193. (0.00087) RY ( 1) H 20 s(100.00%) + -0.0013 1.0000 + 194. (0.00108) RY ( 1) H 21 s(100.00%) + -0.0028 1.0000 + 195. (0.00105) RY ( 1) H 22 s(100.00%) + -0.0026 1.0000 + 196. (0.00079) RY ( 1) H 23 s(100.00%) + -0.0020 1.0000 + + + 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 + =============================================================================== + 52. LP ( 2)Br 1 -- -- 90.0 256.9 -- -- -- -- + 53. LP ( 3)Br 1 -- -- 1.3 168.6 -- -- -- -- + 55. LP ( 2) I 12 -- -- 90.0 281.1 -- -- -- -- + 56. LP ( 3) I 12 -- -- 0.7 9.2 -- -- -- -- + 58. BD ( 1) C 2- C 3 90.0 107.3 90.0 104.8 2.5 90.0 289.3 2.0 + 59. BD ( 2) C 2- C 3 90.0 107.3 179.8 347.5 90.1 0.2 51.9 90.1 + 60. BD ( 1) C 2- C 7 90.0 228.7 90.0 231.3 2.6 90.0 46.6 2.1 + 63. BD ( 1) C 4- C 5 90.0 228.3 90.0 226.8 1.4 90.0 51.1 2.8 + 64. BD ( 2) C 4- C 5 90.0 228.3 0.2 104.1 90.1 180.0 0.0 90.0 + 66. BD ( 1) C 5- C 6 90.0 287.9 90.0 289.8 1.9 90.0 105.9 2.0 + 67. BD ( 1) C 5- C 15 90.0 179.2 90.0 173.4 5.9 90.0 5.1 5.9 + 68. BD ( 1) C 6- C 7 90.0 347.1 90.0 344.8 2.3 90.0 168.2 1.1 + 69. BD ( 2) C 6- C 7 90.0 347.1 0.1 242.7 90.0 0.2 288.3 90.1 + 70. BD ( 1) C 6- C 8 90.0 218.1 90.0 223.6 5.5 90.0 34.8 3.4 + 72. BD ( 1) C 8- C 9 90.0 140.3 90.0 143.7 3.4 90.0 314.8 5.5 + 75. BD ( 1) C 9- C 10 90.0 191.4 90.0 193.6 2.2 -- -- -- + 76. BD ( 2) C 9- C 10 90.0 191.4 179.9 296.3 90.0 0.2 250.1 90.1 + 77. BD ( 1) C 9- C 15 90.0 70.6 90.0 72.5 1.9 90.0 248.7 1.9 + 78. BD ( 1) C 10- C 11 90.0 130.1 90.0 132.4 2.2 90.0 307.6 2.5 + 81. BD ( 1) C 11- C 13 90.0 70.8 90.0 73.2 2.4 90.0 248.7 2.1 + 82. BD ( 2) C 11- C 13 90.0 70.8 179.8 191.0 90.1 0.2 126.6 90.1 + 85. BD ( 1) C 14- C 15 90.0 310.3 90.0 311.8 1.5 90.0 127.4 2.9 + 86. BD ( 2) C 14- C 15 90.0 310.3 0.2 74.4 90.1 0.0 0.0 90.0 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 121. RY ( 3)Br 1 0.81 3.90 0.050 + 21. CR ( 1) C 8 154. RY ( 3) C 8 0.51 11.45 0.068 + 39. CR (15) I 12 164. RY ( 1) C 11 0.52 9.36 0.062 + 44. CR (20) I 12 171. RY ( 4) I 12 0.50 17.97 0.085 + 45. CR (21) I 12 171. RY ( 4) I 12 0.76 9.42 0.076 + 51. LP ( 1)Br 1 129. RY ( 2) C 2 0.79 2.12 0.036 + 52. LP ( 2)Br 1 89. BD*( 1) C 2- C 3 3.10 1.01 0.050 + 52. LP ( 2)Br 1 91. BD*( 1) C 2- C 7 3.08 1.01 0.050 + 52. LP ( 2)Br 1 128. RY ( 1) C 2 1.16 1.46 0.037 + 53. LP ( 3)Br 1 90. BD*( 2) C 2- C 3 15.65 0.40 0.071 + 55. LP ( 2) I 12 109. BD*( 1) C 10- C 11 1.99 0.98 0.039 + 55. LP ( 2) I 12 112. BD*( 1) C 11- C 13 2.00 0.98 0.040 + 55. LP ( 2) I 12 164. RY ( 1) C 11 0.88 1.38 0.031 + 56. LP ( 3) I 12 113. BD*( 2) C 11- C 13 10.92 0.38 0.057 + 57. BD ( 1)Br 1- C 2 92. BD*( 1) C 3- C 4 2.24 1.30 0.048 + 57. BD ( 1)Br 1- C 2 99. BD*( 1) C 6- C 7 2.22 1.32 0.048 + 57. BD ( 1)Br 1- C 2 132. RY ( 1) C 3 2.48 1.98 0.063 + 57. BD ( 1)Br 1- C 2 148. RY ( 1) C 7 2.39 1.95 0.061 + 58. BD ( 1) C 2- C 3 91. BD*( 1) C 2- C 7 3.72 1.37 0.064 + 58. BD ( 1) C 2- C 3 92. BD*( 1) C 3- C 4 2.59 1.39 0.054 + 58. BD ( 1) C 2- C 3 93. BD*( 1) C 3- H 16 1.92 1.30 0.045 + 58. BD ( 1) C 2- C 3 96. BD*( 1) C 4- H 17 1.55 1.29 0.040 + 58. BD ( 1) C 2- C 3 102. BD*( 1) C 7- H 18 1.70 1.29 0.042 + 58. BD ( 1) C 2- C 3 136. RY ( 1) C 4 1.00 2.13 0.041 + 58. BD ( 1) C 2- C 3 137. RY ( 2) C 4 1.67 1.72 0.048 + 58. BD ( 1) C 2- C 3 148. RY ( 1) C 7 1.38 2.04 0.047 + 58. BD ( 1) C 2- C 3 149. RY ( 2) C 7 0.67 1.75 0.031 + 59. BD ( 2) C 2- C 3 95. BD*( 2) C 4- C 5 31.87 0.40 0.101 + 59. BD ( 2) C 2- C 3 100. BD*( 2) C 6- C 7 31.62 0.41 0.101 + 59. BD ( 2) C 2- C 3 119. RY ( 1)Br 1 1.46 1.01 0.034 + 59. BD ( 2) C 2- C 3 139. RY ( 4) C 4 0.79 1.27 0.028 + 59. BD ( 2) C 2- C 3 151. RY ( 4) C 7 1.17 1.27 0.034 + 60. BD ( 1) C 2- C 7 89. BD*( 1) C 2- C 3 3.68 1.37 0.063 + 60. BD ( 1) C 2- C 7 93. BD*( 1) C 3- H 16 1.58 1.30 0.040 + 60. BD ( 1) C 2- C 7 99. BD*( 1) C 6- C 7 3.16 1.41 0.060 + 60. BD ( 1) C 2- C 7 101. BD*( 1) C 6- C 8 3.09 1.21 0.055 + 60. BD ( 1) C 2- C 7 102. BD*( 1) C 7- H 18 1.97 1.29 0.045 + 60. BD ( 1) C 2- C 7 132. RY ( 1) C 3 1.24 2.07 0.045 + 60. BD ( 1) C 2- C 7 133. RY ( 2) C 3 0.92 1.75 0.036 + 60. BD ( 1) C 2- C 7 144. RY ( 1) C 6 0.71 2.27 0.036 + 60. BD ( 1) C 2- C 7 145. RY ( 2) C 6 2.30 2.01 0.061 + 61. BD ( 1) C 3- C 4 88. BD*( 1)Br 1- C 2 3.66 0.88 0.051 + 61. BD ( 1) C 3- C 4 89. BD*( 1) C 2- C 3 2.96 1.35 0.056 + 61. BD ( 1) C 3- C 4 93. BD*( 1) C 3- H 16 1.59 1.27 0.040 + 61. BD ( 1) C 3- C 4 94. BD*( 1) C 4- C 5 3.14 1.38 0.059 + 61. BD ( 1) C 3- C 4 96. BD*( 1) C 4- H 17 1.52 1.27 0.039 + 61. BD ( 1) C 3- C 4 98. BD*( 1) C 5- C 15 3.35 1.28 0.058 + 61. BD ( 1) C 3- C 4 128. RY ( 1) C 2 1.69 1.79 0.049 + 61. BD ( 1) C 3- C 4 129. RY ( 2) C 2 0.98 2.06 0.040 + 61. BD ( 1) C 3- C 4 140. RY ( 1) C 5 2.35 2.15 0.063 + 61. BD ( 1) C 3- C 4 141. RY ( 2) C 5 0.71 2.21 0.035 + 62. BD ( 1) C 3- H 16 88. BD*( 1)Br 1- C 2 0.85 0.76 0.023 + 62. BD ( 1) C 3- H 16 89. BD*( 1) C 2- C 3 0.95 1.23 0.030 + 62. BD ( 1) C 3- H 16 91. BD*( 1) C 2- C 7 2.75 1.23 0.052 + 62. BD ( 1) C 3- H 16 92. BD*( 1) C 3- C 4 1.02 1.25 0.032 + 62. BD ( 1) C 3- H 16 94. BD*( 1) C 4- C 5 2.57 1.26 0.051 + 62. BD ( 1) C 3- H 16 129. RY ( 2) C 2 1.56 1.95 0.049 + 62. BD ( 1) C 3- H 16 136. RY ( 1) C 4 1.37 1.98 0.047 + 63. BD ( 1) C 4- C 5 92. BD*( 1) C 3- C 4 2.85 1.37 0.056 + 63. BD ( 1) C 4- C 5 93. BD*( 1) C 3- H 16 1.62 1.28 0.041 + 63. BD ( 1) C 4- C 5 96. BD*( 1) C 4- H 17 1.75 1.27 0.042 + 63. BD ( 1) C 4- C 5 97. BD*( 1) C 5- C 6 4.43 1.35 0.069 + 63. BD ( 1) C 4- C 5 98. BD*( 1) C 5- C 15 4.02 1.28 0.064 + 63. BD ( 1) C 4- C 5 101. BD*( 1) C 6- C 8 1.37 1.19 0.036 + 63. BD ( 1) C 4- C 5 132. RY ( 1) C 3 0.55 2.05 0.030 + 63. BD ( 1) C 4- C 5 133. RY ( 2) C 3 2.18 1.73 0.055 + 63. BD ( 1) C 4- C 5 144. RY ( 1) C 6 1.02 2.25 0.043 + 63. BD ( 1) C 4- C 5 145. RY ( 2) C 6 0.76 1.99 0.035 + 63. BD ( 1) C 4- C 5 185. RY ( 1) C 15 1.41 2.15 0.049 + 63. BD ( 1) C 4- C 5 186. RY ( 2) C 15 0.66 2.21 0.034 + 64. BD ( 2) C 4- C 5 90. BD*( 2) C 2- C 3 38.68 0.36 0.105 + 64. BD ( 2) C 4- C 5 100. BD*( 2) C 6- C 7 34.23 0.39 0.103 + 64. BD ( 2) C 4- C 5 117. BD*( 2) C 14- C 15 17.81 0.39 0.074 + 64. BD ( 2) C 4- C 5 135. RY ( 4) C 3 0.80 1.24 0.028 + 64. BD ( 2) C 4- C 5 146. RY ( 3) C 6 0.60 1.31 0.025 + 65. BD ( 1) C 4- H 17 89. BD*( 1) C 2- C 3 2.74 1.23 0.052 + 65. BD ( 1) C 4- H 17 92. BD*( 1) C 3- C 4 0.96 1.25 0.031 + 65. BD ( 1) C 4- H 17 94. BD*( 1) C 4- C 5 1.13 1.27 0.034 + 65. BD ( 1) C 4- H 17 97. BD*( 1) C 5- C 6 3.17 1.23 0.056 + 65. BD ( 1) C 4- H 17 132. RY ( 1) C 3 1.37 1.93 0.046 + 65. BD ( 1) C 4- H 17 141. RY ( 2) C 5 1.87 2.09 0.056 + 66. BD ( 1) C 5- C 6 94. BD*( 1) C 4- C 5 4.25 1.37 0.068 + 66. BD ( 1) C 5- C 6 96. BD*( 1) C 4- H 17 1.98 1.25 0.044 + 66. BD ( 1) C 5- C 6 98. BD*( 1) C 5- C 15 2.61 1.26 0.051 + 66. BD ( 1) C 5- C 6 99. BD*( 1) C 6- C 7 3.96 1.37 0.066 + 66. BD ( 1) C 5- C 6 101. BD*( 1) C 6- C 8 1.76 1.17 0.040 + 66. BD ( 1) C 5- C 6 102. BD*( 1) C 7- H 18 2.10 1.25 0.046 + 66. BD ( 1) C 5- C 6 103. BD*( 1) C 8- C 9 0.86 1.17 0.028 + 66. BD ( 1) C 5- C 6 116. BD*( 1) C 14- C 15 2.63 1.37 0.054 + 66. BD ( 1) C 5- C 6 136. RY ( 1) C 4 0.82 2.08 0.037 + 66. BD ( 1) C 5- C 6 137. RY ( 2) C 4 1.48 1.68 0.044 + 66. BD ( 1) C 5- C 6 149. RY ( 2) C 7 2.22 1.71 0.055 + 66. BD ( 1) C 5- C 6 153. RY ( 2) C 8 0.75 1.62 0.031 + 66. BD ( 1) C 5- C 6 185. RY ( 1) C 15 1.90 2.13 0.057 + 67. BD ( 1) C 5- C 15 92. BD*( 1) C 3- C 4 1.06 1.32 0.034 + 67. BD ( 1) C 5- C 15 94. BD*( 1) C 4- C 5 3.69 1.34 0.063 + 67. BD ( 1) C 5- C 15 97. BD*( 1) C 5- C 6 2.45 1.31 0.050 + 67. BD ( 1) C 5- C 15 99. BD*( 1) C 6- C 7 2.15 1.34 0.048 + 67. BD ( 1) C 5- C 15 101. BD*( 1) C 6- C 8 0.67 1.14 0.025 + 67. BD ( 1) C 5- C 15 103. BD*( 1) C 8- C 9 0.67 1.14 0.025 + 67. BD ( 1) C 5- C 15 106. BD*( 1) C 9- C 10 2.15 1.34 0.048 + 67. BD ( 1) C 5- C 15 108. BD*( 1) C 9- C 15 2.45 1.31 0.051 + 67. BD ( 1) C 5- C 15 114. BD*( 1) C 13- C 14 1.06 1.32 0.033 + 67. BD ( 1) C 5- C 15 116. BD*( 1) C 14- C 15 3.69 1.34 0.063 + 67. BD ( 1) C 5- C 15 136. RY ( 1) C 4 1.90 2.06 0.056 + 67. BD ( 1) C 5- C 15 144. RY ( 1) C 6 1.58 2.21 0.053 + 67. BD ( 1) C 5- C 15 156. RY ( 1) C 9 1.59 2.20 0.053 + 67. BD ( 1) C 5- C 15 181. RY ( 1) C 14 1.90 2.06 0.056 + 68. BD ( 1) C 6- C 7 88. BD*( 1)Br 1- C 2 3.53 0.89 0.050 + 68. BD ( 1) C 6- C 7 91. BD*( 1) C 2- C 7 3.25 1.36 0.059 + 68. BD ( 1) C 6- C 7 97. BD*( 1) C 5- C 6 4.10 1.36 0.067 + 68. BD ( 1) C 6- C 7 98. BD*( 1) C 5- C 15 1.24 1.29 0.036 + 68. BD ( 1) C 6- C 7 101. BD*( 1) C 6- C 8 2.56 1.19 0.049 + 68. BD ( 1) C 6- C 7 102. BD*( 1) C 7- H 18 2.00 1.27 0.045 + 68. BD ( 1) C 6- C 7 128. RY ( 1) C 2 2.03 1.80 0.054 + 68. BD ( 1) C 6- C 7 129. RY ( 2) C 2 0.80 2.07 0.036 + 68. BD ( 1) C 6- C 7 140. RY ( 1) C 5 0.80 2.16 0.037 + 68. BD ( 1) C 6- C 7 141. RY ( 2) C 5 1.18 2.22 0.046 + 68. BD ( 1) C 6- C 7 152. RY ( 1) C 8 0.83 1.66 0.033 + 69. BD ( 2) C 6- C 7 90. BD*( 2) C 2- C 3 36.24 0.37 0.103 + 69. BD ( 2) C 6- C 7 95. BD*( 2) C 4- C 5 32.36 0.39 0.101 + 69. BD ( 2) C 6- C 7 104. BD*( 1) C 8- H 19 2.04 0.84 0.037 + 69. BD ( 2) C 6- C 7 105. BD*( 1) C 8- H 20 2.04 0.84 0.037 + 69. BD ( 2) C 6- C 7 130. RY ( 3) C 2 0.52 1.27 0.023 + 69. BD ( 2) C 6- C 7 143. RY ( 4) C 5 0.63 1.32 0.026 + 70. BD ( 1) C 6- C 8 91. BD*( 1) C 2- C 7 1.45 1.28 0.038 + 70. BD ( 1) C 6- C 8 94. BD*( 1) C 4- C 5 2.52 1.32 0.051 + 70. BD ( 1) C 6- C 8 97. BD*( 1) C 5- C 6 1.78 1.28 0.043 + 70. BD ( 1) C 6- C 8 98. BD*( 1) C 5- C 15 0.83 1.21 0.028 + 70. BD ( 1) C 6- C 8 99. BD*( 1) C 6- C 7 2.66 1.32 0.053 + 70. BD ( 1) C 6- C 8 103. BD*( 1) C 8- C 9 1.07 1.12 0.031 + 70. BD ( 1) C 6- C 8 104. BD*( 1) C 8- H 19 0.80 1.15 0.027 + 70. BD ( 1) C 6- C 8 105. BD*( 1) C 8- H 20 0.80 1.15 0.027 + 70. BD ( 1) C 6- C 8 106. BD*( 1) C 9- C 10 2.76 1.32 0.054 + 70. BD ( 1) C 6- C 8 108. BD*( 1) C 9- C 15 0.71 1.29 0.027 + 70. BD ( 1) C 6- C 8 141. RY ( 2) C 5 1.35 2.14 0.048 + 70. BD ( 1) C 6- C 8 148. RY ( 1) C 7 1.89 1.95 0.054 + 70. BD ( 1) C 6- C 8 157. RY ( 2) C 9 0.76 1.93 0.034 + 71. BD ( 1) C 7- H 18 88. BD*( 1)Br 1- C 2 0.81 0.76 0.022 + 71. BD ( 1) C 7- H 18 89. BD*( 1) C 2- C 3 2.59 1.23 0.050 + 71. BD ( 1) C 7- H 18 91. BD*( 1) C 2- C 7 0.99 1.23 0.031 + 71. BD ( 1) C 7- H 18 97. BD*( 1) C 5- C 6 2.99 1.23 0.054 + 71. BD ( 1) C 7- H 18 99. BD*( 1) C 6- C 7 1.32 1.27 0.037 + 71. BD ( 1) C 7- H 18 101. BD*( 1) C 6- C 8 0.53 1.07 0.021 + 71. BD ( 1) C 7- H 18 129. RY ( 2) C 2 1.69 1.95 0.051 + 71. BD ( 1) C 7- H 18 144. RY ( 1) C 6 1.90 2.13 0.057 + 72. BD ( 1) C 8- C 9 97. BD*( 1) C 5- C 6 0.71 1.28 0.027 + 72. BD ( 1) C 8- C 9 98. BD*( 1) C 5- C 15 0.83 1.21 0.028 + 72. BD ( 1) C 8- C 9 99. BD*( 1) C 6- C 7 2.76 1.32 0.054 + 72. BD ( 1) C 8- C 9 101. BD*( 1) C 6- C 8 1.07 1.12 0.031 + 72. BD ( 1) C 8- C 9 104. BD*( 1) C 8- H 19 0.80 1.15 0.027 + 72. BD ( 1) C 8- C 9 105. BD*( 1) C 8- H 20 0.80 1.15 0.027 + 72. BD ( 1) C 8- C 9 106. BD*( 1) C 9- C 10 2.65 1.32 0.053 + 72. BD ( 1) C 8- C 9 108. BD*( 1) C 9- C 15 1.77 1.29 0.043 + 72. BD ( 1) C 8- C 9 109. BD*( 1) C 10- C 11 1.47 1.28 0.039 + 72. BD ( 1) C 8- C 9 116. BD*( 1) C 14- C 15 2.50 1.32 0.051 + 72. BD ( 1) C 8- C 9 145. RY ( 2) C 6 0.76 1.92 0.034 + 72. BD ( 1) C 8- C 9 160. RY ( 1) C 10 2.00 1.95 0.056 + 72. BD ( 1) C 8- C 9 186. RY ( 2) C 15 1.34 2.14 0.048 + 73. BD ( 1) C 8- H 19 97. BD*( 1) C 5- C 6 0.58 1.22 0.024 + 73. BD ( 1) C 8- H 19 100. BD*( 2) C 6- C 7 4.46 0.64 0.048 + 73. BD ( 1) C 8- H 19 101. BD*( 1) C 6- C 8 0.56 1.06 0.022 + 73. BD ( 1) C 8- H 19 103. BD*( 1) C 8- C 9 0.56 1.06 0.022 + 73. BD ( 1) C 8- H 19 107. BD*( 2) C 9- C 10 4.42 0.64 0.048 + 73. BD ( 1) C 8- H 19 108. BD*( 1) C 9- C 15 0.58 1.22 0.024 + 73. BD ( 1) C 8- H 19 146. RY ( 3) C 6 0.67 1.57 0.029 + 73. BD ( 1) C 8- H 19 158. RY ( 3) C 9 0.67 1.57 0.029 + 74. BD ( 1) C 8- H 20 97. BD*( 1) C 5- C 6 0.58 1.22 0.024 + 74. BD ( 1) C 8- H 20 100. BD*( 2) C 6- C 7 4.46 0.64 0.048 + 74. BD ( 1) C 8- H 20 101. BD*( 1) C 6- C 8 0.56 1.06 0.022 + 74. BD ( 1) C 8- H 20 103. BD*( 1) C 8- C 9 0.56 1.06 0.022 + 74. BD ( 1) C 8- H 20 107. BD*( 2) C 9- C 10 4.42 0.64 0.048 + 74. BD ( 1) C 8- H 20 108. BD*( 1) C 9- C 15 0.58 1.22 0.024 + 74. BD ( 1) C 8- H 20 146. RY ( 3) C 6 0.67 1.57 0.029 + 74. BD ( 1) C 8- H 20 158. RY ( 3) C 9 0.67 1.57 0.029 + 75. BD ( 1) C 9- C 10 98. BD*( 1) C 5- C 15 1.25 1.29 0.036 + 75. BD ( 1) C 9- C 10 103. BD*( 1) C 8- C 9 2.59 1.19 0.050 + 75. BD ( 1) C 9- C 10 108. BD*( 1) C 9- C 15 4.12 1.36 0.067 + 75. BD ( 1) C 9- C 10 109. BD*( 1) C 10- C 11 3.35 1.35 0.060 + 75. BD ( 1) C 9- C 10 110. BD*( 1) C 10- H 21 1.91 1.27 0.044 + 75. BD ( 1) C 9- C 10 111. BD*( 1) C 11- I 12 3.24 0.83 0.046 + 75. BD ( 1) C 9- C 10 152. RY ( 1) C 8 0.85 1.66 0.033 + 75. BD ( 1) C 9- C 10 164. RY ( 1) C 11 1.82 1.75 0.050 + 75. BD ( 1) C 9- C 10 165. RY ( 2) C 11 0.69 1.98 0.033 + 75. BD ( 1) C 9- C 10 185. RY ( 1) C 15 0.78 2.15 0.037 + 75. BD ( 1) C 9- C 10 186. RY ( 2) C 15 1.24 2.22 0.047 + 76. BD ( 2) C 9- C 10 104. BD*( 1) C 8- H 19 2.05 0.84 0.037 + 76. BD ( 2) C 9- C 10 105. BD*( 1) C 8- H 20 2.05 0.84 0.037 + 76. BD ( 2) C 9- C 10 113. BD*( 2) C 11- C 13 35.39 0.37 0.102 + 76. BD ( 2) C 9- C 10 117. BD*( 2) C 14- C 15 32.80 0.39 0.101 + 76. BD ( 2) C 9- C 10 166. RY ( 3) C 11 0.56 1.26 0.024 + 76. BD ( 2) C 9- C 10 188. RY ( 4) C 15 0.63 1.32 0.026 + 77. BD ( 1) C 9- C 15 94. BD*( 1) C 4- C 5 2.63 1.37 0.054 + 77. BD ( 1) C 9- C 15 98. BD*( 1) C 5- C 15 2.61 1.26 0.051 + 77. BD ( 1) C 9- C 15 101. BD*( 1) C 6- C 8 0.86 1.17 0.028 + 77. BD ( 1) C 9- C 15 103. BD*( 1) C 8- C 9 1.75 1.17 0.040 + 77. BD ( 1) C 9- C 15 106. BD*( 1) C 9- C 10 3.97 1.37 0.066 + 77. BD ( 1) C 9- C 15 110. BD*( 1) C 10- H 21 2.03 1.25 0.045 + 77. BD ( 1) C 9- C 15 116. BD*( 1) C 14- C 15 4.28 1.37 0.068 + 77. BD ( 1) C 9- C 15 118. BD*( 1) C 14- H 23 2.00 1.25 0.045 + 77. BD ( 1) C 9- C 15 140. RY ( 1) C 5 1.89 2.13 0.057 + 77. BD ( 1) C 9- C 15 153. RY ( 2) C 8 0.72 1.62 0.031 + 77. BD ( 1) C 9- C 15 161. RY ( 2) C 10 2.13 1.69 0.054 + 77. BD ( 1) C 9- C 15 181. RY ( 1) C 14 0.82 2.08 0.037 + 77. BD ( 1) C 9- C 15 182. RY ( 2) C 14 1.49 1.68 0.045 + 78. BD ( 1) C 10- C 11 103. BD*( 1) C 8- C 9 3.05 1.20 0.054 + 78. BD ( 1) C 10- C 11 106. BD*( 1) C 9- C 10 3.18 1.41 0.060 + 78. BD ( 1) C 10- C 11 110. BD*( 1) C 10- H 21 1.93 1.28 0.044 + 78. BD ( 1) C 10- C 11 112. BD*( 1) C 11- C 13 3.50 1.37 0.062 + 78. BD ( 1) C 10- C 11 115. BD*( 1) C 13- H 22 1.68 1.29 0.042 + 78. BD ( 1) C 10- C 11 156. RY ( 1) C 9 0.73 2.27 0.036 + 78. BD ( 1) C 10- C 11 157. RY ( 2) C 9 2.28 2.01 0.060 + 78. BD ( 1) C 10- C 11 177. RY ( 1) C 13 1.02 2.06 0.041 + 78. BD ( 1) C 10- C 11 178. RY ( 2) C 13 1.11 1.73 0.039 + 79. BD ( 1) C 10- H 21 103. BD*( 1) C 8- C 9 0.53 1.07 0.021 + 79. BD ( 1) C 10- H 21 106. BD*( 1) C 9- C 10 1.28 1.27 0.036 + 79. BD ( 1) C 10- H 21 108. BD*( 1) C 9- C 15 3.05 1.24 0.055 + 79. BD ( 1) C 10- H 21 109. BD*( 1) C 10- C 11 0.98 1.23 0.031 + 79. BD ( 1) C 10- H 21 112. BD*( 1) C 11- C 13 2.42 1.23 0.049 + 79. BD ( 1) C 10- H 21 156. RY ( 1) C 9 1.94 2.13 0.057 + 79. BD ( 1) C 10- H 21 165. RY ( 2) C 11 1.55 1.86 0.048 + 80. BD ( 1) C 11- I 12 106. BD*( 1) C 9- C 10 2.87 1.25 0.053 + 80. BD ( 1) C 11- I 12 114. BD*( 1) C 13- C 14 2.92 1.23 0.054 + 80. BD ( 1) C 11- I 12 160. RY ( 1) C 10 2.92 1.88 0.066 + 80. BD ( 1) C 11- I 12 177. RY ( 1) C 13 3.04 1.90 0.068 + 81. BD ( 1) C 11- C 13 109. BD*( 1) C 10- C 11 3.55 1.37 0.062 + 81. BD ( 1) C 11- C 13 110. BD*( 1) C 10- H 21 1.81 1.28 0.043 + 81. BD ( 1) C 11- C 13 114. BD*( 1) C 13- C 14 2.60 1.39 0.054 + 81. BD ( 1) C 11- C 13 115. BD*( 1) C 13- H 22 1.89 1.29 0.044 + 81. BD ( 1) C 11- C 13 118. BD*( 1) C 14- H 23 1.52 1.29 0.040 + 81. BD ( 1) C 11- C 13 160. RY ( 1) C 10 1.14 2.04 0.043 + 81. BD ( 1) C 11- C 13 161. RY ( 2) C 10 0.88 1.73 0.035 + 81. BD ( 1) C 11- C 13 181. RY ( 1) C 14 1.01 2.12 0.041 + 81. BD ( 1) C 11- C 13 182. RY ( 2) C 14 1.66 1.72 0.048 + 82. BD ( 2) C 11- C 13 107. BD*( 2) C 9- C 10 32.00 0.40 0.102 + 82. BD ( 2) C 11- C 13 117. BD*( 2) C 14- C 15 31.38 0.40 0.100 + 82. BD ( 2) C 11- C 13 163. RY ( 4) C 10 1.17 1.26 0.034 + 82. BD ( 2) C 11- C 13 168. RY ( 1) I 12 1.26 1.00 0.032 + 82. BD ( 2) C 11- C 13 184. RY ( 4) C 14 0.78 1.26 0.028 + 83. BD ( 1) C 13- C 14 98. BD*( 1) C 5- C 15 3.37 1.28 0.059 + 83. BD ( 1) C 13- C 14 111. BD*( 1) C 11- I 12 3.34 0.83 0.047 + 83. BD ( 1) C 13- C 14 112. BD*( 1) C 11- C 13 3.06 1.35 0.057 + 83. BD ( 1) C 13- C 14 115. BD*( 1) C 13- H 22 1.51 1.27 0.039 + 83. BD ( 1) C 13- C 14 116. BD*( 1) C 14- C 15 3.16 1.38 0.059 + 83. BD ( 1) C 13- C 14 118. BD*( 1) C 14- H 23 1.53 1.27 0.039 + 83. BD ( 1) C 13- C 14 164. RY ( 1) C 11 1.56 1.74 0.047 + 83. BD ( 1) C 13- C 14 165. RY ( 2) C 11 0.84 1.98 0.036 + 83. BD ( 1) C 13- C 14 185. RY ( 1) C 15 2.41 2.14 0.064 + 83. BD ( 1) C 13- C 14 186. RY ( 2) C 15 0.69 2.21 0.035 + 84. BD ( 1) C 13- H 22 109. BD*( 1) C 10- C 11 2.57 1.23 0.050 + 84. BD ( 1) C 13- H 22 112. BD*( 1) C 11- C 13 0.94 1.23 0.030 + 84. BD ( 1) C 13- H 22 114. BD*( 1) C 13- C 14 0.99 1.25 0.031 + 84. BD ( 1) C 13- H 22 116. BD*( 1) C 14- C 15 2.62 1.27 0.051 + 84. BD ( 1) C 13- H 22 165. RY ( 2) C 11 1.43 1.86 0.046 + 84. BD ( 1) C 13- H 22 181. RY ( 1) C 14 1.39 1.98 0.047 + 85. BD ( 1) C 14- C 15 98. BD*( 1) C 5- C 15 4.02 1.28 0.064 + 85. BD ( 1) C 14- C 15 103. BD*( 1) C 8- C 9 1.38 1.19 0.036 + 85. BD ( 1) C 14- C 15 108. BD*( 1) C 9- C 15 4.45 1.35 0.069 + 85. BD ( 1) C 14- C 15 114. BD*( 1) C 13- C 14 2.85 1.37 0.056 + 85. BD ( 1) C 14- C 15 115. BD*( 1) C 13- H 22 1.56 1.27 0.040 + 85. BD ( 1) C 14- C 15 118. BD*( 1) C 14- H 23 1.75 1.27 0.042 + 85. BD ( 1) C 14- C 15 140. RY ( 1) C 5 1.43 2.15 0.049 + 85. BD ( 1) C 14- C 15 141. RY ( 2) C 5 0.64 2.21 0.033 + 85. BD ( 1) C 14- C 15 156. RY ( 1) C 9 1.02 2.25 0.043 + 85. BD ( 1) C 14- C 15 157. RY ( 2) C 9 0.78 1.99 0.035 + 85. BD ( 1) C 14- C 15 177. RY ( 1) C 13 0.74 2.04 0.035 + 85. BD ( 1) C 14- C 15 178. RY ( 2) C 13 2.01 1.71 0.052 + 86. BD ( 2) C 14- C 15 95. BD*( 2) C 4- C 5 17.56 0.38 0.073 + 86. BD ( 2) C 14- C 15 107. BD*( 2) C 9- C 10 33.82 0.39 0.102 + 86. BD ( 2) C 14- C 15 113. BD*( 2) C 11- C 13 39.45 0.36 0.106 + 86. BD ( 2) C 14- C 15 158. RY ( 3) C 9 0.60 1.31 0.025 + 86. BD ( 2) C 14- C 15 180. RY ( 4) C 13 0.79 1.24 0.028 + 87. BD ( 1) C 14- H 23 108. BD*( 1) C 9- C 15 3.15 1.23 0.056 + 87. BD ( 1) C 14- H 23 112. BD*( 1) C 11- C 13 2.77 1.23 0.052 + 87. BD ( 1) C 14- H 23 114. BD*( 1) C 13- C 14 0.95 1.25 0.031 + 87. BD ( 1) C 14- H 23 116. BD*( 1) C 14- C 15 1.13 1.27 0.034 + 87. BD ( 1) C 14- H 23 177. RY ( 1) C 13 1.40 1.92 0.046 + 87. BD ( 1) C 14- H 23 186. RY ( 2) C 15 1.87 2.09 0.056 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C13H8IBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.51773 + 2. CR ( 2)Br 1 2.00000 -451.31358 + 3. CR ( 3)Br 1 1.99999 -79.79271 + 4. CR ( 4)Br 1 2.00000 -7.17141 + 5. CR ( 5)Br 1 1.99999 -55.67633 + 6. CR ( 6)Br 1 2.00000 -7.15790 + 7. CR ( 7)Br 1 1.99999 -55.67298 + 8. CR ( 8)Br 1 2.00000 -7.15743 + 9. CR ( 9)Br 1 2.00000 -55.67282 + 10. CR (10)Br 1 1.99965 -2.77420 + 11. CR (11)Br 1 1.99988 -2.77387 + 12. CR (12)Br 1 1.99999 -2.76329 + 13. CR (13)Br 1 1.99946 -2.77437 121(g) + 14. CR (14)Br 1 1.99980 -2.76676 + 15. CR ( 1) C 2 1.99989 -10.29786 + 16. CR ( 1) C 3 1.99986 -10.25156 + 17. CR ( 1) C 4 1.99983 -10.25240 + 18. CR ( 1) C 5 1.99987 -10.25619 + 19. CR ( 1) C 6 1.99991 -10.25964 + 20. CR ( 1) C 7 1.99984 -10.25337 + 21. CR ( 1) C 8 1.99975 -10.25709 154(g) + 22. CR ( 1) C 9 1.99991 -10.25870 + 23. CR ( 1) C 10 1.99984 -10.25389 + 24. CR ( 1) C 11 1.99987 -10.28968 + 25. CR ( 1) I 12 2.00000 -348.06056 + 26. CR ( 2) I 12 2.00000 -817.40335 + 27. CR ( 3) I 12 2.00000 -80.65633 + 28. CR ( 4) I 12 1.99999 -131.48085 + 29. CR ( 5) I 12 2.00000 -8.53531 + 30. CR ( 6) I 12 2.00000 -102.02887 + 31. CR ( 7) I 12 1.99999 -89.97321 + 32. CR ( 8) I 12 2.00000 -8.52161 + 33. CR ( 9) I 12 2.00000 -102.02478 + 34. CR (10) I 12 2.00000 -89.97076 + 35. CR (11) I 12 2.00000 -8.52109 + 36. CR (12) I 12 2.00000 -102.02467 + 37. CR (13) I 12 2.00000 -89.97069 + 38. CR (14) I 12 2.00000 -16.86926 + 39. CR (15) I 12 1.99983 -8.31668 164(v) + 40. CR (16) I 12 2.00000 -16.86913 + 41. CR (17) I 12 1.99994 -8.31620 + 42. CR (18) I 12 2.00000 -16.86415 + 43. CR (19) I 12 2.00000 -8.30598 + 44. CR (20) I 12 1.99999 -16.86927 171(g) + 45. CR (21) I 12 1.99970 -8.31679 171(g) + 46. CR (22) I 12 2.00000 -16.86575 + 47. CR (23) I 12 1.99989 -8.30937 + 48. CR ( 1) C 13 1.99987 -10.25209 + 49. CR ( 1) C 14 1.99983 -10.25148 + 50. CR ( 1) C 15 1.99987 -10.25645 + 51. LP ( 1)Br 1 1.99726 -0.75981 129(v) + 52. LP ( 2)Br 1 1.98178 -0.36363 89(v),91(v),128(v) + 53. LP ( 3)Br 1 1.94410 -0.35875 90(v) + 54. LP ( 1) I 12 1.99820 -0.66746 + 55. LP ( 2) I 12 1.98625 -0.33635 112(v),109(v),164(v) + 56. LP ( 3) I 12 1.95743 -0.33206 113(v) + 57. BD ( 1)Br 1- C 2 1.98750 -0.63332 132(v),148(v),92(v),99(v) + 58. BD ( 1) C 2- C 3 1.98070 -0.72433 91(g),92(g),93(g),102(v) + 137(v),96(v),148(v),136(v) + 149(v) + 59. BD ( 2) C 2- C 3 1.68137 -0.33375 95(v),100(v),119(v),151(v) + 139(v) + 60. BD ( 1) C 2- C 7 1.97921 -0.72275 89(g),99(g),101(v),145(v) + 102(g),93(v),132(v),133(v) + 144(v) + 61. BD ( 1) C 3- C 4 1.97361 -0.70013 88(v),98(v),94(g),89(g) + 140(v),128(v),93(g),96(g) + 129(v),141(v) + 62. BD ( 1) C 3- H 16 1.98221 -0.58244 91(v),94(v),129(v),136(v) + 92(g),89(g),88(v) + 63. BD ( 1) C 4- C 5 1.97482 -0.70235 97(g),98(g),92(g),133(v) + 96(g),93(v),185(v),101(v) + 144(v),145(v),186(v),132(v) + 64. BD ( 2) C 4- C 5 1.63612 -0.31515 90(v),100(v),117(v),135(v) + 146(v) + 65. BD ( 1) C 4- H 17 1.98241 -0.58399 97(v),89(v),141(v),132(v) + 94(g),92(g) + 66. BD ( 1) C 5- C 6 1.96621 -0.68285 94(g),99(g),116(v),98(g) + 149(v),102(v),96(v),185(v) + 101(g),137(v),103(v),136(v) + 153(v) + 67. BD ( 1) C 5- C 15 1.96893 -0.65626 94(g),116(g),97(g),108(g) + 106(v),99(v),181(v),136(v) + 156(v),144(v),92(v),114(v) + 103(v),101(v) + 68. BD ( 1) C 6- C 7 1.97108 -0.70822 97(g),88(v),91(g),101(g) + 128(v),102(g),98(v),141(v) + 152(v),129(v),140(v) + 69. BD ( 2) C 6- C 7 1.66502 -0.32207 90(v),95(v),104(v),105(v) + 143(v),130(v) + 70. BD ( 1) C 6- C 8 1.97656 -0.63513 106(v),99(g),94(v),148(v) + 97(g),91(v),141(v),103(g) + 98(v),104(g),105(g),157(v) + 108(v) + 71. BD ( 1) C 7- H 18 1.98140 -0.58431 97(v),89(v),144(v),129(v) + 99(g),91(g),88(v),101(v) + 72. BD ( 1) C 8- C 9 1.97646 -0.63466 99(v),106(g),116(v),160(v) + 108(g),109(v),186(v),101(g) + 98(v),104(g),105(g),145(v) + 97(v) + 73. BD ( 1) C 8- H 19 1.96666 -0.57156 100(v),107(v),158(v),146(v) + 97(v),108(v),103(g),101(g) + 74. BD ( 1) C 8- H 20 1.96666 -0.57156 100(v),107(v),158(v),146(v) + 97(v),108(v),103(g),101(g) + 75. BD ( 1) C 9- C 10 1.97125 -0.70806 108(g),109(g),111(v),103(g) + 110(g),164(v),98(v),186(v) + 152(v),185(v),165(v) + 76. BD ( 2) C 9- C 10 1.66385 -0.32161 113(v),117(v),104(v),105(v) + 188(v),166(v) + 77. BD ( 1) C 9- C 15 1.96615 -0.68276 116(g),106(g),94(v),98(g) + 161(v),110(v),118(v),140(v) + 103(g),182(v),101(v),181(v) + 153(v) + 78. BD ( 1) C 10- C 11 1.97928 -0.71903 112(g),106(g),103(v),157(v) + 110(g),115(v),178(v),177(v) + 156(v) + 79. BD ( 1) C 10- H 21 1.98272 -0.58455 108(v),112(v),156(v),165(v) + 106(g),109(g),103(v) + 80. BD ( 1) C 11- I 12 1.98362 -0.56480 177(v),114(v),160(v),106(v) + 81. BD ( 1) C 11- C 13 1.98079 -0.72065 109(g),114(g),115(g),110(v) + 182(v),118(v),160(v),181(v) + 161(v) + 82. BD ( 2) C 11- C 13 1.68411 -0.33190 107(v),117(v),168(v),163(v) + 184(v) + 83. BD ( 1) C 13- C 14 1.97377 -0.69975 98(v),111(v),116(g),112(g) + 185(v),164(v),118(g),115(g) + 165(v),186(v) + 84. BD ( 1) C 13- H 22 1.98354 -0.58272 116(v),109(v),165(v),181(v) + 114(g),112(g) + 85. BD ( 1) C 14- C 15 1.97480 -0.70227 108(g),98(g),114(g),178(v) + 118(g),115(v),140(v),103(v) + 156(v),157(v),177(v),141(v) + 86. BD ( 2) C 14- C 15 1.63451 -0.31481 113(v),107(v),95(v),180(v) + 158(v) + 87. BD ( 1) C 14- H 23 1.98230 -0.58355 108(v),112(v),186(v),177(v) + 116(g),114(g) + ------ non-Lewis ---------------------------------- + 88. BD*( 1)Br 1- C 2 0.02367 0.17883 + 89. BD*( 1) C 2- C 3 0.02178 0.64806 + 90. BD*( 2) C 2- C 3 0.39303 0.04530 + 91. BD*( 1) C 2- C 7 0.02158 0.64783 + 92. BD*( 1) C 3- C 4 0.01501 0.66743 + 93. BD*( 1) C 3- H 16 0.01083 0.57347 + 94. BD*( 1) C 4- C 5 0.02227 0.68250 + 95. BD*( 2) C 4- C 5 0.36916 0.06978 + 96. BD*( 1) C 4- H 17 0.01136 0.56561 + 97. BD*( 1) C 5- C 6 0.02559 0.64985 + 98. BD*( 1) C 5- C 15 0.02993 0.57815 + 99. BD*( 1) C 6- C 7 0.02165 0.68734 + 100. BD*( 2) C 6- C 7 0.32544 0.07208 + 101. BD*( 1) C 6- C 8 0.01789 0.48455 + 102. BD*( 1) C 7- H 18 0.01239 0.56545 + 103. BD*( 1) C 8- C 9 0.01795 0.48447 + 104. BD*( 1) C 8- H 19 0.01081 0.51793 + 105. BD*( 1) C 8- H 20 0.01081 0.51793 + 106. BD*( 1) C 9- C 10 0.02222 0.68748 + 107. BD*( 2) C 9- C 10 0.32336 0.07259 + 108. BD*( 1) C 9- C 15 0.02569 0.65094 + 109. BD*( 1) C 10- C 11 0.01975 0.64550 + 110. BD*( 1) C 10- H 21 0.01280 0.56384 + 111. BD*( 1) C 11- I 12 0.02130 0.12586 + 112. BD*( 1) C 11- C 13 0.01993 0.64600 + 113. BD*( 2) C 11- C 13 0.38727 0.04579 + 114. BD*( 1) C 13- C 14 0.01562 0.66693 + 115. BD*( 1) C 13- H 22 0.01122 0.57204 + 116. BD*( 1) C 14- C 15 0.02235 0.68367 + 117. BD*( 2) C 14- C 15 0.36734 0.07045 + 118. BD*( 1) C 14- H 23 0.01138 0.56559 + 119. RY ( 1)Br 1 0.00208 0.68038 + 120. RY ( 2)Br 1 0.00096 0.74565 + 121. RY ( 3)Br 1 0.00059 1.12581 + 122. RY ( 4)Br 1 0.00024 0.81106 + 123. RY ( 5)Br 1 0.00010 0.93744 + 124. RY ( 6)Br 1 0.00004 0.64636 + 125. RY ( 7)Br 1 0.00003 0.67338 + 126. RY ( 8)Br 1 0.00002 0.76625 + 127. RY ( 9)Br 1 0.00001 0.71691 + 128. RY ( 1) C 2 0.00644 1.09393 + 129. RY ( 2) C 2 0.00509 1.36300 + 130. RY ( 3) C 2 0.00079 0.94471 + 131. RY ( 4) C 2 0.00035 0.71481 + 132. RY ( 1) C 3 0.00536 1.34869 + 133. RY ( 2) C 3 0.00336 1.02270 + 134. RY ( 3) C 3 0.00044 0.72577 + 135. RY ( 4) C 3 0.00034 0.92912 + 136. RY ( 1) C 4 0.00438 1.40177 + 137. RY ( 2) C 4 0.00341 0.99496 + 138. RY ( 3) C 4 0.00031 0.73650 + 139. RY ( 4) C 4 0.00023 0.93160 + 140. RY ( 1) C 5 0.00499 1.44701 + 141. RY ( 2) C 5 0.00445 1.50970 + 142. RY ( 3) C 5 0.00070 0.76000 + 143. RY ( 4) C 5 0.00022 0.99994 + 144. RY ( 1) C 6 0.00423 1.54888 + 145. RY ( 2) C 6 0.00342 1.28840 + 146. RY ( 3) C 6 0.00098 0.99514 + 147. RY ( 4) C 6 0.00066 0.77148 + 148. RY ( 1) C 7 0.00564 1.31842 + 149. RY ( 2) C 7 0.00367 1.02844 + 150. RY ( 3) C 7 0.00057 0.72506 + 151. RY ( 4) C 7 0.00028 0.93176 + 152. RY ( 1) C 8 0.00211 0.95483 + 153. RY ( 2) C 8 0.00182 0.93980 + 154. RY ( 3) C 8 0.00038 1.19510 + 155. RY ( 4) C 8 0.00020 1.09098 + 156. RY ( 1) C 9 0.00431 1.54668 + 157. RY ( 2) C 9 0.00343 1.29026 + 158. RY ( 3) C 9 0.00099 0.99576 + 159. RY ( 4) C 9 0.00067 0.77033 + 160. RY ( 1) C 10 0.00605 1.31707 + 161. RY ( 2) C 10 0.00366 1.00739 + 162. RY ( 3) C 10 0.00058 0.72552 + 163. RY ( 4) C 10 0.00028 0.93092 + 164. RY ( 1) C 11 0.00566 1.04467 + 165. RY ( 2) C 11 0.00440 1.27658 + 166. RY ( 3) C 11 0.00061 0.93815 + 167. RY ( 4) C 11 0.00028 0.75100 + 168. RY ( 1) I 12 0.00184 0.66919 + 169. RY ( 2) I 12 0.00073 0.62738 + 170. RY ( 3) I 12 0.00043 0.58142 + 171. RY ( 4) I 12 0.00021 1.10555 + 172. RY ( 5) I 12 0.00004 0.73401 + 173. RY ( 6) I 12 0.00003 0.69283 + 174. RY ( 7) I 12 0.00003 0.65323 + 175. RY ( 8) I 12 0.00001 0.55297 + 176. RY ( 9) I 12 0.00001 0.53410 + 177. RY ( 1) C 13 0.00582 1.33872 + 178. RY ( 2) C 13 0.00333 1.01032 + 179. RY ( 3) C 13 0.00045 0.72574 + 180. RY ( 4) C 13 0.00034 0.92825 + 181. RY ( 1) C 14 0.00442 1.40158 + 182. RY ( 2) C 14 0.00342 0.99500 + 183. RY ( 3) C 14 0.00032 0.73587 + 184. RY ( 4) C 14 0.00023 0.93211 + 185. RY ( 1) C 15 0.00501 1.44401 + 186. RY ( 2) C 15 0.00451 1.50980 + 187. RY ( 3) C 15 0.00071 0.76000 + 188. RY ( 4) C 15 0.00021 0.99960 + 189. RY ( 1) H 16 0.00118 0.61184 + 190. RY ( 1) H 17 0.00079 0.63490 + 191. RY ( 1) H 18 0.00120 0.61586 + 192. RY ( 1) H 19 0.00087 0.60690 + 193. RY ( 1) H 20 0.00087 0.60690 + 194. RY ( 1) H 21 0.00108 0.61782 + 195. RY ( 1) H 22 0.00105 0.61356 + 196. RY ( 1) H 23 0.00079 0.63532 + ------------------------------- + Total Lewis 171.23885 ( 98.4131%) + Valence non-Lewis 2.62140 ( 1.5066%) + Rydberg non-Lewis 0.13975 ( 0.0803%) + ------------------------------- + Total unit 1 174.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 12 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 16 D 4 5 S 4 17 S 5 6 S 5 15 D 6 7 S 6 8 + S 7 18 S 8 9 S 8 19 S 8 20 D 9 10 S 9 15 S 10 11 S 10 21 S 11 12 + D 11 13 S 13 14 S 13 22 D 14 15 S 14 23 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.51773 1. CR ( 1)Br 1 + 2. 2.00000 -451.31358 2. CR ( 2)Br 1 + 3. 2.00000 -7.17141 4. CR ( 4)Br 1 + 4. 2.00000 -7.15790 6. CR ( 6)Br 1 + 5. 2.00000 -7.15743 8. CR ( 8)Br 1 + 6. 2.00000 -55.67282 9. CR ( 9)Br 1 + 7. 2.00000 -348.06056 25. CR ( 1) I 12 + 8. 2.00000 -817.40335 26. CR ( 2) I 12 + 9. 2.00000 -80.65633 27. CR ( 3) I 12 + 10. 2.00000 -102.02887 30. CR ( 6) I 12 + 11. 2.00000 -8.53531 29. CR ( 5) I 12 + 12. 2.00000 -8.52161 32. CR ( 8) I 12 + 13. 2.00000 -102.02478 33. CR ( 9) I 12 + 14. 2.00000 -8.52109 35. CR (11) I 12 + 15. 2.00000 -102.02467 36. CR (12) I 12 + 16. 2.00000 -89.97069 37. CR (13) I 12 + 17. 2.00000 -16.86913 40. CR (16) I 12 + 18. 2.00000 -16.86415 42. CR (18) I 12 + 19. 2.00000 -89.97076 34. CR (10) I 12 + 20. 2.00000 -16.86926 38. CR (14) I 12 + 21. 1.99999 -55.67298 7. CR ( 7)Br 1 + 22. 1.99999 -131.48085 28. CR ( 4) I 12 + 23. 2.00000 -8.30598 43. CR (19) I 12 + 24. 2.00000 -16.86575 46. CR (22) I 12 + 25. 1.99999 -79.79271 3. CR ( 3)Br 1 + 26. 1.99999 -2.76329 12. CR (12)Br 1 + 27. 1.99999 -89.97321 31. CR ( 7) I 12 + 28. 1.99999 -16.86927 44. CR (20) I 12 + 29. 1.99999 -55.67633 5. CR ( 5)Br 1 + 30. 1.99994 -8.31620 41. CR (17) I 12 + 31. 1.99991 -10.25870 22. CR ( 1) C 9 + 32. 1.99991 -10.25964 19. CR ( 1) C 6 + 33. 1.99989 -10.29786 15. CR ( 1) C 2 + 34. 1.99989 -8.30937 47. CR (23) I 12 + 35. 1.99988 -2.77387 11. CR (11)Br 1 + 36. 1.99987 -10.25619 18. CR ( 1) C 5 + 37. 1.99987 -10.25645 50. CR ( 1) C 15 + 38. 1.99987 -10.28968 24. CR ( 1) C 11 + 39. 1.99987 -10.25209 48. CR ( 1) C 13 + 40. 1.99986 -10.25156 16. CR ( 1) C 3 + 41. 1.99984 -10.25389 23. CR ( 1) C 10 + 42. 1.99984 -10.25337 20. CR ( 1) C 7 + 43. 1.99983 -10.25148 49. CR ( 1) C 14 + 44. 1.99983 -10.25240 17. CR ( 1) C 4 + 45. 1.99983 -8.31668 39. CR (15) I 12 + 46. 1.99980 -2.76676 14. CR (14)Br 1 + 47. 1.99975 -10.25709 21. CR ( 1) C 8 + 48. 1.99970 -8.31679 45. CR (21) I 12 + 49. 1.99965 -2.77420 10. CR (10)Br 1 + 50. 1.99946 -2.77437 13. CR (13)Br 1 + 51. 1.99820 -0.66746 54. LP ( 1) I 12 + 52. 1.99726 -0.75981 51. LP ( 1)Br 1 + 53. 1.98750 -0.63332 57. BD ( 1)Br 1- C 2 + 54. 1.98625 -0.33635 55. LP ( 2) I 12 + 55. 1.98362 -0.56480 80. BD ( 1) C 11- I 12 + 56. 1.98354 -0.58272 84. BD ( 1) C 13- H 22 + 57. 1.98272 -0.58455 79. BD ( 1) C 10- H 21 + 58. 1.98241 -0.58399 65. BD ( 1) C 4- H 17 + 59. 1.98230 -0.58355 87. BD ( 1) C 14- H 23 + 60. 1.98221 -0.58244 62. BD ( 1) C 3- H 16 + 61. 1.98178 -0.36363 52. LP ( 2)Br 1 + 62. 1.98140 -0.58431 71. BD ( 1) C 7- H 18 + 63. 1.98079 -0.72065 81. BD ( 1) C 11- C 13 + 64. 1.98070 -0.72433 58. BD ( 1) C 2- C 3 + 65. 1.97928 -0.71903 78. BD ( 1) C 10- C 11 + 66. 1.97921 -0.72275 60. BD ( 1) C 2- C 7 + 67. 1.97656 -0.63513 70. BD ( 1) C 6- C 8 + 68. 1.97646 -0.63466 72. BD ( 1) C 8- C 9 + 69. 1.97482 -0.70235 63. BD ( 1) C 4- C 5 + 70. 1.97480 -0.70227 85. BD ( 1) C 14- C 15 + 71. 1.97377 -0.69975 83. BD ( 1) C 13- C 14 + 72. 1.97361 -0.70013 61. BD ( 1) C 3- C 4 + 73. 1.97125 -0.70806 75. BD ( 1) C 9- C 10 + 74. 1.97108 -0.70822 68. BD ( 1) C 6- C 7 + 75. 1.96893 -0.65626 67. BD ( 1) C 5- C 15 + 76. 1.96666 -0.57156 73. BD ( 1) C 8- H 19 + 77. 1.96666 -0.57156 74. BD ( 1) C 8- H 20 + 78. 1.96621 -0.68285 66. BD ( 1) C 5- C 6 + 79. 1.96615 -0.68276 77. BD ( 1) C 9- C 15 + 80. 1.95743 -0.33206 56. LP ( 3) I 12 + 81. 1.94410 -0.35875 53. LP ( 3)Br 1 + 82. 1.68411 -0.33190 82. BD ( 2) C 11- C 13 + 83. 1.68137 -0.33375 59. BD ( 2) C 2- C 3 + 84. 1.66502 -0.32207 69. BD ( 2) C 6- C 7 + 85. 1.66385 -0.32161 76. BD ( 2) C 9- C 10 + 86. 1.63612 -0.31515 64. BD ( 2) C 4- C 5 + 87. 1.63451 -0.31481 86. BD ( 2) C 14- C 15 + 88. 0.39303 0.04530 90. BD*( 2) C 2- C 3 + 89. 0.38727 0.04579 113. BD*( 2) C 11- C 13 + 90. 0.36916 0.06978 95. BD*( 2) C 4- C 5 + 91. 0.36734 0.07045 117. BD*( 2) C 14- C 15 + 92. 0.32544 0.07208 100. BD*( 2) C 6- C 7 + 93. 0.32336 0.07259 107. BD*( 2) C 9- C 10 + 94. 0.02993 0.57815 98. BD*( 1) C 5- C 15 + 95. 0.02569 0.65094 108. BD*( 1) C 9- C 15 + 96. 0.02559 0.64985 97. BD*( 1) C 5- C 6 + 97. 0.02367 0.17883 88. BD*( 1)Br 1- C 2 + 98. 0.02235 0.68367 116. BD*( 1) C 14- C 15 + 99. 0.02227 0.68250 94. BD*( 1) C 4- C 5 + 100. 0.02222 0.68748 106. BD*( 1) C 9- C 10 + 101. 0.02178 0.64806 89. BD*( 1) C 2- C 3 + 102. 0.02165 0.68734 99. BD*( 1) C 6- C 7 + 103. 0.02158 0.64783 91. BD*( 1) C 2- C 7 + 104. 0.02130 0.12586 111. BD*( 1) C 11- I 12 + 105. 0.01993 0.64600 112. BD*( 1) C 11- C 13 + 106. 0.01975 0.64550 109. BD*( 1) C 10- C 11 + 107. 0.01795 0.48447 103. BD*( 1) C 8- C 9 + 108. 0.01789 0.48455 101. BD*( 1) C 6- C 8 + 109. 0.01562 0.66693 114. BD*( 1) C 13- C 14 + 110. 0.01501 0.66743 92. BD*( 1) C 3- C 4 + 111. 0.01280 0.56384 110. BD*( 1) C 10- H 21 + 112. 0.01239 0.56545 102. BD*( 1) C 7- H 18 + 113. 0.01138 0.56559 118. BD*( 1) C 14- H 23 + 114. 0.01136 0.56561 96. BD*( 1) C 4- H 17 + 115. 0.01122 0.57204 115. BD*( 1) C 13- H 22 + 116. 0.01083 0.57347 93. BD*( 1) C 3- H 16 + 117. 0.01081 0.51793 104. BD*( 1) C 8- H 19 + 118. 0.01081 0.51793 105. BD*( 1) C 8- H 20 + 119. 0.00644 1.09393 128. RY ( 1) C 2 + 120. 0.00605 1.31707 160. RY ( 1) C 10 + 121. 0.00582 1.33872 177. RY ( 1) C 13 + 122. 0.00566 1.04467 164. RY ( 1) C 11 + 123. 0.00564 1.31842 148. RY ( 1) C 7 + 124. 0.00536 1.34869 132. RY ( 1) C 3 + 125. 0.00509 1.36300 129. RY ( 2) C 2 + 126. 0.00501 1.44401 185. RY ( 1) C 15 + 127. 0.00499 1.44701 140. RY ( 1) C 5 + 128. 0.00451 1.50980 186. RY ( 2) C 15 + 129. 0.00445 1.50970 141. RY ( 2) C 5 + 130. 0.00442 1.40158 181. RY ( 1) C 14 + 131. 0.00440 1.27658 165. RY ( 2) C 11 + 132. 0.00438 1.40177 136. RY ( 1) C 4 + 133. 0.00431 1.54668 156. RY ( 1) C 9 + 134. 0.00423 1.54888 144. RY ( 1) C 6 + 135. 0.00367 1.02844 149. RY ( 2) C 7 + 136. 0.00366 1.00739 161. RY ( 2) C 10 + 137. 0.00343 1.29026 157. RY ( 2) C 9 + 138. 0.00342 0.99500 182. RY ( 2) C 14 + 139. 0.00342 1.28840 145. RY ( 2) C 6 + 140. 0.00341 0.99496 137. RY ( 2) C 4 + 141. 0.00336 1.02270 133. RY ( 2) C 3 + 142. 0.00333 1.01032 178. RY ( 2) C 13 + 143. 0.00211 0.95483 152. RY ( 1) C 8 + 144. 0.00208 0.68038 119. RY ( 1)Br 1 + 145. 0.00184 0.66919 168. RY ( 1) I 12 + 146. 0.00182 0.93980 153. RY ( 2) C 8 + 147. 0.00120 0.61586 191. RY ( 1) H 18 + 148. 0.00118 0.61184 189. RY ( 1) H 16 + 149. 0.00108 0.61782 194. RY ( 1) H 21 + 150. 0.00105 0.61356 195. RY ( 1) H 22 + 151. 0.00099 0.99576 158. RY ( 3) C 9 + 152. 0.00098 0.99514 146. RY ( 3) C 6 + 153. 0.00096 0.74565 120. RY ( 2)Br 1 + 154. 0.00087 0.60690 192. RY ( 1) H 19 + 155. 0.00087 0.60690 193. RY ( 1) H 20 + 156. 0.00079 0.63490 190. RY ( 1) H 17 + 157. 0.00079 0.63532 196. RY ( 1) H 23 + 158. 0.00079 0.94471 130. RY ( 3) C 2 + 159. 0.00073 0.62738 169. RY ( 2) I 12 + 160. 0.00071 0.76000 187. RY ( 3) C 15 + 161. 0.00070 0.76000 142. RY ( 3) C 5 + 162. 0.00067 0.77033 159. RY ( 4) C 9 + 163. 0.00066 0.77148 147. RY ( 4) C 6 + 164. 0.00061 0.93815 166. RY ( 3) C 11 + 165. 0.00059 1.12581 121. RY ( 3)Br 1 + 166. 0.00058 0.72552 162. RY ( 3) C 10 + 167. 0.00057 0.72506 150. RY ( 3) C 7 + 168. 0.00045 0.72574 179. RY ( 3) C 13 + 169. 0.00044 0.72577 134. RY ( 3) C 3 + 170. 0.00043 0.58142 170. RY ( 3) I 12 + 171. 0.00038 1.19510 154. RY ( 3) C 8 + 172. 0.00035 0.71481 131. RY ( 4) C 2 + 173. 0.00034 0.92912 135. RY ( 4) C 3 + 174. 0.00034 0.92825 180. RY ( 4) C 13 + 175. 0.00032 0.73587 183. RY ( 3) C 14 + 176. 0.00031 0.73650 138. RY ( 3) C 4 + 177. 0.00028 0.75100 167. RY ( 4) C 11 + 178. 0.00028 0.93176 151. RY ( 4) C 7 + 179. 0.00028 0.93092 163. RY ( 4) C 10 + 180. 0.00024 0.81106 122. RY ( 4)Br 1 + 181. 0.00023 0.93211 184. RY ( 4) C 14 + 182. 0.00023 0.93160 139. RY ( 4) C 4 + 183. 0.00022 0.99994 143. RY ( 4) C 5 + 184. 0.00021 1.10555 171. RY ( 4) I 12 + 185. 0.00021 0.99960 188. RY ( 4) C 15 + 186. 0.00020 1.09098 155. RY ( 4) C 8 + 187. 0.00010 0.93744 123. RY ( 5)Br 1 + 188. 0.00004 0.64636 124. RY ( 6)Br 1 + 189. 0.00004 0.73401 172. RY ( 5) I 12 + 190. 0.00003 0.69283 173. RY ( 6) I 12 + 191. 0.00003 0.65323 174. RY ( 7) I 12 + 192. 0.00003 0.67338 125. RY ( 7)Br 1 + 193. 0.00002 0.76625 126. RY ( 8)Br 1 + 194. 0.00001 0.55297 175. RY ( 8) I 12 + 195. 0.00001 0.71691 127. RY ( 9)Br 1 + 196. 0.00001 0.53410 176. RY ( 9) I 12 + + NBO analysis completed in 0.85 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 908234 words (6.93 MB) + Maximum scratch memory used by G16NBO was 67429 words (0.51 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-797857.EUF" + Read unf file /home/rpaton/opt/midi/Gau-797857.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr35_wb97xd_popncreated by GaussianPrep + NAtoms= 23 NBasis= 196 NBsUse= 196 ICharg= 0 Multip= 1 NE= 174 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 196 LenBuf= 2048 NRI=1 N= 196 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 38416 LenBuf= 2048 NRI=1 N= 196 196 + Store file 10524 Len= 38416. + NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 2048 NRI=1 N= 23 + Recovered energy= -9949.43442884 dipole= 0.003032372074 0.006652936541 0.000002504967 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C13H8Br1I1\RPATON\25-Sep-2024\0\\# po + p=(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr35_wb97xd_popncreate + d by GaussianPrep\\0,1\Br,0,5.909399,-0.30755,-0.000002\C,0,4.052858,0 + .087953,-0.000004\C,0,3.638512,1.417152,0.000001\C,0,2.280421,1.720656 + ,0.000002\C,0,1.356175,0.684952,0.000002\C,0,1.786282,-0.649499,0.0000 + 03\C,0,3.134311,-0.958761,0.\C,0,0.592604,-1.586681,0.000005\C,0,-0.57 + 5212,-0.617062,0.000003\C,0,-1.930942,-0.88998,0.000002\C,0,-2.829974, + 0.176601,0.\I,0,-4.903621,-0.207775,-0.000002\C,0,-2.371709,1.493678,0 + .000001\C,0,-1.006136,1.762752,0.000002\C,0,-0.108798,0.704467,0.00000 + 3\H,0,4.379174,2.210631,0.000001\H,0,1.956516,2.758625,0.000003\H,0,3. + 478587,-1.989323,0.\H,0,0.583958,-2.236262,0.887102\H,0,0.583956,-2.23 + 627,-0.887085\H,0,-2.290637,-1.915668,0.000002\H,0,-3.082159,2.31471,0 + .\H,0,-0.656816,2.79252,0.\\Version=ES64L-G16RevC.01\State=1-A\HF=-994 + 9.4344288\RMSD=5.368e-09\Dipole=0.0030324,0.0066529,0.0000025\Quadrupo + le=-6.0634162,9.7657433,-3.7023271,0.3953185,0.0000164,-0.0000094\PG=C + 01 [X(C13H8Br1I1)]\\@ + The archive entry for this job was punched. + + + Everything starts as somebody's daydream. + -- Larry Niven + Job cpu time: 0 days 0 hours 4 minutes 56.6 seconds. + Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. + File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:34:31 2024. diff --git a/tests/arbr12/midi/fukui/arbr37_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr37_wb97xd_popn.log new file mode 100644 index 0000000..782519c --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr37_wb97xd_popn.log @@ -0,0 +1,2059 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr37_wb97xd_popn.com + Output=popn/arbr37_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-800705.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 800706. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr37_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254101165 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.05024433 A.U. after 14 cycles + NFock= 14 Conv=0.97D-08 -V/T= 2.0018 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14270 -62.57661 -56.16557 -56.16134 -56.16120 + Alpha occ. eigenvalues -- -10.29068 -10.25200 -10.25127 -10.24897 -10.24876 + Alpha occ. eigenvalues -- -10.24623 -10.24575 -10.24359 -10.24209 -8.88505 + Alpha occ. eigenvalues -- -6.66983 -6.65561 -6.65549 -2.77292 -2.76797 + Alpha occ. eigenvalues -- -2.76778 -2.75609 -2.75604 -1.00586 -0.95333 + Alpha occ. eigenvalues -- -0.89158 -0.86719 -0.81610 -0.79819 -0.71739 + Alpha occ. eigenvalues -- -0.67383 -0.65978 -0.61132 -0.56718 -0.54193 + Alpha occ. eigenvalues -- -0.54130 -0.52469 -0.51168 -0.47866 -0.47131 + Alpha occ. eigenvalues -- -0.45368 -0.43735 -0.42411 -0.40686 -0.35903 + Alpha occ. eigenvalues -- -0.35766 -0.33347 -0.29096 + Alpha virt. eigenvalues -- 0.03905 0.06446 0.09377 0.12458 0.19485 + Alpha virt. eigenvalues -- 0.20342 0.21590 0.23723 0.23788 0.24621 + Alpha virt. eigenvalues -- 0.26609 0.27767 0.30101 0.32169 0.37318 + Alpha virt. eigenvalues -- 0.39195 0.42165 0.43670 0.47739 0.52942 + Alpha virt. eigenvalues -- 0.54797 0.56889 0.57354 0.60270 0.62264 + Alpha virt. eigenvalues -- 0.62647 0.64705 0.64884 0.65472 0.67049 + Alpha virt. eigenvalues -- 0.68333 0.70119 0.72308 0.74783 0.75565 + Alpha virt. eigenvalues -- 0.78041 0.79551 0.83042 0.85802 0.88190 + Alpha virt. eigenvalues -- 0.90240 0.92243 0.93969 0.93973 0.95545 + Alpha virt. eigenvalues -- 0.96897 0.98080 0.98310 0.99144 0.99728 + Alpha virt. eigenvalues -- 1.01390 1.01563 1.03330 1.04638 1.06161 + Alpha virt. eigenvalues -- 1.06525 1.08664 1.10761 1.11263 1.14377 + Alpha virt. eigenvalues -- 1.14871 1.18992 1.19647 1.23457 1.29845 + Alpha virt. eigenvalues -- 1.37761 1.42429 1.52835 1.58156 1.62123 + Alpha virt. eigenvalues -- 1.68043 1.71571 1.82466 1.97653 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.938389 0.212249 -0.039049 0.001777 0.000390 0.002300 + 2 C 0.212249 5.049122 0.474331 -0.030013 -0.048551 -0.020110 + 3 C -0.039049 0.474331 4.957493 0.502213 -0.032746 -0.038582 + 4 C 0.001777 -0.030013 0.502213 4.877855 0.457757 -0.019793 + 5 C 0.000390 -0.048551 -0.032746 0.457757 5.068849 0.469621 + 6 C 0.002300 -0.020110 -0.038582 -0.019793 0.469621 5.104407 + 7 C -0.040788 0.481728 -0.039083 -0.023970 -0.020196 0.465951 + 8 C -0.000022 0.000016 0.000785 0.001084 -0.062202 0.311866 + 9 C 0.000000 -0.000117 -0.000089 0.000949 -0.078153 -0.101567 + 10 C 0.000001 0.000900 -0.000154 0.009515 0.372531 -0.047222 + 11 H 0.000672 -0.022225 0.394264 -0.018114 0.002954 0.000104 + 12 H -0.000054 0.002774 -0.020600 0.396578 -0.021445 0.002732 + 13 H 0.000722 -0.018890 0.002313 0.000010 0.002432 -0.015509 + 14 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 15 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 16 H -0.000000 0.000002 0.000001 -0.000026 0.003536 0.002927 + 17 H -0.000000 -0.000009 0.000037 -0.001942 -0.020124 0.002183 + 7 8 9 10 11 12 + 1 Br -0.040788 -0.000022 0.000000 0.000001 0.000672 -0.000054 + 2 C 0.481728 0.000016 -0.000117 0.000900 -0.022225 0.002774 + 3 C -0.039083 0.000785 -0.000089 -0.000154 0.394264 -0.020600 + 4 C -0.023970 0.001084 0.000949 0.009515 -0.018114 0.396578 + 5 C -0.020196 -0.062202 -0.078153 0.372531 0.002954 -0.021445 + 6 C 0.465951 0.311866 -0.101567 -0.047222 0.000104 0.002732 + 7 C 4.893052 0.009066 0.002175 0.000998 0.002539 -0.000062 + 8 C 0.009066 5.126913 0.376299 -0.093282 0.000004 -0.000073 + 9 C 0.002175 0.376299 5.030257 0.629638 0.000000 0.000087 + 10 C 0.000998 -0.093282 0.629638 4.886318 -0.000017 -0.003870 + 11 H 0.002539 0.000004 0.000000 -0.000017 0.435399 -0.003971 + 12 H -0.000062 -0.000073 0.000087 -0.003870 -0.003971 0.448446 + 13 H 0.388497 -0.004384 0.000065 -0.000095 -0.000059 0.000006 + 14 H -0.003815 0.377500 -0.027814 0.000961 -0.000000 0.000002 + 15 H -0.003815 0.377500 -0.027815 0.000961 -0.000000 0.000002 + 16 H -0.000023 -0.021889 0.395769 -0.017784 -0.000000 -0.000001 + 17 H -0.000023 0.003716 -0.015917 0.392766 -0.000000 0.001398 + 13 14 15 16 17 + 1 Br 0.000722 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.018890 0.000043 0.000043 0.000002 -0.000009 + 3 C 0.002313 -0.000006 -0.000006 0.000001 0.000037 + 4 C 0.000010 -0.000022 -0.000022 -0.000026 -0.001942 + 5 C 0.002432 0.001426 0.001426 0.003536 -0.020124 + 6 C -0.015509 -0.022366 -0.022366 0.002927 0.002183 + 7 C 0.388497 -0.003815 -0.003815 -0.000023 -0.000023 + 8 C -0.004384 0.377500 0.377500 -0.021889 0.003716 + 9 C 0.000065 -0.027814 -0.027815 0.395769 -0.015917 + 10 C -0.000095 0.000961 0.000961 -0.017784 0.392766 + 11 H -0.000059 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000001 0.001398 + 13 H 0.437486 0.000692 0.000692 -0.000001 0.000001 + 14 H 0.000692 0.467325 -0.022752 -0.000559 -0.000098 + 15 H 0.000692 -0.022752 0.467325 -0.000559 -0.000098 + 16 H -0.000001 -0.000559 -0.000559 0.437364 -0.002813 + 17 H 0.000001 -0.000098 -0.000098 -0.002813 0.440481 + Mulliken charges: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C -0.161125 + 4 C -0.153835 + 5 C -0.097505 + 6 C -0.074577 + 7 C -0.112230 + 8 C -0.402900 + 9 C -0.183768 + 10 C -0.132164 + 11 H 0.208449 + 12 H 0.198050 + 13 H 0.206022 + 14 H 0.229483 + 15 H 0.229483 + 16 H 0.204058 + 17 H 0.200441 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C 0.047325 + 4 C 0.044215 + 5 C -0.097505 + 6 C -0.074577 + 7 C 0.093792 + 8 C 0.056067 + 9 C 0.020290 + 10 C 0.068277 + Electronic spatial extent (au): = 2442.8595 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0995 Y= -0.2836 Z= 0.0000 Tot= 2.1185 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.6677 YY= -62.3356 ZZ= -74.1874 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.3959 YY= 4.7279 ZZ= -7.1238 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 65.2891 YYY= -2.4427 ZZZ= 0.0000 XYY= 19.1763 + XXY= -6.9467 XXZ= 0.0000 XZZ= 34.4149 YZZ= -6.4076 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2121.9393 YYYY= -461.4436 ZZZZ= -83.5764 XXXY= -12.9878 + XXXZ= 0.0001 YYYX= -20.3529 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -431.8102 XXZZ= -426.2131 YYZZ= -101.7716 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.4886 + N-N= 6.810254101165D+02 E-N=-8.285605718052D+03 KE= 2.901855662613D+03 + There are a total of 386936 grid points. + ElSum from density= 95.9999899158 + ElSum from atomic densities= 96.0000595849 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.527211 17.527211 0.026442 -0.003361 0.000000 + 2 C 2.997666 2.997666 0.049520 -0.011409 -0.000000 + 3 C 3.023807 3.023807 0.007555 0.037192 0.000000 + 4 C 3.019650 3.019650 -0.012747 0.045905 0.000000 + 5 C 3.007326 3.007326 -0.033302 0.025293 -0.000000 + 6 C 3.001742 3.001742 -0.032598 -0.050078 0.000000 + 7 C 3.024010 3.024010 -0.000704 -0.041525 0.000000 + 8 C 3.019447 3.019447 -0.002777 -0.003678 0.000000 + 9 C 3.019059 3.019059 -0.022536 -0.092163 -0.000000 + 10 C 3.024145 3.024145 0.016242 0.088100 0.000000 + 11 H 0.477175 0.477175 0.095713 0.132909 0.000000 + 12 H 0.476762 0.476762 -0.046648 0.155427 0.000000 + 13 H 0.476783 0.476783 0.037923 -0.157551 -0.000000 + 14 H 0.476644 0.476644 -0.004189 -0.098589 0.120560 + 15 H 0.476644 0.476644 -0.004189 -0.098589 -0.120559 + 16 H 0.476423 0.476423 -0.157788 -0.050193 -0.000000 + 17 H 0.475502 0.475502 -0.092370 0.136921 0.000000 + Tot 47.999995 47.999995 -0.176452 0.014612 0.000001 + + Dip from Atomic Chgs -0.649574 -0.126161 0.000002 + Total Dipole -0.826026 -0.111549 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.054421 0.000000 0.026442 -0.003361 0.000000 -0.039663 + 2 C 0.004668 0.000000 0.049520 -0.011409 -0.000000 -0.016420 + 3 C -0.047613 0.000000 0.007555 0.037192 0.000000 -0.100859 + 4 C -0.039300 0.000000 -0.012747 0.045905 0.000000 -0.091365 + 5 C -0.014651 0.000000 -0.033302 0.025293 -0.000000 -0.021781 + 6 C -0.003484 0.000000 -0.032598 -0.050078 0.000000 -0.013921 + 7 C -0.048021 0.000000 -0.000704 -0.041525 0.000000 -0.098580 + 8 C -0.038893 0.000000 -0.002777 -0.003678 0.000000 -0.135109 + 9 C -0.038118 0.000000 -0.022536 -0.092163 -0.000000 -0.096353 + 10 C -0.048291 0.000000 0.016242 0.088100 0.000000 -0.101178 + 11 H 0.045650 0.000000 0.095713 0.132909 0.000000 0.102250 + 12 H 0.046477 0.000000 -0.046648 0.155427 0.000000 0.102304 + 13 H 0.046434 0.000000 0.037923 -0.157551 -0.000000 0.103274 + 14 H 0.046713 0.000000 -0.004189 -0.098589 0.120560 0.100805 + 15 H 0.046713 0.000000 -0.004189 -0.098589 -0.120559 0.100804 + 16 H 0.047153 0.000000 -0.157788 -0.050193 -0.000000 0.101698 + 17 H 0.048996 0.000000 -0.092370 0.136921 0.000000 0.104103 + Tot 0.000010 0.000000 -0.176452 0.014612 0.000001 0.000010 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.054421 -0.039663 + 2 C 0.004668 -0.016420 + 3 C -0.001963 0.001391 + 4 C 0.007177 0.010939 + 5 C -0.014651 -0.021781 + 6 C -0.003484 -0.013921 + 7 C -0.001586 0.004694 + 8 C 0.054532 0.066500 + 9 C 0.009035 0.005346 + 10 C 0.000705 0.002925 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.524225861519E-02 + EQQ+QD+DD= 0.524225861519E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-800706.EIn" + output file "/home/rpaton/opt/midi/Gau-800706.EOu" + message file "/home/rpaton/opt/midi/Gau-800706.EMs" + fchk file "/home/rpaton/opt/midi/Gau-800706.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-800706.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 7503 length 7503 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 7503 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 14884 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 22509 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14884 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7503 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7503 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-800706 + + Job title: arbr37_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.20939 + 2 Br 1 s Cor( 1s) 2.00000 -451.69566 + 3 Br 1 s Cor( 2s) 1.99999 -79.69856 + 4 Br 1 s Val( 4s) 1.87012 -0.76434 + 5 Br 1 s Ryd( 5s) 0.00286 0.85450 + 6 Br 1 px Cor( 3p) 2.00000 -7.16810 + 7 Br 1 px Cor( 2p) 1.99999 -55.66605 + 8 Br 1 px Val( 4p) 1.15377 -0.23255 + 9 Br 1 px Ryd( 5p) 0.00343 0.74025 + 10 Br 1 py Cor( 3p) 2.00000 -7.15460 + 11 Br 1 py Cor( 2p) 1.99999 -55.66270 + 12 Br 1 py Val( 4p) 1.94663 -0.35212 + 13 Br 1 py Ryd( 5p) 0.00140 0.76962 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15413 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66254 + 16 Br 1 pz Val( 4p) 1.94588 -0.35239 + 17 Br 1 pz Ryd( 5p) 0.00075 0.73441 + 18 Br 1 dxy Cor( 3d) 1.99965 -2.76740 + 19 Br 1 dxy Ryd( 4d) 0.00133 0.93540 + 20 Br 1 dxz Cor( 3d) 1.99988 -2.76707 + 21 Br 1 dxz Ryd( 4d) 0.00217 0.72197 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.75650 + 23 Br 1 dyz Ryd( 4d) 0.00013 0.65489 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 -2.76757 + 25 Br 1 dx2y2 Ryd( 4d) 0.00433 0.99512 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.75997 + 27 Br 1 dz2 Ryd( 4d) 0.00160 0.76797 + + 28 C 2 s Cor( 1s) 1.99989 -10.28891 + 29 C 2 s Val( 2s) 0.93439 -0.13783 + 30 C 2 s Ryd( 3s) 0.00053 0.72499 + 31 C 2 px Val( 2p) 0.99539 -0.11690 + 32 C 2 px Ryd( 3p) 0.00665 1.35456 + 33 C 2 py Val( 2p) 1.10921 -0.05858 + 34 C 2 py Ryd( 3p) 0.00754 1.11896 + 35 C 2 pz Val( 2p) 1.07817 -0.15307 + 36 C 2 pz Ryd( 3p) 0.00075 0.95286 + + 37 C 3 s Cor( 1s) 1.99986 -10.24310 + 38 C 3 s Val( 2s) 0.94595 -0.07895 + 39 C 3 s Ryd( 3s) 0.00092 0.74094 + 40 C 3 px Val( 2p) 1.14097 -0.04338 + 41 C 3 px Ryd( 3p) 0.00625 1.17542 + 42 C 3 py Val( 2p) 1.14842 -0.05594 + 43 C 3 py Ryd( 3p) 0.00514 1.21432 + 44 C 3 pz Val( 2p) 1.00818 -0.11986 + 45 C 3 pz Ryd( 3p) 0.00043 0.93645 + + 46 C 4 s Cor( 1s) 1.99984 -10.24252 + 47 C 4 s Val( 2s) 0.93682 -0.06306 + 48 C 4 s Ryd( 3s) 0.00076 0.74246 + 49 C 4 px Val( 2p) 1.07705 -0.01683 + 50 C 4 px Ryd( 3p) 0.00506 1.05615 + 51 C 4 py Val( 2p) 1.19787 -0.06038 + 52 C 4 py Ryd( 3p) 0.00544 1.35647 + 53 C 4 pz Val( 2p) 1.00329 -0.11628 + 54 C 4 pz Ryd( 3p) 0.00039 0.93803 + + 55 C 5 s Cor( 1s) 1.99990 -10.24573 + 56 C 5 s Val( 2s) 0.85329 -0.02138 + 57 C 5 s Ryd( 3s) 0.00103 0.75110 + 58 C 5 px Val( 2p) 1.09638 -0.03658 + 59 C 5 px Ryd( 3p) 0.00473 1.51411 + 60 C 5 py Val( 2p) 1.10183 -0.03012 + 61 C 5 py Ryd( 3p) 0.00543 1.41350 + 62 C 5 pz Val( 2p) 1.00463 -0.11168 + 63 C 5 pz Ryd( 3p) 0.00015 1.00150 + + 64 C 6 s Cor( 1s) 1.99991 -10.24899 + 65 C 6 s Val( 2s) 0.84735 -0.02981 + 66 C 6 s Ryd( 3s) 0.00107 0.75166 + 67 C 6 px Val( 2p) 1.09418 -0.02701 + 68 C 6 px Ryd( 3p) 0.00488 1.49434 + 69 C 6 py Val( 2p) 1.06707 -0.03392 + 70 C 6 py Ryd( 3p) 0.00416 1.33623 + 71 C 6 pz Val( 2p) 0.98825 -0.11161 + 72 C 6 pz Ryd( 3p) 0.00098 1.00393 + + 73 C 7 s Cor( 1s) 1.99984 -10.24564 + 74 C 7 s Val( 2s) 0.93383 -0.06310 + 75 C 7 s Ryd( 3s) 0.00115 0.72981 + 76 C 7 px Val( 2p) 1.08438 -0.02402 + 77 C 7 px Ryd( 3p) 0.00622 1.02474 + 78 C 7 py Val( 2p) 1.20580 -0.07574 + 79 C 7 py Ryd( 3p) 0.00573 1.34466 + 80 C 7 pz Val( 2p) 1.00625 -0.12015 + 81 C 7 pz Ryd( 3p) 0.00035 0.93831 + + 82 C 8 s Cor( 1s) 1.99976 -10.24778 + 83 C 8 s Val( 2s) 1.03984 -0.16981 + 84 C 8 s Ryd( 3s) 0.00048 1.17949 + 85 C 8 px Val( 2p) 1.04557 -0.08093 + 86 C 8 px Ryd( 3p) 0.00212 0.95906 + 87 C 8 py Val( 2p) 1.18366 -0.10402 + 88 C 8 py Ryd( 3p) 0.00204 0.96809 + 89 C 8 pz Val( 2p) 1.27029 -0.12976 + 90 C 8 pz Ryd( 3p) 0.00044 1.07571 + + 91 C 9 s Cor( 1s) 1.99989 -10.24122 + 92 C 9 s Val( 2s) 0.97209 -0.10753 + 93 C 9 s Ryd( 3s) 0.00066 0.74167 + 94 C 9 px Val( 2p) 1.16926 -0.05851 + 95 C 9 px Ryd( 3p) 0.00378 1.33337 + 96 C 9 py Val( 2p) 1.06161 -0.02974 + 97 C 9 py Ryd( 3p) 0.00414 0.97648 + 98 C 9 pz Val( 2p) 0.99319 -0.11978 + 99 C 9 pz Ryd( 3p) 0.00124 0.92732 + + 100 C 10 s Cor( 1s) 1.99985 -10.23911 + 101 C 10 s Val( 2s) 0.95992 -0.08167 + 102 C 10 s Ryd( 3s) 0.00049 0.72854 + 103 C 10 px Val( 2p) 1.07362 -0.03109 + 104 C 10 px Ryd( 3p) 0.00437 1.10691 + 105 C 10 py Val( 2p) 1.18980 -0.05720 + 106 C 10 py Ryd( 3p) 0.00512 1.24617 + 107 C 10 pz Val( 2p) 1.01298 -0.11855 + 108 C 10 pz Ryd( 3p) 0.00041 0.92935 + + 109 H 11 s Val( 1s) 0.73395 0.14704 + 110 H 11 s Ryd( 2s) 0.00117 0.62000 + + 111 H 12 s Val( 1s) 0.74361 0.13988 + 112 H 12 s Ryd( 2s) 0.00078 0.62029 + + 113 H 13 s Val( 1s) 0.73463 0.14098 + 114 H 13 s Ryd( 2s) 0.00119 0.62316 + + 115 H 14 s Val( 1s) 0.71260 0.12125 + 116 H 14 s Ryd( 2s) 0.00092 0.61307 + + 117 H 15 s Val( 1s) 0.71260 0.12125 + 118 H 15 s Ryd( 2s) 0.00092 0.61307 + + 119 H 16 s Val( 1s) 0.74829 0.14149 + 120 H 16 s Ryd( 2s) 0.00058 0.59862 + + 121 H 17 s Val( 1s) 0.74443 0.14371 + 122 H 17 s Ryd( 2s) 0.00062 0.60705 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06682 27.99876 6.91641 0.01801 34.93318 + C 2 -0.13252 1.99989 4.11716 0.01548 6.13252 + C 3 -0.25612 1.99986 4.24351 0.01274 6.25612 + C 4 -0.22651 1.99984 4.21503 0.01164 6.22651 + C 5 -0.06738 1.99990 4.05613 0.01134 6.06738 + C 6 -0.00785 1.99991 3.99685 0.01109 6.00785 + C 7 -0.24355 1.99984 4.23026 0.01346 6.24355 + C 8 -0.54421 1.99976 4.53937 0.00508 6.54421 + C 9 -0.20586 1.99989 4.19616 0.00982 6.20586 + C 10 -0.24654 1.99985 4.23632 0.01038 6.24654 + H 11 0.26488 0.00000 0.73395 0.00117 0.73512 + H 12 0.25561 0.00000 0.74361 0.00078 0.74439 + H 13 0.26418 0.00000 0.73463 0.00119 0.73582 + H 14 0.28649 0.00000 0.71260 0.00092 0.71351 + H 15 0.28649 0.00000 0.71260 0.00092 0.71351 + H 16 0.25113 0.00000 0.74829 0.00058 0.74887 + H 17 0.25495 0.00000 0.74443 0.00062 0.74505 + ==================================================================== + * Total * 0.00000 45.99750 49.87728 0.12522 96.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99750 ( 99.9946% of 46) + Valence 49.87728 ( 99.7546% of 50) + Natural Minimal Basis 95.87478 ( 99.8696% of 96) + Natural Rydberg Basis 0.12522 ( 0.1304% of 96) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.05)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.18)3p( 0.01) + C 3 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.20)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.15)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 1.04)2p( 3.50) + C 9 [core]2s( 0.97)2p( 3.22)3p( 0.01) + C 10 [core]2s( 0.96)2p( 3.28)3p( 0.01) + H 11 1s( 0.73) + H 12 1s( 0.74) + H 13 1s( 0.73) + H 14 1s( 0.71) + H 15 1s( 0.71) + H 16 1s( 0.75) + H 17 1s( 0.74) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0326 0.0354 0.0116 0.0111 0.0110 0.0345 0.0013 0.0037 + 2. C 1.0326 0.0000 1.4048 0.0141 0.0917 0.0143 1.3930 0.0072 0.0256 + 3. C 0.0354 1.4048 0.0000 1.4315 0.0117 0.1015 0.0149 0.0012 0.0007 + 4. C 0.0116 0.0141 1.4315 0.0000 1.3771 0.0140 0.1039 0.0055 0.0446 + 5. C 0.0111 0.0917 0.0117 1.3771 0.0000 1.3237 0.0132 0.0124 0.0118 + 6. C 0.0110 0.0143 0.1015 0.0140 1.3237 0.0000 1.4261 1.0089 0.0423 + 7. C 0.0345 1.3930 0.0149 0.1039 0.0132 1.4261 0.0000 0.0121 0.0057 + 8. C 0.0013 0.0072 0.0012 0.0055 0.0124 1.0089 0.0121 0.0000 1.0254 + 9. C 0.0037 0.0256 0.0007 0.0446 0.0118 0.0423 0.0057 1.0254 0.0000 + 10. C 0.0004 0.0007 0.0078 0.0128 1.0808 0.0100 0.0062 0.0127 1.8459 + 11. H 0.0048 0.0041 0.9030 0.0047 0.0057 0.0002 0.0058 0.0002 0.0001 + 12. H 0.0009 0.0058 0.0043 0.9078 0.0043 0.0071 0.0001 0.0004 0.0001 + 13. H 0.0048 0.0042 0.0057 0.0001 0.0071 0.0052 0.9007 0.0026 0.0000 + 14. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 15. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 16. H 0.0001 0.0002 0.0002 0.0001 0.0088 0.0051 0.0001 0.0013 0.9149 + 17. H 0.0000 0.0000 0.0000 0.0004 0.0023 0.0046 0.0001 0.0105 0.0062 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0004 0.0048 0.0009 0.0048 0.0001 0.0001 0.0001 0.0000 + 2. C 0.0007 0.0041 0.0058 0.0042 0.0005 0.0005 0.0002 0.0000 + 3. C 0.0078 0.9030 0.0043 0.0057 0.0027 0.0027 0.0002 0.0000 + 4. C 0.0128 0.0047 0.9078 0.0001 0.0007 0.0007 0.0001 0.0004 + 5. C 1.0808 0.0057 0.0043 0.0071 0.0077 0.0077 0.0088 0.0023 + 6. C 0.0100 0.0002 0.0071 0.0052 0.0036 0.0036 0.0051 0.0046 + 7. C 0.0062 0.0058 0.0001 0.9007 0.0047 0.0047 0.0001 0.0001 + 8. C 0.0127 0.0002 0.0004 0.0026 0.8785 0.8785 0.0013 0.0105 + 9. C 1.8459 0.0001 0.0001 0.0000 0.0030 0.0030 0.9149 0.0062 + 10. C 0.0000 0.0002 0.0020 0.0002 0.0163 0.0163 0.0054 0.9097 + 11. H 0.0002 0.0000 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 + 12. H 0.0020 0.0022 0.0000 0.0003 0.0001 0.0001 0.0000 0.0003 + 13. H 0.0002 0.0003 0.0003 0.0000 0.0001 0.0001 0.0000 0.0002 + 14. H 0.0163 0.0000 0.0001 0.0001 0.0000 0.0012 0.0001 0.0001 + 15. H 0.0163 0.0000 0.0001 0.0001 0.0012 0.0000 0.0001 0.0001 + 16. H 0.0054 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0013 + 17. H 0.9097 0.0000 0.0003 0.0002 0.0001 0.0001 0.0013 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1524 + 2. C 3.9993 + 3. C 3.9279 + 4. C 3.9296 + 5. C 3.9772 + 6. C 3.9811 + 7. C 3.9257 + 8. C 3.8586 + 9. C 3.9331 + 10. C 3.9275 + 11. H 0.9316 + 12. H 0.9358 + 13. H 0.9320 + 14. H 0.9192 + 15. H 0.9192 + 16. H 0.9378 + 17. H 0.9359 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0162 0.1881 0.1078 0.1053 0.1049 0.1857 0.0354 0.0612 + 2. C 1.0162 0.0000 1.1852 0.1189 0.3029 0.1196 1.1802 0.0848 0.1600 + 3. C 0.1881 1.1852 0.0000 1.1964 0.1080 0.3185 0.1220 0.0339 0.0266 + 4. C 0.1078 0.1189 1.1964 0.0000 1.1735 0.1182 0.3224 0.0745 0.2111 + 5. C 0.1053 0.3029 0.1080 1.1735 0.0000 1.1505 0.1148 0.1116 0.1086 + 6. C 0.1049 0.1196 0.3185 0.1182 1.1505 0.0000 1.1942 1.0044 0.2058 + 7. C 0.1857 1.1802 0.1220 0.3224 0.1148 1.1942 0.0000 0.1100 0.0755 + 8. C 0.0354 0.0848 0.0339 0.0745 0.1116 1.0044 0.1100 0.0000 1.0126 + 9. C 0.0612 0.1600 0.0266 0.2111 0.1086 0.2058 0.0755 1.0126 0.0000 + 10. C 0.0195 0.0259 0.0881 0.1132 1.0396 0.0999 0.0789 0.1127 1.3586 + 11. H 0.0696 0.0644 0.9503 0.0684 0.0757 0.0146 0.0759 0.0140 0.0110 + 12. H 0.0307 0.0760 0.0655 0.9528 0.0658 0.0840 0.0101 0.0196 0.0098 + 13. H 0.0694 0.0648 0.0758 0.0121 0.0846 0.0724 0.9491 0.0512 0.0069 + 14. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 15. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 16. H 0.0090 0.0131 0.0148 0.0097 0.0936 0.0713 0.0075 0.0359 0.9565 + 17. H 0.0017 0.0061 0.0058 0.0192 0.0484 0.0677 0.0093 0.1025 0.0786 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0195 0.0696 0.0307 0.0694 0.0099 0.0099 0.0090 0.0017 + 2. C 0.0259 0.0644 0.0760 0.0648 0.0217 0.0217 0.0131 0.0061 + 3. C 0.0881 0.9503 0.0655 0.0758 0.0517 0.0517 0.0148 0.0058 + 4. C 0.1132 0.0684 0.9528 0.0121 0.0262 0.0262 0.0097 0.0192 + 5. C 1.0396 0.0757 0.0658 0.0846 0.0875 0.0875 0.0936 0.0484 + 6. C 0.0999 0.0146 0.0840 0.0724 0.0597 0.0597 0.0713 0.0677 + 7. C 0.0789 0.0759 0.0101 0.9491 0.0684 0.0684 0.0075 0.0093 + 8. C 0.1127 0.0140 0.0196 0.0512 0.9373 0.9373 0.0359 0.1025 + 9. C 1.3586 0.0110 0.0098 0.0069 0.0545 0.0545 0.9565 0.0786 + 10. C 0.0000 0.0144 0.0449 0.0145 0.1278 0.1278 0.0738 0.9538 + 11. H 0.0144 0.0000 0.0474 0.0182 0.0010 0.0010 0.0061 0.0026 + 12. H 0.0449 0.0474 0.0000 0.0173 0.0086 0.0086 0.0066 0.0171 + 13. H 0.0145 0.0182 0.0173 0.0000 0.0093 0.0093 0.0063 0.0150 + 14. H 0.1278 0.0010 0.0086 0.0093 0.0000 0.0349 0.0115 0.0117 + 15. H 0.1278 0.0010 0.0086 0.0093 0.0349 0.0000 0.0115 0.0117 + 16. H 0.0738 0.0061 0.0066 0.0063 0.0115 0.0115 0.0000 0.0356 + 17. H 0.9538 0.0026 0.0171 0.0150 0.0117 0.0117 0.0356 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 92.53755 3.46245 23 19 0 6 3 3 + 2 2 1.69 93.14644 2.85356 23 20 0 5 2 3 + 3 2 1.68 93.14644 2.85356 23 20 0 5 2 3 + 4 2 1.67 93.81086 2.18914 23 21 0 4 1 3 + 5 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + 6 2 1.60 94.44324 1.55676 23 22 0 3 0 3 + 7 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 45.99750 ( 99.995% of 46) + Valence Lewis 48.44574 ( 96.891% of 50) + ================== ============================= + Total Lewis 94.44324 ( 98.378% of 96) + ----------------------------------------------------- + Valence non-Lewis 1.47019 ( 1.531% of 96) + Rydberg non-Lewis 0.08656 ( 0.090% of 96) + ================== ============================= + Total non-Lewis 1.55676 ( 1.622% of 96) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99965) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99988) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99946) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99984) 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 + 18. (1.99990) 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 + 19. (1.99991) 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 + 20. (1.99984) 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 + 21. (1.99976) 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 + 22. (1.99989) 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 + 23. (1.99985) 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 + 24. (1.99729) LP ( 1)Br 1 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9342 -0.0096 + 0.0000 0.0000 0.3496 0.0132 0.0000 + 0.0000 -0.0693 -0.0027 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0016 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0037 + 0.0000 0.0009 + 25. (1.98206) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0019 -0.0002 + 0.0000 0.0000 -0.1993 0.0033 0.0000 + 0.0000 -0.9797 0.0157 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0133 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0055 + 0.0000 -0.0001 + 26. (1.94674) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + -0.0154 0.0000 0.0030 0.0000 0.0000 + 0.0000 0.0000 + 27. (1.98760) BD ( 1)Br 1- C 2 + ( 49.92%) 0.7065*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3558 0.0508 + 0.0000 0.0000 -0.9095 -0.0536 0.0000 + 0.0000 0.1857 0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0629 + 0.0000 -0.0389 + ( 50.08%) 0.7077* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 0.4719 -0.0092 0.8630 -0.0459 + -0.1740 0.0096 0.0000 0.0000 + 28. (1.98068) BD ( 1) C 2- C 3 + ( 50.97%) 0.7139* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 49.03%) 0.7002* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 29. (1.69073) BD ( 2) C 2- C 3 + ( 52.70%) 0.7259* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0042 + ( 47.30%) 0.6878* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0049 + 30. (1.97911) BD ( 1) C 2- C 7 + ( 50.72%) 0.7122* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 49.28%) 0.7020* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 31. (1.97352) BD ( 1) C 3- C 4 + ( 50.15%) 0.7082* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 49.85%) 0.7060* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 32. (1.98219) BD ( 1) C 3- H 11 + ( 63.32%) 0.7957* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 0.5427 -0.0140 0.5629 -0.0182 + 0.6228 -0.0147 0.0000 0.0000 + ( 36.68%) 0.6057* H 11 s(100.00%) + 1.0000 0.0025 + 33. (1.97606) BD ( 1) C 4- C 5 + ( 48.67%) 0.6976* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 51.33%) 0.7165* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 34. (1.63702) BD ( 2) C 4- C 5 + ( 49.95%) 0.7068* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 50.05%) 0.7074* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 35. (1.98278) BD ( 1) C 4- H 12 + ( 62.85%) 0.7928* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 0.5425 -0.0126 -0.2565 0.0087 + 0.7995 -0.0210 0.0000 0.0000 + ( 37.15%) 0.6095* H 12 s(100.00%) + 1.0000 0.0020 + 36. (1.96637) BD ( 1) C 5- C 6 + ( 50.14%) 0.7081* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 0.5627 -0.0044 0.2959 0.0054 + -0.7718 -0.0038 0.0000 0.0000 + ( 49.86%) 0.7061* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 0.5681 -0.0037 -0.2312 0.0010 + 0.7898 0.0097 0.0000 0.0000 + 37. (1.97393) BD ( 1) C 5- C 10 + ( 51.58%) 0.7182* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 0.5629 -0.0040 -0.8204 0.0133 + 0.0958 0.0270 0.0000 0.0000 + ( 48.42%) 0.6958* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 0.5581 0.0008 0.8236 0.0125 + 0.0953 0.0309 0.0000 0.0000 + 38. (1.97096) BD ( 1) C 6- C 7 + ( 50.77%) 0.7126* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 49.23%) 0.7016* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 39. (1.67075) BD ( 2) C 6- C 7 + ( 49.33%) 0.7023* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 50.67%) 0.7118* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 40. (1.97713) BD ( 1) C 6- C 8 + ( 50.37%) 0.7097* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 49.63%) 0.7045* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 41. (1.98153) BD ( 1) C 7- H 13 + ( 63.33%) 0.7958* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 0.5431 -0.0145 0.2695 -0.0089 + -0.7947 0.0233 0.0000 0.0000 + ( 36.67%) 0.6056* H 13 s(100.00%) + 1.0000 0.0027 + 42. (1.98195) BD ( 1) C 8- C 9 + ( 51.49%) 0.7176* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 0.5092 0.0032 -0.6954 -0.0170 + 0.5067 -0.0111 0.0000 0.0000 + ( 48.51%) 0.6965* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 0.5479 -0.0075 0.5848 -0.0210 + -0.5970 -0.0302 0.0000 0.0000 + 43. (1.96332) BD ( 1) C 8- H 14 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 0.7070 -0.0115 + ( 35.93%) 0.5994* H 14 s(100.00%) + 1.0000 0.0014 + 44. (1.96332) BD ( 1) C 8- H 15 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 -0.7070 0.0115 + ( 35.93%) 0.5994* H 15 s(100.00%) + 1.0000 0.0014 + 45. (1.98472) BD ( 1) C 9- C 10 + ( 49.59%) 0.7042* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 50.41%) 0.7100* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 46. (1.92161) BD ( 2) C 9- C 10 + ( 49.46%) 0.7033* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 50.54%) 0.7109* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 47. (1.98792) BD ( 1) C 9- H 16 + ( 62.69%) 0.7918* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 0.5684 -0.0051 -0.7844 0.0171 + -0.2474 0.0037 0.0000 0.0000 + ( 37.31%) 0.6108* H 16 s(100.00%) + 1.0000 0.0019 + 48. (1.98645) BD ( 1) C 10- H 17 + ( 62.91%) 0.7932* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 0.5639 -0.0080 -0.4608 0.0107 + 0.6850 -0.0183 0.0000 0.0000 + ( 37.09%) 0.6090* H 17 s(100.00%) + 1.0000 0.0022 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.02396) BD*( 1)Br 1- C 2 + ( 50.08%) 0.7077*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 -0.3558 -0.0508 + 0.0000 0.0000 0.9095 0.0536 0.0000 + 0.0000 -0.1857 -0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0629 + 0.0000 0.0389 + ( 49.92%) -0.7065* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 -0.4719 0.0092 -0.8630 0.0459 + 0.1740 -0.0096 0.0000 0.0000 + 50. (0.02170) BD*( 1) C 2- C 3 + ( 49.03%) 0.7002* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 50.97%) -0.7139* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 51. (0.39568) BD*( 2) C 2- C 3 + ( 47.30%) 0.6878* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0042 + ( 52.70%) -0.7259* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0049 + 52. (0.02166) BD*( 1) C 2- C 7 + ( 49.28%) 0.7020* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 50.72%) -0.7122* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 53. (0.01507) BD*( 1) C 3- C 4 + ( 49.85%) 0.7060* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 50.15%) -0.7082* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 54. (0.01081) BD*( 1) C 3- H 11 + ( 36.68%) 0.6057* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 -0.5427 0.0140 -0.5629 0.0182 + -0.6228 0.0147 0.0000 0.0000 + ( 63.32%) -0.7957* H 11 s(100.00%) + -1.0000 -0.0025 + 55. (0.02166) BD*( 1) C 4- C 5 + ( 51.33%) 0.7165* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 48.67%) -0.6976* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 56. (0.37103) BD*( 2) C 4- C 5 + ( 50.05%) 0.7074* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 49.95%) -0.7068* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 57. (0.01130) BD*( 1) C 4- H 12 + ( 37.15%) 0.6095* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 -0.5425 0.0126 0.2565 -0.0087 + -0.7995 0.0210 0.0000 0.0000 + ( 62.85%) -0.7928* H 12 s(100.00%) + -1.0000 -0.0020 + 58. (0.02592) BD*( 1) C 5- C 6 + ( 49.86%) 0.7061* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 -0.5627 0.0044 -0.2959 -0.0054 + 0.7718 0.0038 0.0000 0.0000 + ( 50.14%) -0.7081* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 -0.5681 0.0037 0.2312 -0.0010 + -0.7898 -0.0097 0.0000 0.0000 + 59. (0.02259) BD*( 1) C 5- C 10 + ( 48.42%) 0.6958* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 -0.5629 0.0040 0.8204 -0.0133 + -0.0958 -0.0270 0.0000 0.0000 + ( 51.58%) -0.7182* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 -0.5581 -0.0008 -0.8236 -0.0125 + -0.0953 -0.0309 0.0000 0.0000 + 60. (0.02212) BD*( 1) C 6- C 7 + ( 49.23%) 0.7016* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 50.77%) -0.7126* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 61. (0.32383) BD*( 2) C 6- C 7 + ( 50.67%) 0.7118* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 49.33%) -0.7023* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 62. (0.01881) BD*( 1) C 6- C 8 + ( 49.63%) 0.7045* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 50.37%) -0.7097* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 63. (0.01258) BD*( 1) C 7- H 13 + ( 36.67%) 0.6056* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 -0.5431 0.0145 -0.2695 0.0089 + 0.7947 -0.0233 0.0000 0.0000 + ( 63.33%) -0.7958* H 13 s(100.00%) + -1.0000 -0.0027 + 64. (0.01172) BD*( 1) C 8- C 9 + ( 48.51%) 0.6965* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 -0.5092 -0.0032 0.6954 0.0170 + -0.5067 0.0111 0.0000 0.0000 + ( 51.49%) -0.7176* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 -0.5479 0.0075 -0.5848 0.0210 + 0.5970 0.0302 0.0000 0.0000 + 65. (0.01110) BD*( 1) C 8- H 14 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 -0.7070 0.0115 + ( 64.07%) -0.8004* H 14 s(100.00%) + -1.0000 -0.0014 + 66. (0.01110) BD*( 1) C 8- H 15 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 0.7070 -0.0115 + ( 64.07%) -0.8004* H 15 s(100.00%) + -1.0000 -0.0014 + 67. (0.00983) BD*( 1) C 9- C 10 + ( 50.41%) 0.7100* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 49.59%) -0.7042* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 68. (0.08503) BD*( 2) C 9- C 10 + ( 50.54%) 0.7109* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 49.46%) -0.7033* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 69. (0.01045) BD*( 1) C 9- H 16 + ( 37.31%) 0.6108* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 -0.5684 0.0051 0.7844 -0.0171 + 0.2474 -0.0037 0.0000 0.0000 + ( 62.69%) -0.7918* H 16 s(100.00%) + -1.0000 -0.0019 + 70. (0.01223) BD*( 1) C 10- H 17 + ( 37.09%) 0.6090* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 -0.5639 0.0080 0.4608 -0.0107 + -0.6850 0.0183 0.0000 0.0000 + ( 62.91%) -0.7932* H 17 s(100.00%) + -1.0000 -0.0022 + 71. (0.00213) RY ( 1)Br 1 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0086 -0.4077 0.0000 0.0000 0.0000 + 0.8941 0.0000 -0.1853 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00095) RY ( 2)Br 1 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) + 0.0000 0.0000 0.0000 0.0004 0.0046 + 0.0000 0.0000 -0.0026 -0.1798 0.0000 + 0.0000 -0.0080 -0.8852 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3995 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1561 + 0.0000 0.0076 + 73. (0.00059) RY ( 3)Br 1 s( 22.57%)p 1.69( 38.24%)d 1.74( 39.19%) + 0.0000 0.0000 0.0000 0.0065 0.4750 + 0.0000 0.0000 0.0118 -0.6043 0.0000 + 0.0000 -0.0025 0.1310 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2138 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5270 + 0.0000 0.2615 + 74. (0.00024) RY ( 4)Br 1 s( 3.44%)p11.18( 38.40%)d16.93( 58.16%) + 0.0000 0.0000 0.0000 -0.0246 0.1837 + 0.0000 0.0000 0.0984 -0.6043 0.0000 + 0.0000 -0.0212 0.0934 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2718 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5465 + 0.0000 -0.4572 + 75. (0.00010) RY ( 5)Br 1 s( 0.06%)p99.99( 18.40%)d99.99( 81.55%) + 76. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) + 77. (0.00003) RY ( 7)Br 1 s( 9.65%)p 0.05( 0.46%)d 9.31( 89.88%) + 78. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 82.90%)d 0.21( 17.10%) + 79. (0.00001) RY ( 9)Br 1 s( 64.09%)p 0.37( 23.74%)d 0.19( 12.18%) + 80. (0.00637) RY ( 1) C 2 s( 0.04%)p99.99( 99.96%) + 0.0000 -0.0022 0.0197 -0.0113 0.1239 + -0.0408 0.9912 0.0000 0.0000 + 81. (0.00507) RY ( 2) C 2 s( 0.90%)p99.99( 99.10%) + 0.0000 -0.0184 0.0931 -0.0406 -0.9872 + 0.0109 0.1214 0.0000 0.0000 + 82. (0.00077) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0042 1.0000 + 83. (0.00036) RY ( 4) C 2 s( 99.08%)p 0.01( 0.92%) + 0.0000 0.0005 0.9954 0.0148 0.0894 + -0.0032 -0.0309 0.0000 0.0000 + 84. (0.00533) RY ( 1) C 3 s( 0.68%)p99.99( 99.32%) + 0.0000 0.0058 0.0824 -0.0109 -0.8408 + -0.0304 -0.5341 0.0000 0.0000 + 85. (0.00335) RY ( 2) C 3 s( 0.40%)p99.99( 99.60%) + 0.0000 0.0023 0.0630 -0.0354 0.5386 + 0.0273 -0.8390 0.0000 0.0000 + 86. (0.00044) RY ( 3) C 3 s( 98.89%)p 0.01( 1.11%) + 0.0000 -0.0046 0.9944 0.0119 0.0349 + 0.0190 0.0971 0.0000 0.0000 + 87. (0.00035) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0049 1.0000 + 88. (0.00457) RY ( 1) C 4 s( 0.55%)p99.99( 99.45%) + 0.0000 0.0028 0.0742 0.0148 0.2827 + -0.0242 -0.9559 0.0000 0.0000 + 89. (0.00343) RY ( 2) C 4 s( 1.81%)p54.27( 98.19%) + 0.0000 -0.0006 0.1345 0.0419 -0.9520 + 0.0192 -0.2710 0.0000 0.0000 + 90. (0.00034) RY ( 3) C 4 s( 97.61%)p 0.02( 2.39%) + 0.0000 -0.0041 0.9880 -0.0081 0.1088 + 0.0174 0.1083 0.0000 0.0000 + 91. (0.00026) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0081 1.0000 + 92. (0.00467) RY ( 1) C 5 s( 1.03%)p96.12( 98.97%) + 0.0000 0.0217 0.0991 -0.0209 -0.3553 + 0.0093 -0.9290 0.0000 0.0000 + 93. (0.00431) RY ( 2) C 5 s( 2.55%)p38.20( 97.45%) + 0.0000 0.0060 0.1596 0.0091 0.9275 + 0.0151 -0.3376 0.0000 0.0000 + 94. (0.00077) RY ( 3) C 5 s( 96.46%)p 0.04( 3.54%) + 0.0000 -0.0046 0.9821 -0.0064 -0.1146 + -0.0130 0.1485 0.0000 0.0000 + 95. (0.00015) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0022 1.0000 + 96. (0.00426) RY ( 1) C 6 s( 1.94%)p50.59( 98.06%) + 0.0000 -0.0068 0.1391 0.0214 0.8018 + 0.0037 0.5807 0.0000 0.0000 + 97. (0.00337) RY ( 2) C 6 s( 3.53%)p27.34( 96.47%) + 0.0000 0.0213 0.1867 -0.0039 -0.5967 + -0.0244 0.7798 0.0000 0.0000 + 98. (0.00098) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0003 1.0000 + 99. (0.00073) RY ( 4) C 6 s( 94.56%)p 0.06( 5.44%) + 0.0000 -0.0043 0.9724 -0.0164 0.0001 + 0.0056 -0.2325 0.0000 0.0000 + 100. (0.00562) RY ( 1) C 7 s( 2.37%)p41.24( 97.63%) + 0.0000 0.0039 0.1538 0.0121 -0.6344 + 0.0333 0.7567 0.0000 0.0000 + 101. (0.00363) RY ( 2) C 7 s( 0.59%)p99.99( 99.41%) + 0.0000 -0.0026 0.0770 0.0423 -0.7552 + 0.0005 -0.6495 0.0000 0.0000 + 102. (0.00056) RY ( 3) C 7 s( 97.00%)p 0.03( 3.00%) + 0.0000 -0.0057 0.9849 0.0004 0.1578 + -0.0254 -0.0668 0.0000 0.0000 + 103. (0.00027) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0085 1.0000 + 104. (0.00196) RY ( 1) C 8 s( 1.06%)p93.06( 98.94%) + 0.0000 0.0065 0.1029 -0.0041 -0.1019 + 0.0054 0.9894 0.0000 0.0000 + 105. (0.00154) RY ( 2) C 8 s( 3.92%)p24.52( 96.08%) + 0.0000 0.0006 0.1979 -0.0264 0.9766 + -0.0034 0.0799 0.0000 0.0000 + 106. (0.00031) RY ( 3) C 8 s( 95.01%)p 0.05( 4.99%) + 0.0000 -0.0031 0.9747 0.0016 -0.1877 + -0.0097 -0.1206 0.0000 0.0000 + 107. (0.00013) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0163 0.9999 + 108. (0.00273) RY ( 1) C 9 s( 1.79%)p54.95( 98.21%) + 0.0000 0.0113 0.1332 0.0317 0.9557 + -0.0070 0.2602 0.0000 0.0000 + 109. (0.00179) RY ( 2) C 9 s( 6.04%)p15.55( 93.96%) + 0.0000 -0.0149 0.2454 0.0020 -0.2862 + -0.0515 0.9247 0.0000 0.0000 + 110. (0.00098) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0181 0.9998 + 111. (0.00027) RY ( 4) C 9 s( 92.18%)p 0.08( 7.82%) + 0.0000 0.0009 0.9601 -0.0073 -0.0592 + -0.0025 -0.2732 0.0000 0.0000 + 112. (0.00382) RY ( 1) C 10 s( 1.00%)p98.58( 99.00%) + 0.0000 0.0011 0.1002 0.0340 0.1731 + -0.0058 -0.9792 0.0000 0.0000 + 113. (0.00230) RY ( 2) C 10 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0126 0.0322 -0.0257 0.9827 + -0.0379 0.1764 0.0000 0.0000 + 114. (0.00025) RY ( 3) C 10 s( 98.87%)p 0.01( 1.13%) + 0.0000 -0.0030 0.9944 -0.0034 -0.0487 + 0.0151 0.0929 0.0000 0.0000 + 115. (0.00018) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0159 0.9999 + 116. (0.00118) RY ( 1) H 11 s(100.00%) + -0.0025 1.0000 + 117. (0.00078) RY ( 1) H 12 s(100.00%) + -0.0020 1.0000 + 118. (0.00120) RY ( 1) H 13 s(100.00%) + -0.0027 1.0000 + 119. (0.00092) RY ( 1) H 14 s(100.00%) + -0.0014 1.0000 + 120. (0.00092) RY ( 1) H 15 s(100.00%) + -0.0014 1.0000 + 121. (0.00058) RY ( 1) H 16 s(100.00%) + -0.0019 1.0000 + 122. (0.00063) RY ( 1) H 17 s(100.00%) + -0.0022 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.5 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 1.2 169.3 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.4 2.5 90.0 289.9 2.0 + 29. BD ( 2) C 2- C 3 90.0 107.9 179.8 347.7 90.1 0.2 52.7 90.1 + 30. BD ( 1) C 2- C 7 90.0 229.3 90.0 231.9 2.6 90.0 47.2 2.1 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.7 2.9 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.2 103.9 90.1 179.9 139.9 90.0 + 36. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.3 2.2 + 37. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.9 6.3 90.0 4.6 4.5 + 38. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.1 2.4 90.0 168.7 1.2 + 39. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.5 90.0 0.2 289.0 90.1 + 40. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.5 6.0 90.0 34.1 3.4 + 42. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.4 3.7 90.0 315.6 4.2 + 45. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.3 3.7 90.0 246.8 3.7 + 46. BD ( 2) C 9- C 10 90.0 70.6 179.8 216.8 90.2 0.2 111.0 90.2 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.82 3.90 0.050 + 21. CR ( 1) C 8 106. RY ( 3) C 8 0.54 11.41 0.070 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.78 2.12 0.036 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 3.07 1.01 0.050 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 3.05 1.01 0.050 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 1.13 1.46 0.036 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 15.26 0.41 0.070 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 2.24 1.30 0.048 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 2.19 1.32 0.048 + 27. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 2.47 1.98 0.062 + 27. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 2.35 1.94 0.060 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 3.76 1.37 0.064 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 2.61 1.39 0.054 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 1.92 1.30 0.045 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 1.53 1.29 0.040 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 1.70 1.29 0.042 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 1.16 2.12 0.044 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 1.44 1.71 0.044 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 1.40 2.03 0.048 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.62 1.76 0.029 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 30.81 0.40 0.100 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 31.58 0.41 0.101 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 1.48 1.01 0.035 + 29. BD ( 2) C 2- C 3 91. RY ( 4) C 4 0.80 1.27 0.028 + 29. BD ( 2) C 2- C 3 103. RY ( 4) C 7 1.18 1.27 0.034 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 3.71 1.37 0.064 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 1.59 1.29 0.040 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 3.19 1.41 0.060 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 3.19 1.21 0.055 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 1.94 1.29 0.045 + 30. BD ( 1) C 2- C 7 84. RY ( 1) C 3 1.22 2.07 0.045 + 30. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.93 1.74 0.036 + 30. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.84 2.24 0.039 + 30. BD ( 1) C 2- C 7 97. RY ( 2) C 6 2.14 1.99 0.058 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 3.70 0.88 0.051 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 3.00 1.35 0.057 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 1.58 1.27 0.040 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 3.11 1.38 0.059 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 1.45 1.27 0.038 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 3.30 1.26 0.058 + 31. BD ( 1) C 3- C 4 80. RY ( 1) C 2 1.67 1.79 0.049 + 31. BD ( 1) C 3- C 4 81. RY ( 2) C 2 1.01 2.06 0.041 + 31. BD ( 1) C 3- C 4 92. RY ( 1) C 5 1.13 2.15 0.044 + 31. BD ( 1) C 3- C 4 93. RY ( 2) C 5 1.78 2.14 0.055 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.86 0.76 0.023 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.95 1.23 0.030 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 2.76 1.23 0.052 + 32. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 1.01 1.25 0.032 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 2.54 1.27 0.051 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 1.56 1.94 0.049 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 1.36 1.98 0.046 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 2.81 1.37 0.055 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 1.61 1.27 0.040 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 1.78 1.27 0.042 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 4.19 1.35 0.067 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 3.46 1.27 0.059 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 1.31 1.19 0.035 + 33. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.57 2.05 0.030 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 2.16 1.72 0.055 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 1.04 2.23 0.043 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.90 1.97 0.038 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 1.43 2.00 0.048 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 39.36 0.36 0.106 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 33.63 0.39 0.102 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 15.56 0.41 0.071 + 34. BD ( 2) C 4- C 5 87. RY ( 4) C 3 0.80 1.24 0.028 + 34. BD ( 2) C 4- C 5 98. RY ( 3) C 6 0.59 1.31 0.025 + 34. BD ( 2) C 4- C 5 115. RY ( 4) C 10 0.60 1.24 0.024 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 2.75 1.23 0.052 + 35. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.94 1.25 0.031 + 35. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 1.12 1.27 0.034 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 3.06 1.23 0.055 + 35. BD ( 1) C 4- H 12 84. RY ( 1) C 3 1.37 1.93 0.046 + 35. BD ( 1) C 4- H 12 93. RY ( 2) C 5 1.58 2.03 0.050 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 4.17 1.37 0.067 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 2.07 1.25 0.045 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 2.28 1.24 0.048 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 4.01 1.37 0.066 + 36. BD ( 1) C 5- C 6 62. BD*( 1) C 6- C 8 1.74 1.17 0.040 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 2.17 1.24 0.046 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.98 1.15 0.030 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 1.89 1.25 0.043 + 36. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.68 2.08 0.034 + 36. BD ( 1) C 5- C 6 89. RY ( 2) C 4 1.60 1.67 0.046 + 36. BD ( 1) C 5- C 6 101. RY ( 2) C 7 2.24 1.71 0.055 + 36. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.60 1.63 0.028 + 36. BD ( 1) C 5- C 6 112. RY ( 1) C 10 1.10 1.98 0.042 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 1.15 1.32 0.035 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 3.34 1.34 0.060 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 2.15 1.30 0.047 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 2.36 1.34 0.050 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.79 1.14 0.027 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 1.15 1.13 0.032 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 2.05 1.39 0.048 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 3.37 1.23 0.057 + 37. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.86 1.22 0.029 + 37. BD ( 1) C 5- C 10 88. RY ( 1) C 4 2.03 2.05 0.058 + 37. BD ( 1) C 5- C 10 96. RY ( 1) C 6 1.51 2.18 0.051 + 37. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.70 1.98 0.033 + 37. BD ( 1) C 5- C 10 109. RY ( 2) C 9 1.24 1.58 0.040 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 3.56 0.89 0.050 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 3.25 1.35 0.059 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 4.07 1.35 0.066 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 1.15 1.27 0.034 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 2.66 1.20 0.050 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 2.02 1.27 0.045 + 38. BD ( 1) C 6- C 7 80. RY ( 1) C 2 2.05 1.80 0.054 + 38. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.79 2.07 0.036 + 38. BD ( 1) C 6- C 7 92. RY ( 1) C 5 1.64 2.16 0.053 + 38. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.91 1.68 0.035 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 35.75 0.37 0.102 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 31.98 0.39 0.100 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.52 1.27 0.023 + 39. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.61 1.32 0.025 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 1.41 1.28 0.038 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 2.59 1.32 0.052 + 40. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 1.81 1.28 0.043 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.86 1.20 0.029 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 2.81 1.33 0.055 + 40. BD ( 1) C 6- C 8 64. BD*( 1) C 8- C 9 0.97 1.11 0.029 + 40. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 14 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 15 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 67. BD*( 1) C 9- C 10 0.61 1.37 0.026 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 2.18 1.21 0.046 + 40. BD ( 1) C 6- C 8 93. RY ( 2) C 5 1.33 2.08 0.047 + 40. BD ( 1) C 6- C 8 100. RY ( 1) C 7 1.85 1.94 0.053 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.81 0.76 0.022 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 2.57 1.23 0.050 + 41. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.97 1.23 0.031 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 2.98 1.23 0.054 + 41. BD ( 1) C 7- H 13 60. BD*( 1) C 6- C 7 1.34 1.27 0.037 + 41. BD ( 1) C 7- H 13 62. BD*( 1) C 6- C 8 0.51 1.07 0.021 + 41. BD ( 1) C 7- H 13 81. RY ( 2) C 2 1.68 1.95 0.051 + 41. BD ( 1) C 7- H 13 96. RY ( 1) C 6 1.92 2.11 0.057 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.85 1.28 0.029 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 1.34 1.20 0.036 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 3.00 1.32 0.056 + 42. BD ( 1) C 8- C 9 62. BD*( 1) C 6- C 8 0.97 1.12 0.030 + 42. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 14 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 15 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 1.47 1.37 0.040 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 4.01 1.20 0.062 + 42. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.74 1.90 0.033 + 42. BD ( 1) C 8- C 9 113. RY ( 2) C 10 1.78 1.67 0.049 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 43. BD ( 1) C 8- H 14 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 43. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.69 1.57 0.029 + 43. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.67 1.49 0.028 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 44. BD ( 1) C 8- H 15 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 44. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.69 1.57 0.029 + 44. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.67 1.49 0.028 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 2.50 1.41 0.053 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 2.08 1.29 0.046 + 45. BD ( 1) C 9- C 10 62. BD*( 1) C 6- C 8 0.69 1.21 0.026 + 45. BD ( 1) C 9- C 10 64. BD*( 1) C 8- C 9 1.26 1.20 0.035 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 2.05 1.30 0.046 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 2.41 1.29 0.050 + 45. BD ( 1) C 9- C 10 92. RY ( 1) C 5 1.77 2.18 0.055 + 45. BD ( 1) C 9- C 10 93. RY ( 2) C 5 0.52 2.17 0.030 + 45. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.95 1.67 0.036 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 21.66 0.42 0.086 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 3.04 0.87 0.046 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 3.04 0.87 0.046 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 2.32 1.16 0.046 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 0.97 1.08 0.029 + 47. BD ( 1) C 9- H 16 67. BD*( 1) C 9- C 10 1.34 1.33 0.038 + 47. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.53 1.56 0.026 + 47. BD ( 1) C 9- H 16 112. RY ( 1) C 10 1.41 1.89 0.046 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 1.20 1.24 0.034 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 2.46 1.06 0.046 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 1.63 1.33 0.041 + 48. BD ( 1) C 10- H 17 92. RY ( 1) C 5 1.09 2.05 0.042 + 48. BD ( 1) C 10- H 17 108. RY ( 1) C 9 1.45 1.92 0.047 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.20939 + 2. CR ( 2)Br 1 2.00000 -451.69566 + 3. CR ( 3)Br 1 1.99999 -79.69856 + 4. CR ( 4)Br 1 2.00000 -7.16810 + 5. CR ( 5)Br 1 1.99999 -55.66605 + 6. CR ( 6)Br 1 2.00000 -7.15460 + 7. CR ( 7)Br 1 1.99999 -55.66270 + 8. CR ( 8)Br 1 2.00000 -7.15413 + 9. CR ( 9)Br 1 2.00000 -55.66254 + 10. CR (10)Br 1 1.99965 -2.76740 + 11. CR (11)Br 1 1.99988 -2.76707 + 12. CR (12)Br 1 1.99999 -2.75650 + 13. CR (13)Br 1 1.99946 -2.76757 73(g) + 14. CR (14)Br 1 1.99980 -2.75997 + 15. CR ( 1) C 2 1.99989 -10.28891 + 16. CR ( 1) C 3 1.99986 -10.24310 + 17. CR ( 1) C 4 1.99984 -10.24252 + 18. CR ( 1) C 5 1.99990 -10.24573 + 19. CR ( 1) C 6 1.99991 -10.24899 + 20. CR ( 1) C 7 1.99984 -10.24564 + 21. CR ( 1) C 8 1.99976 -10.24778 106(g) + 22. CR ( 1) C 9 1.99989 -10.24122 + 23. CR ( 1) C 10 1.99985 -10.23911 + 24. LP ( 1)Br 1 1.99729 -0.75336 81(v) + 25. LP ( 2)Br 1 1.98206 -0.35738 50(v),52(v),80(v) + 26. LP ( 3)Br 1 1.94674 -0.35271 51(v) + 27. BD ( 1)Br 1- C 2 1.98760 -0.62540 84(v),100(v),53(v),60(v) + 28. BD ( 1) C 2- C 3 1.98068 -0.71607 52(g),53(g),54(g),63(v) + 57(v),89(v),100(v),88(v) + 101(v) + 29. BD ( 2) C 2- C 3 1.69073 -0.32665 61(v),56(v),71(v),103(v) + 91(v) + 30. BD ( 1) C 2- C 7 1.97911 -0.71388 50(g),60(g),62(v),97(v) + 63(g),54(v),84(v),85(v) + 96(v) + 31. BD ( 1) C 3- C 4 1.97352 -0.69052 49(v),59(v),55(g),50(g) + 93(v),80(v),54(g),57(g) + 92(v),81(v) + 32. BD ( 1) C 3- H 11 1.98219 -0.57467 52(v),55(v),81(v),88(v) + 53(g),50(g),49(v) + 33. BD ( 1) C 4- C 5 1.97606 -0.69480 58(g),59(g),53(g),85(v) + 57(g),54(v),112(v),62(v) + 96(v),97(v),84(v) + 34. BD ( 2) C 4- C 5 1.63702 -0.30642 51(v),61(v),68(v),87(v) + 115(v),98(v) + 35. BD ( 1) C 4- H 12 1.98278 -0.57466 58(v),50(v),93(v),84(v) + 55(g),53(g) + 36. BD ( 1) C 5- C 6 1.96637 -0.67286 55(g),60(g),59(g),101(v) + 63(v),57(v),70(v),62(g) + 89(v),112(v),64(v),88(v) + 105(v) + 37. BD ( 1) C 5- C 10 1.97393 -0.64497 69(v),55(g),60(v),58(g) + 67(g),88(v),96(v),109(v) + 53(v),64(v),70(g),62(v) + 108(v) + 38. BD ( 1) C 6- C 7 1.97096 -0.69996 58(g),49(v),52(g),62(g) + 80(v),63(g),92(v),59(v) + 104(v),81(v) + 39. BD ( 2) C 6- C 7 1.67075 -0.31423 51(v),56(v),65(v),66(v) + 95(v),82(v) + 40. BD ( 1) C 6- C 8 1.97713 -0.62849 60(g),55(v),69(v),100(v) + 58(g),52(v),93(v),64(g) + 59(v),65(g),66(g),67(v) + 41. BD ( 1) C 7- H 13 1.98153 -0.57697 58(v),50(v),96(v),81(v) + 60(g),52(g),49(v),62(v) + 42. BD ( 1) C 8- C 9 1.98195 -0.62458 70(v),60(v),113(v),67(g) + 59(v),62(g),58(v),65(g) + 66(g),97(v) + 43. BD ( 1) C 8- H 14 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 44. BD ( 1) C 8- H 15 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 45. BD ( 1) C 9- C 10 1.98472 -0.71513 55(v),70(g),59(g),69(g) + 92(v),64(g),105(v),62(v) + 93(v) + 46. BD ( 2) C 9- C 10 1.92161 -0.34718 56(v),65(v),66(v) + 47. BD ( 1) C 9- H 16 1.98792 -0.58652 59(v),112(v),67(g),62(v) + 104(v) + 48. BD ( 1) C 10- H 17 1.98645 -0.58348 64(v),67(g),108(v),58(v) + 92(v) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.02396 0.18507 + 50. BD*( 1) C 2- C 3 0.02170 0.65744 + 51. BD*( 2) C 2- C 3 0.39568 0.05335 + 52. BD*( 1) C 2- C 7 0.02166 0.65480 + 53. BD*( 1) C 3- C 4 0.01507 0.67466 + 54. BD*( 1) C 3- H 11 0.01081 0.57997 + 55. BD*( 1) C 4- C 5 0.02166 0.69243 + 56. BD*( 2) C 4- C 5 0.37103 0.07759 + 57. BD*( 1) C 4- H 12 0.01130 0.57468 + 58. BD*( 1) C 5- C 6 0.02592 0.65494 + 59. BD*( 1) C 5- C 10 0.02259 0.57064 + 60. BD*( 1) C 6- C 7 0.02212 0.69768 + 61. BD*( 2) C 6- C 7 0.32383 0.08132 + 62. BD*( 1) C 6- C 8 0.01881 0.49656 + 63. BD*( 1) C 7- H 13 0.01258 0.57211 + 64. BD*( 1) C 8- C 9 0.01172 0.48067 + 65. BD*( 1) C 8- H 14 0.01110 0.52188 + 66. BD*( 1) C 8- H 15 0.01110 0.52189 + 67. BD*( 1) C 9- C 10 0.00983 0.74236 + 68. BD*( 2) C 9- C 10 0.08503 0.10455 + 69. BD*( 1) C 9- H 16 0.01045 0.58177 + 70. BD*( 1) C 10- H 17 0.01223 0.57986 + 71. RY ( 1)Br 1 0.00213 0.68706 + 72. RY ( 2)Br 1 0.00095 0.75126 + 73. RY ( 3)Br 1 0.00059 1.13168 + 74. RY ( 4)Br 1 0.00024 0.81748 + 75. RY ( 5)Br 1 0.00010 0.94274 + 76. RY ( 6)Br 1 0.00004 0.65260 + 77. RY ( 7)Br 1 0.00003 0.67945 + 78. RY ( 8)Br 1 0.00002 0.77193 + 79. RY ( 9)Br 1 0.00001 0.72259 + 80. RY ( 1) C 2 0.00637 1.10197 + 81. RY ( 2) C 2 0.00507 1.36901 + 82. RY ( 3) C 2 0.00077 0.95255 + 83. RY ( 4) C 2 0.00036 0.72234 + 84. RY ( 1) C 3 0.00533 1.35651 + 85. RY ( 2) C 3 0.00335 1.03000 + 86. RY ( 3) C 3 0.00044 0.73316 + 87. RY ( 4) C 3 0.00035 0.93713 + 88. RY ( 1) C 4 0.00457 1.40711 + 89. RY ( 2) C 4 0.00343 0.99410 + 90. RY ( 3) C 4 0.00034 0.74170 + 91. RY ( 4) C 4 0.00026 0.93913 + 92. RY ( 1) C 5 0.00467 1.46406 + 93. RY ( 2) C 5 0.00431 1.45260 + 94. RY ( 3) C 5 0.00077 0.76090 + 95. RY ( 4) C 5 0.00015 1.00126 + 96. RY ( 1) C 6 0.00426 1.53070 + 97. RY ( 2) C 6 0.00337 1.27735 + 98. RY ( 3) C 6 0.00098 1.00390 + 99. RY ( 4) C 6 0.00073 0.77420 + 100. RY ( 1) C 7 0.00562 1.31629 + 101. RY ( 2) C 7 0.00363 1.04035 + 102. RY ( 3) C 7 0.00056 0.73026 + 103. RY ( 4) C 7 0.00027 0.93950 + 104. RY ( 1) C 8 0.00196 0.97685 + 105. RY ( 2) C 8 0.00154 0.95755 + 106. RY ( 3) C 8 0.00031 1.16557 + 107. RY ( 4) C 8 0.00013 1.07720 + 108. RY ( 1) C 9 0.00273 1.33924 + 109. RY ( 2) C 9 0.00179 0.93692 + 110. RY ( 3) C 9 0.00098 0.92954 + 111. RY ( 4) C 9 0.00027 0.76543 + 112. RY ( 1) C 10 0.00382 1.30542 + 113. RY ( 2) C 10 0.00230 1.04074 + 114. RY ( 3) C 10 0.00025 0.72334 + 115. RY ( 4) C 10 0.00018 0.93143 + 116. RY ( 1) H 11 0.00118 0.61866 + 117. RY ( 1) H 12 0.00078 0.61918 + 118. RY ( 1) H 13 0.00120 0.62168 + 119. RY ( 1) H 14 0.00092 0.61235 + 120. RY ( 1) H 15 0.00092 0.61235 + 121. RY ( 1) H 16 0.00058 0.59757 + 122. RY ( 1) H 17 0.00063 0.60585 + ------------------------------- + Total Lewis 94.44324 ( 98.3784%) + Valence non-Lewis 1.47019 ( 1.5314%) + Rydberg non-Lewis 0.08656 ( 0.0902%) + ------------------------------- + Total unit 1 96.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.20939 1. CR ( 1)Br 1 + 2. 2.00000 -451.69566 2. CR ( 2)Br 1 + 3. 2.00000 -7.16810 4. CR ( 4)Br 1 + 4. 2.00000 -7.15460 6. CR ( 6)Br 1 + 5. 2.00000 -7.15413 8. CR ( 8)Br 1 + 6. 2.00000 -55.66254 9. CR ( 9)Br 1 + 7. 1.99999 -55.66270 7. CR ( 7)Br 1 + 8. 1.99999 -79.69856 3. CR ( 3)Br 1 + 9. 1.99999 -2.75650 12. CR (12)Br 1 + 10. 1.99999 -55.66605 5. CR ( 5)Br 1 + 11. 1.99991 -10.24899 19. CR ( 1) C 6 + 12. 1.99990 -10.24573 18. CR ( 1) C 5 + 13. 1.99989 -10.28891 15. CR ( 1) C 2 + 14. 1.99989 -10.24122 22. CR ( 1) C 9 + 15. 1.99988 -2.76707 11. CR (11)Br 1 + 16. 1.99986 -10.24310 16. CR ( 1) C 3 + 17. 1.99985 -10.23911 23. CR ( 1) C 10 + 18. 1.99984 -10.24564 20. CR ( 1) C 7 + 19. 1.99984 -10.24252 17. CR ( 1) C 4 + 20. 1.99980 -2.75997 14. CR (14)Br 1 + 21. 1.99976 -10.24778 21. CR ( 1) C 8 + 22. 1.99965 -2.76740 10. CR (10)Br 1 + 23. 1.99946 -2.76757 13. CR (13)Br 1 + 24. 1.99729 -0.75336 24. LP ( 1)Br 1 + 25. 1.98792 -0.58652 47. BD ( 1) C 9- H 16 + 26. 1.98760 -0.62540 27. BD ( 1)Br 1- C 2 + 27. 1.98645 -0.58348 48. BD ( 1) C 10- H 17 + 28. 1.98472 -0.71513 45. BD ( 1) C 9- C 10 + 29. 1.98278 -0.57466 35. BD ( 1) C 4- H 12 + 30. 1.98219 -0.57467 32. BD ( 1) C 3- H 11 + 31. 1.98206 -0.35738 25. LP ( 2)Br 1 + 32. 1.98195 -0.62458 42. BD ( 1) C 8- C 9 + 33. 1.98153 -0.57697 41. BD ( 1) C 7- H 13 + 34. 1.98068 -0.71607 28. BD ( 1) C 2- C 3 + 35. 1.97911 -0.71388 30. BD ( 1) C 2- C 7 + 36. 1.97713 -0.62849 40. BD ( 1) C 6- C 8 + 37. 1.97606 -0.69480 33. BD ( 1) C 4- C 5 + 38. 1.97393 -0.64497 37. BD ( 1) C 5- C 10 + 39. 1.97352 -0.69052 31. BD ( 1) C 3- C 4 + 40. 1.97096 -0.69996 38. BD ( 1) C 6- C 7 + 41. 1.96637 -0.67286 36. BD ( 1) C 5- C 6 + 42. 1.96332 -0.56429 43. BD ( 1) C 8- H 14 + 43. 1.96332 -0.56429 44. BD ( 1) C 8- H 15 + 44. 1.94674 -0.35271 26. LP ( 3)Br 1 + 45. 1.92161 -0.34718 46. BD ( 2) C 9- C 10 + 46. 1.69073 -0.32665 29. BD ( 2) C 2- C 3 + 47. 1.67075 -0.31423 39. BD ( 2) C 6- C 7 + 48. 1.63702 -0.30642 34. BD ( 2) C 4- C 5 + 49. 0.39568 0.05335 51. BD*( 2) C 2- C 3 + 50. 0.37103 0.07759 56. BD*( 2) C 4- C 5 + 51. 0.32383 0.08132 61. BD*( 2) C 6- C 7 + 52. 0.08503 0.10455 68. BD*( 2) C 9- C 10 + 53. 0.02592 0.65494 58. BD*( 1) C 5- C 6 + 54. 0.02396 0.18507 49. BD*( 1)Br 1- C 2 + 55. 0.02259 0.57064 59. BD*( 1) C 5- C 10 + 56. 0.02212 0.69768 60. BD*( 1) C 6- C 7 + 57. 0.02170 0.65744 50. BD*( 1) C 2- C 3 + 58. 0.02166 0.65480 52. BD*( 1) C 2- C 7 + 59. 0.02166 0.69243 55. BD*( 1) C 4- C 5 + 60. 0.01881 0.49656 62. BD*( 1) C 6- C 8 + 61. 0.01507 0.67466 53. BD*( 1) C 3- C 4 + 62. 0.01258 0.57211 63. BD*( 1) C 7- H 13 + 63. 0.01223 0.57986 70. BD*( 1) C 10- H 17 + 64. 0.01172 0.48067 64. BD*( 1) C 8- C 9 + 65. 0.01130 0.57468 57. BD*( 1) C 4- H 12 + 66. 0.01110 0.52188 65. BD*( 1) C 8- H 14 + 67. 0.01110 0.52189 66. BD*( 1) C 8- H 15 + 68. 0.01081 0.57997 54. BD*( 1) C 3- H 11 + 69. 0.01045 0.58177 69. BD*( 1) C 9- H 16 + 70. 0.00983 0.74236 67. BD*( 1) C 9- C 10 + 71. 0.00637 1.10197 80. RY ( 1) C 2 + 72. 0.00562 1.31629 100. RY ( 1) C 7 + 73. 0.00533 1.35651 84. RY ( 1) C 3 + 74. 0.00507 1.36901 81. RY ( 2) C 2 + 75. 0.00467 1.46406 92. RY ( 1) C 5 + 76. 0.00457 1.40711 88. RY ( 1) C 4 + 77. 0.00431 1.45260 93. RY ( 2) C 5 + 78. 0.00426 1.53070 96. RY ( 1) C 6 + 79. 0.00382 1.30542 112. RY ( 1) C 10 + 80. 0.00363 1.04035 101. RY ( 2) C 7 + 81. 0.00343 0.99410 89. RY ( 2) C 4 + 82. 0.00337 1.27735 97. RY ( 2) C 6 + 83. 0.00335 1.03000 85. RY ( 2) C 3 + 84. 0.00273 1.33924 108. RY ( 1) C 9 + 85. 0.00230 1.04074 113. RY ( 2) C 10 + 86. 0.00213 0.68706 71. RY ( 1)Br 1 + 87. 0.00196 0.97685 104. RY ( 1) C 8 + 88. 0.00179 0.93692 109. RY ( 2) C 9 + 89. 0.00154 0.95755 105. RY ( 2) C 8 + 90. 0.00120 0.62168 118. RY ( 1) H 13 + 91. 0.00118 0.61866 116. RY ( 1) H 11 + 92. 0.00098 1.00390 98. RY ( 3) C 6 + 93. 0.00098 0.92954 110. RY ( 3) C 9 + 94. 0.00095 0.75126 72. RY ( 2)Br 1 + 95. 0.00092 0.61235 119. RY ( 1) H 14 + 96. 0.00092 0.61235 120. RY ( 1) H 15 + 97. 0.00078 0.61918 117. RY ( 1) H 12 + 98. 0.00077 0.95255 82. RY ( 3) C 2 + 99. 0.00077 0.76090 94. RY ( 3) C 5 + 100. 0.00073 0.77420 99. RY ( 4) C 6 + 101. 0.00063 0.60585 122. RY ( 1) H 17 + 102. 0.00059 1.13168 73. RY ( 3)Br 1 + 103. 0.00058 0.59757 121. RY ( 1) H 16 + 104. 0.00056 0.73026 102. RY ( 3) C 7 + 105. 0.00044 0.73316 86. RY ( 3) C 3 + 106. 0.00036 0.72234 83. RY ( 4) C 2 + 107. 0.00035 0.93713 87. RY ( 4) C 3 + 108. 0.00034 0.74170 90. RY ( 3) C 4 + 109. 0.00031 1.16557 106. RY ( 3) C 8 + 110. 0.00027 0.93950 103. RY ( 4) C 7 + 111. 0.00027 0.76543 111. RY ( 4) C 9 + 112. 0.00026 0.93913 91. RY ( 4) C 4 + 113. 0.00025 0.72334 114. RY ( 3) C 10 + 114. 0.00024 0.81748 74. RY ( 4)Br 1 + 115. 0.00018 0.93143 115. RY ( 4) C 10 + 116. 0.00015 1.00126 95. RY ( 4) C 5 + 117. 0.00013 1.07720 107. RY ( 4) C 8 + 118. 0.00010 0.94274 75. RY ( 5)Br 1 + 119. 0.00004 0.65260 76. RY ( 6)Br 1 + 120. 0.00003 0.67945 77. RY ( 7)Br 1 + 121. 0.00002 0.77193 78. RY ( 8)Br 1 + 122. 0.00001 0.72259 79. RY ( 9)Br 1 + + NBO analysis completed in 0.28 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 577641 words (4.41 MB) + Maximum scratch memory used by G16NBO was 31476 words (0.24 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Read unf file /home/rpaton/opt/midi/Gau-800706.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 122 NBsUse= 122 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 122 LenBuf= 2048 NRI=1 N= 122 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 14884 LenBuf= 2048 NRI=1 N= 122 122 + Store file 10524 Len= 14884. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2907.05024433 dipole= -0.826000196428 -0.111557368737 0.000003007177 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1\RPATON\25-Sep-2024\0\\# pop=( + nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr37_wb97xd_popncreated b + y GaussianPrep\\0,1\Br,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446 + ,0.000001\C,0,-0.37101,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.9049 + 89,0.734077,0.000001\C,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.8 + 96102,0.000001\C,0,2.660896,-1.518646,-0.000002\C,0,3.820709,-0.536453 + ,0.000003\C,0,3.374014,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.00 + 0001\H,0,1.323319,2.813565,-0.000001\H,0,-0.243878,-1.923353,0.000001\ + H,0,2.678712,-2.170892,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4 + .858615,-0.849924,0.000004\H,0,3.984697,1.625871,-0.000003\\Version=ES + 64L-G16RevC.01\State=1-A\HF=-2907.0502443\RMSD=9.672e-09\Dipole=0.8260 + 002,-0.1115574,-0.000003\Quadrupole=1.7812668,3.5151089,-5.2963757,-1. + 2090752,-0.0000089,0.0000005\PG=C01 [X(C9H7Br1)]\\@ + The archive entry for this job was punched. + + + OUR LITTLE SYSTEMS HAVE THEIR DAY, + THEY HAVE THEIR DAY AND CEASE TO BE. + THEY ARE BUT BROKEN LIGHTS OF THEE, + AND THOU, OH LORD, ART MORE THAN THEY. + ------------------- + LET KNOWLEDGE GROW FROM MORE TO MORE, + BUT MORE OF REVERENCE IN US DWELL. + THAT MIND AND SOUL, ACCORDING WELL, + MAY MAKE ONE MUSIC AS BEFORE..... + ------------------- + LORD TENNYSON + Job cpu time: 0 days 0 hours 2 minutes 36.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:36:18 2024. diff --git a/tests/arbr12/midi/fukui/arbr39_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr39_wb97xd_popn.log new file mode 100644 index 0000000..cda57fc --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr39_wb97xd_popn.log @@ -0,0 +1,2776 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr39_wb97xd_popn.com + Output=popn/arbr39_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-802000.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 802001. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr39_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr39_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 1.73824 -2.17925 -0.00002 + C 1.61674 -0.96798 -0.00005 + C 0.35667 -0.18832 -0.00002 + C -0.93694 -0.68651 -0.00001 + C -1.9807 0.22593 0. + Br -3.77499 -0.39079 0.00001 + C -1.72858 1.59961 0. + C -0.42166 2.07936 -0.00001 + C 0.62935 1.17211 -0.00002 + C 2.12467 1.44088 -0.00002 + C 2.76929 0.03689 -0.00001 + C 3.8625 -0.23845 1.09252 + C 4.97313 -0.08005 0.00005 + C 3.86256 -0.23844 -1.09249 + H -1.10641 -1.75988 -0.00002 + H -2.56402 2.29343 0.00001 + H -0.23869 3.15145 0. + H 2.41729 2.02233 0.88534 + H 2.41729 2.02232 -0.88539 + H 3.88522 0.45136 1.94188 + H 3.78742 -1.27299 1.44727 + H 5.77116 -0.82791 0.00006 + H 5.41455 0.92283 0.00007 + H 3.88532 0.45139 -1.94183 + H 3.7875 -1.27297 -1.44726 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 1.738242 -2.179249 -0.000018 + 2 6 0 1.616738 -0.967983 -0.000049 + 3 6 0 0.356671 -0.188322 -0.000024 + 4 6 0 -0.936935 -0.686511 -0.000014 + 5 6 0 -1.980704 0.225925 -0.000001 + 6 35 0 -3.774990 -0.390785 0.000009 + 7 6 0 -1.728578 1.599610 0.000003 + 8 6 0 -0.421663 2.079362 -0.000005 + 9 6 0 0.629352 1.172106 -0.000017 + 10 6 0 2.124675 1.440875 -0.000018 + 11 6 0 2.769285 0.036889 -0.000011 + 12 6 0 3.862498 -0.238450 1.092524 + 13 6 0 4.973126 -0.080051 0.000047 + 14 6 0 3.862555 -0.238437 -1.092489 + 15 1 0 -1.106411 -1.759875 -0.000020 + 16 1 0 -2.564021 2.293433 0.000013 + 17 1 0 -0.238690 3.151454 0.000001 + 18 1 0 2.417287 2.022329 0.885343 + 19 1 0 2.417288 2.022321 -0.885385 + 20 1 0 3.885215 0.451364 1.941875 + 21 1 0 3.787422 -1.272990 1.447274 + 22 1 0 5.771158 -0.827908 0.000064 + 23 1 0 5.414550 0.922830 0.000065 + 24 1 0 3.885317 0.451387 -1.941831 + 25 1 0 3.787496 -1.272972 -1.447255 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.217345 0.000000 + 3 C 2.423330 1.481769 0.000000 + 4 C 3.063468 2.569138 1.386221 0.000000 + 5 C 4.428930 3.790383 2.373799 1.386360 0.000000 + 6 Br 5.796062 5.422535 4.136619 2.853421 1.897312 + 7 C 5.128218 4.217069 2.746810 2.419307 1.396631 + 8 C 4.775035 3.666250 2.397539 2.813460 2.421949 + 9 C 3.530045 2.356886 1.387487 2.430579 2.776266 + 10 C 3.640691 2.461828 2.404188 3.728167 4.281383 + 11 C 2.444242 1.529095 2.423103 3.776159 4.753749 + 12 C 3.077793 2.601802 3.672465 4.942566 5.962572 + 13 C 3.856307 3.471853 4.617724 5.941095 6.960558 + 14 C 3.077816 2.601799 3.672494 4.942608 5.962620 + 15 H 2.875400 2.835954 2.147181 1.086661 2.169744 + 16 H 6.205993 5.302413 3.832695 3.395214 2.148220 + 17 H 5.685478 4.518006 3.392427 3.900964 3.404898 + 18 H 4.347209 3.219746 3.149125 4.401418 4.832518 + 19 H 4.347202 3.219723 3.149119 4.401416 4.832523 + 20 H 3.911594 3.306297 4.078087 5.321543 6.183099 + 21 H 2.667414 2.626717 3.878302 4.975756 6.132914 + 22 H 4.253297 4.156781 5.452132 6.709583 7.823166 + 23 H 4.810211 4.242470 5.178494 6.552201 7.428018 + 24 H 3.911626 3.306294 4.078135 5.321614 6.183182 + 25 H 2.667447 2.626712 3.878338 4.975811 6.132974 + 6 7 8 9 10 + 6 Br 0.000000 + 7 C 2.854728 0.000000 + 8 C 4.164904 1.392188 0.000000 + 9 C 4.673420 2.396371 1.388433 0.000000 + 10 C 6.177461 3.856521 2.625167 1.519285 0.000000 + 11 C 6.558235 4.761604 3.788647 2.422402 1.544894 + 12 C 7.716736 5.986000 4.991984 3.692770 2.652133 + 13 C 8.753633 6.908987 5.810922 4.520649 3.229069 + 14 C 7.716790 5.986044 4.992017 3.692794 2.652133 + 15 H 2.999287 3.416611 3.899823 3.407255 4.548045 + 16 H 2.944736 1.085981 2.153027 3.384524 4.765577 + 17 H 5.005285 2.151275 1.087594 2.161323 2.917460 + 18 H 6.704568 4.260366 2.974345 2.168745 1.098897 + 19 H 6.704574 4.260376 2.974356 2.168746 1.098898 + 20 H 7.947251 6.050125 4.997046 3.858893 2.801710 + 21 H 7.750028 6.385349 5.572188 4.248123 3.496347 + 22 H 9.556151 7.882822 6.841290 5.517085 4.294673 + 23 H 9.282954 7.175117 5.949702 4.791686 3.330413 + 24 H 7.947345 6.050203 4.997106 3.858936 2.801711 + 25 H 7.750098 6.385402 5.572225 4.248150 3.496346 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.569891 0.000000 + 13 C 2.206941 1.565915 0.000000 + 14 C 1.569889 2.185013 1.565915 0.000000 + 15 H 4.271929 5.310221 6.307343 5.310262 0.000000 + 16 H 5.791040 6.993151 7.902026 6.993197 4.307428 + 17 H 4.329946 5.431832 6.132345 5.431860 4.987393 + 18 H 2.202209 2.691223 3.425794 3.333419 5.244557 + 19 H 2.202210 3.333443 3.425823 2.691229 5.244553 + 20 H 2.277720 1.094421 2.288372 3.111865 5.794555 + 21 H 2.201595 1.096247 2.218888 2.743418 5.126531 + 22 H 3.123958 2.276821 1.093684 2.276821 6.940426 + 23 H 2.789681 2.225063 1.095731 2.225063 7.051230 + 24 H 2.277718 3.111865 2.288372 1.094421 5.794623 + 25 H 2.201591 2.743417 2.218888 1.096246 5.126587 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.478581 0.000000 + 18 H 5.066630 3.018769 0.000000 + 19 H 5.066643 3.018786 1.770728 0.000000 + 20 H 6.982599 5.297920 2.395622 3.551917 0.000000 + 21 H 7.426625 6.154663 3.612778 4.263524 1.796550 + 22 H 8.900448 7.207884 4.489546 4.489573 2.993985 + 23 H 8.095440 6.076667 3.313035 3.313077 2.516301 + 24 H 6.982682 5.297972 3.551885 2.395625 3.883706 + 25 H 7.426681 6.154695 4.263507 3.612772 3.803825 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.495541 0.000000 + 23 H 3.092505 1.786688 0.000000 + 24 H 3.803826 2.993985 2.516301 0.000000 + 25 H 2.894529 2.495542 3.092505 1.796549 0.000000 + Stoichiometry C12H11BrO + Framework group C1[X(C12H11BrO)] + Deg. of freedom 69 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 1.738242 -2.179249 -0.000018 + 2 6 0 1.616738 -0.967983 -0.000049 + 3 6 0 0.356671 -0.188322 -0.000024 + 4 6 0 -0.936935 -0.686511 -0.000014 + 5 6 0 -1.980704 0.225925 -0.000001 + 6 35 0 -3.774990 -0.390785 0.000009 + 7 6 0 -1.728578 1.599610 0.000003 + 8 6 0 -0.421663 2.079362 -0.000005 + 9 6 0 0.629352 1.172106 -0.000017 + 10 6 0 2.124675 1.440875 -0.000018 + 11 6 0 2.769285 0.036889 -0.000011 + 12 6 0 3.862498 -0.238450 1.092524 + 13 6 0 4.973126 -0.080051 0.000047 + 14 6 0 3.862555 -0.238437 -1.092489 + 15 1 0 -1.106411 -1.759875 -0.000020 + 16 1 0 -2.564021 2.293433 0.000013 + 17 1 0 -0.238690 3.151454 0.000001 + 18 1 0 2.417287 2.022329 0.885343 + 19 1 0 2.417288 2.022321 -0.885385 + 20 1 0 3.885215 0.451364 1.941875 + 21 1 0 3.787422 -1.272990 1.447274 + 22 1 0 5.771158 -0.827908 0.000064 + 23 1 0 5.414550 0.922830 0.000065 + 24 1 0 3.885317 0.451387 -1.941831 + 25 1 0 3.787496 -1.272972 -1.447255 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6574692 0.2219818 0.2023554 + Standard basis: MIDIx (5D, 7F) + There are 174 symmetry adapted cartesian basis functions of A symmetry. + There are 171 symmetry adapted basis functions of A symmetry. + 171 basis functions, 297 primitive gaussians, 174 cartesian basis functions + 63 alpha electrons 63 beta electrons + nuclear repulsion energy 1111.1768742269 Hartrees. + NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1111.1588590362 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 171 RedAO= T EigKep= 1.08D-03 NBF= 171 + NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3097.84042994 A.U. after 16 cycles + NFock= 16 Conv=0.36D-08 -V/T= 2.0026 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.15064 -62.58454 -56.17355 -56.16924 -56.16912 + Alpha occ. eigenvalues -- -19.14539 -10.32181 -10.30251 -10.26614 -10.26382 + Alpha occ. eigenvalues -- -10.26179 -10.25828 -10.25669 -10.25320 -10.25187 + Alpha occ. eigenvalues -- -10.23965 -10.23928 -10.23553 -8.89298 -6.67789 + Alpha occ. eigenvalues -- -6.66348 -6.66332 -2.78096 -2.77594 -2.77578 + Alpha occ. eigenvalues -- -2.76390 -2.76386 -1.14682 -1.01183 -0.97401 + Alpha occ. eigenvalues -- -0.93283 -0.88989 -0.86989 -0.80670 -0.78580 + Alpha occ. eigenvalues -- -0.76828 -0.73258 -0.69973 -0.66620 -0.62500 + Alpha occ. eigenvalues -- -0.59243 -0.58423 -0.58011 -0.55258 -0.55051 + Alpha occ. eigenvalues -- -0.54192 -0.52845 -0.50250 -0.49896 -0.48136 + Alpha occ. eigenvalues -- -0.48110 -0.46277 -0.46097 -0.43853 -0.42714 + Alpha occ. eigenvalues -- -0.41440 -0.39831 -0.39673 -0.38528 -0.36694 + Alpha occ. eigenvalues -- -0.34924 -0.32162 -0.31834 + Alpha virt. eigenvalues -- 0.00962 0.05044 0.08662 0.11657 0.16144 + Alpha virt. eigenvalues -- 0.18339 0.19464 0.19617 0.20851 0.23105 + Alpha virt. eigenvalues -- 0.23150 0.24620 0.25657 0.26010 0.26568 + Alpha virt. eigenvalues -- 0.28084 0.28761 0.29744 0.30385 0.33637 + Alpha virt. eigenvalues -- 0.34850 0.35778 0.37034 0.38012 0.40951 + Alpha virt. eigenvalues -- 0.44074 0.46789 0.49051 0.49573 0.54571 + Alpha virt. eigenvalues -- 0.55822 0.58848 0.59496 0.61330 0.63984 + Alpha virt. eigenvalues -- 0.64137 0.64569 0.66199 0.67381 0.69116 + Alpha virt. eigenvalues -- 0.71198 0.71580 0.73862 0.76048 0.76520 + Alpha virt. eigenvalues -- 0.77761 0.79825 0.80379 0.83665 0.83914 + Alpha virt. eigenvalues -- 0.84077 0.84517 0.86840 0.88672 0.89119 + Alpha virt. eigenvalues -- 0.91752 0.92690 0.94492 0.96065 0.96150 + Alpha virt. eigenvalues -- 0.97054 0.97134 0.97438 0.99923 1.00457 + Alpha virt. eigenvalues -- 1.00761 1.01261 1.02344 1.03384 1.04291 + Alpha virt. eigenvalues -- 1.04718 1.06384 1.06594 1.06738 1.08551 + Alpha virt. eigenvalues -- 1.08930 1.11744 1.12137 1.12392 1.15152 + Alpha virt. eigenvalues -- 1.17784 1.19740 1.21528 1.24075 1.28055 + Alpha virt. eigenvalues -- 1.30098 1.31860 1.38342 1.38548 1.40913 + Alpha virt. eigenvalues -- 1.43336 1.48114 1.57980 1.63213 1.65138 + Alpha virt. eigenvalues -- 1.67786 1.68395 1.73620 1.76269 1.81693 + Alpha virt. eigenvalues -- 1.90424 1.91527 1.98543 1.98940 2.04152 + Alpha virt. eigenvalues -- 2.17354 2.37828 3.09042 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.134666 0.558082 -0.079339 -0.003828 0.000217 0.000000 + 2 C 0.558082 4.462554 0.238620 -0.001012 0.002087 -0.000018 + 3 C -0.079339 0.238620 5.502928 0.428321 -0.016624 0.002402 + 4 C -0.003828 -0.001012 0.428321 4.915063 0.459990 -0.040592 + 5 C 0.000217 0.002087 -0.016624 0.459990 5.073651 0.213232 + 6 Br 0.000000 -0.000018 0.002402 -0.040592 0.213232 34.921794 + 7 C -0.000007 0.000434 -0.041535 -0.034554 0.458452 -0.039473 + 8 C 0.000000 0.000853 -0.027182 -0.025060 -0.024973 0.001754 + 9 C 0.002031 -0.012174 0.403065 -0.016830 -0.050662 0.000380 + 10 C 0.002507 -0.047232 -0.010093 0.000429 0.000500 0.000001 + 11 C -0.084075 0.236448 -0.226645 0.001407 0.000197 0.000001 + 12 C 0.000770 -0.038649 0.006759 -0.000008 0.000000 -0.000000 + 13 C -0.000820 0.016448 -0.001214 -0.000002 0.000000 0.000000 + 14 C 0.000771 -0.038648 0.006759 -0.000008 0.000000 -0.000000 + 15 H 0.006684 -0.001083 -0.020195 0.375741 -0.013052 0.000782 + 16 H 0.000000 0.000002 0.000061 0.002606 -0.022261 0.001164 + 17 H 0.000000 -0.000055 0.002922 -0.000109 0.002750 -0.000051 + 18 H -0.000027 0.001797 -0.000191 -0.000049 0.000008 -0.000000 + 19 H -0.000027 0.001796 -0.000191 -0.000049 0.000008 -0.000000 + 20 H 0.000047 0.001792 -0.000100 -0.000000 -0.000000 0.000000 + 21 H 0.009211 -0.002039 0.002252 0.000021 -0.000001 -0.000000 + 22 H 0.000039 -0.000520 0.000015 -0.000000 -0.000000 -0.000000 + 23 H -0.000004 -0.000389 0.000024 -0.000000 0.000000 -0.000000 + 24 H 0.000047 0.001792 -0.000100 -0.000000 -0.000000 0.000000 + 25 H 0.009210 -0.002039 0.002252 0.000021 -0.000001 -0.000000 + 7 8 9 10 11 12 + 1 O -0.000007 0.000000 0.002031 0.002507 -0.084075 0.000770 + 2 C 0.000434 0.000853 -0.012174 -0.047232 0.236448 -0.038649 + 3 C -0.041535 -0.027182 0.403065 -0.010093 -0.226645 0.006759 + 4 C -0.034554 -0.025060 -0.016830 0.000429 0.001407 -0.000008 + 5 C 0.458452 -0.024973 -0.050662 0.000500 0.000197 0.000000 + 6 Br -0.039473 0.001754 0.000380 0.000001 0.000001 -0.000000 + 7 C 4.964851 0.496022 -0.025579 0.000404 -0.000318 0.000002 + 8 C 0.496022 4.889471 0.463084 0.004640 0.002472 -0.000018 + 9 C -0.025579 0.463084 5.124437 0.289421 -0.047854 0.002143 + 10 C 0.000404 0.004640 0.289421 5.160452 0.178977 -0.028683 + 11 C -0.000318 0.002472 -0.047854 0.178977 6.277842 0.208993 + 12 C 0.000002 -0.000018 0.002143 -0.028683 0.208993 5.295927 + 13 C -0.000000 0.000003 -0.000215 0.008584 -0.222886 0.323244 + 14 C 0.000002 -0.000018 0.002144 -0.028682 0.208988 -0.208674 + 15 H 0.001773 0.000092 0.002650 -0.000173 0.000774 -0.000007 + 16 H 0.392646 -0.017980 0.002952 -0.000020 0.000001 -0.000000 + 17 H -0.021553 0.397762 -0.022603 -0.004378 0.000163 -0.000002 + 18 H 0.000040 -0.004207 -0.025734 0.382971 -0.024703 -0.005562 + 19 H 0.000040 -0.004207 -0.025734 0.382969 -0.024702 0.002428 + 20 H -0.000000 -0.000009 0.000318 -0.006799 -0.022526 0.374788 + 21 H 0.000000 -0.000001 -0.000463 0.004381 -0.046336 0.385714 + 22 H 0.000000 -0.000000 0.000002 -0.000338 0.013367 -0.027363 + 23 H -0.000000 -0.000000 0.000006 0.000900 0.005139 -0.031071 + 24 H -0.000000 -0.000009 0.000318 -0.006799 -0.022526 0.010722 + 25 H 0.000000 -0.000001 -0.000463 0.004381 -0.046336 0.010452 + 13 14 15 16 17 18 + 1 O -0.000820 0.000771 0.006684 0.000000 0.000000 -0.000027 + 2 C 0.016448 -0.038648 -0.001083 0.000002 -0.000055 0.001797 + 3 C -0.001214 0.006759 -0.020195 0.000061 0.002922 -0.000191 + 4 C -0.000002 -0.000008 0.375741 0.002606 -0.000109 -0.000049 + 5 C 0.000000 0.000000 -0.013052 -0.022261 0.002750 0.000008 + 6 Br 0.000000 -0.000000 0.000782 0.001164 -0.000051 -0.000000 + 7 C -0.000000 0.000002 0.001773 0.392646 -0.021553 0.000040 + 8 C 0.000003 -0.000018 0.000092 -0.017980 0.397762 -0.004207 + 9 C -0.000215 0.002144 0.002650 0.002952 -0.022603 -0.025734 + 10 C 0.008584 -0.028682 -0.000173 -0.000020 -0.004378 0.382971 + 11 C -0.222886 0.208988 0.000774 0.000001 0.000163 -0.024703 + 12 C 0.323244 -0.208674 -0.000007 -0.000000 -0.000002 -0.005562 + 13 C 5.283350 0.323243 0.000000 0.000000 0.000000 -0.000097 + 14 C 0.323243 5.295931 -0.000007 -0.000000 -0.000002 0.002427 + 15 H 0.000000 -0.000007 0.417427 -0.000048 0.000008 0.000004 + 16 H 0.000000 -0.000000 -0.000048 0.428506 -0.003846 -0.000000 + 17 H 0.000000 -0.000002 0.000008 -0.003846 0.444689 0.000938 + 18 H -0.000097 0.002427 0.000004 -0.000000 0.000938 0.479250 + 19 H -0.000097 -0.005562 0.000004 -0.000000 0.000938 -0.024103 + 20 H -0.024237 0.010722 0.000000 -0.000000 0.000000 0.005015 + 21 H -0.036786 0.010452 -0.000009 0.000000 -0.000000 0.000066 + 22 H 0.384635 -0.027363 -0.000000 -0.000000 -0.000000 0.000009 + 23 H 0.384648 -0.031071 -0.000000 -0.000000 0.000000 -0.000042 + 24 H -0.024236 0.374788 0.000000 -0.000000 0.000000 0.000017 + 25 H -0.036786 0.385716 -0.000009 0.000000 -0.000000 -0.000146 + 19 20 21 22 23 24 + 1 O -0.000027 0.000047 0.009211 0.000039 -0.000004 0.000047 + 2 C 0.001796 0.001792 -0.002039 -0.000520 -0.000389 0.001792 + 3 C -0.000191 -0.000100 0.002252 0.000015 0.000024 -0.000100 + 4 C -0.000049 -0.000000 0.000021 -0.000000 -0.000000 -0.000000 + 5 C 0.000008 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 + 6 Br -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 7 C 0.000040 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 8 C -0.004207 -0.000009 -0.000001 -0.000000 -0.000000 -0.000009 + 9 C -0.025734 0.000318 -0.000463 0.000002 0.000006 0.000318 + 10 C 0.382969 -0.006799 0.004381 -0.000338 0.000900 -0.006799 + 11 C -0.024702 -0.022526 -0.046336 0.013367 0.005139 -0.022526 + 12 C 0.002428 0.374788 0.385714 -0.027363 -0.031071 0.010722 + 13 C -0.000097 -0.024237 -0.036786 0.384635 0.384648 -0.024236 + 14 C -0.005562 0.010722 0.010452 -0.027363 -0.031071 0.374788 + 15 H 0.000004 0.000000 -0.000009 -0.000000 -0.000000 0.000000 + 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 17 H 0.000938 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 18 H -0.024103 0.005015 0.000066 0.000009 -0.000042 0.000017 + 19 H 0.479251 0.000017 -0.000146 0.000009 -0.000042 0.005016 + 20 H 0.000017 0.494369 -0.019643 0.001305 -0.005169 -0.000419 + 21 H -0.000146 -0.019643 0.478707 -0.003914 0.002870 -0.000390 + 22 H 0.000009 0.001305 -0.003914 0.488383 -0.022879 0.001305 + 23 H -0.000042 -0.005169 0.002870 -0.022879 0.502099 -0.005169 + 24 H 0.005016 -0.000419 -0.000390 0.001305 -0.005169 0.494369 + 25 H 0.000066 -0.000390 0.001219 -0.003914 0.002870 -0.019643 + 25 + 1 O 0.009210 + 2 C -0.002039 + 3 C 0.002252 + 4 C 0.000021 + 5 C -0.000001 + 6 Br -0.000000 + 7 C 0.000000 + 8 C -0.000001 + 9 C -0.000463 + 10 C 0.004381 + 11 C -0.046336 + 12 C 0.010452 + 13 C -0.036786 + 14 C 0.385716 + 15 H -0.000009 + 16 H 0.000000 + 17 H -0.000000 + 18 H -0.000146 + 19 H 0.000066 + 20 H -0.000390 + 21 H 0.001219 + 22 H -0.003914 + 23 H 0.002870 + 24 H -0.019643 + 25 H 0.478708 + Mulliken charges: + 1 + 1 O -0.556154 + 2 C 0.621151 + 3 C -0.172970 + 4 C -0.061499 + 5 C -0.083519 + 6 Br -0.061375 + 7 C -0.151649 + 8 C -0.152491 + 9 C -0.064641 + 10 C -0.288323 + 11 C -0.365864 + 12 C -0.281906 + 13 C -0.376780 + 14 C -0.281908 + 15 H 0.228645 + 16 H 0.216215 + 17 H 0.202427 + 18 H 0.212318 + 19 H 0.212318 + 20 H 0.190917 + 21 H 0.214834 + 22 H 0.197222 + 23 H 0.197279 + 24 H 0.190916 + 25 H 0.214834 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.556154 + 2 C 0.621151 + 3 C -0.172970 + 4 C 0.167146 + 5 C -0.083519 + 6 Br -0.061375 + 7 C 0.064566 + 8 C 0.049936 + 9 C -0.064641 + 10 C 0.136314 + 11 C -0.365864 + 12 C 0.123845 + 13 C 0.017722 + 14 C 0.123842 + Electronic spatial extent (au): = 4868.9617 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.2447 Y= 3.1668 Z= -0.0000 Tot= 3.4026 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -90.8080 YY= -92.4908 ZZ= -95.3438 + XY= 3.7558 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.0728 YY= 0.3901 ZZ= -2.4629 + XY= 3.7558 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -107.0911 YYY= 5.1803 ZZZ= 0.0003 XYY= -50.3204 + XXY= 0.1238 XXZ= 0.0004 XZZ= -32.5882 YZZ= -9.1007 + YYZ= 0.0003 XYZ= -0.0001 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4637.3208 YYYY= -734.6828 ZZZZ= -226.1065 XXXY= 46.5972 + XXXZ= -0.0009 YYYX= 52.8508 YYYZ= 0.0001 ZZZX= -0.0015 + ZZZY= 0.0001 XXYY= -892.2044 XXZZ= -837.5267 YYZZ= -163.7131 + XXYZ= -0.0002 YYXZ= -0.0003 ZZXY= 16.8533 + N-N= 1.111158859036D+03 E-N=-9.589077641346D+03 KE= 3.089721132466D+03 + There are a total of 571444 grid points. + ElSum from density= 126.0000061239 + ElSum from atomic densities= 126.0000527454 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 O 4.118040 4.118040 -0.004752 0.055357 0.000001 + 2 C 2.925162 2.925162 -0.006837 0.017620 -0.000014 + 3 C 3.014482 3.014482 0.029403 -0.044659 -0.000000 + 4 C 3.012610 3.012610 0.008212 -0.048886 0.000000 + 5 C 2.995636 2.995636 -0.046830 -0.012909 0.000000 + 6 Br 17.521757 17.521757 -0.035221 -0.016549 0.000000 + 7 C 3.015655 3.015655 -0.016022 0.033928 0.000001 + 8 C 3.018523 3.018523 0.007453 0.048384 0.000000 + 9 C 2.997173 2.997173 0.052634 0.037080 0.000000 + 10 C 3.021887 3.021887 -0.011682 -0.002935 0.000000 + 11 C 2.996931 2.996931 -0.009645 0.004057 -0.000000 + 12 C 3.021986 3.021986 0.015467 0.002661 -0.009741 + 13 C 3.023275 3.023275 -0.017038 -0.011912 -0.000000 + 14 C 3.021987 3.021987 0.015466 0.002660 0.009742 + 15 H 0.470985 0.470985 -0.015142 -0.164816 -0.000001 + 16 H 0.475231 0.475231 -0.113404 0.119252 0.000002 + 17 H 0.475721 0.475721 0.024468 0.160978 0.000001 + 18 H 0.481478 0.481478 0.039840 0.086643 0.114121 + 19 H 0.481478 0.481478 0.039840 0.086642 -0.114122 + 20 H 0.485617 0.485617 0.007282 0.087017 0.118410 + 21 H 0.483180 0.483180 0.001705 -0.134837 0.056838 + 22 H 0.485534 0.485534 0.109369 -0.102907 0.000002 + 23 H 0.486875 0.486875 0.062643 0.132585 0.000003 + 24 H 0.485617 0.485617 0.007288 0.087018 -0.118408 + 25 H 0.483180 0.483180 0.001707 -0.134837 -0.056839 + Tot 63.000003 63.000003 0.146204 0.286634 -0.000004 + + Dip from Atomic Chgs 0.343408 0.959293 0.000001 + Total Dipole 0.489612 1.245927 -0.000004 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.236080 0.000000 -0.004752 0.055357 0.000001 -0.283580 + 2 C 0.149675 0.000000 -0.006837 0.017620 -0.000014 0.181828 + 3 C -0.028964 0.000000 0.029403 -0.044659 -0.000000 -0.031657 + 4 C -0.025221 0.000000 0.008212 -0.048886 0.000000 -0.074583 + 5 C 0.008727 0.000000 -0.046830 -0.012909 0.000000 -0.012283 + 6 Br -0.043514 0.000000 -0.035221 -0.016549 0.000000 -0.028578 + 7 C -0.031310 0.000000 -0.016022 0.033928 0.000001 -0.084527 + 8 C -0.037047 0.000000 0.007453 0.048384 0.000000 -0.089555 + 9 C 0.005654 0.000000 0.052634 0.037080 0.000000 -0.004706 + 10 C -0.043774 0.000000 -0.011682 -0.002935 0.000000 -0.139528 + 11 C 0.006138 0.000000 -0.009645 0.004057 -0.000000 -0.010463 + 12 C -0.043973 0.000000 0.015467 0.002661 -0.009741 -0.145549 + 13 C -0.046550 0.000000 -0.017038 -0.011912 -0.000000 -0.152021 + 14 C -0.043974 0.000000 0.015466 0.002660 0.009742 -0.145550 + 15 H 0.058029 0.000000 -0.015142 -0.164816 -0.000001 0.116362 + 16 H 0.049538 0.000000 -0.113404 0.119252 0.000002 0.106115 + 17 H 0.048558 0.000000 0.024468 0.160978 0.000001 0.104370 + 18 H 0.037043 0.000000 0.039840 0.086643 0.114121 0.092450 + 19 H 0.037043 0.000000 0.039840 0.086642 -0.114122 0.092450 + 20 H 0.028766 0.000000 0.007282 0.087017 0.118410 0.082426 + 21 H 0.033640 0.000000 0.001705 -0.134837 0.056838 0.091172 + 22 H 0.028932 0.000000 0.109369 -0.102907 0.000002 0.081749 + 23 H 0.026250 0.000000 0.062643 0.132585 0.000003 0.080057 + 24 H 0.028766 0.000000 0.007288 0.087018 -0.118408 0.082425 + 25 H 0.033640 0.000000 0.001707 -0.134837 -0.056839 0.091172 + Tot -0.000006 0.000000 0.146204 0.286634 -0.000004 -0.000006 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.236080 -0.283580 + 2 C 0.149675 0.181828 + 3 C -0.028964 -0.031657 + 4 C 0.032809 0.041780 + 5 C 0.008727 -0.012283 + 6 Br -0.043514 -0.028578 + 7 C 0.018227 0.021587 + 8 C 0.011512 0.014815 + 9 C 0.005654 -0.004706 + 10 C 0.030313 0.045371 + 11 C 0.006138 -0.010463 + 12 C 0.018433 0.028049 + 13 C 0.008632 0.009785 + 14 C 0.018432 0.028047 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.260553523636E-02 + EQQ+QD+DD= 0.260553523636E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-802001.EIn" + output file "/home/rpaton/opt/midi/Gau-802001.EOu" + message file "/home/rpaton/opt/midi/Gau-802001.EMs" + fchk file "/home/rpaton/opt/midi/Gau-802001.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-802001.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-802001.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 99 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 99 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 99 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 176 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 297 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 25 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 54 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 54 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 100 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 25 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 25 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 25 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 25 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 25 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 25 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 25 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 25 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 25 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 25 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 75 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 75 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 14706 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 14706 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 14706 length 14706 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 14706 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 29241 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 44118 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 171 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 29241 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 14706 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 14706 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 14706 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 14706 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-802001 + + Job title: arbr39_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99989 -19.14003 + 2 O 1 s Val( 2s) 1.69357 -0.73844 + 3 O 1 s Ryd( 3s) 0.00068 1.80925 + 4 O 1 px Val( 2p) 1.86257 -0.32298 + 5 O 1 px Ryd( 3p) 0.00171 1.85347 + 6 O 1 py Val( 2p) 1.59581 -0.32983 + 7 O 1 py Ryd( 3p) 0.00016 1.99364 + 8 O 1 pz Val( 2p) 1.32100 -0.25990 + 9 O 1 pz Ryd( 3p) 0.00026 1.68864 + 10 O 1 dxy Ryd( 3d) 0.00345 2.13974 + 11 O 1 dxz Ryd( 3d) 0.00004 1.89502 + 12 O 1 dyz Ryd( 3d) 0.00406 1.94038 + 13 O 1 dx2y2 Ryd( 3d) 0.00478 2.45066 + 14 O 1 dz2 Ryd( 3d) 0.00161 2.10412 + + 15 C 2 s Cor( 1s) 1.99986 -10.31837 + 16 C 2 s Val( 2s) 0.81596 -0.07092 + 17 C 2 s Ryd( 3s) 0.00420 0.81403 + 18 C 2 px Val( 2p) 0.99179 -0.02248 + 19 C 2 px Ryd( 3p) 0.00627 1.20848 + 20 C 2 py Val( 2p) 0.81238 0.07088 + 21 C 2 py Ryd( 3p) 0.02283 1.15472 + 22 C 2 pz Val( 2p) 0.77663 -0.10435 + 23 C 2 pz Ryd( 3p) 0.00236 0.94657 + + 24 C 3 s Cor( 1s) 1.99989 -10.24856 + 25 C 3 s Val( 2s) 0.86965 -0.03498 + 26 C 3 s Ryd( 3s) 0.00180 0.74106 + 27 C 3 px Val( 2p) 1.12815 -0.05113 + 28 C 3 px Ryd( 3p) 0.00470 1.52911 + 29 C 3 py Val( 2p) 1.10067 -0.04782 + 30 C 3 py Ryd( 3p) 0.00470 1.43019 + 31 C 3 pz Val( 2p) 1.03654 -0.12863 + 32 C 3 pz Ryd( 3p) 0.00028 1.00454 + + 33 C 4 s Cor( 1s) 1.99983 -10.25824 + 34 C 4 s Val( 2s) 0.93816 -0.07243 + 35 C 4 s Ryd( 3s) 0.00119 0.71617 + 36 C 4 px Val( 2p) 1.06229 -0.02562 + 37 C 4 px Ryd( 3p) 0.00630 0.98476 + 38 C 4 py Val( 2p) 1.22707 -0.08734 + 39 C 4 py Ryd( 3p) 0.00706 1.37019 + 40 C 4 pz Val( 2p) 0.95256 -0.12277 + 41 C 4 pz Ryd( 3p) 0.00035 0.92589 + + 42 C 5 s Cor( 1s) 1.99989 -10.30072 + 43 C 5 s Val( 2s) 0.93693 -0.15022 + 44 C 5 s Ryd( 3s) 0.00051 0.71245 + 45 C 5 px Val( 2p) 1.01304 -0.12525 + 46 C 5 px Ryd( 3p) 0.00684 1.32726 + 47 C 5 py Val( 2p) 1.10145 -0.07654 + 48 C 5 py Ryd( 3p) 0.00750 1.12295 + 49 C 5 pz Val( 2p) 1.07489 -0.16507 + 50 C 5 pz Ryd( 3p) 0.00076 0.94172 + + 51 Br 6 s Cor( 3s) 2.00000 -19.98787 + 52 Br 6 s Cor( 1s) 2.00000 -451.80017 + 53 Br 6 s Cor( 2s) 1.99999 -79.83940 + 54 Br 6 s Val( 4s) 1.87007 -0.77142 + 55 Br 6 s Ryd( 5s) 0.00294 0.84786 + 56 Br 6 px Cor( 3p) 2.00000 -7.18137 + 57 Br 6 px Cor( 2p) 1.99999 -55.66757 + 58 Br 6 px Val( 4p) 1.20201 -0.24702 + 59 Br 6 px Ryd( 5p) 0.00336 0.73553 + 60 Br 6 py Cor( 3p) 2.00000 -7.16962 + 61 Br 6 py Cor( 2p) 1.99999 -55.66466 + 62 Br 6 py Val( 4p) 1.88851 -0.35043 + 63 Br 6 py Ryd( 5p) 0.00157 0.75993 + 64 Br 6 pz Cor( 3p) 2.00000 -7.16820 + 65 Br 6 pz Cor( 2p) 2.00000 -55.66426 + 66 Br 6 pz Val( 4p) 1.94379 -0.35931 + 67 Br 6 pz Ryd( 5p) 0.00078 0.72779 + 68 Br 6 dxy Cor( 3d) 1.99959 -2.77542 + 69 Br 6 dxy Ryd( 4d) 0.00235 0.94894 + 70 Br 6 dxz Cor( 3d) 1.99988 -2.77429 + 71 Br 6 dxz Ryd( 4d) 0.00195 0.71046 + 72 Br 6 dyz Cor( 3d) 1.99998 -2.76509 + 73 Br 6 dyz Ryd( 4d) 0.00027 0.65245 + 74 Br 6 dx2y2 Cor( 3d) 1.99952 -2.77548 + 75 Br 6 dx2y2 Ryd( 4d) 0.00337 0.96770 + 76 Br 6 dz2 Cor( 3d) 1.99980 -2.76786 + 77 Br 6 dz2 Ryd( 4d) 0.00160 0.76260 + + 78 C 7 s Cor( 1s) 1.99987 -10.26075 + 79 C 7 s Val( 2s) 0.95075 -0.09779 + 80 C 7 s Ryd( 3s) 0.00093 0.73049 + 81 C 7 px Val( 2p) 1.16282 -0.06560 + 82 C 7 px Ryd( 3p) 0.00637 1.21191 + 83 C 7 py Val( 2p) 1.12666 -0.06261 + 84 C 7 py Ryd( 3p) 0.00500 1.15369 + 85 C 7 pz Val( 2p) 0.97472 -0.13131 + 86 C 7 pz Ryd( 3p) 0.00036 0.92212 + + 87 C 8 s Cor( 1s) 1.99984 -10.25503 + 88 C 8 s Val( 2s) 0.94009 -0.07968 + 89 C 8 s Ryd( 3s) 0.00082 0.73310 + 90 C 8 px Val( 2p) 1.06874 -0.02805 + 91 C 8 px Ryd( 3p) 0.00511 1.01622 + 92 C 8 py Val( 2p) 1.21178 -0.08092 + 93 C 8 py Ryd( 3p) 0.00554 1.37240 + 94 C 8 pz Val( 2p) 1.00596 -0.13066 + 95 C 8 pz Ryd( 3p) 0.00030 0.92857 + + 96 C 9 s Cor( 1s) 1.99990 -10.26327 + 97 C 9 s Val( 2s) 0.85162 -0.04053 + 98 C 9 s Ryd( 3s) 0.00112 0.74034 + 99 C 9 px Val( 2p) 1.08409 -0.04623 + 100 C 9 px Ryd( 3p) 0.00474 1.56323 + 101 C 9 py Val( 2p) 1.09174 -0.03744 + 102 C 9 py Ryd( 3p) 0.00433 1.27152 + 103 C 9 pz Val( 2p) 0.95306 -0.11975 + 104 C 9 pz Ryd( 3p) 0.00109 0.99744 + + 105 C 10 s Cor( 1s) 1.99975 -10.24981 + 106 C 10 s Val( 2s) 1.02162 -0.16101 + 107 C 10 s Ryd( 3s) 0.00075 1.26529 + 108 C 10 px Val( 2p) 1.05254 -0.07993 + 109 C 10 px Ryd( 3p) 0.00264 0.95748 + 110 C 10 py Val( 2p) 1.13859 -0.09772 + 111 C 10 py Ryd( 3p) 0.00201 0.98104 + 112 C 10 pz Val( 2p) 1.27438 -0.12995 + 113 C 10 pz Ryd( 3p) 0.00188 1.13064 + + 114 C 11 s Cor( 1s) 1.99977 -10.25416 + 115 C 11 s Val( 2s) 0.92489 -0.12860 + 116 C 11 s Ryd( 3s) 0.00144 1.46935 + 117 C 11 px Val( 2p) 1.09143 -0.08946 + 118 C 11 px Ryd( 3p) 0.00352 1.34909 + 119 C 11 py Val( 2p) 1.06822 -0.08353 + 120 C 11 py Ryd( 3p) 0.00257 1.39613 + 121 C 11 pz Val( 2p) 1.08576 -0.10248 + 122 C 11 pz Ryd( 3p) 0.00145 1.17371 + + 123 C 12 s Cor( 1s) 1.99977 -10.23667 + 124 C 12 s Val( 2s) 1.05298 -0.17921 + 125 C 12 s Ryd( 3s) 0.00087 1.21533 + 126 C 12 px Val( 2p) 1.00707 -0.08137 + 127 C 12 px Ryd( 3p) 0.00121 0.95407 + 128 C 12 py Val( 2p) 1.27239 -0.11290 + 129 C 12 py Ryd( 3p) 0.00308 1.17247 + 130 C 12 pz Val( 2p) 1.12312 -0.07755 + 131 C 12 pz Ryd( 3p) 0.00175 0.98733 + + 132 C 13 s Cor( 1s) 1.99978 -10.23294 + 133 C 13 s Val( 2s) 1.06198 -0.18667 + 134 C 13 s Ryd( 3s) 0.00057 1.19329 + 135 C 13 px Val( 2p) 1.13649 -0.07734 + 136 C 13 px Ryd( 3p) 0.00166 0.97957 + 137 C 13 py Val( 2p) 1.26596 -0.10731 + 138 C 13 py Ryd( 3p) 0.00234 1.17768 + 139 C 13 pz Val( 2p) 1.02786 -0.08326 + 140 C 13 pz Ryd( 3p) 0.00081 0.94234 + + 141 C 14 s Cor( 1s) 1.99977 -10.23667 + 142 C 14 s Val( 2s) 1.05298 -0.17921 + 143 C 14 s Ryd( 3s) 0.00087 1.21533 + 144 C 14 px Val( 2p) 1.00707 -0.08137 + 145 C 14 px Ryd( 3p) 0.00121 0.95407 + 146 C 14 py Val( 2p) 1.27239 -0.11290 + 147 C 14 py Ryd( 3p) 0.00308 1.17247 + 148 C 14 pz Val( 2p) 1.12313 -0.07755 + 149 C 14 pz Ryd( 3p) 0.00175 0.98733 + + 150 H 15 s Val( 1s) 0.72186 0.14594 + 151 H 15 s Ryd( 2s) 0.00290 0.62563 + + 152 H 16 s Val( 1s) 0.73111 0.13580 + 153 H 16 s Ryd( 2s) 0.00121 0.60795 + + 154 H 17 s Val( 1s) 0.74118 0.12954 + 155 H 17 s Ryd( 2s) 0.00080 0.60963 + + 156 H 18 s Val( 1s) 0.72780 0.11696 + 157 H 18 s Ryd( 2s) 0.00121 0.63470 + + 158 H 19 s Val( 1s) 0.72780 0.11696 + 159 H 19 s Ryd( 2s) 0.00121 0.63470 + + 160 H 20 s Val( 1s) 0.74837 0.13168 + 161 H 20 s Ryd( 2s) 0.00117 0.62821 + + 162 H 21 s Val( 1s) 0.73244 0.13786 + 163 H 21 s Ryd( 2s) 0.00348 0.64657 + + 164 H 22 s Val( 1s) 0.74400 0.14301 + 165 H 22 s Ryd( 2s) 0.00107 0.61009 + + 166 H 23 s Val( 1s) 0.74699 0.13015 + 167 H 23 s Ryd( 2s) 0.00126 0.62058 + + 168 H 24 s Val( 1s) 0.74837 0.13168 + 169 H 24 s Ryd( 2s) 0.00117 0.62821 + + 170 H 25 s Val( 1s) 0.73244 0.13786 + 171 H 25 s Ryd( 2s) 0.00348 0.64657 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.48959 1.99989 6.47295 0.01675 8.48959 + C 2 0.56771 1.99986 3.39677 0.03566 5.43229 + C 3 -0.14638 1.99989 4.13501 0.01148 6.14638 + C 4 -0.19482 1.99983 4.18008 0.01490 6.19482 + C 5 -0.14180 1.99989 4.12631 0.01560 6.14180 + Br 6 0.07868 27.99875 6.90438 0.01819 34.92132 + C 7 -0.22748 1.99987 4.21495 0.01266 6.22748 + C 8 -0.23820 1.99984 4.22658 0.01178 6.23820 + C 9 0.00831 1.99990 3.98052 0.01127 5.99169 + C 10 -0.49415 1.99975 4.48712 0.00727 6.49415 + C 11 -0.17904 1.99977 4.17029 0.00899 6.17904 + C 12 -0.46224 1.99977 4.45556 0.00691 6.46224 + C 13 -0.49746 1.99978 4.49229 0.00538 6.49746 + C 14 -0.46224 1.99977 4.45556 0.00691 6.46224 + H 15 0.27524 0.00000 0.72186 0.00290 0.72476 + H 16 0.26768 0.00000 0.73111 0.00121 0.73232 + H 17 0.25802 0.00000 0.74118 0.00080 0.74198 + H 18 0.27100 0.00000 0.72780 0.00121 0.72900 + H 19 0.27100 0.00000 0.72780 0.00121 0.72900 + H 20 0.25046 0.00000 0.74837 0.00117 0.74954 + H 21 0.26408 0.00000 0.73244 0.00348 0.73592 + H 22 0.25493 0.00000 0.74400 0.00107 0.74507 + H 23 0.25175 0.00000 0.74699 0.00126 0.74825 + H 24 0.25046 0.00000 0.74837 0.00117 0.74954 + H 25 0.26407 0.00000 0.73244 0.00348 0.73593 + ==================================================================== + * Total * 0.00000 53.99654 71.80072 0.20274 126.00000 + + Natural Population + --------------------------------------------------------- + Core 53.99654 ( 99.9936% of 54) + Valence 71.80072 ( 99.7232% of 72) + Natural Minimal Basis 125.79726 ( 99.8391% of 126) + Natural Rydberg Basis 0.20274 ( 0.1609% of 126) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.69)2p( 4.78)3d( 0.01) + C 2 [core]2s( 0.82)2p( 2.58)3p( 0.03) + C 3 [core]2s( 0.87)2p( 3.27)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.24)3p( 0.01) + C 5 [core]2s( 0.94)2p( 3.19)3p( 0.02) + Br 6 [core]4s( 1.87)4p( 5.03)4d( 0.01)5p( 0.01) + C 7 [core]2s( 0.95)2p( 3.26)3p( 0.01) + C 8 [core]2s( 0.94)2p( 3.29)3p( 0.01) + C 9 [core]2s( 0.85)2p( 3.13)3p( 0.01) + C 10 [core]2s( 1.02)2p( 3.47)3p( 0.01) + C 11 [core]2s( 0.92)2p( 3.25)3p( 0.01) + C 12 [core]2s( 1.05)2p( 3.40)3p( 0.01) + C 13 [core]2s( 1.06)2p( 3.43) + C 14 [core]2s( 1.05)2p( 3.40)3p( 0.01) + H 15 1s( 0.72) + H 16 1s( 0.73) + H 17 1s( 0.74) + H 18 1s( 0.73) + H 19 1s( 0.73) + H 20 1s( 0.75) + H 21 1s( 0.73) + H 22 1s( 0.74) + H 23 1s( 0.75) + H 24 1s( 0.75) + H 25 1s( 0.73) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8242 0.0554 0.0266 0.0010 0.0005 0.0164 0.0009 0.0348 + 2. C 1.8242 0.0000 1.0131 0.0154 0.0072 0.0010 0.0051 0.0054 0.0220 + 3. C 0.0554 1.0131 0.0000 1.3589 0.0137 0.0117 0.0953 0.0135 1.3545 + 4. C 0.0266 0.0154 1.3589 0.0000 1.4305 0.0386 0.0143 0.1093 0.0161 + 5. C 0.0010 0.0072 0.0137 1.4305 0.0000 1.0343 1.3826 0.0135 0.0950 + 6. Br 0.0005 0.0010 0.0117 0.0386 1.0343 0.0000 0.0352 0.0113 0.0121 + 7. C 0.0164 0.0051 0.0953 0.0143 1.3826 0.0352 0.0000 1.4437 0.0129 + 8. C 0.0009 0.0054 0.0135 0.1093 0.0135 0.0113 1.4437 0.0000 1.3935 + 9. C 0.0348 0.0220 1.3545 0.0161 0.0950 0.0121 0.0129 1.3935 0.0000 + 10. C 0.0065 0.0095 0.0099 0.0061 0.0011 0.0005 0.0068 0.0121 1.0019 + 11. C 0.0590 0.9555 0.0070 0.0043 0.0004 0.0008 0.0003 0.0038 0.0055 + 12. C 0.0154 0.0119 0.0028 0.0009 0.0002 0.0001 0.0010 0.0001 0.0038 + 13. C 0.0015 0.0039 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 + 14. C 0.0154 0.0119 0.0028 0.0009 0.0002 0.0001 0.0010 0.0001 0.0038 + 15. H 0.0058 0.0021 0.0055 0.8914 0.0044 0.0044 0.0058 0.0001 0.0066 + 16. H 0.0001 0.0002 0.0002 0.0056 0.0039 0.0048 0.9020 0.0046 0.0057 + 17. H 0.0006 0.0003 0.0068 0.0001 0.0058 0.0009 0.0043 0.9062 0.0044 + 18. H 0.0018 0.0024 0.0083 0.0001 0.0029 0.0004 0.0000 0.0050 0.0022 + 19. H 0.0018 0.0024 0.0083 0.0001 0.0029 0.0004 0.0000 0.0050 0.0022 + 20. H 0.0007 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 21. H 0.0078 0.0023 0.0014 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 + 22. H 0.0005 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 24. H 0.0007 0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 25. H 0.0078 0.0023 0.0014 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0065 0.0590 0.0154 0.0015 0.0154 0.0058 0.0001 0.0006 0.0018 + 2. C 0.0095 0.9555 0.0119 0.0039 0.0119 0.0021 0.0002 0.0003 0.0024 + 3. C 0.0099 0.0070 0.0028 0.0005 0.0028 0.0055 0.0002 0.0068 0.0083 + 4. C 0.0061 0.0043 0.0009 0.0001 0.0009 0.8914 0.0056 0.0001 0.0001 + 5. C 0.0011 0.0004 0.0002 0.0000 0.0002 0.0044 0.0039 0.0058 0.0029 + 6. Br 0.0005 0.0008 0.0001 0.0000 0.0001 0.0044 0.0048 0.0009 0.0004 + 7. C 0.0068 0.0003 0.0010 0.0000 0.0010 0.0058 0.9020 0.0043 0.0000 + 8. C 0.0121 0.0038 0.0001 0.0000 0.0001 0.0001 0.0046 0.9062 0.0050 + 9. C 1.0019 0.0055 0.0038 0.0003 0.0038 0.0066 0.0057 0.0044 0.0022 + 10. C 0.0000 0.9873 0.0073 0.0007 0.0073 0.0002 0.0003 0.0023 0.8957 + 11. C 0.9873 0.0000 0.9657 0.0084 0.9657 0.0010 0.0002 0.0000 0.0024 + 12. C 0.0073 0.9657 0.0000 1.0027 0.0105 0.0000 0.0000 0.0000 0.0031 + 13. C 0.0007 0.0084 1.0027 0.0000 1.0027 0.0000 0.0000 0.0000 0.0000 + 14. C 0.0073 0.9657 0.0105 1.0027 0.0000 0.0000 0.0000 0.0000 0.0018 + 15. H 0.0002 0.0010 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0001 + 16. H 0.0003 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0022 0.0000 + 17. H 0.0023 0.0000 0.0000 0.0000 0.0000 0.0003 0.0022 0.0000 0.0001 + 18. H 0.8957 0.0024 0.0031 0.0000 0.0018 0.0001 0.0000 0.0001 0.0000 + 19. H 0.8957 0.0024 0.0018 0.0000 0.0031 0.0001 0.0000 0.0001 0.0008 + 20. H 0.0019 0.0026 0.9195 0.0028 0.0048 0.0000 0.0000 0.0000 0.0007 + 21. H 0.0042 0.0021 0.9069 0.0022 0.0004 0.0000 0.0000 0.0000 0.0001 + 22. H 0.0001 0.0053 0.0025 0.9192 0.0025 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0001 0.0002 0.0022 0.9200 0.0022 0.0000 0.0000 0.0000 0.0000 + 24. H 0.0019 0.0026 0.0048 0.0028 0.9195 0.0000 0.0000 0.0000 0.0000 + 25. H 0.0042 0.0021 0.0004 0.0022 0.9069 0.0000 0.0000 0.0000 0.0002 + + Atom 19 20 21 22 23 24 25 + ---- ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0018 0.0007 0.0078 0.0005 0.0001 0.0007 0.0078 + 2. C 0.0024 0.0012 0.0023 0.0004 0.0001 0.0012 0.0023 + 3. C 0.0083 0.0001 0.0014 0.0003 0.0000 0.0001 0.0014 + 4. C 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 + 5. C 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 6. Br 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7. C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8. C 0.0050 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 + 9. C 0.0022 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 + 10. C 0.8957 0.0019 0.0042 0.0001 0.0001 0.0019 0.0042 + 11. C 0.0024 0.0026 0.0021 0.0053 0.0002 0.0026 0.0021 + 12. C 0.0018 0.9195 0.9069 0.0025 0.0022 0.0048 0.0004 + 13. C 0.0000 0.0028 0.0022 0.9192 0.9200 0.0028 0.0022 + 14. C 0.0031 0.0048 0.0004 0.0025 0.0022 0.9195 0.9069 + 15. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 18. H 0.0008 0.0007 0.0001 0.0000 0.0000 0.0000 0.0002 + 19. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0007 0.0001 + 20. H 0.0000 0.0000 0.0008 0.0008 0.0018 0.0009 0.0001 + 21. H 0.0002 0.0008 0.0000 0.0018 0.0047 0.0001 0.0000 + 22. H 0.0000 0.0008 0.0018 0.0000 0.0006 0.0008 0.0018 + 23. H 0.0000 0.0018 0.0047 0.0006 0.0000 0.0018 0.0047 + 24. H 0.0007 0.0009 0.0001 0.0008 0.0018 0.0000 0.0008 + 25. H 0.0001 0.0001 0.0000 0.0018 0.0047 0.0008 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0856 + 2. C 3.9012 + 3. C 3.9715 + 4. C 3.9195 + 5. C 3.9998 + 6. Br 1.1573 + 7. C 3.9272 + 8. C 3.9285 + 9. C 3.9778 + 10. C 3.8635 + 11. C 3.9849 + 12. C 3.8637 + 13. C 3.8700 + 14. C 3.8637 + 15. H 0.9284 + 16. H 0.9301 + 17. H 0.9346 + 18. H 0.9283 + 19. H 0.9283 + 20. H 0.9390 + 21. H 0.9354 + 22. H 0.9366 + 23. H 0.9385 + 24. H 0.9390 + 25. H 0.9354 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3506 0.2354 0.1632 0.0321 0.0234 0.1282 0.0293 0.1867 + 2. C 1.3506 0.0000 1.0066 0.1241 0.0847 0.0314 0.0717 0.0735 0.1485 + 3. C 0.2354 1.0066 0.0000 1.1657 0.1169 0.1084 0.3087 0.1163 1.1638 + 4. C 0.1632 0.1241 1.1657 0.0000 1.1960 0.1965 0.1198 0.3305 0.1268 + 5. C 0.0321 0.0847 0.1169 1.1960 0.0000 1.0170 1.1758 0.1161 0.3083 + 6. Br 0.0234 0.0314 0.1084 0.1965 1.0170 0.0000 0.1876 0.1063 0.1102 + 7. C 0.1282 0.0717 0.3087 0.1198 1.1758 0.1876 0.0000 1.2016 0.1138 + 8. C 0.0293 0.0735 0.1163 0.3305 0.1161 0.1063 1.2016 0.0000 1.1805 + 9. C 0.1867 0.1485 1.1638 0.1268 0.3083 0.1102 0.1138 1.1805 0.0000 + 10. C 0.0809 0.0975 0.0993 0.0782 0.0330 0.0219 0.0827 0.1101 1.0010 + 11. C 0.2429 0.9775 0.0839 0.0659 0.0197 0.0283 0.0172 0.0613 0.0740 + 12. C 0.1241 0.1091 0.0533 0.0297 0.0150 0.0084 0.0323 0.0118 0.0613 + 13. C 0.0389 0.0623 0.0215 0.0097 0.0061 0.0054 0.0053 0.0057 0.0166 + 14. C 0.1241 0.1091 0.0533 0.0297 0.0150 0.0084 0.0323 0.0118 0.0613 + 15. H 0.0759 0.0460 0.0742 0.9442 0.0662 0.0663 0.0763 0.0119 0.0811 + 16. H 0.0075 0.0141 0.0151 0.0746 0.0625 0.0692 0.9497 0.0676 0.0755 + 17. H 0.0248 0.0170 0.0826 0.0110 0.0763 0.0297 0.0652 0.9520 0.0666 + 18. H 0.0426 0.0493 0.0909 0.0074 0.0538 0.0204 0.0059 0.0706 0.0474 + 19. H 0.0426 0.0493 0.0909 0.0074 0.0538 0.0204 0.0059 0.0706 0.0474 + 20. H 0.0271 0.0346 0.0087 0.0070 0.0030 0.0023 0.0044 0.0061 0.0059 + 21. H 0.0884 0.0478 0.0371 0.0077 0.0067 0.0057 0.0046 0.0116 0.0103 + 22. H 0.0215 0.0206 0.0164 0.0055 0.0032 0.0037 0.0015 0.0018 0.0057 + 23. H 0.0101 0.0108 0.0033 0.0026 0.0010 0.0012 0.0007 0.0018 0.0047 + 24. H 0.0271 0.0346 0.0087 0.0070 0.0030 0.0023 0.0044 0.0061 0.0059 + 25. H 0.0884 0.0478 0.0371 0.0077 0.0067 0.0057 0.0046 0.0116 0.0103 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0809 0.2429 0.1241 0.0389 0.1241 0.0759 0.0075 0.0248 0.0426 + 2. C 0.0975 0.9775 0.1091 0.0623 0.1091 0.0460 0.0141 0.0170 0.0493 + 3. C 0.0993 0.0839 0.0533 0.0215 0.0533 0.0742 0.0151 0.0826 0.0909 + 4. C 0.0782 0.0659 0.0297 0.0097 0.0297 0.9442 0.0746 0.0110 0.0074 + 5. C 0.0330 0.0197 0.0150 0.0061 0.0150 0.0662 0.0625 0.0763 0.0538 + 6. Br 0.0219 0.0283 0.0084 0.0054 0.0084 0.0663 0.0692 0.0297 0.0204 + 7. C 0.0827 0.0172 0.0323 0.0053 0.0323 0.0763 0.9497 0.0652 0.0059 + 8. C 0.1101 0.0613 0.0118 0.0057 0.0118 0.0119 0.0676 0.9520 0.0706 + 9. C 1.0010 0.0740 0.0613 0.0166 0.0613 0.0811 0.0755 0.0666 0.0474 + 10. C 0.0000 0.9936 0.0852 0.0259 0.0852 0.0146 0.0166 0.0481 0.9464 + 11. C 0.9936 0.0000 0.9827 0.0915 0.9827 0.0321 0.0129 0.0069 0.0495 + 12. C 0.0852 0.9827 0.0000 1.0013 0.1025 0.0054 0.0041 0.0040 0.0561 + 13. C 0.0259 0.0915 1.0013 0.0000 1.0013 0.0040 0.0021 0.0018 0.0061 + 14. C 0.0852 0.9827 0.1025 1.0013 0.0000 0.0054 0.0041 0.0040 0.0427 + 15. H 0.0146 0.0321 0.0054 0.0040 0.0054 0.0000 0.0184 0.0177 0.0106 + 16. H 0.0166 0.0129 0.0041 0.0021 0.0041 0.0184 0.0000 0.0473 0.0008 + 17. H 0.0481 0.0069 0.0040 0.0018 0.0040 0.0177 0.0473 0.0000 0.0104 + 18. H 0.9464 0.0495 0.0561 0.0061 0.0427 0.0106 0.0008 0.0104 0.0000 + 19. H 0.9464 0.0495 0.0427 0.0061 0.0561 0.0106 0.0008 0.0104 0.0280 + 20. H 0.0439 0.0514 0.9589 0.0529 0.0693 0.0022 0.0017 0.0010 0.0272 + 21. H 0.0646 0.0458 0.9523 0.0473 0.0197 0.0063 0.0022 0.0016 0.0076 + 22. H 0.0098 0.0729 0.0500 0.9587 0.0500 0.0029 0.0009 0.0009 0.0015 + 23. H 0.0085 0.0145 0.0466 0.9592 0.0466 0.0003 0.0004 0.0005 0.0009 + 24. H 0.0439 0.0514 0.0693 0.0529 0.9589 0.0022 0.0017 0.0010 0.0028 + 25. H 0.0646 0.0458 0.0197 0.0473 0.9523 0.0063 0.0022 0.0016 0.0155 + + Atom 19 20 21 22 23 24 25 + ---- ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0426 0.0271 0.0884 0.0215 0.0101 0.0271 0.0884 + 2. C 0.0493 0.0346 0.0478 0.0206 0.0108 0.0346 0.0478 + 3. C 0.0909 0.0087 0.0371 0.0164 0.0033 0.0087 0.0371 + 4. C 0.0074 0.0070 0.0077 0.0055 0.0026 0.0070 0.0077 + 5. C 0.0538 0.0030 0.0067 0.0032 0.0010 0.0030 0.0067 + 6. Br 0.0204 0.0023 0.0057 0.0037 0.0012 0.0023 0.0057 + 7. C 0.0059 0.0044 0.0046 0.0015 0.0007 0.0044 0.0046 + 8. C 0.0706 0.0061 0.0116 0.0018 0.0018 0.0061 0.0116 + 9. C 0.0474 0.0059 0.0103 0.0057 0.0047 0.0059 0.0103 + 10. C 0.9464 0.0439 0.0646 0.0098 0.0085 0.0439 0.0646 + 11. C 0.0495 0.0514 0.0458 0.0729 0.0145 0.0514 0.0458 + 12. C 0.0427 0.9589 0.9523 0.0500 0.0466 0.0693 0.0197 + 13. C 0.0061 0.0529 0.0473 0.9587 0.9592 0.0529 0.0473 + 14. C 0.0561 0.0693 0.0197 0.0500 0.0466 0.9589 0.9523 + 15. H 0.0106 0.0022 0.0063 0.0029 0.0003 0.0022 0.0063 + 16. H 0.0008 0.0017 0.0022 0.0009 0.0004 0.0017 0.0022 + 17. H 0.0104 0.0010 0.0016 0.0009 0.0005 0.0010 0.0016 + 18. H 0.0280 0.0272 0.0076 0.0015 0.0009 0.0028 0.0155 + 19. H 0.0000 0.0028 0.0155 0.0015 0.0009 0.0272 0.0076 + 20. H 0.0028 0.0000 0.0278 0.0281 0.0428 0.0304 0.0089 + 21. H 0.0155 0.0278 0.0000 0.0424 0.0683 0.0089 0.0062 + 22. H 0.0015 0.0281 0.0424 0.0000 0.0243 0.0281 0.0424 + 23. H 0.0009 0.0428 0.0683 0.0243 0.0000 0.0428 0.0683 + 24. H 0.0272 0.0304 0.0089 0.0281 0.0428 0.0000 0.0278 + 25. H 0.0076 0.0089 0.0062 0.0424 0.0683 0.0278 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 121.46664 4.53336 27 28 0 8 4 6 + 2 2 1.86 122.35704 3.64296 27 28 0 8 3 4 + 3 2 1.68 122.96417 3.03583 27 29 0 7 2 4 + 4 2 1.67 123.62920 2.37080 27 30 0 6 1 4 + 5 2 1.65 123.62920 2.37080 27 30 0 6 1 4 + 6 2 1.62 124.21675 1.78325 27 31 0 5 0 4 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 53.99654 ( 99.994% of 54) + Valence Lewis 70.22021 ( 97.528% of 72) + ================== ============================= + Total Lewis 124.21675 ( 98.585% of 126) + ----------------------------------------------------- + Valence non-Lewis 1.64334 ( 1.304% of 126) + Rydberg non-Lewis 0.13991 ( 0.111% of 126) + ================== ============================= + Total non-Lewis 1.78325 ( 1.415% of 126) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99989) CR ( 1) O 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 + 2. (1.99986) 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 + 3. (1.99989) 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 + 4. (1.99983) 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 + 5. (1.99989) 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 + 6. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 7. (2.00000) CR ( 2)Br 6 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 + 8. (1.99999) CR ( 3)Br 6 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 + 9. (2.00000) CR ( 4)Br 6 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 + 10. (1.99999) CR ( 5)Br 6 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 + 11. (2.00000) CR ( 6)Br 6 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 + 12. (1.99999) CR ( 7)Br 6 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 + 13. (2.00000) CR ( 8)Br 6 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 + 14. (2.00000) CR ( 9)Br 6 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 + 15. (1.99959) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 + 16. (1.99988) CR (11)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 + 17. (1.99998) CR (12)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 + 18. (1.99952) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 + 19. (1.99980) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99987) 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 + 21. (1.99984) 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 + 22. (1.99990) 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 + 23. (1.99975) 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 + 24. (1.99977) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99977) CR ( 1) C 12 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 26. (1.99978) CR ( 1) C 13 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 27. (1.99977) CR ( 1) C 14 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 28. (1.98045) LP ( 1) O 1 s( 57.12%)p 0.75( 42.81%)d 0.00( 0.06%) + 0.0000 0.7558 -0.0060 0.0534 -0.0003 + -0.6521 0.0013 0.0000 0.0000 0.0037 + 0.0000 0.0000 0.0202 0.0147 + 29. (1.86861) LP ( 2) O 1 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.18%) + 0.0000 0.0078 -0.0007 0.9950 -0.0038 + 0.0905 -0.0003 0.0000 0.0000 0.0412 + 0.0000 0.0000 -0.0078 0.0003 + 30. (1.99731) LP ( 1)Br 6 s( 87.38%)p 0.14( 12.61%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9347 -0.0096 + 0.0000 0.0000 -0.3358 -0.0130 0.0000 + 0.0000 -0.1149 -0.0046 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0025 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0031 + 0.0000 0.0010 + 31. (1.98139) LP ( 2)Br 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0005 0.0004 + 0.0000 0.0000 0.3248 -0.0053 0.0000 + 0.0000 -0.9455 0.0153 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0116 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0097 + 0.0000 0.0002 + 32. (1.94472) LP ( 3)Br 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0142 0.0000 0.0000 0.0000 + 0.0156 0.0000 0.0059 0.0000 0.0000 + 0.0000 0.0000 + 33. (1.99720) BD ( 1) O 1- C 2 + ( 65.59%) 0.8099* O 1 s( 42.83%)p 1.33( 56.77%)d 0.01( 0.39%) + 0.0000 0.6544 0.0108 -0.0733 0.0005 + 0.7499 -0.0050 0.0000 0.0000 -0.0112 + 0.0000 0.0000 -0.0540 -0.0298 + ( 34.41%) 0.5866* C 2 s( 32.01%)p 2.12( 67.99%) + 0.0000 0.5643 0.0418 0.0835 0.0061 + -0.8156 -0.0878 0.0000 0.0000 + 34. (1.97670) BD ( 2) O 1- C 2 + ( 64.80%) 0.8050* O 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9983 0.0122 0.0000 + -0.0053 0.0561 0.0000 0.0000 + ( 35.20%) 0.5933* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9991 -0.0431 + 35. (1.97691) BD ( 1) C 2- C 3 + ( 46.89%) 0.6847* C 2 s( 34.36%)p 1.91( 65.64%) + 0.0000 0.5861 -0.0054 -0.7384 -0.0141 + 0.3322 -0.0245 0.0000 0.0000 + ( 53.11%) 0.7288* C 3 s( 30.19%)p 2.31( 69.81%) + 0.0000 0.5494 -0.0080 0.6662 -0.0238 + -0.5036 -0.0093 0.0000 0.0000 + 36. (1.98003) BD ( 1) C 2- C 11 + ( 47.07%) 0.6861* C 2 s( 33.17%)p 2.01( 66.83%) + 0.0000 0.5755 -0.0215 0.6689 0.0047 + 0.4689 -0.0313 0.0000 0.0000 + ( 52.93%) 0.7275* C 11 s( 25.69%)p 2.89( 74.31%) + 0.0000 0.5068 0.0047 -0.6347 0.0049 + -0.5833 -0.0086 0.0000 0.0000 + 37. (1.96794) BD ( 1) C 3- C 4 + ( 51.11%) 0.7149* C 3 s( 36.36%)p 1.75( 63.64%) + 0.0000 0.6029 0.0120 -0.7336 0.0030 + -0.3129 -0.0180 0.0000 0.0000 + ( 48.89%) 0.6992* C 4 s( 35.10%)p 1.85( 64.90%) + 0.0000 0.5924 0.0101 0.7604 0.0306 + 0.2638 -0.0164 0.0000 0.0000 + 38. (1.96633) BD ( 1) C 3- C 9 + ( 50.20%) 0.7085* C 3 s( 33.45%)p 1.99( 66.55%) + 0.0000 0.5783 0.0041 0.1318 -0.0013 + 0.8050 0.0080 0.0000 0.0000 + ( 49.80%) 0.7057* C 9 s( 32.71%)p 2.06( 67.29%) + 0.0000 0.5719 0.0001 -0.1791 -0.0044 + -0.8004 -0.0119 0.0000 0.0000 + 39. (1.62409) BD ( 2) C 3- C 9 + ( 53.32%) 0.7302* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0031 + ( 46.68%) 0.6833* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0008 + 40. (1.98025) BD ( 1) C 4- C 5 + ( 49.16%) 0.7011* C 4 s( 35.01%)p 1.86( 64.99%) + 0.0000 0.5916 0.0132 -0.6327 -0.0368 + 0.4979 -0.0158 0.0000 0.0000 + ( 50.84%) 0.7130* C 5 s( 38.90%)p 1.57( 61.10%) + 0.0000 0.6237 0.0042 0.5473 0.0071 + -0.5573 -0.0298 0.0000 0.0000 + 41. (1.68202) BD ( 2) C 4- C 5 + ( 45.43%) 0.6740* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0036 + ( 54.57%) 0.7387* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0035 + 42. (1.98071) BD ( 1) C 4- H 15 + ( 64.01%) 0.8001* C 4 s( 29.93%)p 2.34( 70.07%) + 0.0000 0.5469 -0.0152 -0.1392 0.0057 + -0.8250 0.0266 0.0000 0.0000 + ( 35.99%) 0.5999* H 15 s(100.00%) + 1.0000 0.0052 + 43. (1.98769) BD ( 1) C 5-Br 6 + ( 50.58%) 0.7112* C 5 s( 22.64%)p 3.42( 77.36%) + 0.0000 0.4758 -0.0089 -0.8311 0.0449 + -0.2840 0.0147 0.0000 0.0000 + ( 49.42%) 0.7030*Br 6 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3543 0.0518 + 0.0000 0.0000 0.8782 0.0526 0.0000 + 0.0000 0.3019 0.0180 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0426 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0540 + 0.0000 -0.0392 + 44. (1.98095) BD ( 1) C 5- C 7 + ( 50.93%) 0.7136* C 5 s( 38.44%)p 1.60( 61.56%) + 0.0000 0.6200 0.0045 0.0884 -0.0134 + 0.7790 0.0275 0.0000 0.0000 + ( 49.07%) 0.7005* C 7 s( 34.80%)p 1.87( 65.20%) + 0.0000 0.5897 0.0133 -0.1685 -0.0339 + -0.7889 -0.0141 0.0000 0.0000 + 45. (1.97417) BD ( 1) C 7- C 8 + ( 50.16%) 0.7082* C 7 s( 35.88%)p 1.79( 64.12%) + 0.0000 0.5990 0.0061 0.7465 0.0079 + 0.2875 0.0339 0.0000 0.0000 + ( 49.84%) 0.7060* C 8 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5925 0.0069 -0.7621 -0.0284 + -0.2585 0.0218 0.0000 0.0000 + 46. (1.67111) BD ( 2) C 7- C 8 + ( 48.85%) 0.6989* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0106 + ( 51.15%) 0.7152* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0110 + 47. (1.98252) BD ( 1) C 7- H 16 + ( 63.46%) 0.7966* C 7 s( 29.36%)p 2.41( 70.64%) + 0.0000 0.5416 -0.0139 -0.6426 0.0201 + 0.5413 -0.0125 0.0000 0.0000 + ( 36.54%) 0.6045* H 16 s(100.00%) + 1.0000 0.0025 + 48. (1.97649) BD ( 1) C 8- C 9 + ( 48.93%) 0.6995* C 8 s( 35.40%)p 1.82( 64.60%) + 0.0000 0.5949 0.0116 0.6303 0.0337 + -0.4976 0.0054 0.0000 0.0000 + ( 51.07%) 0.7147* C 9 s( 36.37%)p 1.75( 63.63%) + 0.0000 0.6030 0.0111 -0.5696 0.0107 + 0.5579 0.0204 0.0000 0.0000 + 49. (1.98321) BD ( 1) C 8- H 17 + ( 63.00%) 0.7937* C 8 s( 29.52%)p 2.39( 70.48%) + 0.0000 0.5432 -0.0132 0.1412 -0.0059 + 0.8272 -0.0224 0.0000 0.0000 + ( 37.00%) 0.6082* H 17 s(100.00%) + 1.0000 0.0022 + 50. (1.97632) BD ( 1) C 9- C 10 + ( 50.89%) 0.7134* C 9 s( 30.90%)p 2.24( 69.10%) + 0.0000 0.5558 -0.0098 0.8016 -0.0256 + 0.2176 0.0216 0.0000 0.0000 + ( 49.11%) 0.7008* C 10 s( 25.63%)p 2.90( 74.37%) + 0.0000 0.5061 0.0098 -0.8554 -0.0197 + -0.1070 0.0122 0.0000 0.0000 + 51. (1.97830) BD ( 1) C 10- C 11 + ( 49.35%) 0.7025* C 10 s( 26.55%)p 2.77( 73.45%) + 0.0000 0.5152 0.0030 0.3994 0.0155 + -0.7581 0.0033 0.0000 0.0000 + ( 50.65%) 0.7117* C 11 s( 27.27%)p 2.67( 72.73%) + 0.0000 0.5221 0.0129 -0.3122 0.0103 + 0.7935 0.0051 0.0000 0.0000 + 52. (1.97682) BD ( 1) C 10- H 18 + ( 63.55%) 0.7972* C 10 s( 23.91%)p 3.18( 76.09%) + 0.0000 0.4890 -0.0041 0.2324 0.0019 + 0.4548 0.0024 0.7070 -0.0141 + ( 36.45%) 0.6038* H 18 s(100.00%) + 1.0000 0.0017 + 53. (1.97682) BD ( 1) C 10- H 19 + ( 63.55%) 0.7972* C 10 s( 23.91%)p 3.18( 76.09%) + 0.0000 0.4890 -0.0041 0.2324 0.0019 + 0.4548 0.0024 -0.7070 0.0141 + ( 36.45%) 0.6038* H 19 s(100.00%) + 1.0000 0.0017 + 54. (1.96297) BD ( 1) C 11- C 12 + ( 52.61%) 0.7253* C 11 s( 23.53%)p 3.25( 76.47%) + 0.0000 0.4850 -0.0075 0.4993 -0.0214 + -0.1222 0.0064 0.7070 0.0127 + ( 47.39%) 0.6884* C 12 s( 23.59%)p 3.24( 76.41%) + 0.0000 0.4857 -0.0007 -0.6971 -0.0195 + 0.1683 0.0038 -0.4993 0.0103 + 55. (1.96297) BD ( 1) C 11- C 14 + ( 52.61%) 0.7253* C 11 s( 23.52%)p 3.25( 76.48%) + 0.0000 0.4850 -0.0075 0.4993 -0.0214 + -0.1222 0.0064 -0.7070 -0.0127 + ( 47.39%) 0.6884* C 14 s( 23.59%)p 3.24( 76.41%) + 0.0000 0.4857 -0.0007 -0.6971 -0.0195 + 0.1683 0.0038 0.4993 -0.0103 + 56. (1.98980) BD ( 1) C 12- C 13 + ( 50.22%) 0.7087* C 12 s( 24.10%)p 3.15( 75.90%) + 0.0000 0.4909 -0.0022 0.7142 0.0201 + 0.0878 0.0014 -0.4904 0.0175 + ( 49.78%) 0.7055* C 13 s( 23.78%)p 3.21( 76.22%) + 0.0000 0.4876 -0.0027 -0.5033 0.0159 + -0.0930 -0.0045 0.7068 0.0190 + 57. (1.99245) BD ( 1) C 12- H 20 + ( 62.75%) 0.7921* C 12 s( 26.90%)p 2.72( 73.10%) + 0.0000 0.5186 0.0069 0.0252 0.0029 + 0.5495 -0.0158 0.6544 0.0022 + ( 37.25%) 0.6104* H 20 s(100.00%) + 1.0000 0.0019 + 58. (1.98808) BD ( 1) C 12- H 21 + ( 63.50%) 0.7969* C 12 s( 25.36%)p 2.94( 74.64%) + 0.0000 0.5036 -0.0051 -0.0502 0.0047 + -0.8133 0.0137 0.2861 0.0157 + ( 36.50%) 0.6042* H 21 s(100.00%) + 1.0000 0.0045 + 59. (1.98980) BD ( 1) C 13- C 14 + ( 49.78%) 0.7055* C 13 s( 23.78%)p 3.21( 76.22%) + 0.0000 0.4876 -0.0027 -0.5033 0.0159 + -0.0930 -0.0045 -0.7069 -0.0190 + ( 50.22%) 0.7087* C 14 s( 24.10%)p 3.15( 75.90%) + 0.0000 0.4909 -0.0022 0.7142 0.0201 + 0.0878 0.0014 0.4904 -0.0175 + 60. (1.99431) BD ( 1) C 13- H 22 + ( 62.99%) 0.7936* C 13 s( 27.01%)p 2.70( 72.99%) + 0.0000 0.5196 0.0068 0.6132 0.0009 + -0.5948 0.0131 0.0000 0.0000 + ( 37.01%) 0.6084* H 22 s(100.00%) + 1.0000 0.0018 + 61. (1.99024) BD ( 1) C 13- H 23 + ( 62.71%) 0.7919* C 13 s( 25.39%)p 2.94( 74.61%) + 0.0000 0.5039 -0.0030 0.3422 0.0141 + 0.7928 -0.0120 0.0000 0.0000 + ( 37.29%) 0.6107* H 23 s(100.00%) + 1.0000 0.0013 + 62. (1.99245) BD ( 1) C 14- H 24 + ( 62.75%) 0.7921* C 14 s( 26.90%)p 2.72( 73.10%) + 0.0000 0.5186 0.0069 0.0252 0.0029 + 0.5495 -0.0158 -0.6544 -0.0022 + ( 37.25%) 0.6104* H 24 s(100.00%) + 1.0000 0.0019 + 63. (1.98808) BD ( 1) C 14- H 25 + ( 63.50%) 0.7969* C 14 s( 25.36%)p 2.94( 74.64%) + 0.0000 0.5036 -0.0051 -0.0502 0.0047 + -0.8133 0.0137 -0.2861 -0.0157 + ( 36.50%) 0.6042* H 25 s(100.00%) + 1.0000 0.0045 + ---------------- non-Lewis ---------------------------------------------------- + 64. (0.00852) BD*( 1) O 1- C 2 + ( 34.41%) 0.5866* O 1 s( 42.83%)p 1.33( 56.77%)d 0.01( 0.39%) + 0.0000 -0.6544 -0.0108 0.0733 -0.0005 + -0.7499 0.0050 0.0000 0.0000 0.0112 + 0.0000 0.0000 0.0540 0.0298 + ( 65.59%) -0.8099* C 2 s( 32.01%)p 2.12( 67.99%) + 0.0000 -0.5643 -0.0418 -0.0835 -0.0061 + 0.8156 0.0878 0.0000 0.0000 + 65. (0.12581) BD*( 2) O 1- C 2 + ( 35.20%) 0.5933* O 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9983 0.0122 0.0000 + -0.0053 0.0561 0.0000 0.0000 + ( 64.80%) -0.8050* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9991 -0.0431 + 66. (0.06939) BD*( 1) C 2- C 3 + ( 53.11%) 0.7288* C 2 s( 34.36%)p 1.91( 65.64%) + 0.0000 0.5861 -0.0054 -0.7384 -0.0141 + 0.3322 -0.0245 0.0000 0.0000 + ( 46.89%) -0.6847* C 3 s( 30.19%)p 2.31( 69.81%) + 0.0000 0.5494 -0.0080 0.6662 -0.0238 + -0.5036 -0.0093 0.0000 0.0000 + 67. (0.07563) BD*( 1) C 2- C 11 + ( 52.93%) 0.7275* C 2 s( 33.17%)p 2.01( 66.83%) + 0.0000 0.5755 -0.0215 0.6689 0.0047 + 0.4689 -0.0313 0.0000 0.0000 + ( 47.07%) -0.6861* C 11 s( 25.69%)p 2.89( 74.31%) + 0.0000 0.5068 0.0047 -0.6347 0.0049 + -0.5833 -0.0086 0.0000 0.0000 + 68. (0.02336) BD*( 1) C 3- C 4 + ( 48.89%) 0.6992* C 3 s( 36.36%)p 1.75( 63.64%) + 0.0000 -0.6029 -0.0120 0.7336 -0.0030 + 0.3129 0.0180 0.0000 0.0000 + ( 51.11%) -0.7149* C 4 s( 35.10%)p 1.85( 64.90%) + 0.0000 -0.5924 -0.0101 -0.7604 -0.0306 + -0.2638 0.0164 0.0000 0.0000 + 69. (0.02614) BD*( 1) C 3- C 9 + ( 49.80%) 0.7057* C 3 s( 33.45%)p 1.99( 66.55%) + 0.0000 0.5783 0.0041 0.1318 -0.0013 + 0.8050 0.0080 0.0000 0.0000 + ( 50.20%) -0.7085* C 9 s( 32.71%)p 2.06( 67.29%) + 0.0000 0.5719 0.0001 -0.1791 -0.0044 + -0.8004 -0.0119 0.0000 0.0000 + 70. (0.36551) BD*( 2) C 3- C 9 + ( 46.68%) 0.6833* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0031 + ( 53.32%) -0.7302* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0008 + 71. (0.02083) BD*( 1) C 4- C 5 + ( 50.84%) 0.7130* C 4 s( 35.01%)p 1.86( 64.99%) + 0.0000 -0.5916 -0.0132 0.6327 0.0368 + -0.4979 0.0158 0.0000 0.0000 + ( 49.16%) -0.7011* C 5 s( 38.90%)p 1.57( 61.10%) + 0.0000 -0.6237 -0.0042 -0.5473 -0.0071 + 0.5573 0.0298 0.0000 0.0000 + 72. (0.34545) BD*( 2) C 4- C 5 + ( 54.57%) 0.7387* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0036 + ( 45.43%) -0.6740* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0035 + 73. (0.01405) BD*( 1) C 4- H 15 + ( 35.99%) 0.5999* C 4 s( 29.93%)p 2.34( 70.07%) + 0.0000 -0.5469 0.0152 0.1392 -0.0057 + 0.8250 -0.0266 0.0000 0.0000 + ( 64.01%) -0.8001* H 15 s(100.00%) + -1.0000 -0.0052 + 74. (0.02514) BD*( 1) C 5-Br 6 + ( 49.42%) 0.7030* C 5 s( 22.64%)p 3.42( 77.36%) + 0.0000 0.4758 -0.0089 -0.8311 0.0449 + -0.2840 0.0147 0.0000 0.0000 + ( 50.58%) -0.7112*Br 6 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3543 0.0518 + 0.0000 0.0000 0.8782 0.0526 0.0000 + 0.0000 0.3019 0.0180 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0426 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0540 + 0.0000 -0.0392 + 75. (0.02223) BD*( 1) C 5- C 7 + ( 49.07%) 0.7005* C 5 s( 38.44%)p 1.60( 61.56%) + 0.0000 0.6200 0.0045 0.0884 -0.0134 + 0.7790 0.0275 0.0000 0.0000 + ( 50.93%) -0.7136* C 7 s( 34.80%)p 1.87( 65.20%) + 0.0000 0.5897 0.0133 -0.1685 -0.0339 + -0.7889 -0.0141 0.0000 0.0000 + 76. (0.01528) BD*( 1) C 7- C 8 + ( 49.84%) 0.7060* C 7 s( 35.88%)p 1.79( 64.12%) + 0.0000 0.5990 0.0061 0.7465 0.0079 + 0.2875 0.0339 0.0000 0.0000 + ( 50.16%) -0.7082* C 8 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5925 0.0069 -0.7621 -0.0284 + -0.2585 0.0218 0.0000 0.0000 + 77. (0.30978) BD*( 2) C 7- C 8 + ( 51.15%) 0.7152* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0106 + ( 48.85%) -0.6989* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0110 + 78. (0.01061) BD*( 1) C 7- H 16 + ( 36.54%) 0.6045* C 7 s( 29.36%)p 2.41( 70.64%) + 0.0000 -0.5416 0.0139 0.6426 -0.0201 + -0.5413 0.0125 0.0000 0.0000 + ( 63.46%) -0.7966* H 16 s(100.00%) + -1.0000 -0.0025 + 79. (0.02175) BD*( 1) C 8- C 9 + ( 51.07%) 0.7147* C 8 s( 35.40%)p 1.82( 64.60%) + 0.0000 0.5949 0.0116 0.6303 0.0337 + -0.4976 0.0054 0.0000 0.0000 + ( 48.93%) -0.6995* C 9 s( 36.37%)p 1.75( 63.63%) + 0.0000 0.6030 0.0111 -0.5696 0.0107 + 0.5579 0.0204 0.0000 0.0000 + 80. (0.01183) BD*( 1) C 8- H 17 + ( 37.00%) 0.6082* C 8 s( 29.52%)p 2.39( 70.48%) + 0.0000 -0.5432 0.0132 -0.1412 0.0059 + -0.8272 0.0224 0.0000 0.0000 + ( 63.00%) -0.7937* H 17 s(100.00%) + -1.0000 -0.0022 + 81. (0.02250) BD*( 1) C 9- C 10 + ( 49.11%) 0.7008* C 9 s( 30.90%)p 2.24( 69.10%) + 0.0000 0.5558 -0.0098 0.8016 -0.0256 + 0.2176 0.0216 0.0000 0.0000 + ( 50.89%) -0.7134* C 10 s( 25.63%)p 2.90( 74.37%) + 0.0000 0.5061 0.0098 -0.8554 -0.0197 + -0.1070 0.0122 0.0000 0.0000 + 82. (0.01876) BD*( 1) C 10- C 11 + ( 50.65%) 0.7117* C 10 s( 26.55%)p 2.77( 73.45%) + 0.0000 -0.5152 -0.0030 -0.3994 -0.0155 + 0.7581 -0.0033 0.0000 0.0000 + ( 49.35%) -0.7025* C 11 s( 27.27%)p 2.67( 72.73%) + 0.0000 -0.5221 -0.0129 0.3122 -0.0103 + -0.7935 -0.0051 0.0000 0.0000 + 83. (0.01128) BD*( 1) C 10- H 18 + ( 36.45%) 0.6038* C 10 s( 23.91%)p 3.18( 76.09%) + 0.0000 -0.4890 0.0041 -0.2324 -0.0019 + -0.4548 -0.0024 -0.7070 0.0141 + ( 63.55%) -0.7972* H 18 s(100.00%) + -1.0000 -0.0017 + 84. (0.01128) BD*( 1) C 10- H 19 + ( 36.45%) 0.6038* C 10 s( 23.91%)p 3.18( 76.09%) + 0.0000 -0.4890 0.0041 -0.2324 -0.0019 + -0.4548 -0.0024 0.7070 -0.0141 + ( 63.55%) -0.7972* H 19 s(100.00%) + -1.0000 -0.0017 + 85. (0.01259) BD*( 1) C 11- C 12 + ( 47.39%) 0.6884* C 11 s( 23.53%)p 3.25( 76.47%) + 0.0000 -0.4850 0.0075 -0.4993 0.0214 + 0.1222 -0.0064 -0.7070 -0.0127 + ( 52.61%) -0.7253* C 12 s( 23.59%)p 3.24( 76.41%) + 0.0000 -0.4857 0.0007 0.6971 0.0195 + -0.1683 -0.0038 0.4993 -0.0103 + 86. (0.01259) BD*( 1) C 11- C 14 + ( 47.39%) 0.6884* C 11 s( 23.52%)p 3.25( 76.48%) + 0.0000 -0.4850 0.0075 -0.4993 0.0214 + 0.1222 -0.0064 0.7070 0.0127 + ( 52.61%) -0.7253* C 14 s( 23.59%)p 3.24( 76.41%) + 0.0000 -0.4857 0.0007 0.6971 0.0195 + -0.1683 -0.0038 -0.4993 0.0103 + 87. (0.00275) BD*( 1) C 12- C 13 + ( 49.78%) 0.7055* C 12 s( 24.10%)p 3.15( 75.90%) + 0.0000 0.4909 -0.0022 0.7142 0.0201 + 0.0878 0.0014 -0.4904 0.0175 + ( 50.22%) -0.7087* C 13 s( 23.78%)p 3.21( 76.22%) + 0.0000 0.4876 -0.0027 -0.5033 0.0159 + -0.0930 -0.0045 0.7068 0.0190 + 88. (0.00969) BD*( 1) C 12- H 20 + ( 37.25%) 0.6104* C 12 s( 26.90%)p 2.72( 73.10%) + 0.0000 -0.5186 -0.0069 -0.0252 -0.0029 + -0.5495 0.0158 -0.6544 -0.0022 + ( 62.75%) -0.7921* H 20 s(100.00%) + -1.0000 -0.0019 + 89. (0.01066) BD*( 1) C 12- H 21 + ( 36.50%) 0.6042* C 12 s( 25.36%)p 2.94( 74.64%) + 0.0000 -0.5036 0.0051 0.0502 -0.0047 + 0.8133 -0.0137 -0.2861 -0.0157 + ( 63.50%) -0.7969* H 21 s(100.00%) + -1.0000 -0.0045 + 90. (0.00275) BD*( 1) C 13- C 14 + ( 50.22%) 0.7087* C 13 s( 23.78%)p 3.21( 76.22%) + 0.0000 -0.4876 0.0027 0.5033 -0.0159 + 0.0930 0.0045 0.7069 0.0190 + ( 49.78%) -0.7055* C 14 s( 24.10%)p 3.15( 75.90%) + 0.0000 -0.4909 0.0022 -0.7142 -0.0201 + -0.0878 -0.0014 -0.4904 0.0175 + 91. (0.00927) BD*( 1) C 13- H 22 + ( 37.01%) 0.6084* C 13 s( 27.01%)p 2.70( 72.99%) + 0.0000 -0.5196 -0.0068 -0.6132 -0.0009 + 0.5948 -0.0131 0.0000 0.0000 + ( 62.99%) -0.7936* H 22 s(100.00%) + -1.0000 -0.0018 + 92. (0.00757) BD*( 1) C 13- H 23 + ( 37.29%) 0.6107* C 13 s( 25.39%)p 2.94( 74.61%) + 0.0000 -0.5039 0.0030 -0.3422 -0.0141 + -0.7928 0.0120 0.0000 0.0000 + ( 62.71%) -0.7919* H 23 s(100.00%) + -1.0000 -0.0013 + 93. (0.00969) BD*( 1) C 14- H 24 + ( 37.25%) 0.6104* C 14 s( 26.90%)p 2.72( 73.10%) + 0.0000 -0.5186 -0.0069 -0.0252 -0.0029 + -0.5495 0.0158 0.6544 0.0022 + ( 62.75%) -0.7921* H 24 s(100.00%) + -1.0000 -0.0019 + 94. (0.01066) BD*( 1) C 14- H 25 + ( 36.50%) 0.6042* C 14 s( 25.36%)p 2.94( 74.64%) + 0.0000 -0.5036 0.0051 0.0502 -0.0047 + 0.8133 -0.0137 0.2861 0.0157 + ( 63.50%) -0.7969* H 25 s(100.00%) + -1.0000 -0.0045 + 95. (0.00176) RY ( 1) O 1 s( 0.04%)p99.99( 96.71%)d85.88( 3.25%) + 0.0000 0.0000 0.0195 0.0038 -0.9790 + 0.0007 -0.0934 0.0000 0.0000 -0.1734 + 0.0000 0.0000 0.0488 -0.0082 + 96. (0.00056) RY ( 2) O 1 s( 83.58%)p 0.17( 14.36%)d 0.02( 2.06%) + 0.0000 -0.0045 0.9142 0.0027 -0.0174 + -0.0181 0.3782 0.0000 -0.0001 -0.0264 + 0.0000 0.0000 -0.1003 -0.0990 + 97. (0.00015) RY ( 3) O 1 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0001 -0.0399 0.8433 0.0000 + -0.1594 0.5116 0.0000 0.0000 + 98. (0.00005) RY ( 4) O 1 s( 3.32%)p14.79( 49.05%)d14.36( 47.63%) + 99. (0.00003) RY ( 5) O 1 s( 0.24%)p20.07( 4.87%)d99.99( 94.89%) + 100. (0.00001) RY ( 6) O 1 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) + 101. (0.00001) RY ( 7) O 1 s( 9.24%)p 2.91( 26.85%)d 6.92( 63.92%) + 102. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) + 103. (0.00000) RY ( 9) O 1 s( 3.62%)p 2.42( 8.76%)d24.20( 87.62%) + 104. (0.01726) RY ( 1) C 2 s( 8.91%)p10.22( 91.09%) + 0.0000 -0.0804 0.2875 -0.0093 0.1079 + 0.0608 -0.9463 0.0000 0.0000 + 105. (0.00630) RY ( 2) C 2 s( 0.01%)p99.99( 99.99%) + 0.0000 0.0113 -0.0047 -0.0128 0.9936 + 0.0017 0.1112 0.0000 0.0000 + 106. (0.00167) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0431 0.9991 + 107. (0.00126) RY ( 4) C 2 s( 91.54%)p 0.09( 8.46%) + 0.0000 0.0158 0.9566 0.0099 -0.0278 + 0.0298 0.2879 0.0000 0.0000 + 108. (0.00468) RY ( 1) C 3 s( 8.77%)p10.41( 91.23%) + 0.0000 0.0050 0.2960 -0.0089 -0.3077 + -0.0131 0.9041 0.0000 0.0000 + 109. (0.00408) RY ( 2) C 3 s( 4.35%)p22.01( 95.65%) + 0.0000 0.0131 0.2081 0.0180 0.9444 + -0.0145 0.2532 0.0000 0.0000 + 110. (0.00108) RY ( 3) C 3 s( 86.90%)p 0.15( 13.10%) + 0.0000 -0.0101 0.9321 0.0134 -0.1133 + 0.0036 -0.3435 0.0000 0.0000 + 111. (0.00028) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0031 1.0000 + 112. (0.00602) RY ( 1) C 4 s( 1.10%)p89.87( 98.90%) + 0.0000 0.0040 0.1048 -0.0001 0.1315 + 0.0334 0.9852 0.0000 0.0000 + 113. (0.00438) RY ( 2) C 4 s( 1.53%)p64.50( 98.47%) + 0.0000 -0.0008 0.1236 -0.0460 0.9807 + 0.0070 -0.1443 0.0000 0.0000 + 114. (0.00056) RY ( 3) C 4 s( 97.33%)p 0.03( 2.67%) + 0.0000 -0.0058 0.9865 0.0043 -0.1365 + -0.0265 -0.0858 0.0000 0.0000 + 115. (0.00032) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0036 1.0000 + 116. (0.00643) RY ( 1) C 5 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0012 0.0093 0.0120 -0.3573 + -0.0414 0.9329 0.0000 0.0000 + 117. (0.00504) RY ( 2) C 5 s( 0.93%)p99.99( 99.07%) + 0.0000 -0.0183 0.0949 0.0405 0.9289 + 0.0128 0.3549 0.0000 0.0000 + 118. (0.00078) RY ( 3) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0035 1.0000 + 119. (0.00034) RY ( 4) C 5 s( 99.08%)p 0.01( 0.92%) + 0.0000 0.0005 0.9954 -0.0141 -0.0848 + -0.0046 -0.0424 0.0000 0.0000 + 120. (0.00201) RY ( 1)Br 6 s( 0.00%)p 1.00( 18.32%)d 4.46( 81.68%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0090 0.4279 0.0000 0.0000 0.0000 + 0.8560 0.0000 0.2899 0.0000 0.0000 + 0.0000 0.0000 + 121. (0.00095) RY ( 2)Br 6 s( 0.02%)p99.99( 82.57%)d99.99( 17.42%) + 0.0000 0.0000 0.0000 0.0002 0.0130 + 0.0000 0.0000 0.0032 0.3073 0.0000 + 0.0000 -0.0079 -0.8551 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.3411 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2404 + 0.0000 0.0090 + 122. (0.00060) RY ( 3)Br 6 s( 22.98%)p 1.68( 38.69%)d 1.67( 38.33%) + 0.0000 0.0000 0.0000 0.0062 0.4794 + 0.0000 0.0000 -0.0131 0.5791 0.0000 + 0.0000 -0.0042 0.2264 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.3371 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.4490 + 0.0000 0.2608 + 123. (0.00025) RY ( 4)Br 6 s( 3.66%)p10.18( 37.28%)d16.12( 59.06%) + 0.0000 0.0000 0.0000 -0.0248 0.1898 + 0.0000 0.0000 -0.0969 0.5658 0.0000 + 0.0000 -0.0322 0.2054 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3509 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5123 + 0.0000 -0.4528 + 124. (0.00011) RY ( 5)Br 6 s( 0.03%)p99.99( 17.49%)d99.99( 82.49%) + 0.0000 0.0000 0.0000 0.0008 0.0164 + 0.0000 0.0000 -0.0036 -0.1684 0.0000 + 0.0000 0.0204 0.3822 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.7169 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5560 + 0.0000 0.0426 + 125. (0.00004) RY ( 6)Br 6 s( 0.00%)p 1.00( 2.24%)d43.65( 97.76%) + 126. (0.00003) RY ( 7)Br 6 s( 9.96%)p 0.07( 0.67%)d 8.97( 89.37%) + 127. (0.00002) RY ( 8)Br 6 s( 0.00%)p 1.00( 79.47%)d 0.26( 20.53%) + 128. (0.00001) RY ( 9)Br 6 s( 63.15%)p 0.38( 24.17%)d 0.20( 12.69%) + 129. (0.00540) RY ( 1) C 7 s( 0.79%)p99.99( 99.21%) + 0.0000 0.0058 0.0887 0.0150 0.9054 + -0.0289 -0.4140 0.0000 0.0000 + 130. (0.00334) RY ( 2) C 7 s( 0.19%)p99.99( 99.81%) + 0.0000 0.0028 0.0439 0.0314 -0.4182 + 0.0303 -0.9062 0.0000 0.0000 + 131. (0.00046) RY ( 3) C 7 s( 98.98%)p 0.01( 1.02%) + 0.0000 -0.0046 0.9949 -0.0140 -0.0616 + 0.0175 0.0767 0.0000 0.0000 + 132. (0.00027) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0106 0.9999 + 133. (0.00469) RY ( 1) C 8 s( 0.59%)p99.99( 99.41%) + 0.0000 0.0036 0.0767 -0.0096 -0.1549 + -0.0272 -0.9845 0.0000 0.0000 + 134. (0.00345) RY ( 2) C 8 s( 1.51%)p65.40( 98.49%) + 0.0000 0.0001 0.1227 -0.0438 0.9808 + 0.0124 -0.1447 0.0000 0.0000 + 135. (0.00038) RY ( 3) C 8 s( 97.87%)p 0.02( 2.13%) + 0.0000 -0.0042 0.9893 0.0060 -0.1099 + 0.0192 0.0938 0.0000 0.0000 + 136. (0.00018) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0110 0.9999 + 137. (0.00410) RY ( 1) C 9 s( 2.72%)p35.73( 97.28%) + 0.0000 -0.0082 0.1648 -0.0220 -0.9783 + 0.0063 -0.1234 0.0000 0.0000 + 138. (0.00351) RY ( 2) C 9 s( 3.43%)p28.11( 96.57%) + 0.0000 0.0184 0.1844 0.0142 0.1531 + 0.0235 -0.9703 0.0000 0.0000 + 139. (0.00109) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0008 1.0000 + 140. (0.00072) RY ( 4) C 9 s( 93.86%)p 0.07( 6.14%) + 0.0000 -0.0034 0.9688 0.0157 0.1369 + -0.0097 0.2057 0.0000 0.0000 + 141. (0.00211) RY ( 1) C 10 s( 4.98%)p19.09( 95.02%) + 0.0000 -0.0020 0.2231 -0.0197 0.9617 + 0.0094 0.1578 0.0000 0.0000 + 142. (0.00184) RY ( 2) C 10 s( 0.05%)p99.99( 99.95%) + 0.0000 -0.0102 0.0199 0.0120 -0.1661 + 0.0004 0.9858 0.0000 0.0000 + 143. (0.00146) RY ( 3) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0001 0.0200 0.9998 + 144. (0.00054) RY ( 4) C 10 s( 94.97%)p 0.05( 5.03%) + 0.0000 -0.0019 0.9745 0.0136 -0.2166 + 0.0051 -0.0564 0.0000 0.0000 + 145. (0.00348) RY ( 1) C 11 s( 6.16%)p15.24( 93.84%) + 0.0000 -0.0126 0.2478 -0.0229 -0.7094 + 0.0003 0.6593 0.0000 0.0000 + 146. (0.00145) RY ( 2) C 11 s( 2.48%)p39.32( 97.52%) + 0.0000 -0.0051 0.1574 -0.0078 -0.6420 + 0.0109 -0.7502 0.0000 0.0000 + 147. (0.00108) RY ( 3) C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 0.0001 + 0.0000 0.0000 -0.0180 0.9998 + 148. (0.00102) RY ( 4) C 11 s( 91.35%)p 0.09( 8.65%) + 0.0000 0.0021 0.9558 0.0224 0.2891 + -0.0116 -0.0473 0.0000 -0.0002 + 149. (0.00294) RY ( 1) C 12 s( 3.38%)p28.63( 96.62%) + 0.0000 0.0088 0.1835 0.0013 -0.0829 + -0.0220 -0.9266 -0.0113 -0.3164 + 150. (0.00102) RY ( 2) C 12 s( 26.73%)p 2.74( 73.27%) + 0.0000 -0.0138 0.5168 0.0096 -0.4612 + -0.0016 -0.1003 0.0038 0.7140 + 151. (0.00068) RY ( 3) C 12 s( 57.30%)p 0.75( 42.70%) + 0.0000 0.0127 0.7568 0.0061 -0.0779 + -0.0040 0.3448 -0.0044 -0.5496 + 152. (0.00021) RY ( 4) C 12 s( 12.64%)p 6.91( 87.36%) + 0.0000 -0.0102 0.3554 -0.0259 0.8795 + 0.0009 -0.1094 -0.0030 0.2956 + 153. (0.00210) RY ( 1) C 13 s( 3.68%)p26.18( 96.32%) + 0.0000 0.0089 0.1916 -0.0116 -0.2290 + 0.0186 0.9541 0.0000 0.0000 + 154. (0.00094) RY ( 2) C 13 s( 9.75%)p 9.26( 90.25%) + 0.0000 0.0202 0.3116 -0.0091 -0.9075 + 0.0042 -0.2808 0.0000 0.0000 + 155. (0.00039) RY ( 3) C 13 s( 86.62%)p 0.15( 13.38%) + 0.0000 -0.0079 0.9307 -0.0008 0.3511 + 0.0011 -0.1026 0.0000 0.0000 + 156. (0.00010) RY ( 4) C 13 s( 0.00%)p 1.00(100.00%) + 157. (0.00294) RY ( 1) C 14 s( 3.38%)p28.63( 96.62%) + 0.0000 0.0088 0.1835 0.0013 -0.0829 + -0.0220 -0.9266 0.0113 0.3164 + 158. (0.00102) RY ( 2) C 14 s( 26.73%)p 2.74( 73.27%) + 0.0000 -0.0138 0.5168 0.0096 -0.4612 + -0.0016 -0.1003 -0.0038 -0.7140 + 159. (0.00068) RY ( 3) C 14 s( 57.29%)p 0.75( 42.71%) + 0.0000 0.0127 0.7568 0.0061 -0.0780 + -0.0040 0.3448 0.0044 0.5496 + 160. (0.00021) RY ( 4) C 14 s( 12.64%)p 6.91( 87.36%) + 0.0000 -0.0102 0.3554 -0.0259 0.8795 + 0.0009 -0.1094 0.0030 -0.2956 + 161. (0.00292) RY ( 1) H 15 s(100.00%) + -0.0052 1.0000 + 162. (0.00122) RY ( 1) H 16 s(100.00%) + -0.0025 1.0000 + 163. (0.00081) RY ( 1) H 17 s(100.00%) + -0.0022 1.0000 + 164. (0.00121) RY ( 1) H 18 s(100.00%) + -0.0017 1.0000 + 165. (0.00121) RY ( 1) H 19 s(100.00%) + -0.0017 1.0000 + 166. (0.00117) RY ( 1) H 20 s(100.00%) + -0.0019 1.0000 + 167. (0.00350) RY ( 1) H 21 s(100.00%) + -0.0045 1.0000 + 168. (0.00107) RY ( 1) H 22 s(100.00%) + -0.0018 1.0000 + 169. (0.00126) RY ( 1) H 23 s(100.00%) + -0.0013 1.0000 + 170. (0.00117) RY ( 1) H 24 s(100.00%) + -0.0019 1.0000 + 171. (0.00350) RY ( 1) H 25 s(100.00%) + -0.0045 1.0000 + + + 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 + =============================================================================== + 28. LP ( 1) O 1 -- -- 90.0 274.5 -- -- -- -- + 29. LP ( 2) O 1 -- -- 90.0 5.7 -- -- -- -- + 31. LP ( 2)Br 6 -- -- 90.0 107.9 -- -- -- -- + 32. LP ( 3)Br 6 -- -- 178.7 21.2 -- -- -- -- + 34. BD ( 2) O 1- C 2 90.0 95.7 0.8 95.5 89.3 179.9 97.3 90.1 + 35. BD ( 1) C 2- C 3 90.0 148.3 90.0 155.2 6.9 90.0 323.5 4.7 + 36. BD ( 1) C 2- C 11 90.0 41.1 90.0 35.5 5.6 90.0 222.8 1.7 + 37. BD ( 1) C 3- C 4 90.0 201.1 90.0 202.9 1.8 -- -- -- + 38. BD ( 1) C 3- C 9 90.0 78.7 90.0 80.3 1.6 90.0 257.0 1.6 + 39. BD ( 2) C 3- C 9 90.0 78.7 0.1 291.9 90.1 179.9 39.6 90.1 + 40. BD ( 1) C 4- C 5 90.0 138.8 90.0 141.4 2.6 90.0 316.0 2.8 + 41. BD ( 2) C 4- C 5 90.0 138.8 0.2 261.4 90.1 179.8 197.8 90.1 + 44. BD ( 1) C 5- C 7 90.0 79.6 90.0 82.1 2.5 90.0 257.7 1.9 + 46. BD ( 2) C 7- C 8 90.0 20.2 0.2 135.9 90.1 179.8 83.4 90.1 + 48. BD ( 1) C 8- C 9 90.0 319.2 90.0 321.0 1.8 90.0 136.5 2.7 + 50. BD ( 1) C 9- C 10 90.0 10.2 90.0 15.0 4.8 90.0 187.7 2.5 + 51. BD ( 1) C 10- C 11 90.0 294.7 90.0 297.2 2.5 90.0 111.4 3.3 + 54. BD ( 1) C 11- C 12 45.9 345.9 37.2 345.4 8.7 126.3 166.4 7.9 + 55. BD ( 1) C 11- C 14 134.1 345.9 142.8 345.4 8.7 53.7 166.4 7.9 + 56. BD ( 1) C 12- C 13 134.2 8.1 125.5 7.3 8.8 37.1 190.7 8.8 + 59. BD ( 1) C 13- C 14 134.2 188.1 142.9 190.7 8.8 54.5 7.3 8.8 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 1. CR ( 1) O 1 96. RY ( 2) O 1 1.00 21.23 0.130 + 18. CR (13)Br 6 122. RY ( 3)Br 6 0.60 3.90 0.043 + 23. CR ( 1) C 10 144. RY ( 4) C 10 0.52 11.50 0.069 + 24. CR ( 1) C 11 148. RY ( 4) C 11 0.85 11.79 0.089 + 28. LP ( 1) O 1 66. BD*( 1) C 2- C 3 1.63 1.18 0.039 + 28. LP ( 1) O 1 67. BD*( 1) C 2- C 11 1.91 1.11 0.041 + 28. LP ( 1) O 1 104. RY ( 1) C 2 13.80 1.65 0.135 + 29. LP ( 2) O 1 66. BD*( 1) C 2- C 3 27.32 0.86 0.137 + 29. LP ( 2) O 1 67. BD*( 1) C 2- C 11 28.82 0.80 0.135 + 29. LP ( 2) O 1 82. BD*( 1) C 10- C 11 0.54 0.78 0.018 + 30. LP ( 1)Br 6 117. RY ( 2) C 5 0.78 2.12 0.036 + 31. LP ( 2)Br 6 71. BD*( 1) C 4- C 5 3.16 1.02 0.051 + 31. LP ( 2)Br 6 75. BD*( 1) C 5- C 7 3.19 1.00 0.050 + 31. LP ( 2)Br 6 116. RY ( 1) C 5 1.19 1.45 0.037 + 32. LP ( 3)Br 6 72. BD*( 2) C 4- C 5 15.26 0.41 0.071 + 33. BD ( 1) O 1- C 2 66. BD*( 1) C 2- C 3 0.70 1.55 0.029 + 33. BD ( 1) O 1- C 2 67. BD*( 1) C 2- C 11 0.86 1.48 0.032 + 34. BD ( 2) O 1- C 2 70. BD*( 2) C 3- C 9 6.37 0.52 0.052 + 34. BD ( 2) O 1- C 2 85. BD*( 1) C 11- C 12 1.27 0.87 0.030 + 34. BD ( 2) O 1- C 2 86. BD*( 1) C 11- C 14 1.27 0.87 0.030 + 35. BD ( 1) C 2- C 3 68. BD*( 1) C 3- C 4 3.03 1.35 0.057 + 35. BD ( 1) C 2- C 3 69. BD*( 1) C 3- C 9 2.36 1.34 0.050 + 35. BD ( 1) C 2- C 3 71. BD*( 1) C 4- C 5 1.38 1.33 0.038 + 35. BD ( 1) C 2- C 3 79. BD*( 1) C 8- C 9 2.36 1.35 0.050 + 35. BD ( 1) C 2- C 3 81. BD*( 1) C 9- C 10 0.76 1.16 0.026 + 35. BD ( 1) C 2- C 3 82. BD*( 1) C 10- C 11 0.54 1.12 0.022 + 35. BD ( 1) C 2- C 3 95. RY ( 1) O 1 0.99 2.44 0.044 + 35. BD ( 1) C 2- C 3 112. RY ( 1) C 4 2.15 2.05 0.059 + 35. BD ( 1) C 2- C 3 137. RY ( 1) C 9 1.71 2.21 0.055 + 35. BD ( 1) C 2- C 3 145. RY ( 1) C 11 1.61 2.10 0.052 + 36. BD ( 1) C 2- C 11 68. BD*( 1) C 3- C 4 2.64 1.33 0.053 + 36. BD ( 1) C 2- C 11 81. BD*( 1) C 9- C 10 1.19 1.13 0.033 + 36. BD ( 1) C 2- C 11 82. BD*( 1) C 10- C 11 0.80 1.10 0.026 + 36. BD ( 1) C 2- C 11 85. BD*( 1) C 11- C 12 0.80 1.06 0.026 + 36. BD ( 1) C 2- C 11 86. BD*( 1) C 11- C 14 0.80 1.06 0.026 + 36. BD ( 1) C 2- C 11 95. RY ( 1) O 1 1.33 2.42 0.051 + 36. BD ( 1) C 2- C 11 108. RY ( 1) C 3 0.98 2.04 0.040 + 36. BD ( 1) C 2- C 11 109. RY ( 2) C 3 0.87 2.13 0.038 + 36. BD ( 1) C 2- C 11 141. RY ( 1) C 10 0.59 1.61 0.028 + 36. BD ( 1) C 2- C 11 149. RY ( 1) C 12 0.58 1.86 0.029 + 36. BD ( 1) C 2- C 11 150. RY ( 2) C 12 0.56 1.65 0.027 + 36. BD ( 1) C 2- C 11 157. RY ( 1) C 14 0.58 1.86 0.029 + 36. BD ( 1) C 2- C 11 158. RY ( 2) C 14 0.56 1.65 0.027 + 37. BD ( 1) C 3- C 4 66. BD*( 1) C 2- C 3 3.16 1.24 0.056 + 37. BD ( 1) C 3- C 4 69. BD*( 1) C 3- C 9 4.89 1.38 0.073 + 37. BD ( 1) C 3- C 4 71. BD*( 1) C 4- C 5 3.00 1.36 0.057 + 37. BD ( 1) C 3- C 4 73. BD*( 1) C 4- H 15 1.87 1.28 0.044 + 37. BD ( 1) C 3- C 4 74. BD*( 1) C 5-Br 6 4.02 0.88 0.053 + 37. BD ( 1) C 3- C 4 81. BD*( 1) C 9- C 10 1.39 1.19 0.036 + 37. BD ( 1) C 3- C 4 104. RY ( 1) C 2 1.86 1.72 0.050 + 37. BD ( 1) C 3- C 4 116. RY ( 1) C 5 1.67 1.79 0.049 + 37. BD ( 1) C 3- C 4 117. RY ( 2) C 5 0.99 2.07 0.040 + 37. BD ( 1) C 3- C 4 137. RY ( 1) C 9 0.90 2.24 0.040 + 37. BD ( 1) C 3- C 4 138. RY ( 2) C 9 1.04 1.97 0.040 + 38. BD ( 1) C 3- C 9 64. BD*( 1) O 1- C 2 2.63 1.38 0.054 + 38. BD ( 1) C 3- C 9 66. BD*( 1) C 2- C 3 2.14 1.23 0.046 + 38. BD ( 1) C 3- C 9 68. BD*( 1) C 3- C 4 4.74 1.38 0.072 + 38. BD ( 1) C 3- C 9 73. BD*( 1) C 4- H 15 1.65 1.27 0.041 + 38. BD ( 1) C 3- C 9 79. BD*( 1) C 8- C 9 3.96 1.37 0.066 + 38. BD ( 1) C 3- C 9 80. BD*( 1) C 8- H 17 2.15 1.26 0.046 + 38. BD ( 1) C 3- C 9 81. BD*( 1) C 9- C 10 1.97 1.18 0.043 + 38. BD ( 1) C 3- C 9 82. BD*( 1) C 10- C 11 0.69 1.15 0.025 + 38. BD ( 1) C 3- C 9 105. RY ( 2) C 2 1.65 1.91 0.050 + 38. BD ( 1) C 3- C 9 112. RY ( 1) C 4 0.84 2.07 0.037 + 38. BD ( 1) C 3- C 9 113. RY ( 2) C 4 1.50 1.66 0.045 + 38. BD ( 1) C 3- C 9 133. RY ( 1) C 8 0.68 2.09 0.034 + 38. BD ( 1) C 3- C 9 134. RY ( 2) C 8 1.54 1.68 0.045 + 38. BD ( 1) C 3- C 9 142. RY ( 2) C 10 0.85 1.68 0.034 + 39. BD ( 2) C 3- C 9 65. BD*( 2) O 1- C 2 30.68 0.40 0.099 + 39. BD ( 2) C 3- C 9 72. BD*( 2) C 4- C 5 38.61 0.37 0.106 + 39. BD ( 2) C 3- C 9 77. BD*( 2) C 7- C 8 31.69 0.38 0.098 + 39. BD ( 2) C 3- C 9 83. BD*( 1) C 10- H 18 3.02 0.84 0.045 + 39. BD ( 2) C 3- C 9 84. BD*( 1) C 10- H 19 3.02 0.84 0.045 + 39. BD ( 2) C 3- C 9 115. RY ( 4) C 4 1.17 1.24 0.034 + 39. BD ( 2) C 3- C 9 136. RY ( 4) C 8 1.01 1.25 0.032 + 40. BD ( 1) C 4- C 5 66. BD*( 1) C 2- C 3 2.75 1.27 0.053 + 40. BD ( 1) C 4- C 5 68. BD*( 1) C 3- C 4 2.94 1.41 0.057 + 40. BD ( 1) C 4- C 5 73. BD*( 1) C 4- H 15 2.09 1.30 0.047 + 40. BD ( 1) C 4- C 5 75. BD*( 1) C 5- C 7 3.64 1.37 0.063 + 40. BD ( 1) C 4- C 5 78. BD*( 1) C 7- H 16 1.52 1.30 0.040 + 40. BD ( 1) C 4- C 5 108. RY ( 1) C 3 2.91 2.13 0.070 + 40. BD ( 1) C 4- C 5 129. RY ( 1) C 7 1.25 2.07 0.045 + 40. BD ( 1) C 4- C 5 130. RY ( 2) C 7 0.88 1.75 0.035 + 41. BD ( 2) C 4- C 5 70. BD*( 2) C 3- C 9 30.52 0.41 0.100 + 41. BD ( 2) C 4- C 5 77. BD*( 2) C 7- C 8 35.85 0.40 0.107 + 41. BD ( 2) C 4- C 5 111. RY ( 4) C 3 0.56 1.34 0.024 + 41. BD ( 2) C 4- C 5 120. RY ( 1)Br 6 1.52 1.02 0.035 + 41. BD ( 2) C 4- C 5 132. RY ( 4) C 7 1.20 1.26 0.035 + 42. BD ( 1) C 4- H 15 66. BD*( 1) C 2- C 3 0.55 1.12 0.022 + 42. BD ( 1) C 4- H 15 68. BD*( 1) C 3- C 4 1.30 1.26 0.036 + 42. BD ( 1) C 4- H 15 69. BD*( 1) C 3- C 9 3.34 1.25 0.058 + 42. BD ( 1) C 4- H 15 71. BD*( 1) C 4- C 5 1.02 1.24 0.032 + 42. BD ( 1) C 4- H 15 74. BD*( 1) C 5-Br 6 0.85 0.76 0.023 + 42. BD ( 1) C 4- H 15 75. BD*( 1) C 5- C 7 2.60 1.22 0.050 + 42. BD ( 1) C 4- H 15 108. RY ( 1) C 3 0.74 1.98 0.034 + 42. BD ( 1) C 4- H 15 109. RY ( 2) C 3 1.12 2.07 0.043 + 42. BD ( 1) C 4- H 15 117. RY ( 2) C 5 1.62 1.94 0.050 + 43. BD ( 1) C 5-Br 6 68. BD*( 1) C 3- C 4 2.16 1.32 0.048 + 43. BD ( 1) C 5-Br 6 76. BD*( 1) C 7- C 8 2.23 1.30 0.048 + 43. BD ( 1) C 5-Br 6 112. RY ( 1) C 4 2.49 2.01 0.063 + 43. BD ( 1) C 5-Br 6 129. RY ( 1) C 7 2.45 1.98 0.062 + 44. BD ( 1) C 5- C 7 71. BD*( 1) C 4- C 5 3.73 1.38 0.064 + 44. BD ( 1) C 5- C 7 73. BD*( 1) C 4- H 15 1.85 1.30 0.044 + 44. BD ( 1) C 5- C 7 76. BD*( 1) C 7- C 8 2.49 1.39 0.053 + 44. BD ( 1) C 5- C 7 78. BD*( 1) C 7- H 16 1.79 1.30 0.043 + 44. BD ( 1) C 5- C 7 80. BD*( 1) C 8- H 17 1.51 1.29 0.039 + 44. BD ( 1) C 5- C 7 112. RY ( 1) C 4 0.60 2.11 0.032 + 44. BD ( 1) C 5- C 7 113. RY ( 2) C 4 1.59 1.69 0.046 + 44. BD ( 1) C 5- C 7 133. RY ( 1) C 8 1.14 2.12 0.044 + 44. BD ( 1) C 5- C 7 134. RY ( 2) C 8 1.51 1.71 0.045 + 45. BD ( 1) C 7- C 8 74. BD*( 1) C 5-Br 6 3.48 0.88 0.050 + 45. BD ( 1) C 7- C 8 75. BD*( 1) C 5- C 7 2.86 1.34 0.055 + 45. BD ( 1) C 7- C 8 78. BD*( 1) C 7- H 16 1.54 1.27 0.040 + 45. BD ( 1) C 7- C 8 79. BD*( 1) C 8- C 9 3.09 1.38 0.058 + 45. BD ( 1) C 7- C 8 80. BD*( 1) C 8- H 17 1.48 1.27 0.039 + 45. BD ( 1) C 7- C 8 81. BD*( 1) C 9- C 10 3.30 1.19 0.056 + 45. BD ( 1) C 7- C 8 116. RY ( 1) C 5 1.98 1.79 0.053 + 45. BD ( 1) C 7- C 8 117. RY ( 2) C 5 0.75 2.07 0.035 + 45. BD ( 1) C 7- C 8 137. RY ( 1) C 9 0.75 2.24 0.037 + 45. BD ( 1) C 7- C 8 138. RY ( 2) C 9 2.07 1.97 0.057 + 46. BD ( 2) C 7- C 8 70. BD*( 2) C 3- C 9 37.66 0.39 0.109 + 46. BD ( 2) C 7- C 8 72. BD*( 2) C 4- C 5 30.89 0.38 0.096 + 46. BD ( 2) C 7- C 8 118. RY ( 3) C 5 0.51 1.27 0.023 + 46. BD ( 2) C 7- C 8 139. RY ( 3) C 9 0.56 1.32 0.024 + 47. BD ( 1) C 7- H 16 71. BD*( 1) C 4- C 5 2.68 1.24 0.052 + 47. BD ( 1) C 7- H 16 74. BD*( 1) C 5-Br 6 0.84 0.77 0.023 + 47. BD ( 1) C 7- H 16 75. BD*( 1) C 5- C 7 0.85 1.22 0.029 + 47. BD ( 1) C 7- H 16 76. BD*( 1) C 7- C 8 0.97 1.25 0.031 + 47. BD ( 1) C 7- H 16 79. BD*( 1) C 8- C 9 2.62 1.26 0.051 + 47. BD ( 1) C 7- H 16 117. RY ( 2) C 5 1.65 1.95 0.051 + 47. BD ( 1) C 7- H 16 133. RY ( 1) C 8 1.37 1.98 0.047 + 48. BD ( 1) C 8- C 9 66. BD*( 1) C 2- C 3 1.55 1.25 0.039 + 48. BD ( 1) C 8- C 9 69. BD*( 1) C 3- C 9 4.11 1.38 0.067 + 48. BD ( 1) C 8- C 9 76. BD*( 1) C 7- C 8 2.74 1.37 0.055 + 48. BD ( 1) C 8- C 9 78. BD*( 1) C 7- H 16 1.55 1.28 0.040 + 48. BD ( 1) C 8- C 9 80. BD*( 1) C 8- H 17 1.81 1.27 0.043 + 48. BD ( 1) C 8- C 9 81. BD*( 1) C 9- C 10 2.58 1.19 0.050 + 48. BD ( 1) C 8- C 9 109. RY ( 2) C 3 1.99 2.19 0.059 + 48. BD ( 1) C 8- C 9 129. RY ( 1) C 7 0.57 2.05 0.031 + 48. BD ( 1) C 8- C 9 130. RY ( 2) C 7 2.21 1.73 0.055 + 48. BD ( 1) C 8- C 9 142. RY ( 2) C 10 0.91 1.69 0.035 + 49. BD ( 1) C 8- H 17 69. BD*( 1) C 3- C 9 2.74 1.26 0.052 + 49. BD ( 1) C 8- H 17 75. BD*( 1) C 5- C 7 2.82 1.22 0.052 + 49. BD ( 1) C 8- H 17 76. BD*( 1) C 7- C 8 0.95 1.25 0.031 + 49. BD ( 1) C 8- H 17 79. BD*( 1) C 8- C 9 1.10 1.26 0.033 + 49. BD ( 1) C 8- H 17 129. RY ( 1) C 7 1.38 1.93 0.046 + 49. BD ( 1) C 8- H 17 137. RY ( 1) C 9 1.79 2.13 0.055 + 50. BD ( 1) C 9- C 10 66. BD*( 1) C 2- C 3 0.91 1.17 0.029 + 50. BD ( 1) C 9- C 10 67. BD*( 1) C 2- C 11 1.23 1.11 0.033 + 50. BD ( 1) C 9- C 10 68. BD*( 1) C 3- C 4 2.93 1.32 0.055 + 50. BD ( 1) C 9- C 10 69. BD*( 1) C 3- C 9 2.17 1.31 0.048 + 50. BD ( 1) C 9- C 10 76. BD*( 1) C 7- C 8 1.33 1.29 0.037 + 50. BD ( 1) C 9- C 10 79. BD*( 1) C 8- C 9 2.49 1.31 0.051 + 50. BD ( 1) C 9- C 10 82. BD*( 1) C 10- C 11 0.95 1.09 0.029 + 50. BD ( 1) C 9- C 10 83. BD*( 1) C 10- H 18 0.69 1.16 0.025 + 50. BD ( 1) C 9- C 10 84. BD*( 1) C 10- H 19 0.69 1.16 0.025 + 50. BD ( 1) C 9- C 10 85. BD*( 1) C 11- C 12 0.58 1.05 0.022 + 50. BD ( 1) C 9- C 10 86. BD*( 1) C 11- C 14 0.58 1.05 0.022 + 50. BD ( 1) C 9- C 10 108. RY ( 1) C 3 1.00 2.03 0.040 + 50. BD ( 1) C 9- C 10 109. RY ( 2) C 3 0.58 2.12 0.031 + 50. BD ( 1) C 9- C 10 133. RY ( 1) C 8 2.11 2.03 0.058 + 50. BD ( 1) C 9- C 10 146. RY ( 2) C 11 0.77 1.89 0.034 + 51. BD ( 1) C 10- C 11 64. BD*( 1) O 1- C 2 3.11 1.30 0.057 + 51. BD ( 1) C 10- C 11 67. BD*( 1) C 2- C 11 0.53 1.09 0.021 + 51. BD ( 1) C 10- C 11 69. BD*( 1) C 3- C 9 0.61 1.29 0.025 + 51. BD ( 1) C 10- C 11 79. BD*( 1) C 8- C 9 2.77 1.29 0.053 + 51. BD ( 1) C 10- C 11 81. BD*( 1) C 9- C 10 1.06 1.10 0.030 + 51. BD ( 1) C 10- C 11 83. BD*( 1) C 10- H 18 0.83 1.14 0.027 + 51. BD ( 1) C 10- C 11 84. BD*( 1) C 10- H 19 0.83 1.14 0.027 + 51. BD ( 1) C 10- C 11 85. BD*( 1) C 11- C 12 1.01 1.03 0.029 + 51. BD ( 1) C 10- C 11 86. BD*( 1) C 11- C 14 1.01 1.03 0.029 + 51. BD ( 1) C 10- C 11 89. BD*( 1) C 12- H 21 0.50 1.16 0.022 + 51. BD ( 1) C 10- C 11 94. BD*( 1) C 14- H 25 0.50 1.16 0.022 + 51. BD ( 1) C 10- C 11 105. RY ( 2) C 2 0.95 1.83 0.037 + 51. BD ( 1) C 10- C 11 138. RY ( 2) C 9 0.92 1.88 0.037 + 51. BD ( 1) C 10- C 11 149. RY ( 1) C 12 1.12 1.83 0.040 + 51. BD ( 1) C 10- C 11 157. RY ( 1) C 14 1.12 1.83 0.040 + 52. BD ( 1) C 10- H 18 69. BD*( 1) C 3- C 9 0.65 1.24 0.025 + 52. BD ( 1) C 10- H 18 70. BD*( 2) C 3- C 9 4.67 0.63 0.049 + 52. BD ( 1) C 10- H 18 81. BD*( 1) C 9- C 10 0.56 1.05 0.022 + 52. BD ( 1) C 10- H 18 82. BD*( 1) C 10- C 11 0.55 1.02 0.021 + 52. BD ( 1) C 10- H 18 85. BD*( 1) C 11- C 12 0.91 0.98 0.027 + 52. BD ( 1) C 10- H 18 86. BD*( 1) C 11- C 14 0.81 0.98 0.025 + 52. BD ( 1) C 10- H 18 139. RY ( 3) C 9 0.67 1.56 0.029 + 53. BD ( 1) C 10- H 19 69. BD*( 1) C 3- C 9 0.65 1.24 0.025 + 53. BD ( 1) C 10- H 19 70. BD*( 2) C 3- C 9 4.67 0.63 0.049 + 53. BD ( 1) C 10- H 19 81. BD*( 1) C 9- C 10 0.56 1.05 0.022 + 53. BD ( 1) C 10- H 19 82. BD*( 1) C 10- C 11 0.55 1.02 0.021 + 53. BD ( 1) C 10- H 19 85. BD*( 1) C 11- C 12 0.81 0.98 0.025 + 53. BD ( 1) C 10- H 19 86. BD*( 1) C 11- C 14 0.91 0.98 0.027 + 53. BD ( 1) C 10- H 19 139. RY ( 3) C 9 0.67 1.56 0.029 + 54. BD ( 1) C 11- C 12 65. BD*( 2) O 1- C 2 5.17 0.67 0.052 + 54. BD ( 1) C 11- C 12 67. BD*( 1) C 2- C 11 1.05 1.05 0.030 + 54. BD ( 1) C 11- C 12 82. BD*( 1) C 10- C 11 0.98 1.04 0.028 + 54. BD ( 1) C 11- C 12 83. BD*( 1) C 10- H 18 0.62 1.10 0.023 + 54. BD ( 1) C 11- C 12 86. BD*( 1) C 11- C 14 0.71 0.99 0.024 + 54. BD ( 1) C 11- C 12 91. BD*( 1) C 13- H 22 1.78 1.14 0.040 + 54. BD ( 1) C 11- C 12 93. BD*( 1) C 14- H 24 1.83 1.13 0.041 + 54. BD ( 1) C 11- C 12 104. RY ( 1) C 2 1.06 1.60 0.037 + 54. BD ( 1) C 11- C 12 106. RY ( 3) C 2 0.74 1.53 0.030 + 54. BD ( 1) C 11- C 12 141. RY ( 1) C 10 0.66 1.55 0.029 + 54. BD ( 1) C 11- C 12 143. RY ( 3) C 10 0.66 1.71 0.030 + 55. BD ( 1) C 11- C 14 65. BD*( 2) O 1- C 2 5.17 0.67 0.052 + 55. BD ( 1) C 11- C 14 67. BD*( 1) C 2- C 11 1.05 1.05 0.030 + 55. BD ( 1) C 11- C 14 82. BD*( 1) C 10- C 11 0.98 1.04 0.028 + 55. BD ( 1) C 11- C 14 84. BD*( 1) C 10- H 19 0.62 1.10 0.023 + 55. BD ( 1) C 11- C 14 85. BD*( 1) C 11- C 12 0.71 0.99 0.024 + 55. BD ( 1) C 11- C 14 88. BD*( 1) C 12- H 20 1.83 1.13 0.041 + 55. BD ( 1) C 11- C 14 91. BD*( 1) C 13- H 22 1.78 1.14 0.040 + 55. BD ( 1) C 11- C 14 104. RY ( 1) C 2 1.06 1.60 0.037 + 55. BD ( 1) C 11- C 14 106. RY ( 3) C 2 0.74 1.53 0.030 + 55. BD ( 1) C 11- C 14 141. RY ( 1) C 10 0.66 1.55 0.029 + 55. BD ( 1) C 11- C 14 143. RY ( 3) C 10 0.66 1.71 0.030 + 56. BD ( 1) C 12- C 13 67. BD*( 1) C 2- C 11 1.69 1.05 0.038 + 56. BD ( 1) C 12- C 13 93. BD*( 1) C 14- H 24 2.03 1.13 0.043 + 57. BD ( 1) C 12- H 20 82. BD*( 1) C 10- C 11 0.55 1.02 0.021 + 57. BD ( 1) C 12- H 20 145. RY ( 1) C 11 0.80 1.99 0.036 + 58. BD ( 1) C 12- H 21 67. BD*( 1) C 2- C 11 0.78 1.03 0.025 + 58. BD ( 1) C 12- H 21 82. BD*( 1) C 10- C 11 1.88 1.01 0.039 + 58. BD ( 1) C 12- H 21 92. BD*( 1) C 13- H 23 1.32 1.10 0.034 + 58. BD ( 1) C 12- H 21 153. RY ( 1) C 13 0.61 1.75 0.029 + 59. BD ( 1) C 13- C 14 67. BD*( 1) C 2- C 11 1.69 1.05 0.038 + 59. BD ( 1) C 13- C 14 88. BD*( 1) C 12- H 20 2.03 1.13 0.043 + 61. BD ( 1) C 13- H 23 89. BD*( 1) C 12- H 21 1.22 1.10 0.033 + 61. BD ( 1) C 13- H 23 94. BD*( 1) C 14- H 25 1.22 1.10 0.033 + 61. BD ( 1) C 13- H 23 149. RY ( 1) C 12 0.65 1.77 0.030 + 61. BD ( 1) C 13- H 23 157. RY ( 1) C 14 0.65 1.77 0.030 + 62. BD ( 1) C 14- H 24 82. BD*( 1) C 10- C 11 0.55 1.02 0.021 + 62. BD ( 1) C 14- H 24 145. RY ( 1) C 11 0.80 1.99 0.036 + 63. BD ( 1) C 14- H 25 67. BD*( 1) C 2- C 11 0.78 1.03 0.025 + 63. BD ( 1) C 14- H 25 82. BD*( 1) C 10- C 11 1.88 1.01 0.039 + 63. BD ( 1) C 14- H 25 92. BD*( 1) C 13- H 23 1.32 1.10 0.034 + 63. BD ( 1) C 14- H 25 153. RY ( 1) C 13 0.61 1.75 0.029 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C12H11OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99989 -19.14003 96(g) + 2. CR ( 1) C 2 1.99986 -10.31837 + 3. CR ( 1) C 3 1.99989 -10.24856 + 4. CR ( 1) C 4 1.99983 -10.25824 + 5. CR ( 1) C 5 1.99989 -10.30072 + 6. CR ( 1)Br 6 2.00000 -19.98787 + 7. CR ( 2)Br 6 2.00000 -451.80017 + 8. CR ( 3)Br 6 1.99999 -79.83940 + 9. CR ( 4)Br 6 2.00000 -7.18137 + 10. CR ( 5)Br 6 1.99999 -55.66757 + 11. CR ( 6)Br 6 2.00000 -7.16962 + 12. CR ( 7)Br 6 1.99999 -55.66466 + 13. CR ( 8)Br 6 2.00000 -7.16820 + 14. CR ( 9)Br 6 2.00000 -55.66426 + 15. CR (10)Br 6 1.99959 -2.77542 + 16. CR (11)Br 6 1.99988 -2.77429 + 17. CR (12)Br 6 1.99998 -2.76509 + 18. CR (13)Br 6 1.99952 -2.77548 122(g) + 19. CR (14)Br 6 1.99980 -2.76786 + 20. CR ( 1) C 7 1.99987 -10.26075 + 21. CR ( 1) C 8 1.99984 -10.25503 + 22. CR ( 1) C 9 1.99990 -10.26327 + 23. CR ( 1) C 10 1.99975 -10.24981 144(g) + 24. CR ( 1) C 11 1.99977 -10.25416 148(g) + 25. CR ( 1) C 12 1.99977 -10.23667 + 26. CR ( 1) C 13 1.99978 -10.23294 + 27. CR ( 1) C 14 1.99977 -10.23667 + 28. LP ( 1) O 1 1.98045 -0.63820 104(v),67(v),66(v) + 29. LP ( 2) O 1 1.86861 -0.32605 67(v),66(v),82(r) + 30. LP ( 1)Br 6 1.99731 -0.76075 117(v) + 31. LP ( 2)Br 6 1.98139 -0.36433 75(v),71(v),116(v) + 32. LP ( 3)Br 6 1.94472 -0.35964 72(v) + 33. BD ( 1) O 1- C 2 1.99720 -1.00965 67(g),66(g) + 34. BD ( 2) O 1- C 2 1.97670 -0.45419 70(v),85(v),86(v) + 35. BD ( 1) C 2- C 3 1.97691 -0.67152 68(g),69(g),79(v),112(v) + 137(v),145(v),71(v),95(v) + 81(v),82(v) + 36. BD ( 1) C 2- C 11 1.98003 -0.64424 68(v),95(v),81(v),108(v) + 109(v),85(g),86(g),82(g) + 141(v),149(v),157(v),150(v) + 158(v) + 37. BD ( 1) C 3- C 4 1.96794 -0.70397 69(g),74(v),66(g),71(g) + 73(g),104(v),116(v),81(v) + 138(v),117(v),137(v) + 38. BD ( 1) C 3- C 9 1.96633 -0.69599 68(g),79(g),64(v),80(v) + 66(g),81(g),105(v),73(v) + 134(v),113(v),142(v),112(v) + 82(v),133(v) + 39. BD ( 2) C 3- C 9 1.62409 -0.31719 72(v),77(v),65(v),84(v) + 83(v),115(v),136(v) + 40. BD ( 1) C 4- C 5 1.98025 -0.72957 75(g),68(g),108(v),66(v) + 73(g),78(v),129(v),130(v) + 41. BD ( 2) C 4- C 5 1.68202 -0.33799 77(v),70(v),120(v),132(v) + 111(v) + 42. BD ( 1) C 4- H 15 1.98071 -0.58251 69(v),75(v),117(v),68(g) + 109(v),71(g),74(v),108(v) + 66(v) + 43. BD ( 1) C 5-Br 6 1.98769 -0.63603 112(v),129(v),76(v),68(v) + 44. BD ( 1) C 5- C 7 1.98095 -0.72813 71(g),76(g),73(v),78(g) + 113(v),134(v),80(v),133(v) + 112(v) + 45. BD ( 1) C 7- C 8 1.97417 -0.70653 74(v),81(v),79(g),75(g) + 138(v),116(v),78(g),80(g) + 137(v),117(v) + 46. BD ( 2) C 7- C 8 1.67111 -0.32579 70(v),72(v),139(v),118(v) + 47. BD ( 1) C 7- H 16 1.98252 -0.58861 71(v),79(v),117(v),133(v) + 76(g),75(g),74(v) + 48. BD ( 1) C 8- C 9 1.97649 -0.70855 69(g),76(g),81(g),130(v) + 109(v),80(g),78(v),66(v) + 142(v),129(v) + 49. BD ( 1) C 8- H 17 1.98321 -0.58715 75(v),69(v),137(v),129(v) + 79(g),76(g) + 50. BD ( 1) C 9- C 10 1.97632 -0.63383 68(v),79(g),69(g),133(v) + 76(v),67(v),108(v),82(g) + 66(v),146(v),83(g),84(g) + 85(v),86(v),109(v) + 51. BD ( 1) C 10- C 11 1.97830 -0.61679 64(v),79(v),149(v),157(v) + 81(g),85(g),86(g),105(v) + 138(v),83(g),84(g),69(v) + 67(g),89(v),94(v) + 52. BD ( 1) C 10- H 18 1.97682 -0.56576 70(v),85(v),86(v),139(v) + 69(v),81(g),82(g) + 53. BD ( 1) C 10- H 19 1.97682 -0.56576 70(v),86(v),85(v),139(v) + 69(v),81(g),82(g) + 54. BD ( 1) C 11- C 12 1.96297 -0.58209 65(v),93(v),91(v),104(v) + 67(g),82(g),106(v),86(g) + 141(v),143(v),83(v) + 55. BD ( 1) C 11- C 14 1.96297 -0.58209 65(v),88(v),91(v),104(v) + 67(g),82(g),106(v),85(g) + 141(v),143(v),84(v) + 56. BD ( 1) C 12- C 13 1.98980 -0.58195 93(v),67(v) + 57. BD ( 1) C 12- H 20 1.99245 -0.56488 145(v),82(v) + 58. BD ( 1) C 12- H 21 1.98808 -0.55517 82(v),92(v),67(v),153(v) + 59. BD ( 1) C 13- C 14 1.98980 -0.58195 88(v),67(v) + 60. BD ( 1) C 13- H 22 1.99431 -0.55993 + 61. BD ( 1) C 13- H 23 1.99024 -0.55753 89(v),94(v),149(v),157(v) + 62. BD ( 1) C 14- H 24 1.99245 -0.56488 145(v),82(v) + 63. BD ( 1) C 14- H 25 1.98808 -0.55517 82(v),92(v),67(v),153(v) + ------ non-Lewis ---------------------------------- + 64. BD*( 1) O 1- C 2 0.00852 0.68009 + 65. BD*( 2) O 1- C 2 0.12581 0.08394 + 66. BD*( 1) C 2- C 3 0.06939 0.53814 + 67. BD*( 1) C 2- C 11 0.07563 0.47157 + 68. BD*( 1) C 3- C 4 0.02336 0.68183 + 69. BD*( 1) C 3- C 9 0.02614 0.67227 + 70. BD*( 2) C 3- C 9 0.36551 0.06921 + 71. BD*( 1) C 4- C 5 0.02083 0.65463 + 72. BD*( 2) C 4- C 5 0.34545 0.04989 + 73. BD*( 1) C 4- H 15 0.01405 0.57327 + 74. BD*( 1) C 5-Br 6 0.02514 0.17706 + 75. BD*( 1) C 5- C 7 0.02223 0.63600 + 76. BD*( 1) C 7- C 8 0.01528 0.66071 + 77. BD*( 2) C 7- C 8 0.30978 0.06097 + 78. BD*( 1) C 7- H 16 0.01061 0.56739 + 79. BD*( 1) C 8- C 9 0.02175 0.67531 + 80. BD*( 1) C 8- H 17 0.01183 0.56277 + 81. BD*( 1) C 9- C 10 0.02250 0.48577 + 82. BD*( 1) C 10- C 11 0.01876 0.45332 + 83. BD*( 1) C 10- H 18 0.01128 0.52175 + 84. BD*( 1) C 10- H 19 0.01128 0.52174 + 85. BD*( 1) C 11- C 12 0.01259 0.41246 + 86. BD*( 1) C 11- C 14 0.01259 0.41246 + 87. BD*( 1) C 12- C 13 0.00275 0.41230 + 88. BD*( 1) C 12- H 20 0.00969 0.54947 + 89. BD*( 1) C 12- H 21 0.01066 0.54678 + 90. BD*( 1) C 13- C 14 0.00275 0.41230 + 91. BD*( 1) C 13- H 22 0.00927 0.55960 + 92. BD*( 1) C 13- H 23 0.00757 0.54427 + 93. BD*( 1) C 14- H 24 0.00969 0.54947 + 94. BD*( 1) C 14- H 25 0.01066 0.54678 + 95. RY ( 1) O 1 0.00176 1.77266 + 96. RY ( 2) O 1 0.00056 2.08627 + 97. RY ( 3) O 1 0.00015 1.68214 + 98. RY ( 4) O 1 0.00005 2.46775 + 99. RY ( 5) O 1 0.00003 2.18942 + 100. RY ( 6) O 1 0.00001 1.94980 + 101. RY ( 7) O 1 0.00001 1.96366 + 102. RY ( 8) O 1 0.00000 1.89379 + 103. RY ( 9) O 1 0.00000 1.87340 + 104. RY ( 1) C 2 0.01726 1.01659 + 105. RY ( 2) C 2 0.00630 1.20908 + 106. RY ( 3) C 2 0.00167 0.95088 + 107. RY ( 4) C 2 0.00126 0.93853 + 108. RY ( 1) C 3 0.00468 1.39714 + 109. RY ( 2) C 3 0.00408 1.48398 + 110. RY ( 3) C 3 0.00108 0.81711 + 111. RY ( 4) C 3 0.00028 1.00421 + 112. RY ( 1) C 4 0.00602 1.37777 + 113. RY ( 2) C 4 0.00438 0.96410 + 114. RY ( 3) C 4 0.00056 0.71679 + 115. RY ( 4) C 4 0.00032 0.92641 + 116. RY ( 1) C 5 0.00643 1.08612 + 117. RY ( 2) C 5 0.00504 1.36141 + 118. RY ( 3) C 5 0.00078 0.94146 + 119. RY ( 4) C 5 0.00034 0.70989 + 120. RY ( 1)Br 6 0.00201 0.67875 + 121. RY ( 2)Br 6 0.00095 0.74366 + 122. RY ( 3)Br 6 0.00060 1.12397 + 123. RY ( 4)Br 6 0.00025 0.81365 + 124. RY ( 5)Br 6 0.00011 0.93503 + 125. RY ( 6)Br 6 0.00004 0.64811 + 126. RY ( 7)Br 6 0.00003 0.67180 + 127. RY ( 8)Br 6 0.00002 0.76418 + 128. RY ( 9)Br 6 0.00001 0.71640 + 129. RY ( 1) C 7 0.00540 1.34290 + 130. RY ( 2) C 7 0.00334 1.02021 + 131. RY ( 3) C 7 0.00046 0.72234 + 132. RY ( 4) C 7 0.00027 0.92351 + 133. RY ( 1) C 8 0.00469 1.39456 + 134. RY ( 2) C 8 0.00345 0.98492 + 135. RY ( 3) C 8 0.00038 0.73044 + 136. RY ( 4) C 8 0.00018 0.93002 + 137. RY ( 1) C 9 0.00410 1.53810 + 138. RY ( 2) C 9 0.00351 1.26222 + 139. RY ( 3) C 9 0.00109 0.99735 + 140. RY ( 4) C 9 0.00072 0.77494 + 141. RY ( 1) C 10 0.00211 0.96770 + 142. RY ( 2) C 10 0.00184 0.98170 + 143. RY ( 3) C 10 0.00146 1.13226 + 144. RY ( 4) C 10 0.00054 1.24673 + 145. RY ( 1) C 11 0.00348 1.42483 + 146. RY ( 2) C 11 0.00145 1.25515 + 147. RY ( 3) C 11 0.00108 1.17151 + 148. RY ( 4) C 11 0.00102 1.53801 + 149. RY ( 1) C 12 0.00294 1.21482 + 150. RY ( 2) C 12 0.00102 1.00356 + 151. RY ( 3) C 12 0.00068 1.14791 + 152. RY ( 4) C 12 0.00021 0.96120 + 153. RY ( 1) C 13 0.00210 1.19927 + 154. RY ( 2) C 13 0.00094 1.02358 + 155. RY ( 3) C 13 0.00039 1.13313 + 156. RY ( 4) C 13 0.00010 0.93684 + 157. RY ( 1) C 14 0.00294 1.21482 + 158. RY ( 2) C 14 0.00102 1.00356 + 159. RY ( 3) C 14 0.00068 1.14790 + 160. RY ( 4) C 14 0.00021 0.96120 + 161. RY ( 1) H 15 0.00292 0.62284 + 162. RY ( 1) H 16 0.00122 0.60659 + 163. RY ( 1) H 17 0.00081 0.60845 + 164. RY ( 1) H 18 0.00121 0.63380 + 165. RY ( 1) H 19 0.00121 0.63380 + 166. RY ( 1) H 20 0.00117 0.62720 + 167. RY ( 1) H 21 0.00350 0.64423 + 168. RY ( 1) H 22 0.00107 0.60917 + 169. RY ( 1) H 23 0.00126 0.61989 + 170. RY ( 1) H 24 0.00117 0.62721 + 171. RY ( 1) H 25 0.00350 0.64423 + ------------------------------- + Total Lewis 124.21675 ( 98.5847%) + Valence non-Lewis 1.64334 ( 1.3042%) + Rydberg non-Lewis 0.13991 ( 0.1110%) + ------------------------------- + Total unit 1 126.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 6 3 END + BOND D 1 2 S 2 3 S 2 11 S 3 4 D 3 9 D 4 5 S 4 15 S 5 6 S 5 7 D 7 8 S 7 16 + S 8 9 S 8 17 S 9 10 S 10 11 S 10 18 S 10 19 S 11 12 S 11 14 S 12 13 + S 12 20 S 12 21 S 13 14 S 13 22 S 13 23 S 14 24 S 14 25 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -19.98787 6. CR ( 1)Br 6 + 2. 2.00000 -451.80017 7. CR ( 2)Br 6 + 3. 2.00000 -7.18137 9. CR ( 4)Br 6 + 4. 2.00000 -7.16962 11. CR ( 6)Br 6 + 5. 2.00000 -7.16820 13. CR ( 8)Br 6 + 6. 2.00000 -55.66426 14. CR ( 9)Br 6 + 7. 1.99999 -79.83940 8. CR ( 3)Br 6 + 8. 1.99999 -55.66466 12. CR ( 7)Br 6 + 9. 1.99999 -55.66757 10. CR ( 5)Br 6 + 10. 1.99998 -2.76509 17. CR (12)Br 6 + 11. 1.99990 -10.26327 22. CR ( 1) C 9 + 12. 1.99989 -10.24856 3. CR ( 1) C 3 + 13. 1.99989 -10.30072 5. CR ( 1) C 5 + 14. 1.99989 -19.14003 1. CR ( 1) O 1 + 15. 1.99988 -2.77429 16. CR (11)Br 6 + 16. 1.99987 -10.26075 20. CR ( 1) C 7 + 17. 1.99986 -10.31837 2. CR ( 1) C 2 + 18. 1.99984 -10.25503 21. CR ( 1) C 8 + 19. 1.99983 -10.25824 4. CR ( 1) C 4 + 20. 1.99980 -2.76786 19. CR (14)Br 6 + 21. 1.99978 -10.23294 26. CR ( 1) C 13 + 22. 1.99977 -10.23667 25. CR ( 1) C 12 + 23. 1.99977 -10.23667 27. CR ( 1) C 14 + 24. 1.99977 -10.25416 24. CR ( 1) C 11 + 25. 1.99975 -10.24981 23. CR ( 1) C 10 + 26. 1.99959 -2.77542 15. CR (10)Br 6 + 27. 1.99952 -2.77548 18. CR (13)Br 6 + 28. 1.99731 -0.76075 30. LP ( 1)Br 6 + 29. 1.99720 -1.00965 33. BD ( 1) O 1- C 2 + 30. 1.99431 -0.55993 60. BD ( 1) C 13- H 22 + 31. 1.99245 -0.56488 57. BD ( 1) C 12- H 20 + 32. 1.99245 -0.56488 62. BD ( 1) C 14- H 24 + 33. 1.99024 -0.55753 61. BD ( 1) C 13- H 23 + 34. 1.98980 -0.58195 56. BD ( 1) C 12- C 13 + 35. 1.98980 -0.58195 59. BD ( 1) C 13- C 14 + 36. 1.98808 -0.55517 58. BD ( 1) C 12- H 21 + 37. 1.98808 -0.55517 63. BD ( 1) C 14- H 25 + 38. 1.98769 -0.63603 43. BD ( 1) C 5-Br 6 + 39. 1.98321 -0.58715 49. BD ( 1) C 8- H 17 + 40. 1.98252 -0.58861 47. BD ( 1) C 7- H 16 + 41. 1.98139 -0.36433 31. LP ( 2)Br 6 + 42. 1.98095 -0.72813 44. BD ( 1) C 5- C 7 + 43. 1.98071 -0.58251 42. BD ( 1) C 4- H 15 + 44. 1.98045 -0.63820 28. LP ( 1) O 1 + 45. 1.98025 -0.72957 40. BD ( 1) C 4- C 5 + 46. 1.98003 -0.64424 36. BD ( 1) C 2- C 11 + 47. 1.97830 -0.61679 51. BD ( 1) C 10- C 11 + 48. 1.97691 -0.67152 35. BD ( 1) C 2- C 3 + 49. 1.97682 -0.56576 52. BD ( 1) C 10- H 18 + 50. 1.97682 -0.56576 53. BD ( 1) C 10- H 19 + 51. 1.97670 -0.45419 34. BD ( 2) O 1- C 2 + 52. 1.97649 -0.70855 48. BD ( 1) C 8- C 9 + 53. 1.97632 -0.63383 50. BD ( 1) C 9- C 10 + 54. 1.97417 -0.70653 45. BD ( 1) C 7- C 8 + 55. 1.96794 -0.70397 37. BD ( 1) C 3- C 4 + 56. 1.96633 -0.69599 38. BD ( 1) C 3- C 9 + 57. 1.96297 -0.58209 55. BD ( 1) C 11- C 14 + 58. 1.96297 -0.58209 54. BD ( 1) C 11- C 12 + 59. 1.94472 -0.35964 32. LP ( 3)Br 6 + 60. 1.86861 -0.32605 29. LP ( 2) O 1 + 61. 1.68202 -0.33799 41. BD ( 2) C 4- C 5 + 62. 1.67111 -0.32579 46. BD ( 2) C 7- C 8 + 63. 1.62409 -0.31719 39. BD ( 2) C 3- C 9 + 64. 0.36551 0.06921 70. BD*( 2) C 3- C 9 + 65. 0.34545 0.04989 72. BD*( 2) C 4- C 5 + 66. 0.30978 0.06097 77. BD*( 2) C 7- C 8 + 67. 0.12581 0.08394 65. BD*( 2) O 1- C 2 + 68. 0.07563 0.47157 67. BD*( 1) C 2- C 11 + 69. 0.06939 0.53814 66. BD*( 1) C 2- C 3 + 70. 0.02614 0.67227 69. BD*( 1) C 3- C 9 + 71. 0.02514 0.17706 74. BD*( 1) C 5-Br 6 + 72. 0.02336 0.68183 68. BD*( 1) C 3- C 4 + 73. 0.02250 0.48577 81. BD*( 1) C 9- C 10 + 74. 0.02223 0.63600 75. BD*( 1) C 5- C 7 + 75. 0.02175 0.67531 79. BD*( 1) C 8- C 9 + 76. 0.02083 0.65463 71. BD*( 1) C 4- C 5 + 77. 0.01876 0.45332 82. BD*( 1) C 10- C 11 + 78. 0.01726 1.01659 104. RY ( 1) C 2 + 79. 0.01528 0.66071 76. BD*( 1) C 7- C 8 + 80. 0.01405 0.57327 73. BD*( 1) C 4- H 15 + 81. 0.01259 0.41246 85. BD*( 1) C 11- C 12 + 82. 0.01259 0.41246 86. BD*( 1) C 11- C 14 + 83. 0.01183 0.56277 80. BD*( 1) C 8- H 17 + 84. 0.01128 0.52175 83. BD*( 1) C 10- H 18 + 85. 0.01128 0.52174 84. BD*( 1) C 10- H 19 + 86. 0.01066 0.54678 89. BD*( 1) C 12- H 21 + 87. 0.01066 0.54678 94. BD*( 1) C 14- H 25 + 88. 0.01061 0.56739 78. BD*( 1) C 7- H 16 + 89. 0.00969 0.54947 88. BD*( 1) C 12- H 20 + 90. 0.00969 0.54947 93. BD*( 1) C 14- H 24 + 91. 0.00927 0.55960 91. BD*( 1) C 13- H 22 + 92. 0.00852 0.68009 64. BD*( 1) O 1- C 2 + 93. 0.00757 0.54427 92. BD*( 1) C 13- H 23 + 94. 0.00643 1.08612 116. RY ( 1) C 5 + 95. 0.00630 1.20908 105. RY ( 2) C 2 + 96. 0.00602 1.37777 112. RY ( 1) C 4 + 97. 0.00540 1.34290 129. RY ( 1) C 7 + 98. 0.00504 1.36141 117. RY ( 2) C 5 + 99. 0.00469 1.39456 133. RY ( 1) C 8 + 100. 0.00468 1.39714 108. RY ( 1) C 3 + 101. 0.00438 0.96410 113. RY ( 2) C 4 + 102. 0.00410 1.53810 137. RY ( 1) C 9 + 103. 0.00408 1.48398 109. RY ( 2) C 3 + 104. 0.00351 1.26222 138. RY ( 2) C 9 + 105. 0.00350 0.64423 167. RY ( 1) H 21 + 106. 0.00350 0.64423 171. RY ( 1) H 25 + 107. 0.00348 1.42483 145. RY ( 1) C 11 + 108. 0.00345 0.98492 134. RY ( 2) C 8 + 109. 0.00334 1.02021 130. RY ( 2) C 7 + 110. 0.00294 1.21482 149. RY ( 1) C 12 + 111. 0.00294 1.21482 157. RY ( 1) C 14 + 112. 0.00292 0.62284 161. RY ( 1) H 15 + 113. 0.00275 0.41230 87. BD*( 1) C 12- C 13 + 114. 0.00275 0.41230 90. BD*( 1) C 13- C 14 + 115. 0.00211 0.96770 141. RY ( 1) C 10 + 116. 0.00210 1.19927 153. RY ( 1) C 13 + 117. 0.00201 0.67875 120. RY ( 1)Br 6 + 118. 0.00184 0.98170 142. RY ( 2) C 10 + 119. 0.00176 1.77266 95. RY ( 1) O 1 + 120. 0.00167 0.95088 106. RY ( 3) C 2 + 121. 0.00146 1.13226 143. RY ( 3) C 10 + 122. 0.00145 1.25515 146. RY ( 2) C 11 + 123. 0.00126 0.93853 107. RY ( 4) C 2 + 124. 0.00126 0.61989 169. RY ( 1) H 23 + 125. 0.00122 0.60659 162. RY ( 1) H 16 + 126. 0.00121 0.63380 164. RY ( 1) H 18 + 127. 0.00121 0.63380 165. RY ( 1) H 19 + 128. 0.00117 0.62720 166. RY ( 1) H 20 + 129. 0.00117 0.62721 170. RY ( 1) H 24 + 130. 0.00109 0.99735 139. RY ( 3) C 9 + 131. 0.00108 1.17151 147. RY ( 3) C 11 + 132. 0.00108 0.81711 110. RY ( 3) C 3 + 133. 0.00107 0.60917 168. RY ( 1) H 22 + 134. 0.00102 1.00356 150. RY ( 2) C 12 + 135. 0.00102 1.00356 158. RY ( 2) C 14 + 136. 0.00102 1.53801 148. RY ( 4) C 11 + 137. 0.00095 0.74366 121. RY ( 2)Br 6 + 138. 0.00094 1.02358 154. RY ( 2) C 13 + 139. 0.00081 0.60845 163. RY ( 1) H 17 + 140. 0.00078 0.94146 118. RY ( 3) C 5 + 141. 0.00072 0.77494 140. RY ( 4) C 9 + 142. 0.00068 1.14791 151. RY ( 3) C 12 + 143. 0.00068 1.14790 159. RY ( 3) C 14 + 144. 0.00060 1.12397 122. RY ( 3)Br 6 + 145. 0.00056 0.71679 114. RY ( 3) C 4 + 146. 0.00056 2.08627 96. RY ( 2) O 1 + 147. 0.00054 1.24673 144. RY ( 4) C 10 + 148. 0.00046 0.72234 131. RY ( 3) C 7 + 149. 0.00039 1.13313 155. RY ( 3) C 13 + 150. 0.00038 0.73044 135. RY ( 3) C 8 + 151. 0.00034 0.70989 119. RY ( 4) C 5 + 152. 0.00032 0.92641 115. RY ( 4) C 4 + 153. 0.00028 1.00421 111. RY ( 4) C 3 + 154. 0.00027 0.92351 132. RY ( 4) C 7 + 155. 0.00025 0.81365 123. RY ( 4)Br 6 + 156. 0.00021 0.96120 152. RY ( 4) C 12 + 157. 0.00021 0.96120 160. RY ( 4) C 14 + 158. 0.00018 0.93002 136. RY ( 4) C 8 + 159. 0.00015 1.68214 97. RY ( 3) O 1 + 160. 0.00011 0.93503 124. RY ( 5)Br 6 + 161. 0.00010 0.93684 156. RY ( 4) C 13 + 162. 0.00005 2.46775 98. RY ( 4) O 1 + 163. 0.00004 0.64811 125. RY ( 6)Br 6 + 164. 0.00003 2.18942 99. RY ( 5) O 1 + 165. 0.00003 0.67180 126. RY ( 7)Br 6 + 166. 0.00002 0.76418 127. RY ( 8)Br 6 + 167. 0.00001 1.94980 100. RY ( 6) O 1 + 168. 0.00001 1.96366 101. RY ( 7) O 1 + 169. 0.00001 0.71640 128. RY ( 9)Br 6 + 170. 0.00000 1.89379 102. RY ( 8) O 1 + 171. 0.00000 1.87340 103. RY ( 9) O 1 + + NBO analysis completed in 0.50 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 715453 words (5.46 MB) + Maximum scratch memory used by G16NBO was 53477 words (0.41 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-802001.EUF" + Read unf file /home/rpaton/opt/midi/Gau-802001.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr39_wb97xd_popncreated by GaussianPrep + NAtoms= 25 NBasis= 171 NBsUse= 171 ICharg= 0 Multip= 1 NE= 126 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 171 LenBuf= 2048 NRI=1 N= 171 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 29241 LenBuf= 2048 NRI=1 N= 171 171 + Store file 10524 Len= 29241. + NPA CHARGES NI= 0 NR= 1 NTot= 25 LenBuf= 2048 NRI=1 N= 25 + Recovered energy= -3097.84042994 dipole= 0.489702418578 1.245913720287 -0.000003564919 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C12H11Br1O1\RPATON\25-Sep-2024\0\\# p + op=(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr39_wb97xd_popncreat + ed by GaussianPrep\\0,1\O,0,1.738242,-2.179249,-0.000018\C,0,1.616738, + -0.967983,-0.000049\C,0,0.356671,-0.188322,-0.000024\C,0,-0.936935,-0. + 686511,-0.000014\C,0,-1.980704,0.225925,-0.000001\Br,0,-3.77499,-0.390 + 785,0.000009\C,0,-1.728578,1.59961,0.000003\C,0,-0.421663,2.079362,-0. + 000005\C,0,0.629352,1.172106,-0.000017\C,0,2.124675,1.440875,-0.000018 + \C,0,2.769285,0.036889,-0.000011\C,0,3.862498,-0.23845,1.092524\C,0,4. + 973126,-0.080051,0.000047\C,0,3.862555,-0.238437,-1.092489\H,0,-1.1064 + 11,-1.759875,-0.00002\H,0,-2.564021,2.293433,0.000013\H,0,-0.23869,3.1 + 51454,0.000001\H,0,2.417287,2.022329,0.885343\H,0,2.417288,2.022321,-0 + .885385\H,0,3.885215,0.451364,1.941875\H,0,3.787422,-1.27299,1.447274\ + H,0,5.771158,-0.827908,0.000064\H,0,5.41455,0.92283,0.000065\H,0,3.885 + 317,0.451387,-1.941831\H,0,3.787496,-1.272972,-1.447255\\Version=ES64L + -G16RevC.01\State=1-A\HF=-3097.8404299\RMSD=3.602e-09\Dipole=0.4897024 + ,1.2459137,-0.0000036\Quadrupole=1.5410948,0.2900307,-1.8311255,2.7923 + 387,-0.0000097,0.0000332\PG=C01 [X(C12H11Br1O1)]\\@ + The archive entry for this job was punched. + + + IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU + ARE ALL WET. -- SNOOPY + Job cpu time: 0 days 0 hours 4 minutes 43.3 seconds. + Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. + File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:37:00 2024. diff --git a/tests/arbr12/midi/fukui/arbr41_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr41_wb97xd_popn.log new file mode 100644 index 0000000..d714ca5 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr41_wb97xd_popn.log @@ -0,0 +1,2409 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr41_wb97xd_popn.com + Output=popn/arbr41_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-802260.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 802261. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr41_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr41_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N -3.15654 -2.39342 -1.1888 + C -2.81158 -1.67244 -0.35636 + C -2.38186 -0.75436 0.70933 + C -3.3763 0.45117 0.84964 + C -2.81336 1.53637 -0.11255 + C -1.33058 1.23265 -0.13144 + C -0.2772 2.03482 -0.54125 + C 1.02372 1.53889 -0.48104 + C 1.2554 0.24744 -0.0188 + Br 3.0322 -0.41258 0.06255 + C 0.20471 -0.56906 0.38881 + C -1.07974 -0.05636 0.32972 + H -2.2969 -1.31396 1.64848 + H -4.40841 0.16701 0.62458 + H -3.3272 0.81278 1.8841 + H -3.24191 1.42097 -1.11925 + H -3.03821 2.5513 0.23476 + H -0.45423 3.04422 -0.90501 + H 1.8607 2.15645 -0.79178 + H 0.39581 -1.57926 0.74015 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -3.156538 -2.393419 -1.188800 + 2 6 0 -2.811580 -1.672441 -0.356364 + 3 6 0 -2.381864 -0.754359 0.709332 + 4 6 0 -3.376296 0.451172 0.849638 + 5 6 0 -2.813360 1.536368 -0.112546 + 6 6 0 -1.330577 1.232653 -0.131437 + 7 6 0 -0.277196 2.034815 -0.541246 + 8 6 0 1.023723 1.538888 -0.481040 + 9 6 0 1.255398 0.247443 -0.018799 + 10 35 0 3.032195 -0.412580 0.062547 + 11 6 0 0.204706 -0.569058 0.388814 + 12 6 0 -1.079735 -0.056355 0.329720 + 13 1 0 -2.296904 -1.313963 1.648479 + 14 1 0 -4.408408 0.167013 0.624584 + 15 1 0 -3.327200 0.812779 1.884096 + 16 1 0 -3.241911 1.420965 -1.119251 + 17 1 0 -3.038212 2.551299 0.234760 + 18 1 0 -0.454234 3.044216 -0.905006 + 19 1 0 1.860699 2.156445 -0.791779 + 20 1 0 0.395805 -1.579264 0.740151 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.154017 0.000000 + 3 C 2.624794 1.470795 0.000000 + 4 C 3.506454 2.506607 1.569040 0.000000 + 5 C 4.088926 3.218059 2.471660 1.555746 0.000000 + 6 C 4.195301 3.268567 2.400065 2.399622 1.513686 + 7 C 5.321578 4.494556 3.711208 3.747920 2.619993 + 8 C 5.782607 5.003771 4.274809 4.723769 3.854737 + 9 C 5.273351 4.510013 3.842324 4.716808 4.269064 + 10 Br 6.617402 5.992699 5.463257 6.514164 6.164379 + 11 C 4.137042 3.297078 2.612932 3.751907 3.713880 + 12 C 3.475756 2.466117 1.525403 2.408753 2.395375 + 13 H 3.155051 2.100665 1.096527 2.217867 3.390033 + 14 H 3.378069 2.625968 2.227777 1.093915 2.227706 + 15 H 4.444268 3.385534 2.174776 1.096938 2.184992 + 16 H 3.815973 3.215018 2.969079 2.198882 1.100195 + 17 H 5.146918 4.270921 3.403437 2.214251 1.096022 + 18 H 6.078722 5.301409 4.555328 4.282651 2.909824 + 19 H 6.784656 6.056414 5.359613 5.747027 4.763684 + 20 H 4.123450 3.390921 2.897734 4.285254 4.553350 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.386008 0.000000 + 8 C 2.399736 1.393542 0.000000 + 9 C 2.769584 2.411741 1.391104 0.000000 + 10 Br 4.666712 4.160093 2.852661 1.897170 0.000000 + 11 C 2.423617 2.806670 2.422988 1.391681 2.850549 + 12 C 1.391808 2.403257 2.761642 2.380463 4.135970 + 13 H 3.253789 4.482012 4.868282 4.223346 5.632670 + 14 H 3.343681 4.681320 5.710735 5.700799 7.484276 + 15 H 2.867956 4.083893 5.005161 4.994078 6.727663 + 16 H 2.159730 3.082278 4.314725 4.776394 6.642510 + 17 H 2.188366 2.914129 4.246959 4.879255 6.757520 + 18 H 2.155956 1.087453 2.151771 3.395607 5.004077 + 19 H 3.387283 2.155958 1.085571 2.146666 2.949943 + 20 H 3.412761 3.893132 3.407119 2.156795 2.961562 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.384249 0.000000 + 13 H 2.898222 2.191393 0.000000 + 14 H 4.677415 3.349164 2.774905 0.000000 + 15 H 4.076727 2.867504 2.374880 1.781122 0.000000 + 16 H 4.256010 2.992824 4.004148 2.444191 3.065495 + 17 H 4.502985 3.262592 4.181912 2.777448 2.413768 + 18 H 3.894088 3.395488 5.376750 5.123811 4.583921 + 19 H 3.400659 3.847128 5.940055 6.727973 5.989995 + 20 H 1.086496 2.159843 2.854142 5.113052 4.570694 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.775526 0.000000 + 18 H 3.232953 2.866876 0.000000 + 19 H 5.165733 5.020859 2.481909 0.000000 + 20 H 5.068701 5.395317 4.980530 4.295142 0.000000 + Stoichiometry C10H8BrN + Framework group C1[X(C10H8BrN)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -3.156538 -2.393419 -1.188800 + 2 6 0 -2.811580 -1.672441 -0.356364 + 3 6 0 -2.381864 -0.754359 0.709332 + 4 6 0 -3.376296 0.451172 0.849638 + 5 6 0 -2.813360 1.536368 -0.112546 + 6 6 0 -1.330577 1.232653 -0.131437 + 7 6 0 -0.277196 2.034815 -0.541246 + 8 6 0 1.023723 1.538888 -0.481040 + 9 6 0 1.255398 0.247443 -0.018799 + 10 35 0 3.032195 -0.412580 0.062547 + 11 6 0 0.204706 -0.569058 0.388814 + 12 6 0 -1.079735 -0.056355 0.329720 + 13 1 0 -2.296904 -1.313963 1.648479 + 14 1 0 -4.408408 0.167013 0.624584 + 15 1 0 -3.327200 0.812779 1.884096 + 16 1 0 -3.241911 1.420965 -1.119251 + 17 1 0 -3.038212 2.551299 0.234760 + 18 1 0 -0.454234 3.044216 -0.905006 + 19 1 0 1.860699 2.156445 -0.791779 + 20 1 0 0.395805 -1.579264 0.740151 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4487551 0.3519482 0.3020488 + Standard basis: MIDIx (5D, 7F) + There are 150 symmetry adapted cartesian basis functions of A symmetry. + There are 147 symmetry adapted basis functions of A symmetry. + 147 basis functions, 258 primitive gaussians, 150 cartesian basis functions + 55 alpha electrons 55 beta electrons + nuclear repulsion energy 870.6474095107 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 870.6341628392 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 147 RedAO= T EigKep= 1.14D-03 NBF= 147 + NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2999.96221546 A.U. after 16 cycles + NFock= 16 Conv=0.30D-08 -V/T= 2.0022 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.15195 -62.58585 -56.17485 -56.17055 -56.17042 + Alpha occ. eigenvalues -- -14.35481 -10.30321 -10.29992 -10.26963 -10.26630 + Alpha occ. eigenvalues -- -10.26361 -10.26336 -10.26278 -10.25959 -10.25821 + Alpha occ. eigenvalues -- -10.25741 -8.89429 -6.67920 -6.66479 -6.66465 + Alpha occ. eigenvalues -- -2.78227 -2.77726 -2.77709 -2.76522 -2.76517 + Alpha occ. eigenvalues -- -1.02489 -1.00542 -0.96341 -0.90793 -0.88195 + Alpha occ. eigenvalues -- -0.84719 -0.81836 -0.73535 -0.72325 -0.69045 + Alpha occ. eigenvalues -- -0.63111 -0.61577 -0.58029 -0.55808 -0.54832 + Alpha occ. eigenvalues -- -0.53662 -0.51700 -0.49860 -0.47993 -0.46670 + Alpha occ. eigenvalues -- -0.46082 -0.45632 -0.44351 -0.43774 -0.40689 + Alpha occ. eigenvalues -- -0.40375 -0.39268 -0.36764 -0.34959 -0.31800 + Alpha virt. eigenvalues -- 0.04487 0.04953 0.08325 0.11836 0.13263 + Alpha virt. eigenvalues -- 0.17153 0.19360 0.19635 0.20605 0.21145 + Alpha virt. eigenvalues -- 0.22901 0.23893 0.25069 0.26993 0.28211 + Alpha virt. eigenvalues -- 0.28544 0.30413 0.34597 0.35490 0.40109 + Alpha virt. eigenvalues -- 0.40783 0.43557 0.43720 0.50324 0.53594 + Alpha virt. eigenvalues -- 0.56122 0.58042 0.59390 0.61596 0.63850 + Alpha virt. eigenvalues -- 0.64022 0.64578 0.66618 0.67787 0.70400 + Alpha virt. eigenvalues -- 0.71477 0.71777 0.74643 0.75338 0.76883 + Alpha virt. eigenvalues -- 0.81621 0.82400 0.83161 0.85590 0.86796 + Alpha virt. eigenvalues -- 0.88709 0.89611 0.91423 0.93417 0.94662 + Alpha virt. eigenvalues -- 0.95731 0.95987 0.97395 0.97813 0.98466 + Alpha virt. eigenvalues -- 0.99471 0.99926 1.00529 1.01684 1.02834 + Alpha virt. eigenvalues -- 1.04000 1.04615 1.05515 1.06151 1.08685 + Alpha virt. eigenvalues -- 1.10051 1.12576 1.13430 1.15628 1.16095 + Alpha virt. eigenvalues -- 1.20699 1.22712 1.26858 1.28882 1.34033 + Alpha virt. eigenvalues -- 1.38993 1.39718 1.44299 1.49291 1.57738 + Alpha virt. eigenvalues -- 1.59352 1.60909 1.64075 1.69991 1.81364 + Alpha virt. eigenvalues -- 1.88054 1.92847 1.92967 1.98465 2.10003 + Alpha virt. eigenvalues -- 2.15315 3.17372 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.863675 0.654096 -0.023418 -0.004405 0.000315 -0.000209 + 2 C 0.654096 5.175556 0.053302 -0.081436 0.007744 -0.001188 + 3 C -0.023418 0.053302 5.424210 0.329002 -0.117737 -0.044381 + 4 C -0.004405 -0.081436 0.329002 5.235814 0.321627 -0.077211 + 5 C 0.000315 0.007744 -0.117737 0.321627 5.174615 0.274081 + 6 C -0.000209 -0.001188 -0.044381 -0.077211 0.274081 5.120634 + 7 C -0.000003 -0.000268 0.001444 0.002822 0.005505 0.466587 + 8 C 0.000000 -0.000012 0.000856 -0.000139 -0.000009 -0.027782 + 9 C 0.000003 0.000133 0.000248 -0.000138 0.000735 -0.052630 + 10 Br 0.000000 0.000001 -0.000038 0.000000 0.000002 0.000411 + 11 C -0.000421 -0.005883 0.008124 0.002290 0.000510 -0.014919 + 12 C -0.004327 -0.072940 0.302708 -0.091956 -0.034526 0.478173 + 13 H -0.000290 -0.018398 0.377882 -0.024601 0.004813 0.001044 + 14 H 0.000063 -0.002429 -0.024519 0.388732 -0.028836 0.004134 + 15 H 0.000138 0.008651 -0.051622 0.394968 -0.031462 0.001815 + 16 H 0.000400 0.004442 -0.003607 -0.029784 0.385823 -0.025832 + 17 H -0.000006 -0.000480 0.007345 -0.033036 0.393560 -0.026253 + 18 H 0.000000 0.000002 -0.000058 0.000001 -0.003993 -0.021615 + 19 H -0.000000 -0.000000 0.000005 0.000001 -0.000021 0.002901 + 20 H 0.000043 0.000820 -0.005023 0.000047 -0.000050 0.002191 + 7 8 9 10 11 12 + 1 N -0.000003 0.000000 0.000003 0.000000 -0.000421 -0.004327 + 2 C -0.000268 -0.000012 0.000133 0.000001 -0.005883 -0.072940 + 3 C 0.001444 0.000856 0.000248 -0.000038 0.008124 0.302708 + 4 C 0.002822 -0.000139 -0.000138 0.000000 0.002290 -0.091956 + 5 C 0.005505 -0.000009 0.000735 0.000002 0.000510 -0.034526 + 6 C 0.466587 -0.027782 -0.052630 0.000411 -0.014919 0.478173 + 7 C 4.885472 0.496153 -0.026436 0.001708 -0.024360 -0.026991 + 8 C 0.496153 4.957556 0.471359 -0.038552 -0.042110 -0.037324 + 9 C -0.026436 0.471359 5.046264 0.213227 0.483046 -0.019350 + 10 Br 0.001708 -0.038552 0.213227 34.921946 -0.040355 0.002229 + 11 C -0.024360 -0.042110 0.483046 -0.040355 4.874727 0.464329 + 12 C -0.026991 -0.037324 -0.019350 0.002229 0.464329 5.100101 + 13 H -0.000043 -0.000009 0.000071 -0.000001 -0.001633 -0.021348 + 14 H -0.000025 0.000001 0.000002 -0.000000 -0.000040 0.004519 + 15 H -0.000257 0.000005 -0.000001 -0.000000 -0.000169 0.003857 + 16 H -0.003893 0.000058 -0.000001 -0.000000 -0.000055 -0.001595 + 17 H -0.003469 0.000093 -0.000001 -0.000000 -0.000062 0.001346 + 18 H 0.396520 -0.020415 0.002704 -0.000054 -0.000017 0.002824 + 19 H -0.017661 0.393048 -0.021643 0.000805 0.002596 0.000074 + 20 H -0.000006 0.002333 -0.016968 0.000802 0.387194 -0.014839 + 13 14 15 16 17 18 + 1 N -0.000290 0.000063 0.000138 0.000400 -0.000006 0.000000 + 2 C -0.018398 -0.002429 0.008651 0.004442 -0.000480 0.000002 + 3 C 0.377882 -0.024519 -0.051622 -0.003607 0.007345 -0.000058 + 4 C -0.024601 0.388732 0.394968 -0.029784 -0.033036 0.000001 + 5 C 0.004813 -0.028836 -0.031462 0.385823 0.393560 -0.003993 + 6 C 0.001044 0.004134 0.001815 -0.025832 -0.026253 -0.021615 + 7 C -0.000043 -0.000025 -0.000257 -0.003893 -0.003469 0.396520 + 8 C -0.000009 0.000001 0.000005 0.000058 0.000093 -0.020415 + 9 C 0.000071 0.000002 -0.000001 -0.000001 -0.000001 0.002704 + 10 Br -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000054 + 11 C -0.001633 -0.000040 -0.000169 -0.000055 -0.000062 -0.000017 + 12 C -0.021348 0.004519 0.003857 -0.001595 0.001346 0.002824 + 13 H 0.435096 0.000215 -0.002394 -0.000100 -0.000106 0.000001 + 14 H 0.000215 0.460933 -0.022060 -0.003649 0.000982 -0.000001 + 15 H -0.002394 -0.022060 0.482320 0.003328 -0.005142 0.000001 + 16 H -0.000100 -0.003649 0.003328 0.469676 -0.024524 0.000325 + 17 H -0.000106 0.000982 -0.005142 -0.024524 0.475054 0.001390 + 18 H 0.000001 -0.000001 0.000001 0.000325 0.001390 0.442856 + 19 H -0.000000 -0.000000 -0.000000 0.000001 -0.000001 -0.003864 + 20 H 0.001143 -0.000001 0.000000 0.000002 0.000001 0.000006 + 19 20 + 1 N -0.000000 0.000043 + 2 C -0.000000 0.000820 + 3 C 0.000005 -0.005023 + 4 C 0.000001 0.000047 + 5 C -0.000021 -0.000050 + 6 C 0.002901 0.002191 + 7 C -0.017661 -0.000006 + 8 C 0.393048 0.002333 + 9 C -0.021643 -0.016968 + 10 Br 0.000805 0.000802 + 11 C 0.002596 0.387194 + 12 C 0.000074 -0.014839 + 13 H -0.000000 0.001143 + 14 H -0.000000 -0.000001 + 15 H -0.000000 0.000000 + 16 H 0.000001 0.000002 + 17 H -0.000001 0.000001 + 18 H -0.003864 0.000006 + 19 H 0.429123 -0.000057 + 20 H -0.000057 0.425631 + Mulliken charges: + 1 + 1 N -0.485653 + 2 C 0.278288 + 3 C -0.234726 + 4 C -0.332596 + 5 C -0.352696 + 6 C -0.059950 + 7 C -0.152801 + 8 C -0.155112 + 9 C -0.080624 + 10 Br -0.062133 + 11 C -0.092793 + 12 C -0.034966 + 13 H 0.248656 + 14 H 0.221979 + 15 H 0.218022 + 16 H 0.228987 + 17 H 0.213309 + 18 H 0.203387 + 19 H 0.214693 + 20 H 0.216732 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.485653 + 2 C 0.278288 + 3 C 0.013930 + 4 C 0.107404 + 5 C 0.089599 + 6 C -0.059950 + 7 C 0.050586 + 8 C 0.059581 + 9 C -0.080624 + 10 Br -0.062133 + 11 C 0.123938 + 12 C -0.034966 + Electronic spatial extent (au): = 3309.3960 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.5074 Y= 3.2023 Z= 2.2590 Tot= 3.9517 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -82.7166 YY= -82.6889 ZZ= -84.0133 + XY= -9.3850 XZ= -8.1250 YZ= -8.1063 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4230 YY= 0.4507 ZZ= -0.8737 + XY= -9.3850 XZ= -8.1250 YZ= -8.1063 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 108.9572 YYY= 16.7723 ZZZ= 9.0439 XYY= 55.6425 + XXY= 28.1968 XXZ= 22.7460 XZZ= 35.1920 YZZ= -0.0201 + YYZ= 9.9977 XYZ= 15.0028 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2797.1819 YYYY= -853.8380 ZZZZ= -240.5763 XXXY= -167.5382 + XXXZ= -65.1775 YYYX= -115.7969 YYYZ= -53.6462 ZZZX= -12.1119 + ZZZY= -12.2747 XXYY= -676.9854 XXZZ= -533.4386 YYZZ= -193.5803 + XXYZ= -57.8167 YYXZ= -44.0436 ZZXY= -33.8615 + N-N= 8.706341628392D+02 E-N=-8.879628430140D+03 KE= 2.993345205722D+03 + There are a total of 454818 grid points. + ElSum from density= 109.9999798159 + ElSum from atomic densities= 109.9998928938 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 N 3.603697 3.603697 0.022196 0.042520 0.048577 + 2 C 2.973052 2.973052 0.046885 0.103193 0.132825 + 3 C 2.988943 2.988943 -0.013700 -0.022189 -0.020917 + 4 C 3.014737 3.014737 0.009112 0.001361 -0.013152 + 5 C 3.018974 3.018974 -0.003719 -0.004016 0.009962 + 6 C 3.002146 3.002146 -0.050971 0.032750 -0.017098 + 7 C 3.017391 3.017391 -0.004970 0.046039 -0.020775 + 8 C 3.019959 3.019959 0.013648 0.034170 -0.015184 + 9 C 2.995318 2.995318 0.046516 -0.018753 0.001154 + 10 Br 17.521207 17.521207 0.035205 -0.014687 -0.002503 + 11 C 3.020563 3.020563 -0.005696 -0.040546 0.010708 + 12 C 3.003092 3.003092 -0.040207 -0.048965 0.016997 + 13 H 0.472629 0.472629 0.009827 -0.082703 0.140524 + 14 H 0.480146 0.480146 -0.148677 -0.032735 -0.027073 + 15 H 0.482019 0.482019 0.001630 0.050427 0.142788 + 16 H 0.480220 0.480220 -0.065410 -0.008376 -0.138265 + 17 H 0.480698 0.480698 -0.036228 0.141062 0.045524 + 18 H 0.475345 0.475345 -0.023141 0.151731 -0.055511 + 19 H 0.475568 0.475568 0.114331 0.107440 -0.051463 + 20 H 0.474286 0.474286 0.015589 -0.154668 0.054721 + Tot 54.999990 54.999990 -0.077779 0.283055 0.241840 + + Dip from Atomic Chgs -0.121876 0.976866 0.646909 + Total Dipole -0.199654 1.259921 0.888749 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 N -0.207395 0.000000 0.022196 0.042520 0.048577 -0.331745 + 2 C 0.053896 0.000000 0.046885 0.103193 0.132825 0.166846 + 3 C 0.022115 0.000000 -0.013700 -0.022189 -0.020917 -0.029078 + 4 C -0.029473 0.000000 0.009112 0.001361 -0.013152 -0.132405 + 5 C -0.037948 0.000000 -0.003719 -0.004016 0.009962 -0.138272 + 6 C -0.004292 0.000000 -0.050971 0.032750 -0.017098 -0.015515 + 7 C -0.034781 0.000000 -0.004970 0.046039 -0.020775 -0.087289 + 8 C -0.039918 0.000000 0.013648 0.034170 -0.015184 -0.093196 + 9 C 0.009363 0.000000 0.046516 -0.018753 0.001154 -0.011808 + 10 Br -0.042415 0.000000 0.035205 -0.014687 -0.002503 -0.027534 + 11 C -0.041127 0.000000 -0.005696 -0.040546 0.010708 -0.091390 + 12 C -0.006183 0.000000 -0.040207 -0.048965 0.016997 -0.014008 + 13 H 0.054743 0.000000 0.009827 -0.082703 0.140524 0.113619 + 14 H 0.039708 0.000000 -0.148677 -0.032735 -0.027073 0.094716 + 15 H 0.035963 0.000000 0.001630 0.050427 0.142788 0.090812 + 16 H 0.039559 0.000000 -0.065410 -0.008376 -0.138265 0.094309 + 17 H 0.038603 0.000000 -0.036228 0.141062 0.045524 0.092749 + 18 H 0.049310 0.000000 -0.023141 0.151731 -0.055511 0.105191 + 19 H 0.048864 0.000000 0.114331 0.107440 -0.051463 0.105460 + 20 H 0.051428 0.000000 0.015589 -0.154668 0.054721 0.108557 + Tot 0.000020 0.000000 -0.077779 0.283055 0.241840 0.000020 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 N -0.207395 -0.331745 + 2 C 0.053896 0.166846 + 3 C 0.076858 0.084541 + 4 C 0.046197 0.053124 + 5 C 0.040215 0.048786 + 6 C -0.004292 -0.015515 + 7 C 0.014529 0.017902 + 8 C 0.008946 0.012264 + 9 C 0.009363 -0.011808 + 10 Br -0.042415 -0.027534 + 11 C 0.010301 0.017167 + 12 C -0.006183 -0.014008 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.399649301866E-02 + EQQ+QD+DD= 0.399649301866E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-802261.EIn" + output file "/home/rpaton/opt/midi/Gau-802261.EOu" + message file "/home/rpaton/opt/midi/Gau-802261.EMs" + fchk file "/home/rpaton/opt/midi/Gau-802261.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-802261.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-802261.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 83 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 83 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 83 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 149 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 149 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 149 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 249 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 10878 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10878 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 10878 length 10878 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 10878 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 21609 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 32634 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 147 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 21609 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10878 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10878 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10878 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10878 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-802261 + + Job title: arbr41_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 N 1 s Cor( 1s) 1.99992 -14.33816 + 2 N 1 s Val( 2s) 1.59271 -0.43862 + 3 N 1 s Ryd( 3s) 0.00861 1.28984 + 4 N 1 px Val( 2p) 1.11441 -0.14899 + 5 N 1 px Ryd( 3p) 0.00021 1.37704 + 6 N 1 py Val( 2p) 1.25210 -0.16451 + 7 N 1 py Ryd( 3p) 0.00057 1.44570 + 8 N 1 pz Val( 2p) 1.31693 -0.17194 + 9 N 1 pz Ryd( 3p) 0.00087 1.47489 + 10 N 1 dxy Ryd( 3d) 0.00200 2.07220 + 11 N 1 dxz Ryd( 3d) 0.00255 2.11824 + 12 N 1 dyz Ryd( 3d) 0.00368 2.53742 + 13 N 1 dx2y2 Ryd( 3d) 0.00200 2.04536 + 14 N 1 dz2 Ryd( 3d) 0.00360 2.10614 + + 15 C 2 s Cor( 1s) 1.99987 -10.26328 + 16 C 2 s Val( 2s) 0.83607 -0.05644 + 17 C 2 s Ryd( 3s) 0.00794 0.76333 + 18 C 2 px Val( 2p) 0.93992 -0.07591 + 19 C 2 px Ryd( 3p) 0.00379 0.97911 + 20 C 2 py Val( 2p) 0.94917 -0.00458 + 21 C 2 py Ryd( 3p) 0.01024 1.06240 + 22 C 2 pz Val( 2p) 0.95607 0.02961 + 23 C 2 pz Ryd( 3p) 0.01159 1.09914 + + 24 C 3 s Cor( 1s) 1.99974 -10.29655 + 25 C 3 s Val( 2s) 0.98196 -0.15226 + 26 C 3 s Ryd( 3s) 0.00104 1.25233 + 27 C 3 px Val( 2p) 1.07312 -0.11805 + 28 C 3 px Ryd( 3p) 0.00155 1.02777 + 29 C 3 py Val( 2p) 1.12666 -0.12279 + 30 C 3 py Ryd( 3p) 0.00333 1.09813 + 31 C 3 pz Val( 2p) 1.20127 -0.14035 + 32 C 3 pz Ryd( 3p) 0.00241 1.13842 + + 33 C 4 s Cor( 1s) 1.99976 -10.26064 + 34 C 4 s Val( 2s) 1.04816 -0.20265 + 35 C 4 s Ryd( 3s) 0.00069 1.20775 + 36 C 4 px Val( 2p) 1.18696 -0.11947 + 37 C 4 px Ryd( 3p) 0.00247 1.07687 + 38 C 4 py Val( 2p) 1.02333 -0.09656 + 39 C 4 py Ryd( 3p) 0.00146 0.97339 + 40 C 4 pz Val( 2p) 1.20589 -0.12599 + 41 C 4 pz Ryd( 3p) 0.00174 1.05007 + + 42 C 5 s Cor( 1s) 1.99976 -10.25406 + 43 C 5 s Val( 2s) 1.03712 -0.18044 + 44 C 5 s Ryd( 3s) 0.00064 1.20804 + 45 C 5 px Val( 2p) 1.06074 -0.08680 + 46 C 5 px Ryd( 3p) 0.00182 0.93278 + 47 C 5 py Val( 2p) 1.19881 -0.11767 + 48 C 5 py Ryd( 3p) 0.00282 1.06404 + 49 C 5 pz Val( 2p) 1.20788 -0.12147 + 50 C 5 pz Ryd( 3p) 0.00101 1.03842 + + 51 C 6 s Cor( 1s) 1.99991 -10.26054 + 52 C 6 s Val( 2s) 0.85001 -0.04039 + 53 C 6 s Ryd( 3s) 0.00130 0.73952 + 54 C 6 px Val( 2p) 1.08533 -0.04884 + 55 C 6 px Ryd( 3p) 0.00477 1.53875 + 56 C 6 py Val( 2p) 1.07781 -0.05104 + 57 C 6 py Ryd( 3p) 0.00380 1.23911 + 58 C 6 pz Val( 2p) 1.00075 -0.11188 + 59 C 6 pz Ryd( 3p) 0.00163 1.04418 + + 60 C 7 s Cor( 1s) 1.99984 -10.25499 + 61 C 7 s Val( 2s) 0.93846 -0.07734 + 62 C 7 s Ryd( 3s) 0.00079 0.73333 + 63 C 7 px Val( 2p) 1.06769 -0.02667 + 64 C 7 px Ryd( 3p) 0.00501 1.01685 + 65 C 7 py Val( 2p) 1.18692 -0.08679 + 66 C 7 py Ryd( 3p) 0.00497 1.32153 + 67 C 7 pz Val( 2p) 1.02231 -0.12066 + 68 C 7 pz Ryd( 3p) 0.00095 0.98205 + + 69 C 8 s Cor( 1s) 1.99986 -10.25648 + 70 C 8 s Val( 2s) 0.94773 -0.09252 + 71 C 8 s Ryd( 3s) 0.00092 0.72928 + 72 C 8 px Val( 2p) 1.16215 -0.06442 + 73 C 8 px Ryd( 3p) 0.00634 1.21401 + 74 C 8 py Val( 2p) 1.10610 -0.06718 + 75 C 8 py Ryd( 3p) 0.00450 1.11229 + 76 C 8 pz Val( 2p) 1.01684 -0.12343 + 77 C 8 pz Ryd( 3p) 0.00104 0.96486 + + 78 C 9 s Cor( 1s) 1.99989 -10.30143 + 79 C 9 s Val( 2s) 0.93484 -0.14969 + 80 C 9 s Ryd( 3s) 0.00052 0.71333 + 81 C 9 px Val( 2p) 1.01145 -0.12517 + 82 C 9 px Ryd( 3p) 0.00675 1.32163 + 83 C 9 py Val( 2p) 1.09539 -0.08850 + 84 C 9 py Ryd( 3p) 0.00681 1.10902 + 85 C 9 pz Val( 2p) 1.07392 -0.15173 + 86 C 9 pz Ryd( 3p) 0.00168 0.96191 + + 87 Br 10 s Cor( 3s) 2.00000 -20.43660 + 88 Br 10 s Cor( 1s) 2.00000 -451.36221 + 89 Br 10 s Cor( 2s) 1.99999 -79.83255 + 90 Br 10 s Val( 4s) 1.87002 -0.77272 + 91 Br 10 s Ryd( 5s) 0.00292 0.84666 + 92 Br 10 px Cor( 3p) 2.00000 -7.17211 + 93 Br 10 px Cor( 2p) 1.99999 -55.67913 + 94 Br 10 px Val( 4p) 1.21692 -0.25058 + 95 Br 10 px Ryd( 5p) 0.00331 0.73511 + 96 Br 10 py Cor( 3p) 2.00000 -7.16087 + 97 Br 10 py Cor( 2p) 1.99999 -55.67633 + 98 Br 10 py Val( 4p) 1.87036 -0.34909 + 99 Br 10 py Ryd( 5p) 0.00153 0.75388 + 100 Br 10 pz Cor( 3p) 2.00000 -7.15921 + 101 Br 10 pz Cor( 2p) 2.00000 -55.67589 + 102 Br 10 pz Val( 4p) 1.94669 -0.36099 + 103 Br 10 pz Ryd( 5p) 0.00084 0.73116 + 104 Br 10 dxy Cor( 3d) 1.99959 -2.77675 + 105 Br 10 dxy Ryd( 4d) 0.00268 0.92980 + 106 Br 10 dxz Cor( 3d) 1.99986 -2.77540 + 107 Br 10 dxz Ryd( 4d) 0.00181 0.73154 + 108 Br 10 dyz Cor( 3d) 1.99996 -2.76660 + 109 Br 10 dyz Ryd( 4d) 0.00027 0.66886 + 110 Br 10 dx2y2 Cor( 3d) 1.99955 -2.77678 + 111 Br 10 dx2y2 Ryd( 4d) 0.00323 0.94895 + 112 Br 10 dz2 Cor( 3d) 1.99981 -2.76918 + 113 Br 10 dz2 Ryd( 4d) 0.00163 0.75386 + + 114 C 11 s Cor( 1s) 1.99984 -10.25945 + 115 C 11 s Val( 2s) 0.93414 -0.07659 + 116 C 11 s Ryd( 3s) 0.00108 0.71540 + 117 C 11 px Val( 2p) 1.06803 -0.03446 + 118 C 11 px Ryd( 3p) 0.00577 0.99028 + 119 C 11 py Val( 2p) 1.19571 -0.09709 + 120 C 11 py Ryd( 3p) 0.00557 1.30696 + 121 C 11 pz Val( 2p) 1.01990 -0.12588 + 122 C 11 pz Ryd( 3p) 0.00107 0.97497 + + 123 C 12 s Cor( 1s) 1.99988 -10.26673 + 124 C 12 s Val( 2s) 0.84099 -0.04172 + 125 C 12 s Ryd( 3s) 0.00159 0.78714 + 126 C 12 px Val( 2p) 1.07366 -0.04727 + 127 C 12 px Ryd( 3p) 0.00487 1.48235 + 128 C 12 py Val( 2p) 1.06711 -0.06111 + 129 C 12 py Ryd( 3p) 0.00385 1.27269 + 130 C 12 pz Val( 2p) 1.02797 -0.12250 + 131 C 12 pz Ryd( 3p) 0.00162 1.06013 + + 132 H 13 s Val( 1s) 0.68994 0.12665 + 133 H 13 s Ryd( 2s) 0.00124 0.59713 + + 134 H 14 s Val( 1s) 0.72610 0.12519 + 135 H 14 s Ryd( 2s) 0.00092 0.61065 + + 136 H 15 s Val( 1s) 0.73266 0.11479 + 137 H 15 s Ryd( 2s) 0.00153 0.61005 + + 138 H 16 s Val( 1s) 0.72371 0.11974 + 139 H 16 s Ryd( 2s) 0.00132 0.61910 + + 140 H 17 s Val( 1s) 0.72863 0.12027 + 141 H 17 s Ryd( 2s) 0.00101 0.60594 + + 142 H 18 s Val( 1s) 0.74041 0.13053 + 143 H 18 s Ryd( 2s) 0.00075 0.61045 + + 144 H 19 s Val( 1s) 0.73094 0.13809 + 145 H 19 s Ryd( 2s) 0.00118 0.60957 + + 146 H 20 s Val( 1s) 0.72891 0.13340 + 147 H 20 s Ryd( 2s) 0.00120 0.61639 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + N 1 -0.30017 1.99992 5.27614 0.02411 7.30017 + C 2 0.28534 1.99987 3.68123 0.03356 5.71466 + C 3 -0.39108 1.99974 4.38301 0.00832 6.39108 + C 4 -0.47047 1.99976 4.46433 0.00637 6.47047 + C 5 -0.51060 1.99976 4.50455 0.00629 6.51060 + C 6 -0.02530 1.99991 4.01389 0.01150 6.02530 + C 7 -0.22694 1.99984 4.21538 0.01172 6.22694 + C 8 -0.24548 1.99986 4.23282 0.01280 6.24548 + C 9 -0.13123 1.99989 4.11559 0.01575 6.13123 + Br 10 0.07905 27.99875 6.90399 0.01821 34.92095 + C 11 -0.23112 1.99984 4.21778 0.01349 6.23112 + C 12 -0.02155 1.99988 4.00974 0.01193 6.02155 + H 13 0.30883 0.00000 0.68994 0.00124 0.69117 + H 14 0.27298 0.00000 0.72610 0.00092 0.72702 + H 15 0.26581 0.00000 0.73266 0.00153 0.73419 + H 16 0.27498 0.00000 0.72371 0.00132 0.72502 + H 17 0.27036 0.00000 0.72863 0.00101 0.72964 + H 18 0.25883 0.00000 0.74041 0.00075 0.74117 + H 19 0.26788 0.00000 0.73094 0.00118 0.73212 + H 20 0.26988 0.00000 0.72891 0.00120 0.73012 + ==================================================================== + * Total * 0.00000 49.99703 59.81976 0.18321 110.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99703 ( 99.9941% of 50) + Valence 59.81976 ( 99.6996% of 60) + Natural Minimal Basis 109.81679 ( 99.8334% of 110) + Natural Rydberg Basis 0.18321 ( 0.1666% of 110) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + N 1 [core]2s( 1.59)2p( 3.68)3s( 0.01)3d( 0.01) + C 2 [core]2s( 0.84)2p( 2.85)3s( 0.01)3p( 0.03) + C 3 [core]2s( 0.98)2p( 3.40)3p( 0.01) + C 4 [core]2s( 1.05)2p( 3.42)3p( 0.01) + C 5 [core]2s( 1.04)2p( 3.47)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.16)3p( 0.01) + C 7 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 8 [core]2s( 0.95)2p( 3.29)3p( 0.01) + C 9 [core]2s( 0.93)2p( 3.18)3p( 0.02) + Br 10 [core]4s( 1.87)4p( 5.03)4d( 0.01)5p( 0.01) + C 11 [core]2s( 0.93)2p( 3.28)3p( 0.01) + C 12 [core]2s( 0.84)2p( 3.17)3p( 0.01) + H 13 1s( 0.69) + H 14 1s( 0.73) + H 15 1s( 0.73) + H 16 1s( 0.72) + H 17 1s( 0.73) + H 18 1s( 0.74) + H 19 1s( 0.73) + H 20 1s( 0.73) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0000 2.9195 0.0292 0.0226 0.0010 0.0026 0.0005 0.0015 0.0004 + 2. C 2.9195 0.0000 1.0258 0.0122 0.0009 0.0073 0.0003 0.0029 0.0003 + 3. C 0.0292 1.0258 0.0000 0.9684 0.0061 0.0114 0.0058 0.0005 0.0061 + 4. C 0.0226 0.0122 0.9684 0.0000 1.0014 0.0074 0.0050 0.0005 0.0006 + 5. C 0.0010 0.0009 0.0061 1.0014 0.0000 1.0034 0.0127 0.0065 0.0010 + 6. C 0.0026 0.0073 0.0114 0.0074 1.0034 0.0000 1.4061 0.0119 0.1006 + 7. C 0.0005 0.0003 0.0058 0.0050 0.0127 1.4061 0.0000 1.4272 0.0136 + 8. C 0.0015 0.0029 0.0005 0.0005 0.0065 0.0119 1.4272 0.0000 1.4061 + 9. C 0.0004 0.0003 0.0061 0.0006 0.0010 0.1006 0.0136 1.4061 0.0000 + 10. Br 0.0002 0.0000 0.0011 0.0004 0.0004 0.0127 0.0117 0.0366 1.0359 + 11. C 0.0022 0.0061 0.0107 0.0045 0.0060 0.0145 0.1096 0.0142 1.4016 + 12. C 0.0181 0.0132 0.9697 0.0088 0.0122 1.3694 0.0140 0.1052 0.0143 + 13. H 0.0189 0.0036 0.8608 0.0029 0.0043 0.0060 0.0001 0.0017 0.0002 + 14. H 0.0002 0.0014 0.0010 0.9096 0.0018 0.0049 0.0002 0.0004 0.0003 + 15. H 0.0019 0.0052 0.0017 0.9092 0.0025 0.0002 0.0001 0.0000 0.0000 + 16. H 0.0001 0.0006 0.0001 0.0027 0.8918 0.0022 0.0074 0.0001 0.0039 + 17. H 0.0002 0.0004 0.0050 0.0018 0.9040 0.0021 0.0031 0.0001 0.0017 + 18. H 0.0001 0.0000 0.0003 0.0001 0.0024 0.0044 0.9061 0.0043 0.0057 + 19. H 0.0000 0.0000 0.0002 0.0002 0.0003 0.0056 0.0047 0.9015 0.0041 + 20. H 0.0003 0.0001 0.0025 0.0001 0.0003 0.0066 0.0002 0.0058 0.0044 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0002 0.0022 0.0181 0.0189 0.0002 0.0019 0.0001 0.0002 0.0001 + 2. C 0.0000 0.0061 0.0132 0.0036 0.0014 0.0052 0.0006 0.0004 0.0000 + 3. C 0.0011 0.0107 0.9697 0.8608 0.0010 0.0017 0.0001 0.0050 0.0003 + 4. C 0.0004 0.0045 0.0088 0.0029 0.9096 0.9092 0.0027 0.0018 0.0001 + 5. C 0.0004 0.0060 0.0122 0.0043 0.0018 0.0025 0.8918 0.9040 0.0024 + 6. C 0.0127 0.0145 1.3694 0.0060 0.0049 0.0002 0.0022 0.0021 0.0044 + 7. C 0.0117 0.1096 0.0140 0.0001 0.0002 0.0001 0.0074 0.0031 0.9061 + 8. C 0.0366 0.0142 0.1052 0.0017 0.0004 0.0000 0.0001 0.0001 0.0043 + 9. C 1.0359 1.4016 0.0143 0.0002 0.0003 0.0000 0.0039 0.0017 0.0057 + 10. Br 0.0000 0.0363 0.0109 0.0000 0.0001 0.0000 0.0006 0.0002 0.0009 + 11. C 0.0363 0.0000 1.4105 0.0027 0.0002 0.0001 0.0001 0.0001 0.0001 + 12. C 0.0109 1.4105 0.0000 0.0030 0.0045 0.0001 0.0086 0.0066 0.0067 + 13. H 0.0000 0.0027 0.0030 0.0000 0.0000 0.0019 0.0002 0.0000 0.0001 + 14. H 0.0001 0.0002 0.0045 0.0000 0.0000 0.0008 0.0014 0.0000 0.0000 + 15. H 0.0000 0.0001 0.0001 0.0019 0.0008 0.0000 0.0059 0.0020 0.0000 + 16. H 0.0006 0.0001 0.0086 0.0002 0.0014 0.0059 0.0000 0.0007 0.0000 + 17. H 0.0002 0.0001 0.0066 0.0000 0.0000 0.0020 0.0007 0.0000 0.0002 + 18. H 0.0009 0.0001 0.0067 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 + 19. H 0.0048 0.0058 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 + 20. H 0.0048 0.8980 0.0050 0.0001 0.0000 0.0000 0.0000 0.0001 0.0003 + + Atom 19 20 + ---- ------ ------ + 1. N 0.0000 0.0003 + 2. C 0.0000 0.0001 + 3. C 0.0002 0.0025 + 4. C 0.0002 0.0001 + 5. C 0.0003 0.0003 + 6. C 0.0056 0.0066 + 7. C 0.0047 0.0002 + 8. C 0.9015 0.0058 + 9. C 0.0041 0.0044 + 10. Br 0.0048 0.0048 + 11. C 0.0058 0.8980 + 12. C 0.0002 0.0050 + 13. H 0.0000 0.0001 + 14. H 0.0000 0.0000 + 15. H 0.0000 0.0000 + 16. H 0.0000 0.0000 + 17. H 0.0000 0.0001 + 18. H 0.0022 0.0003 + 19. H 0.0000 0.0003 + 20. H 0.0003 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. N 3.0194 + 2. C 3.9998 + 3. C 3.9063 + 4. C 3.8585 + 5. C 3.8590 + 6. C 3.9792 + 7. C 3.9284 + 8. C 3.9269 + 9. C 4.0009 + 10. Br 1.1579 + 11. C 3.9230 + 12. C 3.9813 + 13. H 0.9063 + 14. H 0.9268 + 15. H 0.9316 + 16. H 0.9263 + 17. H 0.9284 + 18. H 0.9341 + 19. H 0.9300 + 20. H 0.9289 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0000 1.7087 0.1710 0.1505 0.0315 0.0509 0.0224 0.0384 0.0204 + 2. C 1.7087 0.0000 1.0128 0.1106 0.0292 0.0854 0.0169 0.0543 0.0171 + 3. C 0.1710 1.0128 0.0000 0.9840 0.0780 0.1067 0.0764 0.0214 0.0780 + 4. C 0.1505 0.1106 0.9840 0.0000 1.0007 0.0858 0.0708 0.0233 0.0241 + 5. C 0.0315 0.0292 0.0780 1.0007 0.0000 1.0017 0.1126 0.0806 0.0323 + 6. C 0.0509 0.0854 0.1067 0.0858 1.0017 0.0000 1.1858 0.1092 0.3172 + 7. C 0.0224 0.0169 0.0764 0.0708 0.1126 1.1858 0.0000 1.1947 0.1167 + 8. C 0.0384 0.0543 0.0214 0.0233 0.0806 0.1092 1.1947 0.0000 1.1858 + 9. C 0.0204 0.0171 0.0780 0.0241 0.0323 0.3172 0.1167 1.1858 0.0000 + 10. Br 0.0126 0.0057 0.0330 0.0207 0.0210 0.1129 0.1083 0.1914 1.0178 + 11. C 0.0467 0.0778 0.1033 0.0670 0.0772 0.1204 0.3310 0.1190 1.1839 + 12. C 0.1346 0.1150 0.9847 0.0940 0.1104 1.1702 0.1184 0.3244 0.1195 + 13. H 0.1374 0.0598 0.9278 0.0538 0.0653 0.0772 0.0104 0.0407 0.0125 + 14. H 0.0130 0.0377 0.0313 0.9538 0.0425 0.0698 0.0126 0.0191 0.0172 + 15. H 0.0432 0.0723 0.0413 0.9535 0.0501 0.0129 0.0087 0.0046 0.0040 + 16. H 0.0115 0.0244 0.0100 0.0518 0.9444 0.0467 0.0859 0.0081 0.0624 + 17. H 0.0136 0.0193 0.0709 0.0425 0.9508 0.0456 0.0556 0.0095 0.0417 + 18. H 0.0092 0.0055 0.0184 0.0093 0.0494 0.0663 0.9519 0.0653 0.0756 + 19. H 0.0027 0.0028 0.0142 0.0133 0.0160 0.0751 0.0682 0.9495 0.0644 + 20. H 0.0177 0.0077 0.0497 0.0091 0.0175 0.0810 0.0124 0.0759 0.0665 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0126 0.0467 0.1346 0.1374 0.0130 0.0432 0.0115 0.0136 0.0092 + 2. C 0.0057 0.0778 0.1150 0.0598 0.0377 0.0723 0.0244 0.0193 0.0055 + 3. C 0.0330 0.1033 0.9847 0.9278 0.0313 0.0413 0.0100 0.0709 0.0184 + 4. C 0.0207 0.0670 0.0940 0.0538 0.9538 0.9535 0.0518 0.0425 0.0093 + 5. C 0.0210 0.0772 0.1104 0.0653 0.0425 0.0501 0.9444 0.9508 0.0494 + 6. C 0.1129 0.1204 1.1702 0.0772 0.0698 0.0129 0.0467 0.0456 0.0663 + 7. C 0.1083 0.3310 0.1184 0.0104 0.0126 0.0087 0.0859 0.0556 0.9519 + 8. C 0.1914 0.1190 0.3244 0.0407 0.0191 0.0046 0.0081 0.0095 0.0653 + 9. C 1.0178 1.1839 0.1195 0.0125 0.0172 0.0040 0.0624 0.0417 0.0756 + 10. Br 0.0000 0.1905 0.1046 0.0062 0.0094 0.0021 0.0235 0.0157 0.0307 + 11. C 0.1905 0.0000 1.1876 0.0518 0.0137 0.0075 0.0090 0.0104 0.0106 + 12. C 0.1046 1.1876 0.0000 0.0550 0.0669 0.0111 0.0926 0.0814 0.0820 + 13. H 0.0062 0.0518 0.0550 0.0000 0.0044 0.0437 0.0126 0.0040 0.0104 + 14. H 0.0094 0.0137 0.0669 0.0044 0.0000 0.0282 0.0379 0.0027 0.0055 + 15. H 0.0021 0.0075 0.0111 0.0437 0.0282 0.0000 0.0769 0.0448 0.0010 + 16. H 0.0235 0.0090 0.0926 0.0126 0.0379 0.0769 0.0000 0.0258 0.0063 + 17. H 0.0157 0.0104 0.0814 0.0040 0.0027 0.0448 0.0258 0.0000 0.0129 + 18. H 0.0307 0.0106 0.0820 0.0104 0.0055 0.0010 0.0063 0.0129 0.0000 + 19. H 0.0695 0.0760 0.0142 0.0011 0.0046 0.0012 0.0016 0.0028 0.0473 + 20. H 0.0694 0.9476 0.0710 0.0113 0.0057 0.0007 0.0047 0.0114 0.0164 + + Atom 19 20 + ---- ------ ------ + 1. N 0.0027 0.0177 + 2. C 0.0028 0.0077 + 3. C 0.0142 0.0497 + 4. C 0.0133 0.0091 + 5. C 0.0160 0.0175 + 6. C 0.0751 0.0810 + 7. C 0.0682 0.0124 + 8. C 0.9495 0.0759 + 9. C 0.0644 0.0665 + 10. Br 0.0695 0.0694 + 11. C 0.0760 0.9476 + 12. C 0.0142 0.0710 + 13. H 0.0011 0.0113 + 14. H 0.0046 0.0057 + 15. H 0.0012 0.0007 + 16. H 0.0016 0.0047 + 17. H 0.0028 0.0114 + 18. H 0.0473 0.0164 + 19. H 0.0000 0.0181 + 20. H 0.0181 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 106.50545 3.49455 25 23 0 7 3 3 + 2 2 1.68 107.11728 2.88272 25 24 0 6 2 3 + 3 2 1.67 107.76727 2.23273 25 25 0 5 1 3 + 4 2 1.66 107.76727 2.23273 25 25 0 5 1 3 + 5 2 1.64 108.41734 1.58266 25 26 0 4 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99703 ( 99.994% of 50) + Valence Lewis 58.42031 ( 97.367% of 60) + ================== ============================= + Total Lewis 108.41734 ( 98.561% of 110) + ----------------------------------------------------- + Valence non-Lewis 1.46645 ( 1.333% of 110) + Rydberg non-Lewis 0.11622 ( 0.106% of 110) + ================== ============================= + Total non-Lewis 1.58266 ( 1.439% of 110) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99992) CR ( 1) N 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 + 2. (1.99987) 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 + 3. (1.99974) 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 + 4. (1.99976) 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 + 5. (1.99976) 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 + 6. (1.99991) 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 + 7. (1.99984) 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 + 8. (1.99986) 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 + 9. (1.99989) 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 + 10. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 11. (2.00000) CR ( 2)Br 10 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 + 12. (1.99999) CR ( 3)Br 10 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 + 13. (2.00000) CR ( 4)Br 10 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 + 14. (1.99999) CR ( 5)Br 10 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 + 15. (2.00000) CR ( 6)Br 10 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 + 16. (1.99999) CR ( 7)Br 10 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 + 17. (2.00000) CR ( 8)Br 10 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 + 18. (2.00000) CR ( 9)Br 10 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 + 19. (1.99959) CR (10)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99986) CR (11)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 + 21. (1.99996) CR (12)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 + 22. (1.99955) CR (13)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 + 23. (1.99981) CR (14)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 + 24. (1.99984) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99988) CR ( 1) C 12 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 26. (1.97409) LP ( 1) N 1 s( 52.79%)p 0.89( 47.14%)d 0.00( 0.07%) + 0.0000 0.7259 -0.0303 -0.2061 0.0051 + -0.4277 0.0104 -0.4958 0.0119 -0.0084 + -0.0096 -0.0202 0.0067 -0.0073 + 27. (1.99724) LP ( 1)Br 10 s( 87.39%)p 0.14( 12.61%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9348 -0.0096 + 0.0000 0.0000 0.3327 0.0129 0.0000 + 0.0000 -0.1225 -0.0049 0.0000 0.0000 + 0.0163 0.0005 0.0000 0.0026 0.0000 + -0.0005 0.0000 -0.0007 0.0000 -0.0029 + 0.0000 0.0012 + 28. (1.98145) LP ( 2)Br 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0007 -0.0001 + 0.0000 0.0000 -0.3396 0.0056 0.0000 + 0.0000 -0.8694 0.0141 0.0000 0.0000 + 0.3583 -0.0059 0.0000 0.0104 0.0000 + -0.0049 0.0000 0.0022 0.0000 0.0094 + 0.0000 -0.0003 + 29. (1.94441) LP ( 3)Br 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0013 0.0003 + 0.0000 0.0000 -0.0868 0.0012 0.0000 + 0.0000 -0.3504 0.0049 0.0000 0.0000 + -0.9323 0.0131 0.0000 0.0049 0.0000 + 0.0145 0.0000 -0.0053 0.0000 0.0034 + 0.0000 0.0009 + 30. (1.99595) BD ( 1) N 1- C 2 + ( 58.44%) 0.7644* N 1 s( 47.44%)p 1.10( 52.22%)d 0.01( 0.34%) + 0.0000 0.6864 0.0567 0.2490 0.0035 + 0.4573 0.0065 0.5009 0.0074 0.0203 + 0.0230 0.0453 -0.0150 0.0149 + ( 41.56%) 0.6447* C 2 s( 46.83%)p 1.14( 53.17%) + 0.0000 0.6823 -0.0526 -0.1822 -0.0268 + -0.4455 -0.0551 -0.5406 -0.0631 + 31. (1.99012) BD ( 2) N 1- C 2 + ( 53.44%) 0.7310* N 1 s( 0.01%)p99.99( 99.59%)d27.65( 0.40%) + 0.0000 0.0118 0.0021 0.0562 0.0005 + -0.7575 -0.0051 0.6472 0.0046 -0.0119 + 0.0147 -0.0087 0.0310 0.0508 + ( 46.56%) 0.6824* C 2 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0066 -0.0047 0.0487 -0.0014 + -0.7744 0.0175 0.6304 -0.0130 + 32. (1.98804) BD ( 3) N 1- C 2 + ( 53.52%) 0.7316* N 1 s( 0.06%)p99.99( 99.54%)d 6.82( 0.40%) + 0.0000 0.0241 0.0021 -0.9423 -0.0064 + 0.1698 0.0013 0.2802 0.0020 -0.0341 + -0.0378 0.0190 -0.0244 0.0212 + ( 46.48%) 0.6818* C 2 s( 0.05%)p99.99( 99.95%) + 0.0000 0.0232 -0.0002 -0.9604 0.0200 + 0.1360 -0.0053 0.2412 -0.0064 + 33. (1.98111) BD ( 1) C 2- C 3 + ( 48.65%) 0.6975* C 2 s( 52.93%)p 0.89( 47.07%) + 0.0000 0.7265 0.0398 0.2029 -0.0074 + 0.4244 -0.0216 0.4987 -0.0120 + ( 51.35%) 0.7166* C 3 s( 24.61%)p 3.06( 75.39%) + 0.0000 0.4960 0.0086 -0.2542 -0.0092 + -0.5420 -0.0244 -0.6284 -0.0048 + 34. (1.96635) BD ( 1) C 3- C 4 + ( 52.69%) 0.7259* C 3 s( 24.71%)p 3.05( 75.29%) + 0.0000 0.4970 -0.0091 -0.5905 -0.0039 + 0.6288 -0.0168 0.0892 0.0225 + ( 47.31%) 0.6878* C 4 s( 24.28%)p 3.12( 75.72%) + 0.0000 0.4927 0.0022 0.5169 -0.0075 + -0.6960 -0.0206 -0.0712 0.0108 + 35. (1.96182) BD ( 1) C 3- C 12 + ( 51.19%) 0.7154* C 3 s( 25.86%)p 2.87( 74.14%) + 0.0000 0.5085 -0.0005 0.7630 0.0152 + 0.3429 -0.0061 -0.2031 0.0132 + ( 48.81%) 0.6987* C 12 s( 29.65%)p 2.37( 70.35%) + 0.0000 0.5444 -0.0094 -0.6730 0.0283 + -0.4464 -0.0084 0.2244 0.0045 + 36. (1.96549) BD ( 1) C 3- H 13 + ( 65.42%) 0.8088* C 3 s( 24.80%)p 3.03( 75.20%) + 0.0000 0.4980 0.0029 0.0639 -0.0036 + -0.4385 0.0109 0.7452 -0.0135 + ( 34.58%) 0.5880* H 13 s(100.00%) + 1.0000 0.0024 + 37. (1.98490) BD ( 1) C 4- C 5 + ( 50.00%) 0.7071* C 4 s( 25.79%)p 2.88( 74.21%) + 0.0000 0.5079 0.0005 0.2715 -0.0195 + 0.6158 0.0162 -0.5371 -0.0038 + ( 50.00%) 0.7071* C 5 s( 24.97%)p 3.01( 75.03%) + 0.0000 0.4997 0.0001 -0.3611 -0.0205 + -0.5818 0.0112 0.5300 0.0047 + 38. (1.98949) BD ( 1) C 4- H 14 + ( 63.71%) 0.7982* C 4 s( 25.80%)p 2.88( 74.20%) + 0.0000 0.5080 0.0033 -0.8107 0.0057 + -0.2235 0.0081 -0.1859 0.0123 + ( 36.29%) 0.6024* H 14 s(100.00%) + 1.0000 0.0009 + 39. (1.98535) BD ( 1) C 4- H 15 + ( 63.34%) 0.7958* C 4 s( 24.08%)p 3.15( 75.92%) + 0.0000 0.4907 -0.0049 0.0387 -0.0180 + 0.2925 -0.0024 0.8196 -0.0047 + ( 36.66%) 0.6055* H 15 s(100.00%) + 1.0000 0.0014 + 40. (1.97739) BD ( 1) C 5- C 6 + ( 49.11%) 0.7008* C 5 s( 26.21%)p 2.82( 73.79%) + 0.0000 0.5118 0.0091 0.8497 0.0205 + -0.1191 0.0105 -0.0337 -0.0071 + ( 50.89%) 0.7134* C 6 s( 30.93%)p 2.23( 69.07%) + 0.0000 0.5561 -0.0092 -0.7955 0.0241 + 0.2374 0.0192 -0.0185 -0.0123 + 41. (1.97602) BD ( 1) C 5- H 16 + ( 63.77%) 0.7986* C 5 s( 23.85%)p 3.19( 76.15%) + 0.0000 0.4883 -0.0059 -0.3393 -0.0027 + -0.0966 0.0137 -0.7980 0.0083 + ( 36.23%) 0.6019* H 16 s(100.00%) + 1.0000 0.0022 + 42. (1.98365) BD ( 1) C 5- H 17 + ( 63.55%) 0.7972* C 5 s( 24.97%)p 3.00( 75.03%) + 0.0000 0.4997 0.0001 -0.1777 -0.0046 + 0.7985 -0.0096 0.2844 -0.0105 + ( 36.45%) 0.6037* H 17 s(100.00%) + 1.0000 0.0012 + 43. (1.97532) BD ( 1) C 6- C 7 + ( 51.19%) 0.7154* C 6 s( 36.44%)p 1.74( 63.56%) + 0.0000 0.6036 0.0124 0.5750 -0.0101 + 0.4932 0.0203 -0.2471 -0.0065 + ( 48.81%) 0.6987* C 7 s( 35.50%)p 1.82( 64.50%) + 0.0000 0.5957 0.0115 -0.6299 -0.0333 + -0.4418 0.0061 0.2278 0.0011 + 44. (1.64739) BD ( 2) C 6- C 7 + ( 49.58%) 0.7041* C 6 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0061 -0.0044 0.0887 0.0006 + 0.3553 0.0003 0.9305 -0.0012 + ( 50.42%) 0.7101* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0014 -0.0009 0.0908 -0.0012 + 0.3527 -0.0018 0.9313 -0.0065 + 45. (1.96705) BD ( 1) C 6- C 12 + ( 49.74%) 0.7053* C 6 s( 32.59%)p 2.07( 67.41%) + 0.0000 0.5709 -0.0016 0.1666 0.0032 + -0.7573 -0.0096 0.2696 0.0028 + ( 50.26%) 0.7089* C 12 s( 33.57%)p 1.98( 66.43%) + 0.0000 0.5794 -0.0016 -0.1248 0.0015 + 0.7583 0.0099 -0.2714 -0.0036 + 46. (1.97351) BD ( 1) C 7- C 8 + ( 49.88%) 0.7063* C 7 s( 35.12%)p 1.85( 64.88%) + 0.0000 0.5926 0.0065 0.7579 0.0278 + -0.2692 0.0195 0.0272 -0.0103 + ( 50.12%) 0.7079* C 8 s( 35.64%)p 1.81( 64.36%) + 0.0000 0.5970 0.0057 -0.7426 -0.0075 + 0.2986 0.0325 -0.0407 -0.0115 + 47. (1.98271) BD ( 1) C 7- H 18 + ( 63.02%) 0.7938* C 7 s( 29.41%)p 2.40( 70.59%) + 0.0000 0.5422 -0.0128 -0.1365 0.0059 + 0.7790 -0.0213 -0.2825 0.0072 + ( 36.98%) 0.6081* H 18 s(100.00%) + 1.0000 0.0020 + 48. (1.98079) BD ( 1) C 8- C 9 + ( 49.02%) 0.7001* C 8 s( 34.87%)p 1.87( 65.13%) + 0.0000 0.5903 0.0138 0.1598 0.0342 + -0.7444 -0.0155 0.2651 0.0024 + ( 50.98%) 0.7140* C 9 s( 38.80%)p 1.58( 61.20%) + 0.0000 0.6229 0.0048 -0.0768 0.0133 + 0.7312 0.0256 -0.2656 -0.0110 + 49. (1.68076) BD ( 2) C 8- C 9 + ( 47.16%) 0.6867* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0012 0.0005 -0.0888 0.0002 + -0.3502 0.0016 -0.9324 0.0041 + ( 52.84%) 0.7269* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0019 0.0007 -0.0886 -0.0008 + -0.3497 -0.0017 -0.9327 -0.0043 + 50. (1.98218) BD ( 1) C 8- H 19 + ( 63.47%) 0.7967* C 8 s( 29.52%)p 2.39( 70.48%) + 0.0000 0.5432 -0.0140 0.6431 -0.0202 + 0.4819 -0.0109 -0.2415 0.0059 + ( 36.53%) 0.6044* H 19 s(100.00%) + 1.0000 0.0025 + 51. (1.98739) BD ( 1) C 9-Br 10 + ( 50.53%) 0.7109* C 9 s( 22.56%)p 3.43( 77.44%) + 0.0000 0.4749 -0.0090 0.8234 -0.0442 + -0.3045 0.0166 0.0369 -0.0022 + ( 49.47%) 0.7033*Br 10 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3543 0.0516 + 0.0000 0.0000 -0.8696 -0.0519 0.0000 + 0.0000 0.3234 0.0193 0.0000 0.0000 + -0.0400 -0.0024 0.0000 -0.0450 0.0000 + 0.0054 0.0000 -0.0017 0.0000 0.0520 + 0.0000 -0.0392 + 52. (1.97873) BD ( 1) C 9- C 11 + ( 50.67%) 0.7118* C 9 s( 38.61%)p 1.59( 61.39%) + 0.0000 0.6214 0.0040 -0.5533 -0.0066 + -0.4988 -0.0273 0.2409 0.0108 + ( 49.33%) 0.7024* C 11 s( 34.76%)p 1.88( 65.24%) + 0.0000 0.5894 0.0124 0.6317 0.0360 + 0.4469 -0.0147 -0.2283 0.0015 + 53. (1.97002) BD ( 1) C 11- C 12 + ( 48.97%) 0.6998* C 11 s( 35.62%)p 1.81( 64.38%) + 0.0000 0.5967 0.0096 -0.7552 -0.0288 + 0.2674 -0.0154 -0.0286 0.0088 + ( 51.03%) 0.7144* C 12 s( 36.76%)p 1.72( 63.24%) + 0.0000 0.6062 0.0125 0.7226 -0.0004 + -0.3289 -0.0179 0.0421 0.0083 + 54. (1.67042) BD ( 2) C 11- C 12 + ( 48.98%) 0.6998* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0041 -0.0018 0.0899 -0.0011 + 0.3448 -0.0027 0.9343 -0.0048 + ( 51.02%) 0.7143* C 12 s( 0.01%)p99.99( 99.99%) + 0.0000 0.0101 -0.0029 0.0929 -0.0006 + 0.3422 -0.0018 0.9350 -0.0012 + 55. (1.98117) BD ( 1) C 11- H 20 + ( 63.60%) 0.7975* C 11 s( 29.66%)p 2.37( 70.34%) + 0.0000 0.5444 -0.0145 0.1431 -0.0040 + -0.7800 0.0235 0.2717 -0.0088 + ( 36.40%) 0.6034* H 20 s(100.00%) + 1.0000 0.0028 + ---------------- non-Lewis ---------------------------------------------------- + 56. (0.00927) BD*( 1) N 1- C 2 + ( 41.56%) 0.6447* N 1 s( 47.44%)p 1.10( 52.22%)d 0.01( 0.34%) + 0.0000 -0.6864 -0.0567 -0.2490 -0.0035 + -0.4573 -0.0065 -0.5009 -0.0074 -0.0203 + -0.0230 -0.0453 0.0150 -0.0149 + ( 58.44%) -0.7644* C 2 s( 46.83%)p 1.14( 53.17%) + 0.0000 -0.6823 0.0526 0.1822 0.0268 + 0.4455 0.0551 0.5406 0.0631 + 57. (0.02511) BD*( 2) N 1- C 2 + ( 46.56%) 0.6824* N 1 s( 0.01%)p99.99( 99.59%)d27.65( 0.40%) + 0.0000 0.0118 0.0021 0.0562 0.0005 + -0.7575 -0.0051 0.6472 0.0046 -0.0119 + 0.0147 -0.0087 0.0310 0.0508 + ( 53.44%) -0.7310* C 2 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0066 -0.0047 0.0487 -0.0014 + -0.7744 0.0175 0.6304 -0.0130 + 58. (0.02678) BD*( 3) N 1- C 2 + ( 46.48%) 0.6818* N 1 s( 0.06%)p99.99( 99.54%)d 6.82( 0.40%) + 0.0000 -0.0241 -0.0021 0.9423 0.0064 + -0.1698 -0.0013 -0.2802 -0.0020 0.0341 + 0.0378 -0.0190 0.0244 -0.0212 + ( 53.52%) -0.7316* C 2 s( 0.05%)p99.99( 99.95%) + 0.0000 -0.0232 0.0002 0.9604 -0.0200 + -0.1360 0.0053 -0.2412 0.0064 + 59. (0.02923) BD*( 1) C 2- C 3 + ( 51.35%) 0.7166* C 2 s( 52.93%)p 0.89( 47.07%) + 0.0000 0.7265 0.0398 0.2029 -0.0074 + 0.4244 -0.0216 0.4987 -0.0120 + ( 48.65%) -0.6975* C 3 s( 24.61%)p 3.06( 75.39%) + 0.0000 0.4960 0.0086 -0.2542 -0.0092 + -0.5420 -0.0244 -0.6284 -0.0048 + 60. (0.01753) BD*( 1) C 3- C 4 + ( 47.31%) 0.6878* C 3 s( 24.71%)p 3.05( 75.29%) + 0.0000 -0.4970 0.0091 0.5905 0.0039 + -0.6288 0.0168 -0.0892 -0.0225 + ( 52.69%) -0.7259* C 4 s( 24.28%)p 3.12( 75.72%) + 0.0000 -0.4927 -0.0022 -0.5169 0.0075 + 0.6960 0.0206 0.0712 -0.0108 + 61. (0.02872) BD*( 1) C 3- C 12 + ( 48.81%) 0.6987* C 3 s( 25.86%)p 2.87( 74.14%) + 0.0000 -0.5085 0.0005 -0.7630 -0.0152 + -0.3429 0.0061 0.2031 -0.0132 + ( 51.19%) -0.7154* C 12 s( 29.65%)p 2.37( 70.35%) + 0.0000 -0.5444 0.0094 0.6730 -0.0283 + 0.4464 0.0084 -0.2244 -0.0045 + 62. (0.01573) BD*( 1) C 3- H 13 + ( 34.58%) 0.5880* C 3 s( 24.80%)p 3.03( 75.20%) + 0.0000 -0.4980 -0.0029 -0.0639 0.0036 + 0.4385 -0.0109 -0.7452 0.0135 + ( 65.42%) -0.8088* H 13 s(100.00%) + -1.0000 -0.0024 + 63. (0.00839) BD*( 1) C 4- C 5 + ( 50.00%) 0.7071* C 4 s( 25.79%)p 2.88( 74.21%) + 0.0000 0.5079 0.0005 0.2715 -0.0195 + 0.6158 0.0162 -0.5371 -0.0038 + ( 50.00%) -0.7071* C 5 s( 24.97%)p 3.01( 75.03%) + 0.0000 0.4997 0.0001 -0.3611 -0.0205 + -0.5818 0.0112 0.5300 0.0047 + 64. (0.00652) BD*( 1) C 4- H 14 + ( 36.29%) 0.6024* C 4 s( 25.80%)p 2.88( 74.20%) + 0.0000 -0.5080 -0.0033 0.8107 -0.0057 + 0.2235 -0.0081 0.1859 -0.0123 + ( 63.71%) -0.7982* H 14 s(100.00%) + -1.0000 -0.0009 + 65. (0.00752) BD*( 1) C 4- H 15 + ( 36.66%) 0.6055* C 4 s( 24.08%)p 3.15( 75.92%) + 0.0000 -0.4907 0.0049 -0.0387 0.0180 + -0.2925 0.0024 -0.8196 0.0047 + ( 63.34%) -0.7958* H 15 s(100.00%) + -1.0000 -0.0014 + 66. (0.02001) BD*( 1) C 5- C 6 + ( 50.89%) 0.7134* C 5 s( 26.21%)p 2.82( 73.79%) + 0.0000 -0.5118 -0.0091 -0.8497 -0.0205 + 0.1191 -0.0105 0.0337 0.0071 + ( 49.11%) -0.7008* C 6 s( 30.93%)p 2.23( 69.07%) + 0.0000 -0.5561 0.0092 0.7955 -0.0241 + -0.2374 -0.0192 0.0185 0.0123 + 67. (0.01218) BD*( 1) C 5- H 16 + ( 36.23%) 0.6019* C 5 s( 23.85%)p 3.19( 76.15%) + 0.0000 -0.4883 0.0059 0.3393 0.0027 + 0.0966 -0.0137 0.7980 -0.0083 + ( 63.77%) -0.7986* H 16 s(100.00%) + -1.0000 -0.0022 + 68. (0.00883) BD*( 1) C 5- H 17 + ( 36.45%) 0.6037* C 5 s( 24.97%)p 3.00( 75.03%) + 0.0000 -0.4997 -0.0001 0.1777 0.0046 + -0.7985 0.0096 -0.2844 0.0105 + ( 63.55%) -0.7972* H 17 s(100.00%) + -1.0000 -0.0012 + 69. (0.02170) BD*( 1) C 6- C 7 + ( 48.81%) 0.6987* C 6 s( 36.44%)p 1.74( 63.56%) + 0.0000 -0.6036 -0.0124 -0.5750 0.0101 + -0.4932 -0.0203 0.2471 0.0065 + ( 51.19%) -0.7154* C 7 s( 35.50%)p 1.82( 64.50%) + 0.0000 -0.5957 -0.0115 0.6299 0.0333 + 0.4418 -0.0061 -0.2278 -0.0011 + 70. (0.33608) BD*( 2) C 6- C 7 + ( 50.42%) 0.7101* C 6 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0061 -0.0044 0.0887 0.0006 + 0.3553 0.0003 0.9305 -0.0012 + ( 49.58%) -0.7041* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0014 -0.0009 0.0908 -0.0012 + 0.3527 -0.0018 0.9313 -0.0065 + 71. (0.02657) BD*( 1) C 6- C 12 + ( 50.26%) 0.7089* C 6 s( 32.59%)p 2.07( 67.41%) + 0.0000 -0.5709 0.0016 -0.1666 -0.0032 + 0.7573 0.0096 -0.2696 -0.0028 + ( 49.74%) -0.7053* C 12 s( 33.57%)p 1.98( 66.43%) + 0.0000 -0.5794 0.0016 0.1248 -0.0015 + -0.7583 -0.0099 0.2714 0.0036 + 72. (0.01542) BD*( 1) C 7- C 8 + ( 50.12%) 0.7079* C 7 s( 35.12%)p 1.85( 64.88%) + 0.0000 -0.5926 -0.0065 -0.7579 -0.0278 + 0.2692 -0.0195 -0.0272 0.0103 + ( 49.88%) -0.7063* C 8 s( 35.64%)p 1.81( 64.36%) + 0.0000 -0.5970 -0.0057 0.7426 0.0075 + -0.2986 -0.0325 0.0407 0.0115 + 73. (0.01130) BD*( 1) C 7- H 18 + ( 36.98%) 0.6081* C 7 s( 29.41%)p 2.40( 70.59%) + 0.0000 -0.5422 0.0128 0.1365 -0.0059 + -0.7790 0.0213 0.2825 -0.0072 + ( 63.02%) -0.7938* H 18 s(100.00%) + -1.0000 -0.0020 + 74. (0.02182) BD*( 1) C 8- C 9 + ( 50.98%) 0.7140* C 8 s( 34.87%)p 1.87( 65.13%) + 0.0000 -0.5903 -0.0138 -0.1598 -0.0342 + 0.7444 0.0155 -0.2651 -0.0024 + ( 49.02%) -0.7001* C 9 s( 38.80%)p 1.58( 61.20%) + 0.0000 -0.6229 -0.0048 0.0768 -0.0133 + -0.7312 -0.0256 0.2656 0.0110 + 75. (0.38333) BD*( 2) C 8- C 9 + ( 52.84%) 0.7269* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0012 -0.0005 0.0888 -0.0002 + 0.3502 -0.0016 0.9324 -0.0041 + ( 47.16%) -0.6867* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0019 -0.0007 0.0886 0.0008 + 0.3497 0.0017 0.9327 0.0043 + 76. (0.01079) BD*( 1) C 8- H 19 + ( 36.53%) 0.6044* C 8 s( 29.52%)p 2.39( 70.48%) + 0.0000 -0.5432 0.0140 -0.6431 0.0202 + -0.4819 0.0109 0.2415 -0.0059 + ( 63.47%) -0.7967* H 19 s(100.00%) + -1.0000 -0.0025 + 77. (0.02365) BD*( 1) C 9-Br 10 + ( 49.47%) 0.7033* C 9 s( 22.56%)p 3.43( 77.44%) + 0.0000 0.4749 -0.0090 0.8234 -0.0442 + -0.3045 0.0166 0.0369 -0.0022 + ( 50.53%) -0.7109*Br 10 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3543 0.0516 + 0.0000 0.0000 -0.8696 -0.0519 0.0000 + 0.0000 0.3234 0.0193 0.0000 0.0000 + -0.0400 -0.0024 0.0000 -0.0450 0.0000 + 0.0054 0.0000 -0.0017 0.0000 0.0520 + 0.0000 -0.0392 + 78. (0.02160) BD*( 1) C 9- C 11 + ( 49.33%) 0.7024* C 9 s( 38.61%)p 1.59( 61.39%) + 0.0000 0.6214 0.0040 -0.5533 -0.0066 + -0.4988 -0.0273 0.2409 0.0108 + ( 50.67%) -0.7118* C 11 s( 34.76%)p 1.88( 65.24%) + 0.0000 0.5894 0.0124 0.6317 0.0360 + 0.4469 -0.0147 -0.2283 0.0015 + 79. (0.02284) BD*( 1) C 11- C 12 + ( 51.03%) 0.7144* C 11 s( 35.62%)p 1.81( 64.38%) + 0.0000 0.5967 0.0096 -0.7552 -0.0288 + 0.2674 -0.0154 -0.0286 0.0088 + ( 48.97%) -0.6998* C 12 s( 36.76%)p 1.72( 63.24%) + 0.0000 0.6062 0.0125 0.7226 -0.0004 + -0.3289 -0.0179 0.0421 0.0083 + 80. (0.34341) BD*( 2) C 11- C 12 + ( 51.02%) 0.7143* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0041 0.0018 -0.0899 0.0011 + -0.3448 0.0027 -0.9343 0.0048 + ( 48.98%) -0.6998* C 12 s( 0.01%)p99.99( 99.99%) + 0.0000 -0.0101 0.0029 -0.0929 0.0006 + -0.3422 0.0018 -0.9350 0.0012 + 81. (0.01210) BD*( 1) C 11- H 20 + ( 36.40%) 0.6034* C 11 s( 29.66%)p 2.37( 70.34%) + 0.0000 -0.5444 0.0145 -0.1431 0.0040 + 0.7800 -0.0235 -0.2717 0.0088 + ( 63.60%) -0.7975* H 20 s(100.00%) + -1.0000 -0.0028 + 82. (0.00423) RY ( 1) N 1 s( 79.59%)p 0.25( 20.07%)d 0.00( 0.34%) + 0.0000 -0.0250 0.8918 -0.0171 0.1420 + -0.0356 0.2435 -0.0415 0.3434 0.0205 + 0.0145 0.0470 -0.0240 0.0006 + 83. (0.00006) RY ( 2) N 1 s( 3.68%)p15.57( 57.32%)d10.59( 39.00%) + 84. (0.00003) RY ( 3) N 1 s( 0.73%)p62.27( 45.27%)d74.28( 54.00%) + 85. (0.00002) RY ( 4) N 1 s( 12.01%)p 4.38( 52.65%)d 2.94( 35.33%) + 86. (0.00002) RY ( 5) N 1 s( 3.28%)p 5.24( 17.19%)d24.26( 79.53%) + 87. (0.00001) RY ( 6) N 1 s( 0.37%)p99.99( 53.32%)d99.99( 46.31%) + 88. (0.00001) RY ( 7) N 1 s( 0.00%)p 1.00( 55.24%)d 0.81( 44.75%) + 89. (0.00000) RY ( 8) N 1 s( 0.01%)p 1.00( 0.05%)d99.99( 99.95%) + 90. (0.00000) RY ( 9) N 1 s( 0.02%)p16.77( 0.40%)d99.99( 99.57%) + 91. (0.01571) RY ( 1) C 2 s( 13.42%)p 6.45( 86.58%) + 0.0000 0.0753 0.3585 -0.0184 0.2865 + -0.0422 0.5671 -0.0498 0.6765 + 92. (0.00365) RY ( 2) C 2 s( 49.74%)p 1.01( 50.26%) + 0.0000 -0.0211 0.7050 -0.0060 0.0671 + -0.0367 -0.6838 -0.0165 0.1699 + 93. (0.00185) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0011 -0.0007 0.0204 0.9225 + 0.0008 -0.0059 -0.0062 -0.3853 + 94. (0.00128) RY ( 4) C 2 s( 37.02%)p 1.70( 62.98%) + 0.0000 -0.0084 0.6084 -0.0112 -0.2474 + -0.0049 0.4550 -0.0260 -0.6006 + 95. (0.00251) RY ( 1) C 3 s( 7.62%)p12.13( 92.38%) + 0.0000 -0.0182 0.2754 0.0087 0.1442 + -0.0049 -0.9441 0.0239 0.1050 + 96. (0.00189) RY ( 2) C 3 s( 9.76%)p 9.24( 90.24%) + 0.0000 0.0052 0.3124 0.0056 -0.4949 + 0.0300 -0.0745 -0.0034 -0.8068 + 97. (0.00110) RY ( 3) C 3 s( 24.15%)p 3.14( 75.85%) + 0.0000 0.0069 0.4914 -0.0176 0.7812 + 0.0079 0.2277 -0.0055 -0.3097 + 98. (0.00039) RY ( 4) C 3 s( 58.49%)p 0.71( 41.51%) + 0.0000 -0.0011 0.7648 0.0020 -0.3516 + -0.0001 0.2241 0.0015 0.4911 + 99. (0.00260) RY ( 1) C 4 s( 2.44%)p40.03( 97.56%) + 0.0000 0.0090 0.1559 0.0185 0.7064 + 0.0100 0.3719 0.0110 0.5812 + 100. (0.00086) RY ( 2) C 4 s( 1.09%)p90.45( 98.91%) + 0.0000 -0.0168 0.1032 -0.0062 -0.5700 + 0.0081 -0.1963 -0.0005 0.7909 + 101. (0.00061) RY ( 3) C 4 s( 89.08%)p 0.12( 10.92%) + 0.0000 0.0021 0.9438 -0.0021 0.0650 + 0.0083 -0.2881 0.0013 -0.1479 + 102. (0.00042) RY ( 4) C 4 s( 7.43%)p12.46( 92.57%) + 0.0000 -0.0082 0.2724 0.0049 -0.4137 + -0.0250 0.8599 0.0080 -0.1202 + 103. (0.00233) RY ( 1) C 5 s( 0.91%)p99.99( 99.09%) + 0.0000 0.0120 0.0947 0.0029 -0.0996 + -0.0169 -0.9861 -0.0101 -0.0909 + 104. (0.00113) RY ( 2) C 5 s( 23.09%)p 3.33( 76.91%) + 0.0000 0.0023 0.4805 -0.0285 0.8722 + -0.0065 -0.0347 0.0064 -0.0790 + 105. (0.00090) RY ( 3) C 5 s( 15.41%)p 5.49( 84.59%) + 0.0000 -0.0057 0.3925 -0.0039 -0.2885 + -0.0052 0.1463 -0.0095 -0.8609 + 106. (0.00019) RY ( 4) C 5 s( 60.60%)p 0.65( 39.40%) + 0.0000 -0.0024 0.7784 0.0067 -0.3811 + 0.0093 0.0676 -0.0036 0.4941 + 107. (0.00420) RY ( 1) C 6 s( 1.24%)p79.96( 98.76%) + 0.0000 -0.0110 0.1106 0.0235 0.9873 + -0.0010 0.0560 -0.0021 -0.0959 + 108. (0.00341) RY ( 2) C 6 s( 4.62%)p20.66( 95.38%) + 0.0000 0.0182 0.2141 -0.0085 0.0642 + 0.0223 -0.8973 -0.0061 0.3794 + 109. (0.00132) RY ( 3) C 6 s( 29.70%)p 2.37( 70.30%) + 0.0000 -0.0016 0.5450 -0.0103 -0.0156 + -0.0053 0.4324 0.0063 0.7181 + 110. (0.00070) RY ( 4) C 6 s( 64.47%)p 0.55( 35.53%) + 0.0000 -0.0040 0.8029 -0.0111 -0.1421 + -0.0067 -0.0621 0.0068 -0.5754 + 111. (0.00475) RY ( 1) C 7 s( 0.63%)p99.99( 99.37%) + 0.0000 0.0036 0.0794 0.0087 0.1769 + -0.0258 -0.9263 0.0097 0.3218 + 112. (0.00343) RY ( 2) C 7 s( 1.60%)p61.62( 98.40%) + 0.0000 0.0001 0.1264 0.0433 -0.9729 + 0.0093 -0.1264 -0.0082 0.1396 + 113. (0.00036) RY ( 3) C 7 s( 97.31%)p 0.03( 2.69%) + 0.0000 -0.0041 0.9864 -0.0056 0.1042 + 0.0180 0.0672 -0.0058 -0.1056 + 114. (0.00019) RY ( 4) C 7 s( 0.43%)p99.99( 99.57%) + 0.0000 -0.0001 0.0656 0.0006 0.0969 + 0.0036 0.3473 0.0060 0.9304 + 115. (0.00537) RY ( 1) C 8 s( 0.74%)p99.99( 99.26%) + 0.0000 0.0060 0.0856 -0.0157 -0.9020 + -0.0261 -0.3593 0.0116 0.2213 + 116. (0.00338) RY ( 2) C 8 s( 0.29%)p99.99( 99.71%) + 0.0000 0.0022 0.0540 -0.0312 0.4172 + 0.0309 -0.8600 -0.0087 0.2852 + 117. (0.00044) RY ( 3) C 8 s( 98.89%)p 0.01( 1.11%) + 0.0000 -0.0046 0.9944 0.0142 0.0561 + 0.0162 0.0850 -0.0068 -0.0145 + 118. (0.00033) RY ( 4) C 8 s( 0.05%)p99.99( 99.95%) + 0.0000 -0.0002 0.0213 -0.0003 -0.0872 + -0.0011 -0.3501 -0.0043 -0.9324 + 119. (0.00652) RY ( 1) C 9 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0019 0.0174 -0.0169 0.2783 + -0.0364 0.8894 0.0150 -0.3597 + 120. (0.00511) RY ( 2) C 9 s( 0.92%)p99.99( 99.08%) + 0.0000 -0.0182 0.0941 -0.0391 -0.9513 + 0.0169 0.2895 -0.0022 -0.0154 + 121. (0.00079) RY ( 3) C 9 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0003 0.0169 0.0000 0.0924 + -0.0017 0.3480 -0.0043 0.9328 + 122. (0.00034) RY ( 4) C 9 s( 99.04%)p 0.01( 0.96%) + 0.0000 0.0005 0.9952 0.0141 0.0831 + -0.0050 -0.0487 0.0014 -0.0082 + 123. (0.00203) RY ( 1)Br 10 s( 0.00%)p 1.00( 17.72%)d 4.64( 82.28%) + 0.0000 0.0000 0.0000 0.0001 0.0020 + 0.0000 0.0000 -0.0009 0.0370 0.0000 + 0.0000 -0.0032 0.1500 0.0000 0.0000 + -0.0085 0.3915 0.0000 -0.2669 0.0000 + -0.7955 0.0000 0.2810 0.0000 -0.1901 + 0.0000 -0.0610 + 124. (0.00096) RY ( 2)Br 10 s( 0.00%)p 1.00( 82.37%)d 0.21( 17.63%) + 0.0000 0.0000 0.0000 0.0004 0.0043 + 0.0000 0.0000 -0.0038 -0.3086 0.0000 + 0.0000 -0.0070 -0.7886 0.0000 0.0000 + 0.0030 0.3263 0.0000 0.3005 0.0000 + -0.1386 0.0000 0.0678 0.0000 0.2493 + 0.0000 -0.0036 + 125. (0.00060) RY ( 3)Br 10 s( 22.70%)p 1.67( 37.99%)d 1.73( 39.31%) + 0.0000 0.0000 0.0000 0.0066 0.4764 + 0.0000 0.0000 0.0116 -0.5743 0.0000 + 0.0000 -0.0044 0.2212 0.0000 0.0000 + 0.0007 -0.0322 0.0000 0.3612 0.0000 + -0.0481 0.0000 -0.0245 0.0000 -0.4289 + 0.0000 0.2752 + 126. (0.00024) RY ( 4)Br 10 s( 3.48%)p11.06( 38.48%)d16.68( 58.04%) + 0.0000 0.0000 0.0000 -0.0247 0.1849 + 0.0000 0.0000 0.0950 -0.5825 0.0000 + 0.0000 -0.0363 0.1873 0.0000 0.0000 + 0.0051 -0.0103 0.0000 -0.4310 0.0000 + 0.0447 0.0000 -0.0870 0.0000 0.4438 + 0.0000 -0.4337 + 127. (0.00010) RY ( 5)Br 10 s( 0.07%)p99.99( 17.61%)d99.99( 82.32%) + 0.0000 0.0000 0.0000 -0.0014 0.0259 + 0.0000 0.0000 0.0125 0.1141 0.0000 + 0.0000 0.0157 0.3753 0.0000 0.0000 + -0.0070 -0.1475 0.0000 0.5975 0.0000 + -0.2910 0.0000 0.1384 0.0000 0.6019 + 0.0000 -0.0107 + 128. (0.00004) RY ( 6)Br 10 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) + 129. (0.00003) RY ( 7)Br 10 s( 8.17%)p 0.12( 0.95%)d11.13( 90.89%) + 130. (0.00002) RY ( 8)Br 10 s( 0.06%)p99.99( 81.49%)d99.99( 18.45%) + 131. (0.00001) RY ( 9)Br 10 s( 65.32%)p 0.37( 24.09%)d 0.16( 10.59%) + 132. (0.00546) RY ( 1) C 11 s( 1.16%)p84.99( 98.84%) + 0.0000 0.0049 0.1077 0.0100 -0.3798 + 0.0308 0.8738 -0.0115 -0.2818 + 133. (0.00380) RY ( 2) C 11 s( 1.09%)p90.89( 98.91%) + 0.0000 -0.0009 0.1043 0.0435 -0.9090 + -0.0038 -0.3393 -0.0035 0.2141 + 134. (0.00052) RY ( 3) C 11 s( 97.71%)p 0.02( 2.29%) + 0.0000 -0.0056 0.9884 -0.0040 0.1376 + -0.0220 -0.0569 0.0105 0.0129 + 135. (0.00032) RY ( 4) C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0004 0.0053 -0.0010 -0.0919 + -0.0016 -0.3422 -0.0052 -0.9351 + 136. (0.00437) RY ( 1) C 12 s( 4.14%)p23.17( 95.86%) + 0.0000 -0.0105 0.2031 0.0181 0.9007 + 0.0039 0.3615 -0.0013 -0.1280 + 137. (0.00370) RY ( 2) C 12 s( 2.82%)p34.50( 97.18%) + 0.0000 0.0162 0.1670 -0.0025 -0.4174 + -0.0207 0.8471 0.0092 -0.2819 + 138. (0.00130) RY ( 3) C 12 s( 2.81%)p34.58( 97.19%) + 0.0000 0.0017 0.1676 -0.0031 -0.0269 + -0.0014 -0.3526 -0.0005 -0.9202 + 139. (0.00111) RY ( 4) C 12 s( 90.25%)p 0.11( 9.75%) + 0.0000 -0.0025 0.9500 -0.0190 -0.1142 + 0.0053 -0.1639 0.0028 0.2392 + 140. (0.00124) RY ( 1) H 13 s(100.00%) + -0.0024 1.0000 + 141. (0.00092) RY ( 1) H 14 s(100.00%) + -0.0009 1.0000 + 142. (0.00153) RY ( 1) H 15 s(100.00%) + -0.0014 1.0000 + 143. (0.00132) RY ( 1) H 16 s(100.00%) + -0.0022 1.0000 + 144. (0.00101) RY ( 1) H 17 s(100.00%) + -0.0012 1.0000 + 145. (0.00076) RY ( 1) H 18 s(100.00%) + -0.0020 1.0000 + 146. (0.00119) RY ( 1) H 19 s(100.00%) + -0.0025 1.0000 + 147. (0.00121) RY ( 1) H 20 s(100.00%) + -0.0028 1.0000 + + + 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 + =============================================================================== + 26. LP ( 1) N 1 -- -- 136.3 244.3 -- -- -- -- + 28. LP ( 2)Br 10 -- -- 69.0 247.5 -- -- -- -- + 29. LP ( 3)Br 10 -- -- 21.4 79.6 -- -- -- -- + 30. BD ( 1) N 1- C 2 43.8 64.4 45.9 61.7 2.8 138.2 247.3 2.8 + 31. BD ( 2) N 1- C 2 43.8 64.4 48.0 275.0 87.7 51.1 273.4 89.0 + 32. BD ( 3) N 1- C 2 43.8 64.4 72.2 168.4 86.5 76.3 172.3 87.9 + 33. BD ( 1) C 2- C 3 43.6 64.9 42.4 64.2 1.3 -- -- -- + 34. BD ( 1) C 3- C 4 84.9 129.5 83.9 133.0 3.6 94.3 306.5 3.1 + 35. BD ( 1) C 3- C 12 104.4 28.2 103.7 24.9 3.3 74.2 213.1 5.0 + 37. BD ( 1) C 4- C 5 128.2 62.6 128.7 66.4 3.1 51.8 238.3 3.4 + 40. BD ( 1) C 5- C 6 90.7 348.4 91.8 351.5 3.2 91.4 163.7 5.2 + 43. BD ( 1) C 6- C 7 107.2 37.3 107.9 39.8 2.5 73.3 215.7 1.6 + 44. BD ( 2) C 6- C 7 107.2 37.3 21.6 76.1 90.1 21.6 75.9 90.0 + 45. BD ( 1) C 6- C 12 70.7 281.0 70.9 282.5 1.4 109.5 99.5 1.5 + 48. BD ( 1) C 8- C 9 70.6 280.2 70.8 282.3 2.0 109.7 97.5 2.5 + 49. BD ( 2) C 8- C 9 70.6 280.2 159.0 256.1 90.1 158.8 256.1 90.1 + 52. BD ( 1) C 9- C 11 73.0 217.9 72.4 220.6 2.7 106.5 35.6 2.2 + 53. BD ( 1) C 11- C 12 92.4 158.2 92.3 159.5 1.2 87.2 336.0 2.2 + 54. BD ( 2) C 11- C 12 92.4 158.2 20.6 75.5 89.8 20.7 74.7 90.0 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 4. CR ( 1) C 4 101. RY ( 3) C 4 0.63 11.45 0.076 + 22. CR (13)Br 10 125. RY ( 3)Br 10 0.55 3.90 0.041 + 26. LP ( 1) N 1 59. BD*( 1) C 2- C 3 8.04 1.01 0.081 + 26. LP ( 1) N 1 91. RY ( 1) C 2 13.84 1.46 0.127 + 26. LP ( 1) N 1 92. RY ( 2) C 2 0.50 1.50 0.024 + 27. LP ( 1)Br 10 120. RY ( 2) C 9 0.78 2.12 0.036 + 28. LP ( 2)Br 10 74. BD*( 1) C 8- C 9 3.14 1.01 0.050 + 28. LP ( 2)Br 10 78. BD*( 1) C 9- C 11 3.14 1.01 0.050 + 28. LP ( 2)Br 10 119. RY ( 1) C 9 1.19 1.45 0.037 + 29. LP ( 3)Br 10 75. BD*( 2) C 8- C 9 15.71 0.40 0.071 + 30. BD ( 1) N 1- C 2 59. BD*( 1) C 2- C 3 3.21 1.48 0.062 + 30. BD ( 1) N 1- C 2 96. RY ( 2) C 3 0.71 2.09 0.034 + 31. BD ( 2) N 1- C 2 60. BD*( 1) C 3- C 4 1.07 0.81 0.026 + 31. BD ( 2) N 1- C 2 61. BD*( 1) C 3- C 12 0.63 0.88 0.021 + 31. BD ( 2) N 1- C 2 62. BD*( 1) C 3- H 13 2.65 0.95 0.045 + 32. BD ( 3) N 1- C 2 60. BD*( 1) C 3- C 4 2.18 0.81 0.038 + 32. BD ( 3) N 1- C 2 61. BD*( 1) C 3- C 12 2.42 0.88 0.041 + 33. BD ( 1) C 2- C 3 56. BD*( 1) N 1- C 2 2.95 1.70 0.063 + 33. BD ( 1) C 2- C 3 60. BD*( 1) C 3- C 4 0.76 1.10 0.026 + 33. BD ( 1) C 2- C 3 61. BD*( 1) C 3- C 12 1.16 1.17 0.033 + 33. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 13 0.59 1.23 0.024 + 33. BD ( 1) C 2- C 3 65. BD*( 1) C 4- H 15 0.73 1.23 0.027 + 33. BD ( 1) C 2- C 3 80. BD*( 2) C 11- C 12 2.92 0.78 0.042 + 33. BD ( 1) C 2- C 3 82. RY ( 1) N 1 5.18 2.32 0.098 + 33. BD ( 1) C 2- C 3 99. RY ( 1) C 4 0.70 1.90 0.033 + 33. BD ( 1) C 2- C 3 138. RY ( 3) C 12 1.06 1.74 0.038 + 34. BD ( 1) C 3- C 4 56. BD*( 1) N 1- C 2 2.86 1.61 0.061 + 34. BD ( 1) C 3- C 4 57. BD*( 2) N 1- C 2 1.78 0.80 0.034 + 34. BD ( 1) C 3- C 4 58. BD*( 3) N 1- C 2 3.81 0.80 0.049 + 34. BD ( 1) C 3- C 4 59. BD*( 1) C 2- C 3 1.42 1.15 0.036 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 3- C 12 1.27 1.08 0.033 + 34. BD ( 1) C 3- C 4 62. BD*( 1) C 3- H 13 1.01 1.14 0.030 + 34. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 6 0.97 1.11 0.029 + 34. BD ( 1) C 3- C 4 68. BD*( 1) C 5- H 17 1.13 1.15 0.032 + 34. BD ( 1) C 3- C 4 71. BD*( 1) C 6- C 12 0.64 1.28 0.025 + 34. BD ( 1) C 3- C 4 79. BD*( 1) C 11- C 12 2.88 1.30 0.055 + 34. BD ( 1) C 3- C 4 92. RY ( 2) C 2 1.46 1.64 0.044 + 34. BD ( 1) C 3- C 4 93. RY ( 3) C 2 0.66 1.58 0.029 + 34. BD ( 1) C 3- C 4 137. RY ( 2) C 12 0.91 1.89 0.037 + 35. BD ( 1) C 3- C 12 56. BD*( 1) N 1- C 2 2.71 1.64 0.059 + 35. BD ( 1) C 3- C 12 57. BD*( 2) N 1- C 2 0.96 0.82 0.025 + 35. BD ( 1) C 3- C 12 58. BD*( 3) N 1- C 2 4.51 0.82 0.054 + 35. BD ( 1) C 3- C 12 59. BD*( 1) C 2- C 3 1.53 1.17 0.038 + 35. BD ( 1) C 3- C 12 60. BD*( 1) C 3- C 4 1.02 1.03 0.029 + 35. BD ( 1) C 3- C 12 62. BD*( 1) C 3- H 13 1.24 1.17 0.034 + 35. BD ( 1) C 3- C 12 63. BD*( 1) C 4- C 5 0.85 1.06 0.027 + 35. BD ( 1) C 3- C 12 64. BD*( 1) C 4- H 14 1.04 1.18 0.031 + 35. BD ( 1) C 3- C 12 66. BD*( 1) C 5- C 6 0.62 1.13 0.024 + 35. BD ( 1) C 3- C 12 69. BD*( 1) C 6- C 7 2.43 1.32 0.051 + 35. BD ( 1) C 3- C 12 71. BD*( 1) C 6- C 12 2.02 1.30 0.046 + 35. BD ( 1) C 3- C 12 78. BD*( 1) C 9- C 11 1.39 1.29 0.038 + 35. BD ( 1) C 3- C 12 79. BD*( 1) C 11- C 12 2.80 1.32 0.054 + 35. BD ( 1) C 3- C 12 92. RY ( 2) C 2 0.84 1.66 0.033 + 35. BD ( 1) C 3- C 12 93. RY ( 3) C 2 1.55 1.60 0.044 + 35. BD ( 1) C 3- C 12 107. RY ( 1) C 6 1.62 2.18 0.053 + 35. BD ( 1) C 3- C 12 132. RY ( 1) C 11 1.87 1.99 0.054 + 36. BD ( 1) C 3- H 13 56. BD*( 1) N 1- C 2 2.83 1.58 0.060 + 36. BD ( 1) C 3- H 13 57. BD*( 2) N 1- C 2 7.02 0.77 0.065 + 36. BD ( 1) C 3- H 13 59. BD*( 1) C 2- C 3 0.82 1.12 0.027 + 36. BD ( 1) C 3- H 13 60. BD*( 1) C 3- C 4 0.69 0.98 0.023 + 36. BD ( 1) C 3- H 13 61. BD*( 1) C 3- C 12 0.78 1.05 0.026 + 36. BD ( 1) C 3- H 13 63. BD*( 1) C 4- C 5 1.23 1.00 0.031 + 36. BD ( 1) C 3- H 13 71. BD*( 1) C 6- C 12 0.94 1.25 0.031 + 36. BD ( 1) C 3- H 13 80. BD*( 2) C 11- C 12 2.03 0.65 0.033 + 36. BD ( 1) C 3- H 13 91. RY ( 1) C 2 0.64 1.57 0.028 + 36. BD ( 1) C 3- H 13 94. RY ( 4) C 2 0.77 1.55 0.031 + 37. BD ( 1) C 4- C 5 61. BD*( 1) C 3- C 12 1.05 1.08 0.030 + 37. BD ( 1) C 4- C 5 62. BD*( 1) C 3- H 13 1.17 1.14 0.033 + 37. BD ( 1) C 4- C 5 64. BD*( 1) C 4- H 14 0.61 1.15 0.024 + 37. BD ( 1) C 4- C 5 65. BD*( 1) C 4- H 15 0.50 1.14 0.021 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 6 0.87 1.11 0.028 + 37. BD ( 1) C 4- C 5 67. BD*( 1) C 5- H 16 0.61 1.14 0.023 + 37. BD ( 1) C 4- C 5 68. BD*( 1) C 5- H 17 0.60 1.15 0.023 + 37. BD ( 1) C 4- C 5 69. BD*( 1) C 6- C 7 2.98 1.30 0.056 + 37. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 7 0.54 0.69 0.017 + 37. BD ( 1) C 4- C 5 71. BD*( 1) C 6- C 12 0.64 1.28 0.026 + 37. BD ( 1) C 4- C 5 97. RY ( 3) C 3 0.55 1.71 0.027 + 37. BD ( 1) C 4- C 5 108. RY ( 2) C 6 0.64 1.88 0.031 + 38. BD ( 1) C 4- H 14 59. BD*( 1) C 2- C 3 0.64 1.11 0.024 + 38. BD ( 1) C 4- H 14 61. BD*( 1) C 3- C 12 1.08 1.04 0.030 + 38. BD ( 1) C 4- H 14 66. BD*( 1) C 5- C 6 1.14 1.07 0.031 + 38. BD ( 1) C 4- H 14 105. RY ( 3) C 5 0.53 1.62 0.026 + 39. BD ( 1) C 4- H 15 59. BD*( 1) C 2- C 3 2.02 1.10 0.042 + 39. BD ( 1) C 4- H 15 67. BD*( 1) C 5- H 16 1.69 1.10 0.038 + 39. BD ( 1) C 4- H 15 103. RY ( 1) C 5 0.54 1.67 0.027 + 40. BD ( 1) C 5- C 6 60. BD*( 1) C 3- C 4 0.97 1.03 0.028 + 40. BD ( 1) C 5- C 6 61. BD*( 1) C 3- C 12 0.78 1.10 0.026 + 40. BD ( 1) C 5- C 6 63. BD*( 1) C 4- C 5 0.65 1.05 0.023 + 40. BD ( 1) C 5- C 6 64. BD*( 1) C 4- H 14 1.08 1.17 0.032 + 40. BD ( 1) C 5- C 6 67. BD*( 1) C 5- H 16 0.67 1.16 0.025 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 5- H 17 0.80 1.17 0.027 + 40. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 2.79 1.32 0.054 + 40. BD ( 1) C 5- C 6 71. BD*( 1) C 6- C 12 2.09 1.30 0.046 + 40. BD ( 1) C 5- C 6 72. BD*( 1) C 7- C 8 1.34 1.30 0.037 + 40. BD ( 1) C 5- C 6 79. BD*( 1) C 11- C 12 2.67 1.32 0.053 + 40. BD ( 1) C 5- C 6 111. RY ( 1) C 7 2.10 2.03 0.058 + 40. BD ( 1) C 5- C 6 136. RY ( 1) C 12 1.42 2.11 0.049 + 41. BD ( 1) C 5- H 16 65. BD*( 1) C 4- H 15 1.54 1.09 0.037 + 41. BD ( 1) C 5- H 16 66. BD*( 1) C 5- C 6 0.58 1.05 0.022 + 41. BD ( 1) C 5- H 16 70. BD*( 2) C 6- C 7 6.10 0.64 0.056 + 41. BD ( 1) C 5- H 16 99. RY ( 1) C 4 0.58 1.76 0.028 + 41. BD ( 1) C 5- H 16 109. RY ( 3) C 6 0.53 1.50 0.025 + 42. BD ( 1) C 5- H 17 60. BD*( 1) C 3- C 4 1.61 0.96 0.035 + 42. BD ( 1) C 5- H 17 70. BD*( 2) C 6- C 7 2.37 0.64 0.035 + 42. BD ( 1) C 5- H 17 71. BD*( 1) C 6- C 12 1.20 1.23 0.034 + 43. BD ( 1) C 6- C 7 61. BD*( 1) C 3- C 12 1.76 1.17 0.040 + 43. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 2.70 1.20 0.051 + 43. BD ( 1) C 6- C 7 71. BD*( 1) C 6- C 12 4.19 1.37 0.068 + 43. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 8 2.80 1.37 0.055 + 43. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 18 1.82 1.27 0.043 + 43. BD ( 1) C 6- C 7 76. BD*( 1) C 8- H 19 1.55 1.28 0.040 + 43. BD ( 1) C 6- C 7 103. RY ( 1) C 5 0.73 1.80 0.032 + 43. BD ( 1) C 6- C 7 115. RY ( 1) C 8 0.58 2.06 0.031 + 43. BD ( 1) C 6- C 7 116. RY ( 2) C 8 2.20 1.73 0.055 + 43. BD ( 1) C 6- C 7 136. RY ( 1) C 12 1.30 2.18 0.048 + 43. BD ( 1) C 6- C 7 137. RY ( 2) C 12 0.82 1.98 0.036 + 44. BD ( 2) C 6- C 7 67. BD*( 1) C 5- H 16 2.95 0.84 0.045 + 44. BD ( 2) C 6- C 7 68. BD*( 1) C 5- H 17 1.23 0.85 0.029 + 44. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 9 39.51 0.36 0.107 + 44. BD ( 2) C 6- C 7 80. BD*( 2) C 11- C 12 36.14 0.38 0.105 + 44. BD ( 2) C 6- C 7 118. RY ( 4) C 8 0.80 1.25 0.028 + 44. BD ( 2) C 6- C 7 138. RY ( 3) C 12 0.58 1.35 0.025 + 45. BD ( 1) C 6- C 12 60. BD*( 1) C 3- C 4 0.55 1.09 0.022 + 45. BD ( 1) C 6- C 12 61. BD*( 1) C 3- C 12 1.96 1.15 0.043 + 45. BD ( 1) C 6- C 12 63. BD*( 1) C 4- C 5 0.58 1.11 0.023 + 45. BD ( 1) C 6- C 12 66. BD*( 1) C 5- C 6 1.96 1.18 0.043 + 45. BD ( 1) C 6- C 12 68. BD*( 1) C 5- H 17 0.50 1.23 0.022 + 45. BD ( 1) C 6- C 12 69. BD*( 1) C 6- C 7 4.15 1.38 0.067 + 45. BD ( 1) C 6- C 12 73. BD*( 1) C 7- H 18 1.99 1.26 0.045 + 45. BD ( 1) C 6- C 12 79. BD*( 1) C 11- C 12 4.49 1.38 0.070 + 45. BD ( 1) C 6- C 12 81. BD*( 1) C 11- H 20 1.88 1.26 0.043 + 45. BD ( 1) C 6- C 12 96. RY ( 2) C 3 0.61 1.83 0.030 + 45. BD ( 1) C 6- C 12 103. RY ( 1) C 5 0.83 1.79 0.034 + 45. BD ( 1) C 6- C 12 111. RY ( 1) C 7 0.79 2.09 0.036 + 45. BD ( 1) C 6- C 12 112. RY ( 2) C 7 1.50 1.68 0.045 + 45. BD ( 1) C 6- C 12 133. RY ( 2) C 11 2.02 1.69 0.052 + 46. BD ( 1) C 7- C 8 66. BD*( 1) C 5- C 6 3.31 1.19 0.056 + 46. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 3.12 1.38 0.059 + 46. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 18 1.46 1.27 0.038 + 46. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 9 2.92 1.35 0.056 + 46. BD ( 1) C 7- C 8 76. BD*( 1) C 8- H 19 1.57 1.27 0.040 + 46. BD ( 1) C 7- C 8 77. BD*( 1) C 9-Br 10 3.68 0.88 0.051 + 46. BD ( 1) C 7- C 8 108. RY ( 2) C 6 2.66 1.96 0.064 + 46. BD ( 1) C 7- C 8 119. RY ( 1) C 9 1.73 1.79 0.050 + 46. BD ( 1) C 7- C 8 120. RY ( 2) C 9 0.98 2.06 0.040 + 47. BD ( 1) C 7- H 18 66. BD*( 1) C 5- C 6 0.51 1.07 0.021 + 47. BD ( 1) C 7- H 18 69. BD*( 1) C 6- C 7 1.14 1.27 0.034 + 47. BD ( 1) C 7- H 18 71. BD*( 1) C 6- C 12 2.93 1.25 0.054 + 47. BD ( 1) C 7- H 18 72. BD*( 1) C 7- C 8 0.93 1.25 0.030 + 47. BD ( 1) C 7- H 18 74. BD*( 1) C 8- C 9 2.75 1.23 0.052 + 47. BD ( 1) C 7- H 18 107. RY ( 1) C 6 1.77 2.12 0.055 + 47. BD ( 1) C 7- H 18 115. RY ( 1) C 8 1.37 1.93 0.046 + 48. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 8 2.56 1.39 0.053 + 48. BD ( 1) C 8- C 9 73. BD*( 1) C 7- H 18 1.50 1.29 0.039 + 48. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 19 1.91 1.30 0.045 + 48. BD ( 1) C 8- C 9 78. BD*( 1) C 9- C 11 3.73 1.37 0.064 + 48. BD ( 1) C 8- C 9 81. BD*( 1) C 11- H 20 1.73 1.29 0.042 + 48. BD ( 1) C 8- C 9 111. RY ( 1) C 7 1.10 2.12 0.043 + 48. BD ( 1) C 8- C 9 112. RY ( 2) C 7 1.56 1.72 0.046 + 48. BD ( 1) C 8- C 9 132. RY ( 1) C 11 1.13 2.07 0.043 + 48. BD ( 1) C 8- C 9 133. RY ( 2) C 11 0.95 1.72 0.036 + 49. BD ( 2) C 8- C 9 70. BD*( 2) C 6- C 7 30.74 0.41 0.100 + 49. BD ( 2) C 8- C 9 80. BD*( 2) C 11- C 12 33.95 0.40 0.104 + 49. BD ( 2) C 8- C 9 114. RY ( 4) C 7 0.76 1.27 0.028 + 49. BD ( 2) C 8- C 9 123. RY ( 1)Br 10 1.46 1.02 0.034 + 49. BD ( 2) C 8- C 9 135. RY ( 4) C 11 1.15 1.27 0.034 + 50. BD ( 1) C 8- H 19 69. BD*( 1) C 6- C 7 2.57 1.27 0.051 + 50. BD ( 1) C 8- H 19 72. BD*( 1) C 7- C 8 0.99 1.25 0.031 + 50. BD ( 1) C 8- H 19 74. BD*( 1) C 8- C 9 0.94 1.23 0.030 + 50. BD ( 1) C 8- H 19 77. BD*( 1) C 9-Br 10 0.85 0.76 0.023 + 50. BD ( 1) C 8- H 19 78. BD*( 1) C 9- C 11 2.76 1.23 0.052 + 50. BD ( 1) C 8- H 19 111. RY ( 1) C 7 1.37 1.98 0.047 + 50. BD ( 1) C 8- H 19 120. RY ( 2) C 9 1.57 1.95 0.049 + 51. BD ( 1) C 9-Br 10 72. BD*( 1) C 7- C 8 2.25 1.30 0.048 + 51. BD ( 1) C 9-Br 10 79. BD*( 1) C 11- C 12 2.21 1.32 0.048 + 51. BD ( 1) C 9-Br 10 115. RY ( 1) C 8 2.50 1.98 0.063 + 51. BD ( 1) C 9-Br 10 132. RY ( 1) C 11 2.46 1.98 0.062 + 52. BD ( 1) C 9- C 11 61. BD*( 1) C 3- C 12 3.25 1.19 0.055 + 52. BD ( 1) C 9- C 11 74. BD*( 1) C 8- C 9 3.69 1.37 0.064 + 52. BD ( 1) C 9- C 11 76. BD*( 1) C 8- H 19 1.59 1.30 0.041 + 52. BD ( 1) C 9- C 11 79. BD*( 1) C 11- C 12 3.14 1.41 0.059 + 52. BD ( 1) C 9- C 11 81. BD*( 1) C 11- H 20 2.00 1.29 0.045 + 52. BD ( 1) C 9- C 11 115. RY ( 1) C 8 1.23 2.07 0.045 + 52. BD ( 1) C 9- C 11 116. RY ( 2) C 8 0.94 1.74 0.036 + 52. BD ( 1) C 9- C 11 136. RY ( 1) C 12 0.66 2.20 0.034 + 52. BD ( 1) C 9- C 11 137. RY ( 2) C 12 2.32 2.00 0.061 + 53. BD ( 1) C 11- C 12 61. BD*( 1) C 3- C 12 2.58 1.17 0.049 + 53. BD ( 1) C 11- C 12 66. BD*( 1) C 5- C 6 1.39 1.20 0.037 + 53. BD ( 1) C 11- C 12 71. BD*( 1) C 6- C 12 4.57 1.37 0.071 + 53. BD ( 1) C 11- C 12 77. BD*( 1) C 9-Br 10 3.55 0.89 0.050 + 53. BD ( 1) C 11- C 12 78. BD*( 1) C 9- C 11 3.20 1.36 0.059 + 53. BD ( 1) C 11- C 12 81. BD*( 1) C 11- H 20 2.00 1.28 0.045 + 53. BD ( 1) C 11- C 12 95. RY ( 1) C 3 1.09 1.81 0.040 + 53. BD ( 1) C 11- C 12 107. RY ( 1) C 6 1.41 2.25 0.050 + 53. BD ( 1) C 11- C 12 108. RY ( 2) C 6 0.61 1.97 0.031 + 53. BD ( 1) C 11- C 12 119. RY ( 1) C 9 2.01 1.80 0.054 + 53. BD ( 1) C 11- C 12 120. RY ( 2) C 9 0.82 2.07 0.037 + 54. BD ( 2) C 11- C 12 58. BD*( 3) N 1- C 2 1.34 0.51 0.023 + 54. BD ( 2) C 11- C 12 59. BD*( 1) C 2- C 3 3.51 0.86 0.049 + 54. BD ( 2) C 11- C 12 62. BD*( 1) C 3- H 13 1.21 0.85 0.029 + 54. BD ( 2) C 11- C 12 70. BD*( 2) C 6- C 7 34.40 0.40 0.104 + 54. BD ( 2) C 11- C 12 75. BD*( 2) C 8- C 9 34.29 0.37 0.101 + 54. BD ( 2) C 11- C 12 121. RY ( 3) C 9 0.50 1.27 0.023 + 55. BD ( 1) C 11- H 20 61. BD*( 1) C 3- C 12 0.61 1.05 0.023 + 55. BD ( 1) C 11- H 20 71. BD*( 1) C 6- C 12 3.01 1.25 0.055 + 55. BD ( 1) C 11- H 20 74. BD*( 1) C 8- C 9 2.55 1.23 0.050 + 55. BD ( 1) C 11- H 20 77. BD*( 1) C 9-Br 10 0.80 0.77 0.022 + 55. BD ( 1) C 11- H 20 78. BD*( 1) C 9- C 11 1.02 1.23 0.032 + 55. BD ( 1) C 11- H 20 79. BD*( 1) C 11- C 12 1.31 1.27 0.036 + 55. BD ( 1) C 11- H 20 120. RY ( 2) C 9 1.71 1.95 0.051 + 55. BD ( 1) C 11- H 20 136. RY ( 1) C 12 1.90 2.06 0.056 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H8NBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) N 1 1.99992 -14.33816 + 2. CR ( 1) C 2 1.99987 -10.26328 + 3. CR ( 1) C 3 1.99974 -10.29655 + 4. CR ( 1) C 4 1.99976 -10.26064 101(g) + 5. CR ( 1) C 5 1.99976 -10.25406 + 6. CR ( 1) C 6 1.99991 -10.26054 + 7. CR ( 1) C 7 1.99984 -10.25499 + 8. CR ( 1) C 8 1.99986 -10.25648 + 9. CR ( 1) C 9 1.99989 -10.30143 + 10. CR ( 1)Br 10 2.00000 -20.43660 + 11. CR ( 2)Br 10 2.00000 -451.36221 + 12. CR ( 3)Br 10 1.99999 -79.83255 + 13. CR ( 4)Br 10 2.00000 -7.17211 + 14. CR ( 5)Br 10 1.99999 -55.67913 + 15. CR ( 6)Br 10 2.00000 -7.16087 + 16. CR ( 7)Br 10 1.99999 -55.67633 + 17. CR ( 8)Br 10 2.00000 -7.15921 + 18. CR ( 9)Br 10 2.00000 -55.67589 + 19. CR (10)Br 10 1.99959 -2.77675 + 20. CR (11)Br 10 1.99986 -2.77540 + 21. CR (12)Br 10 1.99996 -2.76660 + 22. CR (13)Br 10 1.99955 -2.77678 125(g) + 23. CR (14)Br 10 1.99981 -2.76918 + 24. CR ( 1) C 11 1.99984 -10.25945 + 25. CR ( 1) C 12 1.99988 -10.26673 + 26. LP ( 1) N 1 1.97409 -0.48585 91(v),59(v),92(v) + 27. LP ( 1)Br 10 1.99724 -0.76207 120(v) + 28. LP ( 2)Br 10 1.98145 -0.36574 74(v),78(v),119(v) + 29. LP ( 3)Br 10 1.94441 -0.36087 75(v) + 30. BD ( 1) N 1- C 2 1.99595 -0.95671 59(g),96(v) + 31. BD ( 2) N 1- C 2 1.99012 -0.42288 62(v),60(v),61(v) + 32. BD ( 3) N 1- C 2 1.98804 -0.42284 61(v),60(v) + 33. BD ( 1) C 2- C 3 1.98111 -0.71168 82(v),56(g),80(v),61(g) + 138(v),60(g),65(v),99(v) + 62(g) + 34. BD ( 1) C 3- C 4 1.96635 -0.61975 58(v),79(v),56(v),57(v) + 92(v),59(g),61(g),68(v) + 62(g),66(v),137(v),93(v) + 71(v) + 35. BD ( 1) C 3- C 12 1.96182 -0.64407 58(v),79(g),56(v),69(v) + 71(g),132(v),107(v),93(v) + 59(g),78(v),62(g),64(v) + 60(g),57(v),63(v),92(v) + 66(v) + 36. BD ( 1) C 3- H 13 1.96549 -0.59015 57(v),56(v),80(v),63(v) + 71(v),59(g),61(g),94(v) + 60(g),91(v) + 37. BD ( 1) C 4- C 5 1.98490 -0.61854 69(v),62(v),61(v),66(g) + 108(v),71(v),64(g),67(g) + 68(g),97(v),70(v),65(g) + 38. BD ( 1) C 4- H 14 1.98949 -0.58059 66(v),61(v),59(v),105(v) + 39. BD ( 1) C 4- H 15 1.98535 -0.57481 59(v),67(v),103(v) + 40. BD ( 1) C 5- C 6 1.97739 -0.63816 69(g),79(v),111(v),71(g) + 136(v),72(v),64(v),60(v) + 68(g),61(v),67(g),63(g) + 41. BD ( 1) C 5- H 16 1.97602 -0.56746 70(v),65(v),66(g),99(v) + 109(v) + 42. BD ( 1) C 5- H 17 1.98365 -0.57424 70(v),60(v),71(v) + 43. BD ( 1) C 6- C 7 1.97532 -0.70870 71(g),72(g),66(g),116(v) + 73(g),61(v),76(v),136(v) + 137(v),103(v),115(v) + 44. BD ( 2) C 6- C 7 1.64739 -0.32130 75(v),80(v),67(v),68(v) + 118(v),138(v) + 45. BD ( 1) C 6- C 12 1.96705 -0.69711 79(g),69(g),133(v),73(v) + 61(g),66(g),81(v),112(v) + 103(v),111(v),96(v),63(v) + 60(v),68(v) + 46. BD ( 1) C 7- C 8 1.97351 -0.70352 77(v),66(v),69(g),74(g) + 108(v),119(v),76(g),73(g) + 120(v) + 47. BD ( 1) C 7- H 18 1.98271 -0.58627 71(v),74(v),107(v),115(v) + 69(g),72(g),66(v) + 48. BD ( 1) C 8- C 9 1.98079 -0.72914 78(g),72(g),76(g),81(v) + 112(v),73(v),132(v),111(v) + 133(v) + 49. BD ( 2) C 8- C 9 1.68076 -0.33801 80(v),70(v),123(v),135(v) + 114(v) + 50. BD ( 1) C 8- H 19 1.98218 -0.58644 78(v),69(v),120(v),111(v) + 72(g),74(g),77(v) + 51. BD ( 1) C 9-Br 10 1.98739 -0.63674 115(v),132(v),72(v),79(v) + 52. BD ( 1) C 9- C 11 1.97873 -0.72746 74(g),61(v),79(g),137(v) + 81(g),76(v),115(v),116(v) + 136(v) + 53. BD ( 1) C 11- C 12 1.97002 -0.71332 71(g),77(v),78(g),61(g) + 119(v),81(g),107(v),66(v) + 95(v),120(v),108(v) + 54. BD ( 2) C 11- C 12 1.67042 -0.32868 70(v),75(v),59(v),58(r) + 62(v),121(v) + 55. BD ( 1) C 11- H 20 1.98117 -0.58907 71(v),74(v),136(v),120(v) + 79(g),78(g),77(v),61(v) + ------ non-Lewis ---------------------------------- + 56. BD*( 1) N 1- C 2 0.00927 0.99254 + 57. BD*( 2) N 1- C 2 0.02511 0.17612 + 58. BD*( 3) N 1- C 2 0.02678 0.17877 + 59. BD*( 1) C 2- C 3 0.02923 0.52642 + 60. BD*( 1) C 3- C 4 0.01753 0.39067 + 61. BD*( 1) C 3- C 12 0.02872 0.45767 + 62. BD*( 1) C 3- H 13 0.01573 0.52320 + 63. BD*( 1) C 4- C 5 0.00839 0.41485 + 64. BD*( 1) C 4- H 14 0.00652 0.53438 + 65. BD*( 1) C 4- H 15 0.00752 0.52174 + 66. BD*( 1) C 5- C 6 0.02001 0.48692 + 67. BD*( 1) C 5- H 16 0.01218 0.52075 + 68. BD*( 1) C 5- H 17 0.00883 0.52903 + 69. BD*( 1) C 6- C 7 0.02170 0.68013 + 70. BD*( 2) C 6- C 7 0.33608 0.06873 + 71. BD*( 1) C 6- C 12 0.02657 0.65884 + 72. BD*( 1) C 7- C 8 0.01542 0.66054 + 73. BD*( 1) C 7- H 18 0.01130 0.56388 + 74. BD*( 1) C 8- C 9 0.02182 0.64541 + 75. BD*( 2) C 8- C 9 0.38333 0.04264 + 76. BD*( 1) C 8- H 19 0.01079 0.56985 + 77. BD*( 1) C 9-Br 10 0.02365 0.17648 + 78. BD*( 1) C 9- C 11 0.02160 0.64406 + 79. BD*( 1) C 11- C 12 0.02284 0.67858 + 80. BD*( 2) C 11- C 12 0.34341 0.06347 + 81. BD*( 1) C 11- H 20 0.01210 0.56267 + 82. RY ( 1) N 1 0.00423 1.60764 + 83. RY ( 2) N 1 0.00006 1.72293 + 84. RY ( 3) N 1 0.00003 1.84549 + 85. RY ( 4) N 1 0.00002 1.57319 + 86. RY ( 5) N 1 0.00002 2.47649 + 87. RY ( 6) N 1 0.00001 1.81977 + 88. RY ( 7) N 1 0.00001 1.55940 + 89. RY ( 8) N 1 0.00000 1.92816 + 90. RY ( 9) N 1 0.00000 1.92567 + 91. RY ( 1) C 2 0.01571 0.97490 + 92. RY ( 2) C 2 0.00365 1.01705 + 93. RY ( 3) C 2 0.00185 0.95704 + 94. RY ( 4) C 2 0.00128 0.95576 + 95. RY ( 1) C 3 0.00251 1.10018 + 96. RY ( 2) C 3 0.00189 1.13297 + 97. RY ( 3) C 3 0.00110 1.08993 + 98. RY ( 4) C 3 0.00039 1.19288 + 99. RY ( 1) C 4 0.00260 1.18802 + 100. RY ( 2) C 4 0.00086 0.97795 + 101. RY ( 3) C 4 0.00061 1.19136 + 102. RY ( 4) C 4 0.00042 0.94785 + 103. RY ( 1) C 5 0.00233 1.09188 + 104. RY ( 2) C 5 0.00113 0.98025 + 105. RY ( 3) C 5 0.00090 1.03598 + 106. RY ( 4) C 5 0.00019 1.12999 + 107. RY ( 1) C 6 0.00420 1.53426 + 108. RY ( 2) C 6 0.00341 1.25661 + 109. RY ( 3) C 6 0.00132 0.93271 + 110. RY ( 4) C 6 0.00070 0.83797 + 111. RY ( 1) C 7 0.00475 1.39528 + 112. RY ( 2) C 7 0.00343 0.98651 + 113. RY ( 3) C 7 0.00036 0.73153 + 114. RY ( 4) C 7 0.00019 0.92975 + 115. RY ( 1) C 8 0.00537 1.34687 + 116. RY ( 2) C 8 0.00338 1.01658 + 117. RY ( 3) C 8 0.00044 0.72155 + 118. RY ( 4) C 8 0.00033 0.92509 + 119. RY ( 1) C 9 0.00652 1.08907 + 120. RY ( 2) C 9 0.00511 1.35939 + 121. RY ( 3) C 9 0.00079 0.94109 + 122. RY ( 4) C 9 0.00034 0.71077 + 123. RY ( 1)Br 10 0.00203 0.67807 + 124. RY ( 2)Br 10 0.00096 0.74222 + 125. RY ( 3)Br 10 0.00060 1.12411 + 126. RY ( 4)Br 10 0.00024 0.80794 + 127. RY ( 5)Br 10 0.00010 0.93434 + 128. RY ( 6)Br 10 0.00004 0.64398 + 129. RY ( 7)Br 10 0.00003 0.67153 + 130. RY ( 8)Br 10 0.00002 0.76483 + 131. RY ( 9)Br 10 0.00001 0.71509 + 132. RY ( 1) C 11 0.00546 1.34201 + 133. RY ( 2) C 11 0.00380 0.99118 + 134. RY ( 3) C 11 0.00052 0.71545 + 135. RY ( 4) C 11 0.00032 0.92754 + 136. RY ( 1) C 12 0.00437 1.47191 + 137. RY ( 2) C 12 0.00370 1.27228 + 138. RY ( 3) C 12 0.00130 1.02724 + 139. RY ( 4) C 12 0.00111 0.83131 + 140. RY ( 1) H 13 0.00124 0.59586 + 141. RY ( 1) H 14 0.00092 0.61018 + 142. RY ( 1) H 15 0.00153 0.60930 + 143. RY ( 1) H 16 0.00132 0.61795 + 144. RY ( 1) H 17 0.00101 0.60529 + 145. RY ( 1) H 18 0.00076 0.60935 + 146. RY ( 1) H 19 0.00119 0.60819 + 147. RY ( 1) H 20 0.00121 0.61489 + ------------------------------- + Total Lewis 108.41734 ( 98.5612%) + Valence non-Lewis 1.46645 ( 1.3331%) + Rydberg non-Lewis 0.11622 ( 0.1057%) + ------------------------------- + Total unit 1 110.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 1 10 3 END + BOND T 1 2 S 2 3 S 3 4 S 3 12 S 3 13 S 4 5 S 4 14 S 4 15 S 5 6 S 5 16 S 5 17 + D 6 7 S 6 12 S 7 8 S 7 18 D 8 9 S 8 19 S 9 10 S 9 11 D 11 12 S 11 20 + END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.43660 10. CR ( 1)Br 10 + 2. 2.00000 -451.36221 11. CR ( 2)Br 10 + 3. 2.00000 -7.17211 13. CR ( 4)Br 10 + 4. 2.00000 -7.16087 15. CR ( 6)Br 10 + 5. 2.00000 -7.15921 17. CR ( 8)Br 10 + 6. 2.00000 -55.67589 18. CR ( 9)Br 10 + 7. 1.99999 -55.67633 16. CR ( 7)Br 10 + 8. 1.99999 -79.83255 12. CR ( 3)Br 10 + 9. 1.99999 -55.67913 14. CR ( 5)Br 10 + 10. 1.99996 -2.76660 21. CR (12)Br 10 + 11. 1.99992 -14.33816 1. CR ( 1) N 1 + 12. 1.99991 -10.26054 6. CR ( 1) C 6 + 13. 1.99989 -10.30143 9. CR ( 1) C 9 + 14. 1.99988 -10.26673 25. CR ( 1) C 12 + 15. 1.99987 -10.26328 2. CR ( 1) C 2 + 16. 1.99986 -10.25648 8. CR ( 1) C 8 + 17. 1.99986 -2.77540 20. CR (11)Br 10 + 18. 1.99984 -10.25499 7. CR ( 1) C 7 + 19. 1.99984 -10.25945 24. CR ( 1) C 11 + 20. 1.99981 -2.76918 23. CR (14)Br 10 + 21. 1.99976 -10.26064 4. CR ( 1) C 4 + 22. 1.99976 -10.25406 5. CR ( 1) C 5 + 23. 1.99974 -10.29655 3. CR ( 1) C 3 + 24. 1.99959 -2.77675 19. CR (10)Br 10 + 25. 1.99955 -2.77678 22. CR (13)Br 10 + 26. 1.99724 -0.76207 27. LP ( 1)Br 10 + 27. 1.99595 -0.95671 30. BD ( 1) N 1- C 2 + 28. 1.99012 -0.42288 31. BD ( 2) N 1- C 2 + 29. 1.98949 -0.58059 38. BD ( 1) C 4- H 14 + 30. 1.98804 -0.42284 32. BD ( 3) N 1- C 2 + 31. 1.98739 -0.63674 51. BD ( 1) C 9-Br 10 + 32. 1.98535 -0.57481 39. BD ( 1) C 4- H 15 + 33. 1.98490 -0.61854 37. BD ( 1) C 4- C 5 + 34. 1.98365 -0.57424 42. BD ( 1) C 5- H 17 + 35. 1.98271 -0.58627 47. BD ( 1) C 7- H 18 + 36. 1.98218 -0.58644 50. BD ( 1) C 8- H 19 + 37. 1.98145 -0.36574 28. LP ( 2)Br 10 + 38. 1.98117 -0.58907 55. BD ( 1) C 11- H 20 + 39. 1.98111 -0.71168 33. BD ( 1) C 2- C 3 + 40. 1.98079 -0.72914 48. BD ( 1) C 8- C 9 + 41. 1.97873 -0.72746 52. BD ( 1) C 9- C 11 + 42. 1.97739 -0.63816 40. BD ( 1) C 5- C 6 + 43. 1.97602 -0.56746 41. BD ( 1) C 5- H 16 + 44. 1.97532 -0.70870 43. BD ( 1) C 6- C 7 + 45. 1.97409 -0.48585 26. LP ( 1) N 1 + 46. 1.97351 -0.70352 46. BD ( 1) C 7- C 8 + 47. 1.97002 -0.71332 53. BD ( 1) C 11- C 12 + 48. 1.96705 -0.69711 45. BD ( 1) C 6- C 12 + 49. 1.96635 -0.61975 34. BD ( 1) C 3- C 4 + 50. 1.96549 -0.59015 36. BD ( 1) C 3- H 13 + 51. 1.96182 -0.64407 35. BD ( 1) C 3- C 12 + 52. 1.94441 -0.36087 29. LP ( 3)Br 10 + 53. 1.68076 -0.33801 49. BD ( 2) C 8- C 9 + 54. 1.67042 -0.32868 54. BD ( 2) C 11- C 12 + 55. 1.64739 -0.32130 44. BD ( 2) C 6- C 7 + 56. 0.38333 0.04264 75. BD*( 2) C 8- C 9 + 57. 0.34341 0.06347 80. BD*( 2) C 11- C 12 + 58. 0.33608 0.06873 70. BD*( 2) C 6- C 7 + 59. 0.02923 0.52642 59. BD*( 1) C 2- C 3 + 60. 0.02872 0.45767 61. BD*( 1) C 3- C 12 + 61. 0.02678 0.17877 58. BD*( 3) N 1- C 2 + 62. 0.02657 0.65884 71. BD*( 1) C 6- C 12 + 63. 0.02511 0.17612 57. BD*( 2) N 1- C 2 + 64. 0.02365 0.17648 77. BD*( 1) C 9-Br 10 + 65. 0.02284 0.67858 79. BD*( 1) C 11- C 12 + 66. 0.02182 0.64541 74. BD*( 1) C 8- C 9 + 67. 0.02170 0.68013 69. BD*( 1) C 6- C 7 + 68. 0.02160 0.64406 78. BD*( 1) C 9- C 11 + 69. 0.02001 0.48692 66. BD*( 1) C 5- C 6 + 70. 0.01753 0.39067 60. BD*( 1) C 3- C 4 + 71. 0.01573 0.52320 62. BD*( 1) C 3- H 13 + 72. 0.01571 0.97490 91. RY ( 1) C 2 + 73. 0.01542 0.66054 72. BD*( 1) C 7- C 8 + 74. 0.01218 0.52075 67. BD*( 1) C 5- H 16 + 75. 0.01210 0.56267 81. BD*( 1) C 11- H 20 + 76. 0.01130 0.56388 73. BD*( 1) C 7- H 18 + 77. 0.01079 0.56985 76. BD*( 1) C 8- H 19 + 78. 0.00927 0.99254 56. BD*( 1) N 1- C 2 + 79. 0.00883 0.52903 68. BD*( 1) C 5- H 17 + 80. 0.00839 0.41485 63. BD*( 1) C 4- C 5 + 81. 0.00752 0.52174 65. BD*( 1) C 4- H 15 + 82. 0.00652 1.08907 119. RY ( 1) C 9 + 83. 0.00652 0.53438 64. BD*( 1) C 4- H 14 + 84. 0.00546 1.34201 132. RY ( 1) C 11 + 85. 0.00537 1.34687 115. RY ( 1) C 8 + 86. 0.00511 1.35939 120. RY ( 2) C 9 + 87. 0.00475 1.39528 111. RY ( 1) C 7 + 88. 0.00437 1.47191 136. RY ( 1) C 12 + 89. 0.00423 1.60764 82. RY ( 1) N 1 + 90. 0.00420 1.53426 107. RY ( 1) C 6 + 91. 0.00380 0.99118 133. RY ( 2) C 11 + 92. 0.00370 1.27228 137. RY ( 2) C 12 + 93. 0.00365 1.01705 92. RY ( 2) C 2 + 94. 0.00343 0.98651 112. RY ( 2) C 7 + 95. 0.00341 1.25661 108. RY ( 2) C 6 + 96. 0.00338 1.01658 116. RY ( 2) C 8 + 97. 0.00260 1.18802 99. RY ( 1) C 4 + 98. 0.00251 1.10018 95. RY ( 1) C 3 + 99. 0.00233 1.09188 103. RY ( 1) C 5 + 100. 0.00203 0.67807 123. RY ( 1)Br 10 + 101. 0.00189 1.13297 96. RY ( 2) C 3 + 102. 0.00185 0.95704 93. RY ( 3) C 2 + 103. 0.00153 0.60930 142. RY ( 1) H 15 + 104. 0.00132 0.61795 143. RY ( 1) H 16 + 105. 0.00132 0.93271 109. RY ( 3) C 6 + 106. 0.00130 1.02724 138. RY ( 3) C 12 + 107. 0.00128 0.95576 94. RY ( 4) C 2 + 108. 0.00124 0.59586 140. RY ( 1) H 13 + 109. 0.00121 0.61489 147. RY ( 1) H 20 + 110. 0.00119 0.60819 146. RY ( 1) H 19 + 111. 0.00113 0.98025 104. RY ( 2) C 5 + 112. 0.00111 0.83131 139. RY ( 4) C 12 + 113. 0.00110 1.08993 97. RY ( 3) C 3 + 114. 0.00101 0.60529 144. RY ( 1) H 17 + 115. 0.00096 0.74222 124. RY ( 2)Br 10 + 116. 0.00092 0.61018 141. RY ( 1) H 14 + 117. 0.00090 1.03598 105. RY ( 3) C 5 + 118. 0.00086 0.97795 100. RY ( 2) C 4 + 119. 0.00079 0.94109 121. RY ( 3) C 9 + 120. 0.00076 0.60935 145. RY ( 1) H 18 + 121. 0.00070 0.83797 110. RY ( 4) C 6 + 122. 0.00061 1.19136 101. RY ( 3) C 4 + 123. 0.00060 1.12411 125. RY ( 3)Br 10 + 124. 0.00052 0.71545 134. RY ( 3) C 11 + 125. 0.00044 0.72155 117. RY ( 3) C 8 + 126. 0.00042 0.94785 102. RY ( 4) C 4 + 127. 0.00039 1.19288 98. RY ( 4) C 3 + 128. 0.00036 0.73153 113. RY ( 3) C 7 + 129. 0.00034 0.71077 122. RY ( 4) C 9 + 130. 0.00033 0.92509 118. RY ( 4) C 8 + 131. 0.00032 0.92754 135. RY ( 4) C 11 + 132. 0.00024 0.80794 126. RY ( 4)Br 10 + 133. 0.00019 1.12999 106. RY ( 4) C 5 + 134. 0.00019 0.92975 114. RY ( 4) C 7 + 135. 0.00010 0.93434 127. RY ( 5)Br 10 + 136. 0.00006 1.72293 83. RY ( 2) N 1 + 137. 0.00004 0.64398 128. RY ( 6)Br 10 + 138. 0.00003 1.84549 84. RY ( 3) N 1 + 139. 0.00003 0.67153 129. RY ( 7)Br 10 + 140. 0.00002 1.57319 85. RY ( 4) N 1 + 141. 0.00002 0.76483 130. RY ( 8)Br 10 + 142. 0.00002 2.47649 86. RY ( 5) N 1 + 143. 0.00001 1.81977 87. RY ( 6) N 1 + 144. 0.00001 1.55940 88. RY ( 7) N 1 + 145. 0.00001 0.71509 131. RY ( 9)Br 10 + 146. 0.00000 1.92816 89. RY ( 8) N 1 + 147. 0.00000 1.92567 90. RY ( 9) N 1 + + NBO analysis completed in 0.45 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 640950 words (4.89 MB) + Maximum scratch memory used by G16NBO was 41786 words (0.32 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-802261.EUF" + Read unf file /home/rpaton/opt/midi/Gau-802261.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr41_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 147 NBsUse= 147 ICharg= 0 Multip= 1 NE= 110 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 147 LenBuf= 2048 NRI=1 N= 147 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 21609 LenBuf= 2048 NRI=1 N= 147 147 + Store file 10524 Len= 21609. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -2999.96221546 dipole= -0.199606914998 1.259898392101 0.888765630843 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C10H8Br1N1\RPATON\25-Sep-2024\0\\# po + p=(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr41_wb97xd_popncreate + d by GaussianPrep\\0,1\N,0,-3.156538,-2.393419,-1.1888\C,0,-2.81158,-1 + .672441,-0.356364\C,0,-2.381864,-0.754359,0.709332\C,0,-3.376296,0.451 + 172,0.849638\C,0,-2.81336,1.536368,-0.112546\C,0,-1.330577,1.232653,-0 + .131437\C,0,-0.277196,2.034815,-0.541246\C,0,1.023723,1.538888,-0.4810 + 4\C,0,1.255398,0.247443,-0.018799\Br,0,3.032195,-0.41258,0.062547\C,0, + 0.204706,-0.569058,0.388814\C,0,-1.079735,-0.056355,0.32972\H,0,-2.296 + 904,-1.313963,1.648479\H,0,-4.408408,0.167013,0.624584\H,0,-3.3272,0.8 + 12779,1.884096\H,0,-3.241911,1.420965,-1.119251\H,0,-3.038212,2.551299 + ,0.23476\H,0,-0.454234,3.044216,-0.905006\H,0,1.860699,2.156445,-0.791 + 779\H,0,0.395805,-1.579264,0.740151\\Version=ES64L-G16RevC.01\State=1- + A\HF=-2999.9622155\RMSD=3.039e-09\Dipole=-0.1996069,1.2598984,0.888765 + 6\Quadrupole=0.3144932,0.3351062,-0.6495994,-6.9775301,-6.040734,-6.02 + 68234\PG=C01 [X(C10H8Br1N1)]\\@ + The archive entry for this job was punched. + + + GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. + + -- MAURICE CHEVALIER + Job cpu time: 0 days 0 hours 3 minutes 43.8 seconds. + Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. + File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:37:10 2024. diff --git a/tests/arbr12/midi/fukui/arbr42_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr42_wb97xd_popn.log new file mode 100644 index 0000000..6ef3349 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr42_wb97xd_popn.log @@ -0,0 +1,3102 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr42_wb97xd_popn.com + Output=popn/arbr42_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-803037.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 803038. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr42_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr42_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -3.42809 -0.4731 -0.05693 + C -1.75863 0.43068 0.00655 + C -1.72173 1.79812 0.24613 + C -0.49474 2.44698 0.26083 + C 0.69824 1.75321 0.06046 + C 0.64163 0.37328 -0.14397 + C -0.58678 -0.27837 -0.19491 + C 1.91622 -0.44742 -0.25554 + C 3.08099 0.37761 -0.7935 + C 3.25398 1.6214 0.09467 + C 2.00703 2.52074 -0.00046 + O 1.66823 -1.61197 -1.05042 + C 2.06168 -2.7519 -0.26945 + C 1.84523 -2.25049 1.16111 + O 2.30744 -0.90149 1.05498 + H -2.64243 2.35047 0.40703 + H -0.46432 3.52228 0.42682 + H -0.61176 -1.33742 -0.42399 + H 3.97722 -0.25252 -0.77582 + H 2.8685 0.65685 -1.8341 + H 4.14314 2.18861 -0.2058 + H 3.40215 1.28481 1.12839 + H 2.02878 3.27858 0.79427 + H 2.0359 3.06659 -0.95791 + H 1.42479 -3.59362 -0.55766 + H 3.11779 -3.00718 -0.44019 + H 2.45556 -2.75596 1.91479 + H 0.78365 -2.29811 1.44857 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.428086 -0.473102 -0.056927 + 2 6 0 -1.758628 0.430680 0.006550 + 3 6 0 -1.721726 1.798121 0.246126 + 4 6 0 -0.494740 2.446975 0.260833 + 5 6 0 0.698240 1.753207 0.060461 + 6 6 0 0.641628 0.373279 -0.143968 + 7 6 0 -0.586783 -0.278374 -0.194909 + 8 6 0 1.916216 -0.447422 -0.255539 + 9 6 0 3.080987 0.377608 -0.793501 + 10 6 0 3.253980 1.621395 0.094670 + 11 6 0 2.007033 2.520736 -0.000455 + 12 8 0 1.668228 -1.611971 -1.050421 + 13 6 0 2.061675 -2.751903 -0.269453 + 14 6 0 1.845227 -2.250489 1.161109 + 15 8 0 2.307444 -0.901489 1.054982 + 16 1 0 -2.642427 2.350472 0.407026 + 17 1 0 -0.464315 3.522278 0.426823 + 18 1 0 -0.611760 -1.337419 -0.423990 + 19 1 0 3.977216 -0.252524 -0.775823 + 20 1 0 2.868497 0.656852 -1.834095 + 21 1 0 4.143143 2.188614 -0.205796 + 22 1 0 3.402147 1.284806 1.128387 + 23 1 0 2.028781 3.278576 0.794271 + 24 1 0 2.035903 3.066586 -0.957911 + 25 1 0 1.424791 -3.593616 -0.557662 + 26 1 0 3.117791 -3.007177 -0.440188 + 27 1 0 2.455556 -2.755956 1.914793 + 28 1 0 0.783648 -2.298113 1.448565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899458 0.000000 + 3 C 2.856914 1.388760 0.000000 + 4 C 4.151185 2.393223 1.388064 0.000000 + 5 C 4.690074 2.790732 2.427493 1.394512 0.000000 + 6 C 4.157705 2.405656 2.787076 2.399044 1.396137 + 7 C 2.851309 1.384400 2.407164 2.764724 2.417399 + 8 C 5.348053 3.787378 4.304504 3.802221 2.534973 + 9 C 6.605625 4.905586 5.115147 4.263769 2.880800 + 10 C 7.004278 5.152844 4.981147 3.842147 2.559365 + 11 C 6.205383 4.306807 3.806129 2.516462 1.518470 + 12 O 5.315681 4.127100 4.980115 4.782558 3.674147 + 13 C 5.947737 4.979932 5.939921 5.817628 4.718455 + 14 C 5.696538 4.637828 5.472805 5.324670 4.307736 + 15 O 5.858000 4.405318 4.916946 4.437918 3.259758 + 16 H 2.967336 2.151066 1.085666 2.154819 3.411288 + 17 H 4.998101 3.377847 2.141600 1.088464 2.148341 + 18 H 2.968749 2.151010 3.393036 3.847637 3.391572 + 19 H 7.443384 5.829132 6.142269 5.325443 3.933702 + 20 H 6.639434 4.984919 5.167201 4.347945 3.082426 + 21 H 8.026855 6.161682 5.895202 4.668453 3.482503 + 22 H 7.151734 5.349920 5.224553 4.158006 2.944653 + 23 H 6.676603 4.803695 4.069215 2.710032 2.153037 + 24 H 6.572392 4.719815 4.144694 2.876353 2.133398 + 25 H 5.791266 5.162117 6.294241 6.390874 5.431249 + 26 H 7.029718 5.983134 6.854403 6.579482 5.363407 + 27 H 6.611834 5.617418 6.401074 6.205668 5.182592 + 28 H 4.830722 3.998610 4.949939 5.055773 4.283377 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.391488 0.000000 + 8 C 1.520057 2.509434 0.000000 + 9 C 2.524358 3.773746 1.525375 0.000000 + 10 C 2.905017 4.294699 2.488426 1.538109 0.000000 + 11 C 2.548823 3.821088 2.980483 2.524935 1.540370 + 12 O 2.411801 2.755986 1.431611 2.453634 3.778955 + 13 C 3.434973 3.624670 2.309109 3.332786 4.547517 + 14 C 3.167970 3.412139 2.294119 3.500642 4.255980 + 15 O 2.416083 3.213573 1.441077 2.377256 2.860607 + 16 H 3.872713 3.390992 5.389659 6.171785 5.949516 + 17 H 3.386016 3.853116 4.678789 4.893599 4.189200 + 18 H 2.139131 1.083826 2.685355 4.088305 4.895665 + 19 H 3.452103 4.600893 2.134573 1.095721 2.189155 + 20 H 2.809962 3.937072 2.148976 1.098164 2.190679 + 21 H 3.944600 5.334637 3.451140 2.180210 1.096644 + 22 H 3.173363 4.483994 2.669055 2.149373 1.097186 + 23 H 3.353392 4.524549 3.872704 3.470414 2.176420 + 24 H 3.140129 4.318496 3.585513 2.889608 2.163381 + 25 H 4.064572 3.894721 3.198642 4.309202 5.564873 + 26 H 4.200787 4.607645 2.833765 3.403374 4.661362 + 27 H 4.161844 4.454782 3.214119 4.188704 4.807445 + 28 H 3.113305 2.942522 2.758938 4.179008 4.826812 + 11 12 13 14 15 + 11 C 0.000000 + 12 O 4.277439 0.000000 + 13 C 5.279779 1.436717 0.000000 + 14 C 4.913247 2.308657 1.531265 0.000000 + 15 O 3.593858 2.312164 2.288791 1.429933 0.000000 + 16 H 4.670386 6.033809 6.972835 6.471207 5.957879 + 17 H 2.700595 5.752434 6.799322 6.260831 5.258036 + 18 H 4.682181 2.380365 3.028515 3.063172 3.301385 + 19 H 3.489096 2.693497 3.189452 3.505559 2.561472 + 20 H 2.752893 2.683719 3.836493 4.297785 3.330161 + 21 H 2.171505 4.613355 5.361462 5.182131 3.808948 + 22 H 2.179025 4.018084 4.477258 3.863079 2.446150 + 23 H 1.098355 5.239307 6.123665 5.544260 4.197448 + 24 H 1.102501 4.693894 5.859134 5.726944 4.457700 + 25 H 6.167235 2.056451 1.094151 2.221470 3.259946 + 26 H 5.655526 2.102431 1.099862 2.180859 2.706680 + 27 H 5.631414 3.274306 2.219480 1.093635 2.049454 + 28 H 5.178575 2.738285 2.188804 1.100840 2.104144 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.473397 0.000000 + 18 H 4.291239 4.935816 0.000000 + 19 H 7.210714 5.951696 4.728582 0.000000 + 20 H 6.185568 4.942677 4.251788 1.782179 0.000000 + 21 H 6.815109 4.838133 5.923649 2.512293 2.573398 + 22 H 6.180039 4.521947 5.039582 2.513982 3.074965 + 23 H 4.778234 2.531785 5.455642 4.327847 3.806162 + 24 H 4.925713 2.894172 5.166280 3.849460 2.695873 + 25 H 7.266710 7.427912 3.042340 4.210150 4.666910 + 26 H 7.912161 7.497798 4.086307 2.905060 3.928133 + 27 H 7.371458 7.082085 4.109815 3.977692 5.086447 + 28 H 5.867890 6.039728 2.525185 4.396728 4.884083 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 1.773693 0.000000 + 23 H 2.580441 2.443949 0.000000 + 24 H 2.403533 3.064964 1.764974 0.000000 + 25 H 6.399018 5.527359 7.029904 6.700145 0.000000 + 26 H 5.301182 4.578472 6.497732 6.191051 1.795539 + 27 H 5.638583 4.224006 6.152502 6.506192 2.806632 + 28 H 5.844128 4.449310 5.751340 6.011594 2.472719 + 26 27 28 + 26 H 0.000000 + 27 H 2.459187 0.000000 + 28 H 3.085188 1.795067 0.000000 + Stoichiometry C12H13BrO2 + Framework group C1[X(C12H13BrO2)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.428086 -0.473102 -0.056927 + 2 6 0 -1.758628 0.430680 0.006550 + 3 6 0 -1.721726 1.798121 0.246126 + 4 6 0 -0.494740 2.446975 0.260833 + 5 6 0 0.698240 1.753207 0.060461 + 6 6 0 0.641628 0.373279 -0.143968 + 7 6 0 -0.586783 -0.278374 -0.194909 + 8 6 0 1.916216 -0.447422 -0.255539 + 9 6 0 3.080987 0.377608 -0.793501 + 10 6 0 3.253980 1.621395 0.094670 + 11 6 0 2.007033 2.520736 -0.000455 + 12 8 0 1.668228 -1.611971 -1.050421 + 13 6 0 2.061675 -2.751903 -0.269453 + 14 6 0 1.845227 -2.250489 1.161109 + 15 8 0 2.307444 -0.901489 1.054982 + 16 1 0 -2.642427 2.350472 0.407026 + 17 1 0 -0.464315 3.522278 0.426823 + 18 1 0 -0.611760 -1.337419 -0.423990 + 19 1 0 3.977216 -0.252524 -0.775823 + 20 1 0 2.868497 0.656852 -1.834095 + 21 1 0 4.143143 2.188614 -0.205796 + 22 1 0 3.402147 1.284806 1.128387 + 23 1 0 2.028781 3.278576 0.794271 + 24 1 0 2.035903 3.066586 -0.957911 + 25 1 0 1.424791 -3.593616 -0.557662 + 26 1 0 3.117791 -3.007177 -0.440188 + 27 1 0 2.455556 -2.755956 1.914793 + 28 1 0 0.783648 -2.298113 1.448565 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.7808609 0.2925381 0.2276085 + Standard basis: MIDIx (5D, 7F) + There are 193 symmetry adapted cartesian basis functions of A symmetry. + There are 189 symmetry adapted basis functions of A symmetry. + 189 basis functions, 324 primitive gaussians, 193 cartesian basis functions + 68 alpha electrons 68 beta electrons + nuclear repulsion energy 1334.7905113630 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1334.7686891290 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 + NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3173.84343565 A.U. after 15 cycles + NFock= 15 Conv=0.83D-08 -V/T= 2.0030 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14120 -62.57510 -56.16407 -56.15983 -56.15969 + Alpha occ. eigenvalues -- -19.16292 -19.16110 -10.34075 -10.28786 -10.28738 + Alpha occ. eigenvalues -- -10.28659 -10.25169 -10.24603 -10.24503 -10.24199 + Alpha occ. eigenvalues -- -10.24090 -10.23935 -10.23144 -10.22885 -8.88348 + Alpha occ. eigenvalues -- -6.66824 -6.65405 -6.65394 -2.77134 -2.76640 + Alpha occ. eigenvalues -- -2.76621 -2.75454 -2.75449 -1.19247 -1.09436 + Alpha occ. eigenvalues -- -0.99286 -0.94021 -0.89898 -0.88130 -0.85423 + Alpha occ. eigenvalues -- -0.83036 -0.79413 -0.73452 -0.72858 -0.71193 + Alpha occ. eigenvalues -- -0.69481 -0.64006 -0.61361 -0.59778 -0.57837 + Alpha occ. eigenvalues -- -0.57561 -0.56932 -0.53408 -0.52665 -0.52222 + Alpha occ. eigenvalues -- -0.50744 -0.49690 -0.49222 -0.48691 -0.46462 + Alpha occ. eigenvalues -- -0.46173 -0.45072 -0.43562 -0.42874 -0.41236 + Alpha occ. eigenvalues -- -0.41104 -0.40409 -0.38071 -0.35827 -0.35139 + Alpha occ. eigenvalues -- -0.32862 -0.32781 -0.30353 + Alpha virt. eigenvalues -- 0.06172 0.06313 0.09627 0.17102 0.17937 + Alpha virt. eigenvalues -- 0.19680 0.20456 0.20703 0.21918 0.22438 + Alpha virt. eigenvalues -- 0.22779 0.23871 0.25073 0.25283 0.25886 + Alpha virt. eigenvalues -- 0.27130 0.27775 0.29213 0.29849 0.31155 + Alpha virt. eigenvalues -- 0.31846 0.32992 0.34631 0.37212 0.37500 + Alpha virt. eigenvalues -- 0.38244 0.39806 0.41259 0.43449 0.45290 + Alpha virt. eigenvalues -- 0.47066 0.55042 0.58041 0.59452 0.60201 + Alpha virt. eigenvalues -- 0.61193 0.64861 0.65054 0.65778 0.67701 + Alpha virt. eigenvalues -- 0.68634 0.69123 0.69736 0.71272 0.72640 + Alpha virt. eigenvalues -- 0.74049 0.76023 0.76535 0.77364 0.79445 + Alpha virt. eigenvalues -- 0.83105 0.83635 0.84505 0.86135 0.86739 + Alpha virt. eigenvalues -- 0.87268 0.88393 0.89618 0.90238 0.91120 + Alpha virt. eigenvalues -- 0.92906 0.95929 0.96200 0.96511 0.97386 + Alpha virt. eigenvalues -- 0.97540 0.99033 0.99875 1.00426 1.00874 + Alpha virt. eigenvalues -- 1.01994 1.02366 1.02794 1.03304 1.04015 + Alpha virt. eigenvalues -- 1.05019 1.05310 1.06881 1.07320 1.08990 + Alpha virt. eigenvalues -- 1.09515 1.11126 1.12061 1.13540 1.15800 + Alpha virt. eigenvalues -- 1.18132 1.19044 1.19881 1.25022 1.25264 + Alpha virt. eigenvalues -- 1.34494 1.36992 1.40367 1.42527 1.45227 + Alpha virt. eigenvalues -- 1.50836 1.53958 1.56921 1.60417 1.64180 + Alpha virt. eigenvalues -- 1.66295 1.68889 1.71252 1.76797 1.79589 + Alpha virt. eigenvalues -- 1.83523 1.88543 1.91628 1.94363 1.97318 + Alpha virt. eigenvalues -- 2.01960 2.07386 2.09578 2.12173 2.14410 + Alpha virt. eigenvalues -- 2.25099 2.38822 2.45701 2.48965 2.58635 + Alpha virt. eigenvalues -- 2.69630 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.940336 0.210601 -0.038264 0.001885 0.000286 0.002397 + 2 C 0.210601 5.096924 0.456130 -0.027399 -0.055296 -0.007373 + 3 C -0.038264 0.456130 4.960389 0.495626 -0.017927 -0.045711 + 4 C 0.001885 -0.027399 0.495626 4.909124 0.477761 -0.012228 + 5 C 0.000286 -0.055296 -0.017927 0.477761 5.116274 0.404321 + 6 C 0.002397 -0.007373 -0.045711 -0.012228 0.404321 5.269921 + 7 C -0.040368 0.430657 -0.032862 -0.032116 0.000856 0.429528 + 8 C -0.000045 0.001556 0.000419 0.000241 -0.000749 0.271368 + 9 C 0.000000 0.000140 -0.000046 0.000189 -0.005133 -0.107711 + 10 C 0.000000 -0.000068 -0.000023 0.001798 -0.056104 0.001699 + 11 C 0.000001 0.000511 0.000831 -0.022302 0.271531 -0.006635 + 12 O -0.000001 0.000957 -0.000017 0.000004 0.000852 -0.056740 + 13 C -0.000000 -0.000073 0.000002 0.000000 -0.000079 0.010107 + 14 C 0.000001 0.000069 -0.000008 0.000004 -0.000005 -0.007045 + 15 O 0.000000 0.000029 -0.000014 0.000026 -0.003229 -0.035831 + 16 H 0.000682 -0.021834 0.393479 -0.017469 0.002750 -0.000022 + 17 H -0.000059 0.003109 -0.022379 0.399944 -0.026110 0.003081 + 18 H 0.000722 -0.010052 0.002115 0.000118 0.002488 -0.022145 + 19 H -0.000000 -0.000002 0.000001 -0.000001 -0.000345 0.007106 + 20 H -0.000000 -0.000008 0.000005 -0.000164 -0.000207 0.002325 + 21 H 0.000000 0.000001 -0.000001 -0.000002 0.005067 -0.000641 + 22 H -0.000000 -0.000001 0.000004 -0.000173 0.000011 0.001626 + 23 H -0.000000 -0.000001 0.000152 -0.004717 -0.031380 0.002535 + 24 H -0.000000 0.000003 0.000059 -0.005714 -0.031372 -0.002518 + 25 H 0.000000 -0.000023 0.000000 -0.000000 0.000004 0.000265 + 26 H -0.000000 0.000003 -0.000000 -0.000000 0.000011 -0.000714 + 27 H 0.000000 0.000002 -0.000000 0.000000 -0.000007 -0.000435 + 28 H -0.000018 0.000141 0.000011 -0.000021 0.000337 0.000390 + 7 8 9 10 11 12 + 1 Br -0.040368 -0.000045 0.000000 0.000000 0.000001 -0.000001 + 2 C 0.430657 0.001556 0.000140 -0.000068 0.000511 0.000957 + 3 C -0.032862 0.000419 -0.000046 -0.000023 0.000831 -0.000017 + 4 C -0.032116 0.000241 0.000189 0.001798 -0.022302 0.000004 + 5 C 0.000856 -0.000749 -0.005133 -0.056104 0.271531 0.000852 + 6 C 0.429528 0.271368 -0.107711 0.001699 -0.006635 -0.056740 + 7 C 4.988577 -0.002504 0.001369 0.000059 0.000571 -0.007742 + 8 C -0.002504 4.562942 0.358054 -0.079045 -0.011377 0.220321 + 9 C 0.001369 0.358054 5.366049 0.244406 -0.079649 -0.040377 + 10 C 0.000059 -0.079045 0.244406 5.329449 0.301349 0.002882 + 11 C 0.000571 -0.011377 -0.079649 0.301349 5.178037 -0.000073 + 12 O -0.007742 0.220321 -0.040377 0.002882 -0.000073 8.462267 + 13 C 0.000672 -0.068214 -0.002545 -0.000061 0.000001 0.174256 + 14 C -0.001029 -0.064921 0.009991 -0.000380 -0.000014 -0.025927 + 15 O -0.004802 0.203616 -0.064118 -0.000136 -0.001303 -0.036651 + 16 H 0.002695 0.000004 0.000000 0.000001 -0.000032 0.000000 + 17 H -0.000017 -0.000048 0.000015 0.000117 -0.004732 0.000000 + 18 H 0.371221 -0.005985 0.000672 -0.000055 -0.000049 0.021129 + 19 H -0.000001 -0.028978 0.373203 -0.028485 0.005641 0.001395 + 20 H 0.000055 -0.034899 0.372091 -0.029461 -0.003280 0.001801 + 21 H -0.000006 0.006588 -0.031665 0.389573 -0.034736 -0.000030 + 22 H -0.000082 -0.009631 -0.036379 0.382045 -0.031895 0.000078 + 23 H -0.000047 -0.000236 0.005706 -0.032841 0.391716 0.000000 + 24 H -0.000014 0.000253 -0.002525 -0.031419 0.389075 0.000002 + 25 H 0.000265 0.006355 -0.000326 0.000007 0.000001 -0.024103 + 26 H -0.000006 -0.000665 0.002507 -0.000188 0.000002 -0.026132 + 27 H 0.000004 0.006964 0.000162 -0.000004 -0.000000 0.002210 + 28 H 0.005396 -0.002076 -0.000298 -0.000050 0.000009 -0.002145 + 13 14 15 16 17 18 + 1 Br -0.000000 0.000001 0.000000 0.000682 -0.000059 0.000722 + 2 C -0.000073 0.000069 0.000029 -0.021834 0.003109 -0.010052 + 3 C 0.000002 -0.000008 -0.000014 0.393479 -0.022379 0.002115 + 4 C 0.000000 0.000004 0.000026 -0.017469 0.399944 0.000118 + 5 C -0.000079 -0.000005 -0.003229 0.002750 -0.026110 0.002488 + 6 C 0.010107 -0.007045 -0.035831 -0.000022 0.003081 -0.022145 + 7 C 0.000672 -0.001029 -0.004802 0.002695 -0.000017 0.371221 + 8 C -0.068214 -0.064921 0.203616 0.000004 -0.000048 -0.005985 + 9 C -0.002545 0.009991 -0.064118 0.000000 0.000015 0.000672 + 10 C -0.000061 -0.000380 -0.000136 0.000001 0.000117 -0.000055 + 11 C 0.000001 -0.000014 -0.001303 -0.000032 -0.004732 -0.000049 + 12 O 0.174256 -0.025927 -0.036651 0.000000 0.000000 0.021129 + 13 C 4.948180 0.336384 -0.033444 -0.000000 -0.000000 -0.002123 + 14 C 0.336384 4.957621 0.166691 0.000000 0.000000 -0.000170 + 15 O -0.033444 0.166691 8.481876 0.000000 0.000001 -0.000132 + 16 H -0.000000 0.000000 0.000000 0.435472 -0.004145 -0.000060 + 17 H -0.000000 0.000000 0.000001 -0.004145 0.455469 0.000006 + 18 H -0.002123 -0.000170 -0.000132 -0.000060 0.000006 0.435291 + 19 H 0.001516 -0.000632 0.003569 0.000000 -0.000000 -0.000022 + 20 H 0.000177 -0.000273 0.003198 -0.000000 0.000000 -0.000006 + 21 H -0.000000 0.000009 -0.000018 -0.000000 -0.000004 0.000000 + 22 H 0.000092 -0.000279 0.014429 0.000000 -0.000004 0.000001 + 23 H -0.000000 -0.000002 0.000031 -0.000004 0.002922 0.000001 + 24 H -0.000000 0.000001 -0.000010 0.000000 0.000767 0.000003 + 25 H 0.381135 -0.030143 0.002454 -0.000000 0.000000 -0.000967 + 26 H 0.368163 -0.039765 -0.000037 0.000000 0.000000 0.000291 + 27 H -0.027626 0.380115 -0.022616 -0.000000 0.000000 0.000057 + 28 H -0.043835 0.370331 -0.023961 -0.000000 -0.000000 0.001800 + 19 20 21 22 23 24 + 1 Br -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 2 C -0.000002 -0.000008 0.000001 -0.000001 -0.000001 0.000003 + 3 C 0.000001 0.000005 -0.000001 0.000004 0.000152 0.000059 + 4 C -0.000001 -0.000164 -0.000002 -0.000173 -0.004717 -0.005714 + 5 C -0.000345 -0.000207 0.005067 0.000011 -0.031380 -0.031372 + 6 C 0.007106 0.002325 -0.000641 0.001626 0.002535 -0.002518 + 7 C -0.000001 0.000055 -0.000006 -0.000082 -0.000047 -0.000014 + 8 C -0.028978 -0.034899 0.006588 -0.009631 -0.000236 0.000253 + 9 C 0.373203 0.372091 -0.031665 -0.036379 0.005706 -0.002525 + 10 C -0.028485 -0.029461 0.389573 0.382045 -0.032841 -0.031419 + 11 C 0.005641 -0.003280 -0.034736 -0.031895 0.391716 0.389075 + 12 O 0.001395 0.001801 -0.000030 0.000078 0.000000 0.000002 + 13 C 0.001516 0.000177 -0.000000 0.000092 -0.000000 -0.000000 + 14 C -0.000632 -0.000273 0.000009 -0.000279 -0.000002 0.000001 + 15 O 0.003569 0.003198 -0.000018 0.014429 0.000031 -0.000010 + 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 + 17 H -0.000000 0.000000 -0.000004 -0.000004 0.002922 0.000767 + 18 H -0.000022 -0.000006 0.000000 0.000001 0.000001 0.000003 + 19 H 0.496479 -0.020512 -0.002478 -0.001387 -0.000131 -0.000184 + 20 H -0.020512 0.504728 -0.002846 0.004112 -0.000063 0.003511 + 21 H -0.002478 -0.002846 0.505033 -0.023964 -0.000251 -0.004592 + 22 H -0.001387 0.004112 -0.023964 0.488194 -0.004562 0.003814 + 23 H -0.000131 -0.000063 -0.000251 -0.004562 0.496854 -0.026449 + 24 H -0.000184 0.003511 -0.004592 0.003814 -0.026449 0.500721 + 25 H 0.000040 0.000004 -0.000000 -0.000001 -0.000000 0.000000 + 26 H -0.000239 -0.000003 0.000004 0.000017 -0.000000 0.000000 + 27 H -0.000161 -0.000003 0.000000 -0.000051 0.000000 -0.000000 + 28 H 0.000056 0.000023 -0.000000 0.000055 -0.000000 -0.000000 + 25 26 27 28 + 1 Br 0.000000 -0.000000 0.000000 -0.000018 + 2 C -0.000023 0.000003 0.000002 0.000141 + 3 C 0.000000 -0.000000 -0.000000 0.000011 + 4 C -0.000000 -0.000000 0.000000 -0.000021 + 5 C 0.000004 0.000011 -0.000007 0.000337 + 6 C 0.000265 -0.000714 -0.000435 0.000390 + 7 C 0.000265 -0.000006 0.000004 0.005396 + 8 C 0.006355 -0.000665 0.006964 -0.002076 + 9 C -0.000326 0.002507 0.000162 -0.000298 + 10 C 0.000007 -0.000188 -0.000004 -0.000050 + 11 C 0.000001 0.000002 -0.000000 0.000009 + 12 O -0.024103 -0.026132 0.002210 -0.002145 + 13 C 0.381135 0.368163 -0.027626 -0.043835 + 14 C -0.030143 -0.039765 0.380115 0.370331 + 15 O 0.002454 -0.000037 -0.022616 -0.023961 + 16 H -0.000000 0.000000 -0.000000 -0.000000 + 17 H 0.000000 0.000000 0.000000 -0.000000 + 18 H -0.000967 0.000291 0.000057 0.001800 + 19 H 0.000040 -0.000239 -0.000161 0.000056 + 20 H 0.000004 -0.000003 -0.000003 0.000023 + 21 H -0.000000 0.000004 0.000000 -0.000000 + 22 H -0.000001 0.000017 -0.000051 0.000055 + 23 H -0.000000 -0.000000 0.000000 -0.000000 + 24 H 0.000000 0.000000 -0.000000 -0.000000 + 25 H 0.503480 -0.034007 0.001176 -0.000951 + 26 H -0.034007 0.546021 -0.002200 0.003985 + 27 H 0.001176 -0.002200 0.496812 -0.032529 + 28 H -0.000951 0.003985 -0.032529 0.535065 + Mulliken charges: + 1 + 1 Br -0.078157 + 2 C -0.078702 + 3 C -0.151972 + 4 C -0.164415 + 5 C -0.054605 + 6 C -0.100920 + 7 C -0.110328 + 8 C 0.670695 + 9 C -0.363783 + 10 C -0.395063 + 11 C -0.343200 + 12 O -0.668215 + 13 C -0.042684 + 14 C -0.050628 + 15 O -0.649618 + 16 H 0.208483 + 17 H 0.192067 + 18 H 0.205848 + 19 H 0.194551 + 20 H 0.199696 + 21 H 0.194958 + 22 H 0.213933 + 23 H 0.200766 + 24 H 0.206587 + 25 H 0.195337 + 26 H 0.182954 + 27 H 0.198129 + 28 H 0.188286 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.078157 + 2 C -0.078702 + 3 C 0.056511 + 4 C 0.027652 + 5 C -0.054605 + 6 C -0.100920 + 7 C 0.095520 + 8 C 0.670695 + 9 C 0.030464 + 10 C 0.013828 + 11 C 0.064153 + 12 O -0.668215 + 13 C 0.335607 + 14 C 0.335788 + 15 O -0.649618 + Electronic spatial extent (au): = 4468.1948 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.9390 Y= -0.2875 Z= 0.5393 Tot= 2.0331 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -98.5748 YY= -85.5098 ZZ= -104.3621 + XY= -2.7162 XZ= -0.7971 YZ= -2.2925 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4259 YY= 10.6391 ZZ= -8.2132 + XY= -2.7162 XZ= -0.7971 YZ= -2.2925 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -81.4465 YYY= -40.3638 ZZZ= 0.6601 XYY= -16.1795 + XXY= -12.9562 XXZ= -2.7415 XZZ= -30.1790 YZZ= -11.3915 + YYZ= 9.6270 XYZ= -8.2430 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3231.1633 YYYY= -1479.9714 ZZZZ= -298.7083 XXXY= 28.1869 + XXXZ= -5.9627 YYYX= -23.9996 YYYZ= 3.9239 ZZZX= 16.9037 + ZZZY= -11.5382 XXYY= -754.1573 XXZZ= -615.7085 YYZZ= -319.0418 + XXYZ= -6.3362 YYXZ= 13.4817 ZZXY= 14.0782 + N-N= 1.334768689129D+03 E-N=-1.021558143232D+04 KE= 3.164376538187D+03 + There are a total of 636658 grid points. + ElSum from density= 136.0000113571 + ElSum from atomic densities= 136.0000387973 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.528185 17.528185 -0.020311 -0.010707 -0.004223 + 2 C 2.997727 2.997727 -0.048287 -0.023720 -0.003666 + 3 C 3.022197 3.022197 -0.022578 0.033154 0.008226 + 4 C 3.020725 3.020725 -0.000046 0.043687 0.005842 + 5 C 2.999274 2.999274 0.051477 0.030481 -0.000274 + 6 C 3.007819 3.007819 0.045490 -0.019816 -0.003946 + 7 C 3.022864 3.022864 0.005524 -0.019179 -0.006345 + 8 C 2.924001 2.924001 0.000320 -0.024134 -0.005452 + 9 C 3.025371 3.025371 -0.003458 0.021109 0.015732 + 10 C 3.020540 3.020540 -0.019179 0.002044 -0.023818 + 11 C 3.019682 3.019682 0.006133 -0.024392 0.007167 + 12 O 4.089830 4.089830 0.047494 -0.002686 0.110062 + 13 C 2.983556 2.983556 -0.013670 -0.001938 -0.007154 + 14 C 2.984144 2.984144 0.020378 -0.003646 0.008383 + 15 O 4.090860 4.090860 -0.055490 -0.069401 -0.076751 + 16 H 0.476675 0.476675 -0.128204 0.098041 0.026188 + 17 H 0.478072 0.478072 -0.001756 0.156607 0.024533 + 18 H 0.479851 0.479851 -0.016048 -0.144327 -0.032435 + 19 H 0.483650 0.483650 0.124862 -0.078307 -0.001186 + 20 H 0.484006 0.484006 -0.020336 0.035029 -0.139631 + 21 H 0.485382 0.485382 0.118272 0.075596 -0.039390 + 22 H 0.485872 0.485872 0.030713 -0.027355 0.134904 + 23 H 0.483306 0.483306 0.009264 0.102496 0.105014 + 24 H 0.484320 0.484320 0.010073 0.076564 -0.123339 + 25 H 0.477594 0.477594 -0.081773 -0.119950 -0.034420 + 26 H 0.483777 0.483777 0.131912 -0.044909 -0.015738 + 27 H 0.476533 0.476533 0.078914 -0.075378 0.103400 + 28 H 0.484193 0.484193 -0.123597 -0.029390 0.047079 + Tot 68.000006 68.000006 0.126094 -0.044428 0.078762 + + Dip from Atomic Chgs 0.636734 -0.068692 0.133390 + Total Dipole 0.762828 -0.113119 0.212152 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.056370 0.000000 -0.020311 -0.010707 -0.004223 -0.041526 + 2 C 0.004546 0.000000 -0.048287 -0.023720 -0.003666 -0.016550 + 3 C -0.044395 0.000000 -0.022578 0.033154 0.008226 -0.097755 + 4 C -0.041449 0.000000 -0.000046 0.043687 0.005842 -0.094417 + 5 C 0.001452 0.000000 0.051477 0.030481 -0.000274 -0.010132 + 6 C -0.015639 0.000000 0.045490 -0.019816 -0.003946 -0.017757 + 7 C -0.045727 0.000000 0.005524 -0.019179 -0.006345 -0.095368 + 8 C 0.151999 0.000000 0.000320 -0.024134 -0.005452 0.182550 + 9 C -0.050742 0.000000 -0.003458 0.021109 0.015732 -0.148585 + 10 C -0.041081 0.000000 -0.019179 0.002044 -0.023818 -0.147272 + 11 C -0.039365 0.000000 0.006133 -0.024392 0.007167 -0.140699 + 12 O -0.179659 0.000000 0.047494 -0.002686 0.110062 -0.261915 + 13 C 0.032888 0.000000 -0.013670 -0.001938 -0.007154 -0.044448 + 14 C 0.031713 0.000000 0.020378 -0.003646 0.008383 -0.045216 + 15 O -0.181719 0.000000 -0.055490 -0.069401 -0.076751 -0.263738 + 16 H 0.046650 0.000000 -0.128204 0.098041 0.026188 0.103158 + 17 H 0.043857 0.000000 -0.001756 0.156607 0.024533 0.100156 + 18 H 0.040299 0.000000 -0.016048 -0.144327 -0.032435 0.104365 + 19 H 0.032700 0.000000 0.124862 -0.078307 -0.001186 0.092734 + 20 H 0.031988 0.000000 -0.020336 0.035029 -0.139631 0.090186 + 21 H 0.029237 0.000000 0.118272 0.075596 -0.039390 0.083229 + 22 H 0.028255 0.000000 0.030713 -0.027355 0.134904 0.088031 + 23 H 0.033388 0.000000 0.009264 0.102496 0.105014 0.088213 + 24 H 0.031359 0.000000 0.010073 0.076564 -0.123339 0.086278 + 25 H 0.044813 0.000000 -0.081773 -0.119950 -0.034420 0.107020 + 26 H 0.032447 0.000000 0.131912 -0.044909 -0.015738 0.095237 + 27 H 0.046933 0.000000 0.078914 -0.075378 0.103400 0.109347 + 28 H 0.031613 0.000000 -0.123597 -0.029390 0.047079 0.094862 + Tot -0.000011 0.000000 0.126094 -0.044428 0.078762 -0.000011 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.056370 -0.041526 + 2 C 0.004546 -0.016550 + 3 C 0.002255 0.005403 + 4 C 0.002408 0.005738 + 5 C 0.001452 -0.010132 + 6 C -0.015639 -0.017757 + 7 C -0.005428 0.008998 + 8 C 0.151999 0.182550 + 9 C 0.013945 0.034336 + 10 C 0.016411 0.023988 + 11 C 0.025383 0.033792 + 12 O -0.179659 -0.261915 + 13 C 0.110148 0.157809 + 14 C 0.110259 0.158993 + 15 O -0.181719 -0.263738 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.147993303280E-02 + EQQ+QD+DD= 0.147993303280E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-803038.EIn" + output file "/home/rpaton/opt/midi/Gau-803038.EOu" + message file "/home/rpaton/opt/midi/Gau-803038.EMs" + fchk file "/home/rpaton/opt/midi/Gau-803038.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-803038.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-803038.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 109 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 109 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 109 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 192 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 192 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 192 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 327 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 28 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 60 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 60 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 112 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 28 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 28 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 28 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 28 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 28 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 28 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 28 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 28 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 28 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 28 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 84 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 84 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 17955 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17955 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 17955 length 17955 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 17955 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 35721 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 53865 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 189 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 35721 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17955 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17955 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17955 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17955 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-803038 + + Job title: arbr42_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -19.94000 + 2 Br 1 s Cor( 1s) 2.00000 -451.76473 + 3 Br 1 s Cor( 2s) 1.99999 -79.89431 + 4 Br 1 s Val( 4s) 1.86991 -0.76266 + 5 Br 1 s Ryd( 5s) 0.00289 0.85721 + 6 Br 1 px Cor( 3p) 2.00000 -7.16431 + 7 Br 1 px Cor( 2p) 1.99999 -55.66329 + 8 Br 1 px Val( 4p) 1.31703 -0.25540 + 9 Br 1 px Ryd( 5p) 0.00303 0.74800 + 10 Br 1 py Cor( 3p) 2.00000 -7.15634 + 11 Br 1 py Cor( 2p) 1.99999 -55.66131 + 12 Br 1 py Val( 4p) 1.78549 -0.32632 + 13 Br 1 py Ryd( 5p) 0.00180 0.76233 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15315 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66048 + 16 Br 1 pz Val( 4p) 1.94665 -0.35098 + 17 Br 1 pz Ryd( 5p) 0.00078 0.73753 + 18 Br 1 dxy Cor( 3d) 1.99950 -2.76595 + 19 Br 1 dxy Ryd( 4d) 0.00369 0.98486 + 20 Br 1 dxz Cor( 3d) 1.99989 -2.76335 + 21 Br 1 dxz Ryd( 4d) 0.00169 0.71838 + 22 Br 1 dyz Cor( 3d) 1.99996 -2.75710 + 23 Br 1 dyz Ryd( 4d) 0.00051 0.67721 + 24 Br 1 dx2y2 Cor( 3d) 1.99962 -2.76585 + 25 Br 1 dx2y2 Ryd( 4d) 0.00197 0.94900 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.75842 + 27 Br 1 dz2 Ryd( 4d) 0.00157 0.77200 + + 28 C 2 s Cor( 1s) 1.99989 -10.28556 + 29 C 2 s Val( 2s) 0.93071 -0.12832 + 30 C 2 s Ryd( 3s) 0.00053 0.72419 + 31 C 2 px Val( 2p) 1.02198 -0.10207 + 32 C 2 px Ryd( 3p) 0.00693 1.30805 + 33 C 2 py Val( 2p) 1.08688 -0.07110 + 34 C 2 py Ryd( 3p) 0.00726 1.16146 + 35 C 2 pz Val( 2p) 1.07688 -0.14697 + 36 C 2 pz Ryd( 3p) 0.00104 0.96208 + + 37 C 3 s Cor( 1s) 1.99986 -10.24192 + 38 C 3 s Val( 2s) 0.94519 -0.07452 + 39 C 3 s Ryd( 3s) 0.00091 0.73714 + 40 C 3 px Val( 2p) 1.18306 -0.05780 + 41 C 3 px Ryd( 3p) 0.00647 1.27106 + 42 C 3 py Val( 2p) 1.10353 -0.04054 + 43 C 3 py Ryd( 3p) 0.00504 1.10333 + 44 C 3 pz Val( 2p) 1.00369 -0.11557 + 45 C 3 pz Ryd( 3p) 0.00059 0.94725 + + 46 C 4 s Cor( 1s) 1.99986 -10.23779 + 47 C 4 s Val( 2s) 0.93696 -0.06497 + 48 C 4 s Ryd( 3s) 0.00072 0.75288 + 49 C 4 px Val( 2p) 1.06594 -0.00980 + 50 C 4 px Ryd( 3p) 0.00467 1.04980 + 51 C 4 py Val( 2p) 1.20511 -0.07076 + 52 C 4 py Ryd( 3p) 0.00552 1.39039 + 53 C 4 pz Val( 2p) 1.01166 -0.11430 + 54 C 4 pz Ryd( 3p) 0.00039 0.95597 + + 55 C 5 s Cor( 1s) 1.99989 -10.24888 + 56 C 5 s Val( 2s) 0.84981 -0.02826 + 57 C 5 s Ryd( 3s) 0.00093 0.75890 + 58 C 5 px Val( 2p) 1.08636 -0.03504 + 59 C 5 px Ryd( 3p) 0.00519 1.48716 + 60 C 5 py Val( 2p) 1.08741 -0.02058 + 61 C 5 py Ryd( 3p) 0.00386 1.35369 + 62 C 5 pz Val( 2p) 0.98248 -0.10394 + 63 C 5 pz Ryd( 3p) 0.00117 1.03480 + + 64 C 6 s Cor( 1s) 1.99987 -10.24303 + 65 C 6 s Val( 2s) 0.85185 -0.02386 + 66 C 6 s Ryd( 3s) 0.00211 0.77664 + 67 C 6 px Val( 2p) 1.09399 -0.04119 + 68 C 6 px Ryd( 3p) 0.00535 1.48890 + 69 C 6 py Val( 2p) 1.09630 -0.02879 + 70 C 6 py Ryd( 3p) 0.00431 1.42457 + 71 C 6 pz Val( 2p) 1.01420 -0.10763 + 72 C 6 pz Ryd( 3p) 0.00156 1.05664 + + 73 C 7 s Cor( 1s) 1.99985 -10.23865 + 74 C 7 s Val( 2s) 0.93149 -0.05656 + 75 C 7 s Ryd( 3s) 0.00125 0.75810 + 76 C 7 px Val( 2p) 1.06491 -0.01516 + 77 C 7 px Ryd( 3p) 0.00649 1.04953 + 78 C 7 py Val( 2p) 1.22151 -0.07911 + 79 C 7 py Ryd( 3p) 0.00696 1.36948 + 80 C 7 pz Val( 2p) 0.99724 -0.11096 + 81 C 7 pz Ryd( 3p) 0.00066 0.97851 + + 82 C 8 s Cor( 1s) 1.99977 -10.33759 + 83 C 8 s Val( 2s) 0.85358 -0.12083 + 84 C 8 s Ryd( 3s) 0.00257 1.23418 + 85 C 8 px Val( 2p) 1.02506 -0.07385 + 86 C 8 px Ryd( 3p) 0.00707 1.22305 + 87 C 8 py Val( 2p) 0.83942 -0.04712 + 88 C 8 py Ryd( 3p) 0.00561 1.31545 + 89 C 8 pz Val( 2p) 0.71023 -0.01896 + 90 C 8 pz Ryd( 3p) 0.00772 1.14206 + + 91 C 9 s Cor( 1s) 1.99976 -10.22555 + 92 C 9 s Val( 2s) 1.03594 -0.16286 + 93 C 9 s Ryd( 3s) 0.00088 1.24220 + 94 C 9 px Val( 2p) 1.16847 -0.09842 + 95 C 9 px Ryd( 3p) 0.00264 1.08458 + 96 C 9 py Val( 2p) 1.11310 -0.08178 + 97 C 9 py Ryd( 3p) 0.00315 1.06574 + 98 C 9 pz Val( 2p) 1.19567 -0.09727 + 99 C 9 pz Ryd( 3p) 0.00180 1.07094 + + 100 C 10 s Cor( 1s) 1.99976 -10.22828 + 101 C 10 s Val( 2s) 1.03268 -0.16230 + 102 C 10 s Ryd( 3s) 0.00068 1.26290 + 103 C 10 px Val( 2p) 1.15228 -0.08712 + 104 C 10 px Ryd( 3p) 0.00194 1.09031 + 105 C 10 py Val( 2p) 1.09201 -0.07230 + 106 C 10 py Ryd( 3p) 0.00239 1.05740 + 107 C 10 pz Val( 2p) 1.21753 -0.10002 + 108 C 10 pz Ryd( 3p) 0.00162 1.07075 + + 109 C 11 s Cor( 1s) 1.99976 -10.23595 + 110 C 11 s Val( 2s) 1.02552 -0.15771 + 111 C 11 s Ryd( 3s) 0.00094 1.24231 + 112 C 11 px Val( 2p) 1.03821 -0.05901 + 113 C 11 px Ryd( 3p) 0.00210 0.99727 + 114 C 11 py Val( 2p) 1.17141 -0.09623 + 115 C 11 py Ryd( 3p) 0.00226 1.03168 + 116 C 11 pz Val( 2p) 1.26554 -0.11775 + 117 C 11 pz Ryd( 3p) 0.00173 1.13276 + + 118 O 12 s Cor( 1s) 1.99985 -19.15896 + 119 O 12 s Val( 2s) 1.62798 -0.76132 + 120 O 12 s Ryd( 3s) 0.00097 1.95556 + 121 O 12 px Val( 2p) 1.87423 -0.35397 + 122 O 12 px Ryd( 3p) 0.00139 1.81741 + 123 O 12 py Val( 2p) 1.32138 -0.27772 + 124 O 12 py Ryd( 3p) 0.00022 2.09993 + 125 O 12 pz Val( 2p) 1.70233 -0.34808 + 126 O 12 pz Ryd( 3p) 0.00125 1.82879 + 127 O 12 dxy Ryd( 3d) 0.00085 2.07489 + 128 O 12 dxz Ryd( 3d) 0.00260 2.00878 + 129 O 12 dyz Ryd( 3d) 0.00465 2.25949 + 130 O 12 dx2y2 Ryd( 3d) 0.00140 2.11682 + 131 O 12 dz2 Ryd( 3d) 0.00222 1.98830 + + 132 C 13 s Cor( 1s) 1.99977 -10.28447 + 133 C 13 s Val( 2s) 1.05637 -0.21269 + 134 C 13 s Ryd( 3s) 0.00115 1.08259 + 135 C 13 px Val( 2p) 1.21728 -0.11783 + 136 C 13 px Ryd( 3p) 0.00229 1.08513 + 137 C 13 py Val( 2p) 0.95015 -0.07356 + 138 C 13 py Ryd( 3p) 0.00235 0.99725 + 139 C 13 pz Val( 2p) 0.95300 -0.07882 + 140 C 13 pz Ryd( 3p) 0.00314 0.91610 + + 141 C 14 s Cor( 1s) 1.99977 -10.28348 + 142 C 14 s Val( 2s) 1.05444 -0.21101 + 143 C 14 s Ryd( 3s) 0.00133 1.07721 + 144 C 14 px Val( 2p) 1.20862 -0.11586 + 145 C 14 px Ryd( 3p) 0.00246 1.08110 + 146 C 14 py Val( 2p) 0.79020 -0.05097 + 147 C 14 py Ryd( 3p) 0.00404 0.94618 + 148 C 14 pz Val( 2p) 1.12577 -0.10321 + 149 C 14 pz Ryd( 3p) 0.00177 0.98584 + + 150 O 15 s Cor( 1s) 1.99986 -19.15706 + 151 O 15 s Val( 2s) 1.63645 -0.76342 + 152 O 15 s Ryd( 3s) 0.00145 1.88689 + 153 O 15 px Val( 2p) 1.84013 -0.35109 + 154 O 15 px Ryd( 3p) 0.00152 1.82746 + 155 O 15 py Val( 2p) 1.47238 -0.30212 + 156 O 15 py Ryd( 3p) 0.00085 2.03702 + 157 O 15 pz Val( 2p) 1.57418 -0.32183 + 158 O 15 pz Ryd( 3p) 0.00075 1.91297 + 159 O 15 dxy Ryd( 3d) 0.00204 2.07575 + 160 O 15 dxz Ryd( 3d) 0.00215 2.08059 + 161 O 15 dyz Ryd( 3d) 0.00163 2.06550 + 162 O 15 dx2y2 Ryd( 3d) 0.00218 2.10027 + 163 O 15 dz2 Ryd( 3d) 0.00362 2.18154 + + 164 H 16 s Val( 1s) 0.73473 0.14706 + 165 H 16 s Ryd( 2s) 0.00118 0.61984 + + 166 H 17 s Val( 1s) 0.74755 0.13660 + 167 H 17 s Ryd( 2s) 0.00084 0.63491 + + 168 H 18 s Val( 1s) 0.72982 0.15019 + 169 H 18 s Ryd( 2s) 0.00421 0.69307 + + 170 H 19 s Val( 1s) 0.73296 0.13659 + 171 H 19 s Ryd( 2s) 0.00283 0.64940 + + 172 H 20 s Val( 1s) 0.73731 0.12989 + 173 H 20 s Ryd( 2s) 0.00191 0.65323 + + 174 H 21 s Val( 1s) 0.73956 0.13557 + 175 H 21 s Ryd( 2s) 0.00133 0.63001 + + 176 H 22 s Val( 1s) 0.73094 0.14394 + 177 H 22 s Ryd( 2s) 0.00305 0.67193 + + 178 H 23 s Val( 1s) 0.73264 0.12870 + 179 H 23 s Ryd( 2s) 0.00127 0.63911 + + 180 H 24 s Val( 1s) 0.73340 0.12193 + 181 H 24 s Ryd( 2s) 0.00146 0.64230 + + 182 H 25 s Val( 1s) 0.75739 0.11333 + 183 H 25 s Ryd( 2s) 0.00115 0.59326 + + 184 H 26 s Val( 1s) 0.77385 0.10499 + 185 H 26 s Ryd( 2s) 0.00232 0.61575 + + 186 H 27 s Val( 1s) 0.75394 0.11532 + 187 H 27 s Ryd( 2s) 0.00107 0.58682 + + 188 H 28 s Val( 1s) 0.77168 0.10541 + 189 H 28 s Ryd( 2s) 0.00236 0.65409 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06425 27.99875 6.91909 0.01792 34.93575 + C 2 -0.13208 1.99989 4.11644 0.01576 6.13208 + C 3 -0.24834 1.99986 4.23546 0.01302 6.24834 + C 4 -0.23083 1.99986 4.21967 0.01131 6.23083 + C 5 -0.01712 1.99989 4.00607 0.01116 6.01712 + C 6 -0.06955 1.99987 4.05635 0.01333 6.06955 + C 7 -0.23037 1.99985 4.21516 0.01537 6.23037 + C 8 0.54896 1.99977 3.42830 0.02298 5.45104 + C 9 -0.52140 1.99976 4.51318 0.00847 6.52140 + C 10 -0.50090 1.99976 4.49450 0.00663 6.50090 + C 11 -0.50747 1.99976 4.50068 0.00702 6.50747 + O 12 -0.54132 1.99985 6.52591 0.01556 8.54132 + C 13 -0.18551 1.99977 4.17681 0.00893 6.18551 + C 14 -0.18840 1.99977 4.17902 0.00960 6.18840 + O 15 -0.53919 1.99986 6.52314 0.01619 8.53919 + H 16 0.26409 0.00000 0.73473 0.00118 0.73591 + H 17 0.25161 0.00000 0.74755 0.00084 0.74839 + H 18 0.26597 0.00000 0.72982 0.00421 0.73403 + H 19 0.26421 0.00000 0.73296 0.00283 0.73579 + H 20 0.26078 0.00000 0.73731 0.00191 0.73922 + H 21 0.25911 0.00000 0.73956 0.00133 0.74089 + H 22 0.26601 0.00000 0.73094 0.00305 0.73399 + H 23 0.26609 0.00000 0.73264 0.00127 0.73391 + H 24 0.26515 0.00000 0.73340 0.00146 0.73485 + H 25 0.24146 0.00000 0.75739 0.00115 0.75854 + H 26 0.22384 0.00000 0.77385 0.00232 0.77616 + H 27 0.24499 0.00000 0.75394 0.00107 0.75501 + H 28 0.22597 0.00000 0.77168 0.00236 0.77403 + ==================================================================== + * Total * 0.00000 55.99626 79.78551 0.21822 136.00000 + + Natural Population + --------------------------------------------------------- + Core 55.99626 ( 99.9933% of 56) + Valence 79.78551 ( 99.7319% of 80) + Natural Minimal Basis 135.78178 ( 99.8395% of 136) + Natural Rydberg Basis 0.21822 ( 0.1605% of 136) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.05)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.19)3p( 0.02) + C 3 [core]2s( 0.95)2p( 3.29)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.16)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.20)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.28)3p( 0.01) + C 8 [core]2s( 0.85)2p( 2.57)3p( 0.02) + C 9 [core]2s( 1.04)2p( 3.48)3p( 0.01) + C 10 [core]2s( 1.03)2p( 3.46)3p( 0.01) + C 11 [core]2s( 1.03)2p( 3.48)3p( 0.01) + O 12 [core]2s( 1.63)2p( 4.90)3d( 0.01) + C 13 [core]2s( 1.06)2p( 3.12)3p( 0.01) + C 14 [core]2s( 1.05)2p( 3.12)3p( 0.01) + O 15 [core]2s( 1.64)2p( 4.89)3d( 0.01) + H 16 1s( 0.73) + H 17 1s( 0.75) + H 18 1s( 0.73) + H 19 1s( 0.73) + H 20 1s( 0.74) + H 21 1s( 0.74) + H 22 1s( 0.73) + H 23 1s( 0.73) + H 24 1s( 0.73) + H 25 1s( 0.76) + H 26 1s( 0.77) + H 27 1s( 0.75) + H 28 1s( 0.77) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0301 0.0350 0.0118 0.0122 0.0118 0.0361 0.0008 0.0005 + 2. C 1.0301 0.0000 1.3938 0.0145 0.1014 0.0141 1.4147 0.0054 0.0003 + 3. C 0.0350 1.3938 0.0000 1.4391 0.0117 0.1026 0.0150 0.0015 0.0005 + 4. C 0.0118 0.0145 1.4391 0.0000 1.3964 0.0137 0.1084 0.0055 0.0002 + 5. C 0.0122 0.1014 0.0117 1.3964 0.0000 1.3744 0.0142 0.0126 0.0035 + 6. C 0.0118 0.0141 0.1026 0.0137 1.3744 0.0000 1.3873 0.9684 0.0063 + 7. C 0.0361 1.4147 0.0150 0.1084 0.0142 1.3873 0.0000 0.0127 0.0045 + 8. C 0.0008 0.0054 0.0015 0.0055 0.0126 0.9684 0.0127 0.0000 0.9840 + 9. C 0.0005 0.0003 0.0005 0.0002 0.0035 0.0063 0.0045 0.9840 0.0000 + 10. C 0.0001 0.0003 0.0003 0.0042 0.0053 0.0027 0.0002 0.0096 0.9971 + 11. C 0.0005 0.0012 0.0062 0.0115 1.0036 0.0110 0.0060 0.0033 0.0061 + 12. O 0.0004 0.0009 0.0009 0.0005 0.0052 0.0193 0.0082 0.9161 0.0224 + 13. C 0.0000 0.0001 0.0001 0.0002 0.0004 0.0051 0.0004 0.0068 0.0019 + 14. C 0.0000 0.0003 0.0003 0.0002 0.0004 0.0019 0.0013 0.0072 0.0062 + 15. O 0.0002 0.0006 0.0062 0.0006 0.0123 0.0276 0.0133 0.8970 0.0157 + 16. H 0.0047 0.0042 0.9031 0.0049 0.0059 0.0002 0.0058 0.0002 0.0000 + 17. H 0.0010 0.0060 0.0044 0.9098 0.0041 0.0063 0.0002 0.0003 0.0000 + 18. H 0.0048 0.0048 0.0058 0.0002 0.0061 0.0056 0.8931 0.0023 0.0005 + 19. H 0.0001 0.0002 0.0002 0.0002 0.0003 0.0068 0.0003 0.0025 0.9052 + 20. H 0.0000 0.0000 0.0000 0.0001 0.0001 0.0003 0.0001 0.0037 0.9032 + 21. H 0.0000 0.0000 0.0003 0.0001 0.0060 0.0001 0.0002 0.0062 0.0022 + 22. H 0.0000 0.0001 0.0000 0.0001 0.0003 0.0002 0.0001 0.0015 0.0023 + 23. H 0.0002 0.0018 0.0001 0.0032 0.0021 0.0069 0.0001 0.0001 0.0070 + 24. H 0.0005 0.0038 0.0000 0.0065 0.0022 0.0091 0.0001 0.0001 0.0006 + 25. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0002 0.0061 0.0004 + 26. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0006 0.0002 0.0009 0.0004 + 27. H 0.0000 0.0000 0.0001 0.0000 0.0003 0.0004 0.0003 0.0070 0.0002 + 28. H 0.0000 0.0001 0.0002 0.0001 0.0001 0.0005 0.0019 0.0008 0.0003 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0005 0.0004 0.0000 0.0000 0.0002 0.0047 0.0010 0.0048 + 2. C 0.0003 0.0012 0.0009 0.0001 0.0003 0.0006 0.0042 0.0060 0.0048 + 3. C 0.0003 0.0062 0.0009 0.0001 0.0003 0.0062 0.9031 0.0044 0.0058 + 4. C 0.0042 0.0115 0.0005 0.0002 0.0002 0.0006 0.0049 0.9098 0.0002 + 5. C 0.0053 1.0036 0.0052 0.0004 0.0004 0.0123 0.0059 0.0041 0.0061 + 6. C 0.0027 0.0110 0.0193 0.0051 0.0019 0.0276 0.0002 0.0063 0.0056 + 7. C 0.0002 0.0060 0.0082 0.0004 0.0013 0.0133 0.0058 0.0002 0.8931 + 8. C 0.0096 0.0033 0.9161 0.0068 0.0072 0.8970 0.0002 0.0003 0.0023 + 9. C 0.9971 0.0061 0.0224 0.0019 0.0062 0.0157 0.0000 0.0000 0.0005 + 10. C 0.0000 1.0050 0.0098 0.0006 0.0004 0.0035 0.0001 0.0001 0.0000 + 11. C 1.0050 0.0000 0.0002 0.0001 0.0001 0.0005 0.0002 0.0025 0.0003 + 12. O 0.0098 0.0002 0.0000 0.9081 0.0222 0.0486 0.0001 0.0003 0.0092 + 13. C 0.0006 0.0001 0.9081 0.0000 1.0048 0.0257 0.0000 0.0000 0.0006 + 14. C 0.0004 0.0001 0.0222 1.0048 0.0000 0.9132 0.0000 0.0000 0.0003 + 15. O 0.0035 0.0005 0.0486 0.0257 0.9132 0.0000 0.0000 0.0001 0.0002 + 16. H 0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0023 0.0004 + 17. H 0.0001 0.0025 0.0003 0.0000 0.0000 0.0001 0.0023 0.0000 0.0002 + 18. H 0.0000 0.0003 0.0092 0.0006 0.0003 0.0002 0.0004 0.0002 0.0000 + 19. H 0.0023 0.0069 0.0022 0.0001 0.0001 0.0035 0.0000 0.0000 0.0001 + 20. H 0.0033 0.0011 0.0020 0.0002 0.0007 0.0092 0.0000 0.0000 0.0000 + 21. H 0.9113 0.0019 0.0007 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 + 22. H 0.9016 0.0025 0.0004 0.0001 0.0001 0.0056 0.0000 0.0000 0.0000 + 23. H 0.0022 0.9039 0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0001 + 24. H 0.0030 0.8954 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 + 25. H 0.0002 0.0000 0.0087 0.9140 0.0023 0.0096 0.0000 0.0000 0.0002 + 26. H 0.0001 0.0000 0.0254 0.9128 0.0028 0.0012 0.0000 0.0000 0.0004 + 27. H 0.0001 0.0000 0.0093 0.0025 0.9126 0.0072 0.0000 0.0000 0.0000 + 28. H 0.0000 0.0000 0.0010 0.0026 0.9099 0.0262 0.0000 0.0000 0.0002 + + Atom 19 20 21 22 23 24 25 26 27 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0000 0.0000 0.0000 0.0002 0.0005 0.0000 0.0000 0.0000 + 2. C 0.0002 0.0000 0.0000 0.0001 0.0018 0.0038 0.0000 0.0000 0.0000 + 3. C 0.0002 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 + 4. C 0.0002 0.0001 0.0001 0.0001 0.0032 0.0065 0.0000 0.0000 0.0000 + 5. C 0.0003 0.0001 0.0060 0.0003 0.0021 0.0022 0.0001 0.0001 0.0003 + 6. C 0.0068 0.0003 0.0001 0.0002 0.0069 0.0091 0.0002 0.0006 0.0004 + 7. C 0.0003 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0003 + 8. C 0.0025 0.0037 0.0062 0.0015 0.0001 0.0001 0.0061 0.0009 0.0070 + 9. C 0.9052 0.9032 0.0022 0.0023 0.0070 0.0006 0.0004 0.0004 0.0002 + 10. C 0.0023 0.0033 0.9113 0.9016 0.0022 0.0030 0.0002 0.0001 0.0001 + 11. C 0.0069 0.0011 0.0019 0.0025 0.9039 0.8954 0.0000 0.0000 0.0000 + 12. O 0.0022 0.0020 0.0007 0.0004 0.0001 0.0000 0.0087 0.0254 0.0093 + 13. C 0.0001 0.0002 0.0001 0.0001 0.0000 0.0000 0.9140 0.9128 0.0025 + 14. C 0.0001 0.0007 0.0000 0.0001 0.0000 0.0000 0.0023 0.0028 0.9126 + 15. O 0.0035 0.0092 0.0005 0.0056 0.0001 0.0004 0.0096 0.0012 0.0072 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 + 18. H 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0004 0.0000 + 19. H 0.0000 0.0008 0.0013 0.0005 0.0003 0.0000 0.0000 0.0001 0.0001 + 20. H 0.0008 0.0000 0.0008 0.0085 0.0000 0.0003 0.0001 0.0000 0.0001 + 21. H 0.0013 0.0008 0.0000 0.0008 0.0004 0.0015 0.0001 0.0000 0.0000 + 22. H 0.0005 0.0085 0.0008 0.0000 0.0014 0.0073 0.0000 0.0000 0.0000 + 23. H 0.0003 0.0000 0.0004 0.0014 0.0000 0.0007 0.0000 0.0000 0.0000 + 24. H 0.0000 0.0003 0.0015 0.0073 0.0007 0.0000 0.0000 0.0000 0.0000 + 25. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 + 26. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0009 + 27. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0009 0.0000 + 28. H 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0008 0.0071 0.0004 + + Atom 28 + ---- ------ + 1. Br 0.0000 + 2. C 0.0001 + 3. C 0.0002 + 4. C 0.0001 + 5. C 0.0001 + 6. C 0.0005 + 7. C 0.0019 + 8. C 0.0008 + 9. C 0.0003 + 10. C 0.0000 + 11. C 0.0000 + 12. O 0.0010 + 13. C 0.0026 + 14. C 0.9099 + 15. O 0.0262 + 16. H 0.0000 + 17. H 0.0000 + 18. H 0.0002 + 19. H 0.0001 + 20. H 0.0001 + 21. H 0.0000 + 22. H 0.0000 + 23. H 0.0000 + 24. H 0.0000 + 25. H 0.0008 + 26. H 0.0071 + 27. H 0.0004 + 28. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1510 + 2. C 3.9988 + 3. C 3.9276 + 4. C 3.9323 + 5. C 3.9814 + 6. C 3.9835 + 7. C 3.9252 + 8. C 3.8626 + 9. C 3.8716 + 10. C 3.8637 + 11. C 3.8698 + 12. O 2.0220 + 13. C 3.7874 + 14. C 3.7874 + 15. O 2.0288 + 16. H 0.9320 + 17. H 0.9379 + 18. H 0.9354 + 19. H 0.9343 + 20. H 0.9348 + 21. H 0.9348 + 22. H 0.9337 + 23. H 0.9311 + 24. H 0.9318 + 25. H 0.9434 + 26. H 0.9535 + 27. H 0.9416 + 28. H 0.9526 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0149 0.1870 0.1088 0.1103 0.1085 0.1901 0.0289 0.0216 + 2. C 1.0149 0.0000 1.1806 0.1205 0.3184 0.1189 1.1894 0.0733 0.0179 + 3. C 0.1870 1.1806 0.0000 1.1996 0.1081 0.3203 0.1226 0.0388 0.0232 + 4. C 0.1088 0.1205 1.1996 0.0000 1.1817 0.1170 0.3293 0.0741 0.0150 + 5. C 0.1103 0.3184 0.1081 1.1817 0.0000 1.1724 0.1193 0.1125 0.0589 + 6. C 0.1085 0.1189 0.3203 0.1170 1.1724 0.0000 1.1779 0.9841 0.0795 + 7. C 0.1901 1.1894 0.1226 0.3293 0.1193 1.1779 0.0000 0.1128 0.0670 + 8. C 0.0289 0.0733 0.0388 0.0741 0.1125 0.9841 0.1128 0.0000 0.9920 + 9. C 0.0216 0.0179 0.0232 0.0150 0.0589 0.0795 0.0670 0.9920 0.0000 + 10. C 0.0082 0.0168 0.0180 0.0646 0.0729 0.0521 0.0154 0.0981 0.9986 + 11. C 0.0222 0.0339 0.0786 0.1074 1.0018 0.1048 0.0778 0.0570 0.0779 + 12. O 0.0188 0.0306 0.0293 0.0226 0.0719 0.1389 0.0904 0.9571 0.1497 + 13. C 0.0043 0.0080 0.0120 0.0144 0.0201 0.0715 0.0208 0.0825 0.0435 + 14. C 0.0058 0.0164 0.0181 0.0155 0.0206 0.0439 0.0364 0.0847 0.0788 + 15. O 0.0138 0.0246 0.0789 0.0248 0.1110 0.1661 0.1155 0.9471 0.1253 + 16. H 0.0688 0.0645 0.9503 0.0698 0.0768 0.0127 0.0760 0.0137 0.0035 + 17. H 0.0322 0.0773 0.0661 0.9538 0.0639 0.0794 0.0125 0.0161 0.0066 + 18. H 0.0690 0.0695 0.0758 0.0137 0.0784 0.0747 0.9450 0.0484 0.0232 + 19. H 0.0114 0.0145 0.0132 0.0150 0.0187 0.0825 0.0176 0.0496 0.9514 + 20. H 0.0017 0.0057 0.0066 0.0105 0.0085 0.0168 0.0120 0.0608 0.9504 + 21. H 0.0045 0.0067 0.0160 0.0119 0.0778 0.0107 0.0143 0.0789 0.0467 + 22. H 0.0040 0.0099 0.0063 0.0110 0.0181 0.0145 0.0081 0.0389 0.0485 + 23. H 0.0154 0.0423 0.0085 0.0567 0.0458 0.0830 0.0103 0.0096 0.0837 + 24. H 0.0226 0.0615 0.0070 0.0809 0.0469 0.0955 0.0086 0.0116 0.0240 + 25. H 0.0032 0.0039 0.0066 0.0017 0.0102 0.0133 0.0148 0.0783 0.0199 + 26. H 0.0022 0.0040 0.0045 0.0035 0.0083 0.0237 0.0129 0.0301 0.0193 + 27. H 0.0025 0.0067 0.0110 0.0070 0.0164 0.0207 0.0162 0.0835 0.0134 + 28. H 0.0042 0.0078 0.0154 0.0084 0.0098 0.0231 0.0439 0.0276 0.0176 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0082 0.0222 0.0188 0.0043 0.0058 0.0138 0.0688 0.0322 0.0690 + 2. C 0.0168 0.0339 0.0306 0.0080 0.0164 0.0246 0.0645 0.0773 0.0695 + 3. C 0.0180 0.0786 0.0293 0.0120 0.0181 0.0789 0.9503 0.0661 0.0758 + 4. C 0.0646 0.1074 0.0226 0.0144 0.0155 0.0248 0.0698 0.9538 0.0137 + 5. C 0.0729 1.0018 0.0719 0.0201 0.0206 0.1110 0.0768 0.0639 0.0784 + 6. C 0.0521 0.1048 0.1389 0.0715 0.0439 0.1661 0.0127 0.0794 0.0747 + 7. C 0.0154 0.0778 0.0904 0.0208 0.0364 0.1155 0.0760 0.0125 0.9450 + 8. C 0.0981 0.0570 0.9571 0.0825 0.0847 0.9471 0.0137 0.0161 0.0484 + 9. C 0.9986 0.0779 0.1497 0.0435 0.0788 0.1253 0.0035 0.0066 0.0232 + 10. C 0.0000 1.0025 0.0990 0.0247 0.0208 0.0588 0.0121 0.0112 0.0064 + 11. C 1.0025 0.0000 0.0138 0.0091 0.0099 0.0213 0.0144 0.0500 0.0159 + 12. O 0.0990 0.0138 0.0000 0.9529 0.1490 0.2205 0.0076 0.0166 0.0957 + 13. C 0.0247 0.0091 0.9529 0.0000 1.0024 0.1604 0.0011 0.0057 0.0242 + 14. C 0.0208 0.0099 0.1490 1.0024 0.0000 0.9556 0.0013 0.0029 0.0166 + 15. O 0.0588 0.0213 0.2205 0.1604 0.9556 0.0000 0.0018 0.0083 0.0147 + 16. H 0.0121 0.0144 0.0076 0.0011 0.0013 0.0018 0.0000 0.0480 0.0189 + 17. H 0.0112 0.0500 0.0166 0.0057 0.0029 0.0083 0.0480 0.0000 0.0152 + 18. H 0.0064 0.0159 0.0957 0.0242 0.0166 0.0147 0.0189 0.0152 0.0000 + 19. H 0.0482 0.0832 0.0470 0.0118 0.0097 0.0591 0.0016 0.0020 0.0092 + 20. H 0.0578 0.0325 0.0452 0.0123 0.0271 0.0958 0.0012 0.0008 0.0026 + 21. H 0.9546 0.0438 0.0270 0.0106 0.0044 0.0233 0.0059 0.0066 0.0029 + 22. H 0.9495 0.0502 0.0197 0.0079 0.0078 0.0750 0.0002 0.0021 0.0011 + 23. H 0.0472 0.9507 0.0104 0.0024 0.0029 0.0100 0.0041 0.0174 0.0113 + 24. H 0.0550 0.9463 0.0061 0.0018 0.0058 0.0189 0.0006 0.0074 0.0067 + 25. H 0.0129 0.0028 0.0932 0.9560 0.0480 0.0978 0.0013 0.0018 0.0151 + 26. H 0.0101 0.0038 0.1593 0.9554 0.0531 0.0353 0.0009 0.0025 0.0189 + 27. H 0.0075 0.0028 0.0965 0.0496 0.9553 0.0848 0.0009 0.0014 0.0037 + 28. H 0.0045 0.0034 0.0311 0.0513 0.9539 0.1620 0.0003 0.0005 0.0140 + + Atom 19 20 21 22 23 24 25 26 27 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0114 0.0017 0.0045 0.0040 0.0154 0.0226 0.0032 0.0022 0.0025 + 2. C 0.0145 0.0057 0.0067 0.0099 0.0423 0.0615 0.0039 0.0040 0.0067 + 3. C 0.0132 0.0066 0.0160 0.0063 0.0085 0.0070 0.0066 0.0045 0.0110 + 4. C 0.0150 0.0105 0.0119 0.0110 0.0567 0.0809 0.0017 0.0035 0.0070 + 5. C 0.0187 0.0085 0.0778 0.0181 0.0458 0.0469 0.0102 0.0083 0.0164 + 6. C 0.0825 0.0168 0.0107 0.0145 0.0830 0.0955 0.0133 0.0237 0.0207 + 7. C 0.0176 0.0120 0.0143 0.0081 0.0103 0.0086 0.0148 0.0129 0.0162 + 8. C 0.0496 0.0608 0.0789 0.0389 0.0096 0.0116 0.0783 0.0301 0.0835 + 9. C 0.9514 0.9504 0.0467 0.0485 0.0837 0.0240 0.0199 0.0193 0.0134 + 10. C 0.0482 0.0578 0.9546 0.9495 0.0472 0.0550 0.0129 0.0101 0.0075 + 11. C 0.0832 0.0325 0.0438 0.0502 0.9507 0.9463 0.0028 0.0038 0.0028 + 12. O 0.0470 0.0452 0.0270 0.0197 0.0104 0.0061 0.0932 0.1593 0.0965 + 13. C 0.0118 0.0123 0.0106 0.0079 0.0024 0.0018 0.9560 0.9554 0.0496 + 14. C 0.0097 0.0271 0.0044 0.0078 0.0029 0.0058 0.0480 0.0531 0.9553 + 15. O 0.0591 0.0958 0.0233 0.0750 0.0100 0.0189 0.0978 0.0353 0.0848 + 16. H 0.0016 0.0012 0.0059 0.0002 0.0041 0.0006 0.0013 0.0009 0.0009 + 17. H 0.0020 0.0008 0.0066 0.0021 0.0174 0.0074 0.0018 0.0025 0.0014 + 18. H 0.0092 0.0026 0.0029 0.0011 0.0113 0.0067 0.0151 0.0189 0.0037 + 19. H 0.0000 0.0286 0.0357 0.0228 0.0163 0.0058 0.0057 0.0103 0.0091 + 20. H 0.0286 0.0000 0.0276 0.0923 0.0040 0.0183 0.0071 0.0017 0.0105 + 21. H 0.0357 0.0276 0.0000 0.0279 0.0205 0.0388 0.0086 0.0034 0.0013 + 22. H 0.0228 0.0923 0.0279 0.0000 0.0377 0.0855 0.0027 0.0014 0.0057 + 23. H 0.0163 0.0040 0.0205 0.0377 0.0000 0.0261 0.0003 0.0022 0.0006 + 24. H 0.0058 0.0183 0.0388 0.0855 0.0261 0.0000 0.0017 0.0009 0.0019 + 25. H 0.0057 0.0071 0.0086 0.0027 0.0003 0.0017 0.0000 0.0193 0.0073 + 26. H 0.0103 0.0017 0.0034 0.0014 0.0022 0.0009 0.0193 0.0000 0.0307 + 27. H 0.0091 0.0105 0.0013 0.0057 0.0006 0.0019 0.0073 0.0307 0.0000 + 28. H 0.0075 0.0108 0.0015 0.0068 0.0004 0.0014 0.0288 0.0846 0.0204 + + Atom 28 + ---- ------ + 1. Br 0.0042 + 2. C 0.0078 + 3. C 0.0154 + 4. C 0.0084 + 5. C 0.0098 + 6. C 0.0231 + 7. C 0.0439 + 8. C 0.0276 + 9. C 0.0176 + 10. C 0.0045 + 11. C 0.0034 + 12. O 0.0311 + 13. C 0.0513 + 14. C 0.9539 + 15. O 0.1620 + 16. H 0.0003 + 17. H 0.0005 + 18. H 0.0140 + 19. H 0.0075 + 20. H 0.0108 + 21. H 0.0015 + 22. H 0.0068 + 23. H 0.0004 + 24. H 0.0014 + 25. H 0.0288 + 26. H 0.0846 + 27. H 0.0204 + 28. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 132.22602 3.77398 28 30 0 10 3 3 + 2 2 1.68 132.83853 3.16147 28 31 0 9 2 3 + 3 2 1.67 133.51197 2.48803 28 32 0 8 1 3 + 4 2 1.64 134.10168 1.89832 28 33 0 7 0 3 + 5 2 1.63 134.13949 1.86051 28 33 0 7 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 55.99626 ( 99.993% of 56) + Valence Lewis 78.14323 ( 97.679% of 80) + ================== ============================= + Total Lewis 134.13949 ( 98.632% of 136) + ----------------------------------------------------- + Valence non-Lewis 1.70634 ( 1.255% of 136) + Rydberg non-Lewis 0.15417 ( 0.113% of 136) + ================== ============================= + Total non-Lewis 1.86051 ( 1.368% of 136) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99950) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99989) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99996) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99962) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99986) 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 + 18. (1.99989) 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 + 19. (1.99987) 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 + 20. (1.99985) 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 + 21. (1.99977) 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 + 22. (1.99976) 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 + 23. (1.99976) 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 + 24. (1.99976) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99985) CR ( 1) O 12 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 + 26. (1.99977) CR ( 1) C 13 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 27. (1.99977) CR ( 1) C 14 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 28. (1.99986) CR ( 1) O 15 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 + 29. (1.99733) LP ( 1)Br 1 s( 87.23%)p 0.15( 12.77%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9339 -0.0097 + 0.0000 0.0000 -0.3141 -0.0118 0.0000 + 0.0000 -0.1696 -0.0064 0.0000 0.0000 + -0.0103 -0.0005 0.0000 -0.0033 0.0000 + -0.0004 0.0000 0.0002 0.0000 -0.0022 + 0.0000 0.0010 + 30. (1.98210) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0007 0.0000 + 0.0000 0.0000 0.4739 -0.0076 0.0000 + 0.0000 -0.8636 0.0139 0.0000 0.0000 + -0.1707 0.0027 0.0000 -0.0075 0.0000 + -0.0019 0.0000 -0.0018 0.0000 0.0117 + 0.0000 -0.0002 + 31. (1.94742) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0014 0.0002 + 0.0000 0.0000 -0.0529 0.0008 0.0000 + 0.0000 0.1655 -0.0024 0.0000 0.0000 + -0.9846 0.0138 0.0000 0.0018 0.0000 + -0.0135 0.0000 -0.0072 0.0000 -0.0019 + 0.0000 -0.0011 + 32. (1.96290) LP ( 1) O 12 s( 46.94%)p 1.13( 53.00%)d 0.00( 0.07%) + 0.0000 0.6851 -0.0023 -0.3309 -0.0004 + -0.0240 -0.0014 -0.6480 -0.0022 -0.0009 + -0.0162 -0.0014 -0.0053 -0.0194 + 33. (1.91807) LP ( 2) O 12 s( 0.10%)p99.99( 99.79%)d 1.02( 0.11%) + 0.0000 0.0320 0.0038 0.9003 0.0017 + 0.0624 -0.0011 -0.4283 0.0002 0.0021 + 0.0229 0.0016 0.0089 -0.0211 + 34. (1.96390) LP ( 1) O 15 s( 48.19%)p 1.07( 51.75%)d 0.00( 0.06%) + 0.0000 0.6942 -0.0034 0.4337 0.0005 + 0.3480 -0.0011 0.4563 0.0022 -0.0116 + -0.0151 -0.0157 -0.0024 -0.0038 + 35. (1.91383) LP ( 2) O 15 s( 0.18%)p99.99( 99.72%)d 0.58( 0.10%) + 0.0000 0.0417 0.0058 -0.8200 -0.0026 + 0.3659 0.0000 0.4369 0.0016 0.0082 + 0.0119 -0.0160 0.0183 -0.0150 + 36. (1.98774) BD ( 1)Br 1- C 2 + ( 49.95%) 0.7067*Br 1 s( 12.97%)p 6.66( 86.42%)d 0.05( 0.61%) + 0.0000 0.0000 0.0000 0.3565 0.0510 + 0.0000 0.0000 0.8156 0.0481 0.0000 + 0.0000 0.4417 0.0261 0.0000 0.0000 + 0.0309 0.0019 0.0000 0.0568 0.0000 + 0.0041 0.0000 0.0020 0.0000 0.0369 + 0.0000 -0.0384 + ( 50.05%) 0.7075* C 2 s( 22.38%)p 3.47( 77.62%) + 0.0000 0.4730 -0.0087 -0.7735 0.0422 + -0.4178 0.0232 -0.0318 0.0016 + 37. (1.98011) BD ( 1) C 2- C 3 + ( 50.93%) 0.7137* C 2 s( 38.67%)p 1.59( 61.33%) + 0.0000 0.6218 0.0046 -0.0407 -0.0174 + 0.7678 0.0249 0.1453 0.0056 + ( 49.07%) 0.7005* C 3 s( 34.76%)p 1.88( 65.24%) + 0.0000 0.5894 0.0132 -0.0557 -0.0328 + -0.7942 -0.0198 -0.1308 -0.0012 + 38. (1.97952) BD ( 1) C 2- C 7 + ( 50.78%) 0.7126* C 2 s( 38.92%)p 1.57( 61.08%) + 0.0000 0.6239 0.0040 0.6280 0.0122 + -0.4473 -0.0277 -0.1240 -0.0059 + ( 49.22%) 0.7016* C 7 s( 35.23%)p 1.84( 64.77%) + 0.0000 0.5933 0.0171 -0.6959 -0.0343 + 0.3873 -0.0172 0.1094 -0.0008 + 39. (1.68833) BD ( 2) C 2- C 7 + ( 53.32%) 0.7302* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0021 0.0009 -0.0604 0.0002 + 0.1842 0.0006 -0.9810 -0.0036 + ( 46.68%) 0.6832* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0029 0.0040 -0.0485 0.0024 + 0.1940 -0.0018 -0.9798 0.0013 + 40. (1.97360) BD ( 1) C 3- C 4 + ( 50.20%) 0.7085* C 3 s( 35.70%)p 1.80( 64.30%) + 0.0000 0.5974 0.0064 0.6994 0.0041 + 0.3901 0.0356 0.0198 0.0057 + ( 49.80%) 0.7057* C 4 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5962 0.0094 -0.7149 -0.0304 + -0.3636 0.0149 0.0021 0.0044 + 41. (1.67955) BD ( 2) C 3- C 4 + ( 49.71%) 0.7051* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0026 0.0001 -0.0685 0.0009 + 0.1686 -0.0017 -0.9832 0.0116 + ( 50.29%) 0.7091* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 -0.0005 -0.0819 -0.0005 + 0.1566 -0.0015 -0.9842 0.0089 + 42. (1.98242) BD ( 1) C 3- H 16 + ( 63.30%) 0.7956* C 3 s( 29.58%)p 2.38( 70.42%) + 0.0000 0.5437 -0.0142 -0.7083 0.0219 + 0.4317 -0.0096 0.1248 -0.0030 + ( 36.70%) 0.6058* H 16 s(100.00%) + 1.0000 0.0025 + 43. (1.97454) BD ( 1) C 4- C 5 + ( 49.06%) 0.7004* C 4 s( 35.59%)p 1.81( 64.41%) + 0.0000 0.5965 0.0079 0.6927 0.0272 + -0.3864 0.0092 -0.1188 0.0003 + ( 50.94%) 0.7137* C 5 s( 34.49%)p 1.90( 65.51%) + 0.0000 0.5872 0.0067 -0.6845 -0.0008 + 0.4174 0.0179 0.1100 0.0040 + 44. (1.98269) BD ( 1) C 4- H 17 + ( 62.65%) 0.7915* C 4 s( 28.89%)p 2.46( 71.11%) + 0.0000 0.5374 -0.0130 0.0247 -0.0048 + 0.8324 -0.0218 0.1308 -0.0029 + ( 37.35%) 0.6111* H 17 s(100.00%) + 1.0000 0.0020 + 45. (1.96742) BD ( 1) C 5- C 6 + ( 49.83%) 0.7059* C 5 s( 34.32%)p 1.91( 65.68%) + 0.0000 0.5858 0.0035 -0.0053 0.0073 + -0.8020 -0.0071 -0.1163 -0.0019 + ( 50.17%) 0.7083* C 6 s( 35.03%)p 1.85( 64.97%) + 0.0000 0.5918 0.0053 0.0562 0.0042 + 0.7948 0.0076 0.1213 0.0018 + 46. (1.63886) BD ( 2) C 5- C 6 + ( 48.75%) 0.6982* C 5 s( 0.01%)p 1.00( 99.99%) + 0.0000 -0.0100 -0.0001 -0.0840 0.0002 + 0.1364 0.0000 -0.9870 -0.0008 + ( 51.25%) 0.7159* C 6 s( 0.02%)p99.99( 99.98%) + 0.0000 0.0151 -0.0043 -0.0418 -0.0008 + 0.1426 -0.0008 -0.9887 -0.0057 + 47. (1.97802) BD ( 1) C 5- C 11 + ( 50.92%) 0.7136* C 5 s( 31.19%)p 2.21( 68.81%) + 0.0000 0.5584 -0.0082 0.7238 -0.0199 + 0.4045 -0.0002 -0.0114 0.0006 + ( 49.08%) 0.7006* C 11 s( 26.86%)p 2.72( 73.14%) + 0.0000 0.5181 0.0120 -0.7264 -0.0195 + -0.4486 -0.0023 0.0467 0.0046 + 48. (1.96605) BD ( 1) C 6- C 7 + ( 50.83%) 0.7130* C 6 s( 34.70%)p 1.88( 65.30%) + 0.0000 0.5891 0.0054 -0.7097 -0.0040 + -0.3858 -0.0123 -0.0166 -0.0034 + ( 49.17%) 0.7012* C 7 s( 35.25%)p 1.84( 64.75%) + 0.0000 0.5937 0.0055 0.7150 0.0247 + 0.3666 -0.0086 0.0355 -0.0048 + 49. (1.97406) BD ( 1) C 6- C 8 + ( 51.11%) 0.7149* C 6 s( 30.24%)p 2.31( 69.76%) + 0.0000 0.5499 -0.0060 0.7007 -0.0210 + -0.4458 0.0042 -0.0856 0.0056 + ( 48.89%) 0.6992* C 8 s( 29.41%)p 2.40( 70.59%) + 0.0000 0.5423 0.0010 -0.7190 -0.0073 + 0.4304 -0.0068 0.0589 -0.0044 + 50. (1.98013) BD ( 1) C 7- H 18 + ( 63.65%) 0.7978* C 7 s( 29.57%)p 2.38( 70.43%) + 0.0000 0.5435 -0.0157 -0.0210 -0.0009 + -0.8225 0.0248 -0.1635 0.0014 + ( 36.35%) 0.6029* H 18 s(100.00%) + 1.0000 0.0063 + 51. (1.98110) BD ( 1) C 8- C 9 + ( 50.53%) 0.7108* C 8 s( 30.14%)p 2.32( 69.86%) + 0.0000 0.5490 -0.0006 0.6463 0.0012 + 0.4297 -0.0295 -0.3087 -0.0079 + ( 49.47%) 0.7034* C 9 s( 25.83%)p 2.87( 74.17%) + 0.0000 0.5082 0.0067 -0.6613 -0.0024 + -0.4654 -0.0238 0.2952 -0.0035 + 52. (1.98886) BD ( 1) C 8- O 12 + ( 33.79%) 0.5813* C 8 s( 20.89%)p 3.79( 79.11%) + 0.0000 0.4570 0.0063 -0.1333 -0.0059 + -0.7325 0.0023 -0.4853 -0.0342 + ( 66.21%) 0.8137* O 12 s( 27.79%)p 2.59( 71.92%)d 0.01( 0.29%) + 0.0000 0.5272 0.0011 0.1491 -0.0038 + 0.7001 0.0038 0.4546 -0.0116 0.0136 + 0.0167 0.0424 -0.0219 0.0120 + 53. (1.98337) BD ( 1) C 8- O 15 + ( 33.63%) 0.5799* C 8 s( 19.54%)p 4.12( 80.46%) + 0.0000 0.4420 -0.0050 0.2172 0.0201 + -0.3047 0.0165 0.8144 0.0267 + ( 66.37%) 0.8147* O 15 s( 26.31%)p 2.79( 73.41%)d 0.01( 0.29%) + 0.0000 0.5129 0.0015 -0.2506 0.0053 + 0.2933 0.0091 -0.7649 0.0063 -0.0015 + 0.0314 -0.0125 0.0020 0.0413 + 54. (1.98078) BD ( 1) C 9- C 10 + ( 50.38%) 0.7098* C 9 s( 26.36%)p 2.79( 73.64%) + 0.0000 0.5134 0.0020 0.1151 0.0225 + 0.7013 0.0087 0.4803 -0.0020 + ( 49.62%) 0.7044* C 10 s( 25.87%)p 2.87( 74.13%) + 0.0000 0.5086 0.0001 -0.0892 0.0226 + -0.6895 -0.0061 -0.5073 -0.0089 + 55. (1.98174) BD ( 1) C 9- H 19 + ( 63.30%) 0.7956* C 9 s( 24.09%)p 3.15( 75.91%) + 0.0000 0.4908 0.0007 0.7232 -0.0063 + -0.4854 0.0122 0.0108 -0.0121 + ( 36.70%) 0.6058* H 19 s(100.00%) + 1.0000 0.0018 + 56. (1.97992) BD ( 1) C 9- H 20 + ( 63.12%) 0.7945* C 9 s( 23.69%)p 3.22( 76.31%) + 0.0000 0.4866 -0.0057 -0.1599 0.0183 + 0.2351 -0.0091 -0.8258 0.0016 + ( 36.88%) 0.6073* H 20 s(100.00%) + 1.0000 0.0021 + 57. (1.98649) BD ( 1) C 10- C 11 + ( 49.36%) 0.7025* C 10 s( 26.03%)p 2.84( 73.97%) + 0.0000 0.5102 0.0059 -0.6963 0.0014 + 0.5019 0.0236 -0.0486 0.0043 + ( 50.64%) 0.7116* C 11 s( 27.01%)p 2.70( 72.99%) + 0.0000 0.5197 0.0044 0.6862 0.0129 + -0.5052 0.0130 0.0585 0.0070 + 58. (1.98513) BD ( 1) C 10- H 21 + ( 63.01%) 0.7938* C 10 s( 24.22%)p 3.13( 75.78%) + 0.0000 0.4921 0.0027 0.7029 -0.0042 + 0.4515 -0.0083 -0.2442 0.0120 + ( 36.99%) 0.6082* H 21 s(100.00%) + 1.0000 0.0012 + 59. (1.98505) BD ( 1) C 10- H 22 + ( 63.58%) 0.7974* C 10 s( 23.85%)p 3.19( 76.15%) + 0.0000 0.4884 -0.0074 0.1125 0.0132 + -0.2608 0.0102 0.8249 -0.0065 + ( 36.42%) 0.6035* H 22 s(100.00%) + 1.0000 0.0043 + 60. (1.98094) BD ( 1) C 11- H 23 + ( 63.31%) 0.7957* C 11 s( 23.61%)p 3.24( 76.39%) + 0.0000 0.4859 -0.0029 0.0180 0.0057 + 0.5979 -0.0043 0.6371 -0.0119 + ( 36.69%) 0.6057* H 23 s(100.00%) + 1.0000 0.0014 + 61. (1.97325) BD ( 1) C 11- H 24 + ( 63.21%) 0.7951* C 11 s( 22.54%)p 3.44( 77.46%) + 0.0000 0.4747 -0.0092 0.0229 0.0036 + 0.4309 0.0061 -0.7669 0.0115 + ( 36.79%) 0.6065* H 24 s(100.00%) + 1.0000 0.0020 + 62. (1.98248) BD ( 1) O 12- C 13 + ( 66.35%) 0.8145* O 12 s( 25.08%)p 2.98( 74.62%)d 0.01( 0.29%) + 0.0000 0.5008 0.0061 0.2376 -0.0039 + -0.7081 -0.0080 0.4337 -0.0146 -0.0192 + 0.0221 -0.0406 -0.0163 0.0128 + ( 33.65%) 0.5801* C 13 s( 18.68%)p 4.35( 81.32%) + 0.0000 0.4316 0.0214 -0.2255 -0.0175 + 0.7056 0.0138 -0.5122 -0.0414 + 63. (1.99521) BD ( 1) C 13- C 14 + ( 50.10%) 0.7078* C 13 s( 27.35%)p 2.66( 72.65%) + 0.0000 0.5229 -0.0057 -0.1266 -0.0029 + 0.2294 -0.0181 0.8108 0.0119 + ( 49.90%) 0.7064* C 14 s( 27.12%)p 2.69( 72.88%) + 0.0000 0.5208 -0.0051 0.1204 0.0043 + -0.3296 -0.0235 -0.7778 0.0017 + 64. (1.98759) BD ( 1) C 13- H 25 + ( 62.36%) 0.7897* C 13 s( 27.07%)p 2.69( 72.93%) + 0.0000 0.5203 0.0050 -0.5059 0.0118 + -0.6479 0.0111 -0.2308 -0.0043 + ( 37.64%) 0.6135* H 25 s(100.00%) + 1.0000 0.0024 + 65. (1.99187) BD ( 1) C 13- H 26 + ( 61.93%) 0.7870* C 13 s( 26.92%)p 2.71( 73.08%) + 0.0000 0.5188 -0.0104 0.8226 -0.0118 + -0.1697 -0.0087 -0.1583 -0.0090 + ( 38.07%) 0.6170* H 26 s(100.00%) + 1.0000 0.0052 + 66. (1.98321) BD ( 1) C 14- O 15 + ( 33.80%) 0.5813* C 14 s( 18.71%)p 4.34( 81.29%) + 0.0000 0.4321 0.0216 0.2655 0.0233 + 0.8595 0.0359 -0.0349 0.0236 + ( 66.20%) 0.8137* O 15 s( 25.25%)p 2.95( 74.45%)d 0.01( 0.30%) + 0.0000 0.5024 0.0081 -0.2744 0.0065 + -0.8097 0.0028 0.1151 0.0160 0.0343 + 0.0057 0.0094 -0.0326 -0.0244 + 67. (1.98621) BD ( 1) C 14- H 27 + ( 62.48%) 0.7904* C 14 s( 27.02%)p 2.70( 72.98%) + 0.0000 0.5197 0.0073 0.4849 -0.0117 + -0.3875 0.0136 0.5867 -0.0047 + ( 37.52%) 0.6126* H 27 s(100.00%) + 1.0000 0.0022 + 68. (1.99143) BD ( 1) C 14- H 28 + ( 62.07%) 0.7879* C 14 s( 27.16%)p 2.68( 72.84%) + 0.0000 0.5210 -0.0134 -0.8241 0.0128 + 0.0013 -0.0036 0.2210 0.0157 + ( 37.93%) 0.6159* H 28 s(100.00%) + 1.0000 0.0058 + ---------------- non-Lewis ---------------------------------------------------- + 69. (0.02635) BD*( 1)Br 1- C 2 + ( 50.05%) 0.7075*Br 1 s( 12.97%)p 6.66( 86.42%)d 0.05( 0.61%) + 0.0000 0.0000 0.0000 -0.3565 -0.0510 + 0.0000 0.0000 -0.8156 -0.0481 0.0000 + 0.0000 -0.4417 -0.0261 0.0000 0.0000 + -0.0309 -0.0019 0.0000 -0.0568 0.0000 + -0.0041 0.0000 -0.0020 0.0000 -0.0369 + 0.0000 0.0384 + ( 49.95%) -0.7067* C 2 s( 22.38%)p 3.47( 77.62%) + 0.0000 -0.4730 0.0087 0.7735 -0.0422 + 0.4178 -0.0232 0.0318 -0.0016 + 70. (0.02267) BD*( 1) C 2- C 3 + ( 49.07%) 0.7005* C 2 s( 38.67%)p 1.59( 61.33%) + 0.0000 0.6218 0.0046 -0.0407 -0.0174 + 0.7678 0.0249 0.1453 0.0056 + ( 50.93%) -0.7137* C 3 s( 34.76%)p 1.88( 65.24%) + 0.0000 0.5894 0.0132 -0.0557 -0.0328 + -0.7942 -0.0198 -0.1308 -0.0012 + 71. (0.02205) BD*( 1) C 2- C 7 + ( 49.22%) 0.7016* C 2 s( 38.92%)p 1.57( 61.08%) + 0.0000 0.6239 0.0040 0.6280 0.0122 + -0.4473 -0.0277 -0.1240 -0.0059 + ( 50.78%) -0.7126* C 7 s( 35.23%)p 1.84( 64.77%) + 0.0000 0.5933 0.0171 -0.6959 -0.0343 + 0.3873 -0.0172 0.1094 -0.0008 + 72. (0.37596) BD*( 2) C 2- C 7 + ( 46.68%) 0.6832* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0021 -0.0009 0.0604 -0.0002 + -0.1842 -0.0006 0.9810 0.0036 + ( 53.32%) -0.7302* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0029 -0.0040 0.0485 -0.0024 + -0.1940 0.0018 0.9798 -0.0013 + 73. (0.01555) BD*( 1) C 3- C 4 + ( 49.80%) 0.7057* C 3 s( 35.70%)p 1.80( 64.30%) + 0.0000 -0.5974 -0.0064 -0.6994 -0.0041 + -0.3901 -0.0356 -0.0198 -0.0057 + ( 50.20%) -0.7085* C 4 s( 35.55%)p 1.81( 64.45%) + 0.0000 -0.5962 -0.0094 0.7149 0.0304 + 0.3636 -0.0149 -0.0021 -0.0044 + 74. (0.32483) BD*( 2) C 3- C 4 + ( 50.29%) 0.7091* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0026 0.0001 -0.0685 0.0009 + 0.1686 -0.0017 -0.9832 0.0116 + ( 49.71%) -0.7051* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 -0.0005 -0.0819 -0.0005 + 0.1566 -0.0015 -0.9842 0.0089 + 75. (0.01126) BD*( 1) C 3- H 16 + ( 36.70%) 0.6058* C 3 s( 29.58%)p 2.38( 70.42%) + 0.0000 -0.5437 0.0142 0.7083 -0.0219 + -0.4317 0.0096 -0.1248 0.0030 + ( 63.30%) -0.7956* H 16 s(100.00%) + -1.0000 -0.0025 + 76. (0.02041) BD*( 1) C 4- C 5 + ( 50.94%) 0.7137* C 4 s( 35.59%)p 1.81( 64.41%) + 0.0000 0.5965 0.0079 0.6927 0.0272 + -0.3864 0.0092 -0.1188 0.0003 + ( 49.06%) -0.7004* C 5 s( 34.49%)p 1.90( 65.51%) + 0.0000 0.5872 0.0067 -0.6845 -0.0008 + 0.4174 0.0179 0.1100 0.0040 + 77. (0.01128) BD*( 1) C 4- H 17 + ( 37.35%) 0.6111* C 4 s( 28.89%)p 2.46( 71.11%) + 0.0000 -0.5374 0.0130 -0.0247 0.0048 + -0.8324 0.0218 -0.1308 0.0029 + ( 62.65%) -0.7915* H 17 s(100.00%) + -1.0000 -0.0020 + 78. (0.02767) BD*( 1) C 5- C 6 + ( 50.17%) 0.7083* C 5 s( 34.32%)p 1.91( 65.68%) + 0.0000 -0.5858 -0.0035 0.0053 -0.0073 + 0.8020 0.0071 0.1163 0.0019 + ( 49.83%) -0.7059* C 6 s( 35.03%)p 1.85( 64.97%) + 0.0000 -0.5918 -0.0053 -0.0562 -0.0042 + -0.7948 -0.0076 -0.1213 -0.0018 + 79. (0.35180) BD*( 2) C 5- C 6 + ( 51.25%) 0.7159* C 5 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0100 0.0001 0.0840 -0.0002 + -0.1364 0.0000 0.9870 0.0008 + ( 48.75%) -0.6982* C 6 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0151 0.0043 0.0418 0.0008 + -0.1426 0.0008 0.9887 0.0057 + 80. (0.02104) BD*( 1) C 5- C 11 + ( 49.08%) 0.7006* C 5 s( 31.19%)p 2.21( 68.81%) + 0.0000 0.5584 -0.0082 0.7238 -0.0199 + 0.4045 -0.0002 -0.0114 0.0006 + ( 50.92%) -0.7136* C 11 s( 26.86%)p 2.72( 73.14%) + 0.0000 0.5181 0.0120 -0.7264 -0.0195 + -0.4486 -0.0023 0.0467 0.0046 + 81. (0.02208) BD*( 1) C 6- C 7 + ( 49.17%) 0.7012* C 6 s( 34.70%)p 1.88( 65.30%) + 0.0000 -0.5891 -0.0054 0.7097 0.0040 + 0.3858 0.0123 0.0166 0.0034 + ( 50.83%) -0.7130* C 7 s( 35.25%)p 1.84( 64.75%) + 0.0000 -0.5937 -0.0055 -0.7150 -0.0247 + -0.3666 0.0086 -0.0355 0.0048 + 82. (0.05261) BD*( 1) C 6- C 8 + ( 48.89%) 0.6992* C 6 s( 30.24%)p 2.31( 69.76%) + 0.0000 -0.5499 0.0060 -0.7007 0.0210 + 0.4458 -0.0042 0.0856 -0.0056 + ( 51.11%) -0.7149* C 8 s( 29.41%)p 2.40( 70.59%) + 0.0000 -0.5423 -0.0010 0.7190 0.0073 + -0.4304 0.0068 -0.0589 0.0044 + 83. (0.01589) BD*( 1) C 7- H 18 + ( 36.35%) 0.6029* C 7 s( 29.57%)p 2.38( 70.43%) + 0.0000 -0.5435 0.0157 0.0210 0.0009 + 0.8225 -0.0248 0.1635 -0.0014 + ( 63.65%) -0.7978* H 18 s(100.00%) + -1.0000 -0.0063 + 84. (0.03747) BD*( 1) C 8- C 9 + ( 49.47%) 0.7034* C 8 s( 30.14%)p 2.32( 69.86%) + 0.0000 0.5490 -0.0006 0.6463 0.0012 + 0.4297 -0.0295 -0.3087 -0.0079 + ( 50.53%) -0.7108* C 9 s( 25.83%)p 2.87( 74.17%) + 0.0000 0.5082 0.0067 -0.6613 -0.0024 + -0.4654 -0.0238 0.2952 -0.0035 + 85. (0.05479) BD*( 1) C 8- O 12 + ( 66.21%) 0.8137* C 8 s( 20.89%)p 3.79( 79.11%) + 0.0000 0.4570 0.0063 -0.1333 -0.0059 + -0.7325 0.0023 -0.4853 -0.0342 + ( 33.79%) -0.5813* O 12 s( 27.79%)p 2.59( 71.92%)d 0.01( 0.29%) + 0.0000 0.5272 0.0011 0.1491 -0.0038 + 0.7001 0.0038 0.4546 -0.0116 0.0136 + 0.0167 0.0424 -0.0219 0.0120 + 86. (0.06521) BD*( 1) C 8- O 15 + ( 66.37%) 0.8147* C 8 s( 19.54%)p 4.12( 80.46%) + 0.0000 0.4420 -0.0050 0.2172 0.0201 + -0.3047 0.0165 0.8144 0.0267 + ( 33.63%) -0.5799* O 15 s( 26.31%)p 2.79( 73.41%)d 0.01( 0.29%) + 0.0000 0.5129 0.0015 -0.2506 0.0053 + 0.2933 0.0091 -0.7649 0.0063 -0.0015 + 0.0314 -0.0125 0.0020 0.0413 + 87. (0.01398) BD*( 1) C 9- C 10 + ( 49.62%) 0.7044* C 9 s( 26.36%)p 2.79( 73.64%) + 0.0000 0.5134 0.0020 0.1151 0.0225 + 0.7013 0.0087 0.4803 -0.0020 + ( 50.38%) -0.7098* C 10 s( 25.87%)p 2.87( 74.13%) + 0.0000 0.5086 0.0001 -0.0892 0.0226 + -0.6895 -0.0061 -0.5073 -0.0089 + 88. (0.00881) BD*( 1) C 9- H 19 + ( 36.70%) 0.6058* C 9 s( 24.09%)p 3.15( 75.91%) + 0.0000 -0.4908 -0.0007 -0.7232 0.0063 + 0.4854 -0.0122 -0.0108 0.0121 + ( 63.30%) -0.7956* H 19 s(100.00%) + -1.0000 -0.0018 + 89. (0.01113) BD*( 1) C 9- H 20 + ( 36.88%) 0.6073* C 9 s( 23.69%)p 3.22( 76.31%) + 0.0000 -0.4866 0.0057 0.1599 -0.0183 + -0.2351 0.0091 0.8258 -0.0016 + ( 63.12%) -0.7945* H 20 s(100.00%) + -1.0000 -0.0021 + 90. (0.01063) BD*( 1) C 10- C 11 + ( 50.64%) 0.7116* C 10 s( 26.03%)p 2.84( 73.97%) + 0.0000 -0.5102 -0.0059 0.6963 -0.0014 + -0.5019 -0.0236 0.0486 -0.0043 + ( 49.36%) -0.7025* C 11 s( 27.01%)p 2.70( 72.99%) + 0.0000 -0.5197 -0.0044 -0.6862 -0.0129 + 0.5052 -0.0130 -0.0585 -0.0070 + 91. (0.00848) BD*( 1) C 10- H 21 + ( 36.99%) 0.6082* C 10 s( 24.22%)p 3.13( 75.78%) + 0.0000 -0.4921 -0.0027 -0.7029 0.0042 + -0.4515 0.0083 0.2442 -0.0120 + ( 63.01%) -0.7938* H 21 s(100.00%) + -1.0000 -0.0012 + 92. (0.01247) BD*( 1) C 10- H 22 + ( 36.42%) 0.6035* C 10 s( 23.85%)p 3.19( 76.15%) + 0.0000 -0.4884 0.0074 -0.1125 -0.0132 + 0.2608 -0.0102 -0.8249 0.0065 + ( 63.58%) -0.7974* H 22 s(100.00%) + -1.0000 -0.0043 + 93. (0.00913) BD*( 1) C 11- H 23 + ( 36.69%) 0.6057* C 11 s( 23.61%)p 3.24( 76.39%) + 0.0000 -0.4859 0.0029 -0.0180 -0.0057 + -0.5979 0.0043 -0.6371 0.0119 + ( 63.31%) -0.7957* H 23 s(100.00%) + -1.0000 -0.0014 + 94. (0.01189) BD*( 1) C 11- H 24 + ( 36.79%) 0.6065* C 11 s( 22.54%)p 3.44( 77.46%) + 0.0000 -0.4747 0.0092 -0.0229 -0.0036 + -0.4309 -0.0061 0.7669 -0.0115 + ( 63.21%) -0.7951* H 24 s(100.00%) + -1.0000 -0.0020 + 95. (0.01750) BD*( 1) O 12- C 13 + ( 33.65%) 0.5801* O 12 s( 25.08%)p 2.98( 74.62%)d 0.01( 0.29%) + 0.0000 -0.5008 -0.0061 -0.2376 0.0039 + 0.7081 0.0080 -0.4337 0.0146 0.0192 + -0.0221 0.0406 0.0163 -0.0128 + ( 66.35%) -0.8145* C 13 s( 18.68%)p 4.35( 81.32%) + 0.0000 -0.4316 -0.0214 0.2255 0.0175 + -0.7056 -0.0138 0.5122 0.0414 + 96. (0.02617) BD*( 1) C 13- C 14 + ( 49.90%) 0.7064* C 13 s( 27.35%)p 2.66( 72.65%) + 0.0000 0.5229 -0.0057 -0.1266 -0.0029 + 0.2294 -0.0181 0.8108 0.0119 + ( 50.10%) -0.7078* C 14 s( 27.12%)p 2.69( 72.88%) + 0.0000 0.5208 -0.0051 0.1204 0.0043 + -0.3296 -0.0235 -0.7778 0.0017 + 97. (0.01492) BD*( 1) C 13- H 25 + ( 37.64%) 0.6135* C 13 s( 27.07%)p 2.69( 72.93%) + 0.0000 -0.5203 -0.0050 0.5059 -0.0118 + 0.6479 -0.0111 0.2308 0.0043 + ( 62.36%) -0.7897* H 25 s(100.00%) + -1.0000 -0.0024 + 98. (0.02504) BD*( 1) C 13- H 26 + ( 38.07%) 0.6170* C 13 s( 26.92%)p 2.71( 73.08%) + 0.0000 -0.5188 0.0104 -0.8226 0.0118 + 0.1697 0.0087 0.1583 0.0090 + ( 61.93%) -0.7870* H 26 s(100.00%) + -1.0000 -0.0052 + 99. (0.01711) BD*( 1) C 14- O 15 + ( 66.20%) 0.8137* C 14 s( 18.71%)p 4.34( 81.29%) + 0.0000 0.4321 0.0216 0.2655 0.0233 + 0.8595 0.0359 -0.0349 0.0236 + ( 33.80%) -0.5813* O 15 s( 25.25%)p 2.95( 74.45%)d 0.01( 0.30%) + 0.0000 0.5024 0.0081 -0.2744 0.0065 + -0.8097 0.0028 0.1151 0.0160 0.0343 + 0.0057 0.0094 -0.0326 -0.0244 + 100. (0.01386) BD*( 1) C 14- H 27 + ( 37.52%) 0.6126* C 14 s( 27.02%)p 2.70( 72.98%) + 0.0000 -0.5197 -0.0073 -0.4849 0.0117 + 0.3875 -0.0136 -0.5867 0.0047 + ( 62.48%) -0.7904* H 27 s(100.00%) + -1.0000 -0.0022 + 101. (0.02629) BD*( 1) C 14- H 28 + ( 37.93%) 0.6159* C 14 s( 27.16%)p 2.68( 72.84%) + 0.0000 -0.5210 0.0134 0.8241 -0.0128 + -0.0013 0.0036 -0.2210 -0.0157 + ( 62.07%) -0.7879* H 28 s(100.00%) + -1.0000 -0.0058 + 102. (0.00208) RY ( 1)Br 1 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) + 0.0000 0.0000 0.0000 0.0000 0.0015 + 0.0000 0.0000 -0.0009 0.0284 0.0000 + 0.0000 0.0012 -0.0727 0.0000 0.0000 + -0.0082 0.4071 0.0000 -0.1217 0.0000 + 0.7869 0.0000 0.4180 0.0000 0.1308 + 0.0000 0.0480 + 103. (0.00096) RY ( 2)Br 1 s( 0.01%)p99.99( 81.26%)d99.99( 18.73%) + 0.0000 0.0000 0.0000 0.0003 0.0101 + 0.0000 0.0000 0.0044 0.4329 0.0000 + 0.0000 -0.0070 -0.7730 0.0000 0.0000 + -0.0014 -0.1663 0.0000 -0.2417 0.0000 + -0.0686 0.0000 -0.0526 0.0000 0.3484 + 0.0000 0.0037 + 104. (0.00061) RY ( 3)Br 1 s( 23.24%)p 1.72( 39.99%)d 1.58( 36.77%) + 0.0000 0.0000 0.0000 0.0056 0.4820 + 0.0000 0.0000 -0.0133 0.5485 0.0000 + 0.0000 -0.0073 0.3135 0.0000 0.0000 + -0.0004 0.0224 0.0000 -0.4513 0.0000 + -0.0382 0.0000 0.0026 0.0000 -0.3121 + 0.0000 0.2552 + 105. (0.00026) RY ( 4)Br 1 s( 2.96%)p12.39( 36.65%)d20.43( 60.40%) + 0.0000 0.0000 0.0000 -0.0247 0.1702 + 0.0000 0.0000 -0.0881 0.5186 0.0000 + 0.0000 -0.0468 0.2956 0.0000 0.0000 + -0.0031 0.0146 0.0000 0.5019 0.0000 + 0.0158 0.0000 0.0516 0.0000 0.3777 + 0.0000 -0.4544 + 106. (0.00012) RY ( 5)Br 1 s( 0.08%)p99.99( 18.73%)d99.99( 81.19%) + 0.0000 0.0000 0.0000 -0.0014 0.0291 + 0.0000 0.0000 0.0048 0.2123 0.0000 + 0.0000 -0.0195 -0.3716 0.0000 0.0000 + -0.0035 -0.0613 0.0000 0.5090 0.0000 + 0.1440 0.0000 0.0860 0.0000 -0.7242 + 0.0000 -0.0144 + 107. (0.00004) RY ( 6)Br 1 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) + 108. (0.00003) RY ( 7)Br 1 s( 10.09%)p 0.15( 1.54%)d 8.76( 88.37%) + 109. (0.00002) RY ( 8)Br 1 s( 0.06%)p99.99( 81.83%)d99.99( 18.12%) + 110. (0.00001) RY ( 9)Br 1 s( 63.36%)p 0.37( 23.66%)d 0.20( 12.98%) + 111. (0.00648) RY ( 1) C 2 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0001 0.0132 -0.0205 0.4812 + 0.0373 -0.8532 0.0086 -0.1961 + 112. (0.00506) RY ( 2) C 2 s( 0.82%)p99.99( 99.18%) + 0.0000 -0.0192 0.0882 0.0381 0.8691 + 0.0204 0.4831 0.0019 0.0365 + 113. (0.00079) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0001 0.0068 0.0004 -0.0645 + -0.0010 0.1889 0.0035 -0.9798 + 114. (0.00037) RY ( 4) C 2 s( 99.19%)p 0.01( 0.81%) + 0.0000 0.0004 0.9959 -0.0122 -0.0825 + -0.0078 -0.0326 0.0001 0.0061 + 115. (0.00532) RY ( 1) C 3 s( 0.65%)p99.99( 99.35%) + 0.0000 0.0055 0.0805 0.0176 0.9634 + -0.0286 -0.2328 -0.0060 -0.1000 + 116. (0.00348) RY ( 2) C 3 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0030 0.0076 0.0296 -0.2468 + 0.0340 -0.9566 0.0035 -0.1483 + 117. (0.00044) RY ( 3) C 3 s( 99.20%)p 0.01( 0.80%) + 0.0000 -0.0044 0.9960 -0.0155 -0.0772 + 0.0162 0.0316 0.0036 -0.0232 + 118. (0.00030) RY ( 4) C 3 s( 0.11%)p99.99( 99.89%) + 0.0000 -0.0002 0.0328 0.0004 0.0590 + -0.0013 -0.1674 0.0117 0.9835 + 119. (0.00504) RY ( 1) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0015 0.0048 -0.0062 0.2722 + 0.0275 0.9554 0.0043 0.1112 + 120. (0.00315) RY ( 2) C 4 s( 1.09%)p90.80( 98.91%) + 0.0000 0.0048 0.1043 -0.0402 0.9515 + -0.0022 -0.2571 0.0017 -0.1265 + 121. (0.00035) RY ( 3) C 4 s( 98.26%)p 0.02( 1.74%) + 0.0000 -0.0038 0.9912 0.0058 -0.1081 + 0.0176 0.0329 0.0012 -0.0657 + 122. (0.00017) RY ( 4) C 4 s( 0.62%)p99.99( 99.38%) + 0.0000 -0.0007 0.0790 -0.0003 0.0845 + 0.0005 -0.1390 0.0092 0.9835 + 123. (0.00485) RY ( 1) C 5 s( 0.60%)p99.99( 99.40%) + 0.0000 -0.0071 0.0769 -0.0136 -0.9957 + -0.0133 -0.0445 -0.0008 -0.0167 + 124. (0.00382) RY ( 2) C 5 s( 4.58%)p20.82( 95.42%) + 0.0000 0.0064 0.2140 -0.0091 0.0618 + 0.0147 -0.9644 0.0028 -0.1410 + 125. (0.00121) RY ( 3) C 5 s( 16.76%)p 4.97( 83.24%) + 0.0000 -0.0016 0.4094 0.0061 0.0181 + -0.0008 -0.0413 -0.0014 0.9112 + 126. (0.00052) RY ( 4) C 5 s( 78.06%)p 0.28( 21.94%) + 0.0000 -0.0018 0.8835 0.0124 0.0631 + 0.0018 0.2565 -0.0006 -0.3866 + 127. (0.00532) RY ( 1) C 6 s( 0.27%)p99.99( 99.73%) + 0.0000 0.0109 0.0512 0.0079 0.9106 + -0.0163 0.3591 -0.0026 -0.1967 + 128. (0.00457) RY ( 2) C 6 s( 16.52%)p 5.05( 83.48%) + 0.0000 -0.0047 0.4064 -0.0120 -0.3113 + -0.0045 0.8371 -0.0036 0.1924 + 129. (0.00166) RY ( 3) C 6 s( 56.35%)p 0.77( 43.65%) + 0.0000 -0.0009 0.7507 0.0097 0.2176 + -0.0025 -0.3945 -0.0067 0.4830 + 130. (0.00107) RY ( 4) C 6 s( 26.86%)p 2.72( 73.14%) + 0.0000 -0.0017 0.5182 0.0091 -0.1613 + 0.0007 -0.1204 0.0025 -0.8312 + 131. (0.00659) RY ( 1) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0005 0.0051 0.0127 -0.4082 + 0.0266 0.8942 0.0022 0.1815 + 132. (0.00474) RY ( 2) C 7 s( 1.24%)p79.46( 98.76%) + 0.0000 0.0059 0.1113 -0.0388 0.9042 + 0.0129 0.4101 0.0064 0.0108 + 133. (0.00059) RY ( 3) C 7 s( 98.44%)p 0.02( 1.56%) + 0.0000 -0.0057 0.9922 0.0121 -0.1020 + -0.0239 -0.0410 -0.0015 -0.0525 + 134. (0.00043) RY ( 4) C 7 s( 0.26%)p99.99( 99.74%) + 0.0000 0.0023 0.0510 0.0018 0.0602 + -0.0033 -0.1721 0.0012 0.9819 + 135. (0.00958) RY ( 1) C 8 s( 0.45%)p99.99( 99.55%) + 0.0000 -0.0108 0.0665 0.0076 -0.5680 + -0.0041 -0.4391 0.0483 -0.6911 + 136. (0.00563) RY ( 2) C 8 s( 3.57%)p27.00( 96.43%) + 0.0000 0.0097 0.1887 0.0058 -0.7821 + -0.0068 0.1261 -0.0105 0.5800 + 137. (0.00433) RY ( 3) C 8 s( 31.33%)p 2.19( 68.67%) + 0.0000 -0.0063 0.5597 -0.0116 0.2487 + -0.0171 -0.7264 0.0019 0.3112 + 138. (0.00146) RY ( 4) C 8 s( 64.67%)p 0.55( 35.33%) + 0.0000 0.0019 0.8042 0.0099 0.0577 + 0.0175 0.5123 0.0057 -0.2951 + 139. (0.00350) RY ( 1) C 9 s( 3.80%)p25.30( 96.20%) + 0.0000 0.0110 0.1947 -0.0225 -0.6104 + 0.0114 0.6885 -0.0091 -0.3385 + 140. (0.00156) RY ( 2) C 9 s( 1.22%)p80.76( 98.78%) + 0.0000 0.0073 0.1104 -0.0071 0.1401 + -0.0132 0.5073 0.0003 0.8429 + 141. (0.00070) RY ( 3) C 9 s( 94.72%)p 0.06( 5.28%) + 0.0000 -0.0044 0.9732 0.0088 0.0648 + 0.0037 -0.2202 -0.0061 -0.0055 + 142. (0.00059) RY ( 4) C 9 s( 0.29%)p99.99( 99.71%) + 0.0000 -0.0131 0.0520 -0.0129 0.7763 + -0.0203 0.4681 -0.0002 -0.4180 + 143. (0.00300) RY ( 1) C 10 s( 8.06%)p11.41( 91.94%) + 0.0000 0.0134 0.2836 -0.0174 -0.4534 + -0.0131 -0.6430 0.0123 0.5475 + 144. (0.00082) RY ( 2) C 10 s( 11.14%)p 7.98( 88.86%) + 0.0000 -0.0135 0.3335 0.0008 0.8376 + 0.0092 -0.0826 0.0048 0.4244 + 145. (0.00072) RY ( 3) C 10 s( 3.70%)p26.06( 96.30%) + 0.0000 -0.0031 0.1922 0.0119 -0.2831 + -0.0228 0.7574 -0.0057 0.5555 + 146. (0.00028) RY ( 4) C 10 s( 77.13%)p 0.30( 22.87%) + 0.0000 0.0006 0.8782 0.0062 -0.1096 + -0.0011 0.0732 0.0036 -0.4596 + 147. (0.00290) RY ( 1) C 11 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0068 0.0141 0.0030 -0.4930 + 0.0113 0.7405 0.0125 0.4562 + 148. (0.00153) RY ( 2) C 11 s( 32.34%)p 2.09( 67.66%) + 0.0000 0.0028 0.5687 0.0203 -0.6382 + 0.0076 -0.1259 -0.0117 -0.5029 + 149. (0.00095) RY ( 3) C 11 s( 1.07%)p92.22( 98.93%) + 0.0000 -0.0015 0.1036 -0.0156 0.4364 + -0.0028 0.6600 -0.0059 -0.6025 + 150. (0.00028) RY ( 4) C 11 s( 66.54%)p 0.50( 33.46%) + 0.0000 -0.0050 0.8157 -0.0049 0.3983 + 0.0111 -0.0088 0.0014 0.4191 + 151. (0.00168) RY ( 1) O 12 s( 13.23%)p 6.27( 83.01%)d 0.28( 3.76%) + 0.0000 -0.0029 0.3638 0.0038 -0.8703 + -0.0007 -0.0455 -0.0030 0.2656 0.0019 + -0.1205 0.0187 -0.1483 0.0261 + 152. (0.00123) RY ( 2) O 12 s( 39.22%)p 1.17( 46.07%)d 0.38( 14.71%) + 0.0000 -0.0161 0.6261 -0.0067 0.0908 + -0.0024 0.0725 -0.0022 -0.6687 -0.0320 + -0.0394 0.0836 -0.2261 -0.2940 + 153. (0.00044) RY ( 3) O 12 s( 43.76%)p 0.90( 39.26%)d 0.39( 16.99%) + 0.0000 0.0132 0.6614 -0.0052 0.3700 + -0.0043 0.0012 0.0014 0.5056 -0.0938 + 0.1262 0.1512 0.3020 0.1764 + 154. (0.00023) RY ( 4) O 12 s( 0.00%)p 1.00( 22.13%)d 3.52( 77.87%) + 0.0000 0.0008 0.0012 -0.0044 -0.1952 + -0.0223 0.1308 -0.0242 -0.4062 0.2564 + 0.2263 0.3198 0.3565 0.6576 + 155. (0.00017) RY ( 5) O 12 s( 0.03%)p99.99( 49.24%)d99.99( 50.73%) + 0.0000 -0.0034 0.0169 0.0019 0.1136 + -0.0284 -0.6889 0.0007 0.0638 0.5919 + -0.0646 0.3284 -0.2064 -0.0472 + 156. (0.00010) RY ( 6) O 12 s( 3.36%)p 0.76( 2.54%)d27.97( 94.10%) + 157. (0.00004) RY ( 7) O 12 s( 0.05%)p28.13( 1.29%)d99.99( 98.67%) + 158. (0.00003) RY ( 8) O 12 s( 0.41%)p99.99( 53.39%)d99.99( 46.20%) + 159. (0.00002) RY ( 9) O 12 s( 0.02%)p99.99( 3.74%)d99.99( 96.23%) + 160. (0.00306) RY ( 1) C 13 s( 10.75%)p 8.30( 89.25%) + 0.0000 -0.0101 0.3278 0.0175 0.1364 + -0.0155 0.6858 0.0411 -0.6335 + 161. (0.00193) RY ( 2) C 13 s( 0.53%)p99.99( 99.47%) + 0.0000 0.0166 0.0711 0.0127 0.8525 + 0.0254 0.2266 -0.0141 0.4643 + 162. (0.00067) RY ( 3) C 13 s( 11.71%)p 7.54( 88.29%) + 0.0000 0.0069 0.3421 0.0048 -0.4985 + 0.0002 0.5048 -0.0009 0.6161 + 163. (0.00041) RY ( 4) C 13 s( 76.99%)p 0.30( 23.01%) + 0.0000 -0.0042 0.8774 0.0078 0.0746 + -0.0104 -0.4720 0.0034 -0.0402 + 164. (0.00311) RY ( 1) C 14 s( 13.24%)p 6.55( 86.76%) + 0.0000 -0.0089 0.3638 -0.0227 -0.0738 + -0.0364 0.9264 -0.0247 0.0370 + 165. (0.00200) RY ( 2) C 14 s( 1.05%)p94.18( 98.95%) + 0.0000 0.0202 0.1005 -0.0132 -0.8285 + 0.0320 -0.0828 -0.0061 -0.5431 + 166. (0.00066) RY ( 3) C 14 s( 4.73%)p20.12( 95.27%) + 0.0000 0.0057 0.2175 -0.0059 0.5541 + 0.0010 -0.0091 0.0026 -0.8034 + 167. (0.00040) RY ( 4) C 14 s( 80.95%)p 0.24( 19.05%) + 0.0000 -0.0040 0.8997 -0.0099 -0.0118 + -0.0085 -0.3643 0.0050 0.2396 + 168. (0.00201) RY ( 1) O 15 s( 45.66%)p 1.05( 48.03%)d 0.14( 6.31%) + 0.0000 -0.0098 0.6756 0.0027 0.6755 + 0.0039 0.1482 0.0038 -0.0448 -0.0713 + -0.0825 -0.1635 -0.1443 0.0606 + 169. (0.00140) RY ( 2) O 15 s( 17.39%)p 4.45( 77.36%)d 0.30( 5.25%) + 0.0000 -0.0067 0.4170 0.0102 -0.5531 + -0.0008 0.5955 -0.0022 0.3361 0.0484 + -0.0229 -0.2040 0.0652 -0.0614 + 170. (0.00043) RY ( 3) O 15 s( 32.90%)p 1.64( 53.87%)d 0.40( 13.23%) + 0.0000 0.0153 0.5734 0.0017 -0.3905 + -0.0027 -0.4167 -0.0027 -0.4611 0.0133 + 0.0683 0.3052 0.1848 0.0129 + 171. (0.00033) RY ( 4) O 15 s( 1.28%)p40.22( 51.50%)d36.88( 47.22%) + 0.0000 -0.0090 0.1128 0.0005 -0.1527 + -0.0150 -0.6041 -0.0044 0.3557 -0.2468 + 0.0460 -0.6312 -0.1037 0.0061 + 172. (0.00022) RY ( 5) O 15 s( 0.47%)p48.35( 22.50%)d99.99( 77.03%) + 0.0000 -0.0041 0.0681 0.0040 0.0727 + -0.0154 -0.0909 0.0374 0.4581 0.0646 + 0.1783 0.2887 0.2810 0.7563 + 173. (0.00011) RY ( 6) O 15 s( 0.19%)p17.78( 3.37%)d99.99( 96.44%) + 0.0000 -0.0013 0.0435 -0.0018 -0.0185 + 0.0052 0.0770 0.0102 0.1651 -0.6349 + 0.5259 0.3718 -0.3382 -0.1793 + 174. (0.00004) RY ( 7) O 15 s( 0.60%)p 5.29( 3.19%)d99.99( 96.20%) + 175. (0.00003) RY ( 8) O 15 s( 1.36%)p24.37( 33.17%)d48.10( 65.47%) + 176. (0.00002) RY ( 9) O 15 s( 0.23%)p33.42( 7.68%)d99.99( 92.09%) + 177. (0.00119) RY ( 1) H 16 s(100.00%) + -0.0025 1.0000 + 178. (0.00084) RY ( 1) H 17 s(100.00%) + -0.0020 1.0000 + 179. (0.00424) RY ( 1) H 18 s(100.00%) + -0.0063 1.0000 + 180. (0.00283) RY ( 1) H 19 s(100.00%) + -0.0018 1.0000 + 181. (0.00191) RY ( 1) H 20 s(100.00%) + -0.0021 1.0000 + 182. (0.00133) RY ( 1) H 21 s(100.00%) + -0.0012 1.0000 + 183. (0.00306) RY ( 1) H 22 s(100.00%) + -0.0043 1.0000 + 184. (0.00127) RY ( 1) H 23 s(100.00%) + -0.0014 1.0000 + 185. (0.00146) RY ( 1) H 24 s(100.00%) + -0.0020 1.0000 + 186. (0.00116) RY ( 1) H 25 s(100.00%) + -0.0024 1.0000 + 187. (0.00234) RY ( 1) H 26 s(100.00%) + -0.0052 1.0000 + 188. (0.00108) RY ( 1) H 27 s(100.00%) + -0.0022 1.0000 + 189. (0.00238) RY ( 1) H 28 s(100.00%) + -0.0058 1.0000 + + + 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 + =============================================================================== + 30. LP ( 2)Br 1 -- -- 99.8 299.8 -- -- -- -- + 31. LP ( 3)Br 1 -- -- 169.7 101.0 -- -- -- -- + 32. LP ( 1) O 12 -- -- 152.4 183.1 -- -- -- -- + 33. LP ( 2) O 12 -- -- 114.7 3.9 -- -- -- -- + 34. LP ( 1) O 15 -- -- 51.4 38.3 -- -- -- -- + 35. LP ( 2) O 15 -- -- 64.4 156.5 -- -- -- -- + 37. BD ( 1) C 2- C 3 80.1 88.5 79.4 91.4 3.0 99.4 266.0 2.5 + 38. BD ( 1) C 2- C 7 98.4 328.8 98.9 326.1 2.7 82.1 150.9 2.1 + 39. BD ( 2) C 2- C 7 98.4 328.8 11.3 287.2 89.9 11.5 283.1 89.7 + 41. BD ( 2) C 3- C 4 89.4 27.9 169.4 112.3 89.6 169.5 118.1 89.4 + 45. BD ( 1) C 5- C 6 98.4 267.7 98.3 268.8 1.1 81.1 86.3 1.4 + 46. BD ( 2) C 5- C 6 98.4 267.7 170.9 119.4 89.3 171.4 108.5 90.3 + 47. BD ( 1) C 5- C 11 92.3 30.4 91.1 29.9 1.3 86.7 211.6 1.5 + 49. BD ( 1) C 6- C 8 94.2 327.2 95.3 327.0 1.1 86.3 148.7 1.6 + 51. BD ( 1) C 8- C 9 110.7 35.3 112.2 33.1 2.6 -- -- -- + 52. BD ( 1) C 8- O 12 123.7 258.0 -- -- -- 57.4 77.9 1.2 + 53. BD ( 1) C 8- O 15 24.6 310.7 23.6 309.7 1.0 153.5 130.7 1.9 + 54. BD ( 1) C 9- C 10 54.7 82.1 55.5 80.0 1.9 126.6 263.8 1.9 + 62. BD ( 1) O 12- C 13 57.1 289.0 59.7 288.7 2.6 124.2 108.7 1.3 + 63. BD ( 1) C 13- C 14 20.9 113.3 17.6 119.5 3.9 155.4 290.1 4.0 + 65. BD ( 1) C 13- H 26 98.9 346.4 100.3 348.2 2.2 -- -- -- + 66. BD ( 1) C 14- O 15 94.3 71.1 92.6 71.8 1.8 82.5 251.2 3.2 + 68. BD ( 1) C 14- H 28 74.9 182.6 75.1 180.3 2.2 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 10. CR (10)Br 1 104. RY ( 3)Br 1 0.67 3.89 0.046 + 22. CR ( 1) C 9 141. RY ( 3) C 9 0.56 11.45 0.072 + 23. CR ( 1) C 10 146. RY ( 4) C 10 0.59 11.45 0.073 + 25. CR ( 1) O 12 153. RY ( 3) O 12 1.17 21.38 0.141 + 28. CR ( 1) O 15 170. RY ( 3) O 15 1.11 21.37 0.137 + 29. LP ( 1)Br 1 112. RY ( 2) C 2 0.77 2.13 0.036 + 30. LP ( 2)Br 1 70. BD*( 1) C 2- C 3 3.10 1.02 0.050 + 30. LP ( 2)Br 1 71. BD*( 1) C 2- C 7 3.05 1.03 0.050 + 30. LP ( 2)Br 1 111. RY ( 1) C 2 1.12 1.45 0.036 + 31. LP ( 3)Br 1 72. BD*( 2) C 2- C 7 14.99 0.41 0.070 + 32. LP ( 1) O 12 82. BD*( 1) C 6- C 8 0.66 1.07 0.024 + 32. LP ( 1) O 12 86. BD*( 1) C 8- O 15 5.56 0.93 0.064 + 32. LP ( 1) O 12 96. BD*( 1) C 13- C 14 1.80 1.02 0.038 + 32. LP ( 1) O 12 97. BD*( 1) C 13- H 25 1.38 1.12 0.035 + 32. LP ( 1) O 12 135. RY ( 1) C 8 3.58 1.80 0.072 + 32. LP ( 1) O 12 160. RY ( 1) C 13 1.45 1.53 0.042 + 33. LP ( 2) O 12 82. BD*( 1) C 6- C 8 5.85 0.85 0.063 + 33. LP ( 2) O 12 83. BD*( 1) C 7- H 18 0.68 0.94 0.023 + 33. LP ( 2) O 12 84. BD*( 1) C 8- C 9 8.26 0.82 0.074 + 33. LP ( 2) O 12 86. BD*( 1) C 8- O 15 0.96 0.71 0.023 + 33. LP ( 2) O 12 87. BD*( 1) C 9- C 10 1.07 0.82 0.026 + 33. LP ( 2) O 12 96. BD*( 1) C 13- C 14 2.37 0.79 0.039 + 33. LP ( 2) O 12 97. BD*( 1) C 13- H 25 2.09 0.90 0.039 + 33. LP ( 2) O 12 98. BD*( 1) C 13- H 26 9.45 0.88 0.082 + 33. LP ( 2) O 12 99. BD*( 1) C 14- O 15 0.63 0.72 0.019 + 34. LP ( 1) O 15 84. BD*( 1) C 8- C 9 1.08 1.05 0.030 + 34. LP ( 1) O 15 85. BD*( 1) C 8- O 12 3.86 0.95 0.054 + 34. LP ( 1) O 15 92. BD*( 1) C 10- H 22 0.76 1.14 0.026 + 34. LP ( 1) O 15 96. BD*( 1) C 13- C 14 1.22 1.02 0.032 + 34. LP ( 1) O 15 100. BD*( 1) C 14- H 27 1.60 1.13 0.038 + 34. LP ( 1) O 15 101. BD*( 1) C 14- H 28 0.79 1.11 0.026 + 34. LP ( 1) O 15 135. RY ( 1) C 8 2.21 1.80 0.056 + 34. LP ( 1) O 15 137. RY ( 3) C 8 1.19 1.84 0.042 + 34. LP ( 1) O 15 164. RY ( 1) C 14 1.50 1.55 0.043 + 35. LP ( 2) O 15 79. BD*( 2) C 5- C 6 2.34 0.44 0.029 + 35. LP ( 2) O 15 82. BD*( 1) C 6- C 8 8.25 0.85 0.075 + 35. LP ( 2) O 15 84. BD*( 1) C 8- C 9 2.61 0.82 0.041 + 35. LP ( 2) O 15 85. BD*( 1) C 8- O 12 4.10 0.72 0.048 + 35. LP ( 2) O 15 89. BD*( 1) C 9- H 20 0.63 0.89 0.021 + 35. LP ( 2) O 15 95. BD*( 1) O 12- C 13 0.76 0.71 0.021 + 35. LP ( 2) O 15 96. BD*( 1) C 13- C 14 3.68 0.79 0.048 + 35. LP ( 2) O 15 97. BD*( 1) C 13- H 25 0.90 0.90 0.025 + 35. LP ( 2) O 15 100. BD*( 1) C 14- H 27 1.11 0.90 0.028 + 35. LP ( 2) O 15 101. BD*( 1) C 14- H 28 9.25 0.88 0.081 + 35. LP ( 2) O 15 129. RY ( 3) C 6 0.59 1.32 0.025 + 36. BD ( 1)Br 1- C 2 73. BD*( 1) C 3- C 4 2.13 1.31 0.047 + 36. BD ( 1)Br 1- C 2 81. BD*( 1) C 6- C 7 2.30 1.31 0.049 + 36. BD ( 1)Br 1- C 2 115. RY ( 1) C 3 2.43 1.97 0.062 + 36. BD ( 1)Br 1- C 2 131. RY ( 1) C 7 1.88 1.97 0.054 + 36. BD ( 1)Br 1- C 2 132. RY ( 2) C 7 0.82 1.71 0.033 + 37. BD ( 1) C 2- C 3 71. BD*( 1) C 2- C 7 3.97 1.39 0.066 + 37. BD ( 1) C 2- C 3 73. BD*( 1) C 3- C 4 2.66 1.40 0.054 + 37. BD ( 1) C 2- C 3 75. BD*( 1) C 3- H 16 1.95 1.29 0.045 + 37. BD ( 1) C 2- C 3 77. BD*( 1) C 4- H 17 1.58 1.29 0.040 + 37. BD ( 1) C 2- C 3 83. BD*( 1) C 7- H 18 1.77 1.30 0.043 + 37. BD ( 1) C 2- C 3 119. RY ( 1) C 4 0.61 2.10 0.032 + 37. BD ( 1) C 2- C 3 120. RY ( 2) C 4 2.21 1.77 0.056 + 37. BD ( 1) C 2- C 3 132. RY ( 2) C 7 2.34 1.80 0.058 + 38. BD ( 1) C 2- C 7 70. BD*( 1) C 2- C 3 3.97 1.38 0.066 + 38. BD ( 1) C 2- C 7 75. BD*( 1) C 3- H 16 1.73 1.30 0.042 + 38. BD ( 1) C 2- C 7 81. BD*( 1) C 6- C 7 3.16 1.40 0.059 + 38. BD ( 1) C 2- C 7 82. BD*( 1) C 6- C 8 2.02 1.20 0.044 + 38. BD ( 1) C 2- C 7 83. BD*( 1) C 7- H 18 2.29 1.30 0.049 + 38. BD ( 1) C 2- C 7 115. RY ( 1) C 3 1.32 2.06 0.047 + 38. BD ( 1) C 2- C 7 116. RY ( 2) C 3 0.79 1.75 0.033 + 38. BD ( 1) C 2- C 7 128. RY ( 2) C 6 2.70 2.07 0.067 + 39. BD ( 2) C 2- C 7 74. BD*( 2) C 3- C 4 34.32 0.40 0.105 + 39. BD ( 2) C 2- C 7 79. BD*( 2) C 5- C 6 30.80 0.41 0.100 + 39. BD ( 2) C 2- C 7 102. RY ( 1)Br 1 1.50 1.01 0.035 + 39. BD ( 2) C 2- C 7 118. RY ( 4) C 3 1.24 1.26 0.035 + 40. BD ( 1) C 3- C 4 69. BD*( 1)Br 1- C 2 4.00 0.88 0.053 + 40. BD ( 1) C 3- C 4 70. BD*( 1) C 2- C 3 3.09 1.35 0.058 + 40. BD ( 1) C 3- C 4 75. BD*( 1) C 3- H 16 1.67 1.27 0.041 + 40. BD ( 1) C 3- C 4 76. BD*( 1) C 4- C 5 3.09 1.37 0.058 + 40. BD ( 1) C 3- C 4 77. BD*( 1) C 4- H 17 1.53 1.26 0.039 + 40. BD ( 1) C 3- C 4 80. BD*( 1) C 5- C 11 2.13 1.19 0.045 + 40. BD ( 1) C 3- C 4 111. RY ( 1) C 2 1.88 1.79 0.052 + 40. BD ( 1) C 3- C 4 112. RY ( 2) C 2 0.84 2.07 0.037 + 40. BD ( 1) C 3- C 4 124. RY ( 2) C 5 2.76 2.02 0.067 + 41. BD ( 2) C 3- C 4 72. BD*( 2) C 2- C 7 33.81 0.37 0.100 + 41. BD ( 2) C 3- C 4 79. BD*( 2) C 5- C 6 34.09 0.40 0.104 + 41. BD ( 2) C 3- C 4 113. RY ( 3) C 2 0.54 1.27 0.023 + 42. BD ( 1) C 3- H 16 69. BD*( 1)Br 1- C 2 0.82 0.76 0.022 + 42. BD ( 1) C 3- H 16 70. BD*( 1) C 2- C 3 0.94 1.24 0.030 + 42. BD ( 1) C 3- H 16 71. BD*( 1) C 2- C 7 2.55 1.25 0.050 + 42. BD ( 1) C 3- H 16 73. BD*( 1) C 3- C 4 1.08 1.26 0.033 + 42. BD ( 1) C 3- H 16 76. BD*( 1) C 4- C 5 2.68 1.25 0.052 + 42. BD ( 1) C 3- H 16 112. RY ( 2) C 2 1.67 1.95 0.051 + 42. BD ( 1) C 3- H 16 119. RY ( 1) C 4 1.41 1.96 0.047 + 43. BD ( 1) C 4- C 5 73. BD*( 1) C 3- C 4 2.93 1.37 0.057 + 43. BD ( 1) C 4- C 5 75. BD*( 1) C 3- H 16 1.63 1.27 0.041 + 43. BD ( 1) C 4- C 5 77. BD*( 1) C 4- H 17 1.59 1.26 0.040 + 43. BD ( 1) C 4- C 5 78. BD*( 1) C 5- C 6 4.04 1.37 0.066 + 43. BD ( 1) C 4- C 5 80. BD*( 1) C 5- C 11 2.19 1.19 0.046 + 43. BD ( 1) C 4- C 5 82. BD*( 1) C 6- C 8 2.60 1.17 0.049 + 43. BD ( 1) C 4- C 5 90. BD*( 1) C 10- C 11 0.73 1.15 0.026 + 43. BD ( 1) C 4- C 5 116. RY ( 2) C 3 2.38 1.72 0.057 + 43. BD ( 1) C 4- C 5 127. RY ( 1) C 6 2.23 2.13 0.062 + 43. BD ( 1) C 4- C 5 147. RY ( 1) C 11 1.10 1.79 0.040 + 44. BD ( 1) C 4- H 17 70. BD*( 1) C 2- C 3 2.79 1.23 0.052 + 44. BD ( 1) C 4- H 17 73. BD*( 1) C 3- C 4 0.94 1.26 0.031 + 44. BD ( 1) C 4- H 17 76. BD*( 1) C 4- C 5 1.02 1.25 0.032 + 44. BD ( 1) C 4- H 17 78. BD*( 1) C 5- C 6 2.88 1.25 0.054 + 44. BD ( 1) C 4- H 17 80. BD*( 1) C 5- C 11 0.60 1.07 0.023 + 44. BD ( 1) C 4- H 17 115. RY ( 1) C 3 1.41 1.92 0.047 + 44. BD ( 1) C 4- H 17 123. RY ( 1) C 5 1.56 2.06 0.051 + 45. BD ( 1) C 5- C 6 76. BD*( 1) C 4- C 5 3.81 1.36 0.064 + 45. BD ( 1) C 5- C 6 77. BD*( 1) C 4- H 17 1.74 1.26 0.042 + 45. BD ( 1) C 5- C 6 80. BD*( 1) C 5- C 11 2.38 1.19 0.047 + 45. BD ( 1) C 5- C 6 81. BD*( 1) C 6- C 7 4.29 1.37 0.068 + 45. BD ( 1) C 5- C 6 82. BD*( 1) C 6- C 8 2.65 1.17 0.050 + 45. BD ( 1) C 5- C 6 83. BD*( 1) C 7- H 18 1.53 1.27 0.039 + 45. BD ( 1) C 5- C 6 85. BD*( 1) C 8- O 12 1.00 1.05 0.029 + 45. BD ( 1) C 5- C 6 119. RY ( 1) C 4 1.21 2.07 0.045 + 45. BD ( 1) C 5- C 6 120. RY ( 2) C 4 0.67 1.74 0.030 + 45. BD ( 1) C 5- C 6 131. RY ( 1) C 7 1.39 2.03 0.047 + 45. BD ( 1) C 5- C 6 135. RY ( 1) C 8 1.11 1.90 0.041 + 45. BD ( 1) C 5- C 6 136. RY ( 2) C 8 0.78 1.89 0.034 + 45. BD ( 1) C 5- C 6 147. RY ( 1) C 11 0.88 1.79 0.035 + 46. BD ( 2) C 5- C 6 72. BD*( 2) C 2- C 7 39.82 0.36 0.107 + 46. BD ( 2) C 5- C 6 74. BD*( 2) C 3- C 4 35.19 0.38 0.103 + 46. BD ( 2) C 5- C 6 85. BD*( 1) C 8- O 12 2.30 0.66 0.035 + 46. BD ( 2) C 5- C 6 86. BD*( 1) C 8- O 15 8.81 0.65 0.068 + 46. BD ( 2) C 5- C 6 93. BD*( 1) C 11- H 23 2.01 0.84 0.037 + 46. BD ( 2) C 5- C 6 94. BD*( 1) C 11- H 24 3.10 0.82 0.045 + 46. BD ( 2) C 5- C 6 122. RY ( 4) C 4 0.94 1.25 0.031 + 46. BD ( 2) C 5- C 6 134. RY ( 4) C 7 0.99 1.26 0.032 + 47. BD ( 1) C 5- C 11 73. BD*( 1) C 3- C 4 1.75 1.31 0.043 + 47. BD ( 1) C 5- C 11 76. BD*( 1) C 4- C 5 2.28 1.30 0.049 + 47. BD ( 1) C 5- C 11 78. BD*( 1) C 5- C 6 2.53 1.31 0.051 + 47. BD ( 1) C 5- C 11 81. BD*( 1) C 6- C 7 2.07 1.31 0.046 + 47. BD ( 1) C 5- C 11 90. BD*( 1) C 10- C 11 0.82 1.08 0.027 + 47. BD ( 1) C 5- C 11 91. BD*( 1) C 10- H 21 0.97 1.17 0.030 + 47. BD ( 1) C 5- C 11 93. BD*( 1) C 11- H 23 0.73 1.16 0.026 + 47. BD ( 1) C 5- C 11 94. BD*( 1) C 11- H 24 0.58 1.15 0.023 + 47. BD ( 1) C 5- C 11 119. RY ( 1) C 4 2.19 2.01 0.059 + 47. BD ( 1) C 5- C 11 127. RY ( 1) C 6 0.91 2.07 0.039 + 47. BD ( 1) C 5- C 11 128. RY ( 2) C 6 1.27 1.98 0.045 + 47. BD ( 1) C 5- C 11 143. RY ( 1) C 10 0.86 1.88 0.036 + 48. BD ( 1) C 6- C 7 69. BD*( 1)Br 1- C 2 3.89 0.87 0.052 + 48. BD ( 1) C 6- C 7 71. BD*( 1) C 2- C 7 3.37 1.36 0.060 + 48. BD ( 1) C 6- C 7 78. BD*( 1) C 5- C 6 4.53 1.37 0.070 + 48. BD ( 1) C 6- C 7 80. BD*( 1) C 5- C 11 2.34 1.19 0.047 + 48. BD ( 1) C 6- C 7 82. BD*( 1) C 6- C 8 2.36 1.17 0.047 + 48. BD ( 1) C 6- C 7 83. BD*( 1) C 7- H 18 1.91 1.27 0.044 + 48. BD ( 1) C 6- C 7 85. BD*( 1) C 8- O 12 0.63 1.05 0.023 + 48. BD ( 1) C 6- C 7 111. RY ( 1) C 2 1.90 1.78 0.052 + 48. BD ( 1) C 6- C 7 112. RY ( 2) C 2 0.85 2.06 0.037 + 48. BD ( 1) C 6- C 7 123. RY ( 1) C 5 1.50 2.18 0.051 + 48. BD ( 1) C 6- C 7 124. RY ( 2) C 5 0.58 2.01 0.030 + 48. BD ( 1) C 6- C 7 135. RY ( 1) C 8 0.64 1.90 0.031 + 48. BD ( 1) C 6- C 7 137. RY ( 3) C 8 1.13 1.93 0.042 + 49. BD ( 1) C 6- C 8 71. BD*( 1) C 2- C 7 1.68 1.32 0.042 + 49. BD ( 1) C 6- C 8 76. BD*( 1) C 4- C 5 1.66 1.32 0.042 + 49. BD ( 1) C 6- C 8 78. BD*( 1) C 5- C 6 2.71 1.33 0.054 + 49. BD ( 1) C 6- C 8 81. BD*( 1) C 6- C 7 2.85 1.33 0.055 + 49. BD ( 1) C 6- C 8 84. BD*( 1) C 8- C 9 0.90 1.11 0.028 + 49. BD ( 1) C 6- C 8 88. BD*( 1) C 9- H 19 1.05 1.19 0.032 + 49. BD ( 1) C 6- C 8 95. BD*( 1) O 12- C 13 0.85 1.00 0.026 + 49. BD ( 1) C 6- C 8 123. RY ( 1) C 5 2.15 2.14 0.061 + 49. BD ( 1) C 6- C 8 131. RY ( 1) C 7 2.57 1.99 0.064 + 49. BD ( 1) C 6- C 8 139. RY ( 1) C 9 1.23 1.87 0.043 + 49. BD ( 1) C 6- C 8 151. RY ( 1) O 12 0.57 2.44 0.033 + 49. BD ( 1) C 6- C 8 169. RY ( 2) O 15 1.04 2.40 0.044 + 50. BD ( 1) C 7- H 18 69. BD*( 1)Br 1- C 2 0.87 0.76 0.023 + 50. BD ( 1) C 7- H 18 70. BD*( 1) C 2- C 3 2.61 1.23 0.051 + 50. BD ( 1) C 7- H 18 71. BD*( 1) C 2- C 7 1.16 1.24 0.034 + 50. BD ( 1) C 7- H 18 78. BD*( 1) C 5- C 6 3.09 1.25 0.055 + 50. BD ( 1) C 7- H 18 81. BD*( 1) C 6- C 7 1.40 1.25 0.037 + 50. BD ( 1) C 7- H 18 82. BD*( 1) C 6- C 8 0.72 1.06 0.025 + 50. BD ( 1) C 7- H 18 112. RY ( 2) C 2 1.71 1.94 0.051 + 50. BD ( 1) C 7- H 18 127. RY ( 1) C 6 1.19 2.01 0.044 + 50. BD ( 1) C 7- H 18 128. RY ( 2) C 6 0.54 1.92 0.029 + 51. BD ( 1) C 8- C 9 81. BD*( 1) C 6- C 7 1.54 1.32 0.040 + 51. BD ( 1) C 8- C 9 82. BD*( 1) C 6- C 8 1.22 1.13 0.033 + 51. BD ( 1) C 8- C 9 87. BD*( 1) C 9- C 10 1.00 1.10 0.030 + 51. BD ( 1) C 8- C 9 88. BD*( 1) C 9- H 19 0.88 1.18 0.029 + 51. BD ( 1) C 8- C 9 89. BD*( 1) C 9- H 20 0.62 1.18 0.024 + 51. BD ( 1) C 8- C 9 91. BD*( 1) C 10- H 21 1.20 1.19 0.034 + 51. BD ( 1) C 8- C 9 99. BD*( 1) C 14- O 15 1.06 1.00 0.029 + 51. BD ( 1) C 8- C 9 127. RY ( 1) C 6 1.34 2.08 0.047 + 51. BD ( 1) C 8- C 9 128. RY ( 2) C 6 0.62 1.99 0.031 + 51. BD ( 1) C 8- C 9 143. RY ( 1) C 10 1.45 1.89 0.047 + 51. BD ( 1) C 8- C 9 168. RY ( 1) O 15 1.21 2.32 0.047 + 52. BD ( 1) C 8- O 12 78. BD*( 1) C 5- C 6 1.03 1.49 0.035 + 52. BD ( 1) C 8- O 12 86. BD*( 1) C 8- O 15 0.85 1.16 0.028 + 52. BD ( 1) C 8- O 12 87. BD*( 1) C 9- C 10 0.99 1.27 0.032 + 52. BD ( 1) C 8- O 12 96. BD*( 1) C 13- C 14 0.60 1.24 0.024 + 52. BD ( 1) C 8- O 12 97. BD*( 1) C 13- H 25 1.11 1.35 0.034 + 52. BD ( 1) C 8- O 12 161. RY ( 2) C 13 0.63 1.92 0.031 + 53. BD ( 1) C 8- O 15 79. BD*( 2) C 5- C 6 2.57 0.88 0.042 + 53. BD ( 1) C 8- O 15 85. BD*( 1) C 8- O 12 0.85 1.15 0.028 + 53. BD ( 1) C 8- O 15 89. BD*( 1) C 9- H 20 1.17 1.33 0.035 + 53. BD ( 1) C 8- O 15 96. BD*( 1) C 13- C 14 0.58 1.22 0.024 + 53. BD ( 1) C 8- O 15 100. BD*( 1) C 14- H 27 1.50 1.33 0.040 + 53. BD ( 1) C 8- O 15 165. RY ( 2) C 14 0.71 1.92 0.033 + 54. BD ( 1) C 9- C 10 84. BD*( 1) C 8- C 9 0.74 1.07 0.025 + 54. BD ( 1) C 9- C 10 85. BD*( 1) C 8- O 12 3.88 0.96 0.055 + 54. BD ( 1) C 9- C 10 88. BD*( 1) C 9- H 19 0.76 1.15 0.026 + 54. BD ( 1) C 9- C 10 89. BD*( 1) C 9- H 20 0.57 1.14 0.023 + 54. BD ( 1) C 9- C 10 90. BD*( 1) C 10- C 11 0.70 1.07 0.024 + 54. BD ( 1) C 9- C 10 91. BD*( 1) C 10- H 21 0.69 1.15 0.025 + 54. BD ( 1) C 9- C 10 92. BD*( 1) C 10- H 22 0.51 1.15 0.022 + 54. BD ( 1) C 9- C 10 93. BD*( 1) C 11- H 23 1.32 1.14 0.035 + 54. BD ( 1) C 9- C 10 136. RY ( 2) C 8 0.89 1.81 0.036 + 54. BD ( 1) C 9- C 10 148. RY ( 2) C 11 1.02 1.71 0.037 + 55. BD ( 1) C 9- H 19 82. BD*( 1) C 6- C 8 2.69 1.04 0.047 + 55. BD ( 1) C 9- H 19 84. BD*( 1) C 8- C 9 0.50 1.01 0.020 + 55. BD ( 1) C 9- H 19 85. BD*( 1) C 8- O 12 0.74 0.91 0.023 + 55. BD ( 1) C 9- H 19 86. BD*( 1) C 8- O 15 1.31 0.90 0.031 + 55. BD ( 1) C 9- H 19 90. BD*( 1) C 10- C 11 2.37 1.01 0.044 + 55. BD ( 1) C 9- H 19 137. RY ( 3) C 8 0.50 1.80 0.027 + 55. BD ( 1) C 9- H 19 144. RY ( 2) C 10 0.51 1.57 0.025 + 56. BD ( 1) C 9- H 20 85. BD*( 1) C 8- O 12 0.77 0.91 0.024 + 56. BD ( 1) C 9- H 20 86. BD*( 1) C 8- O 15 4.68 0.90 0.058 + 56. BD ( 1) C 9- H 20 92. BD*( 1) C 10- H 22 1.93 1.10 0.041 + 56. BD ( 1) C 9- H 20 135. RY ( 1) C 8 0.51 1.76 0.027 + 57. BD ( 1) C 10- C 11 76. BD*( 1) C 4- C 5 1.72 1.28 0.042 + 57. BD ( 1) C 10- C 11 80. BD*( 1) C 5- C 11 0.96 1.11 0.029 + 57. BD ( 1) C 10- C 11 87. BD*( 1) C 9- C 10 0.66 1.07 0.024 + 57. BD ( 1) C 10- C 11 88. BD*( 1) C 9- H 19 1.36 1.15 0.035 + 57. BD ( 1) C 10- C 11 91. BD*( 1) C 10- H 21 0.66 1.15 0.025 + 57. BD ( 1) C 10- C 11 92. BD*( 1) C 10- H 22 0.55 1.15 0.022 + 57. BD ( 1) C 10- C 11 93. BD*( 1) C 11- H 23 0.75 1.14 0.026 + 57. BD ( 1) C 10- C 11 94. BD*( 1) C 11- H 24 0.68 1.13 0.025 + 57. BD ( 1) C 10- C 11 124. RY ( 2) C 5 0.95 1.93 0.038 + 57. BD ( 1) C 10- C 11 139. RY ( 1) C 9 0.96 1.83 0.037 + 58. BD ( 1) C 10- H 21 80. BD*( 1) C 5- C 11 2.62 1.05 0.047 + 58. BD ( 1) C 10- H 21 84. BD*( 1) C 8- C 9 2.30 1.01 0.043 + 59. BD ( 1) C 10- H 22 89. BD*( 1) C 9- H 20 2.49 1.08 0.046 + 59. BD ( 1) C 10- H 22 94. BD*( 1) C 11- H 24 2.01 1.07 0.041 + 60. BD ( 1) C 11- H 23 78. BD*( 1) C 5- C 6 1.98 1.24 0.044 + 60. BD ( 1) C 11- H 23 79. BD*( 2) C 5- C 6 2.67 0.64 0.037 + 60. BD ( 1) C 11- H 23 80. BD*( 1) C 5- C 11 0.50 1.05 0.021 + 60. BD ( 1) C 11- H 23 87. BD*( 1) C 9- C 10 2.39 1.01 0.044 + 60. BD ( 1) C 11- H 23 125. RY ( 3) C 5 0.55 1.53 0.026 + 61. BD ( 1) C 11- H 24 78. BD*( 1) C 5- C 6 0.55 1.23 0.023 + 61. BD ( 1) C 11- H 24 79. BD*( 2) C 5- C 6 6.84 0.63 0.059 + 61. BD ( 1) C 11- H 24 80. BD*( 1) C 5- C 11 0.51 1.05 0.021 + 61. BD ( 1) C 11- H 24 92. BD*( 1) C 10- H 22 2.08 1.09 0.043 + 61. BD ( 1) C 11- H 24 125. RY ( 3) C 5 0.52 1.52 0.025 + 62. BD ( 1) O 12- C 13 82. BD*( 1) C 6- C 8 0.96 1.27 0.031 + 62. BD ( 1) O 12- C 13 86. BD*( 1) C 8- O 15 3.69 1.13 0.058 + 62. BD ( 1) O 12- C 13 99. BD*( 1) C 14- O 15 1.97 1.14 0.042 + 62. BD ( 1) O 12- C 13 100. BD*( 1) C 14- H 27 1.32 1.32 0.037 + 62. BD ( 1) O 12- C 13 135. RY ( 1) C 8 0.85 1.99 0.037 + 63. BD ( 1) C 13- C 14 97. BD*( 1) C 13- H 25 0.55 1.19 0.023 + 63. BD ( 1) C 13- C 14 100. BD*( 1) C 14- H 27 0.59 1.20 0.024 + 63. BD ( 1) C 13- C 14 137. RY ( 3) C 8 1.08 1.90 0.041 + 64. BD ( 1) C 13- H 25 85. BD*( 1) C 8- O 12 1.43 0.95 0.033 + 64. BD ( 1) C 13- H 25 99. BD*( 1) C 14- O 15 2.02 0.95 0.039 + 65. BD ( 1) C 13- H 26 101. BD*( 1) C 14- H 28 1.91 1.11 0.041 + 65. BD ( 1) C 13- H 26 165. RY ( 2) C 14 0.68 1.71 0.030 + 66. BD ( 1) C 14- O 15 84. BD*( 1) C 8- C 9 1.18 1.24 0.034 + 66. BD ( 1) C 14- O 15 85. BD*( 1) C 8- O 12 3.14 1.14 0.053 + 66. BD ( 1) C 14- O 15 95. BD*( 1) O 12- C 13 2.06 1.13 0.043 + 66. BD ( 1) C 14- O 15 97. BD*( 1) C 13- H 25 1.38 1.32 0.038 + 66. BD ( 1) C 14- O 15 135. RY ( 1) C 8 1.14 1.99 0.043 + 67. BD ( 1) C 14- H 27 86. BD*( 1) C 8- O 15 1.60 0.94 0.035 + 67. BD ( 1) C 14- H 27 95. BD*( 1) O 12- C 13 2.13 0.94 0.040 + 67. BD ( 1) C 14- H 27 168. RY ( 1) O 15 0.51 2.27 0.030 + 68. BD ( 1) C 14- H 28 98. BD*( 1) C 13- H 26 1.85 1.11 0.040 + 68. BD ( 1) C 14- H 28 161. RY ( 2) C 13 0.69 1.69 0.031 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C12H13O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -19.94000 + 2. CR ( 2)Br 1 2.00000 -451.76473 + 3. CR ( 3)Br 1 1.99999 -79.89431 + 4. CR ( 4)Br 1 2.00000 -7.16431 + 5. CR ( 5)Br 1 1.99999 -55.66329 + 6. CR ( 6)Br 1 2.00000 -7.15634 + 7. CR ( 7)Br 1 1.99999 -55.66131 + 8. CR ( 8)Br 1 2.00000 -7.15315 + 9. CR ( 9)Br 1 2.00000 -55.66048 + 10. CR (10)Br 1 1.99950 -2.76595 104(g) + 11. CR (11)Br 1 1.99989 -2.76335 + 12. CR (12)Br 1 1.99996 -2.75710 + 13. CR (13)Br 1 1.99962 -2.76585 + 14. CR (14)Br 1 1.99980 -2.75842 + 15. CR ( 1) C 2 1.99989 -10.28556 + 16. CR ( 1) C 3 1.99986 -10.24192 + 17. CR ( 1) C 4 1.99986 -10.23779 + 18. CR ( 1) C 5 1.99989 -10.24888 + 19. CR ( 1) C 6 1.99987 -10.24303 + 20. CR ( 1) C 7 1.99985 -10.23865 + 21. CR ( 1) C 8 1.99977 -10.33759 + 22. CR ( 1) C 9 1.99976 -10.22555 141(g) + 23. CR ( 1) C 10 1.99976 -10.22828 146(g) + 24. CR ( 1) C 11 1.99976 -10.23595 + 25. CR ( 1) O 12 1.99985 -19.15896 153(g) + 26. CR ( 1) C 13 1.99977 -10.28447 + 27. CR ( 1) C 14 1.99977 -10.28348 + 28. CR ( 1) O 15 1.99986 -19.15706 170(g) + 29. LP ( 1)Br 1 1.99733 -0.75170 112(v) + 30. LP ( 2)Br 1 1.98210 -0.35583 70(v),71(v),111(v) + 31. LP ( 3)Br 1 1.94742 -0.35131 72(v) + 32. LP ( 1) O 12 1.96290 -0.58424 86(v),135(v),96(v),160(v) + 97(v),82(v) + 33. LP ( 2) O 12 1.91807 -0.35939 98(v),84(v),82(v),96(v) + 97(v),87(r),86(v),83(r) + 99(r) + 34. LP ( 1) O 15 1.96390 -0.59059 85(v),135(v),100(v),164(v) + 96(v),137(v),84(v),101(v) + 92(r) + 35. LP ( 2) O 15 1.91383 -0.35776 101(v),82(v),85(v),96(v) + 84(v),79(r),100(v),97(r) + 95(r),89(r),129(r) + 36. BD ( 1)Br 1- C 2 1.98774 -0.62416 115(v),81(v),73(v),131(v) + 132(v) + 37. BD ( 1) C 2- C 3 1.98011 -0.71435 71(g),73(g),132(v),120(v) + 75(g),83(v),77(v),119(v) + 38. BD ( 1) C 2- C 7 1.97952 -0.71489 70(g),81(g),128(v),83(g) + 82(v),75(v),115(v),116(v) + 39. BD ( 2) C 2- C 7 1.68833 -0.32480 74(v),79(v),102(v),118(v) + 40. BD ( 1) C 3- C 4 1.97360 -0.69186 69(v),70(g),76(g),124(v) + 80(v),111(v),75(g),77(g) + 112(v) + 41. BD ( 2) C 3- C 4 1.67955 -0.31205 79(v),72(v),113(v) + 42. BD ( 1) C 3- H 16 1.98242 -0.57485 76(v),71(v),112(v),119(v) + 73(g),70(g),69(v) + 43. BD ( 1) C 4- C 5 1.97454 -0.68573 78(g),73(g),82(v),116(v) + 127(v),80(g),75(v),77(g) + 147(v),90(v) + 44. BD ( 1) C 4- H 17 1.98269 -0.57116 78(v),70(v),123(v),115(v) + 76(g),73(g),80(v) + 45. BD ( 1) C 5- C 6 1.96742 -0.68481 81(g),76(g),82(g),80(g) + 77(v),83(v),131(v),119(v) + 135(v),85(v),147(v),136(v) + 120(v) + 46. BD ( 2) C 5- C 6 1.63886 -0.30154 72(v),74(v),86(v),94(v) + 85(v),93(v),134(v),122(v) + 47. BD ( 1) C 5- C 11 1.97802 -0.62300 78(g),76(g),119(v),81(v) + 73(v),128(v),91(v),127(v) + 143(v),90(g),93(g),94(g) + 48. BD ( 1) C 6- C 7 1.96605 -0.68403 78(g),69(v),71(g),82(g) + 80(v),83(g),111(v),123(v) + 137(v),112(v),135(v),85(v) + 124(v) + 49. BD ( 1) C 6- C 8 1.97406 -0.64768 81(g),78(g),131(v),123(v) + 71(v),76(v),139(v),88(v) + 169(v),84(g),95(v),151(v) + 50. BD ( 1) C 7- H 18 1.98013 -0.56880 78(v),70(v),112(v),81(g) + 127(v),71(g),69(v),82(v) + 128(v) + 51. BD ( 1) C 8- C 9 1.98110 -0.64001 81(v),143(v),127(v),82(g) + 168(v),91(v),99(v),87(g) + 88(g),89(g),128(v) + 52. BD ( 1) C 8- O 12 1.98886 -0.80809 97(v),78(v),87(v),86(g) + 161(v),96(v) + 53. BD ( 1) C 8- O 15 1.98337 -0.79079 79(v),100(v),89(v),85(g) + 165(v),96(v) + 54. BD ( 1) C 9- C 10 1.98078 -0.60357 85(v),93(v),148(v),136(v) + 88(g),84(g),90(g),91(g) + 89(g),92(g) + 55. BD ( 1) C 9- H 19 1.98174 -0.54795 82(v),90(v),86(v),85(v) + 144(v),137(v),84(g) + 56. BD ( 1) C 9- H 20 1.97992 -0.54940 86(v),92(v),85(v),135(v) + 57. BD ( 1) C 10- C 11 1.98649 -0.60614 76(v),88(v),139(v),80(g) + 124(v),93(g),94(g),91(g) + 87(g),92(g) + 58. BD ( 1) C 10- H 21 1.98513 -0.54841 80(v),84(v) + 59. BD ( 1) C 10- H 22 1.98505 -0.54319 89(v),94(v) + 60. BD ( 1) C 11- H 23 1.98094 -0.55191 79(v),87(v),78(v),125(v) + 80(g) + 61. BD ( 1) C 11- H 24 1.97325 -0.54749 79(v),92(v),78(v),125(v) + 80(g) + 62. BD ( 1) O 12- C 13 1.98248 -0.77832 86(v),99(v),100(v),82(v) + 135(v) + 63. BD ( 1) C 13- C 14 1.99521 -0.65407 137(r),100(g),97(g) + 64. BD ( 1) C 13- H 25 1.98759 -0.59069 99(v),85(v) + 65. BD ( 1) C 13- H 26 1.99187 -0.58424 101(v),165(v) + 66. BD ( 1) C 14- O 15 1.98321 -0.78172 85(v),95(v),97(v),84(v) + 135(v) + 67. BD ( 1) C 14- H 27 1.98621 -0.59033 95(v),86(v),168(v) + 68. BD ( 1) C 14- H 28 1.99143 -0.58394 98(v),161(v) + ------ non-Lewis ---------------------------------- + 69. BD*( 1)Br 1- C 2 0.02635 0.18689 + 70. BD*( 1) C 2- C 3 0.02267 0.66288 + 71. BD*( 1) C 2- C 7 0.02205 0.67418 + 72. BD*( 2) C 2- C 7 0.37596 0.06115 + 73. BD*( 1) C 3- C 4 0.01555 0.68384 + 74. BD*( 2) C 3- C 4 0.32483 0.07587 + 75. BD*( 1) C 3- H 16 0.01126 0.58025 + 76. BD*( 1) C 4- C 5 0.02041 0.67716 + 77. BD*( 1) C 4- H 17 0.01128 0.57150 + 78. BD*( 1) C 5- C 6 0.02767 0.68337 + 79. BD*( 2) C 5- C 6 0.35180 0.08652 + 80. BD*( 1) C 5- C 11 0.02104 0.50209 + 81. BD*( 1) C 6- C 7 0.02208 0.68370 + 82. BD*( 1) C 6- C 8 0.05261 0.48820 + 83. BD*( 1) C 7- H 18 0.01589 0.58132 + 84. BD*( 1) C 8- C 9 0.03747 0.46278 + 85. BD*( 1) C 8- O 12 0.05479 0.36112 + 86. BD*( 1) C 8- O 15 0.06521 0.34870 + 87. BD*( 1) C 9- C 10 0.01398 0.45942 + 88. BD*( 1) C 9- H 19 0.00881 0.54445 + 89. BD*( 1) C 9- H 20 0.01113 0.53673 + 90. BD*( 1) C 10- C 11 0.01063 0.46180 + 91. BD*( 1) C 10- H 21 0.00848 0.54610 + 92. BD*( 1) C 10- H 22 0.01247 0.54686 + 93. BD*( 1) C 11- H 23 0.00913 0.53503 + 94. BD*( 1) C 11- H 24 0.01189 0.52264 + 95. BD*( 1) O 12- C 13 0.01750 0.35186 + 96. BD*( 1) C 13- C 14 0.02617 0.43246 + 97. BD*( 1) C 13- H 25 0.01492 0.53988 + 98. BD*( 1) C 13- H 26 0.02504 0.52537 + 99. BD*( 1) C 14- O 15 0.01711 0.35896 + 100. BD*( 1) C 14- H 27 0.01386 0.54170 + 101. BD*( 1) C 14- H 28 0.02629 0.52419 + 102. RY ( 1)Br 1 0.00208 0.68992 + 103. RY ( 2)Br 1 0.00096 0.75298 + 104. RY ( 3)Br 1 0.00061 1.12750 + 105. RY ( 4)Br 1 0.00026 0.83661 + 106. RY ( 5)Br 1 0.00012 0.94782 + 107. RY ( 6)Br 1 0.00004 0.65365 + 108. RY ( 7)Br 1 0.00003 0.68127 + 109. RY ( 8)Br 1 0.00002 0.77533 + 110. RY ( 9)Br 1 0.00001 0.72405 + 111. RY ( 1) C 2 0.00648 1.09699 + 112. RY ( 2) C 2 0.00506 1.37603 + 113. RY ( 3) C 2 0.00079 0.95594 + 114. RY ( 4) C 2 0.00037 0.72111 + 115. RY ( 1) C 3 0.00532 1.34995 + 116. RY ( 2) C 3 0.00348 1.03102 + 117. RY ( 3) C 3 0.00044 0.72978 + 118. RY ( 4) C 3 0.00030 0.93826 + 119. RY ( 1) C 4 0.00504 1.38654 + 120. RY ( 2) C 4 0.00315 1.05422 + 121. RY ( 3) C 4 0.00035 0.75354 + 122. RY ( 4) C 4 0.00017 0.94528 + 123. RY ( 1) C 5 0.00485 1.49169 + 124. RY ( 2) C 5 0.00382 1.32729 + 125. RY ( 3) C 5 0.00121 0.97734 + 126. RY ( 4) C 5 0.00052 0.83827 + 127. RY ( 1) C 6 0.00532 1.44203 + 128. RY ( 2) C 6 0.00457 1.35396 + 129. RY ( 3) C 6 0.00166 0.96630 + 130. RY ( 4) C 6 0.00107 0.98475 + 131. RY ( 1) C 7 0.00659 1.34580 + 132. RY ( 2) C 7 0.00474 1.08300 + 133. RY ( 3) C 7 0.00059 0.75440 + 134. RY ( 4) C 7 0.00043 0.96148 + 135. RY ( 1) C 8 0.00958 1.21323 + 136. RY ( 2) C 8 0.00563 1.20958 + 137. RY ( 3) C 8 0.00433 1.24986 + 138. RY ( 4) C 8 0.00146 1.24102 + 139. RY ( 1) C 9 0.00350 1.22511 + 140. RY ( 2) C 9 0.00156 1.04005 + 141. RY ( 3) C 9 0.00070 1.22500 + 142. RY ( 4) C 9 0.00059 0.96828 + 143. RY ( 1) C 10 0.00300 1.25449 + 144. RY ( 2) C 10 0.00082 1.02447 + 145. RY ( 3) C 10 0.00072 0.98043 + 146. RY ( 4) C 10 0.00028 1.21918 + 147. RY ( 1) C 11 0.00290 1.10725 + 148. RY ( 2) C 11 0.00153 1.10587 + 149. RY ( 3) C 11 0.00095 1.01040 + 150. RY ( 4) C 11 0.00028 1.17422 + 151. RY ( 1) O 12 0.00168 1.79392 + 152. RY ( 2) O 12 0.00123 1.60483 + 153. RY ( 3) O 12 0.00044 2.22363 + 154. RY ( 4) O 12 0.00023 2.07861 + 155. RY ( 5) O 12 0.00017 2.33043 + 156. RY ( 6) O 12 0.00010 2.10971 + 157. RY ( 7) O 12 0.00004 2.04062 + 158. RY ( 8) O 12 0.00003 1.92169 + 159. RY ( 9) O 12 0.00002 2.05079 + 160. RY ( 1) C 13 0.00306 0.94753 + 161. RY ( 2) C 13 0.00193 1.10796 + 162. RY ( 3) C 13 0.00067 0.98780 + 163. RY ( 4) C 13 0.00041 1.03087 + 164. RY ( 1) C 14 0.00311 0.95809 + 165. RY ( 2) C 14 0.00200 1.12480 + 166. RY ( 3) C 14 0.00066 0.96003 + 167. RY ( 4) C 14 0.00040 1.04022 + 168. RY ( 1) O 15 0.00201 1.67740 + 169. RY ( 2) O 15 0.00140 1.74957 + 170. RY ( 3) O 15 0.00043 2.20860 + 171. RY ( 4) O 15 0.00033 2.18486 + 172. RY ( 5) O 15 0.00022 2.27326 + 173. RY ( 6) O 15 0.00011 2.02524 + 174. RY ( 7) O 15 0.00004 2.06488 + 175. RY ( 8) O 15 0.00003 1.95008 + 176. RY ( 9) O 15 0.00002 2.03802 + 177. RY ( 1) H 16 0.00119 0.61845 + 178. RY ( 1) H 17 0.00084 0.63384 + 179. RY ( 1) H 18 0.00424 0.68959 + 180. RY ( 1) H 19 0.00283 0.64845 + 181. RY ( 1) H 20 0.00191 0.65212 + 182. RY ( 1) H 21 0.00133 0.62935 + 183. RY ( 1) H 22 0.00306 0.66966 + 184. RY ( 1) H 23 0.00127 0.63838 + 185. RY ( 1) H 24 0.00146 0.64125 + 186. RY ( 1) H 25 0.00116 0.59199 + 187. RY ( 1) H 26 0.00234 0.61304 + 188. RY ( 1) H 27 0.00108 0.58569 + 189. RY ( 1) H 28 0.00238 0.65104 + ------------------------------- + Total Lewis 134.13949 ( 98.6320%) + Valence non-Lewis 1.70634 ( 1.2547%) + Rydberg non-Lewis 0.15417 ( 0.1134%) + ------------------------------- + Total unit 1 136.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 12 2 15 2 END + BOND S 1 2 S 2 3 D 2 7 D 3 4 S 3 16 S 4 5 S 4 17 D 5 6 S 5 11 S 6 7 S 6 8 + S 7 18 S 8 9 S 8 12 S 8 15 S 9 10 S 9 19 S 9 20 S 10 11 S 10 21 S 10 22 + S 11 23 S 11 24 S 12 13 S 13 14 S 13 25 S 13 26 S 14 15 S 14 27 S 14 28 + END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -19.94000 1. CR ( 1)Br 1 + 2. 2.00000 -451.76473 2. CR ( 2)Br 1 + 3. 2.00000 -7.16431 4. CR ( 4)Br 1 + 4. 2.00000 -7.15634 6. CR ( 6)Br 1 + 5. 2.00000 -7.15315 8. CR ( 8)Br 1 + 6. 2.00000 -55.66048 9. CR ( 9)Br 1 + 7. 1.99999 -79.89431 3. CR ( 3)Br 1 + 8. 1.99999 -55.66131 7. CR ( 7)Br 1 + 9. 1.99999 -55.66329 5. CR ( 5)Br 1 + 10. 1.99996 -2.75710 12. CR (12)Br 1 + 11. 1.99989 -2.76335 11. CR (11)Br 1 + 12. 1.99989 -10.24888 18. CR ( 1) C 5 + 13. 1.99989 -10.28556 15. CR ( 1) C 2 + 14. 1.99987 -10.24303 19. CR ( 1) C 6 + 15. 1.99986 -10.24192 16. CR ( 1) C 3 + 16. 1.99986 -10.23779 17. CR ( 1) C 4 + 17. 1.99986 -19.15706 28. CR ( 1) O 15 + 18. 1.99985 -19.15896 25. CR ( 1) O 12 + 19. 1.99985 -10.23865 20. CR ( 1) C 7 + 20. 1.99980 -2.75842 14. CR (14)Br 1 + 21. 1.99977 -10.28348 27. CR ( 1) C 14 + 22. 1.99977 -10.28447 26. CR ( 1) C 13 + 23. 1.99977 -10.33759 21. CR ( 1) C 8 + 24. 1.99976 -10.22828 23. CR ( 1) C 10 + 25. 1.99976 -10.22555 22. CR ( 1) C 9 + 26. 1.99976 -10.23595 24. CR ( 1) C 11 + 27. 1.99962 -2.76585 13. CR (13)Br 1 + 28. 1.99950 -2.76595 10. CR (10)Br 1 + 29. 1.99733 -0.75170 29. LP ( 1)Br 1 + 30. 1.99521 -0.65407 63. BD ( 1) C 13- C 14 + 31. 1.99187 -0.58424 65. BD ( 1) C 13- H 26 + 32. 1.99143 -0.58394 68. BD ( 1) C 14- H 28 + 33. 1.98886 -0.80809 52. BD ( 1) C 8- O 12 + 34. 1.98774 -0.62416 36. BD ( 1)Br 1- C 2 + 35. 1.98759 -0.59069 64. BD ( 1) C 13- H 25 + 36. 1.98649 -0.60614 57. BD ( 1) C 10- C 11 + 37. 1.98621 -0.59033 67. BD ( 1) C 14- H 27 + 38. 1.98513 -0.54841 58. BD ( 1) C 10- H 21 + 39. 1.98505 -0.54319 59. BD ( 1) C 10- H 22 + 40. 1.98337 -0.79079 53. BD ( 1) C 8- O 15 + 41. 1.98321 -0.78172 66. BD ( 1) C 14- O 15 + 42. 1.98269 -0.57116 44. BD ( 1) C 4- H 17 + 43. 1.98248 -0.77832 62. BD ( 1) O 12- C 13 + 44. 1.98242 -0.57485 42. BD ( 1) C 3- H 16 + 45. 1.98210 -0.35583 30. LP ( 2)Br 1 + 46. 1.98174 -0.54795 55. BD ( 1) C 9- H 19 + 47. 1.98110 -0.64001 51. BD ( 1) C 8- C 9 + 48. 1.98094 -0.55191 60. BD ( 1) C 11- H 23 + 49. 1.98078 -0.60357 54. BD ( 1) C 9- C 10 + 50. 1.98013 -0.56880 50. BD ( 1) C 7- H 18 + 51. 1.98011 -0.71435 37. BD ( 1) C 2- C 3 + 52. 1.97992 -0.54940 56. BD ( 1) C 9- H 20 + 53. 1.97952 -0.71489 38. BD ( 1) C 2- C 7 + 54. 1.97802 -0.62300 47. BD ( 1) C 5- C 11 + 55. 1.97454 -0.68573 43. BD ( 1) C 4- C 5 + 56. 1.97406 -0.64768 49. BD ( 1) C 6- C 8 + 57. 1.97360 -0.69186 40. BD ( 1) C 3- C 4 + 58. 1.97325 -0.54749 61. BD ( 1) C 11- H 24 + 59. 1.96742 -0.68481 45. BD ( 1) C 5- C 6 + 60. 1.96605 -0.68403 48. BD ( 1) C 6- C 7 + 61. 1.96390 -0.59059 34. LP ( 1) O 15 + 62. 1.96290 -0.58424 32. LP ( 1) O 12 + 63. 1.94742 -0.35131 31. LP ( 3)Br 1 + 64. 1.91807 -0.35939 33. LP ( 2) O 12 + 65. 1.91383 -0.35776 35. LP ( 2) O 15 + 66. 1.68833 -0.32480 39. BD ( 2) C 2- C 7 + 67. 1.67955 -0.31205 41. BD ( 2) C 3- C 4 + 68. 1.63886 -0.30154 46. BD ( 2) C 5- C 6 + 69. 0.37596 0.06115 72. BD*( 2) C 2- C 7 + 70. 0.35180 0.08652 79. BD*( 2) C 5- C 6 + 71. 0.32483 0.07587 74. BD*( 2) C 3- C 4 + 72. 0.06521 0.34870 86. BD*( 1) C 8- O 15 + 73. 0.05479 0.36112 85. BD*( 1) C 8- O 12 + 74. 0.05261 0.48820 82. BD*( 1) C 6- C 8 + 75. 0.03747 0.46278 84. BD*( 1) C 8- C 9 + 76. 0.02767 0.68337 78. BD*( 1) C 5- C 6 + 77. 0.02635 0.18689 69. BD*( 1)Br 1- C 2 + 78. 0.02629 0.52419 101. BD*( 1) C 14- H 28 + 79. 0.02617 0.43246 96. BD*( 1) C 13- C 14 + 80. 0.02504 0.52537 98. BD*( 1) C 13- H 26 + 81. 0.02267 0.66288 70. BD*( 1) C 2- C 3 + 82. 0.02208 0.68370 81. BD*( 1) C 6- C 7 + 83. 0.02205 0.67418 71. BD*( 1) C 2- C 7 + 84. 0.02104 0.50209 80. BD*( 1) C 5- C 11 + 85. 0.02041 0.67716 76. BD*( 1) C 4- C 5 + 86. 0.01750 0.35186 95. BD*( 1) O 12- C 13 + 87. 0.01711 0.35896 99. BD*( 1) C 14- O 15 + 88. 0.01589 0.58132 83. BD*( 1) C 7- H 18 + 89. 0.01555 0.68384 73. BD*( 1) C 3- C 4 + 90. 0.01492 0.53988 97. BD*( 1) C 13- H 25 + 91. 0.01398 0.45942 87. BD*( 1) C 9- C 10 + 92. 0.01386 0.54170 100. BD*( 1) C 14- H 27 + 93. 0.01247 0.54686 92. BD*( 1) C 10- H 22 + 94. 0.01189 0.52264 94. BD*( 1) C 11- H 24 + 95. 0.01128 0.57150 77. BD*( 1) C 4- H 17 + 96. 0.01126 0.58025 75. BD*( 1) C 3- H 16 + 97. 0.01113 0.53673 89. BD*( 1) C 9- H 20 + 98. 0.01063 0.46180 90. BD*( 1) C 10- C 11 + 99. 0.00958 1.21323 135. RY ( 1) C 8 + 100. 0.00913 0.53503 93. BD*( 1) C 11- H 23 + 101. 0.00881 0.54445 88. BD*( 1) C 9- H 19 + 102. 0.00848 0.54610 91. BD*( 1) C 10- H 21 + 103. 0.00659 1.34580 131. RY ( 1) C 7 + 104. 0.00648 1.09699 111. RY ( 1) C 2 + 105. 0.00563 1.20958 136. RY ( 2) C 8 + 106. 0.00532 1.44203 127. RY ( 1) C 6 + 107. 0.00532 1.34995 115. RY ( 1) C 3 + 108. 0.00506 1.37603 112. RY ( 2) C 2 + 109. 0.00504 1.38654 119. RY ( 1) C 4 + 110. 0.00485 1.49169 123. RY ( 1) C 5 + 111. 0.00474 1.08300 132. RY ( 2) C 7 + 112. 0.00457 1.35396 128. RY ( 2) C 6 + 113. 0.00433 1.24986 137. RY ( 3) C 8 + 114. 0.00424 0.68959 179. RY ( 1) H 18 + 115. 0.00382 1.32729 124. RY ( 2) C 5 + 116. 0.00350 1.22511 139. RY ( 1) C 9 + 117. 0.00348 1.03102 116. RY ( 2) C 3 + 118. 0.00315 1.05422 120. RY ( 2) C 4 + 119. 0.00311 0.95809 164. RY ( 1) C 14 + 120. 0.00306 0.66966 183. RY ( 1) H 22 + 121. 0.00306 0.94753 160. RY ( 1) C 13 + 122. 0.00300 1.25449 143. RY ( 1) C 10 + 123. 0.00290 1.10725 147. RY ( 1) C 11 + 124. 0.00283 0.64845 180. RY ( 1) H 19 + 125. 0.00238 0.65104 189. RY ( 1) H 28 + 126. 0.00234 0.61304 187. RY ( 1) H 26 + 127. 0.00208 0.68992 102. RY ( 1)Br 1 + 128. 0.00201 1.67740 168. RY ( 1) O 15 + 129. 0.00200 1.12480 165. RY ( 2) C 14 + 130. 0.00193 1.10796 161. RY ( 2) C 13 + 131. 0.00191 0.65212 181. RY ( 1) H 20 + 132. 0.00168 1.79392 151. RY ( 1) O 12 + 133. 0.00166 0.96630 129. RY ( 3) C 6 + 134. 0.00156 1.04005 140. RY ( 2) C 9 + 135. 0.00153 1.10587 148. RY ( 2) C 11 + 136. 0.00146 1.24102 138. RY ( 4) C 8 + 137. 0.00146 0.64125 185. RY ( 1) H 24 + 138. 0.00140 1.74957 169. RY ( 2) O 15 + 139. 0.00133 0.62935 182. RY ( 1) H 21 + 140. 0.00127 0.63838 184. RY ( 1) H 23 + 141. 0.00123 1.60483 152. RY ( 2) O 12 + 142. 0.00121 0.97734 125. RY ( 3) C 5 + 143. 0.00119 0.61845 177. RY ( 1) H 16 + 144. 0.00116 0.59199 186. RY ( 1) H 25 + 145. 0.00108 0.58569 188. RY ( 1) H 27 + 146. 0.00107 0.98475 130. RY ( 4) C 6 + 147. 0.00096 0.75298 103. RY ( 2)Br 1 + 148. 0.00095 1.01040 149. RY ( 3) C 11 + 149. 0.00084 0.63384 178. RY ( 1) H 17 + 150. 0.00082 1.02447 144. RY ( 2) C 10 + 151. 0.00079 0.95594 113. RY ( 3) C 2 + 152. 0.00072 0.98043 145. RY ( 3) C 10 + 153. 0.00070 1.22500 141. RY ( 3) C 9 + 154. 0.00067 0.98780 162. RY ( 3) C 13 + 155. 0.00066 0.96003 166. RY ( 3) C 14 + 156. 0.00061 1.12750 104. RY ( 3)Br 1 + 157. 0.00059 0.96828 142. RY ( 4) C 9 + 158. 0.00059 0.75440 133. RY ( 3) C 7 + 159. 0.00052 0.83827 126. RY ( 4) C 5 + 160. 0.00044 0.72978 117. RY ( 3) C 3 + 161. 0.00044 2.22363 153. RY ( 3) O 12 + 162. 0.00043 2.20860 170. RY ( 3) O 15 + 163. 0.00043 0.96148 134. RY ( 4) C 7 + 164. 0.00041 1.03087 163. RY ( 4) C 13 + 165. 0.00040 1.04022 167. RY ( 4) C 14 + 166. 0.00037 0.72111 114. RY ( 4) C 2 + 167. 0.00035 0.75354 121. RY ( 3) C 4 + 168. 0.00033 2.18486 171. RY ( 4) O 15 + 169. 0.00030 0.93826 118. RY ( 4) C 3 + 170. 0.00028 1.21918 146. RY ( 4) C 10 + 171. 0.00028 1.17422 150. RY ( 4) C 11 + 172. 0.00026 0.83661 105. RY ( 4)Br 1 + 173. 0.00023 2.07861 154. RY ( 4) O 12 + 174. 0.00022 2.27326 172. RY ( 5) O 15 + 175. 0.00017 2.33043 155. RY ( 5) O 12 + 176. 0.00017 0.94528 122. RY ( 4) C 4 + 177. 0.00012 0.94782 106. RY ( 5)Br 1 + 178. 0.00011 2.02524 173. RY ( 6) O 15 + 179. 0.00010 2.10971 156. RY ( 6) O 12 + 180. 0.00004 0.65365 107. RY ( 6)Br 1 + 181. 0.00004 2.04062 157. RY ( 7) O 12 + 182. 0.00004 2.06488 174. RY ( 7) O 15 + 183. 0.00003 1.92169 158. RY ( 8) O 12 + 184. 0.00003 1.95008 175. RY ( 8) O 15 + 185. 0.00003 0.68127 108. RY ( 7)Br 1 + 186. 0.00002 0.77533 109. RY ( 8)Br 1 + 187. 0.00002 2.05079 159. RY ( 9) O 12 + 188. 0.00002 2.03802 176. RY ( 9) O 15 + 189. 0.00001 0.72405 110. RY ( 9)Br 1 + + NBO analysis completed in 0.77 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 774392 words (5.91 MB) + Maximum scratch memory used by G16NBO was 63363 words (0.48 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-803038.EUF" + Read unf file /home/rpaton/opt/midi/Gau-803038.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr42_wb97xd_popncreated by GaussianPrep + NAtoms= 28 NBasis= 189 NBsUse= 189 ICharg= 0 Multip= 1 NE= 136 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 189 LenBuf= 2048 NRI=1 N= 189 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 35721 LenBuf= 2048 NRI=1 N= 189 189 + Store file 10524 Len= 35721. + NPA CHARGES NI= 0 NR= 1 NTot= 28 LenBuf= 2048 NRI=1 N= 28 + Recovered energy= -3173.84343565 dipole= 0.762870233575 -0.113121996619 0.212166522717 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C12H13Br1O2\RPATON\25-Sep-2024\0\\# p + op=(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr42_wb97xd_popncreat + ed by GaussianPrep\\0,1\Br,0,-3.428086,-0.473102,-0.056927\C,0,-1.7586 + 28,0.43068,0.00655\C,0,-1.721726,1.798121,0.246126\C,0,-0.49474,2.4469 + 75,0.260833\C,0,0.69824,1.753207,0.060461\C,0,0.641628,0.373279,-0.143 + 968\C,0,-0.586783,-0.278374,-0.194909\C,0,1.916216,-0.447422,-0.255539 + \C,0,3.080987,0.377608,-0.793501\C,0,3.25398,1.621395,0.09467\C,0,2.00 + 7033,2.520736,-0.000455\O,0,1.668228,-1.611971,-1.050421\C,0,2.061675, + -2.751903,-0.269453\C,0,1.845227,-2.250489,1.161109\O,0,2.307444,-0.90 + 1489,1.054982\H,0,-2.642427,2.350472,0.407026\H,0,-0.464315,3.522278,0 + .426823\H,0,-0.61176,-1.337419,-0.42399\H,0,3.977216,-0.252524,-0.7758 + 23\H,0,2.868497,0.656852,-1.834095\H,0,4.143143,2.188614,-0.205796\H,0 + ,3.402147,1.284806,1.128387\H,0,2.028781,3.278576,0.794271\H,0,2.03590 + 3,3.066586,-0.957911\H,0,1.424791,-3.593616,-0.557662\H,0,3.117791,-3. + 007177,-0.440188\H,0,2.455556,-2.755956,1.914793\H,0,0.783648,-2.29811 + 3,1.448565\\Version=ES64L-G16RevC.01\State=1-A\HF=-3173.8434357\RMSD=8 + .323e-09\Dipole=0.7628702,-0.113122,0.2121665\Quadrupole=-1.8036057,7. + 9099053,-6.1062996,-2.0194651,-0.5926091,-1.7044492\PG=C01 [X(C12H13Br + 1O2)]\\@ + The archive entry for this job was punched. + + + THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. + -- FROM A TEABAG (BELONGING TO W.H.?) + Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. + Elapsed time: 0 days 0 hours 0 minutes 13.8 seconds. + File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:37:40 2024. diff --git a/tests/arbr12/midi/fukui/arbr43_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr43_wb97xd_popn.log new file mode 100644 index 0000000..e8a4cd3 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr43_wb97xd_popn.log @@ -0,0 +1,2301 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr43_wb97xd_popn.com + Output=popn/arbr43_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-803298.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 803299. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr43_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr43_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.011 -0.25382 -0.02621 + C 1.16576 0.19189 0.01007 + C 0.78058 1.52739 0.06485 + C -0.57456 1.82881 0.08324 + C -1.55292 0.83825 0.05337 + C -1.13706 -0.49828 0.01338 + C 0.2226 -0.8186 -0.01567 + O -1.99553 -1.56799 -0.03496 + C -3.35944 -1.26384 0.31444 + C -3.85566 -0.01659 -0.42134 + C -3.02438 1.19035 0.04571 + H 1.52691 2.31435 0.08667 + H -0.88572 2.87188 0.11245 + H 0.50755 -1.86398 -0.05396 + H -3.92469 -2.15668 0.03302 + H -3.43594 -1.1213 1.40444 + H -3.7314 -0.17128 -1.50109 + H -4.92192 0.14042 -0.21885 + H -3.34635 1.48519 1.0567 + H -3.19865 2.05287 -0.6108 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.010998 -0.253824 -0.026206 + 2 6 0 1.165755 0.191885 0.010067 + 3 6 0 0.780577 1.527393 0.064852 + 4 6 0 -0.574558 1.828808 0.083243 + 5 6 0 -1.552916 0.838248 0.053370 + 6 6 0 -1.137064 -0.498279 0.013384 + 7 6 0 0.222598 -0.818601 -0.015674 + 8 8 0 -1.995531 -1.567990 -0.034957 + 9 6 0 -3.359436 -1.263836 0.314438 + 10 6 0 -3.855655 -0.016587 -0.421344 + 11 6 0 -3.024383 1.190352 0.045709 + 12 1 0 1.526910 2.314348 0.086666 + 13 1 0 -0.885724 2.871880 0.112450 + 14 1 0 0.507549 -1.863978 -0.053963 + 15 1 0 -3.924690 -2.156683 0.033023 + 16 1 0 -3.435935 -1.121299 1.404444 + 17 1 0 -3.731398 -0.171277 -1.501091 + 18 1 0 -4.921919 0.140424 -0.218845 + 19 1 0 -3.346346 1.485185 1.056704 + 20 1 0 -3.198649 2.052865 -0.610801 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.898656 0.000000 + 3 C 2.855837 1.391023 0.000000 + 4 C 4.147957 2.390306 1.388373 0.000000 + 5 C 4.693428 2.794787 2.433155 1.392582 0.000000 + 6 C 4.155448 2.404020 2.789864 2.395126 1.400299 + 7 C 2.845041 1.382494 2.412781 2.766589 2.429478 + 8 O 5.176142 3.618414 4.159102 3.683934 2.448202 + 9 C 6.458993 4.763310 4.999296 4.168146 2.783959 + 10 C 6.882103 5.044218 4.910693 3.798116 2.501740 + 11 C 6.206178 4.307605 3.819906 2.531932 1.513027 + 12 H 2.968293 2.154333 1.084798 2.156833 3.415451 + 13 H 4.997369 3.376599 2.141605 1.088888 2.141097 + 14 H 2.976680 2.159608 3.404418 3.850513 3.399862 + 15 H 7.192228 5.606151 5.976033 5.206731 3.820384 + 16 H 6.660497 4.984405 5.156457 4.316964 3.034961 + 17 H 6.902319 5.137859 5.069080 4.059075 2.860293 + 18 H 7.945043 6.092194 5.875596 4.673483 3.451267 + 19 H 6.679272 4.809067 4.244649 2.957788 2.154437 + 20 H 6.649984 4.785054 4.070242 2.723555 2.150548 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.397187 0.000000 + 8 O 1.372437 2.341378 0.000000 + 9 C 2.369736 3.624662 1.440425 0.000000 + 10 C 2.794951 4.176116 2.452796 1.530764 0.000000 + 11 C 2.532685 3.818710 2.945080 2.491488 1.538133 + 12 H 3.874661 3.395154 5.243561 6.060665 5.887558 + 13 H 3.380970 3.855443 4.578848 4.823297 4.177160 + 14 H 2.138790 1.084194 2.520591 3.930580 4.752407 + 15 H 3.243694 4.358077 2.018127 1.093564 2.188887 + 16 H 2.758262 3.936143 2.084747 1.101945 2.174869 + 17 H 3.021777 4.273123 2.667131 2.151322 1.097826 + 18 H 3.845387 5.237085 3.393559 2.167416 1.096621 + 19 H 3.146994 4.381185 3.512592 2.847498 2.167796 + 20 H 3.338873 4.506043 3.858715 3.447089 2.179491 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 4.688210 0.000000 + 13 H 2.721370 2.476350 0.000000 + 14 H 4.670483 4.303171 4.939358 0.000000 + 15 H 3.466029 7.050740 5.876059 4.442745 0.000000 + 16 H 2.712797 6.178191 4.911039 4.269612 1.786532 + 17 H 2.178645 6.029022 4.467906 4.788328 2.516487 + 18 H 2.184715 6.812245 4.884821 5.789986 2.516864 + 19 H 1.101225 5.037570 2.978120 5.225225 3.826958 + 20 H 1.097863 4.783904 2.558027 5.421036 4.319947 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.071152 0.000000 + 18 H 2.536762 1.777260 0.000000 + 19 H 2.631104 3.071554 2.432661 0.000000 + 20 H 3.767338 2.454230 2.603981 1.767667 0.000000 + Stoichiometry C9H9BrO + Framework group C1[X(C9H9BrO)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.010998 -0.253824 -0.026206 + 2 6 0 1.165755 0.191885 0.010067 + 3 6 0 0.780577 1.527393 0.064852 + 4 6 0 -0.574558 1.828808 0.083243 + 5 6 0 -1.552916 0.838248 0.053370 + 6 6 0 -1.137064 -0.498279 0.013384 + 7 6 0 0.222598 -0.818601 -0.015674 + 8 8 0 -1.995531 -1.567990 -0.034957 + 9 6 0 -3.359436 -1.263836 0.314438 + 10 6 0 -3.855655 -0.016587 -0.421344 + 11 6 0 -3.024383 1.190352 0.045709 + 12 1 0 1.526910 2.314348 0.086666 + 13 1 0 -0.885724 2.871880 0.112450 + 14 1 0 0.507549 -1.863978 -0.053963 + 15 1 0 -3.924690 -2.156683 0.033023 + 16 1 0 -3.435935 -1.121299 1.404444 + 17 1 0 -3.731398 -0.171277 -1.501091 + 18 1 0 -4.921919 0.140424 -0.218845 + 19 1 0 -3.346346 1.485185 1.056704 + 20 1 0 -3.198649 2.052865 -0.610801 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.4352924 0.3702970 0.3253210 + Standard basis: MIDIx (5D, 7F) + There are 143 symmetry adapted cartesian basis functions of A symmetry. + There are 140 symmetry adapted basis functions of A symmetry. + 140 basis functions, 246 primitive gaussians, 143 cartesian basis functions + 53 alpha electrons 53 beta electrons + nuclear repulsion energy 824.0782022248 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 824.0659970579 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 140 RedAO= T EigKep= 1.09D-03 NBF= 140 + NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2983.04828243 A.U. after 15 cycles + NFock= 15 Conv=0.99D-08 -V/T= 2.0022 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14063 -62.57453 -56.16351 -56.15925 -56.15912 + Alpha occ. eigenvalues -- -19.18344 -10.30304 -10.29319 -10.28953 -10.24886 + Alpha occ. eigenvalues -- -10.24815 -10.24469 -10.24390 -10.23874 -10.23846 + Alpha occ. eigenvalues -- -8.88296 -6.66778 -6.65352 -6.65335 -2.77086 + Alpha occ. eigenvalues -- -2.76588 -2.76573 -2.75397 -2.75392 -1.16837 + Alpha occ. eigenvalues -- -0.98556 -0.92852 -0.89996 -0.86049 -0.83442 + Alpha occ. eigenvalues -- -0.77268 -0.73426 -0.71423 -0.65731 -0.60876 + Alpha occ. eigenvalues -- -0.59515 -0.58705 -0.54050 -0.53157 -0.52805 + Alpha occ. eigenvalues -- -0.52155 -0.49563 -0.48525 -0.47329 -0.45506 + Alpha occ. eigenvalues -- -0.44626 -0.42242 -0.41171 -0.39290 -0.37307 + Alpha occ. eigenvalues -- -0.35677 -0.31379 -0.29212 + Alpha virt. eigenvalues -- 0.06261 0.07855 0.09547 0.16684 0.19716 + Alpha virt. eigenvalues -- 0.20591 0.21574 0.22173 0.23667 0.24445 + Alpha virt. eigenvalues -- 0.25164 0.25466 0.26985 0.28644 0.30988 + Alpha virt. eigenvalues -- 0.32329 0.34544 0.37372 0.40393 0.42077 + Alpha virt. eigenvalues -- 0.43618 0.46816 0.54714 0.56558 0.58983 + Alpha virt. eigenvalues -- 0.60241 0.61642 0.64945 0.65114 0.65730 + Alpha virt. eigenvalues -- 0.67514 0.68788 0.68961 0.69386 0.72548 + Alpha virt. eigenvalues -- 0.74158 0.75846 0.76847 0.80238 0.82724 + Alpha virt. eigenvalues -- 0.85152 0.85608 0.86117 0.88443 0.89577 + Alpha virt. eigenvalues -- 0.93469 0.95041 0.95745 0.96886 0.97269 + Alpha virt. eigenvalues -- 0.98431 0.99069 0.99994 1.01447 1.02237 + Alpha virt. eigenvalues -- 1.03130 1.03807 1.04659 1.05564 1.06717 + Alpha virt. eigenvalues -- 1.08193 1.09172 1.10535 1.11084 1.12459 + Alpha virt. eigenvalues -- 1.17585 1.21423 1.24985 1.33289 1.34742 + Alpha virt. eigenvalues -- 1.41626 1.43361 1.53375 1.56419 1.58813 + Alpha virt. eigenvalues -- 1.64284 1.67397 1.71296 1.80167 1.91444 + Alpha virt. eigenvalues -- 1.93910 1.97221 1.99558 2.05735 2.24979 + Alpha virt. eigenvalues -- 2.48493 2.67432 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.934542 0.207745 -0.036328 0.001787 0.000370 0.001652 + 2 C 0.207745 5.076794 0.468755 -0.033359 -0.045789 -0.019068 + 3 C -0.036328 0.468755 4.949180 0.511721 -0.035022 -0.022461 + 4 C 0.001787 -0.033359 0.511721 4.916030 0.454034 -0.020480 + 5 C 0.000370 -0.045789 -0.035022 0.454034 5.235987 0.455538 + 6 C 0.001652 -0.019068 -0.022461 -0.020480 0.455538 4.584126 + 7 C -0.036495 0.453024 -0.052998 -0.021044 -0.034486 0.503544 + 8 O -0.000013 0.002895 -0.000002 0.001860 -0.035453 0.256061 + 9 C 0.000001 -0.000237 0.000032 -0.000018 -0.003935 -0.047153 + 10 C -0.000000 -0.000032 -0.000022 0.001749 -0.060172 -0.022667 + 11 C 0.000001 0.000737 0.000116 -0.019615 0.261794 -0.013851 + 12 H 0.000609 -0.021518 0.394783 -0.017224 0.002756 0.000016 + 13 H -0.000063 0.003028 -0.019732 0.395435 -0.023595 0.002028 + 14 H -0.000404 -0.017478 0.002585 -0.000384 0.004366 -0.018596 + 15 H -0.000000 0.000001 0.000000 0.000011 -0.000444 0.004296 + 16 H -0.000000 0.000006 -0.000009 -0.000174 0.003375 -0.002541 + 17 H 0.000000 -0.000003 0.000007 -0.000229 -0.001493 0.001692 + 18 H 0.000000 0.000000 -0.000000 0.000029 0.005294 0.000374 + 19 H -0.000000 -0.000001 0.000042 -0.004708 -0.030213 -0.001389 + 20 H -0.000000 0.000008 0.000188 -0.004924 -0.030312 0.001809 + 7 8 9 10 11 12 + 1 Br -0.036495 -0.000013 0.000001 -0.000000 0.000001 0.000609 + 2 C 0.453024 0.002895 -0.000237 -0.000032 0.000737 -0.021518 + 3 C -0.052998 -0.000002 0.000032 -0.000022 0.000116 0.394783 + 4 C -0.021044 0.001860 -0.000018 0.001749 -0.019615 -0.017224 + 5 C -0.034486 -0.035453 -0.003935 -0.060172 0.261794 0.002756 + 6 C 0.503544 0.256061 -0.047153 -0.022667 -0.013851 0.000016 + 7 C 5.003384 -0.051663 0.003642 0.000209 -0.000848 0.002591 + 8 O -0.051663 8.393084 0.180255 -0.030707 -0.011946 0.000001 + 9 C 0.003642 0.180255 4.951874 0.293014 -0.087580 -0.000000 + 10 C 0.000209 -0.030707 0.293014 5.316431 0.312684 0.000001 + 11 C -0.000848 -0.011946 -0.087580 0.312684 5.197859 -0.000027 + 12 H 0.002591 0.000001 -0.000000 0.000001 -0.000027 0.436488 + 13 H 0.000070 -0.000018 0.000001 0.000091 -0.004186 -0.004178 + 14 H 0.383902 0.001723 -0.000034 0.000025 -0.000007 -0.000055 + 15 H 0.000079 -0.022841 0.390588 -0.032254 0.005691 0.000000 + 16 H 0.000052 -0.023917 0.386001 -0.050731 -0.007996 -0.000000 + 17 H -0.000220 0.000900 -0.032725 0.382279 -0.034238 0.000000 + 18 H 0.000010 0.002127 -0.028188 0.384800 -0.038267 -0.000000 + 19 H -0.000034 0.000031 -0.003096 -0.032512 0.390411 0.000001 + 20 H -0.000067 0.000082 0.005726 -0.032305 0.392485 -0.000005 + 13 14 15 16 17 18 + 1 Br -0.000063 -0.000404 -0.000000 -0.000000 0.000000 0.000000 + 2 C 0.003028 -0.017478 0.000001 0.000006 -0.000003 0.000000 + 3 C -0.019732 0.002585 0.000000 -0.000009 0.000007 -0.000000 + 4 C 0.395435 -0.000384 0.000011 -0.000174 -0.000229 0.000029 + 5 C -0.023595 0.004366 -0.000444 0.003375 -0.001493 0.005294 + 6 C 0.002028 -0.018596 0.004296 -0.002541 0.001692 0.000374 + 7 C 0.000070 0.383902 0.000079 0.000052 -0.000220 0.000010 + 8 O -0.000018 0.001723 -0.022841 -0.023917 0.000900 0.002127 + 9 C 0.000001 -0.000034 0.390588 0.386001 -0.032725 -0.028188 + 10 C 0.000091 0.000025 -0.032254 -0.050731 0.382279 0.384800 + 11 C -0.004186 -0.000007 0.005691 -0.007996 -0.034238 -0.038267 + 12 H -0.004178 -0.000055 0.000000 -0.000000 0.000000 -0.000000 + 13 H 0.455571 0.000007 -0.000000 0.000001 0.000002 -0.000006 + 14 H 0.000007 0.429489 -0.000032 0.000014 0.000005 -0.000001 + 15 H -0.000000 -0.000032 0.488308 -0.031038 -0.003976 -0.000708 + 16 H 0.000001 0.000014 -0.031038 0.530517 0.004809 -0.000069 + 17 H 0.000002 0.000005 -0.003976 0.004809 0.492859 -0.022692 + 18 H -0.000006 -0.000001 -0.000708 -0.000069 -0.022692 0.500663 + 19 H 0.000671 0.000002 -0.000139 0.003354 0.003817 -0.003986 + 20 H 0.002679 0.000002 -0.000135 0.000057 -0.003664 -0.000219 + 19 20 + 1 Br -0.000000 -0.000000 + 2 C -0.000001 0.000008 + 3 C 0.000042 0.000188 + 4 C -0.004708 -0.004924 + 5 C -0.030213 -0.030312 + 6 C -0.001389 0.001809 + 7 C -0.000034 -0.000067 + 8 O 0.000031 0.000082 + 9 C -0.003096 0.005726 + 10 C -0.032512 -0.032305 + 11 C 0.390411 0.392485 + 12 H 0.000001 -0.000005 + 13 H 0.000671 0.002679 + 14 H 0.000002 0.000002 + 15 H -0.000139 -0.000135 + 16 H 0.003354 0.000057 + 17 H 0.003817 -0.003664 + 18 H -0.003986 -0.000219 + 19 H 0.495410 -0.025967 + 20 H -0.025967 0.488134 + Mulliken charges: + 1 + 1 Br -0.073405 + 2 C -0.075508 + 3 C -0.160835 + 4 C -0.160497 + 5 C -0.122601 + 6 C 0.357068 + 7 C -0.152650 + 8 O -0.662459 + 9 C -0.008169 + 10 C -0.429882 + 11 C -0.343218 + 12 H 0.205761 + 13 H 0.192192 + 14 H 0.214873 + 15 H 0.202594 + 16 H 0.188290 + 17 H 0.212872 + 18 H 0.200841 + 19 H 0.208307 + 20 H 0.206427 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.073405 + 2 C -0.075508 + 3 C 0.044926 + 4 C 0.031696 + 5 C -0.122601 + 6 C 0.357068 + 7 C 0.062222 + 8 O -0.662459 + 9 C 0.382715 + 10 C -0.016170 + 11 C 0.071516 + Electronic spatial extent (au): = 3049.4893 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.3308 Y= 0.9809 Z= 0.3121 Tot= 3.4862 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -66.2190 YY= -73.1258 ZZ= -78.9488 + XY= -0.1117 XZ= -1.1447 YZ= -0.2296 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 6.5455 YY= -0.3613 ZZ= -6.1843 + XY= -0.1117 XZ= -1.1447 YZ= -0.2296 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 44.0471 YYY= -5.4525 ZZZ= -1.0201 XYY= 28.0865 + XXY= -11.4047 XXZ= 3.6940 XZZ= 25.4353 YZZ= -7.3820 + YYZ= -0.1432 XYZ= 1.3334 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2585.2094 YYYY= -560.1615 ZZZZ= -110.5869 XXXY= 14.5727 + XXXZ= -20.2714 YYYX= -11.2802 YYYZ= 0.6248 ZZZX= -4.0330 + ZZZY= -0.0819 XXYY= -544.6051 XXZZ= -489.3245 YYZZ= -124.2367 + XXYZ= -2.0920 YYXZ= -0.1484 ZZXY= -3.5805 + N-N= 8.240659970579D+02 E-N=-8.750151089251D+03 KE= 2.976568289216D+03 + There are a total of 455774 grid points. + ElSum from density= 106.0000090356 + ElSum from atomic densities= 106.0000961304 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.525866 17.525866 0.024121 -0.007574 -0.000853 + 2 C 2.996455 2.996455 0.055218 -0.011413 -0.001072 + 3 C 3.030683 3.030683 0.011915 0.035278 0.000999 + 4 C 3.020372 3.020372 -0.010960 0.046503 0.001575 + 5 C 3.013121 3.013121 -0.052292 0.003564 -0.000518 + 6 C 2.962619 2.962619 -0.058465 -0.070556 -0.002537 + 7 C 3.031598 3.031598 -0.020253 -0.030094 -0.004816 + 8 O 4.075327 4.075327 -0.045029 0.101492 0.031518 + 9 C 2.978514 2.978514 0.023788 -0.007470 -0.021592 + 10 C 3.021572 3.021572 0.007753 -0.002180 0.027809 + 11 C 3.020254 3.020254 -0.001623 -0.017157 -0.011644 + 12 H 0.477813 0.477813 0.099442 0.130953 0.003716 + 13 H 0.477748 0.477748 -0.039557 0.153946 0.004247 + 14 H 0.474917 0.474917 0.031341 -0.164370 -0.005989 + 15 H 0.477395 0.477395 -0.082959 -0.121417 -0.036263 + 16 H 0.482958 0.482958 -0.023970 0.010670 0.137645 + 17 H 0.483727 0.483727 0.011544 -0.021505 -0.146378 + 18 H 0.482399 0.482399 -0.143448 0.020171 0.028013 + 19 H 0.484454 0.484454 -0.049857 0.044260 0.130781 + 20 H 0.482214 0.482214 -0.029583 0.117084 -0.087124 + Tot 53.000005 53.000005 -0.292873 0.210186 0.047516 + + Dip from Atomic Chgs -1.017559 0.175724 0.075258 + Total Dipole -1.310431 0.385910 0.122774 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.051733 0.000000 0.024121 -0.007574 -0.000853 -0.036808 + 2 C 0.007089 0.000000 0.055218 -0.011413 -0.001072 -0.013842 + 3 C -0.061366 0.000000 0.011915 0.035278 0.000999 -0.114803 + 4 C -0.040745 0.000000 -0.010960 0.046503 0.001575 -0.093455 + 5 C -0.026242 0.000000 -0.052292 0.003564 -0.000518 -0.036484 + 6 C 0.074762 0.000000 -0.058465 -0.070556 -0.002537 0.093433 + 7 C -0.063195 0.000000 -0.020253 -0.030094 -0.004816 -0.111099 + 8 O -0.150654 0.000000 -0.045029 0.101492 0.031518 -0.231436 + 9 C 0.042973 0.000000 0.023788 -0.007470 -0.021592 -0.037701 + 10 C -0.043144 0.000000 0.007753 -0.002180 0.027809 -0.148306 + 11 C -0.040507 0.000000 -0.001623 -0.017157 -0.011644 -0.141602 + 12 H 0.044375 0.000000 0.099442 0.130953 0.003716 0.100937 + 13 H 0.044505 0.000000 -0.039557 0.153946 0.004247 0.100785 + 14 H 0.050167 0.000000 0.031341 -0.164370 -0.005989 0.110460 + 15 H 0.045211 0.000000 -0.082959 -0.121417 -0.036263 0.108350 + 16 H 0.034084 0.000000 -0.023970 0.010670 0.137645 0.096156 + 17 H 0.032546 0.000000 0.011544 -0.021505 -0.146378 0.089599 + 18 H 0.035201 0.000000 -0.143448 0.020171 0.028013 0.089315 + 19 H 0.031092 0.000000 -0.049857 0.044260 0.130781 0.086035 + 20 H 0.035573 0.000000 -0.029583 0.117084 -0.087124 0.090456 + Tot -0.000009 0.000000 -0.292873 0.210186 0.047516 -0.000009 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.051733 -0.036808 + 2 C 0.007089 -0.013842 + 3 C -0.016991 -0.013865 + 4 C 0.003760 0.007330 + 5 C -0.026242 -0.036484 + 6 C 0.074762 0.093433 + 7 C -0.013028 -0.000639 + 8 O -0.150654 -0.231436 + 9 C 0.122267 0.166804 + 10 C 0.024604 0.030608 + 11 C 0.026158 0.034889 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.127661517429E-02 + EQQ+QD+DD= 0.127661517429E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-803299.EIn" + output file "/home/rpaton/opt/midi/Gau-803299.EOu" + message file "/home/rpaton/opt/midi/Gau-803299.EMs" + fchk file "/home/rpaton/opt/midi/Gau-803299.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-803299.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-803299.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 80 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 80 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 80 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 143 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 143 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 143 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 240 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 9870 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 9870 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 9870 length 9870 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 9870 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 19600 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 29610 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 140 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 19600 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 9870 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 9870 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 9870 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 9870 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-803299 + + Job title: arbr43_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.24870 + 2 Br 1 s Cor( 1s) 2.00000 -451.44014 + 3 Br 1 s Cor( 2s) 1.99999 -79.90854 + 4 Br 1 s Val( 4s) 1.86984 -0.76190 + 5 Br 1 s Ryd( 5s) 0.00292 0.85435 + 6 Br 1 px Cor( 3p) 2.00000 -7.16348 + 7 Br 1 px Cor( 2p) 1.99999 -55.66626 + 8 Br 1 px Val( 4p) 1.16498 -0.23195 + 9 Br 1 px Ryd( 5p) 0.00343 0.74257 + 10 Br 1 py Cor( 3p) 2.00000 -7.15035 + 11 Br 1 py Cor( 2p) 1.99999 -55.66301 + 12 Br 1 py Val( 4p) 1.93409 -0.34773 + 13 Br 1 py Ryd( 5p) 0.00144 0.77045 + 14 Br 1 pz Cor( 3p) 2.00000 -7.14971 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66280 + 16 Br 1 pz Val( 4p) 1.94501 -0.35006 + 17 Br 1 pz Ryd( 5p) 0.00076 0.73668 + 18 Br 1 dxy Cor( 3d) 1.99964 -2.76531 + 19 Br 1 dxy Ryd( 4d) 0.00156 0.94187 + 20 Br 1 dxz Cor( 3d) 1.99988 -2.76484 + 21 Br 1 dxz Ryd( 4d) 0.00206 0.72463 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.75455 + 23 Br 1 dyz Ryd( 4d) 0.00017 0.65882 + 24 Br 1 dx2y2 Cor( 3d) 1.99947 -2.76546 + 25 Br 1 dx2y2 Ryd( 4d) 0.00408 0.98979 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.75789 + 27 Br 1 dz2 Ryd( 4d) 0.00158 0.77030 + + 28 C 2 s Cor( 1s) 1.99988 -10.28770 + 29 C 2 s Val( 2s) 0.93212 -0.12939 + 30 C 2 s Ryd( 3s) 0.00048 0.72064 + 31 C 2 px Val( 2p) 1.00286 -0.11410 + 32 C 2 px Ryd( 3p) 0.00670 1.35011 + 33 C 2 py Val( 2p) 1.10913 -0.05650 + 34 C 2 py Ryd( 3p) 0.00757 1.12052 + 35 C 2 pz Val( 2p) 1.06321 -0.14837 + 36 C 2 pz Ryd( 3p) 0.00075 0.95527 + + 37 C 3 s Cor( 1s) 1.99986 -10.23537 + 38 C 3 s Val( 2s) 0.94198 -0.06975 + 39 C 3 s Ryd( 3s) 0.00088 0.73976 + 40 C 3 px Val( 2p) 1.14364 -0.04014 + 41 C 3 px Ryd( 3p) 0.00644 1.18115 + 42 C 3 py Val( 2p) 1.14363 -0.05009 + 43 C 3 py Ryd( 3p) 0.00523 1.20724 + 44 C 3 pz Val( 2p) 1.03923 -0.11833 + 45 C 3 pz Ryd( 3p) 0.00060 0.94078 + + 46 C 4 s Cor( 1s) 1.99985 -10.24070 + 47 C 4 s Val( 2s) 0.93567 -0.06448 + 48 C 4 s Ryd( 3s) 0.00077 0.74750 + 49 C 4 px Val( 2p) 1.08075 -0.01409 + 50 C 4 px Ryd( 3p) 0.00494 1.08147 + 51 C 4 py Val( 2p) 1.19573 -0.06514 + 52 C 4 py Ryd( 3p) 0.00542 1.35918 + 53 C 4 pz Val( 2p) 0.99455 -0.11460 + 54 C 4 pz Ryd( 3p) 0.00024 0.94457 + + 55 C 5 s Cor( 1s) 1.99990 -10.24597 + 56 C 5 s Val( 2s) 0.85513 -0.03913 + 57 C 5 s Ryd( 3s) 0.00099 0.73200 + 58 C 5 px Val( 2p) 1.08793 -0.03942 + 59 C 5 px Ryd( 3p) 0.00388 1.54467 + 60 C 5 py Val( 2p) 1.10173 -0.03504 + 61 C 5 py Ryd( 3p) 0.00433 1.30913 + 62 C 5 pz Val( 2p) 1.05870 -0.12011 + 63 C 5 pz Ryd( 3p) 0.00136 1.02302 + + 64 C 6 s Cor( 1s) 1.99986 -10.29961 + 65 C 6 s Val( 2s) 0.81639 -0.04549 + 66 C 6 s Ryd( 3s) 0.00107 0.78463 + 67 C 6 px Val( 2p) 0.95995 -0.01721 + 68 C 6 px Ryd( 3p) 0.00450 1.35189 + 69 C 6 py Val( 2p) 0.90494 0.01490 + 70 C 6 py Ryd( 3p) 0.00950 1.29362 + 71 C 6 pz Val( 2p) 0.98849 -0.12566 + 72 C 6 pz Ryd( 3p) 0.00094 0.97490 + + 73 C 7 s Cor( 1s) 1.99985 -10.23546 + 74 C 7 s Val( 2s) 0.94389 -0.07113 + 75 C 7 s Ryd( 3s) 0.00120 0.72027 + 76 C 7 px Val( 2p) 1.07366 -0.02729 + 77 C 7 px Ryd( 3p) 0.00619 1.02887 + 78 C 7 py Val( 2p) 1.21902 -0.07524 + 79 C 7 py Ryd( 3p) 0.00521 1.37602 + 80 C 7 pz Val( 2p) 1.04768 -0.12182 + 81 C 7 pz Ryd( 3p) 0.00065 0.94453 + + 82 O 8 s Cor( 1s) 1.99985 -19.18066 + 83 O 8 s Val( 2s) 1.59935 -0.75946 + 84 O 8 s Ryd( 3s) 0.00079 1.87306 + 85 O 8 px Val( 2p) 1.39442 -0.30376 + 86 O 8 px Ryd( 3p) 0.00061 2.14406 + 87 O 8 py Val( 2p) 1.66043 -0.35751 + 88 O 8 py Ryd( 3p) 0.00143 1.87751 + 89 O 8 pz Val( 2p) 1.81345 -0.36122 + 90 O 8 pz Ryd( 3p) 0.00093 1.72824 + 91 O 8 dxy Ryd( 3d) 0.00390 2.23932 + 92 O 8 dxz Ryd( 3d) 0.00083 1.98978 + 93 O 8 dyz Ryd( 3d) 0.00216 1.90656 + 94 O 8 dx2y2 Ryd( 3d) 0.00228 2.21040 + 95 O 8 dz2 Ryd( 3d) 0.00231 2.07120 + + 96 C 9 s Cor( 1s) 1.99977 -10.28998 + 97 C 9 s Val( 2s) 1.04069 -0.20648 + 98 C 9 s Ryd( 3s) 0.00155 1.10129 + 99 C 9 px Val( 2p) 0.77895 -0.04806 + 100 C 9 px Ryd( 3p) 0.00314 0.98060 + 101 C 9 py Val( 2p) 1.14352 -0.10427 + 102 C 9 py Ryd( 3p) 0.00366 1.04667 + 103 C 9 pz Val( 2p) 1.17956 -0.11476 + 104 C 9 pz Ryd( 3p) 0.00139 1.01252 + + 105 C 10 s Cor( 1s) 1.99977 -10.24154 + 106 C 10 s Val( 2s) 1.04376 -0.18731 + 107 C 10 s Ryd( 3s) 0.00071 1.19592 + 108 C 10 px Val( 2p) 1.20901 -0.11673 + 109 C 10 px Ryd( 3p) 0.00201 1.08450 + 110 C 10 py Val( 2p) 1.05500 -0.08464 + 111 C 10 py Ryd( 3p) 0.00140 0.96058 + 112 C 10 pz Val( 2p) 1.22213 -0.11836 + 113 C 10 pz Ryd( 3p) 0.00118 1.03915 + + 114 C 11 s Cor( 1s) 1.99975 -10.24477 + 115 C 11 s Val( 2s) 1.02571 -0.16409 + 116 C 11 s Ryd( 3s) 0.00092 1.22829 + 117 C 11 px Val( 2p) 1.05254 -0.07174 + 118 C 11 px Ryd( 3p) 0.00202 0.95842 + 119 C 11 py Val( 2p) 1.16655 -0.10413 + 120 C 11 py Ryd( 3p) 0.00287 1.04972 + 121 C 11 pz Val( 2p) 1.25294 -0.12167 + 122 C 11 pz Ryd( 3p) 0.00150 1.10537 + + 123 H 12 s Val( 1s) 0.73474 0.15099 + 124 H 12 s Ryd( 2s) 0.00115 0.62242 + + 125 H 13 s Val( 1s) 0.74723 0.13502 + 126 H 13 s Ryd( 2s) 0.00083 0.63174 + + 127 H 14 s Val( 1s) 0.72417 0.15424 + 128 H 14 s Ryd( 2s) 0.00189 0.63455 + + 129 H 15 s Val( 1s) 0.75067 0.11932 + 130 H 15 s Ryd( 2s) 0.00099 0.59101 + + 131 H 16 s Val( 1s) 0.77125 0.09672 + 132 H 16 s Ryd( 2s) 0.00201 0.62196 + + 133 H 17 s Val( 1s) 0.73379 0.12443 + 134 H 17 s Ryd( 2s) 0.00234 0.63243 + + 135 H 18 s Val( 1s) 0.73592 0.11822 + 136 H 18 s Ryd( 2s) 0.00129 0.61576 + + 137 H 19 s Val( 1s) 0.73474 0.11737 + 138 H 19 s Ryd( 2s) 0.00143 0.63052 + + 139 H 20 s Val( 1s) 0.72986 0.12427 + 140 H 20 s Ryd( 2s) 0.00125 0.62908 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06934 27.99875 6.91391 0.01799 34.93066 + C 2 -0.12272 1.99988 4.10732 0.01551 6.12272 + C 3 -0.28149 1.99986 4.26847 0.01315 6.28149 + C 4 -0.21792 1.99985 4.20670 0.01137 6.21792 + C 5 -0.11395 1.99990 4.10349 0.01056 6.11395 + C 6 0.31436 1.99986 3.66977 0.01601 5.68564 + C 7 -0.29735 1.99985 4.28425 0.01324 6.29735 + O 8 -0.48274 1.99985 6.46765 0.01523 8.48274 + C 9 -0.15224 1.99977 4.14272 0.00975 6.15224 + C 10 -0.53497 1.99977 4.52990 0.00529 6.53497 + C 11 -0.50480 1.99975 4.49774 0.00731 6.50480 + H 12 0.26411 0.00000 0.73474 0.00115 0.73589 + H 13 0.25194 0.00000 0.74723 0.00083 0.74806 + H 14 0.27395 0.00000 0.72417 0.00189 0.72605 + H 15 0.24834 0.00000 0.75067 0.00099 0.75166 + H 16 0.22674 0.00000 0.77125 0.00201 0.77326 + H 17 0.26387 0.00000 0.73379 0.00234 0.73613 + H 18 0.26278 0.00000 0.73592 0.00129 0.73722 + H 19 0.26383 0.00000 0.73474 0.00143 0.73617 + H 20 0.26889 0.00000 0.72986 0.00125 0.73111 + ==================================================================== + * Total * 0.00000 47.99710 57.85430 0.14860 106.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99710 ( 99.9940% of 48) + Valence 57.85430 ( 99.7488% of 58) + Natural Minimal Basis 105.85140 ( 99.8598% of 106) + Natural Rydberg Basis 0.14860 ( 0.1402% of 106) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.18)3p( 0.02) + C 3 [core]2s( 0.94)2p( 3.33)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.27)3p( 0.01) + C 5 [core]2s( 0.86)2p( 3.25)3p( 0.01) + C 6 [core]2s( 0.82)2p( 2.85)3p( 0.01) + C 7 [core]2s( 0.94)2p( 3.34)3p( 0.01) + O 8 [core]2s( 1.60)2p( 4.87)3d( 0.01) + C 9 [core]2s( 1.04)2p( 3.10)3p( 0.01) + C 10 [core]2s( 1.04)2p( 3.49) + C 11 [core]2s( 1.03)2p( 3.47)3p( 0.01) + H 12 1s( 0.73) + H 13 1s( 0.75) + H 14 1s( 0.72) + H 15 1s( 0.75) + H 16 1s( 0.77) + H 17 1s( 0.73) + H 18 1s( 0.74) + H 19 1s( 0.73) + H 20 1s( 0.73) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0322 0.0340 0.0120 0.0115 0.0115 0.0376 0.0013 0.0006 + 2. C 1.0322 0.0000 1.3831 0.0143 0.0956 0.0145 1.4304 0.0068 0.0007 + 3. C 0.0340 1.3831 0.0000 1.4382 0.0139 0.0922 0.0181 0.0241 0.0003 + 4. C 0.0120 0.0143 1.4382 0.0000 1.3958 0.0163 0.1054 0.0083 0.0002 + 5. C 0.0115 0.0956 0.0139 1.3958 0.0000 1.3454 0.0162 0.0589 0.0032 + 6. C 0.0115 0.0145 0.0922 0.0163 1.3454 0.0000 1.3505 1.0258 0.0058 + 7. C 0.0376 1.4304 0.0181 0.1054 0.0162 1.3505 0.0000 0.0473 0.0070 + 8. O 0.0013 0.0068 0.0241 0.0083 0.0589 1.0258 0.0473 0.0000 0.8988 + 9. C 0.0006 0.0007 0.0003 0.0002 0.0032 0.0058 0.0070 0.8988 0.0000 + 10. C 0.0001 0.0003 0.0009 0.0048 0.0067 0.0036 0.0011 0.0191 1.0063 + 11. C 0.0004 0.0009 0.0059 0.0129 1.0003 0.0097 0.0055 0.0063 0.0067 + 12. H 0.0047 0.0043 0.9029 0.0050 0.0058 0.0002 0.0057 0.0002 0.0000 + 13. H 0.0012 0.0060 0.0045 0.9086 0.0042 0.0063 0.0001 0.0012 0.0000 + 14. H 0.0052 0.0056 0.0059 0.0003 0.0058 0.0043 0.8944 0.0048 0.0002 + 15. H 0.0001 0.0002 0.0000 0.0002 0.0001 0.0049 0.0001 0.0064 0.9162 + 16. H 0.0000 0.0001 0.0011 0.0001 0.0021 0.0012 0.0014 0.0176 0.9144 + 17. H 0.0000 0.0001 0.0001 0.0001 0.0004 0.0006 0.0002 0.0029 0.0029 + 18. H 0.0000 0.0001 0.0002 0.0002 0.0061 0.0004 0.0004 0.0106 0.0035 + 19. H 0.0005 0.0035 0.0001 0.0068 0.0019 0.0078 0.0001 0.0010 0.0007 + 20. H 0.0002 0.0016 0.0001 0.0032 0.0022 0.0071 0.0001 0.0005 0.0070 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0004 0.0047 0.0012 0.0052 0.0001 0.0000 0.0000 0.0000 + 2. C 0.0003 0.0009 0.0043 0.0060 0.0056 0.0002 0.0001 0.0001 0.0001 + 3. C 0.0009 0.0059 0.9029 0.0045 0.0059 0.0000 0.0011 0.0001 0.0002 + 4. C 0.0048 0.0129 0.0050 0.9086 0.0003 0.0002 0.0001 0.0001 0.0002 + 5. C 0.0067 1.0003 0.0058 0.0042 0.0058 0.0001 0.0021 0.0004 0.0061 + 6. C 0.0036 0.0097 0.0002 0.0063 0.0043 0.0049 0.0012 0.0006 0.0004 + 7. C 0.0011 0.0055 0.0057 0.0001 0.8944 0.0001 0.0014 0.0002 0.0004 + 8. O 0.0191 0.0063 0.0002 0.0012 0.0048 0.0064 0.0176 0.0029 0.0106 + 9. C 1.0063 0.0067 0.0000 0.0000 0.0002 0.9162 0.9144 0.0029 0.0035 + 10. C 0.0000 1.0024 0.0001 0.0001 0.0001 0.0019 0.0022 0.9044 0.9054 + 11. C 1.0024 0.0000 0.0002 0.0026 0.0004 0.0070 0.0015 0.0027 0.0022 + 12. H 0.0001 0.0002 0.0000 0.0023 0.0003 0.0000 0.0000 0.0000 0.0000 + 13. H 0.0001 0.0026 0.0023 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 + 14. H 0.0001 0.0004 0.0003 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 + 15. H 0.0019 0.0070 0.0000 0.0000 0.0001 0.0000 0.0005 0.0009 0.0008 + 16. H 0.0022 0.0015 0.0000 0.0000 0.0000 0.0005 0.0000 0.0089 0.0003 + 17. H 0.9044 0.0027 0.0000 0.0000 0.0000 0.0009 0.0089 0.0000 0.0008 + 18. H 0.9054 0.0022 0.0000 0.0001 0.0000 0.0008 0.0003 0.0008 0.0000 + 19. H 0.0027 0.8976 0.0000 0.0000 0.0000 0.0000 0.0001 0.0075 0.0014 + 20. H 0.0021 0.9017 0.0000 0.0003 0.0002 0.0004 0.0001 0.0013 0.0004 + + Atom 19 20 + ---- ------ ------ + 1. Br 0.0005 0.0002 + 2. C 0.0035 0.0016 + 3. C 0.0001 0.0001 + 4. C 0.0068 0.0032 + 5. C 0.0019 0.0022 + 6. C 0.0078 0.0071 + 7. C 0.0001 0.0001 + 8. O 0.0010 0.0005 + 9. C 0.0007 0.0070 + 10. C 0.0027 0.0021 + 11. C 0.8976 0.9017 + 12. H 0.0000 0.0000 + 13. H 0.0000 0.0003 + 14. H 0.0000 0.0002 + 15. H 0.0000 0.0004 + 16. H 0.0001 0.0001 + 17. H 0.0075 0.0013 + 18. H 0.0014 0.0004 + 19. H 0.0000 0.0007 + 20. H 0.0007 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1530 + 2. C 4.0004 + 3. C 3.9256 + 4. C 3.9325 + 5. C 3.9762 + 6. C 3.9080 + 7. C 3.9217 + 8. O 2.1417 + 9. C 3.7745 + 10. C 3.8644 + 11. C 3.8669 + 12. H 0.9319 + 13. H 0.9378 + 14. H 0.9277 + 15. H 0.9398 + 16. H 0.9517 + 17. H 0.9338 + 18. H 0.9328 + 19. H 0.9325 + 20. H 0.9295 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0160 0.1843 0.1096 0.1075 0.1073 0.1938 0.0358 0.0245 + 2. C 1.0160 0.0000 1.1760 0.1194 0.3093 0.1203 1.1960 0.0826 0.0264 + 3. C 0.1843 1.1760 0.0000 1.1992 0.1179 0.3036 0.1347 0.1553 0.0161 + 4. C 0.1096 0.1194 1.1992 0.0000 1.1814 0.1276 0.3247 0.0910 0.0143 + 5. C 0.1075 0.3093 0.1179 1.1814 0.0000 1.1599 0.1271 0.2427 0.0568 + 6. C 0.1073 0.1203 0.3036 0.1276 1.1599 0.0000 1.1621 1.0128 0.0760 + 7. C 0.1938 1.1960 0.1347 0.3247 0.1271 1.1621 0.0000 0.2176 0.0836 + 8. O 0.0358 0.0826 0.1553 0.0910 0.2427 1.0128 0.2176 0.0000 0.9480 + 9. C 0.0245 0.0264 0.0161 0.0143 0.0568 0.0760 0.0836 0.9480 0.0000 + 10. C 0.0078 0.0177 0.0303 0.0692 0.0821 0.0602 0.0328 0.1381 1.0031 + 11. C 0.0196 0.0308 0.0768 0.1135 1.0001 0.0982 0.0744 0.0796 0.0822 + 12. H 0.0683 0.0654 0.9502 0.0709 0.0765 0.0148 0.0757 0.0144 0.0042 + 13. H 0.0342 0.0776 0.0672 0.9532 0.0648 0.0793 0.0111 0.0339 0.0068 + 14. H 0.0719 0.0745 0.0770 0.0164 0.0759 0.0659 0.9457 0.0692 0.0143 + 15. H 0.0093 0.0130 0.0034 0.0145 0.0103 0.0702 0.0085 0.0798 0.9572 + 16. H 0.0050 0.0117 0.0331 0.0074 0.0462 0.0346 0.0373 0.1325 0.9563 + 17. H 0.0048 0.0109 0.0094 0.0097 0.0200 0.0236 0.0142 0.0539 0.0534 + 18. H 0.0063 0.0103 0.0130 0.0129 0.0781 0.0204 0.0191 0.1027 0.0589 + 19. H 0.0221 0.0594 0.0098 0.0823 0.0437 0.0881 0.0118 0.0321 0.0256 + 20. H 0.0151 0.0406 0.0099 0.0569 0.0470 0.0845 0.0108 0.0216 0.0839 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0078 0.0196 0.0683 0.0342 0.0719 0.0093 0.0050 0.0048 0.0063 + 2. C 0.0177 0.0308 0.0654 0.0776 0.0745 0.0130 0.0117 0.0109 0.0103 + 3. C 0.0303 0.0768 0.9502 0.0672 0.0770 0.0034 0.0331 0.0094 0.0130 + 4. C 0.0692 0.1135 0.0709 0.9532 0.0164 0.0145 0.0074 0.0097 0.0129 + 5. C 0.0821 1.0001 0.0765 0.0648 0.0759 0.0103 0.0462 0.0200 0.0781 + 6. C 0.0602 0.0982 0.0148 0.0793 0.0659 0.0702 0.0346 0.0236 0.0204 + 7. C 0.0328 0.0744 0.0757 0.0111 0.9457 0.0085 0.0373 0.0142 0.0191 + 8. O 0.1381 0.0796 0.0144 0.0339 0.0692 0.0798 0.1325 0.0539 0.1027 + 9. C 1.0031 0.0822 0.0042 0.0068 0.0143 0.9572 0.9563 0.0534 0.0589 + 10. C 0.0000 1.0012 0.0118 0.0119 0.0088 0.0437 0.0473 0.9510 0.9515 + 11. C 1.0012 0.0000 0.0131 0.0509 0.0197 0.0834 0.0392 0.0518 0.0471 + 12. H 0.0118 0.0131 0.0000 0.0478 0.0182 0.0011 0.0008 0.0006 0.0066 + 13. H 0.0119 0.0509 0.0478 0.0000 0.0133 0.0022 0.0007 0.0025 0.0073 + 14. H 0.0088 0.0197 0.0182 0.0133 0.0000 0.0091 0.0015 0.0010 0.0025 + 15. H 0.0437 0.0834 0.0011 0.0022 0.0091 0.0000 0.0229 0.0304 0.0278 + 16. H 0.0473 0.0392 0.0008 0.0007 0.0015 0.0229 0.0000 0.0942 0.0163 + 17. H 0.9510 0.0518 0.0006 0.0025 0.0010 0.0304 0.0942 0.0000 0.0289 + 18. H 0.9515 0.0471 0.0066 0.0073 0.0025 0.0278 0.0163 0.0289 0.0000 + 19. H 0.0517 0.9474 0.0012 0.0070 0.0058 0.0033 0.0115 0.0866 0.0378 + 20. H 0.0462 0.9496 0.0047 0.0178 0.0135 0.0207 0.0097 0.0360 0.0206 + + Atom 19 20 + ---- ------ ------ + 1. Br 0.0221 0.0151 + 2. C 0.0594 0.0406 + 3. C 0.0098 0.0099 + 4. C 0.0823 0.0569 + 5. C 0.0437 0.0470 + 6. C 0.0881 0.0845 + 7. C 0.0118 0.0108 + 8. O 0.0321 0.0216 + 9. C 0.0256 0.0839 + 10. C 0.0517 0.0462 + 11. C 0.9474 0.9496 + 12. H 0.0012 0.0047 + 13. H 0.0070 0.0178 + 14. H 0.0058 0.0135 + 15. H 0.0033 0.0207 + 16. H 0.0115 0.0097 + 17. H 0.0866 0.0360 + 18. H 0.0378 0.0206 + 19. H 0.0000 0.0261 + 20. H 0.0261 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 102.64257 3.35743 24 22 0 7 3 3 + 2 2 1.87 102.64257 3.35743 24 22 0 7 3 3 + 3 2 1.84 102.51092 3.48908 24 21 0 8 3 3 + 4 2 1.72 103.16188 2.83812 24 22 0 7 2 3 + 5 2 1.69 103.81654 2.18346 24 23 0 6 1 3 + 6 2 1.68 103.81654 2.18346 24 23 0 6 1 3 + 7 2 1.67 103.81654 2.18346 24 23 0 6 1 3 + 8 2 1.64 104.40027 1.59973 24 24 0 5 0 3 + 9 2 1.63 104.40027 1.59973 24 24 0 5 0 3 + 10 2 1.64 104.40027 1.59973 24 24 0 5 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99710 ( 99.994% of 48) + Valence Lewis 56.40317 ( 97.247% of 58) + ================== ============================= + Total Lewis 104.40027 ( 98.491% of 106) + ----------------------------------------------------- + Valence non-Lewis 1.49975 ( 1.415% of 106) + Rydberg non-Lewis 0.09998 ( 0.094% of 106) + ================== ============================= + Total non-Lewis 1.59973 ( 1.509% of 106) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99964) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99988) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99947) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99988) 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 + 16. (1.99986) 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 + 17. (1.99985) 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 + 18. (1.99990) 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 + 19. (1.99986) 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 + 20. (1.99985) 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 + 21. (1.99985) CR ( 1) O 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 + 22. (1.99977) 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 + 23. (1.99977) 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 + 24. (1.99975) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99729) LP ( 1)Br 1 s( 87.27%)p 0.15( 12.73%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9341 -0.0097 + 0.0000 0.0000 0.3446 0.0131 0.0000 + 0.0000 -0.0912 -0.0031 0.0000 0.0000 + -0.0066 -0.0003 0.0000 0.0019 0.0000 + 0.0001 0.0000 0.0000 0.0000 -0.0034 + 0.0000 0.0010 + 26. (1.98228) LP ( 2)Br 1 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0076 -0.0002 + 0.0000 0.0000 0.2372 -0.0037 0.0000 + 0.0000 0.9705 -0.0157 0.0000 0.0000 + 0.0361 -0.0006 0.0000 -0.0125 0.0000 + -0.0004 0.0000 0.0004 0.0000 -0.0066 + 0.0000 0.0000 + 27. (1.94614) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0005 0.0000 + 0.0000 0.0000 -0.0100 0.0001 0.0000 + 0.0000 0.0396 -0.0006 0.0000 0.0000 + -0.9989 0.0141 0.0000 -0.0007 0.0000 + 0.0153 0.0000 -0.0039 0.0000 0.0000 + 0.0000 -0.0006 + 28. (1.96637) LP ( 1) O 8 s( 42.50%)p 1.35( 57.43%)d 0.00( 0.07%) + 0.0000 0.6519 -0.0033 0.2246 -0.0012 + -0.7158 -0.0004 -0.1070 0.0000 0.0118 + 0.0019 -0.0080 0.0195 0.0109 + 29. (1.84023) LP ( 2) O 8 s( 0.44%)p99.99( 99.45%)d 0.25( 0.11%) + 0.0000 0.0664 -0.0028 -0.1972 0.0010 + 0.1432 -0.0004 -0.9670 -0.0067 -0.0075 + 0.0031 -0.0297 -0.0026 -0.0118 + 30. (1.98718) BD ( 1)Br 1- C 2 + ( 49.79%) 0.7056*Br 1 s( 12.93%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3558 0.0514 + 0.0000 0.0000 -0.9023 -0.0535 0.0000 + 0.0000 0.2171 0.0130 0.0000 0.0000 + 0.0178 0.0010 0.0000 -0.0311 0.0000 + -0.0026 0.0000 0.0006 0.0000 0.0607 + 0.0000 -0.0387 + ( 50.21%) 0.7086* C 2 s( 22.37%)p 3.47( 77.63%) + 0.0000 0.4729 -0.0084 0.8547 -0.0464 + -0.2079 0.0117 -0.0156 0.0009 + 31. (1.98010) BD ( 1) C 2- C 3 + ( 51.10%) 0.7148* C 2 s( 38.82%)p 1.58( 61.18%) + 0.0000 0.6231 0.0037 -0.1579 0.0102 + 0.7648 0.0282 0.0315 0.0010 + ( 48.90%) 0.6993* C 3 s( 34.56%)p 1.89( 65.44%) + 0.0000 0.5877 0.0134 0.2578 0.0375 + -0.7652 -0.0116 -0.0298 -0.0008 + 32. (1.97762) BD ( 1) C 2- C 7 + ( 50.77%) 0.7126* C 2 s( 38.79%)p 1.58( 61.21%) + 0.0000 0.6228 0.0046 -0.4923 -0.0046 + -0.6069 -0.0305 -0.0206 -0.0011 + ( 49.23%) 0.7016* C 7 s( 35.81%)p 1.79( 64.19%) + 0.0000 0.5982 0.0143 0.5675 0.0375 + 0.5642 -0.0084 0.0087 -0.0007 + 33. (1.72213) BD ( 2) C 2- C 7 + ( 50.59%) 0.7113* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 0.0001 0.0082 0.0001 + -0.0400 -0.0002 0.9992 0.0041 + ( 49.41%) 0.7029* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0036 -0.0005 0.0126 -0.0004 + -0.0318 -0.0008 0.9994 -0.0059 + 34. (1.97344) BD ( 1) C 3- C 4 + ( 50.00%) 0.7071* C 3 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5962 0.0067 -0.7779 -0.0143 + 0.1942 0.0344 0.0154 0.0013 + ( 50.00%) 0.7071* C 4 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0082 0.7842 0.0245 + -0.1611 0.0227 -0.0052 0.0005 + 35. (1.69401) BD ( 2) C 3- C 4 + ( 51.65%) 0.7187* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0010 0.0004 -0.0099 -0.0001 + 0.0364 -0.0002 -0.9992 0.0128 + ( 48.35%) 0.6953* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0023 0.0007 -0.0023 -0.0006 + 0.0295 -0.0003 -0.9995 0.0089 + 36. (1.98221) BD ( 1) C 3- H 12 + ( 63.29%) 0.7956* C 3 s( 29.93%)p 2.34( 70.07%) + 0.0000 0.5469 -0.0143 0.5715 -0.0180 + 0.6109 -0.0147 0.0171 -0.0003 + ( 36.71%) 0.6059* H 12 s(100.00%) + 1.0000 0.0025 + 37. (1.97110) BD ( 1) C 4- C 5 + ( 48.89%) 0.6992* C 4 s( 35.57%)p 1.81( 64.43%) + 0.0000 0.5963 0.0092 -0.5702 -0.0292 + -0.5641 0.0011 -0.0140 0.0001 + ( 51.11%) 0.7149* C 5 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5948 0.0066 0.5541 -0.0039 + 0.5817 0.0188 0.0220 0.0005 + 38. (1.98162) BD ( 1) C 4- H 13 + ( 62.65%) 0.7915* C 4 s( 28.66%)p 2.49( 71.34%) + 0.0000 0.5352 -0.0129 -0.2416 0.0109 + 0.8086 -0.0202 0.0257 -0.0004 + ( 37.35%) 0.6111* H 13 s(100.00%) + 1.0000 0.0020 + 39. (1.97489) BD ( 1) C 5- C 6 + ( 50.57%) 0.7111* C 5 s( 33.14%)p 2.02( 66.86%) + 0.0000 0.5757 0.0042 0.2118 -0.0077 + -0.7894 -0.0122 -0.0170 0.0004 + ( 49.43%) 0.7031* C 6 s( 37.98%)p 1.63( 62.02%) + 0.0000 0.6162 -0.0077 -0.2899 -0.0024 + 0.7315 -0.0043 0.0317 -0.0018 + 40. (1.64223) BD ( 2) C 5- C 6 + ( 52.82%) 0.7268* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0041 -0.0002 0.0074 0.0011 + 0.0265 0.0000 -0.9996 0.0037 + ( 47.18%) 0.6869* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0015 0.0043 -0.0065 -0.0039 + 0.0420 -0.0010 -0.9990 0.0102 + 41. (1.97633) BD ( 1) C 5- C 11 + ( 50.77%) 0.7125* C 5 s( 31.48%)p 2.18( 68.52%) + 0.0000 0.5610 -0.0096 -0.8048 0.0179 + 0.1928 0.0096 0.0014 0.0013 + ( 49.23%) 0.7016* C 11 s( 26.85%)p 2.72( 73.15%) + 0.0000 0.5180 0.0116 0.8318 0.0206 + -0.1979 0.0065 0.0081 0.0010 + 42. (1.97100) BD ( 1) C 6- C 7 + ( 50.30%) 0.7092* C 6 s( 36.73%)p 1.72( 63.27%) + 0.0000 0.6060 0.0057 0.7675 -0.0142 + -0.2059 -0.0286 -0.0145 0.0001 + ( 49.70%) 0.7050* C 7 s( 34.52%)p 1.90( 65.48%) + 0.0000 0.5875 0.0096 -0.7897 -0.0289 + 0.1725 -0.0207 0.0133 -0.0007 + 43. (1.99135) BD ( 1) C 6- O 8 + ( 33.81%) 0.5815* C 6 s( 25.08%)p 2.99( 74.92%) + 0.0000 0.5008 0.0065 -0.5716 -0.0047 + -0.6476 -0.0497 -0.0242 -0.0069 + ( 66.19%) 0.8135* O 8 s( 30.40%)p 2.28( 69.31%)d 0.01( 0.29%) + 0.0000 0.5514 0.0038 0.5102 0.0038 + 0.6571 -0.0079 0.0310 -0.0031 0.0375 + 0.0025 0.0079 -0.0235 -0.0287 + 44. (1.97829) BD ( 1) C 7- H 14 + ( 63.76%) 0.7985* C 7 s( 29.72%)p 2.37( 70.28%) + 0.0000 0.5449 -0.0166 0.2283 -0.0054 + -0.8058 0.0228 -0.0304 0.0008 + ( 36.24%) 0.6020* H 14 s(100.00%) + 1.0000 0.0033 + 45. (1.99012) BD ( 1) O 8- C 9 + ( 67.34%) 0.8206* O 8 s( 26.56%)p 2.76( 73.18%)d 0.01( 0.26%) + 0.0000 0.5154 0.0041 -0.8043 0.0031 + 0.1827 -0.0162 0.2266 -0.0012 -0.0324 + -0.0207 0.0115 0.0214 -0.0221 + ( 32.66%) 0.5715* C 9 s( 18.62%)p 4.37( 81.38%) + 0.0000 0.4309 0.0221 0.8623 0.0304 + -0.1495 -0.0371 -0.2134 -0.0113 + 46. (1.99066) BD ( 1) C 9- C 10 + ( 49.35%) 0.7025* C 9 s( 29.22%)p 2.42( 70.78%) + 0.0000 0.5405 -0.0033 -0.2547 -0.0237 + 0.6833 -0.0042 -0.4187 -0.0083 + ( 50.65%) 0.7117* C 10 s( 25.44%)p 2.93( 74.56%) + 0.0000 0.5044 0.0057 0.2691 -0.0086 + -0.7083 -0.0164 0.4136 0.0011 + 47. (1.98821) BD ( 1) C 9- H 15 + ( 62.58%) 0.7911* C 9 s( 26.16%)p 2.82( 73.84%) + 0.0000 0.5114 0.0076 -0.4345 0.0151 + -0.7053 0.0082 -0.2277 0.0091 + ( 37.42%) 0.6117* H 15 s(100.00%) + 1.0000 0.0013 + 48. (1.99071) BD ( 1) C 9- H 16 + ( 61.94%) 0.7870* C 9 s( 26.01%)p 2.84( 73.99%) + 0.0000 0.5098 -0.0146 -0.0251 -0.0057 + 0.1094 -0.0187 0.8526 -0.0051 + ( 38.06%) 0.6169* H 16 s(100.00%) + 1.0000 0.0049 + 49. (1.98513) BD ( 1) C 10- C 11 + ( 49.89%) 0.7063* C 10 s( 26.27%)p 2.81( 73.73%) + 0.0000 0.5125 0.0032 0.4530 -0.0106 + 0.6841 0.0197 0.2524 -0.0023 + ( 50.11%) 0.7079* C 11 s( 26.19%)p 2.82( 73.81%) + 0.0000 0.5118 0.0034 -0.4741 -0.0180 + -0.6654 0.0095 -0.2648 -0.0080 + 50. (1.98403) BD ( 1) C 10- H 17 + ( 63.37%) 0.7960* C 10 s( 23.87%)p 3.19( 76.13%) + 0.0000 0.4885 -0.0065 0.1001 -0.0144 + -0.1157 0.0043 -0.8589 0.0065 + ( 36.63%) 0.6053* H 17 s(100.00%) + 1.0000 0.0029 + 51. (1.98093) BD ( 1) C 10- H 18 + ( 63.15%) 0.7946* C 10 s( 24.42%)p 3.10( 75.58%) + 0.0000 0.4941 -0.0009 -0.8438 0.0072 + 0.1277 -0.0016 0.1653 -0.0131 + ( 36.85%) 0.6071* H 18 s(100.00%) + 1.0000 0.0015 + 52. (1.97701) BD ( 1) C 11- H 19 + ( 63.25%) 0.7953* C 11 s( 23.08%)p 3.33( 76.92%) + 0.0000 0.4804 -0.0081 -0.2526 -0.0021 + 0.2282 0.0094 0.8081 -0.0115 + ( 36.75%) 0.6062* H 19 s(100.00%) + 1.0000 0.0021 + 53. (1.98055) BD ( 1) C 11- H 20 + ( 63.45%) 0.7966* C 11 s( 23.89%)p 3.19( 76.11%) + 0.0000 0.4888 -0.0023 -0.1367 -0.0049 + 0.6825 -0.0078 -0.5258 0.0120 + ( 36.55%) 0.6046* H 20 s(100.00%) + 1.0000 0.0015 + ---------------- non-Lewis ---------------------------------------------------- + 54. (0.02525) BD*( 1)Br 1- C 2 + ( 50.21%) 0.7086*Br 1 s( 12.93%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 -0.3558 -0.0514 + 0.0000 0.0000 0.9023 0.0535 0.0000 + 0.0000 -0.2171 -0.0130 0.0000 0.0000 + -0.0178 -0.0010 0.0000 0.0311 0.0000 + 0.0026 0.0000 -0.0006 0.0000 -0.0607 + 0.0000 0.0387 + ( 49.79%) -0.7056* C 2 s( 22.37%)p 3.47( 77.63%) + 0.0000 -0.4729 0.0084 -0.8547 0.0464 + 0.2079 -0.0117 0.0156 -0.0009 + 55. (0.02219) BD*( 1) C 2- C 3 + ( 48.90%) 0.6993* C 2 s( 38.82%)p 1.58( 61.18%) + 0.0000 0.6231 0.0037 -0.1579 0.0102 + 0.7648 0.0282 0.0315 0.0010 + ( 51.10%) -0.7148* C 3 s( 34.56%)p 1.89( 65.44%) + 0.0000 0.5877 0.0134 0.2578 0.0375 + -0.7652 -0.0116 -0.0298 -0.0008 + 56. (0.02061) BD*( 1) C 2- C 7 + ( 49.23%) 0.7016* C 2 s( 38.79%)p 1.58( 61.21%) + 0.0000 0.6228 0.0046 -0.4923 -0.0046 + -0.6069 -0.0305 -0.0206 -0.0011 + ( 50.77%) -0.7126* C 7 s( 35.81%)p 1.79( 64.19%) + 0.0000 0.5982 0.0143 0.5675 0.0375 + 0.5642 -0.0084 0.0087 -0.0007 + 57. (0.38835) BD*( 2) C 2- C 7 + ( 49.41%) 0.7029* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0006 -0.0001 -0.0082 -0.0001 + 0.0400 0.0002 -0.9992 -0.0041 + ( 50.59%) -0.7113* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0036 0.0005 -0.0126 0.0004 + 0.0318 0.0008 -0.9994 0.0059 + 58. (0.01543) BD*( 1) C 3- C 4 + ( 50.00%) 0.7071* C 3 s( 35.55%)p 1.81( 64.45%) + 0.0000 -0.5962 -0.0067 0.7779 0.0143 + -0.1942 -0.0344 -0.0154 -0.0013 + ( 50.00%) -0.7071* C 4 s( 35.80%)p 1.79( 64.20%) + 0.0000 -0.5983 -0.0082 -0.7842 -0.0245 + 0.1611 -0.0227 0.0052 -0.0005 + 59. (0.33987) BD*( 2) C 3- C 4 + ( 48.35%) 0.6953* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0010 -0.0004 0.0099 0.0001 + -0.0364 0.0002 0.9992 -0.0128 + ( 51.65%) -0.7187* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0023 -0.0007 0.0023 0.0006 + -0.0295 0.0003 0.9995 -0.0089 + 60. (0.01123) BD*( 1) C 3- H 12 + ( 36.71%) 0.6059* C 3 s( 29.93%)p 2.34( 70.07%) + 0.0000 -0.5469 0.0143 -0.5715 0.0180 + -0.6109 0.0147 -0.0171 0.0003 + ( 63.29%) -0.7956* H 12 s(100.00%) + -1.0000 -0.0025 + 61. (0.02106) BD*( 1) C 4- C 5 + ( 51.11%) 0.7149* C 4 s( 35.57%)p 1.81( 64.43%) + 0.0000 0.5963 0.0092 -0.5702 -0.0292 + -0.5641 0.0011 -0.0140 0.0001 + ( 48.89%) -0.6992* C 5 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5948 0.0066 0.5541 -0.0039 + 0.5817 0.0188 0.0220 0.0005 + 62. (0.01142) BD*( 1) C 4- H 13 + ( 37.35%) 0.6111* C 4 s( 28.66%)p 2.49( 71.34%) + 0.0000 -0.5352 0.0129 0.2416 -0.0109 + -0.8086 0.0202 -0.0257 0.0004 + ( 62.65%) -0.7915* H 13 s(100.00%) + -1.0000 -0.0020 + 63. (0.03245) BD*( 1) C 5- C 6 + ( 49.43%) 0.7031* C 5 s( 33.14%)p 2.02( 66.86%) + 0.0000 -0.5757 -0.0042 -0.2118 0.0077 + 0.7894 0.0122 0.0170 -0.0004 + ( 50.57%) -0.7111* C 6 s( 37.98%)p 1.63( 62.02%) + 0.0000 -0.6162 0.0077 0.2899 0.0024 + -0.7315 0.0043 -0.0317 0.0018 + 64. (0.40502) BD*( 2) C 5- C 6 + ( 47.18%) 0.6869* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0041 0.0002 -0.0074 -0.0011 + -0.0265 0.0000 0.9996 -0.0037 + ( 52.82%) -0.7268* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0015 -0.0043 0.0065 0.0039 + -0.0420 0.0010 0.9990 -0.0102 + 65. (0.02075) BD*( 1) C 5- C 11 + ( 49.23%) 0.7016* C 5 s( 31.48%)p 2.18( 68.52%) + 0.0000 0.5610 -0.0096 -0.8048 0.0179 + 0.1928 0.0096 0.0014 0.0013 + ( 50.77%) -0.7125* C 11 s( 26.85%)p 2.72( 73.15%) + 0.0000 0.5180 0.0116 0.8318 0.0206 + -0.1979 0.0065 0.0081 0.0010 + 66. (0.02260) BD*( 1) C 6- C 7 + ( 49.70%) 0.7050* C 6 s( 36.73%)p 1.72( 63.27%) + 0.0000 0.6060 0.0057 0.7675 -0.0142 + -0.2059 -0.0286 -0.0145 0.0001 + ( 50.30%) -0.7092* C 7 s( 34.52%)p 1.90( 65.48%) + 0.0000 0.5875 0.0096 -0.7897 -0.0289 + 0.1725 -0.0207 0.0133 -0.0007 + 67. (0.02348) BD*( 1) C 6- O 8 + ( 66.19%) 0.8135* C 6 s( 25.08%)p 2.99( 74.92%) + 0.0000 0.5008 0.0065 -0.5716 -0.0047 + -0.6476 -0.0497 -0.0242 -0.0069 + ( 33.81%) -0.5815* O 8 s( 30.40%)p 2.28( 69.31%)d 0.01( 0.29%) + 0.0000 0.5514 0.0038 0.5102 0.0038 + 0.6571 -0.0079 0.0310 -0.0031 0.0375 + 0.0025 0.0079 -0.0235 -0.0287 + 68. (0.01135) BD*( 1) C 7- H 14 + ( 36.24%) 0.6020* C 7 s( 29.72%)p 2.37( 70.28%) + 0.0000 -0.5449 0.0166 -0.2283 0.0054 + 0.8058 -0.0228 0.0304 -0.0008 + ( 63.76%) -0.7985* H 14 s(100.00%) + -1.0000 -0.0033 + 69. (0.01880) BD*( 1) O 8- C 9 + ( 32.66%) 0.5715* O 8 s( 26.56%)p 2.76( 73.18%)d 0.01( 0.26%) + 0.0000 -0.5154 -0.0041 0.8043 -0.0031 + -0.1827 0.0162 -0.2266 0.0012 0.0324 + 0.0207 -0.0115 -0.0214 0.0221 + ( 67.34%) -0.8206* C 9 s( 18.62%)p 4.37( 81.38%) + 0.0000 -0.4309 -0.0221 -0.8623 -0.0304 + 0.1495 0.0371 0.2134 0.0113 + 70. (0.02305) BD*( 1) C 9- C 10 + ( 50.65%) 0.7117* C 9 s( 29.22%)p 2.42( 70.78%) + 0.0000 0.5405 -0.0033 -0.2547 -0.0237 + 0.6833 -0.0042 -0.4187 -0.0083 + ( 49.35%) -0.7025* C 10 s( 25.44%)p 2.93( 74.56%) + 0.0000 0.5044 0.0057 0.2691 -0.0086 + -0.7083 -0.0164 0.4136 0.0011 + 71. (0.01074) BD*( 1) C 9- H 15 + ( 37.42%) 0.6117* C 9 s( 26.16%)p 2.82( 73.84%) + 0.0000 -0.5114 -0.0076 0.4345 -0.0151 + 0.7053 -0.0082 0.2277 -0.0091 + ( 62.58%) -0.7911* H 15 s(100.00%) + -1.0000 -0.0013 + 72. (0.02195) BD*( 1) C 9- H 16 + ( 38.06%) 0.6169* C 9 s( 26.01%)p 2.84( 73.99%) + 0.0000 -0.5098 0.0146 0.0251 0.0057 + -0.1094 0.0187 -0.8526 0.0051 + ( 61.94%) -0.7870* H 16 s(100.00%) + -1.0000 -0.0049 + 73. (0.01158) BD*( 1) C 10- C 11 + ( 50.11%) 0.7079* C 10 s( 26.27%)p 2.81( 73.73%) + 0.0000 0.5125 0.0032 0.4530 -0.0106 + 0.6841 0.0197 0.2524 -0.0023 + ( 49.89%) -0.7063* C 11 s( 26.19%)p 2.82( 73.81%) + 0.0000 0.5118 0.0034 -0.4741 -0.0180 + -0.6654 0.0095 -0.2648 -0.0080 + 74. (0.01100) BD*( 1) C 10- H 17 + ( 36.63%) 0.6053* C 10 s( 23.87%)p 3.19( 76.13%) + 0.0000 -0.4885 0.0065 -0.1001 0.0144 + 0.1157 -0.0043 0.8589 -0.0065 + ( 63.37%) -0.7960* H 17 s(100.00%) + -1.0000 -0.0029 + 75. (0.00928) BD*( 1) C 10- H 18 + ( 36.85%) 0.6071* C 10 s( 24.42%)p 3.10( 75.58%) + 0.0000 -0.4941 0.0009 0.8438 -0.0072 + -0.1277 0.0016 -0.1653 0.0131 + ( 63.15%) -0.7946* H 18 s(100.00%) + -1.0000 -0.0015 + 76. (0.01286) BD*( 1) C 11- H 19 + ( 36.75%) 0.6062* C 11 s( 23.08%)p 3.33( 76.92%) + 0.0000 -0.4804 0.0081 0.2526 0.0021 + -0.2282 -0.0094 -0.8081 0.0115 + ( 63.25%) -0.7953* H 19 s(100.00%) + -1.0000 -0.0021 + 77. (0.00941) BD*( 1) C 11- H 20 + ( 36.55%) 0.6046* C 11 s( 23.89%)p 3.19( 76.11%) + 0.0000 -0.4888 0.0023 0.1367 0.0049 + -0.6825 0.0078 0.5258 -0.0120 + ( 63.45%) -0.7966* H 20 s(100.00%) + -1.0000 -0.0015 + 78. (0.00203) RY ( 1)Br 1 s( 0.00%)p 1.00( 17.39%)d 4.75( 82.61%) + 0.0000 0.0000 0.0000 0.0000 0.0005 + 0.0000 0.0000 0.0000 -0.0044 0.0000 + 0.0000 -0.0003 0.0140 0.0000 0.0000 + 0.0085 -0.4167 0.0000 -0.0350 0.0000 + 0.8831 0.0000 -0.2101 0.0000 0.0008 + 0.0000 -0.0293 + 79. (0.00096) RY ( 2)Br 1 s( 0.01%)p99.99( 81.71%)d99.99( 18.28%) + 0.0000 0.0000 0.0000 -0.0006 0.0112 + 0.0000 0.0000 0.0049 0.1931 0.0000 + 0.0000 0.0076 0.8825 0.0000 0.0000 + 0.0002 0.0301 0.0000 -0.3874 0.0000 + -0.0119 0.0000 0.0094 0.0000 -0.1801 + 0.0000 -0.0040 + 80. (0.00061) RY ( 3)Br 1 s( 23.10%)p 1.72( 39.71%)d 1.61( 37.19%) + 0.0000 0.0000 0.0000 0.0058 0.4806 + 0.0000 0.0000 0.0144 -0.6140 0.0000 + 0.0000 -0.0036 0.1405 0.0000 0.0000 + -0.0003 0.0108 0.0000 0.2554 0.0000 + 0.0195 0.0000 0.0043 0.0000 -0.4937 + 0.0000 0.2500 + 81. (0.00026) RY ( 4)Br 1 s( 3.09%)p11.84( 36.62%)d19.49( 60.28%) + 0.0000 0.0000 0.0000 -0.0249 0.1741 + 0.0000 0.0000 0.0973 -0.5890 0.0000 + 0.0000 -0.0245 0.0959 0.0000 0.0000 + -0.0020 0.0050 0.0000 -0.3105 0.0000 + -0.0218 0.0000 0.0368 0.0000 0.5335 + 0.0000 -0.4690 + 82. (0.00010) RY ( 5)Br 1 s( 0.01%)p99.99( 18.22%)d99.99( 81.77%) + 83. (0.00006) RY ( 6)Br 1 s( 0.01%)p56.58( 0.75%)d99.99( 99.24%) + 84. (0.00003) RY ( 7)Br 1 s( 8.73%)p 0.03( 0.26%)d10.42( 91.01%) + 85. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 81.94%)d 0.22( 18.06%) + 86. (0.00001) RY ( 9)Br 1 s( 64.84%)p 0.37( 24.26%)d 0.17( 10.91%) + 87. (0.00643) RY ( 1) C 2 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0005 0.0132 0.0105 -0.2449 + 0.0415 -0.9679 0.0016 -0.0350 + 88. (0.00500) RY ( 2) C 2 s( 1.01%)p97.89( 98.99%) + 0.0000 -0.0189 0.0988 -0.0417 -0.9633 + 0.0102 0.2444 0.0008 0.0175 + 89. (0.00076) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0001 0.0036 0.0001 -0.0081 + -0.0002 0.0382 0.0041 -0.9992 + 90. (0.00032) RY ( 4) C 2 s( 99.00%)p 0.01( 1.00%) + 0.0000 0.0007 0.9950 0.0141 0.0985 + -0.0033 -0.0114 -0.0004 0.0023 + 91. (0.00524) RY ( 1) C 3 s( 0.56%)p99.99( 99.44%) + 0.0000 0.0056 0.0744 -0.0080 -0.8783 + -0.0329 -0.4710 -0.0010 -0.0069 + 92. (0.00347) RY ( 2) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0032 0.0053 -0.0386 0.4719 + 0.0260 -0.8797 0.0010 -0.0348 + 93. (0.00041) RY ( 3) C 3 s( 3.37%)p28.64( 96.63%) + 0.0000 -0.0008 0.1837 0.0019 0.0013 + 0.0042 0.0407 -0.0124 -0.9821 + 94. (0.00039) RY ( 4) C 3 s( 96.03%)p 0.04( 3.97%) + 0.0000 -0.0044 0.9799 0.0106 0.0632 + 0.0196 0.0326 0.0034 0.1848 + 95. (0.00504) RY ( 1) C 4 s( 0.08%)p99.99( 99.92%) + 0.0000 0.0015 0.0287 0.0032 0.4810 + -0.0279 -0.8756 -0.0010 -0.0176 + 96. (0.00321) RY ( 2) C 4 s( 1.50%)p65.70( 98.50%) + 0.0000 0.0039 0.1224 0.0389 -0.8708 + 0.0109 -0.4744 0.0009 -0.0115 + 97. (0.00038) RY ( 3) C 4 s( 97.97%)p 0.02( 2.03%) + 0.0000 -0.0041 0.9898 -0.0092 0.0934 + 0.0165 0.0818 0.0017 0.0675 + 98. (0.00016) RY ( 4) C 4 s( 0.42%)p99.99( 99.58%) + 0.0000 -0.0001 0.0651 -0.0007 0.0079 + 0.0013 0.0264 -0.0088 -0.9975 + 99. (0.00460) RY ( 1) C 5 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0094 -0.0014 -0.0118 -0.6498 + 0.0218 -0.7592 -0.0003 -0.0255 + 100. (0.00297) RY ( 2) C 5 s( 8.41%)p10.89( 91.59%) + 0.0000 0.0033 0.2900 0.0096 0.7253 + 0.0089 -0.6183 0.0007 -0.0865 + 101. (0.00138) RY ( 3) C 5 s( 5.18%)p18.30( 94.82%) + 0.0000 0.0002 0.2276 -0.0053 -0.1031 + -0.0013 0.1201 -0.0038 -0.9608 + 102. (0.00060) RY ( 4) C 5 s( 86.40%)p 0.16( 13.60%) + 0.0000 -0.0021 0.9295 -0.0150 -0.2017 + -0.0010 0.1623 0.0004 0.2622 + 103. (0.00703) RY ( 1) C 6 s( 0.22%)p99.99( 99.78%) + 0.0000 0.0457 0.0117 -0.0076 0.0495 + -0.0351 0.9954 -0.0020 0.0561 + 104. (0.00425) RY ( 2) C 6 s( 0.71%)p99.99( 99.29%) + 0.0000 -0.0104 0.0834 -0.0080 -0.9950 + 0.0033 0.0499 0.0042 -0.0149 + 105. (0.00094) RY ( 3) C 6 s( 96.45%)p 0.04( 3.55%) + 0.0000 -0.0019 0.9821 -0.0014 0.0847 + 0.0111 -0.0059 0.0027 -0.1678 + 106. (0.00066) RY ( 4) C 6 s( 2.83%)p34.39( 97.17%) + 0.0000 0.0015 0.1681 -0.0045 -0.0034 + 0.0003 -0.0573 0.0109 0.9840 + 107. (0.00444) RY ( 1) C 7 s( 0.87%)p99.99( 99.13%) + 0.0000 0.0049 0.0930 0.0070 -0.4934 + 0.0311 0.8634 0.0016 0.0361 + 108. (0.00410) RY ( 2) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0002 0.0066 -0.0456 0.8675 + -0.0048 0.4949 0.0013 0.0179 + 109. (0.00061) RY ( 3) C 7 s( 66.64%)p 0.50( 33.36%) + 0.0000 -0.0045 0.8163 0.0026 0.0342 + -0.0215 -0.0914 0.0031 0.5689 + 110. (0.00048) RY ( 4) C 7 s( 32.44%)p 2.08( 67.56%) + 0.0000 -0.0034 0.5696 0.0015 0.0209 + -0.0148 -0.0145 -0.0051 -0.8214 + 111. (0.00189) RY ( 1) O 8 s( 21.76%)p 3.00( 65.19%)d 0.60( 13.05%) + 0.0000 -0.0183 0.4661 0.0039 0.4084 + -0.0074 -0.6961 -0.0041 0.0238 0.2292 + -0.0553 -0.0482 0.2570 -0.0809 + 112. (0.00106) RY ( 2) O 8 s( 7.19%)p11.49( 82.55%)d 1.43( 10.26%) + 0.0000 -0.0056 0.2680 -0.0042 -0.3032 + -0.0060 0.0590 0.0126 -0.8543 0.1109 + 0.0720 -0.2199 0.0512 -0.1849 + 113. (0.00039) RY ( 3) O 8 s( 45.24%)p 0.51( 23.10%)d 0.70( 31.66%) + 0.0000 0.0061 0.6726 -0.0222 -0.2485 + -0.0026 0.2963 -0.0101 0.2845 0.2179 + 0.4065 0.3059 -0.0770 0.0662 + 114. (0.00030) RY ( 4) O 8 s( 19.79%)p 2.03( 40.07%)d 2.03( 40.14%) + 0.0000 0.0090 0.4447 0.0168 0.4422 + 0.0061 0.4514 0.0052 -0.0332 -0.3184 + -0.4352 -0.2767 -0.0947 0.1584 + 115. (0.00027) RY ( 5) O 8 s( 0.78%)p46.36( 36.14%)d80.92( 63.08%) + 0.0000 -0.0027 0.0883 -0.0130 -0.5326 + 0.0010 -0.1096 0.0038 0.2560 0.3882 + -0.5790 -0.3290 -0.1193 0.1498 + 116. (0.00006) RY ( 6) O 8 s( 3.28%)p 8.74( 28.68%)d20.74( 68.04%) + 117. (0.00003) RY ( 7) O 8 s( 0.03%)p99.99( 9.88%)d99.99( 90.10%) + 118. (0.00002) RY ( 8) O 8 s( 1.55%)p 1.61( 2.49%)d62.02( 95.97%) + 119. (0.00001) RY ( 9) O 8 s( 0.48%)p25.92( 12.54%)d99.99( 86.98%) + 120. (0.00273) RY ( 1) C 9 s( 1.09%)p90.98( 98.91%) + 0.0000 0.0242 0.1014 0.0412 -0.3842 + -0.0035 0.8738 0.0072 0.2761 + 121. (0.00222) RY ( 2) C 9 s( 29.25%)p 2.42( 70.75%) + 0.0000 0.0003 0.5408 -0.0196 0.7771 + 0.0354 0.2018 0.0151 0.2469 + 122. (0.00091) RY ( 3) C 9 s( 12.63%)p 6.92( 87.37%) + 0.0000 -0.0024 0.3553 -0.0078 -0.0212 + -0.0049 0.2355 0.0075 -0.9043 + 123. (0.00032) RY ( 4) C 9 s( 57.03%)p 0.75( 42.97%) + 0.0000 -0.0079 0.7551 -0.0103 -0.4962 + -0.0060 -0.3721 0.0079 0.2117 + 124. (0.00221) RY ( 1) C 10 s( 9.30%)p 9.75( 90.70%) + 0.0000 0.0085 0.3048 0.0174 0.7530 + 0.0031 -0.2561 -0.0137 -0.5233 + 125. (0.00074) RY ( 2) C 10 s( 32.68%)p 2.06( 67.32%) + 0.0000 -0.0095 0.5715 -0.0044 -0.6295 + 0.0075 -0.3242 -0.0055 -0.4144 + 126. (0.00062) RY ( 3) C 10 s( 3.73%)p25.82( 96.27%) + 0.0000 -0.0050 0.1930 -0.0026 -0.0374 + -0.0236 0.9022 0.0008 -0.3832 + 127. (0.00027) RY ( 4) C 10 s( 54.31%)p 0.84( 45.69%) + 0.0000 0.0039 0.7369 -0.0073 0.1865 + 0.0007 0.1212 -0.0020 0.6383 + 128. (0.00300) RY ( 1) C 11 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0085 0.0032 0.0056 -0.2968 + -0.0120 -0.8967 0.0145 0.3276 + 129. (0.00153) RY ( 2) C 11 s( 33.25%)p 2.01( 66.75%) + 0.0000 0.0015 0.5766 -0.0261 0.6332 + -0.0037 -0.0193 0.0070 0.5151 + 130. (0.00093) RY ( 3) C 11 s( 3.36%)p28.79( 96.64%) + 0.0000 -0.0037 0.1832 0.0121 -0.6436 + 0.0023 0.4341 0.0090 0.6029 + 131. (0.00029) RY ( 4) C 11 s( 63.37%)p 0.58( 36.63%) + 0.0000 -0.0037 0.7961 0.0031 -0.3097 + 0.0122 -0.0823 0.0005 -0.5133 + 132. (0.00115) RY ( 1) H 12 s(100.00%) + -0.0025 1.0000 + 133. (0.00084) RY ( 1) H 13 s(100.00%) + -0.0020 1.0000 + 134. (0.00189) RY ( 1) H 14 s(100.00%) + -0.0033 1.0000 + 135. (0.00099) RY ( 1) H 15 s(100.00%) + -0.0013 1.0000 + 136. (0.00203) RY ( 1) H 16 s(100.00%) + -0.0049 1.0000 + 137. (0.00234) RY ( 1) H 17 s(100.00%) + -0.0029 1.0000 + 138. (0.00130) RY ( 1) H 18 s(100.00%) + -0.0015 1.0000 + 139. (0.00143) RY ( 1) H 19 s(100.00%) + -0.0021 1.0000 + 140. (0.00125) RY ( 1) H 20 s(100.00%) + -0.0015 1.0000 + + + 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 + =============================================================================== + 26. LP ( 2)Br 1 -- -- 87.9 77.3 -- -- -- -- + 27. LP ( 3)Br 1 -- -- 2.1 252.4 -- -- -- -- + 28. LP ( 1) O 8 -- -- 97.6 288.2 -- -- -- -- + 29. LP ( 2) O 8 -- -- 165.4 142.1 -- -- -- -- + 31. BD ( 1) C 2- C 3 87.7 106.1 87.7 103.2 2.9 92.1 288.6 2.5 + 32. BD ( 1) C 2- C 7 91.1 227.0 91.4 229.5 2.5 89.3 45.0 2.0 + 33. BD ( 2) C 2- C 7 91.1 227.0 2.4 283.8 89.7 2.2 290.4 89.9 + 35. BD ( 2) C 3- C 4 89.2 167.5 177.7 102.1 89.8 178.1 96.2 89.8 + 39. BD ( 1) C 5- C 6 91.6 287.3 91.2 285.5 1.8 87.9 110.2 3.0 + 40. BD ( 2) C 5- C 6 91.6 287.3 178.4 74.1 89.7 177.5 103.5 89.1 + 42. BD ( 1) C 6- C 7 91.2 346.7 91.1 344.6 2.1 -- -- -- + 43. BD ( 1) C 6- O 8 92.0 231.3 91.9 229.9 1.3 -- -- -- + 45. BD ( 1) O 8- C 9 76.0 167.4 74.6 167.2 1.4 104.3 349.0 1.5 + 46. BD ( 1) C 9- C 10 118.7 111.7 120.0 112.3 1.3 61.3 290.5 1.0 + 48. BD ( 1) C 9- H 16 8.4 118.2 7.6 107.5 1.7 -- -- -- + 49. BD ( 1) C 10- C 11 72.3 55.4 72.6 57.2 1.7 108.4 233.9 1.6 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 80. RY ( 3)Br 1 0.76 3.89 0.048 + 21. CR ( 1) O 8 113. RY ( 3) O 8 0.86 21.29 0.121 + 25. LP ( 1)Br 1 88. RY ( 2) C 2 0.78 2.12 0.036 + 26. LP ( 2)Br 1 55. BD*( 1) C 2- C 3 3.03 1.02 0.050 + 26. LP ( 2)Br 1 56. BD*( 1) C 2- C 7 3.06 1.03 0.050 + 26. LP ( 2)Br 1 87. RY ( 1) C 2 1.13 1.45 0.036 + 27. LP ( 3)Br 1 57. BD*( 2) C 2- C 7 15.98 0.41 0.072 + 28. LP ( 1) O 8 63. BD*( 1) C 5- C 6 7.13 1.23 0.084 + 28. LP ( 1) O 8 66. BD*( 1) C 6- C 7 1.12 1.24 0.033 + 28. LP ( 1) O 8 70. BD*( 1) C 9- C 10 2.63 1.02 0.046 + 28. LP ( 1) O 8 71. BD*( 1) C 9- H 15 1.99 1.12 0.042 + 28. LP ( 1) O 8 103. RY ( 1) C 6 2.70 1.87 0.063 + 28. LP ( 1) O 8 120. RY ( 1) C 9 0.77 1.59 0.031 + 28. LP ( 1) O 8 121. RY ( 2) C 9 0.78 1.67 0.032 + 29. LP ( 2) O 8 57. BD*( 2) C 2- C 7 0.51 0.43 0.013 + 29. LP ( 2) O 8 64. BD*( 2) C 5- C 6 47.09 0.43 0.128 + 29. LP ( 2) O 8 70. BD*( 1) C 9- C 10 4.59 0.81 0.054 + 29. LP ( 2) O 8 71. BD*( 1) C 9- H 15 0.52 0.91 0.019 + 29. LP ( 2) O 8 72. BD*( 1) C 9- H 16 8.37 0.88 0.077 + 30. BD ( 1)Br 1- C 2 58. BD*( 1) C 3- C 4 2.11 1.31 0.047 + 30. BD ( 1)Br 1- C 2 66. BD*( 1) C 6- C 7 2.47 1.29 0.050 + 30. BD ( 1)Br 1- C 2 91. RY ( 1) C 3 2.44 1.97 0.062 + 30. BD ( 1)Br 1- C 2 107. RY ( 1) C 7 2.59 1.98 0.064 + 31. BD ( 1) C 2- C 3 56. BD*( 1) C 2- C 7 3.95 1.39 0.066 + 31. BD ( 1) C 2- C 3 58. BD*( 1) C 3- C 4 2.63 1.40 0.054 + 31. BD ( 1) C 2- C 3 60. BD*( 1) C 3- H 12 2.01 1.30 0.046 + 31. BD ( 1) C 2- C 3 62. BD*( 1) C 4- H 13 1.63 1.28 0.041 + 31. BD ( 1) C 2- C 3 68. BD*( 1) C 7- H 14 1.87 1.30 0.044 + 31. BD ( 1) C 2- C 3 95. RY ( 1) C 4 0.71 2.10 0.034 + 31. BD ( 1) C 2- C 3 96. RY ( 2) C 4 2.09 1.75 0.054 + 31. BD ( 1) C 2- C 3 107. RY ( 1) C 7 1.19 2.07 0.044 + 31. BD ( 1) C 2- C 3 108. RY ( 2) C 7 0.99 1.75 0.037 + 32. BD ( 1) C 2- C 7 55. BD*( 1) C 2- C 3 3.97 1.38 0.066 + 32. BD ( 1) C 2- C 7 60. BD*( 1) C 3- H 12 1.71 1.30 0.042 + 32. BD ( 1) C 2- C 7 66. BD*( 1) C 6- C 7 2.67 1.38 0.054 + 32. BD ( 1) C 2- C 7 67. BD*( 1) C 6- O 8 2.95 1.16 0.052 + 32. BD ( 1) C 2- C 7 68. BD*( 1) C 7- H 14 2.48 1.30 0.051 + 32. BD ( 1) C 2- C 7 91. RY ( 1) C 3 1.33 2.07 0.047 + 32. BD ( 1) C 2- C 7 92. RY ( 2) C 3 0.75 1.75 0.032 + 32. BD ( 1) C 2- C 7 103. RY ( 1) C 6 2.95 2.01 0.069 + 33. BD ( 2) C 2- C 7 59. BD*( 2) C 3- C 4 29.26 0.41 0.097 + 33. BD ( 2) C 2- C 7 64. BD*( 2) C 5- C 6 32.55 0.40 0.101 + 33. BD ( 2) C 2- C 7 78. RY ( 1)Br 1 1.40 1.02 0.034 + 33. BD ( 2) C 2- C 7 93. RY ( 3) C 3 1.15 1.26 0.034 + 34. BD ( 1) C 3- C 4 54. BD*( 1)Br 1- C 2 4.01 0.88 0.053 + 34. BD ( 1) C 3- C 4 55. BD*( 1) C 2- C 3 3.03 1.35 0.057 + 34. BD ( 1) C 3- C 4 60. BD*( 1) C 3- H 12 1.75 1.27 0.042 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 4- C 5 3.14 1.37 0.059 + 34. BD ( 1) C 3- C 4 62. BD*( 1) C 4- H 13 1.56 1.26 0.040 + 34. BD ( 1) C 3- C 4 65. BD*( 1) C 5- C 11 2.25 1.19 0.046 + 34. BD ( 1) C 3- C 4 87. RY ( 1) C 2 1.84 1.79 0.051 + 34. BD ( 1) C 3- C 4 88. RY ( 2) C 2 0.84 2.06 0.037 + 34. BD ( 1) C 3- C 4 100. RY ( 2) C 5 2.24 2.12 0.062 + 35. BD ( 2) C 3- C 4 57. BD*( 2) C 2- C 7 38.05 0.37 0.106 + 35. BD ( 2) C 3- C 4 64. BD*( 2) C 5- C 6 30.93 0.38 0.097 + 35. BD ( 2) C 3- C 4 89. RY ( 3) C 2 0.54 1.27 0.023 + 35. BD ( 2) C 3- C 4 101. RY ( 3) C 5 0.56 1.33 0.024 + 36. BD ( 1) C 3- H 12 54. BD*( 1)Br 1- C 2 0.79 0.76 0.022 + 36. BD ( 1) C 3- H 12 55. BD*( 1) C 2- C 3 1.00 1.23 0.031 + 36. BD ( 1) C 3- H 12 56. BD*( 1) C 2- C 7 2.54 1.25 0.050 + 36. BD ( 1) C 3- H 12 58. BD*( 1) C 3- C 4 1.16 1.26 0.034 + 36. BD ( 1) C 3- H 12 61. BD*( 1) C 4- C 5 2.71 1.25 0.052 + 36. BD ( 1) C 3- H 12 88. RY ( 2) C 2 1.64 1.94 0.050 + 36. BD ( 1) C 3- H 12 95. RY ( 1) C 4 1.41 1.96 0.047 + 37. BD ( 1) C 4- C 5 58. BD*( 1) C 3- C 4 3.03 1.37 0.058 + 37. BD ( 1) C 4- C 5 60. BD*( 1) C 3- H 12 1.59 1.27 0.040 + 37. BD ( 1) C 4- C 5 62. BD*( 1) C 4- H 13 1.53 1.26 0.039 + 37. BD ( 1) C 4- C 5 63. BD*( 1) C 5- C 6 3.94 1.35 0.065 + 37. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 11 2.57 1.19 0.049 + 37. BD ( 1) C 4- C 5 67. BD*( 1) C 6- O 8 4.34 1.13 0.062 + 37. BD ( 1) C 4- C 5 73. BD*( 1) C 10- C 11 0.55 1.14 0.022 + 37. BD ( 1) C 4- C 5 92. RY ( 2) C 3 2.41 1.72 0.058 + 37. BD ( 1) C 4- C 5 104. RY ( 2) C 6 1.90 2.03 0.055 + 37. BD ( 1) C 4- C 5 128. RY ( 1) C 11 1.06 1.79 0.039 + 38. BD ( 1) C 4- H 13 55. BD*( 1) C 2- C 3 2.79 1.23 0.052 + 38. BD ( 1) C 4- H 13 58. BD*( 1) C 3- C 4 0.93 1.26 0.031 + 38. BD ( 1) C 4- H 13 61. BD*( 1) C 4- C 5 1.05 1.25 0.032 + 38. BD ( 1) C 4- H 13 63. BD*( 1) C 5- C 6 3.18 1.23 0.056 + 38. BD ( 1) C 4- H 13 65. BD*( 1) C 5- C 11 0.63 1.07 0.023 + 38. BD ( 1) C 4- H 13 91. RY ( 1) C 3 1.43 1.92 0.047 + 38. BD ( 1) C 4- H 13 99. RY ( 1) C 5 0.76 1.93 0.034 + 38. BD ( 1) C 4- H 13 100. RY ( 2) C 5 0.92 2.00 0.038 + 39. BD ( 1) C 5- C 6 61. BD*( 1) C 4- C 5 3.64 1.39 0.063 + 39. BD ( 1) C 5- C 6 62. BD*( 1) C 4- H 13 1.65 1.28 0.041 + 39. BD ( 1) C 5- C 6 65. BD*( 1) C 5- C 11 2.35 1.21 0.048 + 39. BD ( 1) C 5- C 6 66. BD*( 1) C 6- C 7 3.95 1.37 0.066 + 39. BD ( 1) C 5- C 6 68. BD*( 1) C 7- H 14 1.28 1.29 0.036 + 39. BD ( 1) C 5- C 6 95. RY ( 1) C 4 1.12 2.10 0.043 + 39. BD ( 1) C 5- C 6 96. RY ( 2) C 4 0.81 1.75 0.034 + 39. BD ( 1) C 5- C 6 107. RY ( 1) C 7 0.55 2.06 0.030 + 39. BD ( 1) C 5- C 6 108. RY ( 2) C 7 2.29 1.75 0.056 + 39. BD ( 1) C 5- C 6 128. RY ( 1) C 11 0.73 1.81 0.032 + 40. BD ( 2) C 5- C 6 57. BD*( 2) C 2- C 7 34.14 0.37 0.101 + 40. BD ( 2) C 5- C 6 59. BD*( 2) C 3- C 4 39.07 0.39 0.110 + 40. BD ( 2) C 5- C 6 64. BD*( 2) C 5- C 6 0.65 0.38 0.014 + 40. BD ( 2) C 5- C 6 76. BD*( 1) C 11- H 19 3.76 0.83 0.050 + 40. BD ( 2) C 5- C 6 77. BD*( 1) C 11- H 20 2.05 0.84 0.037 + 40. BD ( 2) C 5- C 6 98. RY ( 4) C 4 1.09 1.26 0.033 + 40. BD ( 2) C 5- C 6 110. RY ( 4) C 7 0.67 1.18 0.025 + 41. BD ( 1) C 5- C 11 58. BD*( 1) C 3- C 4 1.69 1.32 0.042 + 41. BD ( 1) C 5- C 11 61. BD*( 1) C 4- C 5 2.74 1.31 0.054 + 41. BD ( 1) C 5- C 11 63. BD*( 1) C 5- C 6 2.03 1.29 0.046 + 41. BD ( 1) C 5- C 11 66. BD*( 1) C 6- C 7 2.00 1.29 0.045 + 41. BD ( 1) C 5- C 11 67. BD*( 1) C 6- O 8 0.74 1.07 0.025 + 41. BD ( 1) C 5- C 11 73. BD*( 1) C 10- C 11 0.82 1.08 0.027 + 41. BD ( 1) C 5- C 11 75. BD*( 1) C 10- H 18 1.17 1.16 0.033 + 41. BD ( 1) C 5- C 11 76. BD*( 1) C 11- H 19 0.69 1.15 0.025 + 41. BD ( 1) C 5- C 11 77. BD*( 1) C 11- H 20 0.75 1.16 0.026 + 41. BD ( 1) C 5- C 11 95. RY ( 1) C 4 2.24 2.02 0.060 + 41. BD ( 1) C 5- C 11 103. RY ( 1) C 6 1.03 1.92 0.040 + 41. BD ( 1) C 5- C 11 104. RY ( 2) C 6 0.57 1.97 0.030 + 41. BD ( 1) C 5- C 11 124. RY ( 1) C 10 0.75 1.82 0.033 + 42. BD ( 1) C 6- C 7 54. BD*( 1)Br 1- C 2 3.72 0.89 0.051 + 42. BD ( 1) C 6- C 7 56. BD*( 1) C 2- C 7 3.01 1.38 0.058 + 42. BD ( 1) C 6- C 7 63. BD*( 1) C 5- C 6 4.00 1.36 0.066 + 42. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 11 2.23 1.21 0.046 + 42. BD ( 1) C 6- C 7 68. BD*( 1) C 7- H 14 1.69 1.29 0.042 + 42. BD ( 1) C 6- C 7 69. BD*( 1) O 8- C 9 1.52 1.05 0.036 + 42. BD ( 1) C 6- C 7 87. RY ( 1) C 2 1.86 1.80 0.052 + 42. BD ( 1) C 6- C 7 88. RY ( 2) C 2 0.89 2.08 0.038 + 42. BD ( 1) C 6- C 7 99. RY ( 1) C 5 2.50 2.07 0.064 + 42. BD ( 1) C 6- C 7 111. RY ( 1) O 8 0.73 2.34 0.037 + 43. BD ( 1) C 6- O 8 56. BD*( 1) C 2- C 7 1.12 1.54 0.037 + 43. BD ( 1) C 6- O 8 61. BD*( 1) C 4- C 5 1.01 1.54 0.035 + 43. BD ( 1) C 6- O 8 71. BD*( 1) C 9- H 15 0.77 1.41 0.029 + 43. BD ( 1) C 6- O 8 120. RY ( 1) C 9 1.19 1.88 0.042 + 44. BD ( 1) C 7- H 14 54. BD*( 1)Br 1- C 2 0.92 0.76 0.024 + 44. BD ( 1) C 7- H 14 55. BD*( 1) C 2- C 3 2.63 1.23 0.051 + 44. BD ( 1) C 7- H 14 56. BD*( 1) C 2- C 7 1.26 1.25 0.035 + 44. BD ( 1) C 7- H 14 63. BD*( 1) C 5- C 6 3.11 1.23 0.055 + 44. BD ( 1) C 7- H 14 66. BD*( 1) C 6- C 7 0.95 1.23 0.031 + 44. BD ( 1) C 7- H 14 67. BD*( 1) C 6- O 8 2.27 1.01 0.043 + 44. BD ( 1) C 7- H 14 88. RY ( 2) C 2 1.66 1.94 0.051 + 44. BD ( 1) C 7- H 14 104. RY ( 2) C 6 1.07 1.91 0.040 + 45. BD ( 1) O 8- C 9 66. BD*( 1) C 6- C 7 2.50 1.46 0.054 + 45. BD ( 1) O 8- C 9 75. BD*( 1) C 10- H 18 1.06 1.32 0.033 + 45. BD ( 1) O 8- C 9 103. RY ( 1) C 6 1.44 2.09 0.049 + 46. BD ( 1) C 9- C 10 71. BD*( 1) C 9- H 15 0.66 1.19 0.025 + 46. BD ( 1) C 9- C 10 73. BD*( 1) C 10- C 11 0.73 1.09 0.025 + 46. BD ( 1) C 9- C 10 75. BD*( 1) C 10- H 18 0.66 1.17 0.025 + 46. BD ( 1) C 9- C 10 77. BD*( 1) C 11- H 20 1.43 1.17 0.037 + 46. BD ( 1) C 9- C 10 104. RY ( 2) C 6 0.61 1.98 0.031 + 46. BD ( 1) C 9- C 10 129. RY ( 2) C 11 0.89 1.72 0.035 + 47. BD ( 1) C 9- H 15 67. BD*( 1) C 6- O 8 1.78 1.03 0.038 + 47. BD ( 1) C 9- H 15 73. BD*( 1) C 10- C 11 2.21 1.03 0.043 + 47. BD ( 1) C 9- H 15 111. RY ( 1) O 8 0.55 2.22 0.031 + 48. BD ( 1) C 9- H 16 74. BD*( 1) C 10- H 17 2.08 1.11 0.043 + 49. BD ( 1) C 10- C 11 61. BD*( 1) C 4- C 5 1.96 1.30 0.045 + 49. BD ( 1) C 10- C 11 65. BD*( 1) C 5- C 11 0.97 1.12 0.029 + 49. BD ( 1) C 10- C 11 70. BD*( 1) C 9- C 10 0.61 1.06 0.023 + 49. BD ( 1) C 10- C 11 71. BD*( 1) C 9- H 15 1.42 1.16 0.036 + 49. BD ( 1) C 10- C 11 74. BD*( 1) C 10- H 17 0.57 1.15 0.023 + 49. BD ( 1) C 10- C 11 75. BD*( 1) C 10- H 18 0.67 1.15 0.025 + 49. BD ( 1) C 10- C 11 76. BD*( 1) C 11- H 19 0.59 1.14 0.023 + 49. BD ( 1) C 10- C 11 77. BD*( 1) C 11- H 20 0.74 1.15 0.026 + 49. BD ( 1) C 10- C 11 99. RY ( 1) C 5 0.68 1.98 0.033 + 49. BD ( 1) C 10- C 11 121. RY ( 2) C 9 0.78 1.72 0.033 + 50. BD ( 1) C 10- H 17 69. BD*( 1) O 8- C 9 1.20 0.90 0.029 + 50. BD ( 1) C 10- H 17 72. BD*( 1) C 9- H 16 2.29 1.07 0.044 + 50. BD ( 1) C 10- H 17 76. BD*( 1) C 11- H 19 2.03 1.08 0.042 + 50. BD ( 1) C 10- H 17 120. RY ( 1) C 9 0.53 1.58 0.026 + 51. BD ( 1) C 10- H 18 65. BD*( 1) C 5- C 11 2.12 1.07 0.043 + 51. BD ( 1) C 10- H 18 69. BD*( 1) O 8- C 9 4.93 0.91 0.060 + 51. BD ( 1) C 10- H 18 130. RY ( 3) C 11 0.52 1.57 0.026 + 52. BD ( 1) C 11- H 19 64. BD*( 2) C 5- C 6 5.49 0.62 0.052 + 52. BD ( 1) C 11- H 19 65. BD*( 1) C 5- C 11 0.53 1.06 0.021 + 52. BD ( 1) C 11- H 19 74. BD*( 1) C 10- H 17 2.16 1.09 0.043 + 52. BD ( 1) C 11- H 19 101. RY ( 3) C 5 0.87 1.58 0.033 + 53. BD ( 1) C 11- H 20 63. BD*( 1) C 5- C 6 1.99 1.22 0.044 + 53. BD ( 1) C 11- H 20 64. BD*( 2) C 5- C 6 2.83 0.63 0.038 + 53. BD ( 1) C 11- H 20 65. BD*( 1) C 5- C 11 0.64 1.06 0.023 + 53. BD ( 1) C 11- H 20 70. BD*( 1) C 9- C 10 2.25 1.00 0.042 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H9OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.24870 + 2. CR ( 2)Br 1 2.00000 -451.44014 + 3. CR ( 3)Br 1 1.99999 -79.90854 + 4. CR ( 4)Br 1 2.00000 -7.16348 + 5. CR ( 5)Br 1 1.99999 -55.66626 + 6. CR ( 6)Br 1 2.00000 -7.15035 + 7. CR ( 7)Br 1 1.99999 -55.66301 + 8. CR ( 8)Br 1 2.00000 -7.14971 + 9. CR ( 9)Br 1 2.00000 -55.66280 + 10. CR (10)Br 1 1.99964 -2.76531 + 11. CR (11)Br 1 1.99988 -2.76484 + 12. CR (12)Br 1 1.99999 -2.75455 + 13. CR (13)Br 1 1.99947 -2.76546 80(g) + 14. CR (14)Br 1 1.99980 -2.75789 + 15. CR ( 1) C 2 1.99988 -10.28770 + 16. CR ( 1) C 3 1.99986 -10.23537 + 17. CR ( 1) C 4 1.99985 -10.24070 + 18. CR ( 1) C 5 1.99990 -10.24597 + 19. CR ( 1) C 6 1.99986 -10.29961 + 20. CR ( 1) C 7 1.99985 -10.23546 + 21. CR ( 1) O 8 1.99985 -19.18066 113(g) + 22. CR ( 1) C 9 1.99977 -10.28998 + 23. CR ( 1) C 10 1.99977 -10.24154 + 24. CR ( 1) C 11 1.99975 -10.24477 + 25. LP ( 1)Br 1 1.99729 -0.75111 88(v) + 26. LP ( 2)Br 1 1.98228 -0.35496 56(v),55(v),87(v) + 27. LP ( 3)Br 1 1.94614 -0.35042 57(v) + 28. LP ( 1) O 8 1.96637 -0.57315 63(v),103(v),70(v),71(v) + 66(v),121(v),120(v) + 29. LP ( 2) O 8 1.84023 -0.36743 64(v),72(v),70(v),71(v) + 57(r) + 30. BD ( 1)Br 1- C 2 1.98718 -0.62378 107(v),66(v),91(v),58(v) + 31. BD ( 1) C 2- C 3 1.98010 -0.71127 56(g),58(g),96(v),60(g) + 68(v),62(v),107(v),108(v) + 95(v) + 32. BD ( 1) C 2- C 7 1.97762 -0.71724 55(g),67(v),103(v),66(g) + 68(g),60(v),91(v),92(v) + 33. BD ( 2) C 2- C 7 1.72213 -0.32931 64(v),59(v),78(v),93(v) + 34. BD ( 1) C 3- C 4 1.97344 -0.69000 54(v),61(g),55(g),65(v) + 100(v),87(v),60(g),62(g) + 88(v) + 35. BD ( 2) C 3- C 4 1.69401 -0.31179 57(v),64(v),101(v),89(v) + 36. BD ( 1) C 3- H 12 1.98221 -0.57119 61(v),56(v),88(v),95(v) + 58(g),55(g),54(v) + 37. BD ( 1) C 4- C 5 1.97110 -0.68872 67(v),63(g),58(g),65(g) + 92(v),104(v),60(v),62(g) + 128(v),73(v) + 38. BD ( 1) C 4- H 13 1.98162 -0.57161 63(v),55(v),91(v),61(g) + 58(g),100(v),99(v),65(v) + 39. BD ( 1) C 5- C 6 1.97489 -0.70797 66(g),61(g),65(g),108(v) + 62(v),68(v),95(v),96(v) + 128(v),107(v) + 40. BD ( 2) C 5- C 6 1.64223 -0.31432 59(v),57(v),76(v),77(v) + 98(v),110(v),64(g) + 41. BD ( 1) C 5- C 11 1.97633 -0.63098 61(g),95(v),63(g),66(v) + 58(v),75(v),103(v),73(g) + 77(g),124(v),67(v),76(g) + 104(v) + 42. BD ( 1) C 6- C 7 1.97100 -0.70425 63(g),54(v),56(g),99(v) + 65(v),87(v),68(g),69(v) + 88(v),111(v) + 43. BD ( 1) C 6- O 8 1.99135 -0.86268 120(v),56(v),61(v),71(v) + 44. BD ( 1) C 7- H 14 1.97829 -0.56915 63(v),55(v),67(v),88(v) + 56(g),104(v),66(g),54(v) + 45. BD ( 1) O 8- C 9 1.99012 -0.79581 66(v),103(v),75(v) + 46. BD ( 1) C 9- C 10 1.99066 -0.64252 77(v),129(v),73(g),75(g) + 71(g),104(r) + 47. BD ( 1) C 9- H 15 1.98821 -0.58648 73(v),67(v),111(v) + 48. BD ( 1) C 9- H 16 1.99071 -0.58537 74(v) + 49. BD ( 1) C 10- C 11 1.98513 -0.61904 61(v),71(v),65(g),121(v) + 77(g),99(v),75(g),70(g) + 76(g),74(g) + 50. BD ( 1) C 10- H 17 1.98403 -0.56040 72(v),76(v),69(v),120(v) + 51. BD ( 1) C 10- H 18 1.98093 -0.56685 69(v),65(v),130(v) + 52. BD ( 1) C 11- H 19 1.97701 -0.55785 64(v),74(v),101(v),65(g) + 53. BD ( 1) C 11- H 20 1.98055 -0.56018 64(v),70(v),63(v),65(g) + ------ non-Lewis ---------------------------------- + 54. BD*( 1)Br 1- C 2 0.02525 0.18781 + 55. BD*( 1) C 2- C 3 0.02219 0.66188 + 56. BD*( 1) C 2- C 7 0.02061 0.67628 + 57. BD*( 2) C 2- C 7 0.38835 0.05845 + 58. BD*( 1) C 3- C 4 0.01543 0.68503 + 59. BD*( 2) C 3- C 4 0.33987 0.07582 + 60. BD*( 1) C 3- H 12 0.01123 0.58470 + 61. BD*( 1) C 4- C 5 0.02106 0.68125 + 62. BD*( 1) C 4- H 13 0.01142 0.57004 + 63. BD*( 1) C 5- C 6 0.03245 0.65865 + 64. BD*( 2) C 5- C 6 0.40502 0.06683 + 65. BD*( 1) C 5- C 11 0.02075 0.50262 + 66. BD*( 1) C 6- C 7 0.02260 0.66304 + 67. BD*( 1) C 6- O 8 0.02348 0.43957 + 68. BD*( 1) C 7- H 14 0.01135 0.58432 + 69. BD*( 1) O 8- C 9 0.01880 0.34095 + 70. BD*( 1) C 9- C 10 0.02305 0.44291 + 71. BD*( 1) C 9- H 15 0.01074 0.54274 + 72. BD*( 1) C 9- H 16 0.02195 0.51422 + 73. BD*( 1) C 10- C 11 0.01158 0.44789 + 74. BD*( 1) C 10- H 17 0.01100 0.52825 + 75. BD*( 1) C 10- H 18 0.00928 0.52869 + 76. BD*( 1) C 11- H 19 0.01286 0.51987 + 77. BD*( 1) C 11- H 20 0.00941 0.53063 + 78. RY ( 1)Br 1 0.00203 0.68929 + 79. RY ( 2)Br 1 0.00096 0.75307 + 80. RY ( 3)Br 1 0.00061 1.12149 + 81. RY ( 4)Br 1 0.00026 0.82829 + 82. RY ( 5)Br 1 0.00010 0.94379 + 83. RY ( 6)Br 1 0.00006 0.65550 + 84. RY ( 7)Br 1 0.00003 0.68115 + 85. RY ( 8)Br 1 0.00002 0.77496 + 86. RY ( 9)Br 1 0.00001 0.72441 + 87. RY ( 1) C 2 0.00643 1.09634 + 88. RY ( 2) C 2 0.00500 1.37133 + 89. RY ( 3) C 2 0.00076 0.95464 + 90. RY ( 4) C 2 0.00032 0.71880 + 91. RY ( 1) C 3 0.00524 1.34854 + 92. RY ( 2) C 3 0.00347 1.03556 + 93. RY ( 3) C 3 0.00041 0.93540 + 94. RY ( 4) C 3 0.00039 0.73930 + 95. RY ( 1) C 4 0.00504 1.38916 + 96. RY ( 2) C 4 0.00321 1.04320 + 97. RY ( 3) C 4 0.00038 0.74611 + 98. RY ( 4) C 4 0.00016 0.94483 + 99. RY ( 1) C 5 0.00460 1.36185 + 100. RY ( 2) C 5 0.00297 1.42665 + 101. RY ( 3) C 5 0.00138 1.02151 + 102. RY ( 4) C 5 0.00060 0.79853 + 103. RY ( 1) C 6 0.00703 1.29355 + 104. RY ( 2) C 6 0.00425 1.33936 + 105. RY ( 3) C 6 0.00094 0.80078 + 106. RY ( 4) C 6 0.00066 0.97106 + 107. RY ( 1) C 7 0.00444 1.35687 + 108. RY ( 2) C 7 0.00410 1.04119 + 109. RY ( 3) C 7 0.00061 0.79146 + 110. RY ( 4) C 7 0.00048 0.86867 + 111. RY ( 1) O 8 0.00189 1.63196 + 112. RY ( 2) O 8 0.00106 1.73419 + 113. RY ( 3) O 8 0.00039 2.10904 + 114. RY ( 4) O 8 0.00030 2.30752 + 115. RY ( 5) O 8 0.00027 2.08365 + 116. RY ( 6) O 8 0.00006 2.02802 + 117. RY ( 7) O 8 0.00003 2.22014 + 118. RY ( 8) O 8 0.00002 1.98473 + 119. RY ( 9) O 8 0.00001 1.94464 + 120. RY ( 1) C 9 0.00273 1.01806 + 121. RY ( 2) C 9 0.00222 1.09923 + 122. RY ( 3) C 9 0.00091 0.98915 + 123. RY ( 4) C 9 0.00032 1.02807 + 124. RY ( 1) C 10 0.00221 1.18558 + 125. RY ( 2) C 10 0.00074 1.02289 + 126. RY ( 3) C 10 0.00062 0.95411 + 127. RY ( 4) C 10 0.00027 1.11348 + 128. RY ( 1) C 11 0.00300 1.10089 + 129. RY ( 2) C 11 0.00153 1.07375 + 130. RY ( 3) C 11 0.00093 1.00029 + 131. RY ( 4) C 11 0.00029 1.16059 + 132. RY ( 1) H 12 0.00115 0.62105 + 133. RY ( 1) H 13 0.00084 0.63068 + 134. RY ( 1) H 14 0.00189 0.63276 + 135. RY ( 1) H 15 0.00099 0.59031 + 136. RY ( 1) H 16 0.00203 0.61942 + 137. RY ( 1) H 17 0.00234 0.63088 + 138. RY ( 1) H 18 0.00130 0.61497 + 139. RY ( 1) H 19 0.00143 0.62940 + 140. RY ( 1) H 20 0.00125 0.62830 + ------------------------------- + Total Lewis 104.40027 ( 98.4908%) + Valence non-Lewis 1.49975 ( 1.4149%) + Rydberg non-Lewis 0.09998 ( 0.0943%) + ------------------------------- + Total unit 1 106.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 8 2 END + BOND S 1 2 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 13 D 5 6 S 5 11 S 6 7 S 6 8 + S 7 14 S 8 9 S 9 10 S 9 15 S 9 16 S 10 11 S 10 17 S 10 18 S 11 19 + S 11 20 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.24870 1. CR ( 1)Br 1 + 2. 2.00000 -451.44014 2. CR ( 2)Br 1 + 3. 2.00000 -7.16348 4. CR ( 4)Br 1 + 4. 2.00000 -7.15035 6. CR ( 6)Br 1 + 5. 2.00000 -7.14971 8. CR ( 8)Br 1 + 6. 2.00000 -55.66280 9. CR ( 9)Br 1 + 7. 1.99999 -55.66301 7. CR ( 7)Br 1 + 8. 1.99999 -79.90854 3. CR ( 3)Br 1 + 9. 1.99999 -2.75455 12. CR (12)Br 1 + 10. 1.99999 -55.66626 5. CR ( 5)Br 1 + 11. 1.99990 -10.24597 18. CR ( 1) C 5 + 12. 1.99988 -10.28770 15. CR ( 1) C 2 + 13. 1.99988 -2.76484 11. CR (11)Br 1 + 14. 1.99986 -10.23537 16. CR ( 1) C 3 + 15. 1.99986 -10.29961 19. CR ( 1) C 6 + 16. 1.99985 -19.18066 21. CR ( 1) O 8 + 17. 1.99985 -10.24070 17. CR ( 1) C 4 + 18. 1.99985 -10.23546 20. CR ( 1) C 7 + 19. 1.99980 -2.75789 14. CR (14)Br 1 + 20. 1.99977 -10.24154 23. CR ( 1) C 10 + 21. 1.99977 -10.28998 22. CR ( 1) C 9 + 22. 1.99975 -10.24477 24. CR ( 1) C 11 + 23. 1.99964 -2.76531 10. CR (10)Br 1 + 24. 1.99947 -2.76546 13. CR (13)Br 1 + 25. 1.99729 -0.75111 25. LP ( 1)Br 1 + 26. 1.99135 -0.86268 43. BD ( 1) C 6- O 8 + 27. 1.99071 -0.58537 48. BD ( 1) C 9- H 16 + 28. 1.99066 -0.64252 46. BD ( 1) C 9- C 10 + 29. 1.99012 -0.79581 45. BD ( 1) O 8- C 9 + 30. 1.98821 -0.58648 47. BD ( 1) C 9- H 15 + 31. 1.98718 -0.62378 30. BD ( 1)Br 1- C 2 + 32. 1.98513 -0.61904 49. BD ( 1) C 10- C 11 + 33. 1.98403 -0.56040 50. BD ( 1) C 10- H 17 + 34. 1.98228 -0.35496 26. LP ( 2)Br 1 + 35. 1.98221 -0.57119 36. BD ( 1) C 3- H 12 + 36. 1.98162 -0.57161 38. BD ( 1) C 4- H 13 + 37. 1.98093 -0.56685 51. BD ( 1) C 10- H 18 + 38. 1.98055 -0.56018 53. BD ( 1) C 11- H 20 + 39. 1.98010 -0.71127 31. BD ( 1) C 2- C 3 + 40. 1.97829 -0.56915 44. BD ( 1) C 7- H 14 + 41. 1.97762 -0.71724 32. BD ( 1) C 2- C 7 + 42. 1.97701 -0.55785 52. BD ( 1) C 11- H 19 + 43. 1.97633 -0.63098 41. BD ( 1) C 5- C 11 + 44. 1.97489 -0.70797 39. BD ( 1) C 5- C 6 + 45. 1.97344 -0.69000 34. BD ( 1) C 3- C 4 + 46. 1.97110 -0.68872 37. BD ( 1) C 4- C 5 + 47. 1.97100 -0.70425 42. BD ( 1) C 6- C 7 + 48. 1.96637 -0.57315 28. LP ( 1) O 8 + 49. 1.94614 -0.35042 27. LP ( 3)Br 1 + 50. 1.84023 -0.36743 29. LP ( 2) O 8 + 51. 1.72213 -0.32931 33. BD ( 2) C 2- C 7 + 52. 1.69401 -0.31179 35. BD ( 2) C 3- C 4 + 53. 1.64223 -0.31432 40. BD ( 2) C 5- C 6 + 54. 0.40502 0.06683 64. BD*( 2) C 5- C 6 + 55. 0.38835 0.05845 57. BD*( 2) C 2- C 7 + 56. 0.33987 0.07582 59. BD*( 2) C 3- C 4 + 57. 0.03245 0.65865 63. BD*( 1) C 5- C 6 + 58. 0.02525 0.18781 54. BD*( 1)Br 1- C 2 + 59. 0.02348 0.43957 67. BD*( 1) C 6- O 8 + 60. 0.02305 0.44291 70. BD*( 1) C 9- C 10 + 61. 0.02260 0.66304 66. BD*( 1) C 6- C 7 + 62. 0.02219 0.66188 55. BD*( 1) C 2- C 3 + 63. 0.02195 0.51422 72. BD*( 1) C 9- H 16 + 64. 0.02106 0.68125 61. BD*( 1) C 4- C 5 + 65. 0.02075 0.50262 65. BD*( 1) C 5- C 11 + 66. 0.02061 0.67628 56. BD*( 1) C 2- C 7 + 67. 0.01880 0.34095 69. BD*( 1) O 8- C 9 + 68. 0.01543 0.68503 58. BD*( 1) C 3- C 4 + 69. 0.01286 0.51987 76. BD*( 1) C 11- H 19 + 70. 0.01158 0.44789 73. BD*( 1) C 10- C 11 + 71. 0.01142 0.57004 62. BD*( 1) C 4- H 13 + 72. 0.01135 0.58432 68. BD*( 1) C 7- H 14 + 73. 0.01123 0.58470 60. BD*( 1) C 3- H 12 + 74. 0.01100 0.52825 74. BD*( 1) C 10- H 17 + 75. 0.01074 0.54274 71. BD*( 1) C 9- H 15 + 76. 0.00941 0.53063 77. BD*( 1) C 11- H 20 + 77. 0.00928 0.52869 75. BD*( 1) C 10- H 18 + 78. 0.00703 1.29355 103. RY ( 1) C 6 + 79. 0.00643 1.09634 87. RY ( 1) C 2 + 80. 0.00524 1.34854 91. RY ( 1) C 3 + 81. 0.00504 1.38916 95. RY ( 1) C 4 + 82. 0.00500 1.37133 88. RY ( 2) C 2 + 83. 0.00460 1.36185 99. RY ( 1) C 5 + 84. 0.00444 1.35687 107. RY ( 1) C 7 + 85. 0.00425 1.33936 104. RY ( 2) C 6 + 86. 0.00410 1.04119 108. RY ( 2) C 7 + 87. 0.00347 1.03556 92. RY ( 2) C 3 + 88. 0.00321 1.04320 96. RY ( 2) C 4 + 89. 0.00300 1.10089 128. RY ( 1) C 11 + 90. 0.00297 1.42665 100. RY ( 2) C 5 + 91. 0.00273 1.01806 120. RY ( 1) C 9 + 92. 0.00234 0.63088 137. RY ( 1) H 17 + 93. 0.00222 1.09923 121. RY ( 2) C 9 + 94. 0.00221 1.18558 124. RY ( 1) C 10 + 95. 0.00203 0.68929 78. RY ( 1)Br 1 + 96. 0.00203 0.61942 136. RY ( 1) H 16 + 97. 0.00189 0.63276 134. RY ( 1) H 14 + 98. 0.00189 1.63196 111. RY ( 1) O 8 + 99. 0.00153 1.07375 129. RY ( 2) C 11 + 100. 0.00143 0.62940 139. RY ( 1) H 19 + 101. 0.00138 1.02151 101. RY ( 3) C 5 + 102. 0.00130 0.61497 138. RY ( 1) H 18 + 103. 0.00125 0.62830 140. RY ( 1) H 20 + 104. 0.00115 0.62105 132. RY ( 1) H 12 + 105. 0.00106 1.73419 112. RY ( 2) O 8 + 106. 0.00099 0.59031 135. RY ( 1) H 15 + 107. 0.00096 0.75307 79. RY ( 2)Br 1 + 108. 0.00094 0.80078 105. RY ( 3) C 6 + 109. 0.00093 1.00029 130. RY ( 3) C 11 + 110. 0.00091 0.98915 122. RY ( 3) C 9 + 111. 0.00084 0.63068 133. RY ( 1) H 13 + 112. 0.00076 0.95464 89. RY ( 3) C 2 + 113. 0.00074 1.02289 125. RY ( 2) C 10 + 114. 0.00066 0.97106 106. RY ( 4) C 6 + 115. 0.00062 0.95411 126. RY ( 3) C 10 + 116. 0.00061 0.79146 109. RY ( 3) C 7 + 117. 0.00061 1.12149 80. RY ( 3)Br 1 + 118. 0.00060 0.79853 102. RY ( 4) C 5 + 119. 0.00048 0.86867 110. RY ( 4) C 7 + 120. 0.00041 0.93540 93. RY ( 3) C 3 + 121. 0.00039 0.73930 94. RY ( 4) C 3 + 122. 0.00039 2.10904 113. RY ( 3) O 8 + 123. 0.00038 0.74611 97. RY ( 3) C 4 + 124. 0.00032 0.71880 90. RY ( 4) C 2 + 125. 0.00032 1.02807 123. RY ( 4) C 9 + 126. 0.00030 2.30752 114. RY ( 4) O 8 + 127. 0.00029 1.16059 131. RY ( 4) C 11 + 128. 0.00027 1.11348 127. RY ( 4) C 10 + 129. 0.00027 2.08365 115. RY ( 5) O 8 + 130. 0.00026 0.82829 81. RY ( 4)Br 1 + 131. 0.00016 0.94483 98. RY ( 4) C 4 + 132. 0.00010 0.94379 82. RY ( 5)Br 1 + 133. 0.00006 0.65550 83. RY ( 6)Br 1 + 134. 0.00006 2.02802 116. RY ( 6) O 8 + 135. 0.00003 2.22014 117. RY ( 7) O 8 + 136. 0.00003 0.68115 84. RY ( 7)Br 1 + 137. 0.00002 0.77496 85. RY ( 8)Br 1 + 138. 0.00002 1.98473 118. RY ( 8) O 8 + 139. 0.00001 0.72441 86. RY ( 9)Br 1 + 140. 0.00001 1.94464 119. RY ( 9) O 8 + + NBO analysis completed in 0.57 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 621700 words (4.74 MB) + Maximum scratch memory used by G16NBO was 38716 words (0.30 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-803299.EUF" + Read unf file /home/rpaton/opt/midi/Gau-803299.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr43_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 140 NBsUse= 140 ICharg= 0 Multip= 1 NE= 106 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 140 LenBuf= 2048 NRI=1 N= 140 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 19600 LenBuf= 2048 NRI=1 N= 140 140 + Store file 10524 Len= 19600. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -2983.04828243 dipole= -1.310423391784 0.385910385331 0.122788063149 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H9Br1O1\RPATON\25-Sep-2024\0\\# pop + =(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr43_wb97xd_popncreated + by GaussianPrep\\0,1\Br,0,3.010998,-0.253824,-0.026206\C,0,1.165755,0 + .191885,0.010067\C,0,0.780577,1.527393,0.064852\C,0,-0.574558,1.828808 + ,0.083243\C,0,-1.552916,0.838248,0.05337\C,0,-1.137064,-0.498279,0.013 + 384\C,0,0.222598,-0.818601,-0.015674\O,0,-1.995531,-1.56799,-0.034957\ + C,0,-3.359436,-1.263836,0.314438\C,0,-3.855655,-0.016587,-0.421344\C,0 + ,-3.024383,1.190352,0.045709\H,0,1.52691,2.314348,0.086666\H,0,-0.8857 + 24,2.87188,0.11245\H,0,0.507549,-1.863978,-0.053963\H,0,-3.92469,-2.15 + 6683,0.033023\H,0,-3.435935,-1.121299,1.404444\H,0,-3.731398,-0.171277 + ,-1.501091\H,0,-4.921919,0.140424,-0.218845\H,0,-3.346346,1.485185,1.0 + 56704\H,0,-3.198649,2.052865,-0.610801\\Version=ES64L-G16RevC.01\State + =1-A\HF=-2983.0482824\RMSD=9.912e-09\Dipole=-1.3104234,0.3859104,0.122 + 7881\Quadrupole=4.86644,-0.2685993,-4.5978408,-0.0830106,-0.8510438,-0 + .1706864\PG=C01 [X(C9H9Br1O1)]\\@ + The archive entry for this job was punched. + + + FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE + + -- ROBERT FROST + Job cpu time: 0 days 0 hours 3 minutes 24.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 8.8 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:37:49 2024. diff --git a/tests/arbr12/midi/fukui/arbr47_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr47_wb97xd_popn.log new file mode 100644 index 0000000..e1419e1 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr47_wb97xd_popn.log @@ -0,0 +1,2367 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr47_wb97xd_popn.com + Output=popn/arbr47_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-804337.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 804338. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr47_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr47_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -4.10992 -1.63072 0.58599 + C -3.29858 -0.84432 0.14496 + C -3.44283 0.66077 0.40329 + O -2.51803 1.47764 -0.33201 + C -1.21234 1.04117 -0.20859 + C -0.20138 1.96928 0.00479 + C 1.11798 1.54028 0.09029 + C 1.40915 0.18607 -0.02821 + Br 3.20646 -0.40689 0.11013 + C 0.39717 -0.74077 -0.25096 + C -0.91954 -0.3147 -0.35813 + C -2.07079 -1.23234 -0.6735 + H -4.44487 0.97875 0.09766 + H -3.33552 0.83341 1.48677 + H -0.4626 3.01779 0.10476 + H 1.9169 2.25531 0.2592 + H 0.63809 -1.79541 -0.35569 + H -1.84491 -2.28655 -0.48374 + H -2.34275 -1.13006 -1.73891 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -4.109919 -1.630722 0.585986 + 2 6 0 -3.298579 -0.844315 0.144959 + 3 6 0 -3.442827 0.660766 0.403285 + 4 8 0 -2.518027 1.477641 -0.332009 + 5 6 0 -1.212342 1.041167 -0.208586 + 6 6 0 -0.201379 1.969279 0.004793 + 7 6 0 1.117978 1.540279 0.090290 + 8 6 0 1.409152 0.186066 -0.028205 + 9 35 0 3.206462 -0.406892 0.110128 + 10 6 0 0.397170 -0.740770 -0.250961 + 11 6 0 -0.919538 -0.314696 -0.358131 + 12 6 0 -2.070795 -1.232337 -0.673500 + 13 1 0 -4.444867 0.978749 0.097656 + 14 1 0 -3.335515 0.833408 1.486767 + 15 1 0 -0.462596 3.017789 0.104758 + 16 1 0 1.916902 2.255313 0.259203 + 17 1 0 0.638091 -1.795408 -0.355692 + 18 1 0 -1.844914 -2.286553 -0.483742 + 19 1 0 -2.342752 -1.130055 -1.738911 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.212936 0.000000 + 3 C 2.393597 1.533887 0.000000 + 4 O 3.610922 2.495644 1.436383 0.000000 + 5 C 4.020732 2.834153 2.343961 1.382229 0.000000 + 6 C 5.345510 4.186718 3.518236 2.392071 1.388873 + 7 C 6.134482 5.019487 4.655368 3.660982 2.401839 + 8 C 5.842781 4.822282 4.894203 4.145262 2.763325 + 9 Br 7.433279 6.519824 6.740837 6.042907 4.660931 + 10 C 4.669727 3.718338 4.139797 3.664190 2.401588 + 11 C 3.577962 2.488661 2.810386 2.401733 1.395157 + 12 C 2.429618 1.525742 2.574058 2.767781 2.474249 + 13 H 2.675817 2.154014 1.094809 2.036226 3.247599 + 14 H 2.735515 2.148620 1.102386 2.095535 2.724931 + 15 H 5.928170 4.791687 3.811358 2.605306 2.137133 + 16 H 7.178484 6.068112 5.593750 4.541244 3.388974 + 17 H 4.843292 4.080760 4.823145 4.546921 3.389971 + 18 H 2.589340 2.142068 3.467972 3.826913 3.398467 + 19 H 2.962886 2.131717 3.001035 2.968194 2.886854 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.389983 0.000000 + 8 C 2.403070 1.390222 0.000000 + 9 Br 4.155799 2.855457 1.897646 0.000000 + 10 C 2.787120 2.416444 1.390235 2.852014 0.000000 + 11 C 2.421571 2.791681 2.404664 4.153510 1.388072 + 12 C 3.768971 4.294071 3.812913 5.398599 2.551672 + 13 H 4.358551 5.591119 5.908784 7.775795 5.150107 + 14 H 3.648186 4.720531 5.022555 6.799334 4.408024 + 15 H 1.085173 2.163668 3.397024 5.019009 3.872015 + 16 H 2.152592 1.085396 2.149929 2.961845 3.397994 + 17 H 3.873955 3.399412 2.151284 2.956602 1.086864 + 18 H 4.588244 4.873693 4.112214 5.422380 2.733235 + 19 H 4.151127 4.738493 4.328449 5.893699 3.142087 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.505628 0.000000 + 13 H 3.782682 3.334637 0.000000 + 14 H 3.249421 3.245547 1.783652 0.000000 + 15 H 3.395367 4.610375 4.473949 3.864600 0.000000 + 16 H 3.877040 5.379160 6.490595 5.578227 2.503444 + 17 H 2.149121 2.784980 5.808436 5.108314 4.958870 + 18 H 2.181816 1.094715 4.214259 3.979818 5.513001 + 19 H 2.144039 1.104320 3.498417 3.904582 4.913116 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.292062 0.000000 + 18 H 5.944054 2.534351 0.000000 + 19 H 5.796363 3.352822 1.777858 0.000000 + Stoichiometry C9H7BrO2 + Framework group C1[X(C9H7BrO2)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 4.109919 -1.630722 -0.585986 + 2 6 0 3.298579 -0.844315 -0.144959 + 3 6 0 3.442827 0.660766 -0.403285 + 4 8 0 2.518027 1.477641 0.332009 + 5 6 0 1.212342 1.041167 0.208586 + 6 6 0 0.201379 1.969279 -0.004793 + 7 6 0 -1.117978 1.540279 -0.090290 + 8 6 0 -1.409152 0.186066 0.028205 + 9 35 0 -3.206462 -0.406892 -0.110128 + 10 6 0 -0.397170 -0.740770 0.250961 + 11 6 0 0.919538 -0.314696 0.358131 + 12 6 0 2.070795 -1.232337 0.673500 + 13 1 0 4.444867 0.978749 -0.097656 + 14 1 0 3.335515 0.833408 -1.486767 + 15 1 0 0.462596 3.017789 -0.104758 + 16 1 0 -1.916902 2.255313 -0.259203 + 17 1 0 -0.638091 -1.795408 0.355692 + 18 1 0 1.844914 -2.286553 0.483742 + 19 1 0 2.342752 -1.130055 1.738911 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.8803317 0.3084309 0.2719014 + Standard basis: MIDIx (5D, 7F) + There are 154 symmetry adapted cartesian basis functions of A symmetry. + There are 150 symmetry adapted basis functions of A symmetry. + 150 basis functions, 261 primitive gaussians, 154 cartesian basis functions + 56 alpha electrons 56 beta electrons + nuclear repulsion energy 905.5555691979 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 905.5444915996 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 150 RedAO= T EigKep= 1.05D-03 NBF= 150 + NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3056.61094956 A.U. after 16 cycles + NFock= 16 Conv=0.93D-08 -V/T= 2.0025 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14942 -62.58329 -56.17230 -56.16801 -56.16786 + Alpha occ. eigenvalues -- -19.19396 -19.15943 -10.34061 -10.30964 -10.30494 + Alpha occ. eigenvalues -- -10.29754 -10.26710 -10.26182 -10.25978 -10.25768 + Alpha occ. eigenvalues -- -10.25217 -8.89168 -6.67657 -6.66216 -6.66208 + Alpha occ. eigenvalues -- -2.77965 -2.77467 -2.77444 -2.76263 -2.76258 + Alpha occ. eigenvalues -- -1.18184 -1.16236 -1.00015 -0.92757 -0.90898 + Alpha occ. eigenvalues -- -0.85945 -0.84524 -0.79567 -0.72890 -0.71254 + Alpha occ. eigenvalues -- -0.64831 -0.62888 -0.59943 -0.59563 -0.55911 + Alpha occ. eigenvalues -- -0.55443 -0.54077 -0.53100 -0.51892 -0.50324 + Alpha occ. eigenvalues -- -0.49432 -0.47921 -0.45857 -0.45429 -0.42995 + Alpha occ. eigenvalues -- -0.41415 -0.37344 -0.36586 -0.35100 -0.32636 + Alpha occ. eigenvalues -- -0.30412 + Alpha virt. eigenvalues -- 0.04367 0.05879 0.06276 0.08742 0.17231 + Alpha virt. eigenvalues -- 0.19531 0.20223 0.20730 0.22048 0.23826 + Alpha virt. eigenvalues -- 0.24251 0.25561 0.26033 0.30173 0.30649 + Alpha virt. eigenvalues -- 0.34871 0.38405 0.38933 0.41314 0.42756 + Alpha virt. eigenvalues -- 0.45455 0.48056 0.53635 0.56126 0.57807 + Alpha virt. eigenvalues -- 0.59117 0.61568 0.64087 0.64281 0.64793 + Alpha virt. eigenvalues -- 0.66575 0.67206 0.69202 0.71693 0.71813 + Alpha virt. eigenvalues -- 0.73154 0.75028 0.76264 0.78150 0.81589 + Alpha virt. eigenvalues -- 0.84021 0.84750 0.85382 0.86147 0.91445 + Alpha virt. eigenvalues -- 0.92002 0.93886 0.94475 0.95594 0.96528 + Alpha virt. eigenvalues -- 0.97728 0.98316 0.99289 1.00326 1.00644 + Alpha virt. eigenvalues -- 1.01684 1.01999 1.03515 1.03939 1.07125 + Alpha virt. eigenvalues -- 1.09062 1.10564 1.13415 1.16415 1.20776 + Alpha virt. eigenvalues -- 1.24648 1.26599 1.29913 1.32948 1.36972 + Alpha virt. eigenvalues -- 1.39418 1.40904 1.52739 1.56809 1.57187 + Alpha virt. eigenvalues -- 1.64959 1.66731 1.70627 1.73052 1.77522 + Alpha virt. eigenvalues -- 1.85566 1.87809 1.89149 1.91092 1.91436 + Alpha virt. eigenvalues -- 1.96108 2.01676 2.05930 2.08745 2.24208 + Alpha virt. eigenvalues -- 2.25910 2.48658 2.64049 3.00422 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 8.146851 0.500409 -0.073942 0.000576 0.000037 0.000002 + 2 C 0.500409 4.689730 0.266483 -0.016269 -0.016537 -0.000324 + 3 C -0.073942 0.266483 5.176623 0.157532 -0.057720 0.001745 + 4 O 0.000576 -0.016269 0.157532 8.386568 0.273288 -0.046000 + 5 C 0.000037 -0.016537 -0.057720 0.273288 4.612461 0.518706 + 6 C 0.000002 -0.000324 0.001745 -0.046000 0.518706 4.987333 + 7 C -0.000000 0.000018 -0.000158 0.002613 -0.031826 0.455848 + 8 C -0.000000 -0.000060 0.000019 -0.000035 -0.036517 -0.039898 + 9 Br -0.000000 0.000000 -0.000000 0.000000 0.000489 0.001471 + 10 C 0.000003 0.001116 0.000165 0.002052 -0.016997 -0.019078 + 11 C 0.002622 -0.036026 0.015842 -0.062064 0.432239 -0.054103 + 12 C -0.074225 0.275312 -0.170885 0.002835 -0.026310 0.001195 + 13 H 0.003830 -0.020876 0.361109 -0.018764 0.004668 -0.000001 + 14 H 0.003887 -0.047338 0.364312 -0.019167 -0.000124 0.001544 + 15 H -0.000000 0.000035 0.000010 0.001648 -0.024746 0.390947 + 16 H 0.000000 -0.000000 0.000002 -0.000020 0.002310 -0.014319 + 17 H -0.000002 0.000027 -0.000006 -0.000020 0.001788 0.000051 + 18 H 0.006293 -0.022551 0.006976 0.000018 0.002447 -0.000051 + 19 H 0.001758 -0.028664 0.004279 0.001924 -0.003336 0.000062 + 7 8 9 10 11 12 + 1 O -0.000000 -0.000000 -0.000000 0.000003 0.002622 -0.074225 + 2 C 0.000018 -0.000060 0.000000 0.001116 -0.036026 0.275312 + 3 C -0.000158 0.000019 -0.000000 0.000165 0.015842 -0.170885 + 4 O 0.002613 -0.000035 0.000000 0.002052 -0.062064 0.002835 + 5 C -0.031826 -0.036517 0.000489 -0.016997 0.432239 -0.026310 + 6 C 0.455848 -0.039898 0.001471 -0.019078 -0.054103 0.001195 + 7 C 4.995741 0.473969 -0.036956 -0.042514 -0.031350 0.000276 + 8 C 0.473969 5.037342 0.210514 0.490497 -0.024857 0.001026 + 9 Br -0.036956 0.210514 34.927178 -0.038600 0.001970 -0.000031 + 10 C -0.042514 0.490497 -0.038600 4.917918 0.445230 -0.010285 + 11 C -0.031350 -0.024857 0.001970 0.445230 5.340823 0.182808 + 12 C 0.000276 0.001026 -0.000031 -0.010285 0.182808 5.485787 + 13 H 0.000002 0.000000 0.000000 0.000008 -0.000274 0.005239 + 14 H -0.000055 -0.000017 0.000000 -0.000000 -0.001329 0.006456 + 15 H -0.018555 0.002940 -0.000048 -0.000470 0.004895 -0.000035 + 16 H 0.389101 -0.019840 0.000688 0.002541 -0.000001 0.000005 + 17 H 0.002396 -0.016693 0.000834 0.383462 -0.013270 -0.003880 + 18 H 0.000004 0.000150 -0.000008 -0.003148 -0.020142 0.358841 + 19 H 0.000005 -0.000021 0.000001 -0.002621 -0.023324 0.361859 + 13 14 15 16 17 18 + 1 O 0.003830 0.003887 -0.000000 0.000000 -0.000002 0.006293 + 2 C -0.020876 -0.047338 0.000035 -0.000000 0.000027 -0.022551 + 3 C 0.361109 0.364312 0.000010 0.000002 -0.000006 0.006976 + 4 O -0.018764 -0.019167 0.001648 -0.000020 -0.000020 0.000018 + 5 C 0.004668 -0.000124 -0.024746 0.002310 0.001788 0.002447 + 6 C -0.000001 0.001544 0.390947 -0.014319 0.000051 -0.000051 + 7 C 0.000002 -0.000055 -0.018555 0.389101 0.002396 0.000004 + 8 C 0.000000 -0.000017 0.002940 -0.019840 -0.016693 0.000150 + 9 Br 0.000000 0.000000 -0.000048 0.000688 0.000834 -0.000008 + 10 C 0.000008 -0.000000 -0.000470 0.002541 0.383462 -0.003148 + 11 C -0.000274 -0.001329 0.004895 -0.000001 -0.013270 -0.020142 + 12 C 0.005239 0.006456 -0.000035 0.000005 -0.003880 0.358841 + 13 H 0.454848 -0.019509 -0.000018 -0.000000 -0.000000 -0.000141 + 14 H -0.019509 0.490229 -0.000072 0.000000 -0.000001 -0.000263 + 15 H -0.000018 -0.000072 0.435072 -0.003994 0.000007 0.000001 + 16 H -0.000000 0.000000 -0.003994 0.427878 -0.000065 -0.000000 + 17 H -0.000000 -0.000001 0.000007 -0.000065 0.432188 0.002970 + 18 H -0.000141 -0.000263 0.000001 -0.000000 0.002970 0.454976 + 19 H -0.000326 0.000100 -0.000002 -0.000000 0.000047 -0.014750 + 19 + 1 O 0.001758 + 2 C -0.028664 + 3 C 0.004279 + 4 O 0.001924 + 5 C -0.003336 + 6 C 0.000062 + 7 C 0.000005 + 8 C -0.000021 + 9 Br 0.000001 + 10 C -0.002621 + 11 C -0.023324 + 12 C 0.361859 + 13 H -0.000326 + 14 H 0.000100 + 15 H -0.000002 + 16 H -0.000000 + 17 H 0.000047 + 18 H -0.014750 + 19 H 0.450527 + Mulliken charges: + 1 + 1 O -0.518098 + 2 C 0.455516 + 3 C -0.052387 + 4 O -0.666717 + 5 C 0.365680 + 6 C -0.185132 + 7 C -0.158561 + 8 C -0.078520 + 9 Br -0.067503 + 10 C -0.109280 + 11 C -0.159690 + 12 C -0.395985 + 13 H 0.230208 + 14 H 0.221347 + 15 H 0.212384 + 16 H 0.215714 + 17 H 0.210166 + 18 H 0.228377 + 19 H 0.252483 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.518098 + 2 C 0.455516 + 3 C 0.399167 + 4 O -0.666717 + 5 C 0.365680 + 6 C 0.027252 + 7 C 0.057153 + 8 C -0.078520 + 9 Br -0.067503 + 10 C 0.100886 + 11 C -0.159690 + 12 C 0.084874 + Electronic spatial extent (au): = 3524.1435 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.3677 Y= 0.9321 Z= 0.3021 Tot= 1.0465 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -85.4371 YY= -78.8939 ZZ= -81.6733 + XY= 4.4402 XZ= 2.0897 YZ= -4.0363 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.4357 YY= 3.1075 ZZ= 0.3281 + XY= 4.4402 XZ= 2.0897 YZ= -4.0363 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -102.5704 YYY= -5.4567 ZZZ= -5.2547 XYY= -45.8887 + XXY= 27.0723 XXZ= 6.2358 XZZ= -19.5913 YZZ= -6.9754 + YYZ= -0.8968 XYZ= -10.3694 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3138.5707 YYYY= -638.8037 ZZZZ= -139.8750 XXXY= 209.7616 + XXXZ= 59.7893 YYYX= 39.4994 YYYZ= -6.2025 ZZZX= 4.6062 + ZZZY= 3.4544 XXYY= -688.8039 XXZZ= -539.0377 YYZZ= -143.5880 + XXYZ= -38.0189 YYXZ= 10.8878 ZZXY= 11.6021 + N-N= 9.055444915996D+02 E-N=-9.086234446395D+03 KE= 3.049135465973D+03 + There are a total of 433164 grid points. + ElSum from density= 111.9999947345 + ElSum from atomic densities= 112.0000057389 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 O 4.115623 4.115623 -0.032155 0.033264 0.016982 + 2 C 2.916286 2.916286 -0.018194 0.028913 0.016845 + 3 C 2.981955 2.981955 -0.010040 0.007714 0.022823 + 4 O 4.079391 4.079391 -0.025245 -0.091424 -0.065292 + 5 C 2.967580 2.967580 0.086772 0.038648 0.015309 + 6 C 3.022907 3.022907 0.009509 0.041258 0.005107 + 7 C 3.020853 3.020853 -0.013766 0.039453 -0.005204 + 8 C 2.999848 2.999848 -0.049509 -0.015937 -0.003127 + 9 Br 17.524083 17.524083 -0.032458 -0.009168 -0.002422 + 10 C 3.022638 3.022638 0.003816 -0.038590 0.008228 + 11 C 3.009154 3.009154 0.041043 -0.035300 0.016967 + 12 C 3.021597 3.021597 0.012453 0.008444 -0.005951 + 13 H 0.470250 0.470250 0.149250 0.045050 0.038642 + 14 H 0.474818 0.474818 0.000638 0.021122 -0.150751 + 15 H 0.473175 0.473175 0.036771 0.163237 -0.015570 + 16 H 0.475207 0.475207 -0.108960 0.122365 -0.025740 + 17 H 0.475845 0.475845 -0.023760 -0.159547 0.017325 + 18 H 0.475766 0.475766 -0.028595 -0.153283 -0.022501 + 19 H 0.473023 0.473023 0.042672 0.007516 0.153125 + Tot 55.999997 55.999997 0.040240 0.053736 0.014793 + + Dip from Atomic Chgs 0.104423 0.312954 0.104054 + Total Dipole 0.144663 0.366690 0.118847 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.231246 0.000000 -0.032155 0.033264 0.016982 -0.280017 + 2 C 0.167428 0.000000 -0.018194 0.028913 0.016845 0.191088 + 3 C 0.036091 0.000000 -0.010040 0.007714 0.022823 -0.035257 + 4 O -0.158783 0.000000 -0.025245 -0.091424 -0.065292 -0.235791 + 5 C 0.064841 0.000000 0.086772 0.038648 0.015309 0.083025 + 6 C -0.045813 0.000000 0.009509 0.041258 0.005107 -0.095883 + 7 C -0.041707 0.000000 -0.013766 0.039453 -0.005204 -0.094789 + 8 C 0.000303 0.000000 -0.049509 -0.015937 -0.003127 -0.020861 + 9 Br -0.048166 0.000000 -0.032458 -0.009168 -0.002422 -0.033301 + 10 C -0.045275 0.000000 0.003816 -0.038590 0.008228 -0.095998 + 11 C -0.018308 0.000000 0.041043 -0.035300 0.016967 -0.027045 + 12 C -0.043194 0.000000 0.012453 0.008444 -0.005951 -0.135117 + 13 H 0.059500 0.000000 0.149250 0.045050 0.038642 0.124694 + 14 H 0.050365 0.000000 0.000638 0.021122 -0.150751 0.113718 + 15 H 0.053651 0.000000 0.036771 0.163237 -0.015570 0.112234 + 16 H 0.049585 0.000000 -0.108960 0.122365 -0.025740 0.106189 + 17 H 0.048310 0.000000 -0.023760 -0.159547 0.017325 0.105533 + 18 H 0.048469 0.000000 -0.028595 -0.153283 -0.022501 0.106695 + 19 H 0.053954 0.000000 0.042672 0.007516 0.153125 0.110887 + Tot 0.000005 0.000000 0.040240 0.053736 0.014793 0.000005 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.231246 -0.280017 + 2 C 0.167428 0.191088 + 3 C 0.145955 0.203156 + 4 O -0.158783 -0.235791 + 5 C 0.064841 0.083025 + 6 C 0.007838 0.016351 + 7 C 0.007879 0.011400 + 8 C 0.000303 -0.020861 + 9 Br -0.048166 -0.033301 + 10 C 0.003035 0.009534 + 11 C -0.018308 -0.027045 + 12 C 0.059228 0.082465 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.187066591781E-02 + EQQ+QD+DD= 0.187066591781E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-804338.EIn" + output file "/home/rpaton/opt/midi/Gau-804338.EOu" + message file "/home/rpaton/opt/midi/Gau-804338.EMs" + fchk file "/home/rpaton/opt/midi/Gau-804338.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-804338.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-804338.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 82 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 82 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 82 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 147 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 147 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 147 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 246 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 11325 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 11325 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 11325 length 11325 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 11325 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 22500 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 33975 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 150 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 22500 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 11325 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 11325 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 11325 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 11325 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-804338 + + Job title: arbr47_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99990 -19.15349 + 2 O 1 s Val( 2s) 1.69669 -0.75821 + 3 O 1 s Ryd( 3s) 0.00087 1.60590 + 4 O 1 px Val( 2p) 1.58749 -0.32527 + 5 O 1 px Ryd( 3p) 0.00060 1.80637 + 6 O 1 py Val( 2p) 1.75305 -0.34337 + 7 O 1 py Ryd( 3p) 0.00135 1.83855 + 8 O 1 pz Val( 2p) 1.42641 -0.29315 + 9 O 1 pz Ryd( 3p) 0.00048 1.72894 + 10 O 1 dxy Ryd( 3d) 0.00444 2.29862 + 11 O 1 dxz Ryd( 3d) 0.00254 2.07667 + 12 O 1 dyz Ryd( 3d) 0.00261 2.01902 + 13 O 1 dx2y2 Ryd( 3d) 0.00329 2.02456 + 14 O 1 dz2 Ryd( 3d) 0.00208 1.97878 + + 15 C 2 s Cor( 1s) 1.99990 -10.33776 + 16 C 2 s Val( 2s) 0.86022 -0.13514 + 17 C 2 s Ryd( 3s) 0.00477 0.75672 + 18 C 2 px Val( 2p) 0.84222 -0.02746 + 19 C 2 px Ryd( 3p) 0.01015 1.05502 + 20 C 2 py Val( 2p) 0.91598 -0.02081 + 21 C 2 py Ryd( 3p) 0.01033 1.11054 + 22 C 2 pz Val( 2p) 0.80955 -0.09034 + 23 C 2 pz Ryd( 3p) 0.00453 0.97721 + + 24 C 3 s Cor( 1s) 1.99976 -10.30153 + 25 C 3 s Val( 2s) 1.07103 -0.23537 + 26 C 3 s Ryd( 3s) 0.00176 1.09423 + 27 C 3 px Val( 2p) 1.05025 -0.11533 + 28 C 3 px Ryd( 3p) 0.00330 1.06529 + 29 C 3 py Val( 2p) 0.98712 -0.09454 + 30 C 3 py Ryd( 3p) 0.00360 0.91147 + 31 C 3 pz Val( 2p) 1.13203 -0.12593 + 32 C 3 pz Ryd( 3p) 0.00237 0.99508 + + 33 O 4 s Cor( 1s) 1.99986 -19.19096 + 34 O 4 s Val( 2s) 1.60285 -0.77353 + 35 O 4 s Ryd( 3s) 0.00075 1.84635 + 36 O 4 px Val( 2p) 1.37073 -0.31081 + 37 O 4 px Ryd( 3p) 0.00039 2.11545 + 38 O 4 py Val( 2p) 1.75478 -0.37601 + 39 O 4 py Ryd( 3p) 0.00174 1.84994 + 40 O 4 pz Val( 2p) 1.75282 -0.36761 + 41 O 4 pz Ryd( 3p) 0.00086 1.77001 + 42 O 4 dxy Ryd( 3d) 0.00292 2.21842 + 43 O 4 dxz Ryd( 3d) 0.00177 2.02137 + 44 O 4 dyz Ryd( 3d) 0.00301 1.96524 + 45 O 4 dx2y2 Ryd( 3d) 0.00233 2.12621 + 46 O 4 dz2 Ryd( 3d) 0.00196 2.01098 + + 47 C 5 s Cor( 1s) 1.99986 -10.30618 + 48 C 5 s Val( 2s) 0.81651 -0.05391 + 49 C 5 s Ryd( 3s) 0.00134 0.80418 + 50 C 5 px Val( 2p) 0.81216 0.00096 + 51 C 5 px Ryd( 3p) 0.00666 1.33857 + 52 C 5 py Val( 2p) 1.05531 -0.03126 + 53 C 5 py Ryd( 3p) 0.00680 1.25899 + 54 C 5 pz Val( 2p) 1.00443 -0.13559 + 55 C 5 pz Ryd( 3p) 0.00159 0.97529 + + 56 C 6 s Cor( 1s) 1.99985 -10.24888 + 57 C 6 s Val( 2s) 0.95160 -0.08625 + 58 C 6 s Ryd( 3s) 0.00081 0.72161 + 59 C 6 px Val( 2p) 1.07601 -0.03099 + 60 C 6 px Ryd( 3p) 0.00566 1.05443 + 61 C 6 py Val( 2p) 1.21344 -0.08424 + 62 C 6 py Ryd( 3p) 0.00426 1.36116 + 63 C 6 pz Val( 2p) 1.02461 -0.12826 + 64 C 6 pz Ryd( 3p) 0.00064 0.93670 + + 65 C 7 s Cor( 1s) 1.99986 -10.25455 + 66 C 7 s Val( 2s) 0.94663 -0.08788 + 67 C 7 s Ryd( 3s) 0.00089 0.72661 + 68 C 7 px Val( 2p) 1.15249 -0.05939 + 69 C 7 px Ryd( 3p) 0.00629 1.19167 + 70 C 7 py Val( 2p) 1.13258 -0.06065 + 71 C 7 py Ryd( 3p) 0.00500 1.16221 + 72 C 7 pz Val( 2p) 1.00212 -0.12756 + 73 C 7 pz Ryd( 3p) 0.00055 0.93686 + + 74 C 8 s Cor( 1s) 1.99989 -10.29576 + 75 C 8 s Val( 2s) 0.93156 -0.14317 + 76 C 8 s Ryd( 3s) 0.00046 0.71356 + 77 C 8 px Val( 2p) 1.00974 -0.12352 + 78 C 8 px Ryd( 3p) 0.00663 1.32884 + 79 C 8 py Val( 2p) 1.10145 -0.07220 + 80 C 8 py Ryd( 3p) 0.00766 1.12045 + 81 C 8 pz Val( 2p) 1.08710 -0.16007 + 82 C 8 pz Ryd( 3p) 0.00093 0.95056 + + 83 Br 9 s Cor( 3s) 2.00000 -20.44782 + 84 Br 9 s Cor( 1s) 2.00000 -451.11314 + 85 Br 9 s Cor( 2s) 1.99999 -80.06271 + 86 Br 9 s Val( 4s) 1.86979 -0.77017 + 87 Br 9 s Ryd( 5s) 0.00292 0.84768 + 88 Br 9 px Cor( 3p) 2.00000 -7.16559 + 89 Br 9 px Cor( 2p) 1.99999 -55.68085 + 90 Br 9 px Val( 4p) 1.20103 -0.24566 + 91 Br 9 px Ryd( 5p) 0.00335 0.73532 + 92 Br 9 py Cor( 3p) 2.00000 -7.15374 + 93 Br 9 py Cor( 2p) 1.99999 -55.67790 + 94 Br 9 py Val( 4p) 1.89519 -0.35049 + 95 Br 9 py Ryd( 5p) 0.00154 0.76019 + 96 Br 9 pz Cor( 3p) 2.00000 -7.15245 + 97 Br 9 pz Cor( 2p) 2.00000 -55.67754 + 98 Br 9 pz Val( 4p) 1.94283 -0.35792 + 99 Br 9 pz Ryd( 5p) 0.00080 0.72940 + 100 Br 9 dxy Cor( 3d) 1.99960 -2.77408 + 101 Br 9 dxy Ryd( 4d) 0.00220 0.94490 + 102 Br 9 dxz Cor( 3d) 1.99987 -2.77306 + 103 Br 9 dxz Ryd( 4d) 0.00206 0.72275 + 104 Br 9 dyz Cor( 3d) 1.99998 -2.76377 + 105 Br 9 dyz Ryd( 4d) 0.00027 0.65625 + 106 Br 9 dx2y2 Cor( 3d) 1.99952 -2.77415 + 107 Br 9 dx2y2 Ryd( 4d) 0.00346 0.96737 + 108 Br 9 dz2 Cor( 3d) 1.99980 -2.76660 + 109 Br 9 dz2 Ryd( 4d) 0.00159 0.75968 + + 110 C 10 s Cor( 1s) 1.99985 -10.25652 + 111 C 10 s Val( 2s) 0.93395 -0.07581 + 112 C 10 s Ryd( 3s) 0.00108 0.71840 + 113 C 10 px Val( 2p) 1.06719 -0.03172 + 114 C 10 px Ryd( 3p) 0.00551 1.01438 + 115 C 10 py Val( 2p) 1.21436 -0.09103 + 116 C 10 py Ryd( 3p) 0.00629 1.34768 + 117 C 10 pz Val( 2p) 1.00213 -0.12792 + 118 C 10 pz Ryd( 3p) 0.00053 0.93406 + + 119 C 11 s Cor( 1s) 1.99989 -10.26425 + 120 C 11 s Val( 2s) 0.85454 -0.05305 + 121 C 11 s Ryd( 3s) 0.00114 0.72481 + 122 C 11 px Val( 2p) 1.09363 -0.05324 + 123 C 11 px Ryd( 3p) 0.00479 1.42915 + 124 C 11 py Val( 2p) 1.09284 -0.05654 + 125 C 11 py Ryd( 3p) 0.00354 1.36156 + 126 C 11 pz Val( 2p) 1.03738 -0.13089 + 127 C 11 pz Ryd( 3p) 0.00129 1.02758 + + 128 C 12 s Cor( 1s) 1.99975 -10.25788 + 129 C 12 s Val( 2s) 1.05102 -0.18844 + 130 C 12 s Ryd( 3s) 0.00128 1.16751 + 131 C 12 px Val( 2p) 1.08250 -0.10290 + 132 C 12 px Ryd( 3p) 0.00253 0.96626 + 133 C 12 py Val( 2p) 1.22693 -0.13015 + 134 C 12 py Ryd( 3p) 0.00476 1.07219 + 135 C 12 pz Val( 2p) 1.23240 -0.14258 + 136 C 12 pz Ryd( 3p) 0.00059 1.01178 + + 137 H 13 s Val( 1s) 0.72869 0.10954 + 138 H 13 s Ryd( 2s) 0.00143 0.58609 + + 139 H 14 s Val( 1s) 0.74364 0.09197 + 140 H 14 s Ryd( 2s) 0.00208 0.60491 + + 141 H 15 s Val( 1s) 0.73045 0.14082 + 142 H 15 s Ryd( 2s) 0.00153 0.61568 + + 143 H 16 s Val( 1s) 0.73017 0.14116 + 144 H 16 s Ryd( 2s) 0.00118 0.61096 + + 145 H 17 s Val( 1s) 0.73261 0.13249 + 146 H 17 s Ryd( 2s) 0.00124 0.62525 + + 147 H 18 s Val( 1s) 0.71166 0.12280 + 148 H 18 s Ryd( 2s) 0.00267 0.62491 + + 149 H 19 s Val( 1s) 0.70273 0.10532 + 150 H 19 s Ryd( 2s) 0.00162 0.61339 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.48180 1.99990 6.46364 0.01826 8.48180 + C 2 0.54234 1.99990 3.42797 0.02979 5.45766 + C 3 -0.25121 1.99976 4.24043 0.01102 6.25121 + O 4 -0.49679 1.99986 6.48118 0.01575 8.49679 + C 5 0.29533 1.99986 3.68841 0.01640 5.70467 + C 6 -0.27689 1.99985 4.26567 0.01137 6.27689 + C 7 -0.24640 1.99986 4.23383 0.01272 6.24640 + C 8 -0.14541 1.99989 4.12985 0.01567 6.14541 + Br 9 0.07423 27.99875 6.90884 0.01819 34.92577 + C 10 -0.23088 1.99985 4.21762 0.01341 6.23088 + C 11 -0.08905 1.99989 4.07840 0.01076 6.08905 + C 12 -0.60175 1.99975 4.59284 0.00916 6.60175 + H 13 0.26989 0.00000 0.72869 0.00143 0.73011 + H 14 0.25427 0.00000 0.74364 0.00208 0.74573 + H 15 0.26802 0.00000 0.73045 0.00153 0.73198 + H 16 0.26865 0.00000 0.73017 0.00118 0.73135 + H 17 0.26615 0.00000 0.73261 0.00124 0.73385 + H 18 0.28566 0.00000 0.71166 0.00267 0.71434 + H 19 0.29565 0.00000 0.70273 0.00162 0.70435 + ==================================================================== + * Total * 0.00000 49.99712 61.80862 0.19426 112.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99712 ( 99.9942% of 50) + Valence 61.80862 ( 99.6913% of 62) + Natural Minimal Basis 111.80574 ( 99.8266% of 112) + Natural Rydberg Basis 0.19426 ( 0.1734% of 112) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.70)2p( 4.77)3d( 0.01) + C 2 [core]2s( 0.86)2p( 2.57)3p( 0.03) + C 3 [core]2s( 1.07)2p( 3.17)3p( 0.01) + O 4 [core]2s( 1.60)2p( 4.88)3d( 0.01) + C 5 [core]2s( 0.82)2p( 2.87)3p( 0.02) + C 6 [core]2s( 0.95)2p( 3.31)3p( 0.01) + C 7 [core]2s( 0.95)2p( 3.29)3p( 0.01) + C 8 [core]2s( 0.93)2p( 3.20)3p( 0.02) + Br 9 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 10 [core]2s( 0.93)2p( 3.28)3p( 0.01) + C 11 [core]2s( 0.85)2p( 3.22)3p( 0.01) + C 12 [core]2s( 1.05)2p( 3.54)3p( 0.01) + H 13 1s( 0.73) + H 14 1s( 0.74) + H 15 1s( 0.73) + H 16 1s( 0.73) + H 17 1s( 0.73) + H 18 1s( 0.71) + H 19 1s( 0.70) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8745 0.0693 0.0135 0.0019 0.0003 0.0007 0.0006 0.0003 + 2. C 1.8745 0.0000 0.9693 0.0252 0.0046 0.0008 0.0015 0.0006 0.0003 + 3. C 0.0693 0.9693 0.0000 0.9066 0.0066 0.0078 0.0006 0.0014 0.0002 + 4. O 0.0135 0.0252 0.9066 0.0000 0.9891 0.0437 0.0073 0.0162 0.0020 + 5. C 0.0019 0.0046 0.0066 0.9891 0.0000 1.3835 0.0137 0.0922 0.0115 + 6. C 0.0003 0.0008 0.0078 0.0437 1.3835 0.0000 1.4291 0.0145 0.0115 + 7. C 0.0007 0.0015 0.0006 0.0073 0.0137 1.4291 0.0000 1.4020 0.0360 + 8. C 0.0006 0.0006 0.0014 0.0162 0.0922 0.0145 1.4020 0.0000 1.0323 + 9. Br 0.0003 0.0003 0.0002 0.0020 0.0115 0.0115 0.0360 1.0323 0.0000 + 10. C 0.0016 0.0058 0.0002 0.0079 0.0159 0.1063 0.0144 1.4020 0.0357 + 11. C 0.0116 0.0089 0.0037 0.0450 1.3442 0.0150 0.1030 0.0146 0.0107 + 12. C 0.0609 0.9748 0.0076 0.0065 0.0108 0.0059 0.0011 0.0056 0.0008 + 13. H 0.0105 0.0049 0.8970 0.0063 0.0053 0.0002 0.0001 0.0002 0.0000 + 14. H 0.0128 0.0053 0.8918 0.0204 0.0009 0.0013 0.0001 0.0007 0.0001 + 15. H 0.0000 0.0001 0.0001 0.0046 0.0040 0.8999 0.0054 0.0057 0.0009 + 16. H 0.0000 0.0000 0.0002 0.0004 0.0057 0.0050 0.9002 0.0043 0.0048 + 17. H 0.0001 0.0001 0.0000 0.0010 0.0062 0.0002 0.0059 0.0045 0.0049 + 18. H 0.0061 0.0029 0.0062 0.0003 0.0047 0.0002 0.0004 0.0001 0.0001 + 19. H 0.0166 0.0058 0.0006 0.0022 0.0073 0.0001 0.0044 0.0002 0.0000 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0016 0.0116 0.0609 0.0105 0.0128 0.0000 0.0000 0.0001 0.0061 + 2. C 0.0058 0.0089 0.9748 0.0049 0.0053 0.0001 0.0000 0.0001 0.0029 + 3. C 0.0002 0.0037 0.0076 0.8970 0.8918 0.0001 0.0002 0.0000 0.0062 + 4. O 0.0079 0.0450 0.0065 0.0063 0.0204 0.0046 0.0004 0.0010 0.0003 + 5. C 0.0159 1.3442 0.0108 0.0053 0.0009 0.0040 0.0057 0.0062 0.0047 + 6. C 0.1063 0.0150 0.0059 0.0002 0.0013 0.8999 0.0050 0.0002 0.0002 + 7. C 0.0144 0.1030 0.0011 0.0001 0.0001 0.0054 0.9002 0.0059 0.0004 + 8. C 1.4020 0.0146 0.0056 0.0002 0.0007 0.0057 0.0043 0.0045 0.0001 + 9. Br 0.0357 0.0107 0.0008 0.0000 0.0001 0.0009 0.0048 0.0049 0.0001 + 10. C 0.0000 1.4053 0.0141 0.0001 0.0001 0.0002 0.0058 0.8995 0.0019 + 11. C 1.4053 0.0000 0.9979 0.0006 0.0011 0.0061 0.0001 0.0050 0.0022 + 12. C 0.0141 0.9979 0.0000 0.0027 0.0022 0.0004 0.0002 0.0025 0.8947 + 13. H 0.0001 0.0006 0.0027 0.0000 0.0009 0.0001 0.0000 0.0000 0.0001 + 14. H 0.0001 0.0011 0.0022 0.0009 0.0000 0.0000 0.0000 0.0000 0.0003 + 15. H 0.0002 0.0061 0.0004 0.0001 0.0000 0.0000 0.0024 0.0002 0.0002 + 16. H 0.0058 0.0001 0.0002 0.0000 0.0000 0.0024 0.0000 0.0004 0.0000 + 17. H 0.8995 0.0050 0.0025 0.0000 0.0000 0.0002 0.0004 0.0000 0.0004 + 18. H 0.0019 0.0022 0.8947 0.0001 0.0003 0.0002 0.0000 0.0004 0.0000 + 19. H 0.0094 0.0030 0.8636 0.0002 0.0004 0.0000 0.0000 0.0000 0.0013 + + Atom 19 + ---- ------ + 1. O 0.0166 + 2. C 0.0058 + 3. C 0.0006 + 4. O 0.0022 + 5. C 0.0073 + 6. C 0.0001 + 7. C 0.0044 + 8. C 0.0002 + 9. Br 0.0000 + 10. C 0.0094 + 11. C 0.0030 + 12. C 0.8636 + 13. H 0.0002 + 14. H 0.0004 + 15. H 0.0000 + 16. H 0.0000 + 17. H 0.0000 + 18. H 0.0013 + 19. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0813 + 2. C 3.8854 + 3. C 3.7691 + 4. O 2.0982 + 5. C 3.9081 + 6. C 3.9251 + 7. C 3.9259 + 8. C 3.9976 + 9. Br 1.1522 + 10. C 3.9261 + 11. C 3.9782 + 12. C 3.8523 + 13. H 0.9292 + 14. H 0.9384 + 15. H 0.9304 + 16. H 0.9296 + 17. H 0.9310 + 18. H 0.9222 + 19. H 0.9149 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3691 0.2633 0.1163 0.0434 0.0174 0.0268 0.0246 0.0168 + 2. C 1.3691 0.0000 0.9845 0.1587 0.0681 0.0277 0.0384 0.0235 0.0176 + 3. C 0.2633 0.9845 0.0000 0.9521 0.0814 0.0881 0.0245 0.0369 0.0139 + 4. O 0.1163 0.1587 0.9521 0.0000 0.9945 0.2090 0.0853 0.1272 0.0448 + 5. C 0.0434 0.0681 0.0814 0.9945 0.0000 1.1762 0.1171 0.3036 0.1071 + 6. C 0.0174 0.0277 0.0881 0.2090 1.1762 0.0000 1.1954 0.1205 0.1073 + 7. C 0.0268 0.0384 0.0245 0.0853 0.1171 1.1954 0.0000 1.1841 0.1897 + 8. C 0.0246 0.0235 0.0369 0.1272 0.3036 0.1205 1.1841 0.0000 1.0160 + 9. Br 0.0168 0.0176 0.0139 0.0448 0.1071 0.1073 0.1897 1.0160 0.0000 + 10. C 0.0396 0.0760 0.0124 0.0888 0.1261 0.3261 0.1202 1.1841 0.1890 + 11. C 0.1075 0.0945 0.0609 0.2122 1.1594 0.1224 0.3209 0.1209 0.1036 + 12. C 0.2467 0.9873 0.0869 0.0806 0.1039 0.0767 0.0328 0.0745 0.0287 + 13. H 0.1026 0.0701 0.9471 0.0794 0.0725 0.0143 0.0121 0.0135 0.0061 + 14. H 0.1130 0.0731 0.9443 0.1429 0.0295 0.0361 0.0114 0.0261 0.0093 + 15. H 0.0033 0.0075 0.0109 0.0679 0.0633 0.9486 0.0734 0.0757 0.0298 + 16. H 0.0034 0.0031 0.0134 0.0205 0.0757 0.0706 0.9488 0.0654 0.0692 + 17. H 0.0113 0.0093 0.0049 0.0319 0.0790 0.0125 0.0765 0.0669 0.0699 + 18. H 0.0782 0.0537 0.0786 0.0168 0.0688 0.0130 0.0203 0.0114 0.0105 + 19. H 0.1287 0.0760 0.0247 0.0468 0.0852 0.0093 0.0660 0.0124 0.0066 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0396 0.1075 0.2467 0.1026 0.1130 0.0033 0.0034 0.0113 0.0782 + 2. C 0.0760 0.0945 0.9873 0.0701 0.0731 0.0075 0.0031 0.0093 0.0537 + 3. C 0.0124 0.0609 0.0869 0.9471 0.9443 0.0109 0.0134 0.0049 0.0786 + 4. O 0.0888 0.2122 0.0806 0.0794 0.1429 0.0679 0.0205 0.0319 0.0168 + 5. C 0.1261 1.1594 0.1039 0.0725 0.0295 0.0633 0.0757 0.0790 0.0688 + 6. C 0.3261 0.1224 0.0767 0.0143 0.0361 0.9486 0.0706 0.0125 0.0130 + 7. C 0.1202 0.3209 0.0328 0.0121 0.0114 0.0734 0.9488 0.0765 0.0203 + 8. C 1.1841 0.1209 0.0745 0.0135 0.0261 0.0757 0.0654 0.0669 0.0114 + 9. Br 0.1890 0.1036 0.0287 0.0061 0.0093 0.0298 0.0692 0.0699 0.0105 + 10. C 0.0000 1.1854 0.1189 0.0075 0.0075 0.0142 0.0762 0.9484 0.0438 + 11. C 1.1854 0.0000 0.9990 0.0246 0.0335 0.0783 0.0118 0.0708 0.0471 + 12. C 0.1189 0.9990 0.0000 0.0523 0.0468 0.0208 0.0124 0.0502 0.9459 + 13. H 0.0075 0.0246 0.0523 0.0000 0.0305 0.0084 0.0046 0.0024 0.0083 + 14. H 0.0075 0.0335 0.0468 0.0305 0.0000 0.0020 0.0020 0.0023 0.0184 + 15. H 0.0142 0.0783 0.0208 0.0084 0.0020 0.0000 0.0491 0.0142 0.0155 + 16. H 0.0762 0.0118 0.0124 0.0046 0.0020 0.0491 0.0000 0.0199 0.0009 + 17. H 0.9484 0.0708 0.0502 0.0024 0.0023 0.0142 0.0199 0.0000 0.0212 + 18. H 0.0438 0.0471 0.9459 0.0083 0.0184 0.0155 0.0009 0.0212 0.0000 + 19. H 0.0968 0.0552 0.9293 0.0124 0.0205 0.0014 0.0008 0.0025 0.0354 + + Atom 19 + ---- ------ + 1. O 0.1287 + 2. C 0.0760 + 3. C 0.0247 + 4. O 0.0468 + 5. C 0.0852 + 6. C 0.0093 + 7. C 0.0660 + 8. C 0.0124 + 9. Br 0.0066 + 10. C 0.0968 + 11. C 0.0552 + 12. C 0.9293 + 13. H 0.0124 + 14. H 0.0205 + 15. H 0.0014 + 16. H 0.0008 + 17. H 0.0025 + 18. H 0.0354 + 19. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 108.29835 3.70165 25 22 0 9 4 4 + 2 2 1.87 108.34236 3.65764 25 21 0 10 3 3 + 3 2 1.68 109.60334 2.39666 25 23 0 8 1 3 + 4 2 1.65 110.21479 1.78521 25 24 0 7 0 3 + 5 2 1.64 110.21479 1.78521 25 24 0 7 0 3 + 6 2 1.65 110.21479 1.78521 25 24 0 7 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99712 ( 99.994% of 50) + Valence Lewis 60.21768 ( 97.125% of 62) + ================== ============================= + Total Lewis 110.21479 ( 98.406% of 112) + ----------------------------------------------------- + Valence non-Lewis 1.66394 ( 1.486% of 112) + Rydberg non-Lewis 0.12126 ( 0.108% of 112) + ================== ============================= + Total non-Lewis 1.78521 ( 1.594% of 112) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99990) CR ( 1) O 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 + 2. (1.99990) 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 + 3. (1.99976) 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 + 4. (1.99986) CR ( 1) O 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 + 5. (1.99986) 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 + 6. (1.99985) 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 + 7. (1.99986) 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 + 8. (1.99989) 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 + 9. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 10. (2.00000) CR ( 2)Br 9 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 + 11. (1.99999) CR ( 3)Br 9 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 + 12. (2.00000) CR ( 4)Br 9 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 + 13. (1.99999) CR ( 5)Br 9 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 + 14. (2.00000) CR ( 6)Br 9 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 + 15. (1.99999) CR ( 7)Br 9 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 + 16. (2.00000) CR ( 8)Br 9 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 + 17. (2.00000) CR ( 9)Br 9 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 + 18. (1.99960) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 19. (1.99987) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99998) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 21. (1.99952) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 22. (1.99980) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 + 23. (1.99985) 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 + 24. (1.99989) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99975) CR ( 1) C 12 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 26. (1.98041) LP ( 1) O 1 s( 57.07%)p 0.75( 42.86%)d 0.00( 0.07%) + 0.0000 0.7554 -0.0085 0.4432 -0.0006 + -0.4159 0.0003 -0.2432 0.0003 0.0185 + 0.0130 -0.0096 -0.0001 0.0091 + 27. (1.87718) LP ( 2) O 1 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) + 0.0000 0.0092 0.0027 -0.5144 0.0019 + -0.7610 0.0043 0.3926 -0.0021 0.0072 + -0.0194 -0.0004 0.0368 0.0114 + 28. (1.96200) LP ( 1) O 4 s( 40.61%)p 1.46( 59.31%)d 0.00( 0.08%) + 0.0000 0.6373 -0.0018 0.1846 0.0016 + 0.7329 0.0001 0.1481 -0.0001 -0.0119 + -0.0049 -0.0147 0.0179 0.0084 + 29. (1.87803) LP ( 2) O 4 s( 4.45%)p21.46( 95.44%)d 0.02( 0.11%) + 0.0000 0.2109 -0.0038 0.1918 -0.0002 + -0.4068 0.0015 0.8673 0.0051 -0.0013 + -0.0148 -0.0155 -0.0128 -0.0216 + 30. (1.99726) LP ( 1)Br 9 s( 87.34%)p 0.14( 12.66%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9345 -0.0096 + 0.0000 0.0000 -0.3366 -0.0130 0.0000 + 0.0000 -0.1113 -0.0043 0.0000 0.0000 + -0.0260 -0.0010 0.0000 -0.0024 0.0000 + -0.0003 0.0000 -0.0005 0.0000 -0.0033 + 0.0000 0.0009 + 31. (1.98144) LP ( 2)Br 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0002 0.0002 + 0.0000 0.0000 -0.3007 0.0049 0.0000 + 0.0000 0.9433 -0.0153 0.0000 0.0000 + -0.1389 0.0023 0.0000 0.0119 0.0000 + -0.0023 0.0000 0.0004 0.0000 -0.0085 + 0.0000 -0.0002 + 32. (1.94750) LP ( 3)Br 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 -0.1122 0.0016 0.0000 + 0.0000 0.1096 -0.0015 0.0000 0.0000 + 0.9874 -0.0140 0.0000 0.0011 0.0000 + 0.0148 0.0000 0.0049 0.0000 -0.0022 + 0.0000 0.0020 + 33. (1.99663) BD ( 1) O 1- C 2 + ( 65.99%) 0.8123* O 1 s( 42.88%)p 1.32( 56.70%)d 0.01( 0.42%) + 0.0000 0.6546 0.0154 -0.4914 0.0032 + 0.4905 -0.0032 0.2915 -0.0013 -0.0492 + -0.0264 0.0279 0.0012 -0.0180 + ( 34.01%) 0.5832* C 2 s( 32.12%)p 2.11( 67.88%) + 0.0000 0.5648 0.0478 0.5556 0.0572 + -0.5343 -0.0595 -0.2770 -0.0325 + 34. (1.99130) BD ( 2) O 1- C 2 + ( 63.99%) 0.8000* O 1 s( 0.02%)p99.99( 99.64%)d18.46( 0.34%) + 0.0000 0.0135 0.0004 -0.5420 -0.0066 + -0.0646 -0.0012 -0.8357 -0.0103 -0.0184 + 0.0209 -0.0331 0.0235 -0.0310 + ( 36.01%) 0.6000* C 2 s( 0.01%)p99.99( 99.99%) + 0.0000 0.0108 0.0003 -0.5249 0.0244 + -0.0961 0.0010 -0.8446 0.0339 + 35. (1.99201) BD ( 1) C 2- C 3 + ( 48.54%) 0.6967* C 2 s( 32.82%)p 2.05( 67.18%) + 0.0000 0.5727 -0.0144 0.1085 0.0137 + 0.7981 -0.0110 -0.1508 -0.0056 + ( 51.46%) 0.7174* C 3 s( 28.04%)p 2.57( 71.96%) + 0.0000 0.5295 -0.0027 -0.1275 0.0190 + -0.8180 -0.0113 0.1835 -0.0047 + 36. (1.98348) BD ( 1) C 2- C 12 + ( 47.75%) 0.6910* C 2 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5890 -0.0161 -0.6333 0.0169 + -0.2561 -0.0214 0.4305 -0.0048 + ( 52.25%) 0.7228* C 12 s( 24.79%)p 3.03( 75.21%) + 0.0000 0.4979 0.0031 0.6940 0.0140 + 0.2182 -0.0149 -0.4716 -0.0025 + 37. (1.98323) BD ( 1) C 3- O 4 + ( 33.34%) 0.5774* C 3 s( 19.88%)p 4.03( 80.12%) + 0.0000 0.4451 0.0253 -0.6047 -0.0076 + 0.4819 0.0426 0.4479 0.0285 + ( 66.66%) 0.8165* O 4 s( 25.13%)p 2.97( 74.59%)d 0.01( 0.28%) + 0.0000 0.5013 0.0034 0.5463 0.0084 + -0.4785 0.0134 -0.4672 0.0029 -0.0262 + -0.0224 0.0380 -0.0129 -0.0028 + 38. (1.97556) BD ( 1) C 3- H 13 + ( 63.44%) 0.7965* C 3 s( 26.05%)p 2.84( 73.95%) + 0.0000 0.5104 0.0063 0.7769 -0.0178 + 0.2659 0.0062 0.2547 -0.0046 + ( 36.56%) 0.6047* H 13 s(100.00%) + 1.0000 0.0008 + 39. (1.97545) BD ( 1) C 3- H 14 + ( 63.01%) 0.7938* C 3 s( 26.05%)p 2.84( 73.95%) + 0.0000 0.5102 -0.0128 -0.1156 0.0112 + 0.1608 0.0106 -0.8366 0.0080 + ( 36.99%) 0.6082* H 14 s(100.00%) + 1.0000 0.0042 + 40. (1.99073) BD ( 1) O 4- C 5 + ( 66.15%) 0.8133* O 4 s( 29.72%)p 2.35( 69.98%)d 0.01( 0.29%) + 0.0000 0.5452 0.0035 -0.7917 0.0001 + -0.2583 0.0084 -0.0784 0.0077 0.0352 + 0.0153 0.0112 0.0265 -0.0249 + ( 33.85%) 0.5818* C 5 s( 24.75%)p 3.04( 75.25%) + 0.0000 0.4975 0.0020 0.8219 0.0255 + 0.2659 0.0377 0.0639 0.0139 + 41. (1.97833) BD ( 1) C 5- C 6 + ( 50.46%) 0.7103* C 5 s( 37.86%)p 1.64( 62.14%) + 0.0000 0.6152 0.0073 -0.5442 0.0245 + 0.5556 0.0208 -0.1243 -0.0020 + ( 49.54%) 0.7039* C 6 s( 34.57%)p 1.89( 65.43%) + 0.0000 0.5878 0.0115 0.6042 0.0359 + -0.5230 0.0041 0.1196 0.0046 + 42. (1.65229) BD ( 2) C 5- C 6 + ( 49.30%) 0.7022* C 5 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0048 0.0140 -0.1114 0.0127 + 0.1164 -0.0047 0.9866 -0.0142 + ( 50.70%) 0.7120* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0002 0.0028 -0.0933 0.0006 + 0.1185 -0.0040 0.9885 -0.0083 + 43. (1.97392) BD ( 1) C 5- C 11 + ( 49.01%) 0.7000* C 5 s( 37.21%)p 1.69( 62.79%) + 0.0000 0.6099 -0.0067 -0.1238 0.0025 + -0.7785 0.0001 0.0810 0.0062 + ( 50.99%) 0.7141* C 11 s( 32.96%)p 2.03( 67.04%) + 0.0000 0.5741 0.0018 0.1852 0.0097 + 0.7914 0.0081 -0.0984 0.0016 + 44. (1.97068) BD ( 1) C 6- C 7 + ( 49.93%) 0.7066* C 6 s( 35.70%)p 1.80( 64.30%) + 0.0000 0.5974 0.0083 -0.7671 -0.0265 + -0.2266 0.0226 -0.0453 -0.0057 + ( 50.07%) 0.7076* C 7 s( 35.51%)p 1.82( 64.49%) + 0.0000 0.5959 0.0059 0.7555 0.0099 + 0.2642 0.0341 0.0550 -0.0030 + 45. (1.98009) BD ( 1) C 6- H 15 + ( 63.45%) 0.7966* C 6 s( 29.77%)p 2.36( 70.23%) + 0.0000 0.5454 -0.0145 0.1891 -0.0089 + 0.8122 -0.0205 -0.0796 0.0018 + ( 36.55%) 0.6046* H 15 s(100.00%) + 1.0000 0.0026 + 46. (1.98052) BD ( 1) C 7- C 8 + ( 49.10%) 0.7007* C 7 s( 34.91%)p 1.86( 65.09%) + 0.0000 0.5907 0.0132 -0.1974 -0.0354 + -0.7786 -0.0136 0.0653 -0.0024 + ( 50.90%) 0.7134* C 8 s( 38.69%)p 1.58( 61.31%) + 0.0000 0.6220 0.0047 0.1081 -0.0122 + 0.7713 0.0283 -0.0748 -0.0044 + 47. (1.68804) BD ( 2) C 7- C 8 + ( 46.51%) 0.6820* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0003 -0.1107 0.0006 + 0.1109 -0.0007 0.9876 -0.0041 + ( 53.49%) 0.7314* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0020 0.0001 -0.1104 -0.0005 + 0.1096 0.0001 0.9878 0.0038 + 48. (1.98172) BD ( 1) C 7- H 16 + ( 63.51%) 0.7970* C 7 s( 29.61%)p 2.38( 70.39%) + 0.0000 0.5440 -0.0137 -0.6136 0.0196 + 0.5564 -0.0132 -0.1312 0.0038 + ( 36.49%) 0.6040* H 16 s(100.00%) + 1.0000 0.0026 + 49. (1.98735) BD ( 1) C 8-Br 9 + ( 50.45%) 0.7103* C 8 s( 22.70%)p 3.41( 77.30%) + 0.0000 0.4763 -0.0091 -0.8318 0.0447 + -0.2735 0.0153 -0.0636 0.0033 + ( 49.55%) 0.7039*Br 9 s( 12.86%)p 6.73( 86.52%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3549 0.0515 + 0.0000 0.0000 0.8794 0.0525 0.0000 + 0.0000 0.2903 0.0174 0.0000 0.0000 + 0.0677 0.0040 0.0000 0.0405 0.0000 + 0.0094 0.0000 0.0032 0.0000 0.0548 + 0.0000 -0.0384 + 50. (1.97956) BD ( 1) C 8- C 10 + ( 50.64%) 0.7116* C 8 s( 38.59%)p 1.59( 61.41%) + 0.0000 0.6212 0.0042 0.5313 0.0061 + -0.5625 -0.0300 0.1205 0.0040 + ( 49.36%) 0.7026* C 10 s( 35.10%)p 1.85( 64.90%) + 0.0000 0.5923 0.0127 -0.6045 -0.0358 + 0.5133 -0.0119 -0.1365 -0.0023 + 51. (1.96583) BD ( 1) C 10- C 11 + ( 48.93%) 0.6995* C 10 s( 35.65%)p 1.80( 64.35%) + 0.0000 0.5970 0.0087 0.7661 0.0266 + 0.2292 -0.0174 0.0554 0.0055 + ( 51.07%) 0.7146* C 11 s( 36.06%)p 1.77( 63.94%) + 0.0000 0.6005 0.0090 -0.7499 -0.0023 + -0.2683 -0.0193 -0.0680 0.0012 + 52. (1.68246) BD ( 2) C 10- C 11 + ( 48.51%) 0.6965* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0006 0.0008 -0.1107 -0.0002 + 0.1308 0.0008 0.9852 -0.0064 + ( 51.49%) 0.7176* C 11 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0050 0.0070 -0.1386 0.0030 + 0.1504 0.0012 0.9788 -0.0023 + 53. (1.98085) BD ( 1) C 10- H 17 + ( 63.41%) 0.7963* C 10 s( 29.28%)p 2.42( 70.72%) + 0.0000 0.5409 -0.0143 -0.1833 0.0044 + -0.8157 0.0244 0.0874 -0.0028 + ( 36.59%) 0.6049* H 17 s(100.00%) + 1.0000 0.0028 + 54. (1.96936) BD ( 1) C 11- C 12 + ( 50.42%) 0.7101* C 11 s( 30.97%)p 2.23( 69.03%) + 0.0000 0.5565 -0.0091 0.6194 -0.0252 + -0.5276 -0.0039 0.1661 0.0033 + ( 49.58%) 0.7041* C 12 s( 27.81%)p 2.60( 72.19%) + 0.0000 0.5272 0.0136 -0.6592 -0.0234 + 0.5041 0.0021 -0.1809 -0.0007 + 55. (1.98131) BD ( 1) C 12- H 18 + ( 64.33%) 0.8021* C 12 s( 24.70%)p 3.05( 75.30%) + 0.0000 0.4970 -0.0017 -0.1973 0.0061 + -0.8314 0.0118 -0.1505 0.0109 + ( 35.67%) 0.5972* H 18 s(100.00%) + 1.0000 0.0018 + 56. (1.95312) BD ( 1) C 12- H 19 + ( 64.45%) 0.8028* C 12 s( 22.72%)p 3.40( 77.28%) + 0.0000 0.4766 -0.0075 0.2099 -0.0067 + 0.0809 -0.0158 0.8497 -0.0047 + ( 35.55%) 0.5963* H 19 s(100.00%) + 1.0000 0.0023 + ---------------- non-Lewis ---------------------------------------------------- + 57. (0.01047) BD*( 1) O 1- C 2 + ( 34.01%) 0.5832* O 1 s( 42.88%)p 1.32( 56.70%)d 0.01( 0.42%) + 0.0000 -0.6546 -0.0154 0.4914 -0.0032 + -0.4905 0.0032 -0.2915 0.0013 0.0492 + 0.0264 -0.0279 -0.0012 0.0180 + ( 65.99%) -0.8123* C 2 s( 32.12%)p 2.11( 67.88%) + 0.0000 -0.5648 -0.0478 -0.5556 -0.0572 + 0.5343 0.0595 0.2770 0.0325 + 58. (0.07252) BD*( 2) O 1- C 2 + ( 36.01%) 0.6000* O 1 s( 0.02%)p99.99( 99.64%)d18.46( 0.34%) + 0.0000 -0.0135 -0.0004 0.5420 0.0066 + 0.0646 0.0012 0.8357 0.0103 0.0184 + -0.0209 0.0331 -0.0235 0.0310 + ( 63.99%) -0.8000* C 2 s( 0.01%)p99.99( 99.99%) + 0.0000 -0.0108 -0.0003 0.5249 -0.0244 + 0.0961 -0.0010 0.8446 -0.0339 + 59. (0.07641) BD*( 1) C 2- C 3 + ( 51.46%) 0.7174* C 2 s( 32.82%)p 2.05( 67.18%) + 0.0000 0.5727 -0.0144 0.1085 0.0137 + 0.7981 -0.0110 -0.1508 -0.0056 + ( 48.54%) -0.6967* C 3 s( 28.04%)p 2.57( 71.96%) + 0.0000 0.5295 -0.0027 -0.1275 0.0190 + -0.8180 -0.0113 0.1835 -0.0047 + 60. (0.06494) BD*( 1) C 2- C 12 + ( 52.25%) 0.7228* C 2 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5890 -0.0161 -0.6333 0.0169 + -0.2561 -0.0214 0.4305 -0.0048 + ( 47.75%) -0.6910* C 12 s( 24.79%)p 3.03( 75.21%) + 0.0000 0.4979 0.0031 0.6940 0.0140 + 0.2182 -0.0149 -0.4716 -0.0025 + 61. (0.01717) BD*( 1) C 3- O 4 + ( 66.66%) 0.8165* C 3 s( 19.88%)p 4.03( 80.12%) + 0.0000 0.4451 0.0253 -0.6047 -0.0076 + 0.4819 0.0426 0.4479 0.0285 + ( 33.34%) -0.5774* O 4 s( 25.13%)p 2.97( 74.59%)d 0.01( 0.28%) + 0.0000 0.5013 0.0034 0.5463 0.0084 + -0.4785 0.0134 -0.4672 0.0029 -0.0262 + -0.0224 0.0380 -0.0129 -0.0028 + 62. (0.00999) BD*( 1) C 3- H 13 + ( 36.56%) 0.6047* C 3 s( 26.05%)p 2.84( 73.95%) + 0.0000 -0.5104 -0.0063 -0.7769 0.0178 + -0.2659 -0.0062 -0.2547 0.0046 + ( 63.44%) -0.7965* H 13 s(100.00%) + -1.0000 -0.0008 + 63. (0.02049) BD*( 1) C 3- H 14 + ( 36.99%) 0.6082* C 3 s( 26.05%)p 2.84( 73.95%) + 0.0000 -0.5102 0.0128 0.1156 -0.0112 + -0.1608 -0.0106 0.8366 -0.0080 + ( 63.01%) -0.7938* H 14 s(100.00%) + -1.0000 -0.0042 + 64. (0.02450) BD*( 1) O 4- C 5 + ( 33.85%) 0.5818* O 4 s( 29.72%)p 2.35( 69.98%)d 0.01( 0.29%) + 0.0000 -0.5452 -0.0035 0.7917 -0.0001 + 0.2583 -0.0084 0.0784 -0.0077 -0.0352 + -0.0153 -0.0112 -0.0265 0.0249 + ( 66.15%) -0.8133* C 5 s( 24.75%)p 3.04( 75.25%) + 0.0000 -0.4975 -0.0020 -0.8219 -0.0255 + -0.2659 -0.0377 -0.0639 -0.0139 + 65. (0.02393) BD*( 1) C 5- C 6 + ( 49.54%) 0.7039* C 5 s( 37.86%)p 1.64( 62.14%) + 0.0000 0.6152 0.0073 -0.5442 0.0245 + 0.5556 0.0208 -0.1243 -0.0020 + ( 50.46%) -0.7103* C 6 s( 34.57%)p 1.89( 65.43%) + 0.0000 0.5878 0.0115 0.6042 0.0359 + -0.5230 0.0041 0.1196 0.0046 + 66. (0.37976) BD*( 2) C 5- C 6 + ( 50.70%) 0.7120* C 5 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0048 0.0140 -0.1114 0.0127 + 0.1164 -0.0047 0.9866 -0.0142 + ( 49.30%) -0.7022* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0002 0.0028 -0.0933 0.0006 + 0.1185 -0.0040 0.9885 -0.0083 + 67. (0.03342) BD*( 1) C 5- C 11 + ( 50.99%) 0.7141* C 5 s( 37.21%)p 1.69( 62.79%) + 0.0000 0.6099 -0.0067 -0.1238 0.0025 + -0.7785 0.0001 0.0810 0.0062 + ( 49.01%) -0.7000* C 11 s( 32.96%)p 2.03( 67.04%) + 0.0000 0.5741 0.0018 0.1852 0.0097 + 0.7914 0.0081 -0.0984 0.0016 + 68. (0.01523) BD*( 1) C 6- C 7 + ( 50.07%) 0.7076* C 6 s( 35.70%)p 1.80( 64.30%) + 0.0000 0.5974 0.0083 -0.7671 -0.0265 + -0.2266 0.0226 -0.0453 -0.0057 + ( 49.93%) -0.7066* C 7 s( 35.51%)p 1.82( 64.49%) + 0.0000 0.5959 0.0059 0.7555 0.0099 + 0.2642 0.0341 0.0550 -0.0030 + 69. (0.01065) BD*( 1) C 6- H 15 + ( 36.55%) 0.6046* C 6 s( 29.77%)p 2.36( 70.23%) + 0.0000 -0.5454 0.0145 -0.1891 0.0089 + -0.8122 0.0205 0.0796 -0.0018 + ( 63.45%) -0.7966* H 15 s(100.00%) + -1.0000 -0.0026 + 70. (0.02189) BD*( 1) C 7- C 8 + ( 50.90%) 0.7134* C 7 s( 34.91%)p 1.86( 65.09%) + 0.0000 -0.5907 -0.0132 0.1974 0.0354 + 0.7786 0.0136 -0.0653 0.0024 + ( 49.10%) -0.7007* C 8 s( 38.69%)p 1.58( 61.31%) + 0.0000 -0.6220 -0.0047 -0.1081 0.0122 + -0.7713 -0.0283 0.0748 0.0044 + 71. (0.39521) BD*( 2) C 7- C 8 + ( 53.49%) 0.7314* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 -0.0003 0.1107 -0.0006 + -0.1109 0.0007 -0.9876 0.0041 + ( 46.51%) -0.6820* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0020 -0.0001 0.1104 0.0005 + -0.1096 -0.0001 -0.9878 -0.0038 + 72. (0.01120) BD*( 1) C 7- H 16 + ( 36.49%) 0.6040* C 7 s( 29.61%)p 2.38( 70.39%) + 0.0000 -0.5440 0.0137 0.6136 -0.0196 + -0.5564 0.0132 0.1312 -0.0038 + ( 63.51%) -0.7970* H 16 s(100.00%) + -1.0000 -0.0026 + 73. (0.02372) BD*( 1) C 8-Br 9 + ( 49.55%) 0.7039* C 8 s( 22.70%)p 3.41( 77.30%) + 0.0000 0.4763 -0.0091 -0.8318 0.0447 + -0.2735 0.0153 -0.0636 0.0033 + ( 50.45%) -0.7103*Br 9 s( 12.86%)p 6.73( 86.52%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3549 0.0515 + 0.0000 0.0000 0.8794 0.0525 0.0000 + 0.0000 0.2903 0.0174 0.0000 0.0000 + 0.0677 0.0040 0.0000 0.0405 0.0000 + 0.0094 0.0000 0.0032 0.0000 0.0548 + 0.0000 -0.0384 + 74. (0.02139) BD*( 1) C 8- C 10 + ( 49.36%) 0.7026* C 8 s( 38.59%)p 1.59( 61.41%) + 0.0000 0.6212 0.0042 0.5313 0.0061 + -0.5625 -0.0300 0.1205 0.0040 + ( 50.64%) -0.7116* C 10 s( 35.10%)p 1.85( 64.90%) + 0.0000 0.5923 0.0127 -0.6045 -0.0358 + 0.5133 -0.0119 -0.1365 -0.0023 + 75. (0.02278) BD*( 1) C 10- C 11 + ( 51.07%) 0.7146* C 10 s( 35.65%)p 1.80( 64.35%) + 0.0000 0.5970 0.0087 0.7661 0.0266 + 0.2292 -0.0174 0.0554 0.0055 + ( 48.93%) -0.6995* C 11 s( 36.06%)p 1.77( 63.94%) + 0.0000 0.6005 0.0090 -0.7499 -0.0023 + -0.2683 -0.0193 -0.0680 0.0012 + 76. (0.35484) BD*( 2) C 10- C 11 + ( 51.49%) 0.7176* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0006 -0.0008 0.1107 0.0002 + -0.1308 -0.0008 -0.9852 0.0064 + ( 48.51%) -0.6965* C 11 s( 0.01%)p 1.00( 99.99%) + 0.0000 -0.0050 -0.0070 0.1386 -0.0030 + -0.1504 -0.0012 -0.9788 0.0023 + 77. (0.01231) BD*( 1) C 10- H 17 + ( 36.59%) 0.6049* C 10 s( 29.28%)p 2.42( 70.72%) + 0.0000 -0.5409 0.0143 0.1833 -0.0044 + 0.8157 -0.0244 -0.0874 0.0028 + ( 63.41%) -0.7963* H 17 s(100.00%) + -1.0000 -0.0028 + 78. (0.02041) BD*( 1) C 11- C 12 + ( 49.58%) 0.7041* C 11 s( 30.97%)p 2.23( 69.03%) + 0.0000 0.5565 -0.0091 0.6194 -0.0252 + -0.5276 -0.0039 0.1661 0.0033 + ( 50.42%) -0.7101* C 12 s( 27.81%)p 2.60( 72.19%) + 0.0000 0.5272 0.0136 -0.6592 -0.0234 + 0.5041 0.0021 -0.1809 -0.0007 + 79. (0.00775) BD*( 1) C 12- H 18 + ( 35.67%) 0.5972* C 12 s( 24.70%)p 3.05( 75.30%) + 0.0000 -0.4970 0.0017 0.1973 -0.0061 + 0.8314 -0.0118 0.1505 -0.0109 + ( 64.33%) -0.8021* H 18 s(100.00%) + -1.0000 -0.0018 + 80. (0.01295) BD*( 1) C 12- H 19 + ( 35.55%) 0.5963* C 12 s( 22.72%)p 3.40( 77.28%) + 0.0000 -0.4766 0.0075 -0.2099 0.0067 + -0.0809 0.0158 -0.8497 0.0047 + ( 64.45%) -0.8028* H 19 s(100.00%) + -1.0000 -0.0023 + 81. (0.00215) RY ( 1) O 1 s( 3.42%)p27.72( 94.73%)d 0.54( 1.85%) + 0.0000 -0.0001 0.1849 0.0013 0.4618 + -0.0019 0.7716 -0.0009 -0.3724 -0.0173 + 0.0657 0.0011 -0.1137 -0.0304 + 82. (0.00043) RY ( 2) O 1 s( 81.03%)p 0.23( 18.32%)d 0.01( 0.64%) + 0.0000 -0.0039 0.9002 0.0137 -0.3499 + -0.0104 0.1036 -0.0076 0.2230 -0.0436 + -0.0589 0.0095 -0.0034 -0.0311 + 83. (0.00005) RY ( 3) O 1 s( 0.52%)p25.06( 13.02%)d99.99( 86.46%) + 84. (0.00005) RY ( 4) O 1 s( 0.37%)p96.05( 35.62%)d99.99( 64.01%) + 85. (0.00002) RY ( 5) O 1 s( 12.33%)p 6.11( 75.35%)d 1.00( 12.32%) + 86. (0.00001) RY ( 6) O 1 s( 2.06%)p29.23( 60.31%)d18.24( 37.62%) + 87. (0.00001) RY ( 7) O 1 s( 0.01%)p 1.00( 2.13%)d45.96( 97.86%) + 88. (0.00000) RY ( 8) O 1 s( 0.25%)p 3.28( 0.83%)d99.99( 98.91%) + 89. (0.00000) RY ( 9) O 1 s( 0.03%)p25.23( 0.68%)d99.99( 99.30%) + 90. (0.01607) RY ( 1) C 2 s( 15.18%)p 5.59( 84.82%) + 0.0000 -0.0745 0.3824 -0.0437 0.6060 + 0.0499 -0.6042 0.0241 -0.3331 + 91. (0.00264) RY ( 2) C 2 s( 1.47%)p67.18( 98.53%) + 0.0000 0.0058 0.1210 -0.0044 0.5064 + -0.0009 0.7780 0.0044 -0.3515 + 92. (0.00204) RY ( 3) C 2 s( 5.62%)p16.79( 94.38%) + 0.0000 0.0082 0.2370 -0.0288 -0.5834 + 0.0011 -0.0076 -0.0301 -0.7757 + 93. (0.00048) RY ( 4) C 2 s( 78.06%)p 0.28( 21.94%) + 0.0000 0.0188 0.8833 -0.0124 -0.1778 + 0.0156 0.1597 0.0177 0.4020 + 94. (0.00446) RY ( 1) C 3 s( 10.95%)p 8.13( 89.05%) + 0.0000 -0.0161 0.3305 0.0153 -0.6335 + -0.0430 0.4425 -0.0230 0.5392 + 95. (0.00186) RY ( 2) C 3 s( 23.56%)p 3.24( 76.44%) + 0.0000 0.0154 0.4851 -0.0167 -0.3120 + 0.0132 -0.8164 -0.0076 0.0078 + 96. (0.00061) RY ( 3) C 3 s( 1.09%)p90.86( 98.91%) + 0.0000 -0.0085 0.1040 0.0218 0.6016 + 0.0035 -0.1613 0.0044 0.7750 + 97. (0.00044) RY ( 4) C 3 s( 64.38%)p 0.55( 35.62%) + 0.0000 -0.0097 0.8023 0.0117 0.3722 + -0.0082 0.3310 -0.0153 -0.3280 + 98. (0.00173) RY ( 1) O 4 s( 2.93%)p30.65( 89.66%)d 2.53( 7.41%) + 0.0000 -0.0127 0.1706 -0.0022 -0.0746 + 0.0020 0.8967 0.0074 -0.2950 -0.0854 + -0.1083 -0.0182 0.2313 0.0354 + 99. (0.00131) RY ( 2) O 4 s( 30.65%)p 1.53( 46.98%)d 0.73( 22.37%) + 0.0000 -0.0155 0.5534 0.0044 0.3397 + 0.0041 0.0160 -0.0048 0.5951 -0.0735 + -0.2315 -0.1497 0.2878 -0.2439 + 100. (0.00044) RY ( 3) O 4 s( 46.92%)p 0.49( 22.99%)d 0.64( 30.09%) + 0.0000 0.0101 0.6849 0.0198 0.0780 + -0.0085 -0.1886 0.0048 -0.4333 0.1441 + 0.5247 -0.0356 -0.0132 0.0577 + 101. (0.00024) RY ( 4) O 4 s( 14.56%)p 1.67( 24.31%)d 4.20( 61.13%) + 0.0000 0.0065 0.3815 -0.0270 -0.4078 + 0.0000 -0.2072 -0.0015 -0.1821 0.0070 + -0.7008 -0.0325 -0.2117 0.2724 + 102. (0.00016) RY ( 5) O 4 s( 2.62%)p24.76( 64.96%)d12.36( 32.42%) + 0.0000 0.0012 0.1620 -0.0014 -0.7186 + 0.0077 0.0975 -0.0011 0.3517 -0.3157 + 0.3363 0.0670 -0.1943 -0.2631 + 103. (0.00007) RY ( 6) O 4 s( 0.57%)p34.57( 19.54%)d99.99( 79.90%) + 104. (0.00002) RY ( 7) O 4 s( 0.14%)p62.12( 8.96%)d99.99( 90.90%) + 105. (0.00002) RY ( 8) O 4 s( 0.35%)p13.25( 4.68%)d99.99( 94.97%) + 106. (0.00001) RY ( 9) O 4 s( 1.34%)p13.92( 18.60%)d59.90( 80.07%) + 107. (0.00637) RY ( 1) C 5 s( 0.30%)p99.99( 99.70%) + 0.0000 0.0435 -0.0337 0.0192 -0.6907 + 0.0291 -0.7182 0.0041 -0.0530 + 108. (0.00477) RY ( 2) C 5 s( 0.95%)p99.99( 99.05%) + 0.0000 -0.0007 0.0976 0.0072 0.6902 + 0.0003 -0.6841 -0.0097 0.2145 + 109. (0.00125) RY ( 3) C 5 s( 61.88%)p 0.62( 38.12%) + 0.0000 0.0046 0.7866 0.0110 0.0448 + -0.0115 -0.0347 -0.0181 -0.6143 + 110. (0.00073) RY ( 4) C 5 s( 37.03%)p 1.70( 62.97%) + 0.0000 -0.0056 0.6085 -0.0093 -0.2076 + -0.0023 0.1146 0.0047 0.7572 + 111. (0.00414) RY ( 1) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0025 0.0004 0.0283 -0.8919 + -0.0287 -0.4458 0.0043 -0.0648 + 112. (0.00318) RY ( 2) C 6 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0038 0.0183 -0.0350 0.4280 + -0.0126 -0.8842 -0.0042 0.1825 + 113. (0.00043) RY ( 3) C 6 s( 57.32%)p 0.74( 42.68%) + 0.0000 -0.0024 0.7571 0.0023 0.0848 + 0.0140 -0.0763 -0.0094 -0.6430 + 114. (0.00027) RY ( 4) C 6 s( 42.60%)p 1.35( 57.40%) + 0.0000 -0.0031 0.6527 0.0020 -0.1103 + 0.0136 0.1127 0.0034 0.7409 + 115. (0.00530) RY ( 1) C 7 s( 0.87%)p99.99( 99.13%) + 0.0000 0.0058 0.0933 0.0131 0.8863 + -0.0302 -0.4270 0.0046 0.1491 + 116. (0.00333) RY ( 2) C 7 s( 0.29%)p99.99( 99.71%) + 0.0000 0.0025 0.0536 0.0335 -0.4435 + 0.0299 -0.8920 0.0002 0.0515 + 117. (0.00041) RY ( 3) C 7 s( 97.94%)p 0.02( 2.06%) + 0.0000 -0.0045 0.9896 -0.0133 -0.0688 + 0.0176 0.0981 -0.0034 0.0758 + 118. (0.00033) RY ( 4) C 7 s( 0.87%)p99.99( 99.13%) + 0.0000 -0.0005 0.0930 -0.0010 0.1058 + 0.0011 -0.1039 -0.0045 -0.9845 + 119. (0.00655) RY ( 1) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0012 -0.0010 -0.0150 0.2634 + 0.0405 -0.9544 -0.0064 0.1335 + 120. (0.00499) RY ( 2) C 8 s( 0.78%)p99.99( 99.22%) + 0.0000 -0.0187 0.0864 0.0399 0.9539 + 0.0147 0.2735 0.0030 0.0746 + 121. (0.00079) RY ( 3) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0001 0.0007 0.0005 -0.1084 + -0.0004 0.1083 -0.0038 0.9882 + 122. (0.00030) RY ( 4) C 8 s( 99.24%)p 0.01( 0.76%) + 0.0000 0.0004 0.9962 -0.0139 -0.0820 + -0.0050 -0.0246 -0.0011 -0.0070 + 123. (0.00214) RY ( 1)Br 9 s( 0.00%)p 1.00( 17.13%)d 4.84( 82.87%) + 0.0000 0.0000 0.0000 0.0000 0.0006 + 0.0000 0.0000 -0.0009 0.0448 0.0000 + 0.0000 0.0010 -0.0429 0.0000 0.0000 + 0.0085 -0.4091 0.0000 -0.0632 0.0000 + -0.8443 0.0000 -0.2882 0.0000 0.1264 + 0.0000 -0.1134 + 124. (0.00095) RY ( 2)Br 9 s( 0.00%)p 1.00( 81.91%)d 0.22( 18.09%) + 0.0000 0.0000 0.0000 0.0004 0.0066 + 0.0000 0.0000 0.0035 0.2750 0.0000 + 0.0000 -0.0076 -0.8528 0.0000 0.0000 + 0.0013 0.1270 0.0000 -0.3505 0.0000 + 0.0594 0.0000 -0.0115 0.0000 0.2326 + 0.0000 0.0154 + 125. (0.00060) RY ( 3)Br 9 s( 22.79%)p 1.66( 37.81%)d 1.73( 39.40%) + 0.0000 0.0000 0.0000 0.0064 0.4773 + 0.0000 0.0000 -0.0119 0.5775 0.0000 + 0.0000 -0.0039 0.2062 0.0000 0.0000 + -0.0009 0.0427 0.0000 -0.3284 0.0000 + -0.0666 0.0000 -0.0382 0.0000 -0.4604 + 0.0000 0.2615 + 126. (0.00024) RY ( 4)Br 9 s( 3.57%)p10.81( 38.58%)d16.20( 57.85%) + 0.0000 0.0000 0.0000 -0.0246 0.1873 + 0.0000 0.0000 -0.0959 0.5884 0.0000 + 0.0000 -0.0326 0.1660 0.0000 0.0000 + -0.0074 0.0426 0.0000 0.3838 0.0000 + 0.0978 0.0000 0.0182 0.0000 0.4686 + 0.0000 -0.4492 + 127. (0.00010) RY ( 5)Br 9 s( 0.02%)p99.99( 18.04%)d99.99( 81.94%) + 0.0000 0.0000 0.0000 -0.0010 0.0134 + 0.0000 0.0000 -0.0100 -0.1062 0.0000 + 0.0000 0.0178 0.4063 0.0000 0.0000 + -0.0032 -0.0602 0.0000 -0.7101 0.0000 + 0.1316 0.0000 0.0166 0.0000 0.5454 + 0.0000 0.0035 + 128. (0.00004) RY ( 6)Br 9 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) + 129. (0.00003) RY ( 7)Br 9 s( 7.02%)p 0.09( 0.62%)d13.15( 92.36%) + 130. (0.00002) RY ( 8)Br 9 s( 0.00%)p 1.00( 82.40%)d 0.21( 17.60%) + 131. (0.00001) RY ( 9)Br 9 s( 66.39%)p 0.37( 24.32%)d 0.14( 9.29%) + 132. (0.00567) RY ( 1) C 10 s( 1.28%)p77.39( 98.72%) + 0.0000 0.0044 0.1129 -0.0034 0.3314 + 0.0311 0.9333 -0.0058 -0.0731 + 133. (0.00369) RY ( 2) C 10 s( 0.53%)p99.99( 99.47%) + 0.0000 0.0009 0.0731 -0.0430 0.9257 + 0.0033 -0.3241 -0.0038 0.1759 + 134. (0.00055) RY ( 3) C 10 s( 96.86%)p 0.03( 3.14%) + 0.0000 -0.0056 0.9842 0.0021 -0.1214 + -0.0241 -0.0666 0.0034 0.1078 + 135. (0.00030) RY ( 4) C 10 s( 1.29%)p76.55( 98.71%) + 0.0000 -0.0004 0.1136 -0.0003 0.1289 + -0.0029 -0.1358 -0.0059 -0.9757 + 136. (0.00428) RY ( 1) C 11 s( 2.32%)p42.02( 97.68%) + 0.0000 -0.0113 0.1520 -0.0079 -0.9738 + 0.0230 -0.1668 -0.0026 -0.0115 + 137. (0.00321) RY ( 2) C 11 s( 5.05%)p18.79( 94.95%) + 0.0000 0.0076 0.2247 -0.0113 -0.1282 + -0.0116 0.9594 -0.0025 -0.1108 + 138. (0.00148) RY ( 3) C 11 s( 19.50%)p 4.13( 80.50%) + 0.0000 0.0017 0.4416 0.0112 0.1114 + -0.0030 -0.1890 -0.0033 -0.8699 + 139. (0.00052) RY ( 4) C 11 s( 73.12%)p 0.37( 26.88%) + 0.0000 -0.0026 0.8551 0.0138 0.1490 + -0.0051 -0.1247 -0.0026 0.4805 + 140. (0.00440) RY ( 1) C 12 s( 4.35%)p21.96( 95.65%) + 0.0000 0.0077 0.2085 0.0136 0.2266 + 0.0154 0.9414 0.0128 0.1353 + 141. (0.00185) RY ( 2) C 12 s( 23.55%)p 3.25( 76.45%) + 0.0000 -0.0058 0.4853 0.0249 -0.8626 + -0.0158 0.1121 -0.0023 -0.0833 + 142. (0.00065) RY ( 3) C 12 s( 68.91%)p 0.45( 31.09%) + 0.0000 -0.0029 0.8301 -0.0090 0.4511 + -0.0060 -0.2647 0.0093 -0.1927 + 143. (0.00032) RY ( 4) C 12 s( 3.16%)p30.62( 96.84%) + 0.0000 -0.0038 0.1778 0.0030 -0.0161 + 0.0060 -0.1749 0.0044 0.9682 + 144. (0.00143) RY ( 1) H 13 s(100.00%) + -0.0008 1.0000 + 145. (0.00210) RY ( 1) H 14 s(100.00%) + -0.0042 1.0000 + 146. (0.00153) RY ( 1) H 15 s(100.00%) + -0.0026 1.0000 + 147. (0.00119) RY ( 1) H 16 s(100.00%) + -0.0026 1.0000 + 148. (0.00125) RY ( 1) H 17 s(100.00%) + -0.0028 1.0000 + 149. (0.00268) RY ( 1) H 18 s(100.00%) + -0.0018 1.0000 + 150. (0.00163) RY ( 1) H 19 s(100.00%) + -0.0023 1.0000 + + + 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 + =============================================================================== + 26. LP ( 1) O 1 -- -- 111.9 316.9 -- -- -- -- + 27. LP ( 2) O 1 -- -- 66.6 235.3 -- -- -- -- + 28. LP ( 1) O 4 -- -- 80.6 76.6 -- -- -- -- + 29. LP ( 2) O 4 -- -- 28.4 293.3 -- -- -- -- + 31. LP ( 2)Br 9 -- -- 97.9 106.6 -- -- -- -- + 32. LP ( 3)Br 9 -- -- 8.5 128.3 -- -- -- -- + 33. BD ( 1) O 1- C 2 68.7 135.9 67.4 135.2 1.4 110.0 316.3 1.4 + 34. BD ( 2) O 1- C 2 68.7 135.9 146.2 185.6 88.1 147.8 190.6 88.8 + 35. BD ( 1) C 2- C 3 99.7 84.5 100.7 82.1 2.6 78.5 262.7 2.6 + 36. BD ( 1) C 2- C 12 57.6 197.5 57.5 202.8 4.4 -- -- -- + 37. BD ( 1) C 3- O 4 59.2 138.5 59.3 140.2 1.4 122.7 318.9 2.0 + 38. BD ( 1) C 3- H 13 73.8 17.6 72.8 18.6 1.4 -- -- -- + 39. BD ( 1) C 3- H 14 169.4 121.9 167.3 124.8 2.1 -- -- -- + 41. BD ( 1) C 5- C 6 98.8 137.4 99.0 134.3 3.1 81.3 318.8 1.3 + 42. BD ( 2) C 5- C 6 98.8 137.4 8.9 132.3 90.0 8.6 127.5 89.6 + 43. BD ( 1) C 5- C 11 83.8 257.8 84.1 259.9 2.1 -- -- -- + 46. BD ( 1) C 7- C 8 85.1 257.9 85.4 255.7 2.2 95.3 80.5 2.6 + 47. BD ( 2) C 7- C 8 85.1 257.9 171.2 315.5 90.1 171.2 314.3 90.0 + 50. BD ( 1) C 8- C 10 80.8 317.5 81.1 314.9 2.6 99.7 139.6 2.1 + 51. BD ( 1) C 10- C 11 85.6 17.9 -- -- -- 94.9 199.1 1.2 + 52. BD ( 2) C 10- C 11 85.6 17.9 9.9 130.2 89.4 11.9 132.1 89.5 + 54. BD ( 1) C 11- C 12 77.9 321.4 77.8 319.1 2.3 102.3 142.5 1.0 + 55. BD ( 1) C 12- H 18 100.0 257.9 100.3 257.0 1.0 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 1. CR ( 1) O 1 82. RY ( 2) O 1 0.88 21.03 0.121 + 4. CR ( 1) O 4 100. RY ( 3) O 4 0.90 21.35 0.124 + 21. CR (13)Br 9 125. RY ( 3)Br 9 0.62 3.90 0.044 + 26. LP ( 1) O 1 59. BD*( 1) C 2- C 3 1.19 1.08 0.032 + 26. LP ( 1) O 1 60. BD*( 1) C 2- C 12 1.74 1.10 0.039 + 26. LP ( 1) O 1 90. RY ( 1) C 2 13.39 1.56 0.129 + 27. LP ( 2) O 1 59. BD*( 1) C 2- C 3 29.95 0.77 0.135 + 27. LP ( 2) O 1 60. BD*( 1) C 2- C 12 27.86 0.79 0.132 + 27. LP ( 2) O 1 61. BD*( 1) C 3- O 4 1.91 0.68 0.032 + 28. LP ( 1) O 4 57. BD*( 1) O 1- C 2 0.59 1.25 0.024 + 28. LP ( 1) O 4 59. BD*( 1) C 2- C 3 4.63 1.00 0.061 + 28. LP ( 1) O 4 62. BD*( 1) C 3- H 13 1.56 1.10 0.037 + 28. LP ( 1) O 4 65. BD*( 1) C 5- C 6 0.87 1.24 0.029 + 28. LP ( 1) O 4 66. BD*( 2) C 5- C 6 1.32 0.63 0.026 + 28. LP ( 1) O 4 67. BD*( 1) C 5- C 11 5.95 1.23 0.076 + 28. LP ( 1) O 4 94. RY ( 1) C 3 1.59 1.52 0.044 + 28. LP ( 1) O 4 107. RY ( 1) C 5 2.58 1.83 0.061 + 29. LP ( 2) O 4 59. BD*( 1) C 2- C 3 3.94 0.83 0.051 + 29. LP ( 2) O 4 62. BD*( 1) C 3- H 13 0.87 0.93 0.025 + 29. LP ( 2) O 4 63. BD*( 1) C 3- H 14 9.03 0.90 0.081 + 29. LP ( 2) O 4 65. BD*( 1) C 5- C 6 3.33 1.07 0.053 + 29. LP ( 2) O 4 66. BD*( 2) C 5- C 6 27.18 0.46 0.100 + 29. LP ( 2) O 4 67. BD*( 1) C 5- C 11 2.14 1.05 0.042 + 30. LP ( 1)Br 9 120. RY ( 2) C 8 0.77 2.12 0.036 + 31. LP ( 2)Br 9 70. BD*( 1) C 7- C 8 3.16 1.01 0.050 + 31. LP ( 2)Br 9 74. BD*( 1) C 8- C 10 3.15 1.01 0.050 + 31. LP ( 2)Br 9 119. RY ( 1) C 8 1.17 1.45 0.037 + 32. LP ( 3)Br 9 71. BD*( 2) C 7- C 8 15.30 0.40 0.070 + 33. BD ( 1) O 1- C 2 61. BD*( 1) C 3- O 4 0.79 1.37 0.029 + 34. BD ( 2) O 1- C 2 62. BD*( 1) C 3- H 13 0.80 1.00 0.025 + 34. BD ( 2) O 1- C 2 63. BD*( 1) C 3- H 14 1.12 0.98 0.030 + 34. BD ( 2) O 1- C 2 78. BD*( 1) C 11- C 12 0.81 0.97 0.025 + 34. BD ( 2) O 1- C 2 80. BD*( 1) C 12- H 19 1.75 0.97 0.037 + 35. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 13 0.58 1.21 0.024 + 35. BD ( 1) C 2- C 3 79. BD*( 1) C 12- H 18 0.92 1.21 0.030 + 35. BD ( 1) C 2- C 3 81. RY ( 1) O 1 1.24 2.44 0.049 + 35. BD ( 1) C 2- C 3 140. RY ( 1) C 12 0.78 1.80 0.034 + 36. BD ( 1) C 2- C 12 61. BD*( 1) C 3- O 4 0.96 1.01 0.028 + 36. BD ( 1) C 2- C 12 75. BD*( 1) C 10- C 11 1.54 1.35 0.041 + 36. BD ( 1) C 2- C 12 76. BD*( 2) C 10- C 11 1.69 0.73 0.031 + 36. BD ( 1) C 2- C 12 78. BD*( 1) C 11- C 12 1.01 1.17 0.031 + 36. BD ( 1) C 2- C 12 79. BD*( 1) C 12- H 18 0.69 1.20 0.026 + 36. BD ( 1) C 2- C 12 80. BD*( 1) C 12- H 19 0.63 1.17 0.024 + 36. BD ( 1) C 2- C 12 81. RY ( 1) O 1 1.38 2.42 0.052 + 36. BD ( 1) C 2- C 12 94. RY ( 1) C 3 1.26 1.62 0.040 + 36. BD ( 1) C 2- C 12 138. RY ( 3) C 11 0.65 1.63 0.029 + 37. BD ( 1) C 3- O 4 57. BD*( 1) O 1- C 2 1.62 1.48 0.044 + 37. BD ( 1) C 3- O 4 65. BD*( 1) C 5- C 6 1.97 1.47 0.048 + 37. BD ( 1) C 3- O 4 66. BD*( 2) C 5- C 6 2.82 0.86 0.044 + 37. BD ( 1) C 3- O 4 107. RY ( 1) C 5 0.83 2.06 0.037 + 38. BD ( 1) C 3- H 13 58. BD*( 2) O 1- C 2 5.17 0.67 0.053 + 38. BD ( 1) C 3- H 13 60. BD*( 1) C 2- C 12 1.33 1.04 0.033 + 38. BD ( 1) C 3- H 13 64. BD*( 1) O 4- C 5 1.76 1.02 0.038 + 38. BD ( 1) C 3- H 13 99. RY ( 2) O 4 0.86 2.27 0.039 + 39. BD ( 1) C 3- H 14 58. BD*( 2) O 1- C 2 6.98 0.67 0.061 + 39. BD ( 1) C 3- H 14 60. BD*( 1) C 2- C 12 0.81 1.04 0.026 + 39. BD ( 1) C 3- H 14 92. RY ( 3) C 2 0.52 1.53 0.025 + 40. BD ( 1) O 4- C 5 62. BD*( 1) C 3- H 13 1.04 1.39 0.034 + 40. BD ( 1) O 4- C 5 65. BD*( 1) C 5- C 6 0.50 1.53 0.025 + 40. BD ( 1) O 4- C 5 68. BD*( 1) C 6- C 7 0.99 1.53 0.035 + 40. BD ( 1) O 4- C 5 75. BD*( 1) C 10- C 11 1.28 1.54 0.040 + 40. BD ( 1) O 4- C 5 95. RY ( 2) C 3 0.66 1.90 0.032 + 41. BD ( 1) C 5- C 6 61. BD*( 1) C 3- O 4 0.97 1.06 0.029 + 41. BD ( 1) C 5- C 6 67. BD*( 1) C 5- C 11 4.07 1.37 0.067 + 41. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 2.56 1.39 0.053 + 41. BD ( 1) C 5- C 6 69. BD*( 1) C 6- H 15 1.72 1.29 0.042 + 41. BD ( 1) C 5- C 6 72. BD*( 1) C 7- H 16 1.63 1.29 0.041 + 41. BD ( 1) C 5- C 6 78. BD*( 1) C 11- C 12 1.90 1.22 0.043 + 41. BD ( 1) C 5- C 6 98. RY ( 1) O 4 0.74 2.47 0.038 + 41. BD ( 1) C 5- C 6 115. RY ( 1) C 7 0.51 2.06 0.029 + 41. BD ( 1) C 5- C 6 116. RY ( 2) C 7 2.19 1.74 0.055 + 41. BD ( 1) C 5- C 6 136. RY ( 1) C 11 2.64 2.10 0.066 + 42. BD ( 2) C 5- C 6 61. BD*( 1) C 3- O 4 1.07 0.66 0.024 + 42. BD ( 2) C 5- C 6 71. BD*( 2) C 7- C 8 39.33 0.37 0.108 + 42. BD ( 2) C 5- C 6 76. BD*( 2) C 10- C 11 34.40 0.39 0.103 + 42. BD ( 2) C 5- C 6 118. RY ( 4) C 7 0.80 1.25 0.028 + 43. BD ( 1) C 5- C 11 65. BD*( 1) C 5- C 6 3.97 1.39 0.066 + 43. BD ( 1) C 5- C 11 69. BD*( 1) C 6- H 15 1.43 1.29 0.038 + 43. BD ( 1) C 5- C 11 75. BD*( 1) C 10- C 11 3.88 1.40 0.066 + 43. BD ( 1) C 5- C 11 77. BD*( 1) C 10- H 17 1.73 1.28 0.042 + 43. BD ( 1) C 5- C 11 78. BD*( 1) C 11- C 12 2.25 1.21 0.047 + 43. BD ( 1) C 5- C 11 79. BD*( 1) C 12- H 18 0.68 1.25 0.026 + 43. BD ( 1) C 5- C 11 98. RY ( 1) O 4 0.57 2.47 0.033 + 43. BD ( 1) C 5- C 11 111. RY ( 1) C 6 2.72 1.92 0.064 + 43. BD ( 1) C 5- C 11 132. RY ( 1) C 10 0.52 2.08 0.029 + 43. BD ( 1) C 5- C 11 133. RY ( 2) C 10 1.64 1.72 0.047 + 43. BD ( 1) C 5- C 11 140. RY ( 1) C 12 0.85 1.84 0.035 + 43. BD ( 1) C 5- C 11 141. RY ( 2) C 12 0.50 1.69 0.026 + 44. BD ( 1) C 6- C 7 64. BD*( 1) O 4- C 5 4.13 1.12 0.061 + 44. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 2.69 1.37 0.054 + 44. BD ( 1) C 6- C 7 69. BD*( 1) C 6- H 15 1.78 1.28 0.043 + 44. BD ( 1) C 6- C 7 70. BD*( 1) C 7- C 8 3.00 1.35 0.057 + 44. BD ( 1) C 6- C 7 72. BD*( 1) C 7- H 16 1.58 1.28 0.040 + 44. BD ( 1) C 6- C 7 73. BD*( 1) C 8-Br 9 3.79 0.88 0.052 + 44. BD ( 1) C 6- C 7 107. RY ( 1) C 5 2.33 1.96 0.060 + 44. BD ( 1) C 6- C 7 108. RY ( 2) C 5 0.68 2.02 0.033 + 44. BD ( 1) C 6- C 7 119. RY ( 1) C 8 1.75 1.79 0.050 + 44. BD ( 1) C 6- C 7 120. RY ( 2) C 8 0.92 2.07 0.039 + 45. BD ( 1) C 6- H 15 64. BD*( 1) O 4- C 5 2.05 1.00 0.040 + 45. BD ( 1) C 6- H 15 65. BD*( 1) C 5- C 6 0.90 1.25 0.030 + 45. BD ( 1) C 6- H 15 67. BD*( 1) C 5- C 11 3.16 1.23 0.056 + 45. BD ( 1) C 6- H 15 68. BD*( 1) C 6- C 7 1.12 1.25 0.033 + 45. BD ( 1) C 6- H 15 70. BD*( 1) C 7- C 8 2.66 1.23 0.051 + 45. BD ( 1) C 6- H 15 107. RY ( 1) C 5 0.82 1.83 0.035 + 45. BD ( 1) C 6- H 15 108. RY ( 2) C 5 0.74 1.90 0.034 + 45. BD ( 1) C 6- H 15 115. RY ( 1) C 7 1.35 1.92 0.045 + 46. BD ( 1) C 7- C 8 68. BD*( 1) C 6- C 7 2.59 1.39 0.054 + 46. BD ( 1) C 7- C 8 69. BD*( 1) C 6- H 15 1.63 1.30 0.041 + 46. BD ( 1) C 7- C 8 72. BD*( 1) C 7- H 16 1.98 1.30 0.045 + 46. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 10 3.79 1.38 0.064 + 46. BD ( 1) C 7- C 8 77. BD*( 1) C 10- H 17 1.76 1.29 0.042 + 46. BD ( 1) C 7- C 8 112. RY ( 2) C 6 2.52 1.94 0.062 + 46. BD ( 1) C 7- C 8 132. RY ( 1) C 10 0.98 2.09 0.040 + 46. BD ( 1) C 7- C 8 133. RY ( 2) C 10 1.22 1.72 0.041 + 47. BD ( 2) C 7- C 8 66. BD*( 2) C 5- C 6 31.19 0.39 0.099 + 47. BD ( 2) C 7- C 8 76. BD*( 2) C 10- C 11 35.91 0.40 0.107 + 47. BD ( 2) C 7- C 8 123. RY ( 1)Br 9 1.49 1.02 0.035 + 47. BD ( 2) C 7- C 8 135. RY ( 4) C 10 1.16 1.26 0.034 + 48. BD ( 1) C 7- H 16 65. BD*( 1) C 5- C 6 2.68 1.25 0.052 + 48. BD ( 1) C 7- H 16 68. BD*( 1) C 6- C 7 1.08 1.25 0.033 + 48. BD ( 1) C 7- H 16 70. BD*( 1) C 7- C 8 0.97 1.23 0.031 + 48. BD ( 1) C 7- H 16 73. BD*( 1) C 8-Br 9 0.84 0.76 0.023 + 48. BD ( 1) C 7- H 16 74. BD*( 1) C 8- C 10 2.67 1.23 0.051 + 48. BD ( 1) C 7- H 16 111. RY ( 1) C 6 0.79 1.78 0.033 + 48. BD ( 1) C 7- H 16 112. RY ( 2) C 6 0.84 1.80 0.035 + 48. BD ( 1) C 7- H 16 120. RY ( 2) C 8 1.62 1.95 0.050 + 49. BD ( 1) C 8-Br 9 68. BD*( 1) C 6- C 7 2.19 1.30 0.048 + 49. BD ( 1) C 8-Br 9 75. BD*( 1) C 10- C 11 2.30 1.31 0.049 + 49. BD ( 1) C 8-Br 9 115. RY ( 1) C 7 2.47 1.97 0.062 + 49. BD ( 1) C 8-Br 9 132. RY ( 1) C 10 2.50 1.99 0.063 + 50. BD ( 1) C 8- C 10 70. BD*( 1) C 7- C 8 3.78 1.38 0.064 + 50. BD ( 1) C 8- C 10 72. BD*( 1) C 7- H 16 1.68 1.30 0.042 + 50. BD ( 1) C 8- C 10 75. BD*( 1) C 10- C 11 3.05 1.40 0.058 + 50. BD ( 1) C 8- C 10 77. BD*( 1) C 10- H 17 2.06 1.29 0.046 + 50. BD ( 1) C 8- C 10 78. BD*( 1) C 11- C 12 2.48 1.22 0.049 + 50. BD ( 1) C 8- C 10 115. RY ( 1) C 7 1.26 2.07 0.046 + 50. BD ( 1) C 8- C 10 116. RY ( 2) C 7 0.87 1.75 0.035 + 50. BD ( 1) C 8- C 10 137. RY ( 2) C 11 2.96 2.09 0.070 + 51. BD ( 1) C 10- C 11 64. BD*( 1) O 4- C 5 3.55 1.12 0.056 + 51. BD ( 1) C 10- C 11 67. BD*( 1) C 5- C 11 4.06 1.36 0.066 + 51. BD ( 1) C 10- C 11 73. BD*( 1) C 8-Br 9 3.48 0.89 0.050 + 51. BD ( 1) C 10- C 11 74. BD*( 1) C 8- C 10 3.29 1.36 0.060 + 51. BD ( 1) C 10- C 11 77. BD*( 1) C 10- H 17 1.79 1.27 0.043 + 51. BD ( 1) C 10- C 11 78. BD*( 1) C 11- C 12 2.88 1.20 0.052 + 51. BD ( 1) C 10- C 11 108. RY ( 2) C 5 2.15 2.02 0.059 + 51. BD ( 1) C 10- C 11 119. RY ( 1) C 8 2.02 1.80 0.054 + 51. BD ( 1) C 10- C 11 120. RY ( 2) C 8 0.82 2.07 0.037 + 51. BD ( 1) C 10- C 11 140. RY ( 1) C 12 0.96 1.82 0.037 + 52. BD ( 2) C 10- C 11 60. BD*( 1) C 2- C 12 2.31 0.77 0.038 + 52. BD ( 2) C 10- C 11 66. BD*( 2) C 5- C 6 35.22 0.38 0.104 + 52. BD ( 2) C 10- C 11 71. BD*( 2) C 7- C 8 32.81 0.37 0.099 + 52. BD ( 2) C 10- C 11 80. BD*( 1) C 12- H 19 3.74 0.83 0.050 + 52. BD ( 2) C 10- C 11 121. RY ( 3) C 8 0.51 1.27 0.023 + 53. BD ( 1) C 10- H 17 67. BD*( 1) C 5- C 11 3.10 1.24 0.055 + 53. BD ( 1) C 10- H 17 70. BD*( 1) C 7- C 8 2.59 1.24 0.051 + 53. BD ( 1) C 10- H 17 73. BD*( 1) C 8-Br 9 0.82 0.76 0.022 + 53. BD ( 1) C 10- H 17 74. BD*( 1) C 8- C 10 1.01 1.24 0.032 + 53. BD ( 1) C 10- H 17 75. BD*( 1) C 10- C 11 1.27 1.26 0.036 + 53. BD ( 1) C 10- H 17 78. BD*( 1) C 11- C 12 0.60 1.08 0.023 + 53. BD ( 1) C 10- H 17 120. RY ( 2) C 8 1.73 1.95 0.052 + 53. BD ( 1) C 10- H 17 136. RY ( 1) C 11 1.22 1.97 0.044 + 53. BD ( 1) C 10- H 17 137. RY ( 2) C 11 0.60 1.95 0.031 + 54. BD ( 1) C 11- C 12 57. BD*( 1) O 1- C 2 2.30 1.33 0.049 + 54. BD ( 1) C 11- C 12 58. BD*( 2) O 1- C 2 1.75 0.72 0.032 + 54. BD ( 1) C 11- C 12 60. BD*( 1) C 2- C 12 0.73 1.10 0.025 + 54. BD ( 1) C 11- C 12 64. BD*( 1) O 4- C 5 1.17 1.07 0.032 + 54. BD ( 1) C 11- C 12 65. BD*( 1) C 5- C 6 2.22 1.32 0.048 + 54. BD ( 1) C 11- C 12 67. BD*( 1) C 5- C 11 2.11 1.30 0.047 + 54. BD ( 1) C 11- C 12 74. BD*( 1) C 8- C 10 1.56 1.30 0.040 + 54. BD ( 1) C 11- C 12 75. BD*( 1) C 10- C 11 2.87 1.33 0.055 + 54. BD ( 1) C 11- C 12 79. BD*( 1) C 12- H 18 0.84 1.18 0.028 + 54. BD ( 1) C 11- C 12 80. BD*( 1) C 12- H 19 0.88 1.15 0.028 + 54. BD ( 1) C 11- C 12 91. RY ( 2) C 2 0.55 1.81 0.028 + 54. BD ( 1) C 11- C 12 92. RY ( 3) C 2 0.65 1.58 0.029 + 54. BD ( 1) C 11- C 12 107. RY ( 1) C 5 1.45 1.91 0.047 + 54. BD ( 1) C 11- C 12 108. RY ( 2) C 5 0.77 1.97 0.035 + 54. BD ( 1) C 11- C 12 132. RY ( 1) C 10 2.01 2.01 0.057 + 55. BD ( 1) C 12- H 18 57. BD*( 1) O 1- C 2 0.82 1.25 0.029 + 55. BD ( 1) C 12- H 18 58. BD*( 2) O 1- C 2 1.32 0.65 0.026 + 55. BD ( 1) C 12- H 18 59. BD*( 1) C 2- C 3 2.61 1.00 0.046 + 55. BD ( 1) C 12- H 18 60. BD*( 1) C 2- C 12 0.56 1.02 0.021 + 55. BD ( 1) C 12- H 18 67. BD*( 1) C 5- C 11 2.37 1.23 0.048 + 55. BD ( 1) C 12- H 18 78. BD*( 1) C 11- C 12 0.76 1.07 0.025 + 55. BD ( 1) C 12- H 18 90. RY ( 1) C 2 0.69 1.48 0.029 + 56. BD ( 1) C 12- H 19 58. BD*( 2) O 1- C 2 9.18 0.64 0.069 + 56. BD ( 1) C 12- H 19 76. BD*( 2) C 10- C 11 6.28 0.63 0.056 + 56. BD ( 1) C 12- H 19 78. BD*( 1) C 11- C 12 0.60 1.07 0.023 + 56. BD ( 1) C 12- H 19 92. RY ( 3) C 2 0.58 1.50 0.026 + 56. BD ( 1) C 12- H 19 138. RY ( 3) C 11 0.64 1.53 0.028 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99990 -19.15349 82(g) + 2. CR ( 1) C 2 1.99990 -10.33776 + 3. CR ( 1) C 3 1.99976 -10.30153 + 4. CR ( 1) O 4 1.99986 -19.19096 100(g) + 5. CR ( 1) C 5 1.99986 -10.30618 + 6. CR ( 1) C 6 1.99985 -10.24888 + 7. CR ( 1) C 7 1.99986 -10.25455 + 8. CR ( 1) C 8 1.99989 -10.29576 + 9. CR ( 1)Br 9 2.00000 -20.44782 + 10. CR ( 2)Br 9 2.00000 -451.11314 + 11. CR ( 3)Br 9 1.99999 -80.06271 + 12. CR ( 4)Br 9 2.00000 -7.16559 + 13. CR ( 5)Br 9 1.99999 -55.68085 + 14. CR ( 6)Br 9 2.00000 -7.15374 + 15. CR ( 7)Br 9 1.99999 -55.67790 + 16. CR ( 8)Br 9 2.00000 -7.15245 + 17. CR ( 9)Br 9 2.00000 -55.67754 + 18. CR (10)Br 9 1.99960 -2.77408 + 19. CR (11)Br 9 1.99987 -2.77306 + 20. CR (12)Br 9 1.99998 -2.76377 + 21. CR (13)Br 9 1.99952 -2.77415 125(g) + 22. CR (14)Br 9 1.99980 -2.76660 + 23. CR ( 1) C 10 1.99985 -10.25652 + 24. CR ( 1) C 11 1.99989 -10.26425 + 25. CR ( 1) C 12 1.99975 -10.25788 + 26. LP ( 1) O 1 1.98041 -0.65311 90(v),60(v),59(v) + 27. LP ( 2) O 1 1.87718 -0.34269 59(v),60(v),61(r) + 28. LP ( 1) O 4 1.96200 -0.57470 67(v),59(v),107(v),94(v) + 62(v),66(v),65(v),57(r) + 29. LP ( 2) O 4 1.87803 -0.40176 66(v),63(v),59(v),65(v) + 67(v),62(v) + 30. LP ( 1)Br 9 1.99726 -0.75953 120(v) + 31. LP ( 2)Br 9 1.98144 -0.36344 70(v),74(v),119(v) + 32. LP ( 3)Br 9 1.94750 -0.35882 71(v) + 33. BD ( 1) O 1- C 2 1.99663 -1.03030 61(v) + 34. BD ( 2) O 1- C 2 1.99130 -0.47495 80(v),63(v),78(v),62(v) + 35. BD ( 1) C 2- C 3 1.99201 -0.68756 81(v),79(v),140(v),62(g) + 36. BD ( 1) C 2- C 12 1.98348 -0.67223 76(v),75(v),81(v),94(v) + 78(g),61(v),79(g),138(v) + 80(g) + 37. BD ( 1) C 3- O 4 1.98323 -0.80660 66(v),65(v),57(v),107(v) + 38. BD ( 1) C 3- H 13 1.97556 -0.59978 58(v),64(v),60(v),99(v) + 39. BD ( 1) C 3- H 14 1.97545 -0.59844 58(v),60(v),92(v) + 40. BD ( 1) O 4- C 5 1.99073 -0.86462 75(v),62(v),68(v),95(v) + 65(g) + 41. BD ( 1) C 5- C 6 1.97833 -0.72180 67(g),136(v),68(g),116(v) + 78(v),69(g),72(v),61(v) + 98(v),115(v) + 42. BD ( 2) C 5- C 6 1.65229 -0.32906 71(v),76(v),61(v),118(v) + 43. BD ( 1) C 5- C 11 1.97392 -0.72140 65(g),75(g),111(v),78(g) + 77(v),133(v),69(v),140(v) + 79(v),98(v),132(v),141(v) + 44. BD ( 1) C 6- C 7 1.97068 -0.70383 64(v),73(v),70(g),65(g) + 107(v),69(g),119(v),72(g) + 120(v),108(v) + 45. BD ( 1) C 6- H 15 1.98009 -0.58251 67(v),70(v),64(v),115(v) + 68(g),65(g),107(v),108(v) + 46. BD ( 1) C 7- C 8 1.98052 -0.72566 74(g),68(g),112(v),72(g) + 77(v),69(v),133(v),132(v) + 47. BD ( 2) C 7- C 8 1.68804 -0.33581 76(v),66(v),123(v),135(v) + 48. BD ( 1) C 7- H 16 1.98172 -0.58418 65(v),74(v),120(v),68(g) + 70(g),112(v),73(v),111(v) + 49. BD ( 1) C 8-Br 9 1.98735 -0.63362 132(v),115(v),75(v),68(v) + 50. BD ( 1) C 8- C 10 1.97956 -0.72543 70(g),75(g),137(v),78(v) + 77(g),72(v),115(v),116(v) + 51. BD ( 1) C 10- C 11 1.96583 -0.70711 67(g),64(v),73(v),74(g) + 78(g),108(v),119(v),77(g) + 140(v),120(v) + 52. BD ( 2) C 10- C 11 1.68246 -0.32776 66(v),71(v),80(v),60(v) + 121(v) + 53. BD ( 1) C 10- H 17 1.98085 -0.58538 67(v),70(v),120(v),75(g) + 136(v),74(g),73(v),137(v) + 78(v) + 54. BD ( 1) C 11- C 12 1.96936 -0.65328 75(g),57(v),65(v),67(g) + 132(v),58(v),74(v),107(v) + 64(v),80(g),79(g),108(v) + 60(g),92(v),91(v) + 55. BD ( 1) C 12- H 18 1.98131 -0.57794 59(v),67(v),58(v),57(v) + 78(g),90(v),60(g) + 56. BD ( 1) C 12- H 19 1.95312 -0.57295 58(v),76(v),138(v),78(g) + 92(v) + ------ non-Lewis ---------------------------------- + 57. BD*( 1) O 1- C 2 0.01047 0.67203 + 58. BD*( 2) O 1- C 2 0.07252 0.06985 + 59. BD*( 1) C 2- C 3 0.07641 0.42469 + 60. BD*( 1) C 2- C 12 0.06494 0.44436 + 61. BD*( 1) C 3- O 4 0.01717 0.33511 + 62. BD*( 1) C 3- H 13 0.00999 0.52557 + 63. BD*( 1) C 3- H 14 0.02049 0.50265 + 64. BD*( 1) O 4- C 5 0.02450 0.41691 + 65. BD*( 1) C 5- C 6 0.02393 0.66542 + 66. BD*( 2) C 5- C 6 0.37976 0.05547 + 67. BD*( 1) C 5- C 11 0.03342 0.65100 + 68. BD*( 1) C 6- C 7 0.01523 0.66885 + 69. BD*( 1) C 6- H 15 0.01065 0.57316 + 70. BD*( 1) C 7- C 8 0.02189 0.65024 + 71. BD*( 2) C 7- C 8 0.39521 0.04491 + 72. BD*( 1) C 7- H 16 0.01120 0.57291 + 73. BD*( 1) C 8-Br 9 0.02372 0.17941 + 74. BD*( 1) C 8- C 10 0.02139 0.65028 + 75. BD*( 1) C 10- C 11 0.02278 0.67417 + 76. BD*( 2) C 10- C 11 0.35484 0.06175 + 77. BD*( 1) C 10- H 17 0.01231 0.56268 + 78. BD*( 1) C 11- C 12 0.02041 0.49358 + 79. BD*( 1) C 12- H 18 0.00775 0.52634 + 80. BD*( 1) C 12- H 19 0.01295 0.49851 + 81. RY ( 1) O 1 0.00215 1.74797 + 82. RY ( 2) O 1 0.00043 1.87404 + 83. RY ( 3) O 1 0.00005 2.13428 + 84. RY ( 4) O 1 0.00005 2.22409 + 85. RY ( 5) O 1 0.00002 1.58318 + 86. RY ( 6) O 1 0.00001 1.89590 + 87. RY ( 7) O 1 0.00001 2.13559 + 88. RY ( 8) O 1 0.00000 1.90996 + 89. RY ( 9) O 1 0.00000 1.87567 + 90. RY ( 1) C 2 0.01607 0.90619 + 91. RY ( 2) C 2 0.00264 1.15561 + 92. RY ( 3) C 2 0.00204 0.93018 + 93. RY ( 4) C 2 0.00048 0.89633 + 94. RY ( 1) C 3 0.00446 0.94648 + 95. RY ( 2) C 3 0.00186 1.03557 + 96. RY ( 3) C 3 0.00061 1.05459 + 97. RY ( 4) C 3 0.00044 1.02162 + 98. RY ( 1) O 4 0.00173 1.74789 + 99. RY ( 2) O 4 0.00131 1.66816 + 100. RY ( 3) O 4 0.00044 2.15602 + 101. RY ( 4) O 4 0.00024 2.20569 + 102. RY ( 5) O 4 0.00016 2.11408 + 103. RY ( 6) O 4 0.00007 2.02128 + 104. RY ( 7) O 4 0.00002 1.97175 + 105. RY ( 8) O 4 0.00002 2.09751 + 106. RY ( 9) O 4 0.00001 1.94506 + 107. RY ( 1) C 5 0.00637 1.25237 + 108. RY ( 2) C 5 0.00477 1.31397 + 109. RY ( 3) C 5 0.00125 0.91008 + 110. RY ( 4) C 5 0.00073 0.90024 + 111. RY ( 1) C 6 0.00414 1.19565 + 112. RY ( 2) C 6 0.00318 1.21559 + 113. RY ( 3) C 6 0.00043 0.81268 + 114. RY ( 4) C 6 0.00027 0.83944 + 115. RY ( 1) C 7 0.00530 1.34078 + 116. RY ( 2) C 7 0.00333 1.01989 + 117. RY ( 3) C 7 0.00041 0.72110 + 118. RY ( 4) C 7 0.00033 0.92520 + 119. RY ( 1) C 8 0.00655 1.08795 + 120. RY ( 2) C 8 0.00499 1.36378 + 121. RY ( 3) C 8 0.00079 0.94513 + 122. RY ( 4) C 8 0.00030 0.71085 + 123. RY ( 1)Br 9 0.00214 0.68150 + 124. RY ( 2)Br 9 0.00095 0.74539 + 125. RY ( 3)Br 9 0.00060 1.12469 + 126. RY ( 4)Br 9 0.00024 0.81260 + 127. RY ( 5)Br 9 0.00010 0.93839 + 128. RY ( 6)Br 9 0.00004 0.64628 + 129. RY ( 7)Br 9 0.00003 0.67262 + 130. RY ( 8)Br 9 0.00002 0.76719 + 131. RY ( 9)Br 9 0.00001 0.71719 + 132. RY ( 1) C 10 0.00567 1.35987 + 133. RY ( 2) C 10 0.00369 0.99841 + 134. RY ( 3) C 10 0.00055 0.71898 + 135. RY ( 4) C 10 0.00030 0.92646 + 136. RY ( 1) C 11 0.00428 1.38126 + 137. RY ( 2) C 11 0.00321 1.36819 + 138. RY ( 3) C 11 0.00148 0.95766 + 139. RY ( 4) C 11 0.00052 0.83563 + 140. RY ( 1) C 12 0.00440 1.11573 + 141. RY ( 2) C 12 0.00185 0.97252 + 142. RY ( 3) C 12 0.00065 1.13227 + 143. RY ( 4) C 12 0.00032 0.98956 + 144. RY ( 1) H 13 0.00143 0.58569 + 145. RY ( 1) H 14 0.00210 0.60272 + 146. RY ( 1) H 15 0.00153 0.61425 + 147. RY ( 1) H 16 0.00119 0.60953 + 148. RY ( 1) H 17 0.00125 0.62374 + 149. RY ( 1) H 18 0.00268 0.62393 + 150. RY ( 1) H 19 0.00163 0.61220 + ------------------------------- + Total Lewis 110.21479 ( 98.4061%) + Valence non-Lewis 1.66394 ( 1.4857%) + Rydberg non-Lewis 0.12126 ( 0.1083%) + ------------------------------- + Total unit 1 112.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 4 2 9 3 END + BOND D 1 2 S 2 3 S 2 12 S 3 4 S 3 13 S 3 14 S 4 5 D 5 6 S 5 11 S 6 7 S 6 15 + D 7 8 S 7 16 S 8 9 S 8 10 D 10 11 S 10 17 S 11 12 S 12 18 S 12 19 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.44782 9. CR ( 1)Br 9 + 2. 2.00000 -451.11314 10. CR ( 2)Br 9 + 3. 2.00000 -7.16559 12. CR ( 4)Br 9 + 4. 2.00000 -7.15374 14. CR ( 6)Br 9 + 5. 2.00000 -7.15245 16. CR ( 8)Br 9 + 6. 2.00000 -55.67754 17. CR ( 9)Br 9 + 7. 1.99999 -80.06271 11. CR ( 3)Br 9 + 8. 1.99999 -55.67790 15. CR ( 7)Br 9 + 9. 1.99999 -55.68085 13. CR ( 5)Br 9 + 10. 1.99998 -2.76377 20. CR (12)Br 9 + 11. 1.99990 -10.33776 2. CR ( 1) C 2 + 12. 1.99990 -19.15349 1. CR ( 1) O 1 + 13. 1.99989 -10.26425 24. CR ( 1) C 11 + 14. 1.99989 -10.29576 8. CR ( 1) C 8 + 15. 1.99987 -2.77306 19. CR (11)Br 9 + 16. 1.99986 -10.25455 7. CR ( 1) C 7 + 17. 1.99986 -10.30618 5. CR ( 1) C 5 + 18. 1.99986 -19.19096 4. CR ( 1) O 4 + 19. 1.99985 -10.24888 6. CR ( 1) C 6 + 20. 1.99985 -10.25652 23. CR ( 1) C 10 + 21. 1.99980 -2.76660 22. CR (14)Br 9 + 22. 1.99976 -10.30153 3. CR ( 1) C 3 + 23. 1.99975 -10.25788 25. CR ( 1) C 12 + 24. 1.99960 -2.77408 18. CR (10)Br 9 + 25. 1.99952 -2.77415 21. CR (13)Br 9 + 26. 1.99726 -0.75953 30. LP ( 1)Br 9 + 27. 1.99663 -1.03030 33. BD ( 1) O 1- C 2 + 28. 1.99201 -0.68756 35. BD ( 1) C 2- C 3 + 29. 1.99130 -0.47495 34. BD ( 2) O 1- C 2 + 30. 1.99073 -0.86462 40. BD ( 1) O 4- C 5 + 31. 1.98735 -0.63362 49. BD ( 1) C 8-Br 9 + 32. 1.98348 -0.67223 36. BD ( 1) C 2- C 12 + 33. 1.98323 -0.80660 37. BD ( 1) C 3- O 4 + 34. 1.98172 -0.58418 48. BD ( 1) C 7- H 16 + 35. 1.98144 -0.36344 31. LP ( 2)Br 9 + 36. 1.98131 -0.57794 55. BD ( 1) C 12- H 18 + 37. 1.98085 -0.58538 53. BD ( 1) C 10- H 17 + 38. 1.98052 -0.72566 46. BD ( 1) C 7- C 8 + 39. 1.98041 -0.65311 26. LP ( 1) O 1 + 40. 1.98009 -0.58251 45. BD ( 1) C 6- H 15 + 41. 1.97956 -0.72543 50. BD ( 1) C 8- C 10 + 42. 1.97833 -0.72180 41. BD ( 1) C 5- C 6 + 43. 1.97556 -0.59978 38. BD ( 1) C 3- H 13 + 44. 1.97545 -0.59844 39. BD ( 1) C 3- H 14 + 45. 1.97392 -0.72140 43. BD ( 1) C 5- C 11 + 46. 1.97068 -0.70383 44. BD ( 1) C 6- C 7 + 47. 1.96936 -0.65328 54. BD ( 1) C 11- C 12 + 48. 1.96583 -0.70711 51. BD ( 1) C 10- C 11 + 49. 1.96200 -0.57470 28. LP ( 1) O 4 + 50. 1.95312 -0.57295 56. BD ( 1) C 12- H 19 + 51. 1.94750 -0.35882 32. LP ( 3)Br 9 + 52. 1.87803 -0.40176 29. LP ( 2) O 4 + 53. 1.87718 -0.34269 27. LP ( 2) O 1 + 54. 1.68804 -0.33581 47. BD ( 2) C 7- C 8 + 55. 1.68246 -0.32776 52. BD ( 2) C 10- C 11 + 56. 1.65229 -0.32906 42. BD ( 2) C 5- C 6 + 57. 0.39521 0.04491 71. BD*( 2) C 7- C 8 + 58. 0.37976 0.05547 66. BD*( 2) C 5- C 6 + 59. 0.35484 0.06175 76. BD*( 2) C 10- C 11 + 60. 0.07641 0.42469 59. BD*( 1) C 2- C 3 + 61. 0.07252 0.06985 58. BD*( 2) O 1- C 2 + 62. 0.06494 0.44436 60. BD*( 1) C 2- C 12 + 63. 0.03342 0.65100 67. BD*( 1) C 5- C 11 + 64. 0.02450 0.41691 64. BD*( 1) O 4- C 5 + 65. 0.02393 0.66542 65. BD*( 1) C 5- C 6 + 66. 0.02372 0.17941 73. BD*( 1) C 8-Br 9 + 67. 0.02278 0.67417 75. BD*( 1) C 10- C 11 + 68. 0.02189 0.65024 70. BD*( 1) C 7- C 8 + 69. 0.02139 0.65028 74. BD*( 1) C 8- C 10 + 70. 0.02049 0.50265 63. BD*( 1) C 3- H 14 + 71. 0.02041 0.49358 78. BD*( 1) C 11- C 12 + 72. 0.01717 0.33511 61. BD*( 1) C 3- O 4 + 73. 0.01607 0.90619 90. RY ( 1) C 2 + 74. 0.01523 0.66885 68. BD*( 1) C 6- C 7 + 75. 0.01295 0.49851 80. BD*( 1) C 12- H 19 + 76. 0.01231 0.56268 77. BD*( 1) C 10- H 17 + 77. 0.01120 0.57291 72. BD*( 1) C 7- H 16 + 78. 0.01065 0.57316 69. BD*( 1) C 6- H 15 + 79. 0.01047 0.67203 57. BD*( 1) O 1- C 2 + 80. 0.00999 0.52557 62. BD*( 1) C 3- H 13 + 81. 0.00775 0.52634 79. BD*( 1) C 12- H 18 + 82. 0.00655 1.08795 119. RY ( 1) C 8 + 83. 0.00637 1.25237 107. RY ( 1) C 5 + 84. 0.00567 1.35987 132. RY ( 1) C 10 + 85. 0.00530 1.34078 115. RY ( 1) C 7 + 86. 0.00499 1.36378 120. RY ( 2) C 8 + 87. 0.00477 1.31397 108. RY ( 2) C 5 + 88. 0.00446 0.94648 94. RY ( 1) C 3 + 89. 0.00440 1.11573 140. RY ( 1) C 12 + 90. 0.00428 1.38126 136. RY ( 1) C 11 + 91. 0.00414 1.19565 111. RY ( 1) C 6 + 92. 0.00369 0.99841 133. RY ( 2) C 10 + 93. 0.00333 1.01989 116. RY ( 2) C 7 + 94. 0.00321 1.36819 137. RY ( 2) C 11 + 95. 0.00318 1.21559 112. RY ( 2) C 6 + 96. 0.00268 0.62393 149. RY ( 1) H 18 + 97. 0.00264 1.15561 91. RY ( 2) C 2 + 98. 0.00215 1.74797 81. RY ( 1) O 1 + 99. 0.00214 0.68150 123. RY ( 1)Br 9 + 100. 0.00210 0.60272 145. RY ( 1) H 14 + 101. 0.00204 0.93018 92. RY ( 3) C 2 + 102. 0.00186 1.03557 95. RY ( 2) C 3 + 103. 0.00185 0.97252 141. RY ( 2) C 12 + 104. 0.00173 1.74789 98. RY ( 1) O 4 + 105. 0.00163 0.61220 150. RY ( 1) H 19 + 106. 0.00153 0.61425 146. RY ( 1) H 15 + 107. 0.00148 0.95766 138. RY ( 3) C 11 + 108. 0.00143 0.58569 144. RY ( 1) H 13 + 109. 0.00131 1.66816 99. RY ( 2) O 4 + 110. 0.00125 0.62374 148. RY ( 1) H 17 + 111. 0.00125 0.91008 109. RY ( 3) C 5 + 112. 0.00119 0.60953 147. RY ( 1) H 16 + 113. 0.00095 0.74539 124. RY ( 2)Br 9 + 114. 0.00079 0.94513 121. RY ( 3) C 8 + 115. 0.00073 0.90024 110. RY ( 4) C 5 + 116. 0.00065 1.13227 142. RY ( 3) C 12 + 117. 0.00061 1.05459 96. RY ( 3) C 3 + 118. 0.00060 1.12469 125. RY ( 3)Br 9 + 119. 0.00055 0.71898 134. RY ( 3) C 10 + 120. 0.00052 0.83563 139. RY ( 4) C 11 + 121. 0.00048 0.89633 93. RY ( 4) C 2 + 122. 0.00044 1.02162 97. RY ( 4) C 3 + 123. 0.00044 2.15602 100. RY ( 3) O 4 + 124. 0.00043 1.87404 82. RY ( 2) O 1 + 125. 0.00043 0.81268 113. RY ( 3) C 6 + 126. 0.00041 0.72110 117. RY ( 3) C 7 + 127. 0.00033 0.92520 118. RY ( 4) C 7 + 128. 0.00032 0.98956 143. RY ( 4) C 12 + 129. 0.00030 0.92646 135. RY ( 4) C 10 + 130. 0.00030 0.71085 122. RY ( 4) C 8 + 131. 0.00027 0.83944 114. RY ( 4) C 6 + 132. 0.00024 2.20569 101. RY ( 4) O 4 + 133. 0.00024 0.81260 126. RY ( 4)Br 9 + 134. 0.00016 2.11408 102. RY ( 5) O 4 + 135. 0.00010 0.93839 127. RY ( 5)Br 9 + 136. 0.00007 2.02128 103. RY ( 6) O 4 + 137. 0.00005 2.13428 83. RY ( 3) O 1 + 138. 0.00005 2.22409 84. RY ( 4) O 1 + 139. 0.00004 0.64628 128. RY ( 6)Br 9 + 140. 0.00002 1.97175 104. RY ( 7) O 4 + 141. 0.00003 0.67262 129. RY ( 7)Br 9 + 142. 0.00002 1.58318 85. RY ( 5) O 1 + 143. 0.00002 0.76719 130. RY ( 8)Br 9 + 144. 0.00002 2.09751 105. RY ( 8) O 4 + 145. 0.00001 1.89590 86. RY ( 6) O 1 + 146. 0.00001 0.71719 131. RY ( 9)Br 9 + 147. 0.00001 2.13559 87. RY ( 7) O 1 + 148. 0.00001 1.94506 106. RY ( 9) O 4 + 149. 0.00000 1.90996 88. RY ( 8) O 1 + 150. 0.00000 1.87567 89. RY ( 9) O 1 + + NBO analysis completed in 0.68 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 644591 words (4.92 MB) + Maximum scratch memory used by G16NBO was 43128 words (0.33 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-804338.EUF" + Read unf file /home/rpaton/opt/midi/Gau-804338.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr47_wb97xd_popncreated by GaussianPrep + NAtoms= 19 NBasis= 150 NBsUse= 150 ICharg= 0 Multip= 1 NE= 112 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 150 LenBuf= 2048 NRI=1 N= 150 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 22500 LenBuf= 2048 NRI=1 N= 150 150 + Store file 10524 Len= 22500. + NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 2048 NRI=1 N= 19 + Recovered energy= -3056.61094956 dipole= 0.144653993847 0.366704757179 0.118850418309 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1O2\RPATON\25-Sep-2024\0\\# pop + =(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr47_wb97xd_popncreated + by GaussianPrep\\0,1\O,0,-4.109919,-1.630722,0.585986\C,0,-3.298579,- + 0.844315,0.144959\C,0,-3.442827,0.660766,0.403285\O,0,-2.518027,1.4776 + 41,-0.332009\C,0,-1.212342,1.041167,-0.208586\C,0,-0.201379,1.969279,0 + .004793\C,0,1.117978,1.540279,0.09029\C,0,1.409152,0.186066,-0.028205\ + Br,0,3.206462,-0.406892,0.110128\C,0,0.39717,-0.74077,-0.250961\C,0,-0 + .919538,-0.314696,-0.358131\C,0,-2.070795,-1.232337,-0.6735\H,0,-4.444 + 867,0.978749,0.097656\H,0,-3.335515,0.833408,1.486767\H,0,-0.462596,3. + 017789,0.104758\H,0,1.916902,2.255313,0.259203\H,0,0.638091,-1.795408, + -0.355692\H,0,-1.844914,-2.286553,-0.483742\H,0,-2.342752,-1.130055,-1 + .738911\\Version=ES64L-G16RevC.01\State=1-A\HF=-3056.6109496\RMSD=9.29 + 1e-09\Dipole=-0.144654,0.3667048,-0.1188504\Quadrupole=-2.5543231,2.31 + 03568,0.2439663,-3.30116,1.5536379,3.0008978\PG=C01 [X(C9H7Br1O2)]\\@ + The archive entry for this job was punched. + + + A warm smile is the universal language of kindness. + -- William Arthur Ward + Job cpu time: 0 days 0 hours 3 minutes 33.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 9.2 seconds. + File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:38:23 2024. diff --git a/tests/arbr12/midi/fukui/arbr48_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr48_wb97xd_popn.log new file mode 100644 index 0000000..7717d89 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr48_wb97xd_popn.log @@ -0,0 +1,2507 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr48_wb97xd_popn.com + Output=popn/arbr48_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-810827.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 810828. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr48_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr48_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.50937 -0.90173 0.01261 + C 1.83537 -0.00802 -0.00507 + C 0.66404 -0.75454 -0.00264 + C -0.57897 -0.12123 -0.01064 + I -2.36455 -1.21507 -0.00202 + C -0.60592 1.26549 -0.02 + C 0.57156 2.01138 -0.02706 + C 1.80092 1.38691 -0.02123 + C 0.20605 3.47488 -0.0859 + C -1.33702 3.41304 0.13389 + O -1.74082 2.01669 -0.03345 + H 0.71737 -1.83816 0.00899 + H 2.72436 1.95876 -0.0306 + H 0.70009 4.06877 0.6915 + H 0.45878 3.90924 -1.0623 + H -1.90385 4.00127 -0.59211 + H -1.61339 3.71845 1.15007 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.509371 -0.901726 0.012605 + 2 6 0 1.835367 -0.008024 -0.005071 + 3 6 0 0.664042 -0.754539 -0.002642 + 4 6 0 -0.578970 -0.121234 -0.010640 + 5 53 0 -2.364548 -1.215072 -0.002022 + 6 6 0 -0.605917 1.265492 -0.019999 + 7 6 0 0.571558 2.011383 -0.027059 + 8 6 0 1.800922 1.386907 -0.021227 + 9 6 0 0.206050 3.474880 -0.085903 + 10 6 0 -1.337016 3.413036 0.133889 + 11 8 0 -1.740816 2.016687 -0.033451 + 12 1 0 0.717370 -1.838164 0.008993 + 13 1 0 2.724363 1.958760 -0.030600 + 14 1 0 0.700088 4.068766 0.691502 + 15 1 0 0.458775 3.909235 -1.062298 + 16 1 0 -1.903847 4.001275 -0.592113 + 17 1 0 -1.613391 3.718445 1.150065 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.897710 0.000000 + 3 C 2.849174 1.388990 0.000000 + 4 C 4.162240 2.416996 1.395069 0.000000 + 5 I 5.882289 4.369927 3.063405 2.094002 0.000000 + 6 C 4.651182 2.753531 2.386131 1.387019 3.040774 + 7 C 4.137454 2.382373 2.767575 2.423229 4.362494 + 8 C 2.856183 1.395450 2.424589 2.817532 4.911395 + 9 C 5.484188 3.846015 4.254959 3.681570 5.348893 + 10 C 6.489942 4.667652 4.625101 3.617539 4.742750 + 11 O 6.006973 4.109665 3.669330 2.433334 3.291549 + 12 H 2.944860 2.144651 1.084999 2.151449 3.144294 + 13 H 2.966561 2.158519 3.407007 3.903688 5.997586 + 14 H 5.749675 4.288856 4.873131 4.436789 6.147513 + 15 H 5.797146 4.284583 4.787044 4.292736 5.945911 + 16 H 7.328576 5.513694 5.436846 4.369038 5.269794 + 17 H 6.991601 5.207191 5.150051 4.142511 5.121634 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.393862 0.000000 + 8 C 2.409900 1.378891 0.000000 + 9 C 2.354789 1.509597 2.628199 0.000000 + 10 C 2.273793 2.373434 3.738437 1.559867 0.000000 + 11 O 1.361055 2.312389 3.597316 2.432975 1.463164 + 12 H 3.374109 3.852476 3.402364 5.338435 5.640142 + 13 H 3.401690 2.153451 1.086208 2.939996 4.317033 + 14 H 3.173362 2.183043 2.985328 1.095962 2.211494 + 15 H 3.034688 2.164782 3.040942 1.098126 2.214033 + 16 H 3.081630 3.225924 4.570136 2.232713 1.092887 + 17 H 2.898453 3.012256 4.297153 2.212986 1.096481 + 11 12 13 14 15 + 11 O 0.000000 + 12 H 4.572128 0.000000 + 13 H 4.465556 4.294906 0.000000 + 14 H 3.270260 5.946254 3.011851 0.000000 + 15 H 3.078712 5.852105 3.162537 1.777497 0.000000 + 16 H 2.068157 6.428931 5.089940 2.903911 2.410711 + 17 H 2.076759 6.132732 4.827688 2.384364 3.037239 + 16 17 + 16 H 0.000000 + 17 H 1.788726 0.000000 + Stoichiometry C8H6BrIO + Framework group C1[X(C8H6BrIO)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.509371 -0.901727 0.012605 + 2 6 0 1.835367 -0.008024 -0.005071 + 3 6 0 0.664042 -0.754539 -0.002642 + 4 6 0 -0.578970 -0.121234 -0.010640 + 5 53 0 -2.364548 -1.215071 -0.002022 + 6 6 0 -0.605917 1.265492 -0.019999 + 7 6 0 0.571559 2.011383 -0.027059 + 8 6 0 1.800922 1.386907 -0.021227 + 9 6 0 0.206051 3.474880 -0.085903 + 10 6 0 -1.337015 3.413036 0.133889 + 11 8 0 -1.740815 2.016688 -0.033451 + 12 1 0 0.717370 -1.838164 0.008993 + 13 1 0 2.724364 1.958759 -0.030600 + 14 1 0 0.700089 4.068766 0.691502 + 15 1 0 0.458776 3.909235 -1.062298 + 16 1 0 -1.903846 4.001276 -0.592113 + 17 1 0 -1.613390 3.718446 1.150065 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6617416 0.2706318 0.1926138 + Standard basis: MIDIx (5D, 7F) + There are 167 symmetry adapted cartesian basis functions of A symmetry. + There are 161 symmetry adapted basis functions of A symmetry. + 161 basis functions, 315 primitive gaussians, 167 cartesian basis functions + 75 alpha electrons 75 beta electrons + nuclear repulsion energy 1335.0862353240 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1335.0755879092 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 161 RedAO= T EigKep= 1.09D-03 NBF= 161 + NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 1.15D-01 ExpMax= 1.44D+04 ExpMxC= 1.44D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -9833.63791585 A.U. after 16 cycles + NFock= 16 Conv=0.81D-08 -V/T= 1.9995 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- **********-480.14791-175.90770-164.64864-164.64612 + Alpha occ. eigenvalues -- -164.64601 -62.58176 -56.17078 -56.16649 -56.16631 + Alpha occ. eigenvalues -- -35.93283 -31.09241 -31.08704 -31.08691 -23.03275 + Alpha occ. eigenvalues -- -23.03035 -23.03010 -23.02593 -23.02589 -19.19730 + Alpha occ. eigenvalues -- -10.31452 -10.30591 -10.29573 -10.28970 -10.26492 + Alpha occ. eigenvalues -- -10.26267 -10.26133 -10.26072 -8.89015 -6.67509 + Alpha occ. eigenvalues -- -6.66057 -6.66055 -6.48994 -4.79232 -4.77729 + Alpha occ. eigenvalues -- -4.77704 -2.77814 -2.77319 -2.77289 -2.76105 + Alpha occ. eigenvalues -- -2.76100 -2.15753 -2.15220 -2.15219 -2.13893 + Alpha occ. eigenvalues -- -2.13891 -1.18728 -1.00057 -0.92393 -0.91412 + Alpha occ. eigenvalues -- -0.85885 -0.83662 -0.76979 -0.74236 -0.70432 + Alpha occ. eigenvalues -- -0.68530 -0.61511 -0.60594 -0.59225 -0.55641 + Alpha occ. eigenvalues -- -0.52101 -0.50840 -0.50113 -0.49860 -0.49113 + Alpha occ. eigenvalues -- -0.45863 -0.44602 -0.43473 -0.41913 -0.38449 + Alpha occ. eigenvalues -- -0.36425 -0.36051 -0.33307 -0.31644 -0.28752 + Alpha virt. eigenvalues -- 0.04362 0.04718 0.06719 0.09731 0.16699 + Alpha virt. eigenvalues -- 0.18838 0.20148 0.21020 0.22791 0.23969 + Alpha virt. eigenvalues -- 0.24821 0.27531 0.29161 0.30718 0.35105 + Alpha virt. eigenvalues -- 0.37583 0.39838 0.41558 0.42894 0.43837 + Alpha virt. eigenvalues -- 0.48127 0.49456 0.50721 0.53983 0.55146 + Alpha virt. eigenvalues -- 0.58409 0.59462 0.61667 0.64236 0.64306 + Alpha virt. eigenvalues -- 0.64559 0.64673 0.65167 0.65448 0.66824 + Alpha virt. eigenvalues -- 0.67962 0.68828 0.70835 0.71890 0.73050 + Alpha virt. eigenvalues -- 0.75549 0.79665 0.82032 0.83482 0.84888 + Alpha virt. eigenvalues -- 0.86614 0.88301 0.89565 0.90487 0.92659 + Alpha virt. eigenvalues -- 0.94183 0.94801 0.95533 0.97671 0.99130 + Alpha virt. eigenvalues -- 1.00431 1.01609 1.02795 1.03551 1.04605 + Alpha virt. eigenvalues -- 1.06289 1.08304 1.11130 1.12646 1.14684 + Alpha virt. eigenvalues -- 1.15744 1.18699 1.24995 1.26832 1.32959 + Alpha virt. eigenvalues -- 1.40251 1.45736 1.49481 1.55571 1.60723 + Alpha virt. eigenvalues -- 1.67869 1.69778 1.78927 1.87936 1.90840 + Alpha virt. eigenvalues -- 1.96238 2.01615 2.03820 2.24521 2.44292 + Alpha virt. eigenvalues -- 2.67375 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.928329 0.210738 -0.038455 0.001869 -0.000102 0.000453 + 2 C 0.210738 5.031180 0.483069 -0.030919 0.002279 -0.033224 + 3 C -0.038455 0.483069 4.995110 0.444564 -0.038464 -0.027977 + 4 C 0.001869 -0.030919 0.444564 5.281267 0.249525 0.433989 + 5 I -0.000102 0.002279 -0.038464 0.249525 52.649327 -0.041134 + 6 C 0.000453 -0.033224 -0.027977 0.433989 -0.041134 4.650346 + 7 C 0.002225 -0.031752 -0.038011 -0.022357 0.002839 0.493620 + 8 C -0.038851 0.482182 -0.035092 -0.028591 0.000043 -0.023161 + 9 C -0.000019 0.000259 0.000500 0.000544 0.000021 -0.068520 + 10 C 0.000000 0.000004 -0.000322 0.008816 -0.000371 -0.063545 + 11 O 0.000000 0.000103 0.001744 -0.050317 0.005315 0.274257 + 12 H 0.000768 -0.015831 0.384397 -0.014996 0.000466 0.002298 + 13 H 0.000870 -0.016778 0.002352 0.000038 0.000009 0.002189 + 14 H -0.000001 0.000077 0.000001 -0.000009 0.000001 0.002773 + 15 H -0.000000 0.000091 0.000006 -0.000083 0.000003 0.000449 + 16 H -0.000000 -0.000000 0.000007 -0.000099 0.000000 0.003010 + 17 H -0.000000 0.000001 0.000002 -0.000038 0.000000 0.001725 + 7 8 9 10 11 12 + 1 Br 0.002225 -0.038851 -0.000019 0.000000 0.000000 0.000768 + 2 C -0.031752 0.482182 0.000259 0.000004 0.000103 -0.015831 + 3 C -0.038011 -0.035092 0.000500 -0.000322 0.001744 0.384397 + 4 C -0.022357 -0.028591 0.000544 0.008816 -0.050317 -0.014996 + 5 I 0.002839 0.000043 0.000021 -0.000371 0.005315 0.000466 + 6 C 0.493620 -0.023161 -0.068520 -0.063545 0.274257 0.002298 + 7 C 5.199662 0.436039 0.269616 -0.076994 -0.047127 0.000241 + 8 C 0.436039 4.922880 0.010439 0.002010 0.002056 0.002165 + 9 C 0.269616 0.010439 5.216262 0.324513 -0.035324 0.000004 + 10 C -0.076994 0.002010 0.324513 4.916307 0.183951 0.000002 + 11 O -0.047127 0.002056 -0.035324 0.183951 8.350047 -0.000014 + 12 H 0.000241 0.002165 0.000004 0.000002 -0.000014 0.417071 + 13 H -0.012392 0.383691 -0.004176 -0.000023 -0.000021 -0.000056 + 14 H -0.024107 -0.003031 0.383585 -0.027678 0.001582 -0.000000 + 15 H -0.027337 -0.003732 0.383403 -0.028455 0.001537 -0.000000 + 16 H 0.004458 0.000002 -0.032745 0.389164 -0.020747 -0.000000 + 17 H 0.002621 -0.000105 -0.037106 0.383879 -0.024292 -0.000000 + 13 14 15 16 17 + 1 Br 0.000870 -0.000001 -0.000000 -0.000000 -0.000000 + 2 C -0.016778 0.000077 0.000091 -0.000000 0.000001 + 3 C 0.002352 0.000001 0.000006 0.000007 0.000002 + 4 C 0.000038 -0.000009 -0.000083 -0.000099 -0.000038 + 5 I 0.000009 0.000001 0.000003 0.000000 0.000000 + 6 C 0.002189 0.002773 0.000449 0.003010 0.001725 + 7 C -0.012392 -0.024107 -0.027337 0.004458 0.002621 + 8 C 0.383691 -0.003031 -0.003732 0.000002 -0.000105 + 9 C -0.004176 0.383585 0.383403 -0.032745 -0.037106 + 10 C -0.000023 -0.027678 -0.028455 0.389164 0.383879 + 11 O -0.000021 0.001582 0.001537 -0.020747 -0.024292 + 12 H -0.000056 -0.000000 -0.000000 -0.000000 -0.000000 + 13 H 0.430824 0.000772 0.000395 0.000000 -0.000001 + 14 H 0.000772 0.471071 -0.024761 0.002267 -0.005215 + 15 H 0.000395 -0.024761 0.473121 -0.005158 0.003379 + 16 H 0.000000 0.002267 -0.005158 0.484334 -0.032275 + 17 H -0.000001 -0.005215 0.003379 -0.032275 0.502119 + Mulliken charges: + 1 + 1 Br -0.067825 + 2 C -0.081479 + 3 C -0.133430 + 4 C -0.273204 + 5 I 0.170242 + 6 C 0.392453 + 7 C -0.131244 + 8 C -0.108945 + 9 C -0.411255 + 10 C -0.011257 + 11 O -0.642749 + 12 H 0.223485 + 13 H 0.212308 + 14 H 0.222673 + 15 H 0.227140 + 16 H 0.207781 + 17 H 0.205305 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.067825 + 2 C -0.081479 + 3 C 0.090055 + 4 C -0.273204 + 5 I 0.170242 + 6 C 0.392453 + 7 C -0.131244 + 8 C 0.103364 + 9 C 0.038558 + 10 C 0.401829 + 11 O -0.642749 + Electronic spatial extent (au): = 4597.3490 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.1694 Y= 3.3553 Z= 0.1090 Tot= 3.3614 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -99.9187 YY= -81.2659 ZZ= -100.1408 + XY= 1.0274 XZ= -0.2414 YZ= 0.2850 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.1436 YY= 12.5092 ZZ= -6.3656 + XY= 1.0274 XZ= -0.2414 YZ= 0.2850 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -6.7180 YYY= -20.6830 ZZZ= 0.4959 XYY= -8.9037 + XXY= -29.7255 XXZ= 0.3977 XZZ= -4.0508 YZZ= -21.1123 + YYZ= 1.0649 XYZ= -0.4630 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2743.4094 YYYY= -1601.1705 ZZZZ= -123.9611 XXXY= 39.8419 + XXXZ= 2.5268 YYYX= -24.7090 YYYZ= 1.9426 ZZZX= 0.6327 + ZZZY= 0.2133 XXYY= -717.4122 XXZZ= -507.2967 YYZZ= -313.7153 + XXYZ= -0.4565 YYXZ= 1.0040 ZZXY= -1.5575 + N-N= 1.335075587909D+03 E-N=-2.605645619973D+04 KE= 9.838150549684D+03 + There are a total of 411906 grid points. + ElSum from density= 149.9999871579 + ElSum from atomic densities= 149.9999053057 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.524203 17.524203 0.027296 -0.020217 0.000152 + 2 C 0.000000 3.002272 3.002272 0.046405 -0.021356 0.000760 + 3 C 0.000000 3.024216 3.024216 0.005843 -0.022302 0.000259 + 4 C 0.000000 3.021784 3.021784 -0.023982 -0.003991 -0.001837 + 5 I 0.000000 26.494610 26.494610 0.005077 0.028374 -0.000750 + 6 C 0.000000 2.968216 2.968216 -0.064910 0.043296 -0.002824 + 7 C 0.000000 3.011064 3.011064 0.000568 0.055300 -0.004407 + 8 C 0.000000 3.021733 3.021733 0.031435 0.033461 -0.001865 + 9 C 0.000000 3.018280 3.018280 -0.020234 0.007726 0.002874 + 10 C 0.000000 2.973726 2.973726 0.000098 -0.016645 -0.011806 + 11 O 0.000000 4.075207 4.075207 0.112036 0.069649 0.012213 + 12 H 0.000000 0.476561 0.476561 0.012451 -0.159524 0.001644 + 13 H 0.000000 0.474909 0.474909 0.131159 0.098779 -0.001836 + 14 H 0.000000 0.478889 0.478889 0.069002 0.089758 0.105933 + 15 H 0.000000 0.479817 0.479817 0.034989 0.067709 -0.133817 + 16 H 0.000000 0.475942 0.475942 -0.077401 0.089708 -0.097553 + 17 H 0.000000 0.478564 0.478564 -0.037263 0.053125 0.135199 + Tot 0.000000 74.999994 74.999994 0.252570 0.392851 0.002338 + + Dip from Atomic Chgs -0.185906 0.927289 0.040548 + Total Dipole 0.066664 1.320140 0.042886 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.048405 0.000000 0.027296 -0.020217 0.000152 -0.033548 + 2 C -0.004544 0.000000 0.046405 -0.021356 0.000760 -0.025606 + 3 C -0.048433 0.000000 0.005843 -0.022302 0.000259 -0.100360 + 4 C -0.043569 0.000000 -0.023982 -0.003991 -0.001837 -0.068934 + 5 I 0.010779 0.000000 0.005077 0.028374 -0.000750 0.040559 + 6 C 0.063568 0.000000 -0.064910 0.043296 -0.002824 0.084549 + 7 C -0.022128 0.000000 0.000568 0.055300 -0.004407 -0.030568 + 8 C -0.043465 0.000000 0.031435 0.033461 -0.001865 -0.093932 + 9 C -0.036559 0.000000 -0.020234 0.007726 0.002874 -0.134988 + 10 C 0.052548 0.000000 0.000098 -0.016645 -0.011806 -0.028372 + 11 O -0.150415 0.000000 0.112036 0.069649 0.012213 -0.226409 + 12 H 0.046878 0.000000 0.012451 -0.159524 0.001644 0.104369 + 13 H 0.050183 0.000000 0.131159 0.098779 -0.001836 0.107097 + 14 H 0.042222 0.000000 0.069002 0.089758 0.105933 0.096778 + 15 H 0.040366 0.000000 0.034989 0.067709 -0.133817 0.095196 + 16 H 0.048117 0.000000 -0.077401 0.089708 -0.097553 0.109771 + 17 H 0.042872 0.000000 -0.037263 0.053125 0.135199 0.104411 + Tot 0.000013 0.000000 0.252570 0.392851 0.002338 0.000013 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.048405 -0.033548 + 2 C -0.004544 -0.025606 + 3 C -0.001555 0.004009 + 4 C -0.043569 -0.068934 + 5 I 0.010779 0.040559 + 6 C 0.063568 0.084549 + 7 C -0.022128 -0.030568 + 8 C 0.006717 0.013166 + 9 C 0.046029 0.056985 + 10 C 0.143536 0.185809 + 11 O -0.150415 -0.226409 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.140852128074E-02 + EQQ+QD+DD= 0.140852128074E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-810828.EIn" + output file "/home/rpaton/opt/midi/Gau-810828.EOu" + message file "/home/rpaton/opt/midi/Gau-810828.EMs" + fchk file "/home/rpaton/opt/midi/Gau-810828.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-810828.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-810828.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 83 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 83 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 83 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 159 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 159 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 159 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 249 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 13041 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13041 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 13041 length 13041 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 13041 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 25921 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 39123 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 161 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 25921 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13041 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13041 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13041 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13041 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-810828 + + Job title: arbr48_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.34879 + 2 Br 1 s Cor( 1s) 2.00000 -451.29226 + 3 Br 1 s Cor( 2s) 1.99999 -79.97802 + 4 Br 1 s Val( 4s) 1.86969 -0.76857 + 5 Br 1 s Ryd( 5s) 0.00291 0.84957 + 6 Br 1 px Cor( 3p) 2.00000 -7.16833 + 7 Br 1 px Cor( 2p) 1.99999 -55.67292 + 8 Br 1 px Val( 4p) 1.30111 -0.25938 + 9 Br 1 px Ryd( 5p) 0.00308 0.74089 + 10 Br 1 py Cor( 3p) 2.00000 -7.16002 + 11 Br 1 py Cor( 2p) 1.99999 -55.67085 + 12 Br 1 py Val( 4p) 1.78811 -0.33282 + 13 Br 1 py Ryd( 5p) 0.00181 0.75954 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15674 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66999 + 16 Br 1 pz Val( 4p) 1.94910 -0.35706 + 17 Br 1 pz Ryd( 5p) 0.00078 0.73026 + 18 Br 1 dxy Cor( 3d) 1.99950 -2.77274 + 19 Br 1 dxy Ryd( 4d) 0.00366 0.97680 + 20 Br 1 dxz Cor( 3d) 1.99990 -2.77008 + 21 Br 1 dxz Ryd( 4d) 0.00184 0.70492 + 22 Br 1 dyz Cor( 3d) 1.99997 -2.76356 + 23 Br 1 dyz Ryd( 4d) 0.00055 0.66383 + 24 Br 1 dx2y2 Cor( 3d) 1.99961 -2.77265 + 25 Br 1 dx2y2 Ryd( 4d) 0.00204 0.94599 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.76495 + 27 Br 1 dz2 Ryd( 4d) 0.00162 0.76314 + + 28 C 2 s Cor( 1s) 1.99989 -10.29397 + 29 C 2 s Val( 2s) 0.92998 -0.14274 + 30 C 2 s Ryd( 3s) 0.00044 0.71783 + 31 C 2 px Val( 2p) 1.02333 -0.11430 + 32 C 2 px Ryd( 3p) 0.00699 1.30004 + 33 C 2 py Val( 2p) 1.08133 -0.07639 + 34 C 2 py Ryd( 3p) 0.00739 1.15931 + 35 C 2 pz Val( 2p) 1.10533 -0.16287 + 36 C 2 pz Ryd( 3p) 0.00075 0.94711 + + 37 C 3 s Cor( 1s) 1.99986 -10.25831 + 38 C 3 s Val( 2s) 0.94095 -0.08782 + 39 C 3 s Ryd( 3s) 0.00130 0.71814 + 40 C 3 px Val( 2p) 1.06377 -0.03782 + 41 C 3 px Ryd( 3p) 0.00566 0.99046 + 42 C 3 py Val( 2p) 1.23143 -0.09616 + 43 C 3 py Ryd( 3p) 0.00768 1.32398 + 44 C 3 pz Val( 2p) 0.99022 -0.12909 + 45 C 3 pz Ryd( 3p) 0.00042 0.92544 + + 46 C 4 s Cor( 1s) 1.99984 -10.28786 + 47 C 4 s Val( 2s) 0.95648 -0.14699 + 48 C 4 s Ryd( 3s) 0.00117 0.71454 + 49 C 4 px Val( 2p) 1.10594 -0.13035 + 50 C 4 px Ryd( 3p) 0.00846 1.21987 + 51 C 4 py Val( 2p) 1.09306 -0.09349 + 52 C 4 py Ryd( 3p) 0.00836 1.09074 + 53 C 4 pz Val( 2p) 1.12343 -0.16721 + 54 C 4 pz Ryd( 3p) 0.00084 0.94445 + + 55 I 5 s Cor( 2s) 2.00000 -348.39391 + 56 I 5 s Cor( 1s) 2.00000 -821.54082 + 57 I 5 s Cor( 4s) 2.00000 -73.91611 + 58 I 5 s Cor( 3s) 1.99999 -133.74265 + 59 I 5 s Val( 5s) 1.87862 -0.66368 + 60 I 5 s Ryd( 6s) 0.00478 0.50462 + 61 I 5 px Cor( 4p) 2.00000 -7.49359 + 62 I 5 px Cor( 2p) 2.00000 -101.86305 + 63 I 5 px Cor( 3p) 1.99999 -91.16942 + 64 I 5 px Val( 5p) 1.25020 -0.22959 + 65 I 5 px Ryd( 6p) 0.00401 0.56675 + 66 I 5 py Cor( 4p) 2.00000 -7.48707 + 67 I 5 py Cor( 2p) 2.00000 -101.86111 + 68 I 5 py Cor( 3p) 1.99999 -91.16828 + 69 I 5 py Val( 5p) 1.69131 -0.29130 + 70 I 5 py Ryd( 6p) 0.00257 0.55960 + 71 I 5 pz Cor( 4p) 2.00000 -7.48283 + 72 I 5 pz Cor( 2p) 2.00000 -101.85987 + 73 I 5 pz Cor( 3p) 2.00000 -91.16754 + 74 I 5 pz Val( 5p) 1.95539 -0.32812 + 75 I 5 pz Ryd( 6p) 0.00114 0.50541 + 76 I 5 dxy Cor( 3d) 1.99999 -16.74956 + 77 I 5 dxy Cor( 4d) 1.99970 -8.43228 + 78 I 5 dxy Ryd( 5d) 0.00208 1.04926 + 79 I 5 dxz Cor( 3d) 2.00000 -16.74805 + 80 I 5 dxz Cor( 4d) 1.99995 -8.42893 + 81 I 5 dxz Ryd( 5d) 0.00133 0.71442 + 82 I 5 dyz Cor( 3d) 2.00000 -16.74566 + 83 I 5 dyz Cor( 4d) 1.99998 -8.42410 + 84 I 5 dyz Ryd( 5d) 0.00047 0.67718 + 85 I 5 dx2y2 Cor( 3d) 2.00000 -16.74955 + 86 I 5 dx2y2 Cor( 4d) 1.99980 -8.43218 + 87 I 5 dx2y2 Ryd( 5d) 0.00086 0.93148 + 88 I 5 dz2 Cor( 3d) 1.99999 -16.74594 + 89 I 5 dz2 Cor( 4d) 1.99988 -8.42478 + 90 I 5 dz2 Ryd( 5d) 0.00081 0.79890 + + 91 C 6 s Cor( 1s) 1.99987 -10.31092 + 92 C 6 s Val( 2s) 0.80666 -0.04883 + 93 C 6 s Ryd( 3s) 0.00212 0.73930 + 94 C 6 px Val( 2p) 0.85373 -0.00773 + 95 C 6 px Ryd( 3p) 0.01090 1.17360 + 96 C 6 py Val( 2p) 1.02801 -0.03730 + 97 C 6 py Ryd( 3p) 0.00411 1.33098 + 98 C 6 pz Val( 2p) 0.98086 -0.13874 + 99 C 6 pz Ryd( 3p) 0.00116 0.95155 + + 100 C 7 s Cor( 1s) 1.99990 -10.25984 + 101 C 7 s Val( 2s) 0.85317 -0.04762 + 102 C 7 s Ryd( 3s) 0.00108 0.72043 + 103 C 7 px Val( 2p) 1.10922 -0.04653 + 104 C 7 px Ryd( 3p) 0.00478 1.27866 + 105 C 7 py Val( 2p) 1.06392 -0.05693 + 106 C 7 py Ryd( 3p) 0.00382 1.49436 + 107 C 7 pz Val( 2p) 1.05181 -0.13369 + 108 C 7 pz Ryd( 3p) 0.00124 0.99620 + + 109 C 8 s Cor( 1s) 1.99983 -10.25737 + 110 C 8 s Val( 2s) 0.93390 -0.07298 + 111 C 8 s Ryd( 3s) 0.00122 0.71380 + 112 C 8 px Val( 2p) 1.17957 -0.06614 + 113 C 8 px Ryd( 3p) 0.00688 1.24192 + 114 C 8 py Val( 2p) 1.10823 -0.05153 + 115 C 8 py Ryd( 3p) 0.00512 1.10306 + 116 C 8 pz Val( 2p) 0.99470 -0.12814 + 117 C 8 pz Ryd( 3p) 0.00038 0.92907 + + 118 C 9 s Cor( 1s) 1.99976 -10.26134 + 119 C 9 s Val( 2s) 1.04875 -0.19507 + 120 C 9 s Ryd( 3s) 0.00050 1.19293 + 121 C 9 px Val( 2p) 1.08698 -0.11427 + 122 C 9 px Ryd( 3p) 0.00193 0.96751 + 123 C 9 py Val( 2p) 1.11998 -0.10247 + 124 C 9 py Ryd( 3p) 0.00144 0.91623 + 125 C 9 pz Val( 2p) 1.27787 -0.14070 + 126 C 9 pz Ryd( 3p) 0.00166 1.10950 + + 127 C 10 s Cor( 1s) 1.99977 -10.30287 + 128 C 10 s Val( 2s) 1.06273 -0.23572 + 129 C 10 s Ryd( 3s) 0.00108 1.09548 + 130 C 10 px Val( 2p) 1.04845 -0.10052 + 131 C 10 px Ryd( 3p) 0.00236 0.93155 + 132 C 10 py Val( 2p) 0.78570 -0.06753 + 133 C 10 py Ryd( 3p) 0.00254 0.94200 + 134 C 10 pz Val( 2p) 1.25090 -0.13730 + 135 C 10 pz Ryd( 3p) 0.00133 1.05977 + + 136 O 11 s Cor( 1s) 1.99986 -19.19421 + 137 O 11 s Val( 2s) 1.61205 -0.77698 + 138 O 11 s Ryd( 3s) 0.00056 1.82358 + 139 O 11 px Val( 2p) 1.65174 -0.37013 + 140 O 11 px Ryd( 3p) 0.00156 1.85556 + 141 O 11 py Val( 2p) 1.36772 -0.30973 + 142 O 11 py Ryd( 3p) 0.00047 2.11108 + 143 O 11 pz Val( 2p) 1.82156 -0.37275 + 144 O 11 pz Ryd( 3p) 0.00092 1.69280 + 145 O 11 dxy Ryd( 3d) 0.00430 2.22937 + 146 O 11 dxz Ryd( 3d) 0.00258 1.87956 + 147 O 11 dyz Ryd( 3d) 0.00037 1.96868 + 148 O 11 dx2y2 Ryd( 3d) 0.00261 2.19928 + 149 O 11 dz2 Ryd( 3d) 0.00266 2.08402 + + 150 H 12 s Val( 1s) 0.72189 0.14337 + 151 H 12 s Ryd( 2s) 0.00155 0.61918 + + 152 H 13 s Val( 1s) 0.73080 0.13474 + 153 H 13 s Ryd( 2s) 0.00117 0.61352 + + 154 H 14 s Val( 1s) 0.72405 0.11509 + 155 H 14 s Ryd( 2s) 0.00095 0.59647 + + 156 H 15 s Val( 1s) 0.72496 0.11498 + 157 H 15 s Ryd( 2s) 0.00127 0.60078 + + 158 H 16 s Val( 1s) 0.75160 0.10954 + 159 H 16 s Ryd( 2s) 0.00087 0.57584 + + 160 H 17 s Val( 1s) 0.75847 0.10357 + 161 H 17 s Ryd( 2s) 0.00135 0.58424 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.07493 27.99875 6.90802 0.01830 34.92507 + C 2 -0.15542 1.99989 4.13997 0.01556 6.15542 + C 3 -0.24128 1.99986 4.22636 0.01507 6.24128 + C 4 -0.29757 1.99984 4.27890 0.01883 6.29757 + I 5 0.20717 45.99928 6.77552 0.01804 52.79283 + C 6 0.31259 1.99987 3.66926 0.01828 5.68741 + C 7 -0.08895 1.99990 4.07813 0.01092 6.08895 + C 8 -0.22984 1.99983 4.21640 0.01361 6.22984 + C 9 -0.53887 1.99976 4.53358 0.00553 6.53887 + C 10 -0.15487 1.99977 4.14778 0.00731 6.15487 + O 11 -0.46896 1.99986 6.45308 0.01602 8.46896 + H 12 0.27656 0.00000 0.72189 0.00155 0.72344 + H 13 0.26803 0.00000 0.73080 0.00117 0.73197 + H 14 0.27500 0.00000 0.72405 0.00095 0.72500 + H 15 0.27377 0.00000 0.72496 0.00127 0.72623 + H 16 0.24753 0.00000 0.75160 0.00087 0.75247 + H 17 0.24018 0.00000 0.75847 0.00135 0.75982 + ==================================================================== + * Total * 0.00000 91.99661 57.83876 0.16464 150.00000 + + Natural Population + --------------------------------------------------------- + Core 91.99661 ( 99.9963% of 92) + Valence 57.83876 ( 99.7220% of 58) + Natural Minimal Basis 149.83536 ( 99.8902% of 150) + Natural Rydberg Basis 0.16464 ( 0.1098% of 150) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.21)3p( 0.02) + C 3 [core]2s( 0.94)2p( 3.29)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.32)3p( 0.02) + I 5 [core]5s( 1.88)5p( 4.90)5d( 0.01)6p( 0.01) + C 6 [core]2s( 0.81)2p( 2.86)3p( 0.02) + C 7 [core]2s( 0.85)2p( 3.22)3p( 0.01) + C 8 [core]2s( 0.93)2p( 3.28)3p( 0.01) + C 9 [core]2s( 1.05)2p( 3.48)3p( 0.01) + C 10 [core]2s( 1.06)2p( 3.09)3p( 0.01) + O 11 [core]2s( 1.61)2p( 4.84)3d( 0.01) + H 12 1s( 0.72) + H 13 1s( 0.73) + H 14 1s( 0.72) + H 15 1s( 0.72) + H 16 1s( 0.75) + H 17 1s( 0.76) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0299 0.0369 0.0104 0.0031 0.0104 0.0102 0.0339 0.0011 + 2. C 1.0299 0.0000 1.4170 0.0182 0.0109 0.0837 0.0157 1.3765 0.0063 + 3. C 0.0369 1.4170 0.0000 1.3940 0.0315 0.0165 0.1015 0.0140 0.0010 + 4. C 0.0104 0.0182 1.3940 0.0000 0.9906 1.3525 0.0187 0.0966 0.0056 + 5. I 0.0031 0.0109 0.0315 0.9906 0.0000 0.0285 0.0146 0.0113 0.0017 + 6. C 0.0104 0.0837 0.0165 1.3525 0.0285 0.0000 1.3110 0.0151 0.0092 + 7. C 0.0102 0.0157 0.1015 0.0187 0.0146 1.3110 0.0000 1.4316 0.9964 + 8. C 0.0339 1.3765 0.0140 0.0966 0.0113 0.0151 1.4316 0.0000 0.0151 + 9. C 0.0011 0.0063 0.0010 0.0056 0.0017 0.0092 0.9964 0.0151 0.0000 + 10. C 0.0005 0.0004 0.0005 0.0087 0.0007 0.0068 0.0067 0.0047 1.0031 + 11. O 0.0028 0.0258 0.0060 0.0618 0.0128 1.0441 0.0570 0.0091 0.0170 + 12. H 0.0050 0.0048 0.8937 0.0051 0.0048 0.0054 0.0002 0.0058 0.0001 + 13. H 0.0047 0.0043 0.0056 0.0002 0.0005 0.0067 0.0053 0.8986 0.0027 + 14. H 0.0000 0.0002 0.0024 0.0002 0.0003 0.0067 0.0026 0.0047 0.8982 + 15. H 0.0000 0.0003 0.0036 0.0003 0.0002 0.0067 0.0025 0.0074 0.8947 + 16. H 0.0000 0.0002 0.0002 0.0005 0.0000 0.0042 0.0024 0.0000 0.0016 + 17. H 0.0001 0.0005 0.0000 0.0013 0.0000 0.0023 0.0006 0.0001 0.0019 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0005 0.0028 0.0050 0.0047 0.0000 0.0000 0.0000 0.0001 + 2. C 0.0004 0.0258 0.0048 0.0043 0.0002 0.0003 0.0002 0.0005 + 3. C 0.0005 0.0060 0.8937 0.0056 0.0024 0.0036 0.0002 0.0000 + 4. C 0.0087 0.0618 0.0051 0.0002 0.0002 0.0003 0.0005 0.0013 + 5. I 0.0007 0.0128 0.0048 0.0005 0.0003 0.0002 0.0000 0.0000 + 6. C 0.0068 1.0441 0.0054 0.0067 0.0067 0.0067 0.0042 0.0023 + 7. C 0.0067 0.0570 0.0002 0.0053 0.0026 0.0025 0.0024 0.0006 + 8. C 0.0047 0.0091 0.0058 0.8986 0.0047 0.0074 0.0000 0.0001 + 9. C 1.0031 0.0170 0.0001 0.0027 0.8982 0.8947 0.0016 0.0019 + 10. C 0.0000 0.8922 0.0003 0.0001 0.0025 0.0024 0.9188 0.9167 + 11. O 0.8922 0.0000 0.0003 0.0007 0.0042 0.0013 0.0085 0.0139 + 12. H 0.0003 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 + 13. H 0.0001 0.0007 0.0003 0.0000 0.0001 0.0001 0.0000 0.0000 + 14. H 0.0025 0.0042 0.0000 0.0001 0.0000 0.0006 0.0009 0.0022 + 15. H 0.0024 0.0013 0.0000 0.0001 0.0006 0.0000 0.0023 0.0044 + 16. H 0.9188 0.0085 0.0000 0.0000 0.0009 0.0023 0.0000 0.0004 + 17. H 0.9167 0.0139 0.0000 0.0000 0.0022 0.0044 0.0004 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1490 + 2. C 3.9948 + 3. C 3.9244 + 4. C 3.9647 + 5. I 1.1116 + 6. C 3.9096 + 7. C 3.9772 + 8. C 3.9247 + 9. C 3.8560 + 10. C 3.7650 + 11. O 2.1574 + 12. H 0.9258 + 13. H 0.9299 + 14. H 0.9257 + 15. H 0.9269 + 16. H 0.9400 + 17. H 0.9444 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0148 0.1920 0.1021 0.0555 0.1019 0.1011 0.1841 0.0327 + 2. C 1.0148 0.0000 1.1904 0.1348 0.1043 0.2893 0.1254 1.1733 0.0796 + 3. C 0.1920 1.1904 0.0000 1.1807 0.1774 0.1283 0.3186 0.1185 0.0318 + 4. C 0.1021 0.1348 1.1807 0.0000 0.9953 1.1630 0.1368 0.3108 0.0751 + 5. I 0.0555 0.1043 0.1774 0.9953 0.0000 0.1689 0.1210 0.1062 0.0418 + 6. C 0.1019 0.2893 0.1283 1.1630 0.1689 0.0000 1.1450 0.1229 0.0960 + 7. C 0.1011 0.1254 0.3186 0.1368 0.1210 1.1450 0.0000 1.1965 0.9982 + 8. C 0.1841 1.1733 0.1185 0.3108 0.1062 0.1229 1.1965 0.0000 0.1227 + 9. C 0.0327 0.0796 0.0318 0.0751 0.0418 0.0960 0.9982 0.1227 0.0000 + 10. C 0.0223 0.0203 0.0227 0.0931 0.0261 0.0823 0.0817 0.0688 1.0016 + 11. O 0.0532 0.1607 0.0771 0.2485 0.1130 1.0218 0.2388 0.0952 0.1306 + 12. H 0.0705 0.0691 0.9454 0.0713 0.0690 0.0732 0.0151 0.0759 0.0116 + 13. H 0.0683 0.0658 0.0750 0.0135 0.0225 0.0816 0.0726 0.9480 0.0523 + 14. H 0.0048 0.0136 0.0492 0.0133 0.0178 0.0819 0.0513 0.0687 0.9477 + 15. H 0.0049 0.0181 0.0598 0.0185 0.0141 0.0821 0.0503 0.0862 0.9459 + 16. H 0.0067 0.0134 0.0129 0.0221 0.0060 0.0646 0.0485 0.0069 0.0405 + 17. H 0.0077 0.0228 0.0063 0.0358 0.0070 0.0478 0.0250 0.0120 0.0437 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0223 0.0532 0.0705 0.0683 0.0048 0.0049 0.0067 0.0077 + 2. C 0.0203 0.1607 0.0691 0.0658 0.0136 0.0181 0.0134 0.0228 + 3. C 0.0227 0.0771 0.9454 0.0750 0.0492 0.0598 0.0129 0.0063 + 4. C 0.0931 0.2485 0.0713 0.0135 0.0133 0.0185 0.0221 0.0358 + 5. I 0.0261 0.1130 0.0690 0.0225 0.0178 0.0141 0.0060 0.0070 + 6. C 0.0823 1.0218 0.0732 0.0816 0.0819 0.0821 0.0646 0.0478 + 7. C 0.0817 0.2388 0.0151 0.0726 0.0513 0.0503 0.0485 0.0250 + 8. C 0.0688 0.0952 0.0759 0.9480 0.0687 0.0862 0.0069 0.0120 + 9. C 1.0016 0.1306 0.0116 0.0523 0.9477 0.9459 0.0405 0.0437 + 10. C 0.0000 0.9446 0.0170 0.0100 0.0499 0.0485 0.9585 0.9574 + 11. O 0.9446 0.0000 0.0177 0.0258 0.0644 0.0361 0.0922 0.1178 + 12. H 0.0170 0.0177 0.0000 0.0178 0.0015 0.0011 0.0038 0.0021 + 13. H 0.0100 0.0258 0.0178 0.0000 0.0097 0.0071 0.0038 0.0013 + 14. H 0.0499 0.0644 0.0015 0.0097 0.0000 0.0236 0.0302 0.0467 + 15. H 0.0485 0.0361 0.0011 0.0071 0.0236 0.0000 0.0484 0.0661 + 16. H 0.9585 0.0922 0.0038 0.0038 0.0302 0.0484 0.0000 0.0189 + 17. H 0.9574 0.1178 0.0021 0.0013 0.0467 0.0661 0.0189 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 146.74004 3.25996 46 19 0 10 3 3 + 2 2 1.85 146.74004 3.25996 46 19 0 10 3 3 + 3 2 1.82 146.59170 3.40830 46 18 0 11 3 3 + 4 2 1.71 147.19688 2.80312 46 19 0 10 2 3 + 5 2 1.70 147.84927 2.15073 46 20 0 9 1 3 + 6 2 1.67 147.84927 2.15073 46 20 0 9 1 3 + 7 2 1.66 148.39303 1.60697 46 21 0 8 0 3 + 8 2 1.61 148.39303 1.60697 46 21 0 8 0 3 + 9 2 1.66 148.39303 1.60697 46 21 0 8 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 91.99661 ( 99.996% of 92) + Valence Lewis 56.39642 ( 97.235% of 58) + ================== ============================= + Total Lewis 148.39303 ( 98.929% of 150) + ----------------------------------------------------- + Valence non-Lewis 1.50878 ( 1.006% of 150) + Rydberg non-Lewis 0.09820 ( 0.065% of 150) + ================== ============================= + Total non-Lewis 1.60697 ( 1.071% of 150) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99950) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99990) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99997) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99961) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99984) 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 + 18. (2.00000) CR ( 1) I 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 + 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 2) I 5 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 0.0000 + 0.0000 + 20. (2.00000) CR ( 3) I 5 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 0.0000 + 0.0000 + 21. (1.99999) CR ( 4) I 5 s(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 + 22. (2.00000) CR ( 5) I 5 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 0.0000 + 0.0000 + 23. (2.00000) CR ( 6) I 5 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 7) I 5 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 + 0.0000 + 25. (2.00000) CR ( 8) I 5 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 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 + 26. (2.00000) CR ( 9) I 5 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 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 + 27. (1.99999) CR (10) I 5 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 0.0000 + 0.0000 + 28. (2.00000) CR (11) I 5 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 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 + 29. (2.00000) CR (12) I 5 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 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 + 30. (2.00000) CR (13) I 5 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 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 + 31. (1.99999) CR (14) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 + 32. (1.99970) CR (15) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 + 33. (2.00000) CR (16) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 + 34. (1.99995) CR (17) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 + 35. (2.00000) CR (18) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 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 + 36. (1.99998) CR (19) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 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 + 37. (2.00000) CR (20) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 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 + 38. (1.99980) CR (21) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 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 + 39. (1.99999) CR (22) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 40. (1.99988) CR (23) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 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 + 41. (1.99987) 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 + 42. (1.99990) 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 + 43. (1.99983) 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 + 44. (1.99976) 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 + 45. (1.99977) 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 + 46. (1.99986) CR ( 1) O 11 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 + 47. (1.99711) LP ( 1)Br 1 s( 87.36%)p 0.14( 12.64%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9346 -0.0096 + 0.0000 0.0000 0.3064 0.0121 0.0000 + 0.0000 -0.1798 -0.0063 0.0000 0.0000 + 0.0037 0.0001 0.0000 0.0035 0.0000 + -0.0001 0.0000 0.0000 0.0000 -0.0021 + 0.0000 0.0008 + 48. (1.98091) LP ( 2)Br 1 s( 0.02%)p99.99( 99.96%)d 1.17( 0.02%) + 0.0000 0.0000 0.0000 0.0139 -0.0005 + 0.0000 0.0000 0.4740 -0.0074 0.0000 + 0.0000 0.8801 -0.0144 0.0000 0.0000 + -0.0069 0.0001 0.0000 -0.0081 0.0000 + 0.0000 0.0000 -0.0002 0.0000 -0.0126 + 0.0000 -0.0002 + 49. (1.95003) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0002 0.0000 + 0.0000 0.0000 0.0050 -0.0001 0.0000 + 0.0000 -0.0106 0.0001 0.0000 0.0000 + -0.9997 0.0142 0.0000 0.0002 0.0000 + 0.0135 0.0000 -0.0076 0.0000 0.0000 + 0.0000 0.0002 + 50. (1.99832) LP ( 1) I 5 s( 89.52%)p 0.12( 10.48%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0000 0.9461 + 0.0094 0.0000 0.0000 0.0000 -0.2895 + -0.0114 0.0000 0.0000 0.0000 -0.1442 + -0.0066 0.0000 0.0000 0.0000 -0.0002 + 0.0001 0.0000 0.0000 -0.0035 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0021 0.0000 0.0000 + 0.0018 + 51. (1.98290) LP ( 2) I 5 s( 0.09%)p99.99( 99.90%)d 0.05( 0.00%) + 0.0000 0.0000 0.0000 0.0000 0.0305 + 0.0043 0.0000 0.0000 0.0000 0.5237 + -0.0104 0.0000 0.0000 0.0000 -0.8511 + 0.0123 0.0000 0.0000 0.0000 0.0109 + -0.0002 0.0000 0.0000 -0.0045 0.0000 + 0.0000 0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0050 0.0000 0.0000 + -0.0009 + 52. (1.95605) LP ( 3) I 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0013 + 0.0001 0.0000 0.0000 0.0000 -0.0023 + 0.0000 0.0000 0.0000 0.0000 0.0115 + -0.0003 0.0000 0.0000 0.0000 0.9998 + -0.0165 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0069 0.0000 0.0000 0.0035 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 + 53. (1.96886) LP ( 1) O 11 s( 44.07%)p 1.27( 55.85%)d 0.00( 0.08%) + 0.0000 0.6639 -0.0018 -0.7148 0.0000 + -0.2164 0.0013 -0.0266 0.0001 -0.0127 + -0.0030 -0.0006 -0.0209 0.0125 + 54. (1.82918) LP ( 2) O 11 s( 0.15%)p99.99( 99.71%)d 0.86( 0.13%) + 0.0000 0.0393 -0.0005 0.0468 -0.0005 + 0.0876 -0.0001 -0.9936 -0.0062 0.0035 + -0.0356 -0.0049 0.0009 -0.0047 + 55. (1.98642) BD ( 1)Br 1- C 2 + ( 49.47%) 0.7033*Br 1 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 0.3544 0.0515 + 0.0000 0.0000 -0.8199 -0.0490 0.0000 + 0.0000 0.4360 0.0262 0.0000 0.0000 + -0.0086 -0.0005 0.0000 -0.0570 0.0000 + 0.0011 0.0000 -0.0006 0.0000 0.0382 + 0.0000 -0.0393 + ( 50.53%) 0.7109* C 2 s( 22.79%)p 3.39( 77.21%) + 0.0000 0.4774 -0.0089 0.7732 -0.0411 + -0.4147 0.0221 0.0082 -0.0004 + 56. (1.97617) BD ( 1) C 2- C 3 + ( 50.56%) 0.7110* C 2 s( 38.70%)p 1.58( 61.30%) + 0.0000 0.6221 0.0049 -0.6315 -0.0120 + -0.4618 -0.0285 0.0028 0.0002 + ( 49.44%) 0.7032* C 3 s( 35.50%)p 1.82( 64.50%) + 0.0000 0.5957 0.0116 0.6865 0.0335 + 0.4151 -0.0161 -0.0008 0.0003 + 57. (1.71051) BD ( 2) C 2- C 3 + ( 54.34%) 0.7372* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0013 0.0000 0.0043 0.0000 + -0.0103 0.0000 -0.9999 -0.0040 + ( 45.66%) 0.6757* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0003 0.0001 0.0049 -0.0001 + -0.0106 0.0001 -0.9999 0.0036 + 58. (1.97888) BD ( 1) C 2- C 8 + ( 50.62%) 0.7115* C 2 s( 38.48%)p 1.60( 61.52%) + 0.0000 0.6203 0.0038 0.0372 0.0177 + 0.7828 0.0247 -0.0071 -0.0002 + ( 49.38%) 0.7027* C 8 s( 34.74%)p 1.88( 65.26%) + 0.0000 0.5893 0.0106 0.0544 0.0348 + -0.8050 -0.0165 0.0121 0.0000 + 59. (1.97156) BD ( 1) C 3- C 4 + ( 49.23%) 0.7016* C 3 s( 35.24%)p 1.84( 64.76%) + 0.0000 0.5936 0.0114 -0.7246 -0.0318 + 0.3479 -0.0223 -0.0071 0.0001 + ( 50.77%) 0.7125* C 4 s( 38.79%)p 1.58( 61.21%) + 0.0000 0.6227 0.0087 0.6679 0.0227 + -0.4057 -0.0292 0.0022 0.0002 + 60. (1.98012) BD ( 1) C 3- H 12 + ( 63.93%) 0.7996* C 3 s( 29.29%)p 2.41( 70.71%) + 0.0000 0.5410 -0.0153 0.0391 -0.0014 + -0.8395 0.0257 0.0092 -0.0003 + ( 36.07%) 0.6006* H 12 s(100.00%) + 1.0000 0.0034 + 61. (1.97999) BD ( 1) C 4- I 5 + ( 57.70%) 0.7596* C 4 s( 23.68%)p 3.22( 76.32%) + 0.0000 0.4861 -0.0225 -0.7363 0.0610 + -0.4652 0.0302 0.0030 -0.0002 + ( 42.30%) 0.6504* I 5 s( 10.81%)p 8.22( 88.83%)d 0.03( 0.36%) + 0.0000 0.0000 0.0000 0.0000 0.3216 + -0.0684 0.0000 0.0000 0.0000 0.7955 + 0.0624 0.0000 0.0000 0.0000 0.5002 + 0.0364 0.0000 0.0000 0.0000 -0.0043 + -0.0003 0.0000 0.0000 0.0465 0.0000 + 0.0000 -0.0004 0.0000 0.0000 -0.0002 + 0.0000 0.0000 0.0242 0.0000 0.0000 + -0.0295 + 62. (1.97739) BD ( 1) C 4- C 6 + ( 49.84%) 0.7060* C 4 s( 37.45%)p 1.67( 62.55%) + 0.0000 0.6117 0.0157 -0.0918 -0.0138 + 0.7844 0.0393 -0.0059 -0.0006 + ( 50.16%) 0.7082* C 6 s( 38.22%)p 1.62( 61.78%) + 0.0000 0.6181 0.0116 -0.0537 -0.0356 + -0.7832 0.0143 0.0045 0.0005 + 63. (1.66730) BD ( 2) C 4- C 6 + ( 55.79%) 0.7469* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0007 0.0004 -0.0002 0.0004 + -0.0069 0.0002 -0.9999 -0.0134 + ( 44.21%) 0.6649* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0012 0.0023 0.0024 -0.0007 + -0.0068 0.0024 -1.0000 0.0023 + 64. (1.96746) BD ( 1) C 6- C 7 + ( 49.62%) 0.7044* C 6 s( 36.28%)p 1.76( 63.72%) + 0.0000 0.6022 -0.0142 0.6732 -0.0019 + 0.4289 -0.0030 -0.0021 -0.0012 + ( 50.38%) 0.7098* C 7 s( 31.52%)p 2.17( 68.48%) + 0.0000 0.5614 -0.0024 -0.6835 -0.0108 + -0.4663 -0.0055 0.0098 0.0003 + 65. (1.99120) BD ( 1) C 6- O 11 + ( 33.97%) 0.5828* C 6 s( 25.30%)p 2.95( 74.70%) + 0.0000 0.5029 0.0082 -0.7364 -0.0502 + 0.4497 -0.0033 -0.0054 -0.0034 + ( 66.03%) 0.8126* O 11 s( 31.10%)p 2.21( 68.59%)d 0.01( 0.31%) + 0.0000 0.5577 0.0036 0.6658 -0.0098 + -0.4923 -0.0075 0.0100 -0.0015 -0.0358 + 0.0033 -0.0006 0.0289 -0.0305 + 66. (1.96807) BD ( 1) C 7- C 8 + ( 51.08%) 0.7147* C 7 s( 37.72%)p 1.65( 62.28%) + 0.0000 0.6141 0.0109 0.7215 0.0148 + -0.3187 0.0182 0.0039 -0.0001 + ( 48.92%) 0.6994* C 8 s( 35.72%)p 1.80( 64.28%) + 0.0000 0.5975 0.0110 -0.7001 -0.0079 + 0.3892 0.0343 -0.0036 -0.0001 + 67. (1.70429) BD ( 2) C 7- C 8 + ( 52.10%) 0.7218* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0048 -0.0018 0.0014 0.0006 + 0.0247 0.0002 0.9997 -0.0026 + ( 47.90%) 0.6921* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0001 -0.0002 0.0032 0.0002 + 0.0152 -0.0002 0.9999 -0.0067 + 68. (1.96892) BD ( 1) C 7- C 9 + ( 50.53%) 0.7109* C 7 s( 30.73%)p 2.25( 69.27%) + 0.0000 0.5543 -0.0071 -0.1078 0.0319 + 0.8243 -0.0111 -0.0229 -0.0009 + ( 49.47%) 0.7033* C 9 s( 26.32%)p 2.80( 73.68%) + 0.0000 0.5129 0.0093 0.2742 0.0182 + -0.8123 -0.0141 0.0351 -0.0001 + 69. (1.98088) BD ( 1) C 8- H 13 + ( 63.50%) 0.7969* C 8 s( 29.57%)p 2.38( 70.43%) + 0.0000 0.5436 -0.0139 0.7109 -0.0214 + 0.4451 -0.0130 -0.0089 0.0002 + ( 36.50%) 0.6042* H 13 s(100.00%) + 1.0000 0.0027 + 70. (1.99001) BD ( 1) C 9- C 10 + ( 50.81%) 0.7128* C 9 s( 24.18%)p 3.14( 75.82%) + 0.0000 0.4917 0.0020 -0.8625 -0.0026 + 0.0240 0.0185 0.1154 0.0011 + ( 49.19%) 0.7014* C 10 s( 28.01%)p 2.57( 71.99%) + 0.0000 0.5292 -0.0063 0.8373 0.0013 + 0.0461 0.0233 -0.1275 -0.0026 + 71. (1.98076) BD ( 1) C 9- H 14 + ( 63.76%) 0.7985* C 9 s( 24.93%)p 3.01( 75.07%) + 0.0000 0.4993 -0.0025 0.3807 -0.0012 + 0.4705 0.0012 0.6199 -0.0141 + ( 36.24%) 0.6020* H 14 s(100.00%) + 1.0000 0.0013 + 72. (1.97931) BD ( 1) C 9- H 15 + ( 63.77%) 0.7985* C 9 s( 24.58%)p 3.07( 75.42%) + 0.0000 0.4957 -0.0048 0.1885 0.0040 + 0.3431 0.0054 -0.7751 0.0134 + ( 36.23%) 0.6019* H 15 s(100.00%) + 1.0000 0.0022 + 73. (1.98905) BD ( 1) C 10- O 11 + ( 32.69%) 0.5717* C 10 s( 18.00%)p 4.56( 82.00%) + 0.0000 0.4239 0.0173 -0.2353 -0.0364 + -0.8670 -0.0246 -0.1050 -0.0054 + ( 67.31%) 0.8205* O 11 s( 24.58%)p 3.06( 75.14%)d 0.01( 0.28%) + 0.0000 0.4958 0.0006 0.2028 -0.0204 + 0.8362 -0.0018 0.1029 -0.0004 0.0394 + 0.0060 0.0095 -0.0191 -0.0278 + 74. (1.99218) BD ( 1) C 10- H 16 + ( 62.63%) 0.7914* C 10 s( 27.21%)p 2.67( 72.79%) + 0.0000 0.5216 0.0029 -0.4420 -0.0006 + 0.4453 -0.0082 -0.5780 0.0104 + ( 37.37%) 0.6113* H 16 s(100.00%) + 1.0000 0.0016 + 75. (1.99259) BD ( 1) C 10- H 17 + ( 62.44%) 0.7902* C 10 s( 26.78%)p 2.73( 73.22%) + 0.0000 0.5175 -0.0056 -0.2173 -0.0082 + 0.2155 0.0011 0.7990 -0.0102 + ( 37.56%) 0.6128* H 17 s(100.00%) + 1.0000 0.0030 + ---------------- non-Lewis ---------------------------------------------------- + 76. (0.02255) BD*( 1)Br 1- C 2 + ( 50.53%) 0.7109*Br 1 s( 12.82%)p 6.75( 86.55%)d 0.05( 0.63%) + 0.0000 0.0000 0.0000 -0.3544 -0.0515 + 0.0000 0.0000 0.8199 0.0490 0.0000 + 0.0000 -0.4360 -0.0262 0.0000 0.0000 + 0.0086 0.0005 0.0000 0.0570 0.0000 + -0.0011 0.0000 0.0006 0.0000 -0.0382 + 0.0000 0.0393 + ( 49.47%) -0.7033* C 2 s( 22.79%)p 3.39( 77.21%) + 0.0000 -0.4774 0.0089 -0.7732 0.0411 + 0.4147 -0.0221 -0.0082 0.0004 + 77. (0.02289) BD*( 1) C 2- C 3 + ( 49.44%) 0.7032* C 2 s( 38.70%)p 1.58( 61.30%) + 0.0000 0.6221 0.0049 -0.6315 -0.0120 + -0.4618 -0.0285 0.0028 0.0002 + ( 50.56%) -0.7110* C 3 s( 35.50%)p 1.82( 64.50%) + 0.0000 0.5957 0.0116 0.6865 0.0335 + 0.4151 -0.0161 -0.0008 0.0003 + 78. (0.38502) BD*( 2) C 2- C 3 + ( 45.66%) 0.6757* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0013 0.0000 0.0043 0.0000 + -0.0103 0.0000 -0.9999 -0.0040 + ( 54.34%) -0.7372* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0003 0.0001 0.0049 -0.0001 + -0.0106 0.0001 -0.9999 0.0036 + 79. (0.02154) BD*( 1) C 2- C 8 + ( 49.38%) 0.7027* C 2 s( 38.48%)p 1.60( 61.52%) + 0.0000 0.6203 0.0038 0.0372 0.0177 + 0.7828 0.0247 -0.0071 -0.0002 + ( 50.62%) -0.7115* C 8 s( 34.74%)p 1.88( 65.26%) + 0.0000 0.5893 0.0106 0.0544 0.0348 + -0.8050 -0.0165 0.0121 0.0000 + 80. (0.02031) BD*( 1) C 3- C 4 + ( 50.77%) 0.7125* C 3 s( 35.24%)p 1.84( 64.76%) + 0.0000 -0.5936 -0.0114 0.7246 0.0318 + -0.3479 0.0223 0.0071 -0.0001 + ( 49.23%) -0.7016* C 4 s( 38.79%)p 1.58( 61.21%) + 0.0000 -0.6227 -0.0087 -0.6679 -0.0227 + 0.4057 0.0292 -0.0022 -0.0002 + 81. (0.01193) BD*( 1) C 3- H 12 + ( 36.07%) 0.6006* C 3 s( 29.29%)p 2.41( 70.71%) + 0.0000 -0.5410 0.0153 -0.0391 0.0014 + 0.8395 -0.0257 -0.0092 0.0003 + ( 63.93%) -0.7996* H 12 s(100.00%) + -1.0000 -0.0034 + 82. (0.02306) BD*( 1) C 4- I 5 + ( 42.30%) 0.6504* C 4 s( 23.68%)p 3.22( 76.32%) + 0.0000 0.4861 -0.0225 -0.7363 0.0610 + -0.4652 0.0302 0.0030 -0.0002 + ( 57.70%) -0.7596* I 5 s( 10.81%)p 8.22( 88.83%)d 0.03( 0.36%) + 0.0000 0.0000 0.0000 0.0000 0.3216 + -0.0684 0.0000 0.0000 0.0000 0.7955 + 0.0624 0.0000 0.0000 0.0000 0.5002 + 0.0364 0.0000 0.0000 0.0000 -0.0043 + -0.0003 0.0000 0.0000 0.0465 0.0000 + 0.0000 -0.0004 0.0000 0.0000 -0.0002 + 0.0000 0.0000 0.0242 0.0000 0.0000 + -0.0295 + 83. (0.02933) BD*( 1) C 4- C 6 + ( 50.16%) 0.7082* C 4 s( 37.45%)p 1.67( 62.55%) + 0.0000 -0.6117 -0.0157 0.0918 0.0138 + -0.7844 -0.0393 0.0059 0.0006 + ( 49.84%) -0.7060* C 6 s( 38.22%)p 1.62( 61.78%) + 0.0000 -0.6181 -0.0116 0.0537 0.0356 + 0.7832 -0.0143 -0.0045 -0.0005 + 84. (0.43716) BD*( 2) C 4- C 6 + ( 44.21%) 0.6649* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0007 -0.0004 0.0002 -0.0004 + 0.0069 -0.0002 0.9999 0.0134 + ( 55.79%) -0.7469* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0012 -0.0023 -0.0024 0.0007 + 0.0068 -0.0024 1.0000 -0.0023 + 85. (0.03261) BD*( 1) C 6- C 7 + ( 50.38%) 0.7098* C 6 s( 36.28%)p 1.76( 63.72%) + 0.0000 0.6022 -0.0142 0.6732 -0.0019 + 0.4289 -0.0030 -0.0021 -0.0012 + ( 49.62%) -0.7044* C 7 s( 31.52%)p 2.17( 68.48%) + 0.0000 0.5614 -0.0024 -0.6835 -0.0108 + -0.4663 -0.0055 0.0098 0.0003 + 86. (0.02483) BD*( 1) C 6- O 11 + ( 66.03%) 0.8126* C 6 s( 25.30%)p 2.95( 74.70%) + 0.0000 0.5029 0.0082 -0.7364 -0.0502 + 0.4497 -0.0033 -0.0054 -0.0034 + ( 33.97%) -0.5828* O 11 s( 31.10%)p 2.21( 68.59%)d 0.01( 0.31%) + 0.0000 0.5577 0.0036 0.6658 -0.0098 + -0.4923 -0.0075 0.0100 -0.0015 -0.0358 + 0.0033 -0.0006 0.0289 -0.0305 + 87. (0.02317) BD*( 1) C 7- C 8 + ( 48.92%) 0.6994* C 7 s( 37.72%)p 1.65( 62.28%) + 0.0000 0.6141 0.0109 0.7215 0.0148 + -0.3187 0.0182 0.0039 -0.0001 + ( 51.08%) -0.7147* C 8 s( 35.72%)p 1.80( 64.28%) + 0.0000 0.5975 0.0110 -0.7001 -0.0079 + 0.3892 0.0343 -0.0036 -0.0001 + 88. (0.34235) BD*( 2) C 7- C 8 + ( 47.90%) 0.6921* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0048 -0.0018 0.0014 0.0006 + 0.0247 0.0002 0.9997 -0.0026 + ( 52.10%) -0.7218* C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0001 -0.0002 0.0032 0.0002 + 0.0152 -0.0002 0.9999 -0.0067 + 89. (0.01850) BD*( 1) C 7- C 9 + ( 49.47%) 0.7033* C 7 s( 30.73%)p 2.25( 69.27%) + 0.0000 0.5543 -0.0071 -0.1078 0.0319 + 0.8243 -0.0111 -0.0229 -0.0009 + ( 50.53%) -0.7109* C 9 s( 26.32%)p 2.80( 73.68%) + 0.0000 0.5129 0.0093 0.2742 0.0182 + -0.8123 -0.0141 0.0351 -0.0001 + 90. (0.01225) BD*( 1) C 8- H 13 + ( 36.50%) 0.6042* C 8 s( 29.57%)p 2.38( 70.43%) + 0.0000 -0.5436 0.0139 -0.7109 0.0214 + -0.4451 0.0130 0.0089 -0.0002 + ( 63.50%) -0.7969* H 13 s(100.00%) + -1.0000 -0.0027 + 91. (0.01503) BD*( 1) C 9- C 10 + ( 49.19%) 0.7014* C 9 s( 24.18%)p 3.14( 75.82%) + 0.0000 -0.4917 -0.0020 0.8625 0.0026 + -0.0240 -0.0185 -0.1154 -0.0011 + ( 50.81%) -0.7128* C 10 s( 28.01%)p 2.57( 71.99%) + 0.0000 -0.5292 0.0063 -0.8373 -0.0013 + -0.0461 -0.0233 0.1275 0.0026 + 92. (0.00987) BD*( 1) C 9- H 14 + ( 36.24%) 0.6020* C 9 s( 24.93%)p 3.01( 75.07%) + 0.0000 -0.4993 0.0025 -0.3807 0.0012 + -0.4705 -0.0012 -0.6199 0.0141 + ( 63.76%) -0.7985* H 14 s(100.00%) + -1.0000 -0.0013 + 93. (0.01220) BD*( 1) C 9- H 15 + ( 36.23%) 0.6019* C 9 s( 24.58%)p 3.07( 75.42%) + 0.0000 -0.4957 0.0048 -0.1885 -0.0040 + -0.3431 -0.0054 0.7751 -0.0134 + ( 63.77%) -0.7985* H 15 s(100.00%) + -1.0000 -0.0022 + 94. (0.01658) BD*( 1) C 10- O 11 + ( 67.31%) 0.8205* C 10 s( 18.00%)p 4.56( 82.00%) + 0.0000 0.4239 0.0173 -0.2353 -0.0364 + -0.8670 -0.0246 -0.1050 -0.0054 + ( 32.69%) -0.5717* O 11 s( 24.58%)p 3.06( 75.14%)d 0.01( 0.28%) + 0.0000 0.4958 0.0006 0.2028 -0.0204 + 0.8362 -0.0018 0.1029 -0.0004 0.0394 + 0.0060 0.0095 -0.0191 -0.0278 + 95. (0.01141) BD*( 1) C 10- H 16 + ( 37.37%) 0.6113* C 10 s( 27.21%)p 2.67( 72.79%) + 0.0000 -0.5216 -0.0029 0.4420 0.0006 + -0.4453 0.0082 0.5780 -0.0104 + ( 62.63%) -0.7914* H 16 s(100.00%) + -1.0000 -0.0016 + 96. (0.01618) BD*( 1) C 10- H 17 + ( 37.56%) 0.6128* C 10 s( 26.78%)p 2.73( 73.22%) + 0.0000 -0.5175 0.0056 0.2173 0.0082 + -0.2155 -0.0011 -0.7990 0.0102 + ( 62.44%) -0.7902* H 17 s(100.00%) + -1.0000 -0.0030 + 97. (0.00225) RY ( 1)Br 1 s( 0.00%)p 1.00( 16.56%)d 5.04( 83.44%) + 0.0000 0.0000 0.0000 -0.0001 0.0016 + 0.0000 0.0000 0.0003 0.0016 0.0000 + 0.0000 0.0000 -0.0005 0.0000 0.0000 + 0.0084 -0.4068 0.0000 0.0097 0.0000 + 0.8092 0.0000 -0.4235 0.0000 0.0020 + 0.0000 0.0143 + 98. (0.00093) RY ( 2)Br 1 s( 0.00%)p 1.00( 82.13%)d 0.22( 17.87%) + 0.0000 0.0000 0.0000 -0.0001 0.0002 + 0.0000 0.0000 -0.0038 -0.4272 0.0000 + 0.0000 -0.0074 -0.7991 0.0000 0.0000 + 0.0001 0.0057 0.0000 0.2342 0.0000 + 0.0011 0.0000 0.0029 0.0000 0.3520 + 0.0000 -0.0006 + 99. (0.00060) RY ( 3)Br 1 s( 22.70%)p 1.63( 37.07%)d 1.77( 40.23%) + 0.0000 0.0000 0.0000 0.0067 0.4764 + 0.0000 0.0000 0.0103 -0.5367 0.0000 + 0.0000 -0.0052 0.2872 0.0000 0.0000 + 0.0001 -0.0047 0.0000 0.4787 0.0000 + -0.0093 0.0000 0.0050 0.0000 -0.3175 + 0.0000 0.2687 + 100. (0.00022) RY ( 4)Br 1 s( 3.87%)p10.09( 39.05%)d14.75( 57.08%) + 0.0000 0.0000 0.0000 -0.0247 0.1952 + 0.0000 0.0000 0.0905 -0.5379 0.0000 + 0.0000 -0.0473 0.3012 0.0000 0.0000 + 0.0010 -0.0006 0.0000 -0.4905 0.0000 + 0.0129 0.0000 -0.0010 0.0000 0.3565 + 0.0000 -0.4505 + 101. (0.00010) RY ( 5)Br 1 s( 0.01%)p99.99( 17.89%)d99.99( 82.10%) + 0.0000 0.0000 0.0000 -0.0007 0.0114 + 0.0000 0.0000 -0.0072 -0.2105 0.0000 + 0.0000 -0.0193 -0.3663 0.0000 0.0000 + 0.0001 -0.0005 0.0000 -0.5096 0.0000 + 0.0087 0.0000 0.0006 0.0000 -0.7487 + 0.0000 -0.0255 + 102. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) + 103. (0.00003) RY ( 7)Br 1 s( 5.56%)p 0.05( 0.27%)d16.94( 94.17%) + 104. (0.00002) RY ( 8)Br 1 s( 0.01%)p 1.00( 83.22%)d 0.20( 16.77%) + 105. (0.00001) RY ( 9)Br 1 s( 67.64%)p 0.36( 24.62%)d 0.11( 7.74%) + 106. (0.00648) RY ( 1) C 2 s( 0.05%)p99.99( 99.95%) + 0.0000 -0.0015 0.0212 0.0186 -0.5227 + 0.0389 -0.8511 -0.0004 0.0070 + 107. (0.00511) RY ( 2) C 2 s( 0.80%)p99.99( 99.20%) + 0.0000 -0.0181 0.0876 -0.0379 -0.8470 + 0.0183 0.5223 -0.0004 -0.0071 + 108. (0.00076) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0001 0.0030 0.0000 0.0026 + 0.0001 -0.0097 0.0040 -0.9999 + 109. (0.00027) RY ( 4) C 2 s( 99.18%)p 0.01( 0.82%) + 0.0000 0.0005 0.9959 0.0128 0.0852 + -0.0069 -0.0275 0.0001 0.0035 + 110. (0.00667) RY ( 1) C 3 s( 2.49%)p39.15( 97.51%) + 0.0000 0.0080 0.1576 -0.0031 -0.0620 + 0.0324 0.9849 -0.0002 -0.0100 + 111. (0.00380) RY ( 2) C 3 s( 0.07%)p99.99( 99.93%) + 0.0000 0.0000 0.0269 -0.0463 0.9968 + -0.0025 0.0584 -0.0003 0.0047 + 112. (0.00063) RY ( 3) C 3 s( 97.39%)p 0.03( 2.61%) + 0.0000 -0.0067 0.9869 0.0027 -0.0174 + -0.0270 -0.1580 0.0004 0.0081 + 113. (0.00038) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0066 -0.0001 0.0052 + -0.0002 -0.0109 -0.0036 -0.9999 + 114. (0.00656) RY ( 1) C 4 s( 0.48%)p99.99( 99.52%) + 0.0000 0.0026 0.0696 0.0200 -0.5598 + -0.0522 0.8237 0.0006 -0.0159 + 115. (0.00317) RY ( 2) C 4 s( 0.39%)p99.99( 99.61%) + 0.0000 -0.0411 0.0471 0.0481 0.8260 + 0.0233 0.5576 0.0005 -0.0130 + 116. (0.00081) RY ( 3) C 4 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0002 0.0178 0.0001 0.0019 + -0.0004 0.0191 -0.0134 0.9996 + 117. (0.00030) RY ( 4) C 4 s( 99.18%)p 0.01( 0.82%) + 0.0000 -0.0023 0.9959 -0.0247 0.0014 + -0.0167 -0.0839 0.0008 -0.0161 + 118. (0.00219) RY ( 1) I 5 s( 3.46%)p 8.10( 28.00%)d19.83( 68.54%) + 0.0000 0.0000 0.0000 0.0000 0.0046 + 0.1858 0.0000 0.0000 0.0000 0.0226 + -0.0590 0.0000 0.0000 0.0000 0.0126 + -0.2179 0.0000 0.0000 0.0000 -0.0017 + -0.4779 0.0000 0.0000 -0.0365 0.0000 + 0.0000 -0.7147 0.0000 0.0000 -0.4151 + 0.0000 0.0000 -0.0292 0.0000 0.0000 + -0.0125 + 119. (0.00196) RY ( 2) I 5 s( 35.96%)p 1.54( 55.22%)d 0.25( 8.82%) + 0.0000 0.0000 0.0000 0.0000 0.0149 + 0.5995 0.0000 0.0000 0.0000 0.0727 + -0.1839 0.0000 0.0000 0.0000 0.0403 + -0.7012 0.0000 0.0000 0.0000 -0.0003 + 0.1407 0.0000 0.0000 -0.0890 0.0000 + 0.0000 0.2262 0.0000 0.0000 0.1325 + 0.0000 0.0000 -0.0904 0.0000 0.0000 + -0.0579 + 120. (0.00069) RY ( 3) I 5 s( 7.27%)p 8.10( 58.93%)d 4.65( 33.80%) + 0.0000 0.0000 0.0000 0.0000 0.0078 + 0.2696 0.0000 0.0000 0.0000 0.0341 + -0.6216 0.0000 0.0000 0.0000 0.0325 + 0.4478 0.0000 0.0000 0.0000 -0.0004 + -0.0046 0.0000 0.0000 0.1793 0.0000 + 0.0000 0.0037 0.0000 0.0000 -0.0009 + 0.0000 0.0000 -0.5530 0.0000 0.0000 + -0.0019 + 121. (0.00025) RY ( 4) I 5 s( 9.33%)p 0.51( 4.76%)d 9.21( 85.91%) + 0.0000 0.0000 0.0000 0.0000 -0.0124 + 0.3052 0.0000 0.0000 0.0000 -0.0407 + 0.1840 0.0000 0.0000 0.0000 -0.0267 + 0.1053 0.0000 0.0000 0.0000 0.0006 + 0.0168 0.0000 0.0000 0.7702 0.0000 + 0.0000 -0.0173 0.0000 0.0000 -0.0111 + 0.0000 0.0000 0.2739 0.0000 0.0000 + -0.4365 + 122. (0.00014) RY ( 5) I 5 s( 0.01%)p 1.00( 38.57%)d 1.59( 61.42%) + 0.0000 0.0000 0.0000 0.0000 0.0027 + 0.0095 0.0000 0.0000 0.0000 0.0169 + -0.6166 0.0000 0.0000 0.0000 0.0230 + 0.0565 0.0000 0.0000 0.0000 0.0006 + 0.0383 0.0000 0.0000 0.0053 0.0000 + 0.0000 -0.0113 0.0000 0.0000 -0.0208 + 0.0000 0.0000 0.7465 0.0000 0.0000 + 0.2375 + 123. (0.00009) RY ( 6) I 5 s( 0.01%)p99.99( 71.95%)d99.99( 28.04%) + 124. (0.00004) RY ( 7) I 5 s( 9.47%)p 1.36( 12.88%)d 8.20( 77.65%) + 125. (0.00003) RY ( 8) I 5 s( 0.00%)p 1.00( 3.05%)d31.83( 96.95%) + 126. (0.00001) RY ( 9) I 5 s( 34.06%)p 0.81( 27.44%)d 1.13( 38.50%) + 127. (0.00796) RY ( 1) C 6 s( 0.34%)p99.99( 99.66%) + 0.0000 0.0488 -0.0324 -0.0377 0.9844 + -0.0070 -0.1599 -0.0012 0.0214 + 128. (0.00373) RY ( 2) C 6 s( 0.01%)p 1.00( 99.99%) + 0.0000 0.0024 0.0090 -0.0056 0.1608 + 0.0132 0.9866 0.0021 -0.0221 + 129. (0.00182) RY ( 3) C 6 s( 99.36%)p 0.01( 0.64%) + 0.0000 -0.0011 0.9968 0.0149 0.0300 + 0.0114 -0.0125 0.0023 0.0706 + 130. (0.00108) RY ( 4) C 6 s( 0.49%)p99.99( 99.51%) + 0.0000 -0.0012 0.0697 0.0020 0.0198 + -0.0021 -0.0261 -0.0022 -0.9970 + 131. (0.00405) RY ( 1) C 7 s( 5.30%)p17.87( 94.70%) + 0.0000 -0.0136 0.2298 -0.0004 0.7004 + -0.0251 -0.6751 0.0009 0.0073 + 132. (0.00310) RY ( 2) C 7 s( 4.21%)p22.74( 95.79%) + 0.0000 0.0158 0.2046 0.0205 -0.7126 + 0.0124 -0.6705 0.0005 0.0035 + 133. (0.00125) RY ( 3) C 7 s( 2.01%)p48.64( 97.99%) + 0.0000 0.0003 0.1419 -0.0022 -0.0049 + 0.0029 0.0538 0.0027 0.9884 + 134. (0.00062) RY ( 4) C 7 s( 88.50%)p 0.13( 11.50%) + 0.0000 -0.0017 0.9407 -0.0149 -0.0153 + 0.0118 0.3023 0.0009 -0.1517 + 135. (0.00565) RY ( 1) C 8 s( 3.48%)p27.72( 96.52%) + 0.0000 0.0038 0.1866 -0.0109 -0.9628 + -0.0333 -0.1920 0.0008 0.0051 + 136. (0.00364) RY ( 2) C 8 s( 0.40%)p99.99( 99.60%) + 0.0000 -0.0032 0.0634 0.0332 -0.1826 + -0.0272 0.9801 0.0005 -0.0156 + 137. (0.00061) RY ( 3) C 8 s( 96.08%)p 0.04( 3.92%) + 0.0000 -0.0059 0.9802 0.0173 0.1945 + 0.0188 -0.0272 -0.0002 -0.0011 + 138. (0.00032) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0002 0.0012 0.0004 0.0023 + -0.0002 0.0162 0.0067 0.9998 + 139. (0.00199) RY ( 1) C 9 s( 0.46%)p99.99( 99.54%) + 0.0000 0.0095 0.0672 -0.0032 -0.7875 + -0.0053 -0.4124 -0.0123 -0.4527 + 140. (0.00112) RY ( 2) C 9 s( 5.71%)p16.52( 94.29%) + 0.0000 -0.0053 0.2388 -0.0029 0.4201 + 0.0042 0.1778 -0.0151 -0.8571 + 141. (0.00073) RY ( 3) C 9 s( 5.78%)p16.30( 94.22%) + 0.0000 0.0000 0.2404 -0.0185 0.4216 + 0.0211 -0.8689 0.0011 0.0935 + 142. (0.00032) RY ( 4) C 9 s( 88.05%)p 0.14( 11.95%) + 0.0000 -0.0016 0.9384 0.0068 -0.1587 + 0.0049 0.2070 0.0016 0.2266 + 143. (0.00245) RY ( 1) C 10 s( 15.33%)p 5.52( 84.67%) + 0.0000 -0.0122 0.3913 0.0315 -0.5017 + 0.0357 -0.7693 0.0052 -0.0288 + 144. (0.00144) RY ( 2) C 10 s( 17.01%)p 4.88( 82.99%) + 0.0000 0.0135 0.4122 0.0050 0.6771 + -0.0128 -0.2531 0.0133 0.5541 + 145. (0.00086) RY ( 3) C 10 s( 8.46%)p10.82( 91.54%) + 0.0000 0.0049 0.2909 -0.0019 0.4583 + -0.0010 -0.1200 -0.0071 -0.8312 + 146. (0.00026) RY ( 4) C 10 s( 59.20%)p 0.69( 40.80%) + 0.0000 -0.0063 0.7694 -0.0058 -0.2801 + 0.0089 0.5731 0.0023 0.0320 + 147. (0.00133) RY ( 1) O 11 s( 8.65%)p 8.84( 76.52%)d 1.71( 14.83%) + 0.0000 -0.0189 0.2935 -0.0062 -0.7823 + -0.0012 -0.3661 -0.0034 0.1381 -0.2750 + 0.0111 0.0237 -0.2672 -0.0246 + 148. (0.00095) RY ( 2) O 11 s( 1.47%)p59.28( 87.28%)d 7.64( 11.24%) + 0.0000 -0.0053 0.1212 -0.0025 -0.0995 + 0.0002 0.0710 0.0162 -0.9261 -0.0742 + -0.2866 -0.0873 -0.0853 -0.0995 + 149. (0.00049) RY ( 3) O 11 s( 82.11%)p 0.20( 16.45%)d 0.02( 1.44%) + 0.0000 0.0061 0.9061 0.0021 0.3880 + 0.0048 -0.1069 -0.0022 0.0499 0.0335 + 0.0655 -0.0831 -0.0120 0.0438 + 150. (0.00030) RY ( 4) O 11 s( 0.17%)p32.54( 5.55%)d99.99( 94.28%) + 0.0000 0.0014 0.0413 0.0027 0.0804 + -0.0094 -0.2121 0.0155 0.0610 0.1302 + -0.5654 0.7742 0.0361 0.0744 + 151. (0.00025) RY ( 5) O 11 s( 3.70%)p19.44( 71.89%)d 6.60( 24.41%) + 0.0000 -0.0005 0.1923 0.0029 -0.1536 + 0.0201 0.8229 0.0014 0.1329 -0.4210 + -0.0958 0.2092 0.0397 0.1111 + 152. (0.00006) RY ( 6) O 11 s( 0.31%)p38.65( 12.07%)d99.99( 87.62%) + 153. (0.00003) RY ( 7) O 11 s( 0.15%)p28.47( 4.39%)d99.99( 95.45%) + 154. (0.00002) RY ( 8) O 11 s( 3.52%)p 4.67( 16.45%)d22.74( 80.03%) + 155. (0.00001) RY ( 9) O 11 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.89%) + 156. (0.00156) RY ( 1) H 12 s(100.00%) + -0.0034 1.0000 + 157. (0.00117) RY ( 1) H 13 s(100.00%) + -0.0027 1.0000 + 158. (0.00095) RY ( 1) H 14 s(100.00%) + -0.0013 1.0000 + 159. (0.00127) RY ( 1) H 15 s(100.00%) + -0.0022 1.0000 + 160. (0.00087) RY ( 1) H 16 s(100.00%) + -0.0016 1.0000 + 161. (0.00136) RY ( 1) H 17 s(100.00%) + -0.0030 1.0000 + + + 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 + =============================================================================== + 48. LP ( 2)Br 1 -- -- 90.4 62.8 -- -- -- -- + 49. LP ( 3)Br 1 -- -- 179.3 180.7 -- -- -- -- + 51. LP ( 2) I 5 -- -- 89.4 302.1 -- -- -- -- + 52. LP ( 3) I 5 -- -- 1.1 61.5 -- -- -- -- + 53. LP ( 1) O 11 -- -- 91.7 197.5 -- -- -- -- + 54. LP ( 2) O 11 -- -- 173.9 56.5 -- -- -- -- + 56. BD ( 1) C 2- C 3 89.9 212.5 89.8 214.7 2.2 90.1 31.2 1.3 + 57. BD ( 2) C 2- C 3 89.9 212.5 179.3 300.7 90.1 0.5 126.8 90.1 + 58. BD ( 1) C 2- C 8 90.7 91.4 90.5 88.8 2.6 89.2 273.6 2.1 + 59. BD ( 1) C 3- C 4 90.3 153.0 90.5 154.4 1.4 89.8 331.2 1.8 + 62. BD ( 1) C 4- C 6 90.4 91.1 90.5 94.5 3.3 89.7 265.8 5.3 + 63. BD ( 2) C 4- C 6 90.4 91.1 0.3 118.6 90.1 0.4 116.2 89.9 + 64. BD ( 1) C 6- C 7 90.3 32.4 -- -- -- 89.4 214.0 1.7 + 65. BD ( 1) C 6- O 11 90.6 146.5 90.5 148.6 2.1 89.4 323.7 2.8 + 66. BD ( 1) C 7- C 8 89.8 333.1 89.8 335.3 2.2 90.2 151.9 1.1 + 67. BD ( 2) C 7- C 8 89.8 333.1 178.7 264.4 89.8 179.2 267.2 90.1 + 68. BD ( 1) C 7- C 9 92.2 104.0 91.8 97.8 6.2 87.5 287.8 3.8 + 70. BD ( 1) C 9- C 10 81.9 182.3 82.2 179.0 3.3 98.7 4.3 2.1 + 73. BD ( 1) C 10- O 11 96.6 253.9 -- -- -- 83.1 76.1 2.3 + 74. BD ( 1) C 10- H 16 131.6 133.9 132.5 134.7 1.1 -- -- -- + 75. BD ( 1) C 10- H 17 22.1 132.1 21.0 134.7 1.4 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 10. CR (10)Br 1 99. RY ( 3)Br 1 0.67 3.90 0.046 + 32. CR (15) I 5 121. RY ( 4) I 5 0.65 9.59 0.070 + 44. CR ( 1) C 9 142. RY ( 4) C 9 0.51 11.44 0.068 + 46. CR ( 1) O 11 149. RY ( 3) O 11 1.22 21.25 0.144 + 47. LP ( 1)Br 1 107. RY ( 2) C 2 0.76 2.12 0.036 + 48. LP ( 2)Br 1 77. BD*( 1) C 2- C 3 3.21 1.01 0.051 + 48. LP ( 2)Br 1 79. BD*( 1) C 2- C 8 3.15 1.01 0.050 + 48. LP ( 2)Br 1 106. RY ( 1) C 2 1.16 1.45 0.037 + 49. LP ( 3)Br 1 78. BD*( 2) C 2- C 3 14.94 0.40 0.069 + 51. LP ( 2) I 5 80. BD*( 1) C 3- C 4 2.06 0.98 0.040 + 51. LP ( 2) I 5 83. BD*( 1) C 4- C 6 2.69 0.98 0.046 + 51. LP ( 2) I 5 114. RY ( 1) C 4 0.90 1.36 0.031 + 52. LP ( 3) I 5 84. BD*( 2) C 4- C 6 11.44 0.37 0.058 + 53. LP ( 1) O 11 82. BD*( 1) C 4- I 5 0.66 0.73 0.020 + 53. LP ( 1) O 11 83. BD*( 1) C 4- C 6 0.56 1.25 0.024 + 53. LP ( 1) O 11 85. BD*( 1) C 6- C 7 4.92 1.24 0.070 + 53. LP ( 1) O 11 87. BD*( 1) C 7- C 8 0.60 1.29 0.025 + 53. LP ( 1) O 11 91. BD*( 1) C 9- C 10 3.52 0.99 0.053 + 53. LP ( 1) O 11 95. BD*( 1) C 10- H 16 0.58 1.13 0.023 + 53. LP ( 1) O 11 127. RY ( 1) C 6 3.44 1.77 0.070 + 53. LP ( 1) O 11 143. RY ( 1) C 10 1.71 1.50 0.045 + 54. LP ( 2) O 11 84. BD*( 2) C 4- C 6 56.81 0.41 0.137 + 54. LP ( 2) O 11 95. BD*( 1) C 10- H 16 3.60 0.91 0.051 + 54. LP ( 2) O 11 96. BD*( 1) C 10- H 17 6.49 0.90 0.068 + 55. BD ( 1)Br 1- C 2 80. BD*( 1) C 3- C 4 2.44 1.28 0.050 + 55. BD ( 1)Br 1- C 2 87. BD*( 1) C 7- C 8 2.14 1.32 0.047 + 55. BD ( 1)Br 1- C 2 110. RY ( 1) C 3 2.52 1.96 0.063 + 55. BD ( 1)Br 1- C 2 135. RY ( 1) C 8 2.32 1.93 0.060 + 56. BD ( 1) C 2- C 3 79. BD*( 1) C 2- C 8 3.72 1.37 0.064 + 56. BD ( 1) C 2- C 3 80. BD*( 1) C 3- C 4 3.01 1.37 0.057 + 56. BD ( 1) C 2- C 3 81. BD*( 1) C 3- H 12 2.09 1.30 0.047 + 56. BD ( 1) C 2- C 3 82. BD*( 1) C 4- I 5 2.92 0.86 0.045 + 56. BD ( 1) C 2- C 3 90. BD*( 1) C 8- H 13 1.68 1.29 0.042 + 56. BD ( 1) C 2- C 3 114. RY ( 1) C 4 1.60 1.75 0.047 + 56. BD ( 1) C 2- C 3 115. RY ( 2) C 4 0.84 2.00 0.037 + 56. BD ( 1) C 2- C 3 135. RY ( 1) C 8 1.42 2.03 0.048 + 56. BD ( 1) C 2- C 3 136. RY ( 2) C 8 0.61 1.76 0.029 + 57. BD ( 2) C 2- C 3 84. BD*( 2) C 4- C 6 26.89 0.38 0.090 + 57. BD ( 2) C 2- C 3 88. BD*( 2) C 7- C 8 34.96 0.41 0.106 + 57. BD ( 2) C 2- C 3 97. RY ( 1)Br 1 1.54 1.02 0.035 + 57. BD ( 2) C 2- C 3 116. RY ( 3) C 4 0.52 1.28 0.023 + 57. BD ( 2) C 2- C 3 138. RY ( 4) C 8 1.16 1.27 0.034 + 58. BD ( 1) C 2- C 8 77. BD*( 1) C 2- C 3 3.67 1.37 0.063 + 58. BD ( 1) C 2- C 8 81. BD*( 1) C 3- H 12 1.60 1.29 0.041 + 58. BD ( 1) C 2- C 8 87. BD*( 1) C 7- C 8 3.11 1.41 0.059 + 58. BD ( 1) C 2- C 8 89. BD*( 1) C 7- C 9 3.40 1.21 0.057 + 58. BD ( 1) C 2- C 8 90. BD*( 1) C 8- H 13 1.97 1.29 0.045 + 58. BD ( 1) C 2- C 8 110. RY ( 1) C 3 0.77 2.05 0.035 + 58. BD ( 1) C 2- C 8 111. RY ( 2) C 3 1.53 1.70 0.045 + 58. BD ( 1) C 2- C 8 132. RY ( 2) C 7 3.03 1.97 0.069 + 59. BD ( 1) C 3- C 4 76. BD*( 1)Br 1- C 2 3.15 0.90 0.048 + 59. BD ( 1) C 3- C 4 77. BD*( 1) C 2- C 3 3.01 1.37 0.057 + 59. BD ( 1) C 3- C 4 81. BD*( 1) C 3- H 12 1.91 1.29 0.044 + 59. BD ( 1) C 3- C 4 83. BD*( 1) C 4- C 6 3.99 1.37 0.066 + 59. BD ( 1) C 3- C 4 86. BD*( 1) C 6- O 11 4.93 1.16 0.067 + 59. BD ( 1) C 3- C 4 106. RY ( 1) C 2 1.71 1.81 0.050 + 59. BD ( 1) C 3- C 4 107. RY ( 2) C 2 1.06 2.08 0.042 + 59. BD ( 1) C 3- C 4 127. RY ( 1) C 6 1.24 1.90 0.043 + 59. BD ( 1) C 3- C 4 128. RY ( 2) C 6 1.11 2.04 0.042 + 60. BD ( 1) C 3- H 12 76. BD*( 1)Br 1- C 2 0.91 0.76 0.023 + 60. BD ( 1) C 3- H 12 77. BD*( 1) C 2- C 3 1.08 1.24 0.033 + 60. BD ( 1) C 3- H 12 79. BD*( 1) C 2- C 8 2.80 1.23 0.052 + 60. BD ( 1) C 3- H 12 80. BD*( 1) C 3- C 4 1.07 1.23 0.032 + 60. BD ( 1) C 3- H 12 83. BD*( 1) C 4- C 6 2.54 1.23 0.050 + 60. BD ( 1) C 3- H 12 107. RY ( 2) C 2 1.65 1.95 0.051 + 60. BD ( 1) C 3- H 12 115. RY ( 2) C 4 1.47 1.85 0.047 + 61. BD ( 1) C 4- I 5 77. BD*( 1) C 2- C 3 2.87 1.22 0.053 + 61. BD ( 1) C 4- I 5 85. BD*( 1) C 6- C 7 3.35 1.21 0.057 + 61. BD ( 1) C 4- I 5 86. BD*( 1) C 6- O 11 2.39 1.01 0.044 + 61. BD ( 1) C 4- I 5 110. RY ( 1) C 3 2.96 1.90 0.067 + 61. BD ( 1) C 4- I 5 127. RY ( 1) C 6 2.56 1.75 0.060 + 61. BD ( 1) C 4- I 5 128. RY ( 2) C 6 0.55 1.89 0.029 + 62. BD ( 1) C 4- C 6 80. BD*( 1) C 3- C 4 3.45 1.39 0.062 + 62. BD ( 1) C 4- C 6 81. BD*( 1) C 3- H 12 1.55 1.32 0.040 + 62. BD ( 1) C 4- C 6 85. BD*( 1) C 6- C 7 4.26 1.39 0.069 + 62. BD ( 1) C 4- C 6 86. BD*( 1) C 6- O 11 0.94 1.18 0.030 + 62. BD ( 1) C 4- C 6 89. BD*( 1) C 7- C 9 1.08 1.23 0.033 + 62. BD ( 1) C 4- C 6 94. BD*( 1) C 10- O 11 1.16 1.05 0.031 + 62. BD ( 1) C 4- C 6 110. RY ( 1) C 3 0.78 2.07 0.036 + 62. BD ( 1) C 4- C 6 111. RY ( 2) C 3 1.52 1.72 0.046 + 62. BD ( 1) C 4- C 6 131. RY ( 1) C 7 2.57 2.19 0.067 + 62. BD ( 1) C 4- C 6 147. RY ( 1) O 11 0.54 2.40 0.032 + 63. BD ( 2) C 4- C 6 78. BD*( 2) C 2- C 3 40.21 0.39 0.112 + 63. BD ( 2) C 4- C 6 88. BD*( 2) C 7- C 8 29.34 0.41 0.098 + 63. BD ( 2) C 4- C 6 113. RY ( 4) C 3 1.16 1.27 0.034 + 63. BD ( 2) C 4- C 6 118. RY ( 1) I 5 1.30 0.98 0.032 + 64. BD ( 1) C 6- C 7 82. BD*( 1) C 4- I 5 3.49 0.85 0.049 + 64. BD ( 1) C 6- C 7 83. BD*( 1) C 4- C 6 5.05 1.37 0.074 + 64. BD ( 1) C 6- C 7 87. BD*( 1) C 7- C 8 4.12 1.41 0.068 + 64. BD ( 1) C 6- C 7 89. BD*( 1) C 7- C 9 1.77 1.20 0.041 + 64. BD ( 1) C 6- C 7 90. BD*( 1) C 8- H 13 1.94 1.28 0.044 + 64. BD ( 1) C 6- C 7 91. BD*( 1) C 9- C 10 0.56 1.11 0.022 + 64. BD ( 1) C 6- C 7 92. BD*( 1) C 9- H 14 0.56 1.24 0.023 + 64. BD ( 1) C 6- C 7 114. RY ( 1) C 4 2.03 1.74 0.053 + 64. BD ( 1) C 6- C 7 115. RY ( 2) C 4 0.59 1.99 0.031 + 64. BD ( 1) C 6- C 7 136. RY ( 2) C 8 2.18 1.75 0.055 + 64. BD ( 1) C 6- C 7 139. RY ( 1) C 9 0.64 1.75 0.030 + 65. BD ( 1) C 6- O 11 80. BD*( 1) C 3- C 4 0.73 1.53 0.030 + 65. BD ( 1) C 6- O 11 83. BD*( 1) C 4- C 6 0.78 1.54 0.031 + 65. BD ( 1) C 6- O 11 85. BD*( 1) C 6- C 7 0.53 1.53 0.025 + 65. BD ( 1) C 6- O 11 87. BD*( 1) C 7- C 8 1.38 1.58 0.042 + 65. BD ( 1) C 6- O 11 91. BD*( 1) C 9- C 10 0.69 1.28 0.027 + 65. BD ( 1) C 6- O 11 95. BD*( 1) C 10- H 16 0.54 1.42 0.025 + 66. BD ( 1) C 7- C 8 76. BD*( 1)Br 1- C 2 3.44 0.89 0.049 + 66. BD ( 1) C 7- C 8 79. BD*( 1) C 2- C 8 3.19 1.36 0.059 + 66. BD ( 1) C 7- C 8 85. BD*( 1) C 6- C 7 4.11 1.36 0.067 + 66. BD ( 1) C 7- C 8 86. BD*( 1) C 6- O 11 2.38 1.15 0.047 + 66. BD ( 1) C 7- C 8 89. BD*( 1) C 7- C 9 3.16 1.20 0.055 + 66. BD ( 1) C 7- C 8 90. BD*( 1) C 8- H 13 1.98 1.28 0.045 + 66. BD ( 1) C 7- C 8 106. RY ( 1) C 2 1.98 1.81 0.053 + 66. BD ( 1) C 7- C 8 107. RY ( 2) C 2 0.84 2.08 0.037 + 66. BD ( 1) C 7- C 8 128. RY ( 2) C 6 2.02 2.03 0.057 + 66. BD ( 1) C 7- C 8 139. RY ( 1) C 9 0.69 1.75 0.031 + 67. BD ( 2) C 7- C 8 78. BD*( 2) C 2- C 3 30.39 0.38 0.096 + 67. BD ( 2) C 7- C 8 84. BD*( 2) C 4- C 6 38.06 0.37 0.106 + 67. BD ( 2) C 7- C 8 92. BD*( 1) C 9- H 14 1.94 0.85 0.036 + 67. BD ( 2) C 7- C 8 93. BD*( 1) C 9- H 15 2.83 0.85 0.044 + 68. BD ( 1) C 7- C 9 79. BD*( 1) C 2- C 8 1.38 1.29 0.038 + 68. BD ( 1) C 7- C 9 83. BD*( 1) C 4- C 6 3.11 1.29 0.057 + 68. BD ( 1) C 7- C 9 85. BD*( 1) C 6- C 7 1.69 1.29 0.042 + 68. BD ( 1) C 7- C 9 86. BD*( 1) C 6- O 11 2.00 1.08 0.041 + 68. BD ( 1) C 7- C 9 87. BD*( 1) C 7- C 8 3.23 1.33 0.059 + 68. BD ( 1) C 7- C 9 91. BD*( 1) C 9- C 10 0.54 1.04 0.021 + 68. BD ( 1) C 7- C 9 92. BD*( 1) C 9- H 14 0.83 1.17 0.028 + 68. BD ( 1) C 7- C 9 93. BD*( 1) C 9- H 15 0.74 1.16 0.026 + 68. BD ( 1) C 7- C 9 94. BD*( 1) C 10- O 11 3.16 0.95 0.049 + 68. BD ( 1) C 7- C 9 95. BD*( 1) C 10- H 16 0.70 1.18 0.026 + 68. BD ( 1) C 7- C 9 127. RY ( 1) C 6 1.16 1.82 0.041 + 68. BD ( 1) C 7- C 9 135. RY ( 1) C 8 1.90 1.94 0.054 + 69. BD ( 1) C 8- H 13 76. BD*( 1)Br 1- C 2 0.78 0.77 0.022 + 69. BD ( 1) C 8- H 13 77. BD*( 1) C 2- C 3 2.54 1.24 0.050 + 69. BD ( 1) C 8- H 13 79. BD*( 1) C 2- C 8 0.97 1.23 0.031 + 69. BD ( 1) C 8- H 13 85. BD*( 1) C 6- C 7 3.26 1.23 0.056 + 69. BD ( 1) C 8- H 13 87. BD*( 1) C 7- C 8 1.38 1.28 0.037 + 69. BD ( 1) C 8- H 13 89. BD*( 1) C 7- C 9 0.53 1.07 0.021 + 69. BD ( 1) C 8- H 13 107. RY ( 2) C 2 1.68 1.95 0.051 + 69. BD ( 1) C 8- H 13 131. RY ( 1) C 7 1.54 2.03 0.050 + 70. BD ( 1) C 9- C 10 85. BD*( 1) C 6- C 7 0.62 1.28 0.025 + 70. BD ( 1) C 9- C 10 87. BD*( 1) C 7- C 8 3.66 1.33 0.062 + 70. BD ( 1) C 9- C 10 89. BD*( 1) C 7- C 9 0.82 1.13 0.027 + 70. BD ( 1) C 9- C 10 92. BD*( 1) C 9- H 14 0.50 1.16 0.022 + 70. BD ( 1) C 9- C 10 132. RY ( 2) C 7 0.51 1.89 0.028 + 71. BD ( 1) C 9- H 14 85. BD*( 1) C 6- C 7 0.77 1.23 0.027 + 71. BD ( 1) C 9- H 14 88. BD*( 2) C 7- C 8 3.21 0.65 0.041 + 71. BD ( 1) C 9- H 14 89. BD*( 1) C 7- C 9 0.57 1.07 0.022 + 71. BD ( 1) C 9- H 14 94. BD*( 1) C 10- O 11 1.76 0.89 0.035 + 71. BD ( 1) C 9- H 14 133. RY ( 3) C 7 0.65 1.57 0.029 + 72. BD ( 1) C 9- H 15 88. BD*( 2) C 7- C 8 5.19 0.65 0.052 + 72. BD ( 1) C 9- H 15 89. BD*( 1) C 7- C 9 0.67 1.07 0.024 + 72. BD ( 1) C 9- H 15 96. BD*( 1) C 10- H 17 0.99 1.10 0.029 + 72. BD ( 1) C 9- H 15 133. RY ( 3) C 7 0.78 1.57 0.031 + 73. BD ( 1) C 10- O 11 83. BD*( 1) C 4- C 6 4.59 1.43 0.072 + 73. BD ( 1) C 10- O 11 85. BD*( 1) C 6- C 7 0.74 1.43 0.029 + 73. BD ( 1) C 10- O 11 89. BD*( 1) C 7- C 9 0.72 1.27 0.027 + 73. BD ( 1) C 10- O 11 92. BD*( 1) C 9- H 14 0.53 1.31 0.023 + 73. BD ( 1) C 10- O 11 127. RY ( 1) C 6 0.97 1.96 0.039 + 74. BD ( 1) C 10- H 16 86. BD*( 1) C 6- O 11 0.92 1.04 0.028 + 74. BD ( 1) C 10- H 16 89. BD*( 1) C 7- C 9 0.56 1.09 0.022 + 74. BD ( 1) C 10- H 16 93. BD*( 1) C 9- H 15 0.51 1.12 0.021 + 74. BD ( 1) C 10- H 16 140. RY ( 2) C 9 0.59 1.65 0.028 + 75. BD ( 1) C 10- H 17 86. BD*( 1) C 6- O 11 0.51 1.04 0.020 + 75. BD ( 1) C 10- H 17 93. BD*( 1) C 9- H 15 1.17 1.12 0.032 + 75. BD ( 1) C 10- H 17 139. RY ( 1) C 9 0.53 1.63 0.026 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C8H6IOBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.34879 + 2. CR ( 2)Br 1 2.00000 -451.29226 + 3. CR ( 3)Br 1 1.99999 -79.97802 + 4. CR ( 4)Br 1 2.00000 -7.16833 + 5. CR ( 5)Br 1 1.99999 -55.67292 + 6. CR ( 6)Br 1 2.00000 -7.16002 + 7. CR ( 7)Br 1 1.99999 -55.67085 + 8. CR ( 8)Br 1 2.00000 -7.15674 + 9. CR ( 9)Br 1 2.00000 -55.66999 + 10. CR (10)Br 1 1.99950 -2.77274 99(g) + 11. CR (11)Br 1 1.99990 -2.77008 + 12. CR (12)Br 1 1.99997 -2.76356 + 13. CR (13)Br 1 1.99961 -2.77265 + 14. CR (14)Br 1 1.99980 -2.76495 + 15. CR ( 1) C 2 1.99989 -10.29397 + 16. CR ( 1) C 3 1.99986 -10.25831 + 17. CR ( 1) C 4 1.99984 -10.28786 + 18. CR ( 1) I 5 2.00000 -348.39391 + 19. CR ( 2) I 5 2.00000 -821.54082 + 20. CR ( 3) I 5 2.00000 -73.91611 + 21. CR ( 4) I 5 1.99999 -133.74265 + 22. CR ( 5) I 5 2.00000 -7.49359 + 23. CR ( 6) I 5 2.00000 -101.86305 + 24. CR ( 7) I 5 1.99999 -91.16942 + 25. CR ( 8) I 5 2.00000 -7.48707 + 26. CR ( 9) I 5 2.00000 -101.86111 + 27. CR (10) I 5 1.99999 -91.16828 + 28. CR (11) I 5 2.00000 -7.48283 + 29. CR (12) I 5 2.00000 -101.85987 + 30. CR (13) I 5 2.00000 -91.16754 + 31. CR (14) I 5 1.99999 -16.74956 + 32. CR (15) I 5 1.99970 -8.43228 121(g) + 33. CR (16) I 5 2.00000 -16.74805 + 34. CR (17) I 5 1.99995 -8.42893 + 35. CR (18) I 5 2.00000 -16.74566 + 36. CR (19) I 5 1.99998 -8.42410 + 37. CR (20) I 5 2.00000 -16.74955 + 38. CR (21) I 5 1.99980 -8.43218 + 39. CR (22) I 5 1.99999 -16.74594 + 40. CR (23) I 5 1.99988 -8.42478 + 41. CR ( 1) C 6 1.99987 -10.31092 + 42. CR ( 1) C 7 1.99990 -10.25984 + 43. CR ( 1) C 8 1.99983 -10.25737 + 44. CR ( 1) C 9 1.99976 -10.26134 142(g) + 45. CR ( 1) C 10 1.99977 -10.30287 + 46. CR ( 1) O 11 1.99986 -19.19421 149(g) + 47. LP ( 1)Br 1 1.99711 -0.75798 107(v) + 48. LP ( 2)Br 1 1.98091 -0.36199 77(v),79(v),106(v) + 49. LP ( 3)Br 1 1.95003 -0.35740 78(v) + 50. LP ( 1) I 5 1.99832 -0.66306 + 51. LP ( 2) I 5 1.98290 -0.33129 83(v),80(v),114(v) + 52. LP ( 3) I 5 1.95605 -0.32834 84(v) + 53. LP ( 1) O 11 1.96886 -0.59625 85(v),91(v),127(v),143(v) + 82(r),87(r),95(v),83(v) + 54. LP ( 2) O 11 1.82918 -0.37617 84(v),96(v),95(v) + 55. BD ( 1)Br 1- C 2 1.98642 -0.63176 110(v),80(v),135(v),87(v) + 56. BD ( 1) C 2- C 3 1.97617 -0.72660 79(g),80(g),82(v),81(g) + 90(v),114(v),135(v),115(v) + 136(v) + 57. BD ( 2) C 2- C 3 1.71051 -0.33839 88(v),84(v),97(v),138(v) + 116(v) + 58. BD ( 1) C 2- C 8 1.97888 -0.72113 77(g),89(v),87(g),132(v) + 90(g),81(v),111(v),110(v) + 59. BD ( 1) C 3- C 4 1.97156 -0.71997 86(v),83(g),76(v),77(g) + 81(g),106(v),127(v),128(v) + 107(v) + 60. BD ( 1) C 3- H 12 1.98012 -0.58340 79(v),83(v),107(v),115(v) + 77(g),80(g),76(v) + 61. BD ( 1) C 4- I 5 1.97999 -0.56858 85(v),110(v),77(v),127(v) + 86(v),128(v) + 62. BD ( 1) C 4- C 6 1.97739 -0.74508 85(g),80(g),131(v),81(v) + 111(v),94(v),89(v),86(g) + 110(v),147(v) + 63. BD ( 2) C 4- C 6 1.66730 -0.34225 78(v),88(v),118(v),113(v) + 64. BD ( 1) C 6- C 7 1.96746 -0.71623 83(g),87(g),82(v),136(v) + 114(v),90(v),89(g),139(v) + 115(v),91(v),92(v) + 65. BD ( 1) C 6- O 11 1.99120 -0.88551 87(v),83(g),80(v),91(v) + 95(v),85(g) + 66. BD ( 1) C 7- C 8 1.96807 -0.71354 85(g),76(v),79(g),89(g) + 86(v),128(v),90(g),106(v) + 107(v),139(v) + 67. BD ( 2) C 7- C 8 1.70429 -0.33083 84(v),78(v),93(v),92(v) + 68. BD ( 1) C 7- C 9 1.96892 -0.64439 87(g),94(v),83(v),86(v) + 135(v),85(g),79(v),127(v) + 92(g),93(g),95(v),91(g) + 69. BD ( 1) C 8- H 13 1.98088 -0.58646 85(v),77(v),107(v),131(v) + 87(g),79(g),76(v),89(v) + 70. BD ( 1) C 9- C 10 1.99001 -0.64115 87(v),89(g),85(v),132(v) + 92(g) + 71. BD ( 1) C 9- H 14 1.98076 -0.58202 88(v),94(v),85(v),133(v) + 89(g) + 72. BD ( 1) C 9- H 15 1.97931 -0.57849 88(v),96(v),133(v),89(g) + 73. BD ( 1) C 10- O 11 1.98905 -0.78508 83(v),127(v),85(v),89(v) + 92(v) + 74. BD ( 1) C 10- H 16 1.99218 -0.60200 86(v),140(v),89(v),93(v) + 75. BD ( 1) C 10- H 17 1.99259 -0.59847 93(v),139(v),86(v) + ------ non-Lewis ---------------------------------- + 76. BD*( 1)Br 1- C 2 0.02255 0.18090 + 77. BD*( 1) C 2- C 3 0.02289 0.65245 + 78. BD*( 2) C 2- C 3 0.38502 0.04621 + 79. BD*( 1) C 2- C 8 0.02154 0.64304 + 80. BD*( 1) C 3- C 4 0.02031 0.64520 + 81. BD*( 1) C 3- H 12 0.01193 0.57138 + 82. BD*( 1) C 4- I 5 0.02306 0.13215 + 83. BD*( 1) C 4- C 6 0.02933 0.64981 + 84. BD*( 2) C 4- C 6 0.43716 0.03694 + 85. BD*( 1) C 6- C 7 0.03261 0.64353 + 86. BD*( 1) C 6- O 11 0.02483 0.43833 + 87. BD*( 1) C 7- C 8 0.02317 0.69045 + 88. BD*( 2) C 7- C 8 0.34235 0.06767 + 89. BD*( 1) C 7- C 9 0.01850 0.48654 + 90. BD*( 1) C 8- H 13 0.01225 0.56525 + 91. BD*( 1) C 9- C 10 0.01503 0.39753 + 92. BD*( 1) C 9- H 14 0.00987 0.52256 + 93. BD*( 1) C 9- H 15 0.01220 0.51942 + 94. BD*( 1) C 10- O 11 0.01658 0.30382 + 95. BD*( 1) C 10- H 16 0.01141 0.53399 + 96. BD*( 1) C 10- H 17 0.01618 0.52438 + 97. RY ( 1)Br 1 0.00225 0.68326 + 98. RY ( 2)Br 1 0.00093 0.74764 + 99. RY ( 3)Br 1 0.00060 1.13113 + 100. RY ( 4)Br 1 0.00022 0.80686 + 101. RY ( 5)Br 1 0.00010 0.93980 + 102. RY ( 6)Br 1 0.00004 0.64755 + 103. RY ( 7)Br 1 0.00003 0.67420 + 104. RY ( 8)Br 1 0.00002 0.76827 + 105. RY ( 9)Br 1 0.00001 0.71854 + 106. RY ( 1) C 2 0.00648 1.09257 + 107. RY ( 2) C 2 0.00511 1.36404 + 108. RY ( 3) C 2 0.00076 0.94678 + 109. RY ( 4) C 2 0.00027 0.71519 + 110. RY ( 1) C 3 0.00667 1.32780 + 111. RY ( 2) C 3 0.00380 0.97591 + 112. RY ( 3) C 3 0.00063 0.71797 + 113. RY ( 4) C 3 0.00038 0.92588 + 114. RY ( 1) C 4 0.00656 1.02693 + 115. RY ( 2) C 4 0.00317 1.27148 + 116. RY ( 3) C 4 0.00081 0.94346 + 117. RY ( 4) C 4 0.00030 0.71765 + 118. RY ( 1) I 5 0.00219 0.63762 + 119. RY ( 2) I 5 0.00196 0.58076 + 120. RY ( 3) I 5 0.00069 0.66329 + 121. RY ( 4) I 5 0.00025 1.16242 + 122. RY ( 5) I 5 0.00014 0.73309 + 123. RY ( 6) I 5 0.00009 0.59947 + 124. RY ( 7) I 5 0.00004 0.68857 + 125. RY ( 8) I 5 0.00003 0.65450 + 126. RY ( 9) I 5 0.00001 0.56576 + 127. RY ( 1) C 6 0.00796 1.17659 + 128. RY ( 2) C 6 0.00373 1.31685 + 129. RY ( 3) C 6 0.00182 0.75054 + 130. RY ( 4) C 6 0.00108 0.95118 + 131. RY ( 1) C 7 0.00405 1.44796 + 132. RY ( 2) C 7 0.00310 1.25139 + 133. RY ( 3) C 7 0.00125 0.98893 + 134. RY ( 4) C 7 0.00062 0.80067 + 135. RY ( 1) C 8 0.00565 1.29843 + 136. RY ( 2) C 8 0.00364 1.02890 + 137. RY ( 3) C 8 0.00061 0.71916 + 138. RY ( 4) C 8 0.00032 0.92997 + 139. RY ( 1) C 9 0.00199 1.03429 + 140. RY ( 2) C 9 0.00112 1.05200 + 141. RY ( 3) C 9 0.00073 0.91664 + 142. RY ( 4) C 9 0.00032 1.17768 + 143. RY ( 1) C 10 0.00245 0.90764 + 144. RY ( 2) C 10 0.00144 1.07942 + 145. RY ( 3) C 10 0.00086 1.01290 + 146. RY ( 4) C 10 0.00026 1.02396 + 147. RY ( 1) O 11 0.00133 1.65285 + 148. RY ( 2) O 11 0.00095 1.66508 + 149. RY ( 3) O 11 0.00049 2.05819 + 150. RY ( 4) O 11 0.00030 1.97583 + 151. RY ( 5) O 11 0.00025 2.27630 + 152. RY ( 6) O 11 0.00006 2.14350 + 153. RY ( 7) O 11 0.00003 2.07705 + 154. RY ( 8) O 11 0.00002 2.05097 + 155. RY ( 9) O 11 0.00001 1.94901 + 156. RY ( 1) H 12 0.00156 0.61735 + 157. RY ( 1) H 13 0.00117 0.61206 + 158. RY ( 1) H 14 0.00095 0.59579 + 159. RY ( 1) H 15 0.00127 0.59964 + 160. RY ( 1) H 16 0.00087 0.57503 + 161. RY ( 1) H 17 0.00136 0.58267 + ------------------------------- + Total Lewis 148.39303 ( 98.9287%) + Valence non-Lewis 1.50878 ( 1.0059%) + Rydberg non-Lewis 0.09820 ( 0.0655%) + ------------------------------- + Total unit 1 150.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 5 3 11 2 END + BOND S 1 2 D 2 3 S 2 8 S 3 4 S 3 12 S 4 5 D 4 6 S 6 7 S 6 11 D 7 8 S 7 9 + S 8 13 S 9 10 S 9 14 S 9 15 S 10 11 S 10 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.34879 1. CR ( 1)Br 1 + 2. 2.00000 -451.29226 2. CR ( 2)Br 1 + 3. 2.00000 -7.16833 4. CR ( 4)Br 1 + 4. 2.00000 -7.16002 6. CR ( 6)Br 1 + 5. 2.00000 -7.15674 8. CR ( 8)Br 1 + 6. 2.00000 -55.66999 9. CR ( 9)Br 1 + 7. 2.00000 -348.39391 18. CR ( 1) I 5 + 8. 2.00000 -821.54082 19. CR ( 2) I 5 + 9. 2.00000 -73.91611 20. CR ( 3) I 5 + 10. 2.00000 -7.49359 22. CR ( 5) I 5 + 11. 2.00000 -101.86305 23. CR ( 6) I 5 + 12. 2.00000 -7.48707 25. CR ( 8) I 5 + 13. 2.00000 -101.86111 26. CR ( 9) I 5 + 14. 2.00000 -7.48283 28. CR (11) I 5 + 15. 2.00000 -101.85987 29. CR (12) I 5 + 16. 2.00000 -91.16754 30. CR (13) I 5 + 17. 2.00000 -16.74805 33. CR (16) I 5 + 18. 2.00000 -16.74566 35. CR (18) I 5 + 19. 2.00000 -16.74955 37. CR (20) I 5 + 20. 1.99999 -79.97802 3. CR ( 3)Br 1 + 21. 1.99999 -55.67085 7. CR ( 7)Br 1 + 22. 1.99999 -133.74265 21. CR ( 4) I 5 + 23. 1.99999 -91.16828 27. CR (10) I 5 + 24. 1.99999 -16.74594 39. CR (22) I 5 + 25. 1.99999 -91.16942 24. CR ( 7) I 5 + 26. 1.99999 -55.67292 5. CR ( 5)Br 1 + 27. 1.99999 -16.74956 31. CR (14) I 5 + 28. 1.99998 -8.42410 36. CR (19) I 5 + 29. 1.99997 -2.76356 12. CR (12)Br 1 + 30. 1.99995 -8.42893 34. CR (17) I 5 + 31. 1.99990 -10.25984 42. CR ( 1) C 7 + 32. 1.99990 -2.77008 11. CR (11)Br 1 + 33. 1.99989 -10.29397 15. CR ( 1) C 2 + 34. 1.99988 -8.42478 40. CR (23) I 5 + 35. 1.99987 -10.31092 41. CR ( 1) C 6 + 36. 1.99986 -10.25831 16. CR ( 1) C 3 + 37. 1.99986 -19.19421 46. CR ( 1) O 11 + 38. 1.99984 -10.28786 17. CR ( 1) C 4 + 39. 1.99983 -10.25737 43. CR ( 1) C 8 + 40. 1.99980 -8.43218 38. CR (21) I 5 + 41. 1.99980 -2.76495 14. CR (14)Br 1 + 42. 1.99977 -10.30287 45. CR ( 1) C 10 + 43. 1.99976 -10.26134 44. CR ( 1) C 9 + 44. 1.99970 -8.43228 32. CR (15) I 5 + 45. 1.99961 -2.77265 13. CR (13)Br 1 + 46. 1.99950 -2.77274 10. CR (10)Br 1 + 47. 1.99832 -0.66306 50. LP ( 1) I 5 + 48. 1.99711 -0.75798 47. LP ( 1)Br 1 + 49. 1.99259 -0.59847 75. BD ( 1) C 10- H 17 + 50. 1.99218 -0.60200 74. BD ( 1) C 10- H 16 + 51. 1.99120 -0.88551 65. BD ( 1) C 6- O 11 + 52. 1.99001 -0.64115 70. BD ( 1) C 9- C 10 + 53. 1.98905 -0.78508 73. BD ( 1) C 10- O 11 + 54. 1.98642 -0.63176 55. BD ( 1)Br 1- C 2 + 55. 1.98290 -0.33129 51. LP ( 2) I 5 + 56. 1.98091 -0.36199 48. LP ( 2)Br 1 + 57. 1.98088 -0.58646 69. BD ( 1) C 8- H 13 + 58. 1.98076 -0.58202 71. BD ( 1) C 9- H 14 + 59. 1.98012 -0.58340 60. BD ( 1) C 3- H 12 + 60. 1.97999 -0.56858 61. BD ( 1) C 4- I 5 + 61. 1.97931 -0.57849 72. BD ( 1) C 9- H 15 + 62. 1.97888 -0.72113 58. BD ( 1) C 2- C 8 + 63. 1.97739 -0.74508 62. BD ( 1) C 4- C 6 + 64. 1.97617 -0.72660 56. BD ( 1) C 2- C 3 + 65. 1.97156 -0.71997 59. BD ( 1) C 3- C 4 + 66. 1.96892 -0.64439 68. BD ( 1) C 7- C 9 + 67. 1.96886 -0.59625 53. LP ( 1) O 11 + 68. 1.96807 -0.71354 66. BD ( 1) C 7- C 8 + 69. 1.96746 -0.71623 64. BD ( 1) C 6- C 7 + 70. 1.95605 -0.32834 52. LP ( 3) I 5 + 71. 1.95003 -0.35740 49. LP ( 3)Br 1 + 72. 1.82918 -0.37617 54. LP ( 2) O 11 + 73. 1.71051 -0.33839 57. BD ( 2) C 2- C 3 + 74. 1.70429 -0.33083 67. BD ( 2) C 7- C 8 + 75. 1.66730 -0.34225 63. BD ( 2) C 4- C 6 + 76. 0.43716 0.03694 84. BD*( 2) C 4- C 6 + 77. 0.38502 0.04621 78. BD*( 2) C 2- C 3 + 78. 0.34235 0.06767 88. BD*( 2) C 7- C 8 + 79. 0.03261 0.64353 85. BD*( 1) C 6- C 7 + 80. 0.02933 0.64981 83. BD*( 1) C 4- C 6 + 81. 0.02483 0.43833 86. BD*( 1) C 6- O 11 + 82. 0.02317 0.69045 87. BD*( 1) C 7- C 8 + 83. 0.02306 0.13215 82. BD*( 1) C 4- I 5 + 84. 0.02289 0.65245 77. BD*( 1) C 2- C 3 + 85. 0.02255 0.18090 76. BD*( 1)Br 1- C 2 + 86. 0.02154 0.64304 79. BD*( 1) C 2- C 8 + 87. 0.02031 0.64520 80. BD*( 1) C 3- C 4 + 88. 0.01850 0.48654 89. BD*( 1) C 7- C 9 + 89. 0.01658 0.30382 94. BD*( 1) C 10- O 11 + 90. 0.01618 0.52438 96. BD*( 1) C 10- H 17 + 91. 0.01503 0.39753 91. BD*( 1) C 9- C 10 + 92. 0.01225 0.56525 90. BD*( 1) C 8- H 13 + 93. 0.01220 0.51942 93. BD*( 1) C 9- H 15 + 94. 0.01193 0.57138 81. BD*( 1) C 3- H 12 + 95. 0.01141 0.53399 95. BD*( 1) C 10- H 16 + 96. 0.00987 0.52256 92. BD*( 1) C 9- H 14 + 97. 0.00796 1.17659 127. RY ( 1) C 6 + 98. 0.00667 1.32780 110. RY ( 1) C 3 + 99. 0.00656 1.02693 114. RY ( 1) C 4 + 100. 0.00648 1.09257 106. RY ( 1) C 2 + 101. 0.00565 1.29843 135. RY ( 1) C 8 + 102. 0.00511 1.36404 107. RY ( 2) C 2 + 103. 0.00405 1.44796 131. RY ( 1) C 7 + 104. 0.00380 0.97591 111. RY ( 2) C 3 + 105. 0.00373 1.31685 128. RY ( 2) C 6 + 106. 0.00364 1.02890 136. RY ( 2) C 8 + 107. 0.00317 1.27148 115. RY ( 2) C 4 + 108. 0.00310 1.25139 132. RY ( 2) C 7 + 109. 0.00245 0.90764 143. RY ( 1) C 10 + 110. 0.00225 0.68326 97. RY ( 1)Br 1 + 111. 0.00219 0.63762 118. RY ( 1) I 5 + 112. 0.00199 1.03429 139. RY ( 1) C 9 + 113. 0.00196 0.58076 119. RY ( 2) I 5 + 114. 0.00182 0.75054 129. RY ( 3) C 6 + 115. 0.00156 0.61735 156. RY ( 1) H 12 + 116. 0.00144 1.07942 144. RY ( 2) C 10 + 117. 0.00136 0.58267 161. RY ( 1) H 17 + 118. 0.00133 1.65285 147. RY ( 1) O 11 + 119. 0.00127 0.59964 159. RY ( 1) H 15 + 120. 0.00125 0.98893 133. RY ( 3) C 7 + 121. 0.00117 0.61206 157. RY ( 1) H 13 + 122. 0.00112 1.05200 140. RY ( 2) C 9 + 123. 0.00108 0.95118 130. RY ( 4) C 6 + 124. 0.00095 0.59579 158. RY ( 1) H 14 + 125. 0.00095 1.66508 148. RY ( 2) O 11 + 126. 0.00093 0.74764 98. RY ( 2)Br 1 + 127. 0.00087 0.57503 160. RY ( 1) H 16 + 128. 0.00086 1.01290 145. RY ( 3) C 10 + 129. 0.00081 0.94346 116. RY ( 3) C 4 + 130. 0.00076 0.94678 108. RY ( 3) C 2 + 131. 0.00073 0.91664 141. RY ( 3) C 9 + 132. 0.00069 0.66329 120. RY ( 3) I 5 + 133. 0.00063 0.71797 112. RY ( 3) C 3 + 134. 0.00062 0.80067 134. RY ( 4) C 7 + 135. 0.00061 0.71916 137. RY ( 3) C 8 + 136. 0.00060 1.13113 99. RY ( 3)Br 1 + 137. 0.00049 2.05819 149. RY ( 3) O 11 + 138. 0.00038 0.92588 113. RY ( 4) C 3 + 139. 0.00032 1.17768 142. RY ( 4) C 9 + 140. 0.00032 0.92997 138. RY ( 4) C 8 + 141. 0.00030 1.97583 150. RY ( 4) O 11 + 142. 0.00030 0.71765 117. RY ( 4) C 4 + 143. 0.00027 0.71519 109. RY ( 4) C 2 + 144. 0.00026 1.02396 146. RY ( 4) C 10 + 145. 0.00025 2.27630 151. RY ( 5) O 11 + 146. 0.00025 1.16242 121. RY ( 4) I 5 + 147. 0.00022 0.80686 100. RY ( 4)Br 1 + 148. 0.00014 0.73309 122. RY ( 5) I 5 + 149. 0.00010 0.93980 101. RY ( 5)Br 1 + 150. 0.00009 0.59947 123. RY ( 6) I 5 + 151. 0.00006 2.14350 152. RY ( 6) O 11 + 152. 0.00004 0.64755 102. RY ( 6)Br 1 + 153. 0.00004 0.68857 124. RY ( 7) I 5 + 154. 0.00003 2.07705 153. RY ( 7) O 11 + 155. 0.00003 0.67420 103. RY ( 7)Br 1 + 156. 0.00003 0.65450 125. RY ( 8) I 5 + 157. 0.00002 0.76827 104. RY ( 8)Br 1 + 158. 0.00002 2.05097 154. RY ( 8) O 11 + 159. 0.00001 0.71854 105. RY ( 9)Br 1 + 160. 0.00001 0.56576 126. RY ( 9) I 5 + 161. 0.00001 1.94901 155. RY ( 9) O 11 + + NBO analysis completed in 0.59 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 776005 words (5.92 MB) + Maximum scratch memory used by G16NBO was 48336 words (0.37 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-810828.EUF" + Read unf file /home/rpaton/opt/midi/Gau-810828.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr48_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 161 NBsUse= 161 ICharg= 0 Multip= 1 NE= 150 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 161 LenBuf= 2048 NRI=1 N= 161 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 25921 LenBuf= 2048 NRI=1 N= 161 161 + Store file 10524 Len= 25921. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -9833.63791585 dipole= 0.066645084190 1.320087886555 0.042868410510 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C8H6Br1I1O1\RPATON\25-Sep-2024\0\\# p + op=(nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr48_wb97xd_popncreat + ed by GaussianPrep\\0,1\Br,0,3.509371,-0.901726,0.012605\C,0,1.835367, + -0.008024,-0.005071\C,0,0.664042,-0.754539,-0.002642\C,0,-0.57897,-0.1 + 21234,-0.01064\I,0,-2.364548,-1.215072,-0.002022\C,0,-0.605917,1.26549 + 2,-0.019999\C,0,0.571558,2.011383,-0.027059\C,0,1.800922,1.386907,-0.0 + 21227\C,0,0.20605,3.47488,-0.085903\C,0,-1.337016,3.413036,0.133889\O, + 0,-1.740816,2.016687,-0.033451\H,0,0.71737,-1.838164,0.008993\H,0,2.72 + 4363,1.95876,-0.0306\H,0,0.700088,4.068766,0.691502\H,0,0.458775,3.909 + 235,-1.062298\H,0,-1.903847,4.001275,-0.592113\H,0,-1.613391,3.718445, + 1.150065\\Version=ES64L-G16RevC.01\State=1-A\HF=-9833.6379159\RMSD=8.0 + 78e-09\Dipole=0.0666447,1.3200879,0.0428684\Quadrupole=-4.5676018,9.30 + 02928,-4.732691,0.763868,-0.1795047,0.2118596\PG=C01 [X(C8H6Br1I1O1)]\ + \@ + The archive entry for this job was punched. + + + TIME IS IN FACT THE HERO OF THE PLOT. THE TIME + WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO + BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" + BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE + VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME + ITSELF PERFORMS THE MIRACLES. + "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 + Job cpu time: 0 days 0 hours 3 minutes 45.0 seconds. + Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. + File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:42:09 2024. diff --git a/tests/arbr12/midi/fukui/arbr79_wb97xd_popn.log b/tests/arbr12/midi/fukui/arbr79_wb97xd_popn.log new file mode 100644 index 0000000..8c1a4d7 --- /dev/null +++ b/tests/arbr12/midi/fukui/arbr79_wb97xd_popn.log @@ -0,0 +1,2304 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr79_wb97xd_popn.com + Output=popn/arbr79_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-874352.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 874353. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 26-Sep-2024 + ****************************************** + %chk=arbr79_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr79_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -3.95403 1.40146 -0.09124 + C -3.09825 0.38779 0.00782 + C -3.4717 -1.08946 0.14188 + C -2.14257 -1.88223 -0.0773 + C -1.07005 -0.81402 -0.02583 + C 0.30452 -0.98927 -0.03035 + C 1.11819 0.13833 -0.00039 + Br 3.00496 -0.07419 0.00022 + C 0.57541 1.42033 0.03142 + C -0.80507 1.5845 0.03503 + C -1.62906 0.46463 0.00737 + H -3.61539 2.43187 -0.18096 + H -5.03025 1.24092 -0.08892 + H -3.86503 -1.28118 1.14963 + H -4.24622 -1.37795 -0.5777 + H -2.13887 -2.38338 -1.05542 + H -1.99219 -2.65321 0.68833 + H 0.74525 -1.98222 -0.05668 + H 1.23276 2.28373 0.05708 + H -1.22808 2.58581 0.06653 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.954031 1.401458 -0.091240 + 2 6 0 -3.098252 0.387789 0.007816 + 3 6 0 -3.471698 -1.089460 0.141875 + 4 6 0 -2.142573 -1.882227 -0.077304 + 5 6 0 -1.070048 -0.814024 -0.025833 + 6 6 0 0.304518 -0.989267 -0.030351 + 7 6 0 1.118190 0.138326 -0.000392 + 8 35 0 3.004963 -0.074191 0.000222 + 9 6 0 0.575408 1.420329 0.031421 + 10 6 0 -0.805067 1.584504 0.035028 + 11 6 0 -1.629059 0.464626 0.007367 + 12 1 0 -3.615388 2.431866 -0.180957 + 13 1 0 -5.030253 1.240916 -0.088923 + 14 1 0 -3.865030 -1.281180 1.149627 + 15 1 0 -4.246225 -1.377947 -0.577697 + 16 1 0 -2.138869 -2.383376 -1.055416 + 17 1 0 -1.992185 -2.653211 0.688326 + 18 1 0 0.745247 -1.982218 -0.056676 + 19 1 0 1.232760 2.283725 0.057079 + 20 1 0 -1.228075 2.585806 0.066532 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.330299 0.000000 + 3 C 2.547874 1.529607 0.000000 + 4 C 3.750222 2.464455 1.563039 0.000000 + 5 C 3.637306 2.357774 2.423203 1.514601 0.000000 + 6 C 4.884108 3.671047 3.781469 2.605348 1.385699 + 7 C 5.227923 4.223823 4.753396 3.836812 2.386630 + 8 Br 7.114317 6.120679 6.557284 5.456384 4.141708 + 9 C 4.531139 3.816081 4.763434 4.278565 2.775453 + 10 C 3.156806 2.586806 3.777886 3.717494 2.413888 + 11 C 2.508560 1.471201 2.414248 2.403869 1.395902 + 12 H 1.088333 2.116912 3.539012 4.559751 4.127786 + 13 H 1.088133 2.114193 2.813008 4.253569 4.462060 + 14 H 2.957063 2.162669 1.098649 2.198517 3.067876 + 15 H 2.836743 2.185976 1.095856 2.220370 3.272715 + 16 H 4.306903 3.119332 2.210013 1.099030 2.159927 + 17 H 4.571313 3.306684 2.221010 1.096915 2.177836 + 18 H 5.790827 4.515925 4.314981 2.889624 2.158917 + 19 H 5.263382 4.728072 5.789429 5.363403 3.860809 + 20 H 2.976308 2.886570 4.306635 4.562928 3.404754 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.390836 0.000000 + 8 Br 2.851439 1.898704 0.000000 + 9 C 2.425562 1.392536 2.852595 0.000000 + 10 C 2.803525 2.406575 4.155576 1.390208 0.000000 + 11 C 2.419493 2.766570 4.665248 2.402836 1.390631 + 12 H 5.205045 5.263050 7.081115 4.316374 2.943225 + 13 H 5.782467 6.247151 8.142613 5.609822 4.240945 + 14 H 4.343120 5.307544 7.069283 5.316580 4.337955 + 15 H 4.599991 5.604401 7.390095 5.607987 4.581825 + 16 H 2.994067 4.252116 5.736350 4.797571 4.325756 + 17 H 2.925756 4.235734 5.665361 4.859813 4.449076 + 18 H 1.086686 2.153825 2.958060 3.407922 3.890166 + 19 H 3.403198 2.149225 2.950204 1.085460 2.154561 + 20 H 3.890935 3.391106 4.999859 2.147585 1.087444 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.801964 0.000000 + 13 H 3.489988 1.851668 0.000000 + 14 H 3.058131 3.952149 3.041828 0.000000 + 15 H 3.253757 3.882014 2.777057 1.771531 0.000000 + 16 H 3.082293 5.111882 4.736001 3.009432 2.383286 + 17 H 3.211927 5.408184 4.999820 2.367027 2.882674 + 18 H 3.410055 6.206023 6.614078 4.816770 5.054839 + 19 H 3.391401 4.856248 6.350913 6.315827 6.620427 + 20 H 2.159559 2.405039 4.036019 4.804186 5.023505 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.770583 0.000000 + 18 H 3.078398 2.915269 0.000000 + 19 H 5.864074 5.930605 4.295216 0.000000 + 20 H 5.175044 5.330834 4.977552 2.479325 0.000000 + Stoichiometry C10H9Br + Framework group C1[X(C10H9Br)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.954031 1.401458 -0.091240 + 2 6 0 -3.098252 0.387789 0.007816 + 3 6 0 -3.471698 -1.089460 0.141875 + 4 6 0 -2.142573 -1.882227 -0.077304 + 5 6 0 -1.070048 -0.814024 -0.025833 + 6 6 0 0.304518 -0.989267 -0.030351 + 7 6 0 1.118190 0.138326 -0.000392 + 8 35 0 3.004963 -0.074191 0.000222 + 9 6 0 0.575408 1.420329 0.031421 + 10 6 0 -0.805067 1.584504 0.035028 + 11 6 0 -1.629059 0.464626 0.007367 + 12 1 0 -3.615388 2.431866 -0.180957 + 13 1 0 -5.030253 1.240916 -0.088923 + 14 1 0 -3.865030 -1.281180 1.149627 + 15 1 0 -4.246225 -1.377947 -0.577697 + 16 1 0 -2.138869 -2.383376 -1.055416 + 17 1 0 -1.992185 -2.653211 0.688326 + 18 1 0 0.745247 -1.982218 -0.056676 + 19 1 0 1.232760 2.283725 0.057079 + 20 1 0 -1.228075 2.585806 0.066532 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.4893700 0.3699673 0.3236572 + Standard basis: MIDIx (5D, 7F) + There are 137 symmetry adapted cartesian basis functions of A symmetry. + There are 135 symmetry adapted basis functions of A symmetry. + 135 basis functions, 240 primitive gaussians, 137 cartesian basis functions + 52 alpha electrons 52 beta electrons + nuclear repulsion energy 784.6075535962 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 784.5952460535 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 135 RedAO= T EigKep= 1.13D-03 NBF= 135 + NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2946.12573506 A.U. after 15 cycles + NFock= 15 Conv=0.93D-08 -V/T= 2.0020 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14537 -62.57929 -56.16826 -56.16400 -56.16388 + Alpha occ. eigenvalues -- -10.29455 -10.25333 -10.25014 -10.24925 -10.24878 + Alpha occ. eigenvalues -- -10.24846 -10.24814 -10.24542 -10.24173 -10.22371 + Alpha occ. eigenvalues -- -8.88773 -6.67253 -6.65831 -6.65813 -2.77562 + Alpha occ. eigenvalues -- -2.77064 -2.77050 -2.75876 -2.75871 -1.00381 + Alpha occ. eigenvalues -- -0.95041 -0.89282 -0.88206 -0.83339 -0.81904 + Alpha occ. eigenvalues -- -0.74748 -0.72253 -0.67658 -0.64994 -0.58839 + Alpha occ. eigenvalues -- -0.57466 -0.55855 -0.54196 -0.53293 -0.51429 + Alpha occ. eigenvalues -- -0.49313 -0.48109 -0.45988 -0.45314 -0.44224 + Alpha occ. eigenvalues -- -0.43072 -0.41538 -0.40642 -0.36126 -0.35134 + Alpha occ. eigenvalues -- -0.33453 -0.29075 + Alpha virt. eigenvalues -- 0.03237 0.06295 0.09168 0.13282 0.18431 + Alpha virt. eigenvalues -- 0.19099 0.20482 0.21336 0.22242 0.23724 + Alpha virt. eigenvalues -- 0.25612 0.26688 0.27529 0.30153 0.30865 + Alpha virt. eigenvalues -- 0.33812 0.36082 0.38003 0.40256 0.43508 + Alpha virt. eigenvalues -- 0.44634 0.47973 0.50468 0.54490 0.56541 + Alpha virt. eigenvalues -- 0.56893 0.59781 0.62337 0.63449 0.64462 + Alpha virt. eigenvalues -- 0.64638 0.65355 0.67591 0.68600 0.71843 + Alpha virt. eigenvalues -- 0.72108 0.73120 0.75518 0.76676 0.78183 + Alpha virt. eigenvalues -- 0.80142 0.84861 0.85445 0.87306 0.88335 + Alpha virt. eigenvalues -- 0.88753 0.93035 0.94251 0.95817 0.96055 + Alpha virt. eigenvalues -- 0.96424 0.97330 0.98671 0.98899 0.99996 + Alpha virt. eigenvalues -- 1.00212 1.01193 1.03495 1.03651 1.05166 + Alpha virt. eigenvalues -- 1.06374 1.06881 1.07786 1.09965 1.10587 + Alpha virt. eigenvalues -- 1.12959 1.14119 1.15887 1.20229 1.20589 + Alpha virt. eigenvalues -- 1.25208 1.30282 1.30359 1.36106 1.40411 + Alpha virt. eigenvalues -- 1.47188 1.56394 1.61817 1.62284 1.68371 + Alpha virt. eigenvalues -- 1.81094 1.84539 2.01374 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.981742 0.621022 -0.022935 0.002502 0.000777 0.000055 + 2 C 0.621022 4.993068 0.318027 -0.074490 -0.035183 0.000246 + 3 C -0.022935 0.318027 5.175289 0.330575 -0.073419 0.002633 + 4 C 0.002502 -0.074490 0.330575 5.133082 0.285411 0.002568 + 5 C 0.000777 -0.035183 -0.073419 0.285411 5.115647 0.467138 + 6 C 0.000055 0.000246 0.002633 0.002568 0.467138 4.899750 + 7 C -0.000012 0.000878 -0.000148 0.000135 -0.017633 0.483306 + 8 Br -0.000000 0.000001 0.000000 -0.000023 0.002236 -0.040566 + 9 C 0.000161 0.000050 -0.000068 0.000693 -0.039829 -0.039179 + 10 C -0.004723 0.006364 0.001606 0.000711 -0.017366 -0.024784 + 11 C -0.032799 0.334193 -0.071959 -0.042123 0.462619 -0.021137 + 12 H 0.394568 -0.024605 0.003154 -0.000163 0.000276 -0.000000 + 13 H 0.396100 -0.027566 -0.007876 0.000157 -0.000102 -0.000000 + 14 H -0.004489 -0.028770 0.387944 -0.032227 0.002174 -0.000116 + 15 H -0.003140 -0.029971 0.392037 -0.029203 0.003505 -0.000044 + 16 H -0.000010 0.002173 -0.029893 0.386993 -0.026989 -0.004439 + 17 H -0.000029 0.003713 -0.030635 0.395805 -0.028894 -0.003977 + 18 H 0.000000 -0.000067 0.000047 -0.004200 -0.016210 0.389378 + 19 H 0.000001 -0.000024 0.000001 0.000004 0.000097 0.002526 + 20 H 0.002442 -0.006290 0.000084 -0.000077 0.002728 -0.000053 + 7 8 9 10 11 12 + 1 C -0.000012 -0.000000 0.000161 -0.004723 -0.032799 0.394568 + 2 C 0.000878 0.000001 0.000050 0.006364 0.334193 -0.024605 + 3 C -0.000148 0.000000 -0.000068 0.001606 -0.071959 0.003154 + 4 C 0.000135 -0.000023 0.000693 0.000711 -0.042123 -0.000163 + 5 C -0.017633 0.002236 -0.039829 -0.017366 0.462619 0.000276 + 6 C 0.483306 -0.040566 -0.039179 -0.024784 -0.021137 -0.000000 + 7 C 5.045666 0.213060 0.467782 -0.030629 -0.048575 -0.000002 + 8 Br 0.213060 34.932873 -0.039210 0.001803 0.000369 -0.000000 + 9 C 0.467782 -0.039210 4.963951 0.502554 -0.029360 -0.000002 + 10 C -0.030629 0.001803 0.502554 4.862966 0.460280 0.001167 + 11 C -0.048575 0.000369 -0.029360 0.460280 5.062455 -0.010359 + 12 H -0.000002 -0.000000 -0.000002 0.001167 -0.010359 0.482219 + 13 H 0.000000 -0.000000 -0.000002 0.000097 0.003863 -0.026270 + 14 H 0.000005 -0.000000 0.000002 -0.000100 0.002345 -0.000103 + 15 H 0.000002 -0.000000 0.000002 -0.000045 0.003517 -0.000079 + 16 H 0.000074 0.000000 -0.000003 -0.000066 -0.000296 0.000004 + 17 H 0.000107 -0.000001 -0.000006 -0.000040 0.001205 0.000003 + 18 H -0.019114 0.000628 0.002358 0.000031 0.002460 0.000000 + 19 H -0.022170 0.000720 0.394198 -0.017865 0.002905 0.000001 + 20 H 0.002741 -0.000055 -0.021123 0.394418 -0.019650 0.003905 + 13 14 15 16 17 18 + 1 C 0.396100 -0.004489 -0.003140 -0.000010 -0.000029 0.000000 + 2 C -0.027566 -0.028770 -0.029971 0.002173 0.003713 -0.000067 + 3 C -0.007876 0.387944 0.392037 -0.029893 -0.030635 0.000047 + 4 C 0.000157 -0.032227 -0.029203 0.386993 0.395805 -0.004200 + 5 C -0.000102 0.002174 0.003505 -0.026989 -0.028894 -0.016210 + 6 C -0.000000 -0.000116 -0.000044 -0.004439 -0.003977 0.389378 + 7 C 0.000000 0.000005 0.000002 0.000074 0.000107 -0.019114 + 8 Br -0.000000 -0.000000 -0.000000 0.000000 -0.000001 0.000628 + 9 C -0.000002 0.000002 0.000002 -0.000003 -0.000006 0.002358 + 10 C 0.000097 -0.000100 -0.000045 -0.000066 -0.000040 0.000031 + 11 C 0.003863 0.002345 0.003517 -0.000296 0.001205 0.002460 + 12 H -0.026270 -0.000103 -0.000079 0.000004 0.000003 0.000000 + 13 H 0.480932 0.000840 0.001786 -0.000005 -0.000003 -0.000000 + 14 H 0.000840 0.481264 -0.023128 0.002807 -0.005540 -0.000002 + 15 H 0.001786 -0.023128 0.479473 -0.004912 0.001567 -0.000001 + 16 H -0.000005 0.002807 -0.004912 0.484917 -0.026276 0.000589 + 17 H -0.000003 -0.005540 0.001567 -0.026276 0.481910 0.001114 + 18 H -0.000000 -0.000002 -0.000001 0.000589 0.001114 0.436415 + 19 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000059 + 20 H -0.000071 -0.000004 -0.000001 0.000002 0.000003 0.000006 + 19 20 + 1 C 0.000001 0.002442 + 2 C -0.000024 -0.006290 + 3 C 0.000001 0.000084 + 4 C 0.000004 -0.000077 + 5 C 0.000097 0.002728 + 6 C 0.002526 -0.000053 + 7 C -0.022170 0.002741 + 8 Br 0.000720 -0.000055 + 9 C 0.394198 -0.021123 + 10 C -0.017865 0.394418 + 11 C 0.002905 -0.019650 + 12 H 0.000001 0.003905 + 13 H -0.000000 -0.000071 + 14 H -0.000000 -0.000004 + 15 H -0.000000 -0.000001 + 16 H -0.000000 0.000002 + 17 H -0.000000 0.000003 + 18 H -0.000059 0.000006 + 19 H 0.433825 -0.003912 + 20 H -0.003912 0.445226 + Mulliken charges: + 1 + 1 C -0.331235 + 2 C -0.052770 + 3 C -0.374465 + 4 C -0.356132 + 5 C -0.086984 + 6 C -0.113306 + 7 C -0.075474 + 8 Br -0.071837 + 9 C -0.162969 + 10 C -0.136378 + 11 C -0.059953 + 12 H 0.176288 + 13 H 0.178120 + 14 H 0.217099 + 15 H 0.208634 + 16 H 0.215329 + 17 H 0.209975 + 18 H 0.206626 + 19 H 0.209752 + 20 H 0.199680 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.023173 + 2 C -0.052770 + 3 C 0.051267 + 4 C 0.069173 + 5 C -0.086984 + 6 C 0.093320 + 7 C -0.075474 + 8 Br -0.071837 + 9 C 0.046783 + 10 C 0.063302 + 11 C -0.059953 + Electronic spatial extent (au): = 3059.6704 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.7133 Y= -0.4264 Z= 0.0236 Tot= 1.7658 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -73.5192 YY= -69.5419 ZZ= -80.4839 + XY= 1.8553 XZ= -0.0227 YZ= 0.0161 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9958 YY= 4.9732 ZZ= -5.9689 + XY= 1.8553 XZ= -0.0227 YZ= 0.0161 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 83.6510 YYY= 3.2613 ZZZ= 0.4578 XYY= 27.7090 + XXY= -6.1287 XXZ= -0.2373 XZZ= 35.7434 YZZ= -6.2305 + YYZ= -0.1946 XYZ= 0.6507 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2711.9066 YYYY= -601.4814 ZZZZ= -97.5640 XXXY= -0.0892 + XXXZ= 3.9928 YYYX= -14.0127 YYYZ= -1.0872 ZZZX= -2.7035 + ZZZY= 0.2621 XXYY= -570.9021 XXZZ= -517.5540 YYZZ= -128.0350 + XXYZ= -1.5279 YYXZ= 2.2892 ZZXY= 11.2144 + N-N= 7.845952460535D+02 E-N=-8.582542759590D+03 KE= 2.940277105185D+03 + There are a total of 454868 grid points. + ElSum from density= 104.0000049955 + ElSum from atomic densities= 103.9999819963 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.047880 3.047880 -0.057449 0.060256 -0.004698 + 2 C 3.001072 3.001072 0.039396 -0.074265 0.009557 + 3 C 3.019675 3.019675 0.021126 -0.002714 -0.006104 + 4 C 3.019170 3.019170 -0.011315 0.012897 0.004016 + 5 C 2.999835 2.999835 -0.024830 -0.054908 -0.004621 + 6 C 3.024376 3.024376 -0.000864 -0.041597 -0.001941 + 7 C 2.995425 2.995425 0.051235 -0.004420 0.000451 + 8 Br 17.524945 17.524945 0.029475 -0.002093 0.000012 + 9 C 3.023298 3.023298 0.005414 0.036788 0.001375 + 10 C 3.015691 3.015691 -0.017689 0.044501 0.000254 + 11 C 3.007625 3.007625 -0.037423 0.017169 -0.001023 + 12 H 0.481467 0.481467 0.034851 0.148403 -0.013461 + 13 H 0.480591 0.480591 -0.155545 -0.017109 -0.000272 + 14 H 0.482304 0.482304 -0.056518 -0.032325 0.136881 + 15 H 0.482468 0.482468 -0.107976 -0.044763 -0.096102 + 16 H 0.482096 0.482096 -0.002794 -0.073460 -0.131647 + 17 H 0.482281 0.482281 0.017322 -0.109537 0.102327 + 18 H 0.476678 0.476678 0.051235 -0.153724 -0.004198 + 19 H 0.476820 0.476820 0.083402 0.141332 0.004126 + 20 H 0.476304 0.476304 -0.051429 0.149653 0.005080 + Tot 52.000002 52.000002 -0.190378 0.000084 0.000011 + + Dip from Atomic Chgs -0.483724 -0.167848 0.009277 + Total Dipole -0.674102 -0.167765 0.009288 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.095761 0.000000 -0.057449 0.060256 -0.004698 -0.193315 + 2 C -0.002144 0.000000 0.039396 -0.074265 0.009557 -0.017329 + 3 C -0.039351 0.000000 0.021126 -0.002714 -0.006104 -0.139925 + 4 C -0.038339 0.000000 -0.011315 0.012897 0.004016 -0.138616 + 5 C 0.000330 0.000000 -0.024830 -0.054908 -0.004621 -0.010560 + 6 C -0.048753 0.000000 -0.000864 -0.041597 -0.001941 -0.099418 + 7 C 0.009150 0.000000 0.051235 -0.004420 0.000451 -0.011987 + 8 Br -0.049889 0.000000 0.029475 -0.002093 0.000012 -0.035074 + 9 C -0.046597 0.000000 0.005414 0.036788 0.001375 -0.099910 + 10 C -0.031382 0.000000 -0.017689 0.044501 0.000254 -0.083551 + 11 C -0.015250 0.000000 -0.037423 0.017169 -0.001023 -0.020975 + 12 H 0.037067 0.000000 0.034851 0.148403 -0.013461 0.090152 + 13 H 0.038819 0.000000 -0.155545 -0.017109 -0.000272 0.091458 + 14 H 0.035391 0.000000 -0.056518 -0.032325 0.136881 0.089826 + 15 H 0.035064 0.000000 -0.107976 -0.044763 -0.096102 0.089337 + 16 H 0.035807 0.000000 -0.002794 -0.073460 -0.131647 0.090054 + 17 H 0.035437 0.000000 0.017322 -0.109537 0.102327 0.089557 + 18 H 0.046644 0.000000 0.051235 -0.153724 -0.004198 0.103560 + 19 H 0.046359 0.000000 0.083402 0.141332 0.004126 0.102955 + 20 H 0.047392 0.000000 -0.051429 0.149653 0.005080 0.103756 + Tot -0.000005 0.000000 -0.190378 0.000084 0.000011 -0.000005 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C -0.019875 -0.011705 + 2 C -0.002144 -0.017329 + 3 C 0.031104 0.039238 + 4 C 0.032905 0.040995 + 5 C 0.000330 -0.010560 + 6 C -0.002108 0.004142 + 7 C 0.009150 -0.011987 + 8 Br -0.049889 -0.035074 + 9 C -0.000238 0.003045 + 10 C 0.016009 0.020205 + 11 C -0.015250 -0.020975 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.365696420649E-02 + EQQ+QD+DD= 0.365696420649E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-874353.EIn" + output file "/home/rpaton/opt/midi/Gau-874353.EOu" + message file "/home/rpaton/opt/midi/Gau-874353.EMs" + fchk file "/home/rpaton/opt/midi/Gau-874353.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-874353.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-874353.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 79 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 79 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 79 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 142 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 142 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 237 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 9180 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 9180 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 9180 length 9180 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 9180 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 18225 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 27540 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 135 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 18225 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 9180 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 9180 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 9180 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 9180 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-874353 + + Job title: arbr79_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 C 1 s Cor( 1s) 1.99981 -10.22056 + 2 C 1 s Val( 2s) 1.03634 -0.11145 + 3 C 1 s Ryd( 3s) 0.00134 0.73358 + 4 C 1 px Val( 2p) 1.18771 -0.04698 + 5 C 1 px Ryd( 3p) 0.00387 1.09632 + 6 C 1 py Val( 2p) 1.16863 -0.03854 + 7 C 1 py Ryd( 3p) 0.00353 1.03151 + 8 C 1 pz Val( 2p) 1.03636 -0.11665 + 9 C 1 pz Ryd( 3p) 0.00079 0.90797 + + 10 C 2 s Cor( 1s) 1.99989 -10.24729 + 11 C 2 s Val( 2s) 0.86944 -0.04290 + 12 C 2 s Ryd( 3s) 0.00158 0.73907 + 13 C 2 px Val( 2p) 1.07085 -0.01743 + 14 C 2 px Ryd( 3p) 0.00390 1.29987 + 15 C 2 py Val( 2p) 1.08794 -0.03307 + 16 C 2 py Ryd( 3p) 0.00572 1.49243 + 17 C 2 pz Val( 2p) 0.99119 -0.10489 + 18 C 2 pz Ryd( 3p) 0.00102 1.00763 + + 19 C 3 s Cor( 1s) 1.99977 -10.23864 + 20 C 3 s Val( 2s) 1.04162 -0.17162 + 21 C 3 s Ryd( 3s) 0.00051 1.23669 + 22 C 3 px Val( 2p) 1.14837 -0.09263 + 23 C 3 px Ryd( 3p) 0.00206 1.01647 + 24 C 3 py Val( 2p) 1.04601 -0.07104 + 25 C 3 py Ryd( 3p) 0.00134 0.95855 + 26 C 3 pz Val( 2p) 1.26993 -0.11773 + 27 C 3 pz Ryd( 3p) 0.00136 1.10660 + + 28 C 4 s Cor( 1s) 1.99976 -10.24205 + 29 C 4 s Val( 2s) 1.03664 -0.16875 + 30 C 4 s Ryd( 3s) 0.00047 1.23261 + 31 C 4 px Val( 2p) 1.02934 -0.07398 + 32 C 4 px Ryd( 3p) 0.00185 0.96600 + 33 C 4 py Val( 2p) 1.16649 -0.09264 + 34 C 4 py Ryd( 3p) 0.00186 0.97846 + 35 C 4 pz Val( 2p) 1.26867 -0.11965 + 36 C 4 pz Ryd( 3p) 0.00139 1.11185 + + 37 C 5 s Cor( 1s) 1.99991 -10.25048 + 38 C 5 s Val( 2s) 0.85010 -0.03012 + 39 C 5 s Ryd( 3s) 0.00104 0.75308 + 40 C 5 px Val( 2p) 1.09777 -0.02805 + 41 C 5 px Ryd( 3p) 0.00477 1.45906 + 42 C 5 py Val( 2p) 1.06986 -0.03383 + 43 C 5 py Ryd( 3p) 0.00415 1.36888 + 44 C 5 pz Val( 2p) 0.97560 -0.11097 + 45 C 5 pz Ryd( 3p) 0.00099 1.00523 + + 46 C 6 s Cor( 1s) 1.99984 -10.24578 + 47 C 6 s Val( 2s) 0.93362 -0.06495 + 48 C 6 s Ryd( 3s) 0.00113 0.72936 + 49 C 6 px Val( 2p) 1.09276 -0.02778 + 50 C 6 px Ryd( 3p) 0.00624 1.04707 + 51 C 6 py Val( 2p) 1.19611 -0.07451 + 52 C 6 py Ryd( 3p) 0.00576 1.32523 + 53 C 6 pz Val( 2p) 1.00983 -0.12190 + 54 C 6 pz Ryd( 3p) 0.00037 0.93776 + + 55 C 7 s Cor( 1s) 1.99989 -10.29276 + 56 C 7 s Val( 2s) 0.93556 -0.14065 + 57 C 7 s Ryd( 3s) 0.00052 0.72155 + 58 C 7 px Val( 2p) 0.99497 -0.12212 + 59 C 7 px Ryd( 3p) 0.00667 1.35915 + 60 C 7 py Val( 2p) 1.11294 -0.05986 + 61 C 7 py Ryd( 3p) 0.00759 1.10753 + 62 C 7 pz Val( 2p) 1.06556 -0.15474 + 63 C 7 pz Ryd( 3p) 0.00076 0.94995 + + 64 Br 8 s Cor( 3s) 2.00000 -20.36897 + 65 Br 8 s Cor( 1s) 2.00000 -451.49693 + 66 Br 8 s Cor( 2s) 1.99999 -79.74575 + 67 Br 8 s Val( 4s) 1.86999 -0.76670 + 68 Br 8 s Ryd( 5s) 0.00288 0.85212 + 69 Br 8 px Cor( 3p) 2.00000 -7.17056 + 70 Br 8 px Cor( 2p) 1.99999 -55.66947 + 71 Br 8 px Val( 4p) 1.12852 -0.23113 + 72 Br 8 px Ryd( 5p) 0.00351 0.73681 + 73 Br 8 py Cor( 3p) 2.00000 -7.15620 + 74 Br 8 py Cor( 2p) 1.99999 -55.66590 + 75 Br 8 py Val( 4p) 1.97017 -0.35801 + 76 Br 8 py Ryd( 5p) 0.00135 0.76828 + 77 Br 8 pz Cor( 3p) 2.00000 -7.15620 + 78 Br 8 pz Cor( 2p) 2.00000 -55.66586 + 79 Br 8 pz Val( 4p) 1.94345 -0.35459 + 80 Br 8 pz Ryd( 5p) 0.00075 0.73219 + 81 Br 8 dxy Cor( 3d) 1.99968 -2.77004 + 82 Br 8 dxy Ryd( 4d) 0.00089 0.92550 + 83 Br 8 dxz Cor( 3d) 1.99987 -2.77010 + 84 Br 8 dxz Ryd( 4d) 0.00221 0.72201 + 85 Br 8 dyz Cor( 3d) 2.00000 -2.75885 + 86 Br 8 dyz Ryd( 4d) 0.00007 0.65051 + 87 Br 8 dx2y2 Cor( 3d) 1.99943 -2.77026 + 88 Br 8 dx2y2 Ryd( 4d) 0.00480 1.00089 + 89 Br 8 dz2 Cor( 3d) 1.99980 -2.76267 + 90 Br 8 dz2 Ryd( 4d) 0.00160 0.76593 + + 91 C 9 s Cor( 1s) 1.99986 -10.24546 + 92 C 9 s Val( 2s) 0.94612 -0.08121 + 93 C 9 s Ryd( 3s) 0.00092 0.73832 + 94 C 9 px Val( 2p) 1.12790 -0.04139 + 95 C 9 px Ryd( 3p) 0.00623 1.13896 + 96 C 9 py Val( 2p) 1.16176 -0.06345 + 97 C 9 py Ryd( 3p) 0.00524 1.24483 + 98 C 9 pz Val( 2p) 1.01006 -0.12276 + 99 C 9 pz Ryd( 3p) 0.00044 0.93412 + + 100 C 10 s Cor( 1s) 1.99984 -10.24553 + 101 C 10 s Val( 2s) 0.93598 -0.06511 + 102 C 10 s Ryd( 3s) 0.00070 0.74026 + 103 C 10 px Val( 2p) 1.08615 -0.02267 + 104 C 10 px Ryd( 3p) 0.00498 1.09442 + 105 C 10 py Val( 2p) 1.18850 -0.05846 + 106 C 10 py Ryd( 3p) 0.00529 1.33887 + 107 C 10 pz Val( 2p) 0.98700 -0.11663 + 108 C 10 pz Ryd( 3p) 0.00028 0.93818 + + 109 C 11 s Cor( 1s) 1.99989 -10.24508 + 110 C 11 s Val( 2s) 0.84316 -0.00898 + 111 C 11 s Ryd( 3s) 0.00102 0.75432 + 112 C 11 px Val( 2p) 1.09010 -0.03042 + 113 C 11 px Ryd( 3p) 0.00466 1.51661 + 114 C 11 py Val( 2p) 1.10608 -0.02832 + 115 C 11 py Ryd( 3p) 0.00538 1.44983 + 116 C 11 pz Val( 2p) 1.00832 -0.11144 + 117 C 11 pz Ryd( 3p) 0.00027 1.00960 + + 118 H 12 s Val( 1s) 0.77430 0.11905 + 119 H 12 s Ryd( 2s) 0.00067 0.65322 + + 120 H 13 s Val( 1s) 0.76974 0.12189 + 121 H 13 s Ryd( 2s) 0.00059 0.62147 + + 122 H 14 s Val( 1s) 0.72739 0.12950 + 123 H 14 s Ryd( 2s) 0.00104 0.61997 + + 124 H 15 s Val( 1s) 0.73017 0.13246 + 125 H 15 s Ryd( 2s) 0.00092 0.61791 + + 126 H 16 s Val( 1s) 0.72893 0.12692 + 127 H 16 s Ryd( 2s) 0.00117 0.61751 + + 128 H 17 s Val( 1s) 0.73120 0.12881 + 129 H 17 s Ryd( 2s) 0.00101 0.61544 + + 130 H 18 s Val( 1s) 0.73441 0.14023 + 131 H 18 s Ryd( 2s) 0.00120 0.62449 + + 132 H 19 s Val( 1s) 0.73337 0.14537 + 133 H 19 s Ryd( 2s) 0.00117 0.61790 + + 134 H 20 s Val( 1s) 0.74512 0.13678 + 135 H 20 s Ryd( 2s) 0.00084 0.65028 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + C 1 -0.43838 1.99981 4.42904 0.00953 6.43838 + C 2 -0.03154 1.99989 4.01942 0.01222 6.03154 + C 3 -0.51097 1.99977 4.50593 0.00527 6.51097 + C 4 -0.50646 1.99976 4.50114 0.00555 6.50646 + C 5 -0.00417 1.99991 3.99332 0.01094 6.00417 + C 6 -0.24569 1.99984 4.23233 0.01351 6.24569 + C 7 -0.12447 1.99989 4.10903 0.01555 6.12447 + Br 8 0.07106 27.99875 6.91213 0.01806 34.92894 + C 9 -0.25853 1.99986 4.24583 0.01284 6.25853 + C 10 -0.20872 1.99984 4.19763 0.01125 6.20872 + C 11 -0.05888 1.99989 4.04766 0.01133 6.05888 + H 12 0.22503 0.00000 0.77430 0.00067 0.77497 + H 13 0.22966 0.00000 0.76974 0.00059 0.77034 + H 14 0.27157 0.00000 0.72739 0.00104 0.72843 + H 15 0.26890 0.00000 0.73017 0.00092 0.73110 + H 16 0.26989 0.00000 0.72893 0.00117 0.73011 + H 17 0.26780 0.00000 0.73120 0.00101 0.73220 + H 18 0.26439 0.00000 0.73441 0.00120 0.73561 + H 19 0.26546 0.00000 0.73337 0.00117 0.73454 + H 20 0.25404 0.00000 0.74512 0.00084 0.74596 + ==================================================================== + * Total * 0.00000 47.99722 55.86809 0.13468 104.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99722 ( 99.9942% of 48) + Valence 55.86809 ( 99.7645% of 56) + Natural Minimal Basis 103.86532 ( 99.8705% of 104) + Natural Rydberg Basis 0.13468 ( 0.1295% of 104) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 1.04)2p( 3.39)3p( 0.01) + C 2 [core]2s( 0.87)2p( 3.15)3p( 0.01) + C 3 [core]2s( 1.04)2p( 3.46) + C 4 [core]2s( 1.04)2p( 3.46)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.14)3p( 0.01) + C 6 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 7 [core]2s( 0.94)2p( 3.17)3p( 0.02) + Br 8 [core]4s( 1.87)4p( 5.04)4d( 0.01)5p( 0.01) + C 9 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 10 [core]2s( 0.94)2p( 3.26)3p( 0.01) + C 11 [core]2s( 0.84)2p( 3.20)3p( 0.01) + H 12 1s( 0.77) + H 13 1s( 0.77) + H 14 1s( 0.73) + H 15 1s( 0.73) + H 16 1s( 0.73) + H 17 1s( 0.73) + H 18 1s( 0.73) + H 19 1s( 0.73) + H 20 1s( 0.75) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0000 1.8741 0.0182 0.0043 0.0413 0.0004 0.0228 0.0034 0.0004 + 2. C 1.8741 0.0000 0.9971 0.0058 0.0132 0.0059 0.0003 0.0005 0.0074 + 3. C 0.0182 0.9971 0.0000 1.0003 0.0057 0.0041 0.0004 0.0004 0.0002 + 4. C 0.0043 0.0058 1.0003 0.0000 1.0054 0.0125 0.0064 0.0011 0.0011 + 5. C 0.0413 0.0132 0.0057 1.0054 0.0000 1.4081 0.0142 0.0114 0.1005 + 6. C 0.0004 0.0059 0.0041 0.0125 1.4081 0.0000 1.4066 0.0361 0.0149 + 7. C 0.0228 0.0003 0.0004 0.0064 0.0142 1.4066 0.0000 1.0351 1.3931 + 8. Br 0.0034 0.0005 0.0004 0.0011 0.0114 0.0361 1.0351 0.0000 0.0348 + 9. C 0.0004 0.0074 0.0002 0.0011 0.1005 0.0149 1.3931 0.0348 0.0000 + 10. C 0.0352 0.0121 0.0048 0.0059 0.0138 0.1063 0.0139 0.0118 1.4439 + 11. C 0.0143 1.0485 0.0071 0.0111 1.3461 0.0130 0.0936 0.0116 0.0117 + 12. H 0.9287 0.0048 0.0115 0.0006 0.0002 0.0001 0.0000 0.0000 0.0001 + 13. H 0.9288 0.0047 0.0035 0.0001 0.0002 0.0002 0.0000 0.0000 0.0001 + 14. H 0.0159 0.0022 0.8990 0.0020 0.0009 0.0001 0.0001 0.0000 0.0001 + 15. H 0.0076 0.0021 0.9068 0.0017 0.0032 0.0000 0.0003 0.0001 0.0002 + 16. H 0.0022 0.0007 0.0023 0.8974 0.0022 0.0065 0.0001 0.0000 0.0036 + 17. H 0.0008 0.0028 0.0019 0.9040 0.0021 0.0043 0.0001 0.0000 0.0025 + 18. H 0.0001 0.0002 0.0001 0.0026 0.0052 0.9008 0.0042 0.0048 0.0058 + 19. H 0.0000 0.0002 0.0002 0.0002 0.0002 0.0057 0.0041 0.0047 0.9026 + 20. H 0.0003 0.0022 0.0002 0.0004 0.0068 0.0001 0.0058 0.0010 0.0043 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0352 0.0143 0.9287 0.9288 0.0159 0.0076 0.0022 0.0008 0.0001 + 2. C 0.0121 1.0485 0.0048 0.0047 0.0022 0.0021 0.0007 0.0028 0.0002 + 3. C 0.0048 0.0071 0.0115 0.0035 0.8990 0.9068 0.0023 0.0019 0.0001 + 4. C 0.0059 0.0111 0.0006 0.0001 0.0020 0.0017 0.8974 0.9040 0.0026 + 5. C 0.0138 1.3461 0.0002 0.0002 0.0009 0.0032 0.0022 0.0021 0.0052 + 6. C 0.1063 0.0130 0.0001 0.0002 0.0001 0.0000 0.0065 0.0043 0.9008 + 7. C 0.0139 0.0936 0.0000 0.0000 0.0001 0.0003 0.0001 0.0001 0.0042 + 8. Br 0.0118 0.0116 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0048 + 9. C 1.4439 0.0117 0.0001 0.0001 0.0001 0.0002 0.0036 0.0025 0.0058 + 10. C 0.0000 1.3690 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 + 11. C 1.3690 0.0000 0.0028 0.0098 0.0014 0.0035 0.0080 0.0074 0.0069 + 12. H 0.0002 0.0028 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 + 13. H 0.0001 0.0098 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 + 14. H 0.0001 0.0014 0.0000 0.0000 0.0000 0.0007 0.0030 0.0021 0.0000 + 15. H 0.0001 0.0035 0.0000 0.0001 0.0007 0.0000 0.0019 0.0005 0.0000 + 16. H 0.0001 0.0080 0.0000 0.0000 0.0030 0.0019 0.0000 0.0006 0.0001 + 17. H 0.0001 0.0074 0.0002 0.0000 0.0021 0.0005 0.0006 0.0000 0.0001 + 18. H 0.0002 0.0069 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 + 19. H 0.0048 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 + 20. H 0.9075 0.0043 0.0009 0.0002 0.0000 0.0000 0.0001 0.0001 0.0003 + + Atom 19 20 + ---- ------ ------ + 1. C 0.0000 0.0003 + 2. C 0.0002 0.0022 + 3. C 0.0002 0.0002 + 4. C 0.0002 0.0004 + 5. C 0.0002 0.0068 + 6. C 0.0057 0.0001 + 7. C 0.0041 0.0058 + 8. Br 0.0047 0.0010 + 9. C 0.9026 0.0043 + 10. C 0.0048 0.9075 + 11. C 0.0058 0.0043 + 12. H 0.0000 0.0009 + 13. H 0.0000 0.0002 + 14. H 0.0000 0.0000 + 15. H 0.0000 0.0000 + 16. H 0.0000 0.0001 + 17. H 0.0000 0.0001 + 18. H 0.0003 0.0003 + 19. H 0.0000 0.0022 + 20. H 0.0022 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. C 3.8988 + 2. C 3.9850 + 3. C 3.8638 + 4. C 3.8630 + 5. C 3.9807 + 6. C 3.9258 + 7. C 4.0011 + 8. Br 1.1570 + 9. C 3.9274 + 10. C 3.9298 + 11. C 3.9759 + 12. H 0.9504 + 13. H 0.9482 + 14. H 0.9278 + 15. H 0.9290 + 16. H 0.9289 + 17. H 0.9298 + 18. H 0.9319 + 19. H 0.9313 + 20. H 0.9367 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0000 1.3690 0.1350 0.0659 0.2033 0.0199 0.1509 0.0580 0.0206 + 2. C 1.3690 0.0000 0.9986 0.0761 0.1151 0.0766 0.0172 0.0233 0.0861 + 3. C 0.1350 0.9986 0.0000 1.0001 0.0758 0.0643 0.0194 0.0210 0.0146 + 4. C 0.0659 0.0761 1.0001 0.0000 1.0027 0.1119 0.0797 0.0338 0.0329 + 5. C 0.2033 0.1151 0.0758 1.0027 0.0000 1.1866 0.1191 0.1068 0.3170 + 6. C 0.0199 0.0766 0.0643 0.1119 1.1866 0.0000 1.1860 0.1901 0.1222 + 7. C 0.1509 0.0172 0.0194 0.0797 0.1191 1.1860 0.0000 1.0174 1.1803 + 8. Br 0.0580 0.0233 0.0210 0.0338 0.1068 0.1901 1.0174 0.0000 0.1865 + 9. C 0.0206 0.0861 0.0146 0.0329 0.3170 0.1222 1.1803 0.1865 0.0000 + 10. C 0.1875 0.1101 0.0690 0.0771 0.1173 0.3260 0.1179 0.1088 1.2016 + 11. C 0.1196 1.0240 0.0842 0.1054 1.1602 0.1139 0.3059 0.1075 0.1079 + 12. H 0.9637 0.0694 0.1071 0.0238 0.0145 0.0072 0.0039 0.0027 0.0099 + 13. H 0.9637 0.0687 0.0588 0.0117 0.0139 0.0138 0.0060 0.0017 0.0089 + 14. H 0.1260 0.0472 0.9481 0.0450 0.0295 0.0094 0.0107 0.0066 0.0082 + 15. H 0.0874 0.0459 0.9523 0.0415 0.0566 0.0066 0.0162 0.0091 0.0150 + 16. H 0.0469 0.0258 0.0484 0.9473 0.0472 0.0808 0.0081 0.0029 0.0597 + 17. H 0.0277 0.0529 0.0437 0.9508 0.0453 0.0656 0.0082 0.0036 0.0504 + 18. H 0.0106 0.0153 0.0085 0.0511 0.0719 0.9491 0.0652 0.0695 0.0764 + 19. H 0.0046 0.0135 0.0154 0.0139 0.0141 0.0755 0.0640 0.0689 0.9501 + 20. H 0.0175 0.0472 0.0139 0.0190 0.0823 0.0103 0.0764 0.0310 0.0656 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.1875 0.1196 0.9637 0.9637 0.1260 0.0874 0.0469 0.0277 0.0106 + 2. C 0.1101 1.0240 0.0694 0.0687 0.0472 0.0459 0.0258 0.0529 0.0153 + 3. C 0.0690 0.0842 0.1071 0.0588 0.9481 0.9523 0.0484 0.0437 0.0085 + 4. C 0.0771 0.1054 0.0238 0.0117 0.0450 0.0415 0.9473 0.9508 0.0511 + 5. C 0.1173 1.1602 0.0145 0.0139 0.0295 0.0566 0.0472 0.0453 0.0719 + 6. C 0.3260 0.1139 0.0072 0.0138 0.0094 0.0066 0.0808 0.0656 0.9491 + 7. C 0.1179 0.3059 0.0039 0.0060 0.0107 0.0162 0.0081 0.0082 0.0652 + 8. Br 0.1088 0.1075 0.0027 0.0017 0.0066 0.0091 0.0029 0.0036 0.0695 + 9. C 1.2016 0.1079 0.0099 0.0089 0.0082 0.0150 0.0597 0.0504 0.0764 + 10. C 0.0000 1.1700 0.0145 0.0095 0.0093 0.0112 0.0100 0.0102 0.0125 + 11. C 1.1700 0.0000 0.0531 0.0991 0.0380 0.0590 0.0896 0.0863 0.0828 + 12. H 0.0145 0.0531 0.0000 0.0146 0.0056 0.0022 0.0058 0.0134 0.0053 + 13. H 0.0095 0.0991 0.0146 0.0000 0.0067 0.0122 0.0020 0.0050 0.0075 + 14. H 0.0093 0.0380 0.0056 0.0067 0.0000 0.0268 0.0550 0.0462 0.0014 + 15. H 0.0112 0.0590 0.0022 0.0122 0.0268 0.0000 0.0441 0.0222 0.0046 + 16. H 0.0100 0.0896 0.0058 0.0020 0.0550 0.0441 0.0000 0.0253 0.0080 + 17. H 0.0102 0.0863 0.0134 0.0050 0.0462 0.0222 0.0253 0.0000 0.0112 + 18. H 0.0125 0.0828 0.0053 0.0075 0.0014 0.0046 0.0080 0.0112 0.0000 + 19. H 0.0692 0.0763 0.0038 0.0039 0.0028 0.0038 0.0010 0.0011 0.0183 + 20. H 0.9526 0.0658 0.0301 0.0136 0.0027 0.0043 0.0074 0.0113 0.0168 + + Atom 19 20 + ---- ------ ------ + 1. C 0.0046 0.0175 + 2. C 0.0135 0.0472 + 3. C 0.0154 0.0139 + 4. C 0.0139 0.0190 + 5. C 0.0141 0.0823 + 6. C 0.0755 0.0103 + 7. C 0.0640 0.0764 + 8. Br 0.0689 0.0310 + 9. C 0.9501 0.0656 + 10. C 0.0692 0.9526 + 11. C 0.0763 0.0658 + 12. H 0.0038 0.0301 + 13. H 0.0039 0.0136 + 14. H 0.0028 0.0027 + 15. H 0.0038 0.0043 + 16. H 0.0010 0.0074 + 17. H 0.0011 0.0113 + 18. H 0.0183 0.0168 + 19. H 0.0000 0.0474 + 20. H 0.0474 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 100.51642 3.48358 24 22 0 6 3 3 + 2 2 1.68 101.13672 2.86328 24 23 0 5 2 3 + 3 2 1.67 101.80598 2.19402 24 24 0 4 1 3 + 4 2 1.65 101.80598 2.19402 24 24 0 4 1 3 + 5 2 1.62 102.38833 1.61167 24 25 0 3 0 3 + 6 2 1.61 102.41196 1.58804 24 25 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99722 ( 99.994% of 48) + Valence Lewis 54.41474 ( 97.169% of 56) + ================== ============================= + Total Lewis 102.41196 ( 98.473% of 104) + ----------------------------------------------------- + Valence non-Lewis 1.49055 ( 1.433% of 104) + Rydberg non-Lewis 0.09749 ( 0.094% of 104) + ================== ============================= + Total non-Lewis 1.58804 ( 1.527% of 104) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99981) 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 + 2. (1.99989) 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 + 3. (1.99977) 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 + 4. (1.99976) 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 + 5. (1.99991) 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 + 6. (1.99984) 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 + 7. (1.99989) 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 + 8. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 9. (2.00000) CR ( 2)Br 8 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 + 10. (1.99999) CR ( 3)Br 8 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 + 11. (2.00000) CR ( 4)Br 8 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 + 12. (1.99999) CR ( 5)Br 8 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 + 13. (2.00000) CR ( 6)Br 8 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 + 14. (1.99999) CR ( 7)Br 8 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 + 15. (2.00000) CR ( 8)Br 8 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 + 16. (2.00000) CR ( 9)Br 8 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 + 17. (1.99968) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 18. (1.99987) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 19. (2.00000) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 20. (1.99943) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 21. (1.99980) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 + 22. (1.99986) 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 + 23. (1.99984) 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 + 24. (1.99989) CR ( 1) C 11 s(100.00%) + 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 + 25. (1.99729) LP ( 1)Br 8 s( 87.28%)p 0.15( 12.71%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9342 -0.0096 + 0.0000 0.0000 0.3543 0.0134 0.0000 + 0.0000 -0.0380 -0.0015 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0009 0.0000 + 0.0000 0.0000 0.0001 0.0000 -0.0039 + 0.0000 0.0010 + 26. (1.98201) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0019 -0.0001 + 0.0000 0.0000 -0.1115 0.0019 0.0000 + 0.0000 -0.9932 0.0160 0.0000 0.0000 + -0.0252 0.0004 0.0000 0.0141 0.0000 + 0.0004 0.0000 0.0000 0.0000 0.0032 + 0.0000 -0.0001 + 27. (1.94432) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 0.0032 0.0000 0.0000 + 0.0000 0.0250 -0.0004 0.0000 0.0000 + -0.9995 0.0140 0.0000 -0.0004 0.0000 + 0.0160 0.0000 -0.0018 0.0000 -0.0001 + 0.0000 0.0000 + 28. (1.98479) BD ( 1) C 1- C 2 + ( 47.79%) 0.6913* C 1 s( 39.86%)p 1.51( 60.14%) + 0.0000 0.6309 0.0252 0.4973 0.0281 + -0.5870 -0.0358 0.0863 0.0030 + ( 52.21%) 0.7226* C 2 s( 40.14%)p 1.49( 59.86%) + 0.0000 0.6333 0.0202 -0.5009 -0.0172 + 0.5885 0.0146 -0.0282 -0.0026 + 29. (1.94431) BD ( 2) C 1- C 2 + ( 51.21%) 0.7156* C 1 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0184 0.0017 0.0242 0.0014 + -0.1056 0.0002 -0.9937 0.0209 + ( 48.79%) 0.6985* C 2 s( 0.03%)p99.99( 99.97%) + 0.0000 0.0187 -0.0007 -0.0039 -0.0008 + -0.0712 0.0024 -0.9972 0.0107 + 30. (1.98520) BD ( 1) C 1- H 12 + ( 61.23%) 0.7825* C 1 s( 30.10%)p 2.32( 69.90%) + 0.0000 0.5485 -0.0097 0.2540 -0.0190 + 0.7934 -0.0004 -0.0680 -0.0004 + ( 38.77%) 0.6227* H 12 s(100.00%) + 1.0000 0.0015 + 31. (1.98632) BD ( 1) C 1- H 13 + ( 61.45%) 0.7839* C 1 s( 30.06%)p 2.33( 69.94%) + 0.0000 0.5482 -0.0096 -0.8284 0.0037 + -0.1136 0.0171 0.0020 -0.0014 + ( 38.55%) 0.6209* H 13 s(100.00%) + 1.0000 0.0013 + 32. (1.97669) BD ( 1) C 2- C 3 + ( 50.24%) 0.7088* C 2 s( 29.03%)p 2.44( 70.97%) + 0.0000 0.5386 -0.0164 -0.2598 -0.0194 + -0.7979 0.0222 0.0682 0.0000 + ( 49.76%) 0.7054* C 3 s( 26.25%)p 2.81( 73.75%) + 0.0000 0.5123 0.0045 0.1780 -0.0093 + 0.8360 0.0149 -0.0816 -0.0011 + 33. (1.96889) BD ( 1) C 2- C 11 + ( 49.17%) 0.7012* C 2 s( 30.73%)p 2.25( 69.27%) + 0.0000 0.5543 -0.0054 0.8254 0.0008 + 0.1059 0.0157 -0.0004 -0.0011 + ( 50.83%) 0.7130* C 11 s( 31.85%)p 2.14( 68.15%) + 0.0000 0.5643 -0.0053 -0.8244 0.0110 + 0.0387 0.0154 0.0021 0.0004 + 34. (1.98584) BD ( 1) C 3- C 4 + ( 49.77%) 0.7055* C 3 s( 25.29%)p 2.95( 74.71%) + 0.0000 0.5029 0.0024 0.7130 -0.0080 + -0.4719 -0.0196 -0.1245 -0.0025 + ( 50.23%) 0.7087* C 4 s( 25.24%)p 2.96( 74.76%) + 0.0000 0.5024 0.0012 -0.7589 -0.0113 + 0.3959 -0.0178 0.1205 0.0025 + 35. (1.97774) BD ( 1) C 3- H 14 + ( 63.51%) 0.7969* C 3 s( 23.74%)p 3.21( 76.26%) + 0.0000 0.4872 -0.0044 -0.3062 -0.0069 + -0.1550 -0.0036 0.8029 -0.0101 + ( 36.49%) 0.6041* H 14 s(100.00%) + 1.0000 0.0009 + 36. (1.98395) BD ( 1) C 3- H 15 + ( 63.43%) 0.7965* C 3 s( 24.71%)p 3.05( 75.29%) + 0.0000 0.4971 -0.0002 -0.6049 0.0028 + -0.2321 -0.0020 -0.5770 0.0113 + ( 36.57%) 0.6047* H 15 s(100.00%) + 1.0000 0.0007 + 37. (1.97764) BD ( 1) C 4- C 5 + ( 49.14%) 0.7010* C 4 s( 26.28%)p 2.81( 73.72%) + 0.0000 0.5126 0.0094 0.6411 0.0223 + 0.5698 0.0029 0.0312 0.0005 + ( 50.86%) 0.7132* C 5 s( 30.71%)p 2.26( 69.29%) + 0.0000 0.5541 -0.0079 -0.5364 0.0300 + -0.6354 -0.0035 -0.0247 -0.0011 + 38. (1.97737) BD ( 1) C 4- H 16 + ( 63.48%) 0.7968* C 4 s( 23.91%)p 3.18( 76.09%) + 0.0000 0.4890 -0.0049 -0.0044 -0.0011 + -0.3921 -0.0060 -0.7791 0.0120 + ( 36.52%) 0.6043* H 16 s(100.00%) + 1.0000 0.0016 + 39. (1.98247) BD ( 1) C 4- H 17 + ( 63.41%) 0.7963* C 4 s( 24.57%)p 3.07( 75.43%) + 0.0000 0.4957 -0.0025 0.1107 -0.0042 + -0.6038 0.0003 0.6142 -0.0126 + ( 36.59%) 0.6049* H 17 s(100.00%) + 1.0000 0.0012 + 40. (1.97051) BD ( 1) C 5- C 6 + ( 50.76%) 0.7125* C 5 s( 36.33%)p 1.75( 63.67%) + 0.0000 0.6026 0.0112 0.7857 0.0030 + -0.1374 -0.0217 -0.0053 -0.0004 + ( 49.24%) 0.7017* C 6 s( 35.77%)p 1.80( 64.23%) + 0.0000 0.5980 0.0094 -0.7974 -0.0241 + 0.0727 -0.0233 0.0003 -0.0004 + 41. (1.96705) BD ( 1) C 5- C 11 + ( 49.80%) 0.7057* C 5 s( 32.94%)p 2.04( 67.06%) + 0.0000 0.5740 -0.0019 -0.3071 -0.0020 + 0.7587 0.0100 0.0245 0.0004 + ( 50.20%) 0.7085* C 11 s( 32.32%)p 2.09( 67.68%) + 0.0000 0.5685 -0.0025 0.3543 0.0054 + -0.7423 -0.0040 -0.0148 -0.0005 + 42. (1.61422) BD ( 2) C 5- C 11 + ( 48.69%) 0.6978* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0028 -0.0018 -0.0016 0.0006 + -0.0350 0.0000 0.9994 0.0007 + ( 51.31%) 0.7163* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0012 -0.0017 0.0009 -0.0001 + -0.0204 0.0011 0.9998 0.0025 + 43. (1.97944) BD ( 1) C 6- C 7 + ( 49.20%) 0.7014* C 6 s( 34.78%)p 1.88( 65.22%) + 0.0000 0.5896 0.0126 0.4990 0.0386 + 0.6336 -0.0047 0.0174 -0.0002 + ( 50.80%) 0.7127* C 7 s( 38.86%)p 1.57( 61.14%) + 0.0000 0.6234 0.0040 -0.4106 0.0000 + -0.6645 -0.0300 -0.0174 -0.0007 + 44. (1.68737) BD ( 2) C 6- C 7 + ( 47.86%) 0.6918* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0004 0.0002 -0.0017 -0.0002 + -0.0265 0.0000 0.9996 -0.0042 + ( 52.14%) 0.7221* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0003 0.0000 -0.0025 0.0000 + -0.0249 -0.0001 0.9997 0.0042 + 45. (1.98152) BD ( 1) C 6- H 18 + ( 63.33%) 0.7958* C 6 s( 29.50%)p 2.39( 70.50%) + 0.0000 0.5429 -0.0146 0.3365 -0.0107 + -0.7686 0.0224 -0.0200 0.0006 + ( 36.67%) 0.6055* H 18 s(100.00%) + 1.0000 0.0027 + 46. (1.98763) BD ( 1) C 7-Br 8 + ( 50.18%) 0.7084* C 7 s( 22.30%)p 3.48( 77.70%) + 0.0000 0.4722 -0.0089 0.8747 -0.0468 + -0.0978 0.0054 -0.0001 0.0000 + ( 49.82%) 0.7059*Br 8 s( 12.91%)p 6.70( 86.47%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3557 0.0510 + 0.0000 0.0000 -0.9224 -0.0545 0.0000 + 0.0000 0.1042 0.0062 0.0000 0.0000 + -0.0003 0.0000 0.0000 -0.0153 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0668 + 0.0000 -0.0390 + 47. (1.98059) BD ( 1) C 7- C 9 + ( 51.00%) 0.7141* C 7 s( 38.81%)p 1.58( 61.19%) + 0.0000 0.6230 0.0048 -0.2534 0.0062 + 0.7392 0.0297 0.0180 0.0007 + ( 49.00%) 0.7000* C 9 s( 34.73%)p 1.88( 65.27%) + 0.0000 0.5892 0.0137 0.3403 0.0371 + -0.7315 -0.0069 -0.0190 -0.0001 + 48. (1.97369) BD ( 1) C 9- C 10 + ( 50.16%) 0.7082* C 9 s( 35.73%)p 1.80( 64.27%) + 0.0000 0.5977 0.0060 -0.7931 -0.0162 + 0.1114 0.0319 0.0004 0.0009 + ( 49.84%) 0.7060* C 10 s( 35.36%)p 1.83( 64.64%) + 0.0000 0.5946 0.0070 0.7996 0.0222 + -0.0756 0.0268 -0.0038 0.0006 + 49. (1.67933) BD ( 2) C 9- C 10 + ( 50.85%) 0.7131* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0002 0.0002 -0.0031 -0.0001 + -0.0272 0.0005 0.9996 -0.0119 + ( 49.15%) 0.7011* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0011 0.0003 0.0012 -0.0005 + -0.0289 0.0003 0.9995 -0.0096 + 50. (1.98236) BD ( 1) C 9- H 19 + ( 63.36%) 0.7960* C 9 s( 29.58%)p 2.38( 70.42%) + 0.0000 0.5437 -0.0141 0.5035 -0.0169 + 0.6706 -0.0164 0.0197 -0.0005 + ( 36.64%) 0.6053* H 19 s(100.00%) + 1.0000 0.0025 + 51. (1.97390) BD ( 1) C 10- C 11 + ( 48.71%) 0.6979* C 10 s( 35.29%)p 1.83( 64.71%) + 0.0000 0.5939 0.0105 -0.5003 -0.0316 + -0.6289 -0.0034 -0.0182 0.0000 + ( 51.29%) 0.7162* C 11 s( 35.83%)p 1.79( 64.17%) + 0.0000 0.5985 0.0104 0.4410 -0.0146 + 0.6683 0.0131 0.0139 0.0008 + 52. (1.98228) BD ( 1) C 10- H 20 + ( 62.79%) 0.7924* C 10 s( 29.38%)p 2.40( 70.62%) + 0.0000 0.5419 -0.0124 -0.3294 0.0116 + 0.7725 -0.0201 0.0221 -0.0003 + ( 37.21%) 0.6100* H 20 s(100.00%) + 1.0000 0.0021 + ---------------- non-Lewis ---------------------------------------------------- + 53. (0.01364) BD*( 1) C 1- C 2 + ( 52.21%) 0.7226* C 1 s( 39.86%)p 1.51( 60.14%) + 0.0000 0.6309 0.0252 0.4973 0.0281 + -0.5870 -0.0358 0.0863 0.0030 + ( 47.79%) -0.6913* C 2 s( 40.14%)p 1.49( 59.86%) + 0.0000 0.6333 0.0202 -0.5009 -0.0172 + 0.5885 0.0146 -0.0282 -0.0026 + 54. (0.08180) BD*( 2) C 1- C 2 + ( 48.79%) 0.6985* C 1 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0184 -0.0017 -0.0242 -0.0014 + 0.1056 -0.0002 0.9937 -0.0209 + ( 51.21%) -0.7156* C 2 s( 0.03%)p99.99( 99.97%) + 0.0000 -0.0187 0.0007 0.0039 0.0008 + 0.0712 -0.0024 0.9972 -0.0107 + 55. (0.00754) BD*( 1) C 1- H 12 + ( 38.77%) 0.6227* C 1 s( 30.10%)p 2.32( 69.90%) + 0.0000 -0.5485 0.0097 -0.2540 0.0190 + -0.7934 0.0004 0.0680 0.0004 + ( 61.23%) -0.7825* H 12 s(100.00%) + -1.0000 -0.0015 + 56. (0.00653) BD*( 1) C 1- H 13 + ( 38.55%) 0.6209* C 1 s( 30.06%)p 2.33( 69.94%) + 0.0000 -0.5482 0.0096 0.8284 -0.0037 + 0.1136 -0.0171 -0.0020 0.0014 + ( 61.45%) -0.7839* H 13 s(100.00%) + -1.0000 -0.0013 + 57. (0.02159) BD*( 1) C 2- C 3 + ( 49.76%) 0.7054* C 2 s( 29.03%)p 2.44( 70.97%) + 0.0000 0.5386 -0.0164 -0.2598 -0.0194 + -0.7979 0.0222 0.0682 0.0000 + ( 50.24%) -0.7088* C 3 s( 26.25%)p 2.81( 73.75%) + 0.0000 0.5123 0.0045 0.1780 -0.0093 + 0.8360 0.0149 -0.0816 -0.0011 + 58. (0.03209) BD*( 1) C 2- C 11 + ( 50.83%) 0.7130* C 2 s( 30.73%)p 2.25( 69.27%) + 0.0000 -0.5543 0.0054 -0.8254 -0.0008 + -0.1059 -0.0157 0.0004 0.0011 + ( 49.17%) -0.7012* C 11 s( 31.85%)p 2.14( 68.15%) + 0.0000 -0.5643 0.0053 0.8244 -0.0110 + -0.0387 -0.0154 -0.0021 -0.0004 + 59. (0.00713) BD*( 1) C 3- C 4 + ( 50.23%) 0.7087* C 3 s( 25.29%)p 2.95( 74.71%) + 0.0000 0.5029 0.0024 0.7130 -0.0080 + -0.4719 -0.0196 -0.1245 -0.0025 + ( 49.77%) -0.7055* C 4 s( 25.24%)p 2.96( 74.76%) + 0.0000 0.5024 0.0012 -0.7589 -0.0113 + 0.3959 -0.0178 0.1205 0.0025 + 60. (0.00906) BD*( 1) C 3- H 14 + ( 36.49%) 0.6041* C 3 s( 23.74%)p 3.21( 76.26%) + 0.0000 -0.4872 0.0044 0.3062 0.0069 + 0.1550 0.0036 -0.8029 0.0101 + ( 63.51%) -0.7969* H 14 s(100.00%) + -1.0000 -0.0009 + 61. (0.00746) BD*( 1) C 3- H 15 + ( 36.57%) 0.6047* C 3 s( 24.71%)p 3.05( 75.29%) + 0.0000 -0.4971 0.0002 0.6049 -0.0028 + 0.2321 0.0020 0.5770 -0.0113 + ( 63.43%) -0.7965* H 15 s(100.00%) + -1.0000 -0.0007 + 62. (0.01964) BD*( 1) C 4- C 5 + ( 50.86%) 0.7132* C 4 s( 26.28%)p 2.81( 73.72%) + 0.0000 -0.5126 -0.0094 -0.6411 -0.0223 + -0.5698 -0.0029 -0.0312 -0.0005 + ( 49.14%) -0.7010* C 5 s( 30.71%)p 2.26( 69.29%) + 0.0000 -0.5541 0.0079 0.5364 -0.0300 + 0.6354 0.0035 0.0247 0.0011 + 63. (0.01075) BD*( 1) C 4- H 16 + ( 36.52%) 0.6043* C 4 s( 23.91%)p 3.18( 76.09%) + 0.0000 -0.4890 0.0049 0.0044 0.0011 + 0.3921 0.0060 0.7791 -0.0120 + ( 63.48%) -0.7968* H 16 s(100.00%) + -1.0000 -0.0016 + 64. (0.00926) BD*( 1) C 4- H 17 + ( 36.59%) 0.6049* C 4 s( 24.57%)p 3.07( 75.43%) + 0.0000 -0.4957 0.0025 -0.1107 0.0042 + 0.6038 -0.0003 -0.6142 0.0126 + ( 63.41%) -0.7963* H 17 s(100.00%) + -1.0000 -0.0012 + 65. (0.02225) BD*( 1) C 5- C 6 + ( 49.24%) 0.7017* C 5 s( 36.33%)p 1.75( 63.67%) + 0.0000 -0.6026 -0.0112 -0.7857 -0.0030 + 0.1374 0.0217 0.0053 0.0004 + ( 50.76%) -0.7125* C 6 s( 35.77%)p 1.80( 64.23%) + 0.0000 -0.5980 -0.0094 0.7974 0.0241 + -0.0727 0.0233 -0.0003 0.0004 + 66. (0.02575) BD*( 1) C 5- C 11 + ( 50.20%) 0.7085* C 5 s( 32.94%)p 2.04( 67.06%) + 0.0000 0.5740 -0.0019 -0.3071 -0.0020 + 0.7587 0.0100 0.0245 0.0004 + ( 49.80%) -0.7057* C 11 s( 32.32%)p 2.09( 67.68%) + 0.0000 0.5685 -0.0025 0.3543 0.0054 + -0.7423 -0.0040 -0.0148 -0.0005 + 67. (0.36959) BD*( 2) C 5- C 11 + ( 51.31%) 0.7163* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0028 -0.0018 -0.0016 0.0006 + -0.0350 0.0000 0.9994 0.0007 + ( 48.69%) -0.6978* C 11 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0012 -0.0017 0.0009 -0.0001 + -0.0204 0.0011 0.9998 0.0025 + 68. (0.02157) BD*( 1) C 6- C 7 + ( 50.80%) 0.7127* C 6 s( 34.78%)p 1.88( 65.22%) + 0.0000 -0.5896 -0.0126 -0.4990 -0.0386 + -0.6336 0.0047 -0.0174 0.0002 + ( 49.20%) -0.7014* C 7 s( 38.86%)p 1.57( 61.14%) + 0.0000 -0.6234 -0.0040 0.4106 0.0000 + 0.6645 0.0300 0.0174 0.0007 + 69. (0.38789) BD*( 2) C 6- C 7 + ( 52.14%) 0.7221* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0004 0.0002 -0.0017 -0.0002 + -0.0265 0.0000 0.9996 -0.0042 + ( 47.86%) -0.6918* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0003 0.0000 -0.0025 0.0000 + -0.0249 -0.0001 0.9997 0.0042 + 70. (0.01240) BD*( 1) C 6- H 18 + ( 36.67%) 0.6055* C 6 s( 29.50%)p 2.39( 70.50%) + 0.0000 -0.5429 0.0146 -0.3365 0.0107 + 0.7686 -0.0224 0.0200 -0.0006 + ( 63.33%) -0.7958* H 18 s(100.00%) + -1.0000 -0.0027 + 71. (0.02429) BD*( 1) C 7-Br 8 + ( 49.82%) 0.7059* C 7 s( 22.30%)p 3.48( 77.70%) + 0.0000 0.4722 -0.0089 0.8747 -0.0468 + -0.0978 0.0054 -0.0001 0.0000 + ( 50.18%) -0.7084*Br 8 s( 12.91%)p 6.70( 86.47%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3557 0.0510 + 0.0000 0.0000 -0.9224 -0.0545 0.0000 + 0.0000 0.1042 0.0062 0.0000 0.0000 + -0.0003 0.0000 0.0000 -0.0153 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0668 + 0.0000 -0.0390 + 72. (0.02198) BD*( 1) C 7- C 9 + ( 49.00%) 0.7000* C 7 s( 38.81%)p 1.58( 61.19%) + 0.0000 0.6230 0.0048 -0.2534 0.0062 + 0.7392 0.0297 0.0180 0.0007 + ( 51.00%) -0.7141* C 9 s( 34.73%)p 1.88( 65.27%) + 0.0000 0.5892 0.0137 0.3403 0.0371 + -0.7315 -0.0069 -0.0190 -0.0001 + 73. (0.01507) BD*( 1) C 9- C 10 + ( 49.84%) 0.7060* C 9 s( 35.73%)p 1.80( 64.27%) + 0.0000 0.5977 0.0060 -0.7931 -0.0162 + 0.1114 0.0319 0.0004 0.0009 + ( 50.16%) -0.7082* C 10 s( 35.36%)p 1.83( 64.64%) + 0.0000 0.5946 0.0070 0.7996 0.0222 + -0.0756 0.0268 -0.0038 0.0006 + 74. (0.31762) BD*( 2) C 9- C 10 + ( 49.15%) 0.7011* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0002 -0.0002 0.0031 0.0001 + 0.0272 -0.0005 -0.9996 0.0119 + ( 50.85%) -0.7131* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 -0.0011 -0.0003 -0.0012 0.0005 + 0.0289 -0.0003 -0.9995 0.0096 + 75. (0.01099) BD*( 1) C 9- H 19 + ( 36.64%) 0.6053* C 9 s( 29.58%)p 2.38( 70.42%) + 0.0000 -0.5437 0.0141 -0.5035 0.0169 + -0.6706 0.0164 -0.0197 0.0005 + ( 63.36%) -0.7960* H 19 s(100.00%) + -1.0000 -0.0025 + 76. (0.02277) BD*( 1) C 10- C 11 + ( 51.29%) 0.7162* C 10 s( 35.29%)p 1.83( 64.71%) + 0.0000 0.5939 0.0105 -0.5003 -0.0316 + -0.6289 -0.0034 -0.0182 0.0000 + ( 48.71%) -0.6979* C 11 s( 35.83%)p 1.79( 64.17%) + 0.0000 0.5985 0.0104 0.4410 -0.0146 + 0.6683 0.0131 0.0139 0.0008 + 77. (0.01189) BD*( 1) C 10- H 20 + ( 37.21%) 0.6100* C 10 s( 29.38%)p 2.40( 70.62%) + 0.0000 -0.5419 0.0124 0.3294 -0.0116 + -0.7725 0.0201 -0.0221 0.0003 + ( 62.79%) -0.7924* H 20 s(100.00%) + -1.0000 -0.0021 + 78. (0.00359) RY ( 1) C 1 s( 0.76%)p99.99( 99.24%) + 0.0000 -0.0007 0.0873 0.0112 0.8279 + 0.0180 0.5526 -0.0010 -0.0353 + 79. (0.00198) RY ( 2) C 1 s( 24.44%)p 3.09( 75.56%) + 0.0000 -0.0169 0.4941 -0.0357 0.4446 + 0.0394 -0.7384 -0.0020 0.0988 + 80. (0.00020) RY ( 3) C 1 s( 0.15%)p99.99( 99.85%) + 0.0000 -0.0004 0.0394 -0.0008 0.0175 + -0.0009 -0.0960 -0.0208 -0.9942 + 81. (0.00008) RY ( 4) C 1 s( 74.58%)p 0.34( 25.42%) + 82. (0.00551) RY ( 1) C 2 s( 0.47%)p99.99( 99.53%) + 0.0000 -0.0361 0.0580 0.0071 -0.4451 + 0.0078 0.8926 0.0010 -0.0154 + 83. (0.00271) RY ( 2) C 2 s( 0.38%)p99.99( 99.62%) + 0.0000 0.0055 0.0614 -0.0121 0.8938 + -0.0030 0.4427 0.0010 0.0341 + 84. (0.00114) RY ( 3) C 2 s( 31.15%)p 2.21( 68.85%) + 0.0000 -0.0006 0.5581 0.0059 0.0147 + -0.0161 -0.0431 -0.0082 -0.8283 + 85. (0.00071) RY ( 4) C 2 s( 68.07%)p 0.47( 31.93%) + 0.0000 0.0014 0.8250 0.0090 -0.0451 + -0.0191 -0.0663 0.0067 0.5589 + 86. (0.00205) RY ( 1) C 3 s( 0.31%)p99.99( 99.69%) + 0.0000 -0.0097 0.0546 -0.0077 -0.9111 + -0.0065 0.1187 -0.0102 -0.3905 + 87. (0.00104) RY ( 2) C 3 s( 18.53%)p 4.40( 81.47%) + 0.0000 -0.0004 0.4304 0.0044 -0.2550 + -0.0106 0.3894 0.0115 0.7732 + 88. (0.00079) RY ( 3) C 3 s( 8.90%)p10.24( 91.10%) + 0.0000 0.0063 0.2982 0.0054 0.3141 + -0.0180 0.7781 -0.0032 -0.4545 + 89. (0.00027) RY ( 4) C 3 s( 72.28%)p 0.38( 27.72%) + 0.0000 -0.0028 0.8502 -0.0084 0.0775 + 0.0082 -0.4777 0.0007 -0.2070 + 90. (0.00192) RY ( 1) C 4 s( 0.22%)p99.99( 99.78%) + 0.0000 -0.0100 0.0463 -0.0009 0.5907 + -0.0106 -0.7639 0.0077 0.2552 + 91. (0.00107) RY ( 2) C 4 s( 12.91%)p 6.75( 87.09%) + 0.0000 0.0005 0.3593 -0.0191 0.5409 + -0.0057 0.1945 -0.0125 -0.7348 + 92. (0.00095) RY ( 3) C 4 s( 2.50%)p38.97( 97.50%) + 0.0000 0.0036 0.1581 -0.0194 0.5004 + -0.0077 0.5987 0.0092 0.6046 + 93. (0.00023) RY ( 4) C 4 s( 84.36%)p 0.19( 15.64%) + 0.0000 -0.0023 0.9185 0.0056 -0.3277 + -0.0060 -0.1407 0.0000 0.1705 + 94. (0.00450) RY ( 1) C 5 s( 2.24%)p43.62( 97.76%) + 0.0000 -0.0073 0.1495 0.0196 0.7545 + 0.0073 0.6384 0.0001 0.0155 + 95. (0.00325) RY ( 2) C 5 s( 2.41%)p40.50( 97.59%) + 0.0000 0.0180 0.1542 0.0027 -0.6554 + -0.0236 0.7384 -0.0002 0.0237 + 96. (0.00102) RY ( 3) C 5 s( 11.22%)p 7.92( 88.78%) + 0.0000 -0.0008 0.3349 -0.0066 -0.0005 + -0.0004 -0.1004 -0.0001 0.9369 + 97. (0.00067) RY ( 4) C 5 s( 84.15%)p 0.19( 15.85%) + 0.0000 -0.0030 0.9173 -0.0161 -0.0124 + 0.0006 -0.1912 0.0019 -0.3486 + 98. (0.00562) RY ( 1) C 6 s( 1.74%)p56.55( 98.26%) + 0.0000 0.0044 0.1317 0.0050 -0.6379 + 0.0338 0.7578 0.0008 0.0195 + 99. (0.00368) RY ( 2) C 6 s( 0.62%)p99.99( 99.38%) + 0.0000 -0.0015 0.0789 0.0424 -0.7550 + 0.0076 -0.6493 0.0000 -0.0194 + 100. (0.00056) RY ( 3) C 6 s( 97.58%)p 0.02( 2.42%) + 0.0000 -0.0056 0.9878 0.0021 0.1449 + -0.0252 -0.0482 -0.0009 -0.0153 + 101. (0.00031) RY ( 4) C 6 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0002 0.0141 0.0003 0.0000 + -0.0004 -0.0282 0.0042 0.9995 + 102. (0.00642) RY ( 1) C 7 s( 0.01%)p99.99( 99.99%) + 0.0000 -0.0013 0.0114 -0.0069 0.0586 + -0.0419 0.9970 -0.0011 0.0251 + 103. (0.00508) RY ( 2) C 7 s( 0.92%)p99.99( 99.08%) + 0.0000 -0.0184 0.0941 -0.0419 -0.9928 + 0.0066 0.0573 0.0001 -0.0003 + 104. (0.00078) RY ( 3) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0065 0.0002 -0.0012 + 0.0001 -0.0251 -0.0042 0.9997 + 105. (0.00035) RY ( 4) C 7 s( 99.09%)p 0.01( 0.91%) + 0.0000 0.0005 0.9954 0.0147 0.0927 + -0.0019 -0.0167 0.0000 -0.0068 + 106. (0.00208) RY ( 1)Br 8 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) + 0.0000 0.0000 0.0000 0.0000 0.0004 + 0.0000 0.0000 0.0002 0.0003 0.0000 + 0.0000 -0.0003 0.0099 0.0000 0.0000 + 0.0089 -0.4115 0.0000 -0.0226 0.0000 + 0.9052 0.0000 -0.1027 0.0000 -0.0039 + 0.0000 -0.0003 + 107. (0.00096) RY ( 2)Br 8 s( 0.00%)p 1.00( 81.62%)d 0.23( 18.38%) + 0.0000 0.0000 0.0000 0.0003 0.0030 + 0.0000 0.0000 -0.0018 -0.1002 0.0000 + 0.0000 -0.0082 -0.8975 0.0000 0.0000 + -0.0002 -0.0230 0.0000 0.4201 0.0000 + 0.0101 0.0000 -0.0014 0.0000 0.0844 + 0.0000 0.0068 + 108. (0.00059) RY ( 3)Br 8 s( 22.74%)p 1.70( 38.75%)d 1.69( 38.51%) + 0.0000 0.0000 0.0000 0.0063 0.4768 + 0.0000 0.0000 0.0128 -0.6177 0.0000 + 0.0000 -0.0015 0.0766 0.0000 0.0000 + 0.0000 -0.0003 0.0000 0.1194 0.0000 + 0.0000 0.0000 0.0029 0.0000 -0.5514 + 0.0000 0.2584 + 109. (0.00025) RY ( 4)Br 8 s( 3.40%)p11.12( 37.78%)d17.31( 58.82%) + 0.0000 0.0000 0.0000 -0.0247 0.1827 + 0.0000 0.0000 0.1003 -0.6043 0.0000 + 0.0000 -0.0119 0.0493 0.0000 0.0000 + 0.0001 0.0029 0.0000 -0.1523 0.0000 + -0.0005 0.0000 0.0005 0.0000 0.5963 + 0.0000 -0.4577 + 110. (0.00010) RY ( 5)Br 8 s( 0.03%)p99.99( 18.36%)d99.99( 81.62%) + 0.0000 0.0000 0.0000 -0.0007 0.0171 + 0.0000 0.0000 0.0051 0.0366 0.0000 + 0.0000 0.0195 0.4262 0.0000 0.0000 + 0.0006 0.0130 0.0000 0.8740 0.0000 + 0.0218 0.0000 -0.0205 0.0000 0.2265 + 0.0000 0.0093 + 111. (0.00005) RY ( 6)Br 8 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) + 112. (0.00003) RY ( 7)Br 8 s( 9.45%)p 0.05( 0.47%)d 9.54( 90.08%) + 113. (0.00002) RY ( 8)Br 8 s( 0.00%)p 1.00( 82.44%)d 0.21( 17.56%) + 114. (0.00001) RY ( 9)Br 8 s( 64.19%)p 0.37( 23.86%)d 0.19( 11.95%) + 115. (0.00534) RY ( 1) C 9 s( 0.60%)p99.99( 99.40%) + 0.0000 0.0057 0.0770 -0.0074 -0.7980 + -0.0321 -0.5965 -0.0009 -0.0178 + 116. (0.00336) RY ( 2) C 9 s( 0.21%)p99.99( 99.79%) + 0.0000 0.0028 0.0455 -0.0386 0.6001 + 0.0231 -0.7971 0.0007 -0.0205 + 117. (0.00044) RY ( 3) C 9 s( 99.16%)p 0.01( 0.84%) + 0.0000 -0.0046 0.9958 0.0096 0.0336 + 0.0203 0.0821 0.0004 0.0059 + 118. (0.00031) RY ( 4) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0036 0.0000 0.0021 + 0.0004 0.0275 -0.0119 -0.9995 + 119. (0.00456) RY ( 1) C 10 s( 0.20%)p99.99( 99.80%) + 0.0000 0.0022 0.0450 0.0122 0.4683 + -0.0256 -0.8816 -0.0005 -0.0260 + 120. (0.00338) RY ( 2) C 10 s( 1.68%)p58.52( 98.32%) + 0.0000 0.0016 0.1296 0.0393 -0.8776 + 0.0190 -0.4592 0.0001 -0.0134 + 121. (0.00033) RY ( 3) C 10 s( 97.97%)p 0.02( 2.03%) + 0.0000 -0.0040 0.9898 -0.0101 0.0938 + 0.0155 0.0987 0.0006 0.0375 + 122. (0.00018) RY ( 4) C 10 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0000 0.0342 -0.0007 0.0031 + 0.0010 0.0328 -0.0096 -0.9988 + 123. (0.00497) RY ( 1) C 11 s( 0.06%)p99.99( 99.94%) + 0.0000 0.0141 0.0202 -0.0071 0.0999 + 0.0134 -0.9937 0.0013 0.0409 + 124. (0.00437) RY ( 2) C 11 s( 2.42%)p40.34( 97.58%) + 0.0000 -0.0023 0.1555 0.0130 0.9823 + 0.0105 0.1023 0.0004 0.0078 + 125. (0.00078) RY ( 3) C 11 s( 97.21%)p 0.03( 2.79%) + 0.0000 -0.0019 0.9860 -0.0100 -0.1569 + -0.0108 0.0064 0.0013 0.0544 + 126. (0.00026) RY ( 4) C 11 s( 0.31%)p99.99( 99.69%) + 0.0000 0.0009 0.0559 -0.0009 0.0032 + 0.0009 -0.0396 0.0027 -0.9976 + 127. (0.00068) RY ( 1) H 12 s(100.00%) + -0.0015 1.0000 + 128. (0.00060) RY ( 1) H 13 s(100.00%) + -0.0013 1.0000 + 129. (0.00105) RY ( 1) H 14 s(100.00%) + -0.0009 1.0000 + 130. (0.00092) RY ( 1) H 15 s(100.00%) + -0.0007 1.0000 + 131. (0.00118) RY ( 1) H 16 s(100.00%) + -0.0016 1.0000 + 132. (0.00101) RY ( 1) H 17 s(100.00%) + -0.0012 1.0000 + 133. (0.00120) RY ( 1) H 18 s(100.00%) + -0.0027 1.0000 + 134. (0.00118) RY ( 1) H 19 s(100.00%) + -0.0025 1.0000 + 135. (0.00084) RY ( 1) H 20 s(100.00%) + -0.0021 1.0000 + + + 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 + =============================================================================== + 26. LP ( 2)Br 8 -- -- 91.4 262.6 -- -- -- -- + 27. LP ( 3)Br 8 -- -- 178.1 124.5 -- -- -- -- + 28. BD ( 1) C 1- C 2 85.7 310.2 83.9 310.1 1.8 92.5 129.9 1.8 + 29. BD ( 2) C 1- C 2 85.7 310.2 173.5 284.3 88.4 176.3 263.5 88.3 + 30. BD ( 1) C 1- H 12 94.7 71.8 94.6 70.8 1.0 -- -- -- + 32. BD ( 1) C 2- C 3 85.0 255.8 85.1 251.5 4.3 95.5 77.5 1.7 + 33. BD ( 1) C 2- C 11 90.0 3.0 90.1 7.7 4.7 89.9 178.5 4.5 + 34. BD ( 1) C 3- C 4 98.1 329.2 98.4 326.4 2.8 81.8 152.3 3.1 + 37. BD ( 1) C 4- C 5 88.1 44.9 87.8 42.2 2.7 91.9 229.7 4.8 + 40. BD ( 1) C 5- C 6 90.2 352.7 90.4 350.7 2.1 -- -- -- + 41. BD ( 1) C 5- C 11 88.6 113.6 88.3 111.8 1.8 91.0 295.2 1.6 + 42. BD ( 2) C 5- C 11 88.6 113.6 178.1 91.2 89.6 178.9 94.3 89.7 + 43. BD ( 1) C 6- C 7 88.8 54.2 88.8 52.0 2.2 91.3 236.9 2.7 + 44. BD ( 2) C 6- C 7 88.8 54.2 178.7 80.8 90.0 178.6 78.0 90.1 + 47. BD ( 1) C 7- C 9 88.7 112.9 88.7 110.4 2.6 91.3 295.0 2.1 + 49. BD ( 2) C 9- C 10 89.9 173.2 1.4 266.0 89.9 1.5 268.8 90.0 + 51. BD ( 1) C 10- C 11 91.1 233.7 91.3 232.4 1.3 89.0 56.3 2.7 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 20. CR (13)Br 8 108. RY ( 3)Br 8 0.92 3.90 0.053 + 25. LP ( 1)Br 8 103. RY ( 2) C 7 0.79 2.12 0.037 + 26. LP ( 2)Br 8 68. BD*( 1) C 6- C 7 3.06 1.02 0.050 + 26. LP ( 2)Br 8 72. BD*( 1) C 7- C 9 3.08 1.01 0.050 + 26. LP ( 2)Br 8 102. RY ( 1) C 7 1.14 1.46 0.036 + 27. LP ( 3)Br 8 69. BD*( 2) C 6- C 7 15.63 0.41 0.071 + 28. BD ( 1) C 1- C 2 55. BD*( 1) C 1- H 12 1.34 1.29 0.037 + 28. BD ( 1) C 1- C 2 56. BD*( 1) C 1- H 13 1.41 1.29 0.038 + 28. BD ( 1) C 1- C 2 57. BD*( 1) C 2- C 3 2.98 1.21 0.054 + 28. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 11 4.06 1.30 0.065 + 28. BD ( 1) C 1- C 2 86. RY ( 1) C 3 0.82 1.78 0.034 + 28. BD ( 1) C 1- C 2 123. RY ( 1) C 11 1.88 2.16 0.057 + 29. BD ( 2) C 1- C 2 60. BD*( 1) C 3- H 14 2.38 0.88 0.041 + 29. BD ( 2) C 1- C 2 61. BD*( 1) C 3- H 15 1.22 0.89 0.029 + 29. BD ( 2) C 1- C 2 67. BD*( 2) C 5- C 11 14.65 0.43 0.071 + 30. BD ( 1) C 1- H 12 53. BD*( 1) C 1- C 2 1.30 1.35 0.038 + 30. BD ( 1) C 1- H 12 57. BD*( 1) C 2- C 3 5.88 1.05 0.070 + 30. BD ( 1) C 1- H 12 58. BD*( 1) C 2- C 11 0.76 1.14 0.026 + 30. BD ( 1) C 1- H 12 82. RY ( 1) C 2 0.71 2.01 0.034 + 30. BD ( 1) C 1- H 12 83. RY ( 2) C 2 1.85 1.91 0.053 + 31. BD ( 1) C 1- H 13 53. BD*( 1) C 1- C 2 1.29 1.35 0.037 + 31. BD ( 1) C 1- H 13 57. BD*( 1) C 2- C 3 0.86 1.05 0.027 + 31. BD ( 1) C 1- H 13 58. BD*( 1) C 2- C 11 5.48 1.14 0.071 + 31. BD ( 1) C 1- H 13 82. RY ( 1) C 2 2.11 2.01 0.058 + 31. BD ( 1) C 1- H 13 83. RY ( 2) C 2 0.69 1.91 0.032 + 32. BD ( 1) C 2- C 3 53. BD*( 1) C 1- C 2 2.84 1.40 0.056 + 32. BD ( 1) C 2- C 3 55. BD*( 1) C 1- H 12 2.22 1.18 0.046 + 32. BD ( 1) C 2- C 3 58. BD*( 1) C 2- C 11 0.82 1.19 0.028 + 32. BD ( 1) C 2- C 3 59. BD*( 1) C 3- C 4 0.60 1.04 0.022 + 32. BD ( 1) C 2- C 3 60. BD*( 1) C 3- H 14 0.65 1.15 0.024 + 32. BD ( 1) C 2- C 3 61. BD*( 1) C 3- H 15 0.70 1.16 0.025 + 32. BD ( 1) C 2- C 3 62. BD*( 1) C 4- C 5 1.15 1.11 0.032 + 32. BD ( 1) C 2- C 3 64. BD*( 1) C 4- H 17 0.70 1.15 0.025 + 32. BD ( 1) C 2- C 3 66. BD*( 1) C 5- C 11 0.55 1.28 0.024 + 32. BD ( 1) C 2- C 3 76. BD*( 1) C 10- C 11 3.03 1.30 0.056 + 32. BD ( 1) C 2- C 3 78. RY ( 1) C 1 2.10 1.85 0.056 + 32. BD ( 1) C 2- C 3 123. RY ( 1) C 11 1.36 2.05 0.047 + 33. BD ( 1) C 2- C 11 53. BD*( 1) C 1- C 2 3.64 1.43 0.064 + 33. BD ( 1) C 2- C 11 56. BD*( 1) C 1- H 13 1.89 1.21 0.043 + 33. BD ( 1) C 2- C 11 57. BD*( 1) C 2- C 3 0.65 1.13 0.024 + 33. BD ( 1) C 2- C 11 59. BD*( 1) C 3- C 4 0.81 1.07 0.026 + 33. BD ( 1) C 2- C 11 61. BD*( 1) C 3- H 15 0.55 1.19 0.023 + 33. BD ( 1) C 2- C 11 62. BD*( 1) C 4- C 5 0.62 1.14 0.024 + 33. BD ( 1) C 2- C 11 65. BD*( 1) C 5- C 6 2.29 1.33 0.049 + 33. BD ( 1) C 2- C 11 66. BD*( 1) C 5- C 11 2.63 1.31 0.052 + 33. BD ( 1) C 2- C 11 73. BD*( 1) C 9- C 10 1.14 1.32 0.035 + 33. BD ( 1) C 2- C 11 76. BD*( 1) C 10- C 11 3.53 1.33 0.061 + 33. BD ( 1) C 2- C 11 78. RY ( 1) C 1 1.60 1.87 0.049 + 33. BD ( 1) C 2- C 11 79. RY ( 2) C 1 0.59 1.43 0.026 + 33. BD ( 1) C 2- C 11 86. RY ( 1) C 3 0.68 1.70 0.030 + 33. BD ( 1) C 2- C 11 94. RY ( 1) C 5 1.86 2.18 0.057 + 33. BD ( 1) C 2- C 11 119. RY ( 1) C 10 1.99 2.05 0.057 + 34. BD ( 1) C 3- C 4 53. BD*( 1) C 1- C 2 1.98 1.39 0.047 + 34. BD ( 1) C 3- C 4 57. BD*( 1) C 2- C 3 0.61 1.08 0.023 + 34. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 11 0.80 1.18 0.027 + 34. BD ( 1) C 3- C 4 60. BD*( 1) C 3- H 14 0.53 1.13 0.022 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 3- H 15 0.57 1.14 0.023 + 34. BD ( 1) C 3- C 4 62. BD*( 1) C 4- C 5 0.83 1.10 0.027 + 34. BD ( 1) C 3- C 4 63. BD*( 1) C 4- H 16 0.58 1.13 0.023 + 34. BD ( 1) C 3- C 4 64. BD*( 1) C 4- H 17 0.58 1.14 0.023 + 34. BD ( 1) C 3- C 4 65. BD*( 1) C 5- C 6 2.94 1.29 0.055 + 34. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 11 0.71 1.27 0.027 + 34. BD ( 1) C 3- C 4 95. RY ( 2) C 5 0.60 1.87 0.030 + 35. BD ( 1) C 3- H 14 54. BD*( 2) C 1- C 2 5.57 0.67 0.055 + 35. BD ( 1) C 3- H 14 57. BD*( 1) C 2- C 3 0.52 1.04 0.021 + 35. BD ( 1) C 3- H 14 63. BD*( 1) C 4- H 16 1.03 1.09 0.030 + 35. BD ( 1) C 3- H 14 64. BD*( 1) C 4- H 17 0.52 1.09 0.021 + 36. BD ( 1) C 3- H 15 54. BD*( 2) C 1- C 2 2.86 0.68 0.039 + 36. BD ( 1) C 3- H 15 58. BD*( 1) C 2- C 11 1.06 1.14 0.031 + 36. BD ( 1) C 3- H 15 62. BD*( 1) C 4- C 5 0.71 1.06 0.025 + 36. BD ( 1) C 3- H 15 63. BD*( 1) C 4- H 16 0.51 1.09 0.021 + 37. BD ( 1) C 4- C 5 57. BD*( 1) C 2- C 3 1.15 1.11 0.032 + 37. BD ( 1) C 4- C 5 58. BD*( 1) C 2- C 11 0.74 1.20 0.027 + 37. BD ( 1) C 4- C 5 59. BD*( 1) C 3- C 4 0.68 1.06 0.024 + 37. BD ( 1) C 4- C 5 61. BD*( 1) C 3- H 15 0.70 1.17 0.025 + 37. BD ( 1) C 4- C 5 63. BD*( 1) C 4- H 16 0.67 1.16 0.025 + 37. BD ( 1) C 4- C 5 64. BD*( 1) C 4- H 17 0.74 1.16 0.026 + 37. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 6 2.74 1.32 0.054 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 11 2.06 1.30 0.046 + 37. BD ( 1) C 4- C 5 68. BD*( 1) C 6- C 7 1.50 1.28 0.039 + 37. BD ( 1) C 4- C 5 76. BD*( 1) C 10- C 11 2.61 1.31 0.052 + 37. BD ( 1) C 4- C 5 98. RY ( 1) C 6 1.91 1.97 0.055 + 37. BD ( 1) C 4- C 5 124. RY ( 2) C 11 1.52 2.14 0.051 + 38. BD ( 1) C 4- H 16 60. BD*( 1) C 3- H 14 0.90 1.09 0.028 + 38. BD ( 1) C 4- H 16 62. BD*( 1) C 4- C 5 0.55 1.06 0.021 + 38. BD ( 1) C 4- H 16 67. BD*( 2) C 5- C 11 5.19 0.64 0.051 + 38. BD ( 1) C 4- H 16 96. RY ( 3) C 5 0.59 1.53 0.027 + 39. BD ( 1) C 4- H 17 57. BD*( 1) C 2- C 3 0.77 1.05 0.025 + 39. BD ( 1) C 4- H 17 60. BD*( 1) C 3- H 14 0.51 1.10 0.021 + 39. BD ( 1) C 4- H 17 66. BD*( 1) C 5- C 11 0.89 1.23 0.029 + 39. BD ( 1) C 4- H 17 67. BD*( 2) C 5- C 11 3.46 0.64 0.042 + 39. BD ( 1) C 4- H 17 96. RY ( 3) C 5 0.56 1.54 0.026 + 40. BD ( 1) C 5- C 6 58. BD*( 1) C 2- C 11 1.38 1.28 0.037 + 40. BD ( 1) C 5- C 6 62. BD*( 1) C 4- C 5 2.52 1.20 0.049 + 40. BD ( 1) C 5- C 6 66. BD*( 1) C 5- C 11 4.06 1.37 0.067 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 3.26 1.35 0.059 + 40. BD ( 1) C 5- C 6 70. BD*( 1) C 6- H 18 1.96 1.27 0.045 + 40. BD ( 1) C 5- C 6 71. BD*( 1) C 7-Br 8 3.64 0.88 0.051 + 40. BD ( 1) C 5- C 6 90. RY ( 1) C 4 0.88 1.72 0.035 + 40. BD ( 1) C 5- C 6 102. RY ( 1) C 7 2.01 1.80 0.054 + 40. BD ( 1) C 5- C 6 103. RY ( 2) C 7 0.81 2.07 0.037 + 40. BD ( 1) C 5- C 6 123. RY ( 1) C 11 0.91 2.13 0.039 + 40. BD ( 1) C 5- C 6 124. RY ( 2) C 11 1.21 2.21 0.046 + 41. BD ( 1) C 5- C 11 53. BD*( 1) C 1- C 2 1.60 1.47 0.043 + 41. BD ( 1) C 5- C 11 58. BD*( 1) C 2- C 11 2.63 1.26 0.051 + 41. BD ( 1) C 5- C 11 59. BD*( 1) C 3- C 4 0.70 1.11 0.025 + 41. BD ( 1) C 5- C 11 62. BD*( 1) C 4- C 5 1.92 1.18 0.042 + 41. BD ( 1) C 5- C 11 65. BD*( 1) C 5- C 6 3.98 1.37 0.066 + 41. BD ( 1) C 5- C 11 70. BD*( 1) C 6- H 18 2.03 1.25 0.045 + 41. BD ( 1) C 5- C 11 76. BD*( 1) C 10- C 11 4.21 1.37 0.068 + 41. BD ( 1) C 5- C 11 77. BD*( 1) C 10- H 20 1.96 1.25 0.044 + 41. BD ( 1) C 5- C 11 82. RY ( 1) C 2 1.27 2.12 0.046 + 41. BD ( 1) C 5- C 11 83. RY ( 2) C 2 0.85 2.02 0.037 + 41. BD ( 1) C 5- C 11 90. RY ( 1) C 4 0.73 1.71 0.031 + 41. BD ( 1) C 5- C 11 99. RY ( 2) C 6 2.05 1.70 0.053 + 41. BD ( 1) C 5- C 11 119. RY ( 1) C 10 0.93 2.09 0.039 + 41. BD ( 1) C 5- C 11 120. RY ( 2) C 10 1.30 1.69 0.042 + 42. BD ( 2) C 5- C 11 54. BD*( 2) C 1- C 2 21.49 0.42 0.085 + 42. BD ( 2) C 5- C 11 63. BD*( 1) C 4- H 16 3.51 0.83 0.048 + 42. BD ( 2) C 5- C 11 64. BD*( 1) C 4- H 17 2.85 0.84 0.044 + 42. BD ( 2) C 5- C 11 69. BD*( 2) C 6- C 7 38.59 0.35 0.104 + 42. BD ( 2) C 5- C 11 74. BD*( 2) C 9- C 10 36.66 0.37 0.105 + 42. BD ( 2) C 5- C 11 101. RY ( 4) C 6 1.00 1.24 0.031 + 42. BD ( 2) C 5- C 11 122. RY ( 4) C 10 1.12 1.24 0.033 + 43. BD ( 1) C 6- C 7 62. BD*( 1) C 4- C 5 2.88 1.22 0.053 + 43. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 3.13 1.41 0.059 + 43. BD ( 1) C 6- C 7 70. BD*( 1) C 6- H 18 1.98 1.29 0.045 + 43. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 9 3.72 1.37 0.064 + 43. BD ( 1) C 6- C 7 75. BD*( 1) C 9- H 19 1.60 1.30 0.041 + 43. BD ( 1) C 6- C 7 94. RY ( 1) C 5 0.81 2.26 0.038 + 43. BD ( 1) C 6- C 7 95. RY ( 2) C 5 2.22 1.98 0.059 + 43. BD ( 1) C 6- C 7 115. RY ( 1) C 9 1.26 2.07 0.046 + 43. BD ( 1) C 6- C 7 116. RY ( 2) C 9 0.88 1.75 0.035 + 44. BD ( 2) C 6- C 7 67. BD*( 2) C 5- C 11 33.73 0.41 0.105 + 44. BD ( 2) C 6- C 7 74. BD*( 2) C 9- C 10 32.05 0.40 0.101 + 44. BD ( 2) C 6- C 7 106. RY ( 1)Br 8 1.47 1.01 0.034 + 44. BD ( 2) C 6- C 7 118. RY ( 4) C 9 1.20 1.26 0.035 + 45. BD ( 1) C 6- H 18 62. BD*( 1) C 4- C 5 0.53 1.08 0.021 + 45. BD ( 1) C 6- H 18 65. BD*( 1) C 5- C 6 1.32 1.27 0.036 + 45. BD ( 1) C 6- H 18 66. BD*( 1) C 5- C 11 2.93 1.25 0.054 + 45. BD ( 1) C 6- H 18 68. BD*( 1) C 6- C 7 0.98 1.23 0.031 + 45. BD ( 1) C 6- H 18 71. BD*( 1) C 7-Br 8 0.82 0.76 0.022 + 45. BD ( 1) C 6- H 18 72. BD*( 1) C 7- C 9 2.61 1.23 0.051 + 45. BD ( 1) C 6- H 18 94. RY ( 1) C 5 1.86 2.12 0.056 + 45. BD ( 1) C 6- H 18 103. RY ( 2) C 7 1.68 1.95 0.051 + 46. BD ( 1) C 7-Br 8 65. BD*( 1) C 5- C 6 2.21 1.32 0.048 + 46. BD ( 1) C 7-Br 8 73. BD*( 1) C 9- C 10 2.20 1.30 0.048 + 46. BD ( 1) C 7-Br 8 98. RY ( 1) C 6 2.44 1.97 0.062 + 46. BD ( 1) C 7-Br 8 115. RY ( 1) C 9 2.46 1.98 0.062 + 47. BD ( 1) C 7- C 9 68. BD*( 1) C 6- C 7 3.76 1.38 0.064 + 47. BD ( 1) C 7- C 9 70. BD*( 1) C 6- H 18 1.72 1.29 0.042 + 47. BD ( 1) C 7- C 9 73. BD*( 1) C 9- C 10 2.61 1.39 0.054 + 47. BD ( 1) C 7- C 9 75. BD*( 1) C 9- H 19 1.91 1.30 0.044 + 47. BD ( 1) C 7- C 9 77. BD*( 1) C 10- H 20 1.54 1.29 0.040 + 47. BD ( 1) C 7- C 9 98. RY ( 1) C 6 1.27 2.06 0.046 + 47. BD ( 1) C 7- C 9 99. RY ( 2) C 6 0.82 1.74 0.034 + 47. BD ( 1) C 7- C 9 119. RY ( 1) C 10 0.93 2.13 0.040 + 47. BD ( 1) C 7- C 9 120. RY ( 2) C 10 1.80 1.73 0.050 + 48. BD ( 1) C 9- C 10 58. BD*( 1) C 2- C 11 3.05 1.27 0.056 + 48. BD ( 1) C 9- C 10 71. BD*( 1) C 7-Br 8 3.72 0.88 0.051 + 48. BD ( 1) C 9- C 10 72. BD*( 1) C 7- C 9 2.99 1.35 0.057 + 48. BD ( 1) C 9- C 10 75. BD*( 1) C 9- H 19 1.62 1.27 0.041 + 48. BD ( 1) C 9- C 10 76. BD*( 1) C 10- C 11 3.12 1.38 0.059 + 48. BD ( 1) C 9- C 10 77. BD*( 1) C 10- H 20 1.52 1.27 0.039 + 48. BD ( 1) C 9- C 10 102. RY ( 1) C 7 1.72 1.79 0.050 + 48. BD ( 1) C 9- C 10 103. RY ( 2) C 7 0.96 2.06 0.040 + 48. BD ( 1) C 9- C 10 123. RY ( 1) C 11 2.27 2.13 0.062 + 48. BD ( 1) C 9- C 10 124. RY ( 2) C 11 0.76 2.21 0.036 + 49. BD ( 2) C 9- C 10 67. BD*( 2) C 5- C 11 32.68 0.39 0.101 + 49. BD ( 2) C 9- C 10 69. BD*( 2) C 6- C 7 36.16 0.37 0.103 + 49. BD ( 2) C 9- C 10 104. RY ( 3) C 7 0.53 1.26 0.023 + 49. BD ( 2) C 9- C 10 126. RY ( 4) C 11 0.59 1.32 0.025 + 50. BD ( 1) C 9- H 19 68. BD*( 1) C 6- C 7 2.69 1.23 0.051 + 50. BD ( 1) C 9- H 19 71. BD*( 1) C 7-Br 8 0.83 0.76 0.022 + 50. BD ( 1) C 9- H 19 72. BD*( 1) C 7- C 9 0.94 1.23 0.030 + 50. BD ( 1) C 9- H 19 73. BD*( 1) C 9- C 10 1.05 1.25 0.032 + 50. BD ( 1) C 9- H 19 76. BD*( 1) C 10- C 11 2.58 1.26 0.051 + 50. BD ( 1) C 9- H 19 103. RY ( 2) C 7 1.58 1.94 0.049 + 50. BD ( 1) C 9- H 19 119. RY ( 1) C 10 1.39 1.99 0.047 + 51. BD ( 1) C 10- C 11 57. BD*( 1) C 2- C 3 0.52 1.18 0.022 + 51. BD ( 1) C 10- C 11 58. BD*( 1) C 2- C 11 3.84 1.27 0.062 + 51. BD ( 1) C 10- C 11 62. BD*( 1) C 4- C 5 1.51 1.19 0.038 + 51. BD ( 1) C 10- C 11 66. BD*( 1) C 5- C 11 4.38 1.36 0.069 + 51. BD ( 1) C 10- C 11 73. BD*( 1) C 9- C 10 2.85 1.37 0.056 + 51. BD ( 1) C 10- C 11 75. BD*( 1) C 9- H 19 1.65 1.27 0.041 + 51. BD ( 1) C 10- C 11 77. BD*( 1) C 10- H 20 1.72 1.26 0.042 + 51. BD ( 1) C 10- C 11 82. RY ( 1) C 2 1.92 2.13 0.057 + 51. BD ( 1) C 10- C 11 94. RY ( 1) C 5 1.01 2.23 0.042 + 51. BD ( 1) C 10- C 11 95. RY ( 2) C 5 0.87 1.96 0.037 + 51. BD ( 1) C 10- C 11 116. RY ( 2) C 9 2.21 1.72 0.055 + 52. BD ( 1) C 10- H 20 66. BD*( 1) C 5- C 11 3.03 1.25 0.055 + 52. BD ( 1) C 10- H 20 72. BD*( 1) C 7- C 9 2.79 1.23 0.052 + 52. BD ( 1) C 10- H 20 73. BD*( 1) C 9- C 10 0.93 1.25 0.031 + 52. BD ( 1) C 10- H 20 76. BD*( 1) C 10- C 11 1.14 1.26 0.034 + 52. BD ( 1) C 10- H 20 115. RY ( 1) C 9 1.37 1.93 0.046 + 52. BD ( 1) C 10- H 20 124. RY ( 2) C 11 1.84 2.09 0.055 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H9Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) C 1 1.99981 -10.22056 + 2. CR ( 1) C 2 1.99989 -10.24729 + 3. CR ( 1) C 3 1.99977 -10.23864 + 4. CR ( 1) C 4 1.99976 -10.24205 + 5. CR ( 1) C 5 1.99991 -10.25048 + 6. CR ( 1) C 6 1.99984 -10.24578 + 7. CR ( 1) C 7 1.99989 -10.29276 + 8. CR ( 1)Br 8 2.00000 -20.36897 + 9. CR ( 2)Br 8 2.00000 -451.49693 + 10. CR ( 3)Br 8 1.99999 -79.74575 + 11. CR ( 4)Br 8 2.00000 -7.17056 + 12. CR ( 5)Br 8 1.99999 -55.66947 + 13. CR ( 6)Br 8 2.00000 -7.15620 + 14. CR ( 7)Br 8 1.99999 -55.66590 + 15. CR ( 8)Br 8 2.00000 -7.15620 + 16. CR ( 9)Br 8 2.00000 -55.66586 + 17. CR (10)Br 8 1.99968 -2.77004 + 18. CR (11)Br 8 1.99987 -2.77010 + 19. CR (12)Br 8 2.00000 -2.75885 + 20. CR (13)Br 8 1.99943 -2.77026 108(g) + 21. CR (14)Br 8 1.99980 -2.76267 + 22. CR ( 1) C 9 1.99986 -10.24546 + 23. CR ( 1) C 10 1.99984 -10.24553 + 24. CR ( 1) C 11 1.99989 -10.24508 + 25. LP ( 1)Br 8 1.99729 -0.75579 103(v) + 26. LP ( 2)Br 8 1.98201 -0.35971 72(v),68(v),102(v) + 27. LP ( 3)Br 8 1.94432 -0.35491 69(v) + 28. BD ( 1) C 1- C 2 1.98479 -0.72219 58(g),57(g),123(v),56(g) + 55(g),86(v) + 29. BD ( 2) C 1- C 2 1.94431 -0.34672 67(v),60(v),61(v) + 30. BD ( 1) C 1- H 12 1.98520 -0.56717 57(v),83(v),53(g),58(v) + 82(v) + 31. BD ( 1) C 1- H 13 1.98632 -0.56629 58(v),82(v),53(g),57(v) + 83(v) + 32. BD ( 1) C 2- C 3 1.97669 -0.61400 76(v),53(g),55(v),78(v) + 123(v),62(v),58(g),61(g) + 64(v),60(g),59(g),66(v) + 33. BD ( 1) C 2- C 11 1.96889 -0.64358 53(g),76(g),66(g),65(v) + 119(v),56(v),94(v),78(v) + 73(v),59(v),86(v),57(g) + 62(v),79(v),61(v) + 34. BD ( 1) C 3- C 4 1.98584 -0.59954 65(v),53(v),62(g),58(v) + 66(v),57(g),95(v),64(g) + 63(g),61(g),60(g) + 35. BD ( 1) C 3- H 14 1.97774 -0.55496 54(v),63(v),64(v),57(g) + 36. BD ( 1) C 3- H 15 1.98395 -0.55941 54(v),58(v),62(v),63(v) + 37. BD ( 1) C 4- C 5 1.97764 -0.62640 65(g),76(v),66(g),98(v) + 124(v),68(v),57(v),58(v) + 64(g),61(v),59(g),63(g) + 38. BD ( 1) C 4- H 16 1.97737 -0.55793 67(v),60(v),96(v),62(g) + 39. BD ( 1) C 4- H 17 1.98247 -0.56133 67(v),66(v),57(v),96(v) + 60(v) + 40. BD ( 1) C 5- C 6 1.97051 -0.69848 66(g),71(v),68(g),62(g) + 102(v),70(g),58(v),124(v) + 123(v),90(v),103(v) + 41. BD ( 1) C 5- C 11 1.96705 -0.67877 76(g),65(g),58(g),99(v) + 70(v),77(v),62(g),53(v) + 120(v),82(v),119(v),83(v) + 90(v),59(v) + 42. BD ( 2) C 5- C 11 1.61422 -0.30175 69(v),74(v),54(v),63(v) + 64(v),122(v),101(v) + 43. BD ( 1) C 6- C 7 1.97944 -0.71763 72(g),65(g),62(v),95(v) + 70(g),75(v),115(v),116(v) + 94(v) + 44. BD ( 2) C 6- C 7 1.68737 -0.32907 67(v),74(v),106(v),118(v) + 45. BD ( 1) C 6- H 18 1.98152 -0.57748 66(v),72(v),94(v),103(v) + 65(g),68(g),71(v),62(v) + 46. BD ( 1) C 7-Br 8 1.98763 -0.62884 115(v),98(v),65(v),73(v) + 47. BD ( 1) C 7- C 9 1.98059 -0.71855 68(g),73(g),75(g),120(v) + 70(v),77(v),98(v),119(v) + 99(v) + 48. BD ( 1) C 9- C 10 1.97369 -0.69473 71(v),76(g),58(v),72(g) + 123(v),102(v),75(g),77(g) + 103(v),124(v) + 49. BD ( 2) C 9- C 10 1.67933 -0.31510 69(v),67(v),126(v),104(v) + 50. BD ( 1) C 9- H 19 1.98236 -0.57736 68(v),76(v),103(v),119(v) + 73(g),72(g),71(v) + 51. BD ( 1) C 10- C 11 1.97390 -0.69193 66(g),58(g),73(g),116(v) + 82(v),77(g),75(v),62(v) + 94(v),95(v),57(v) + 52. BD ( 1) C 10- H 20 1.98228 -0.57682 66(v),72(v),124(v),115(v) + 76(g),73(g) + ------ non-Lewis ---------------------------------- + 53. BD*( 1) C 1- C 2 0.01364 0.78647 + 54. BD*( 2) C 1- C 2 0.08180 0.11994 + 55. BD*( 1) C 1- H 12 0.00754 0.56389 + 56. BD*( 1) C 1- H 13 0.00653 0.56537 + 57. BD*( 1) C 2- C 3 0.02159 0.48464 + 58. BD*( 1) C 2- C 11 0.03209 0.57783 + 59. BD*( 1) C 3- C 4 0.00713 0.42922 + 60. BD*( 1) C 3- H 14 0.00906 0.53418 + 61. BD*( 1) C 3- H 15 0.00746 0.54180 + 62. BD*( 1) C 4- C 5 0.01964 0.49903 + 63. BD*( 1) C 4- H 16 0.01075 0.53206 + 64. BD*( 1) C 4- H 17 0.00926 0.53759 + 65. BD*( 1) C 5- C 6 0.02225 0.69006 + 66. BD*( 1) C 5- C 11 0.02575 0.66955 + 67. BD*( 2) C 5- C 11 0.36959 0.07952 + 68. BD*( 1) C 6- C 7 0.02157 0.65647 + 69. BD*( 2) C 6- C 7 0.38789 0.05204 + 70. BD*( 1) C 6- H 18 0.01240 0.57125 + 71. BD*( 1) C 7-Br 8 0.02429 0.18290 + 72. BD*( 1) C 7- C 9 0.02198 0.65289 + 73. BD*( 1) C 9- C 10 0.01507 0.67590 + 74. BD*( 2) C 9- C 10 0.31762 0.07278 + 75. BD*( 1) C 9- H 19 0.01099 0.57804 + 76. BD*( 1) C 10- C 11 0.02277 0.68632 + 77. BD*( 1) C 10- H 20 0.01189 0.57193 + 78. RY ( 1) C 1 0.00359 1.23126 + 79. RY ( 2) C 1 0.00198 0.79128 + 80. RY ( 3) C 1 0.00020 0.90996 + 81. RY ( 4) C 1 0.00008 0.82313 + 82. RY ( 1) C 2 0.00551 1.43954 + 83. RY ( 2) C 2 0.00271 1.34171 + 84. RY ( 3) C 2 0.00114 0.92306 + 85. RY ( 4) C 2 0.00071 0.83553 + 86. RY ( 1) C 3 0.00205 1.05906 + 87. RY ( 2) C 3 0.00104 1.08215 + 88. RY ( 3) C 3 0.00079 0.99807 + 89. RY ( 4) C 3 0.00027 1.17533 + 90. RY ( 1) C 4 0.00192 1.02651 + 91. RY ( 2) C 4 0.00107 1.06035 + 92. RY ( 3) C 4 0.00095 0.99535 + 93. RY ( 4) C 4 0.00023 1.20154 + 94. RY ( 1) C 5 0.00450 1.53767 + 95. RY ( 2) C 5 0.00325 1.26684 + 96. RY ( 3) C 5 0.00102 0.97544 + 97. RY ( 4) C 5 0.00067 0.80618 + 98. RY ( 1) C 6 0.00562 1.34185 + 99. RY ( 2) C 6 0.00368 1.01982 + 100. RY ( 3) C 6 0.00056 0.72808 + 101. RY ( 4) C 6 0.00031 0.93803 + 102. RY ( 1) C 7 0.00642 1.09681 + 103. RY ( 2) C 7 0.00508 1.36762 + 104. RY ( 3) C 7 0.00078 0.94953 + 105. RY ( 4) C 7 0.00035 0.71877 + 106. RY ( 1)Br 8 0.00208 0.68453 + 107. RY ( 2)Br 8 0.00096 0.74914 + 108. RY ( 3)Br 8 0.00059 1.12624 + 109. RY ( 4)Br 8 0.00025 0.81780 + 110. RY ( 5)Br 8 0.00010 0.94120 + 111. RY ( 6)Br 8 0.00005 0.65048 + 112. RY ( 7)Br 8 0.00003 0.67699 + 113. RY ( 8)Br 8 0.00002 0.76988 + 114. RY ( 9)Br 8 0.00001 0.72054 + 115. RY ( 1) C 9 0.00534 1.35137 + 116. RY ( 2) C 9 0.00336 1.02952 + 117. RY ( 3) C 9 0.00044 0.73033 + 118. RY ( 4) C 9 0.00031 0.93541 + 119. RY ( 1) C 10 0.00456 1.40848 + 120. RY ( 2) C 10 0.00338 1.01348 + 121. RY ( 3) C 10 0.00033 0.74095 + 122. RY ( 4) C 10 0.00018 0.93872 + 123. RY ( 1) C 11 0.00497 1.43551 + 124. RY ( 2) C 11 0.00437 1.51471 + 125. RY ( 3) C 11 0.00078 0.76976 + 126. RY ( 4) C 11 0.00026 1.00928 + 127. RY ( 1) H 12 0.00068 0.65246 + 128. RY ( 1) H 13 0.00060 0.62081 + 129. RY ( 1) H 14 0.00105 0.61948 + 130. RY ( 1) H 15 0.00092 0.61756 + 131. RY ( 1) H 16 0.00118 0.61668 + 132. RY ( 1) H 17 0.00101 0.61482 + 133. RY ( 1) H 18 0.00120 0.62302 + 134. RY ( 1) H 19 0.00118 0.61653 + 135. RY ( 1) H 20 0.00084 0.64913 + ------------------------------- + Total Lewis 102.41196 ( 98.4730%) + Valence non-Lewis 1.49055 ( 1.4332%) + Rydberg non-Lewis 0.09749 ( 0.0937%) + ------------------------------- + Total unit 1 104.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 8 3 END + BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 11 S 3 4 S 3 14 S 3 15 S 4 5 S 4 16 + S 4 17 S 5 6 D 5 11 D 6 7 S 6 18 S 7 8 S 7 9 D 9 10 S 9 19 S 10 11 + S 10 20 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.36897 8. CR ( 1)Br 8 + 2. 2.00000 -451.49693 9. CR ( 2)Br 8 + 3. 2.00000 -7.17056 11. CR ( 4)Br 8 + 4. 2.00000 -7.15620 13. CR ( 6)Br 8 + 5. 2.00000 -7.15620 15. CR ( 8)Br 8 + 6. 2.00000 -55.66586 16. CR ( 9)Br 8 + 7. 1.99999 -55.66590 14. CR ( 7)Br 8 + 8. 2.00000 -2.75885 19. CR (12)Br 8 + 9. 1.99999 -79.74575 10. CR ( 3)Br 8 + 10. 1.99999 -55.66947 12. CR ( 5)Br 8 + 11. 1.99991 -10.25048 5. CR ( 1) C 5 + 12. 1.99989 -10.24729 2. CR ( 1) C 2 + 13. 1.99989 -10.24508 24. CR ( 1) C 11 + 14. 1.99989 -10.29276 7. CR ( 1) C 7 + 15. 1.99987 -2.77010 18. CR (11)Br 8 + 16. 1.99986 -10.24546 22. CR ( 1) C 9 + 17. 1.99984 -10.24578 6. CR ( 1) C 6 + 18. 1.99984 -10.24553 23. CR ( 1) C 10 + 19. 1.99981 -10.22056 1. CR ( 1) C 1 + 20. 1.99980 -2.76267 21. CR (14)Br 8 + 21. 1.99977 -10.23864 3. CR ( 1) C 3 + 22. 1.99976 -10.24205 4. CR ( 1) C 4 + 23. 1.99968 -2.77004 17. CR (10)Br 8 + 24. 1.99943 -2.77026 20. CR (13)Br 8 + 25. 1.99729 -0.75579 25. LP ( 1)Br 8 + 26. 1.98763 -0.62884 46. BD ( 1) C 7-Br 8 + 27. 1.98632 -0.56629 31. BD ( 1) C 1- H 13 + 28. 1.98584 -0.59954 34. BD ( 1) C 3- C 4 + 29. 1.98520 -0.56717 30. BD ( 1) C 1- H 12 + 30. 1.98479 -0.72219 28. BD ( 1) C 1- C 2 + 31. 1.98395 -0.55941 36. BD ( 1) C 3- H 15 + 32. 1.98247 -0.56133 39. BD ( 1) C 4- H 17 + 33. 1.98236 -0.57736 50. BD ( 1) C 9- H 19 + 34. 1.98228 -0.57682 52. BD ( 1) C 10- H 20 + 35. 1.98201 -0.35971 26. LP ( 2)Br 8 + 36. 1.98152 -0.57748 45. BD ( 1) C 6- H 18 + 37. 1.98059 -0.71855 47. BD ( 1) C 7- C 9 + 38. 1.97944 -0.71763 43. BD ( 1) C 6- C 7 + 39. 1.97774 -0.55496 35. BD ( 1) C 3- H 14 + 40. 1.97764 -0.62640 37. BD ( 1) C 4- C 5 + 41. 1.97737 -0.55793 38. BD ( 1) C 4- H 16 + 42. 1.97669 -0.61400 32. BD ( 1) C 2- C 3 + 43. 1.97390 -0.69193 51. BD ( 1) C 10- C 11 + 44. 1.97369 -0.69473 48. BD ( 1) C 9- C 10 + 45. 1.97051 -0.69848 40. BD ( 1) C 5- C 6 + 46. 1.96889 -0.64358 33. BD ( 1) C 2- C 11 + 47. 1.96705 -0.67877 41. BD ( 1) C 5- C 11 + 48. 1.94432 -0.35491 27. LP ( 3)Br 8 + 49. 1.94431 -0.34672 29. BD ( 2) C 1- C 2 + 50. 1.68737 -0.32907 44. BD ( 2) C 6- C 7 + 51. 1.67933 -0.31510 49. BD ( 2) C 9- C 10 + 52. 1.61422 -0.30175 42. BD ( 2) C 5- C 11 + 53. 0.38789 0.05204 69. BD*( 2) C 6- C 7 + 54. 0.36959 0.07952 67. BD*( 2) C 5- C 11 + 55. 0.31762 0.07278 74. BD*( 2) C 9- C 10 + 56. 0.08180 0.11994 54. BD*( 2) C 1- C 2 + 57. 0.03209 0.57783 58. BD*( 1) C 2- C 11 + 58. 0.02575 0.66955 66. BD*( 1) C 5- C 11 + 59. 0.02429 0.18290 71. BD*( 1) C 7-Br 8 + 60. 0.02277 0.68632 76. BD*( 1) C 10- C 11 + 61. 0.02225 0.69006 65. BD*( 1) C 5- C 6 + 62. 0.02198 0.65289 72. BD*( 1) C 7- C 9 + 63. 0.02159 0.48464 57. BD*( 1) C 2- C 3 + 64. 0.02157 0.65647 68. BD*( 1) C 6- C 7 + 65. 0.01964 0.49903 62. BD*( 1) C 4- C 5 + 66. 0.01507 0.67590 73. BD*( 1) C 9- C 10 + 67. 0.01364 0.78647 53. BD*( 1) C 1- C 2 + 68. 0.01240 0.57125 70. BD*( 1) C 6- H 18 + 69. 0.01189 0.57193 77. BD*( 1) C 10- H 20 + 70. 0.01099 0.57804 75. BD*( 1) C 9- H 19 + 71. 0.01075 0.53206 63. BD*( 1) C 4- H 16 + 72. 0.00926 0.53759 64. BD*( 1) C 4- H 17 + 73. 0.00906 0.53418 60. BD*( 1) C 3- H 14 + 74. 0.00754 0.56389 55. BD*( 1) C 1- H 12 + 75. 0.00746 0.54180 61. BD*( 1) C 3- H 15 + 76. 0.00713 0.42922 59. BD*( 1) C 3- C 4 + 77. 0.00653 0.56537 56. BD*( 1) C 1- H 13 + 78. 0.00642 1.09681 102. RY ( 1) C 7 + 79. 0.00562 1.34185 98. RY ( 1) C 6 + 80. 0.00551 1.43954 82. RY ( 1) C 2 + 81. 0.00534 1.35137 115. RY ( 1) C 9 + 82. 0.00508 1.36762 103. RY ( 2) C 7 + 83. 0.00497 1.43551 123. RY ( 1) C 11 + 84. 0.00456 1.40848 119. RY ( 1) C 10 + 85. 0.00450 1.53767 94. RY ( 1) C 5 + 86. 0.00437 1.51471 124. RY ( 2) C 11 + 87. 0.00368 1.01982 99. RY ( 2) C 6 + 88. 0.00359 1.23126 78. RY ( 1) C 1 + 89. 0.00338 1.01348 120. RY ( 2) C 10 + 90. 0.00336 1.02952 116. RY ( 2) C 9 + 91. 0.00325 1.26684 95. RY ( 2) C 5 + 92. 0.00271 1.34171 83. RY ( 2) C 2 + 93. 0.00208 0.68453 106. RY ( 1)Br 8 + 94. 0.00205 1.05906 86. RY ( 1) C 3 + 95. 0.00198 0.79128 79. RY ( 2) C 1 + 96. 0.00192 1.02651 90. RY ( 1) C 4 + 97. 0.00120 0.62302 133. RY ( 1) H 18 + 98. 0.00118 0.61653 134. RY ( 1) H 19 + 99. 0.00118 0.61668 131. RY ( 1) H 16 + 100. 0.00114 0.92306 84. RY ( 3) C 2 + 101. 0.00107 1.06035 91. RY ( 2) C 4 + 102. 0.00105 0.61948 129. RY ( 1) H 14 + 103. 0.00104 1.08215 87. RY ( 2) C 3 + 104. 0.00102 0.97544 96. RY ( 3) C 5 + 105. 0.00101 0.61482 132. RY ( 1) H 17 + 106. 0.00096 0.74914 107. RY ( 2)Br 8 + 107. 0.00095 0.99535 92. RY ( 3) C 4 + 108. 0.00092 0.61756 130. RY ( 1) H 15 + 109. 0.00084 0.64913 135. RY ( 1) H 20 + 110. 0.00079 0.99807 88. RY ( 3) C 3 + 111. 0.00078 0.76976 125. RY ( 3) C 11 + 112. 0.00078 0.94953 104. RY ( 3) C 7 + 113. 0.00071 0.83553 85. RY ( 4) C 2 + 114. 0.00068 0.65246 127. RY ( 1) H 12 + 115. 0.00067 0.80618 97. RY ( 4) C 5 + 116. 0.00059 1.12624 108. RY ( 3)Br 8 + 117. 0.00060 0.62081 128. RY ( 1) H 13 + 118. 0.00056 0.72808 100. RY ( 3) C 6 + 119. 0.00044 0.73033 117. RY ( 3) C 9 + 120. 0.00035 0.71877 105. RY ( 4) C 7 + 121. 0.00033 0.74095 121. RY ( 3) C 10 + 122. 0.00031 0.93803 101. RY ( 4) C 6 + 123. 0.00031 0.93541 118. RY ( 4) C 9 + 124. 0.00027 1.17533 89. RY ( 4) C 3 + 125. 0.00026 1.00928 126. RY ( 4) C 11 + 126. 0.00025 0.81780 109. RY ( 4)Br 8 + 127. 0.00023 1.20154 93. RY ( 4) C 4 + 128. 0.00020 0.90996 80. RY ( 3) C 1 + 129. 0.00018 0.93872 122. RY ( 4) C 10 + 130. 0.00010 0.94120 110. RY ( 5)Br 8 + 131. 0.00008 0.82313 81. RY ( 4) C 1 + 132. 0.00005 0.65048 111. RY ( 6)Br 8 + 133. 0.00003 0.67699 112. RY ( 7)Br 8 + 134. 0.00002 0.76988 113. RY ( 8)Br 8 + 135. 0.00001 0.72054 114. RY ( 9)Br 8 + + NBO analysis completed in 0.35 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 611780 words (4.67 MB) + Maximum scratch memory used by G16NBO was 36622 words (0.28 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-874353.EUF" + Read unf file /home/rpaton/opt/midi/Gau-874353.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr79_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 135 NBsUse= 135 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 135 LenBuf= 2048 NRI=1 N= 135 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 18225 LenBuf= 2048 NRI=1 N= 135 135 + Store file 10524 Len= 18225. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -2946.12573506 dipole= -0.674073285586 -0.167775517063 0.009287917767 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C10H9Br1\RPATON\26-Sep-2024\0\\# pop= + (nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr79_wb97xd_popncreated + by GaussianPrep\\0,1\C,0,-3.954031,1.401458,-0.09124\C,0,-3.098252,0.3 + 87789,0.007816\C,0,-3.471698,-1.08946,0.141875\C,0,-2.142573,-1.882227 + ,-0.077304\C,0,-1.070048,-0.814024,-0.025833\C,0,0.304518,-0.989267,-0 + .030351\C,0,1.11819,0.138326,-0.000392\Br,0,3.004963,-0.074191,0.00022 + 2\C,0,0.575408,1.420329,0.031421\C,0,-0.805067,1.584504,0.035028\C,0,- + 1.629059,0.464626,0.007367\H,0,-3.615388,2.431866,-0.180957\H,0,-5.030 + 253,1.240916,-0.088923\H,0,-3.86503,-1.28118,1.149627\H,0,-4.246225,-1 + .377947,-0.577697\H,0,-2.138869,-2.383376,-1.055416\H,0,-1.992185,-2.6 + 53211,0.688326\H,0,0.745247,-1.982218,-0.056676\H,0,1.23276,2.283725,0 + .057079\H,0,-1.228075,2.585806,0.066532\\Version=ES64L-G16RevC.01\Stat + e=1-A\HF=-2946.1257351\RMSD=9.306e-09\Dipole=-0.6740733,-0.1677756,0.0 + 092879\Quadrupole=0.7403487,3.6974167,-4.4377654,1.3793694,-0.0168525, + 0.0119643\PG=C01 [X(C10H9Br1)]\\@ + The archive entry for this job was punched. + + + Any fool can criticize, condemn, and complain -- and most do. + -- Dale Carnegie + Job cpu time: 0 days 0 hours 3 minutes 11.3 seconds. + Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Thu Sep 26 00:14:30 2024. diff --git a/tests/arbr12/testing/arbr37_wb97xd.log b/tests/arbr12/testing/arbr37_wb97xd.log new file mode 100644 index 0000000..1412d21 --- /dev/null +++ b/tests/arbr12/testing/arbr37_wb97xd.log @@ -0,0 +1,3443 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr37_wb97xd.com + Output=arbr37_wb97xd.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-4105813.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 4105814. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %nprocshared=24 + Will use up to 24 processors via shared memory. + %mem=96GB + ----------------------- + # opt freq wb97xd/midix + ----------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,71=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=20,11=2,25=1,30=1,71=1,74=-58/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + arbr37_rdkit_conf_1_wb97xd + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.9432 -0.9734 -0.6267 + C 2.2124 -0.3264 -0.2177 + C 2.0781 0.8676 0.5109 + C 0.8096 1.3662 0.8255 + C -0.2963 0.6522 0.3999 + C -0.1554 -0.5382 -0.3266 + C 1.0937 -1.0442 -0.6455 + C -1.5093 -1.0901 -0.6513 + C -2.4012 -0.0527 -0.0116 + C -1.7095 0.9329 0.583 + H 2.96 1.4139 0.8362 + H 0.7012 2.2876 1.3878 + H 1.1935 -1.9661 -1.2081 + H -1.6609 -2.0716 -0.1933 + H -1.674 -1.1344 -1.7316 + H -3.4803 -0.1111 -0.038 + H -2.1048 1.7878 1.1072 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.8925 estimate D2E/DX2 ! + ! R2 R(2,3) 1.4052 estimate D2E/DX2 ! + ! R3 R(2,7) 1.3963 estimate D2E/DX2 ! + ! R4 R(3,4) 1.3988 estimate D2E/DX2 ! + ! R5 R(3,11) 1.0872 estimate D2E/DX2 ! + ! R6 R(4,5) 1.3835 estimate D2E/DX2 ! + ! R7 R(4,12) 1.0849 estimate D2E/DX2 ! + ! R8 R(5,6) 1.4017 estimate D2E/DX2 ! + ! R9 R(5,10) 1.4524 estimate D2E/DX2 ! + ! R10 R(6,7) 1.3849 estimate D2E/DX2 ! + ! R11 R(6,8) 1.4977 estimate D2E/DX2 ! + ! R12 R(7,13) 1.0846 estimate D2E/DX2 ! + ! R13 R(8,9) 1.5103 estimate D2E/DX2 ! + ! R14 R(8,14) 1.0937 estimate D2E/DX2 ! + ! R15 R(8,15) 1.0937 estimate D2E/DX2 ! + ! R16 R(9,10) 1.3429 estimate D2E/DX2 ! + ! R17 R(9,16) 1.081 estimate D2E/DX2 ! + ! R18 R(10,17) 1.0779 estimate D2E/DX2 ! + ! A1 A(1,2,3) 119.3382 estimate D2E/DX2 ! + ! A2 A(1,2,7) 119.3905 estimate D2E/DX2 ! + ! A3 A(3,2,7) 121.2713 estimate D2E/DX2 ! + ! A4 A(2,3,4) 120.4087 estimate D2E/DX2 ! + ! A5 A(2,3,11) 120.3035 estimate D2E/DX2 ! + ! A6 A(4,3,11) 119.2878 estimate D2E/DX2 ! + ! A7 A(3,4,5) 118.1484 estimate D2E/DX2 ! + ! A8 A(3,4,12) 120.6589 estimate D2E/DX2 ! + ! A9 A(5,4,12) 121.1927 estimate D2E/DX2 ! + ! A10 A(4,5,6) 121.158 estimate D2E/DX2 ! + ! A11 A(4,5,10) 129.7378 estimate D2E/DX2 ! + ! A12 A(6,5,10) 109.1041 estimate D2E/DX2 ! + ! A13 A(5,6,7) 121.3528 estimate D2E/DX2 ! + ! A14 A(5,6,8) 109.5393 estimate D2E/DX2 ! + ! A15 A(7,6,8) 129.1079 estimate D2E/DX2 ! + ! A16 A(2,7,6) 117.6607 estimate D2E/DX2 ! + ! A17 A(2,7,13) 121.4762 estimate D2E/DX2 ! + ! A18 A(6,7,13) 120.8631 estimate D2E/DX2 ! + ! A19 A(6,8,9) 100.8891 estimate D2E/DX2 ! + ! A20 A(6,8,14) 111.4216 estimate D2E/DX2 ! + ! A21 A(6,8,15) 111.4205 estimate D2E/DX2 ! + ! A22 A(9,8,14) 110.9291 estimate D2E/DX2 ! + ! A23 A(9,8,15) 110.933 estimate D2E/DX2 ! + ! A24 A(14,8,15) 110.881 estimate D2E/DX2 ! + ! A25 A(8,9,10) 112.7988 estimate D2E/DX2 ! + ! A26 A(8,9,16) 122.8244 estimate D2E/DX2 ! + ! A27 A(10,9,16) 124.3768 estimate D2E/DX2 ! + ! A28 A(5,10,9) 107.6687 estimate D2E/DX2 ! + ! A29 A(5,10,17) 124.8492 estimate D2E/DX2 ! + ! A30 A(9,10,17) 127.4821 estimate D2E/DX2 ! + ! D1 D(1,2,3,4) 179.9988 estimate D2E/DX2 ! + ! D2 D(1,2,3,11) -0.0006 estimate D2E/DX2 ! + ! D3 D(7,2,3,4) 0.0008 estimate D2E/DX2 ! + ! D4 D(7,2,3,11) -179.9985 estimate D2E/DX2 ! + ! D5 D(1,2,7,6) -179.997 estimate D2E/DX2 ! + ! D6 D(1,2,7,13) -0.0018 estimate D2E/DX2 ! + ! D7 D(3,2,7,6) 0.0009 estimate D2E/DX2 ! + ! D8 D(3,2,7,13) 179.9961 estimate D2E/DX2 ! + ! D9 D(2,3,4,5) -0.0011 estimate D2E/DX2 ! + ! D10 D(2,3,4,12) 179.9998 estimate D2E/DX2 ! + ! D11 D(11,3,4,5) 179.9983 estimate D2E/DX2 ! + ! D12 D(11,3,4,12) -0.0009 estimate D2E/DX2 ! + ! D13 D(3,4,5,6) -0.0004 estimate D2E/DX2 ! + ! D14 D(3,4,5,10) 179.9987 estimate D2E/DX2 ! + ! D15 D(12,4,5,6) 179.9987 estimate D2E/DX2 ! + ! D16 D(12,4,5,10) -0.0021 estimate D2E/DX2 ! + ! D17 D(4,5,6,7) 0.0023 estimate D2E/DX2 ! + ! D18 D(4,5,6,8) 179.9993 estimate D2E/DX2 ! + ! D19 D(10,5,6,7) -179.9971 estimate D2E/DX2 ! + ! D20 D(10,5,6,8) 0.0 estimate D2E/DX2 ! + ! D21 D(4,5,10,9) -179.9991 estimate D2E/DX2 ! + ! D22 D(4,5,10,17) 0.0039 estimate D2E/DX2 ! + ! D23 D(6,5,10,9) 0.0002 estimate D2E/DX2 ! + ! D24 D(6,5,10,17) -179.9968 estimate D2E/DX2 ! + ! D25 D(5,6,7,2) -0.0024 estimate D2E/DX2 ! + ! D26 D(5,6,7,13) -179.9977 estimate D2E/DX2 ! + ! D27 D(8,6,7,2) -179.9989 estimate D2E/DX2 ! + ! D28 D(8,6,7,13) 0.0059 estimate D2E/DX2 ! + ! D29 D(5,6,8,9) -0.0002 estimate D2E/DX2 ! + ! D30 D(5,6,8,14) -117.79 estimate D2E/DX2 ! + ! D31 D(5,6,8,15) 117.7936 estimate D2E/DX2 ! + ! D32 D(7,6,8,9) 179.9966 estimate D2E/DX2 ! + ! D33 D(7,6,8,14) 62.2068 estimate D2E/DX2 ! + ! D34 D(7,6,8,15) -62.2096 estimate D2E/DX2 ! + ! D35 D(6,8,9,10) 0.0003 estimate D2E/DX2 ! + ! D36 D(6,8,9,16) 179.998 estimate D2E/DX2 ! + ! D37 D(14,8,9,10) 118.1494 estimate D2E/DX2 ! + ! D38 D(14,8,9,16) -61.8529 estimate D2E/DX2 ! + ! D39 D(15,8,9,10) -118.1491 estimate D2E/DX2 ! + ! D40 D(15,8,9,16) 61.8486 estimate D2E/DX2 ! + ! D41 D(8,9,10,5) -0.0003 estimate D2E/DX2 ! + ! D42 D(8,9,10,17) 179.9966 estimate D2E/DX2 ! + ! D43 D(16,9,10,5) -179.9979 estimate D2E/DX2 ! + ! D44 D(16,9,10,17) -0.001 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 102 maximum allowed number of steps= 102. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.943200 -0.973400 -0.626700 + 2 6 0 2.212400 -0.326400 -0.217700 + 3 6 0 2.078100 0.867600 0.510900 + 4 6 0 0.809600 1.366200 0.825500 + 5 6 0 -0.296300 0.652200 0.399900 + 6 6 0 -0.155400 -0.538200 -0.326600 + 7 6 0 1.093700 -1.044200 -0.645500 + 8 6 0 -1.509300 -1.090100 -0.651300 + 9 6 0 -2.401200 -0.052700 -0.011600 + 10 6 0 -1.709500 0.932900 0.583000 + 11 1 0 2.960000 1.413900 0.836200 + 12 1 0 0.701200 2.287600 1.387800 + 13 1 0 1.193500 -1.966100 -1.208100 + 14 1 0 -1.660900 -2.071600 -0.193300 + 15 1 0 -1.674000 -1.134400 -1.731600 + 16 1 0 -3.480300 -0.111100 -0.038000 + 17 1 0 -2.104800 1.787800 1.107200 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.892501 0.000000 + 3 C 2.856924 1.405180 0.000000 + 4 C 4.171578 2.433312 1.398809 0.000000 + 5 C 4.655088 2.762728 2.386733 1.383454 0.000000 + 6 C 4.132551 2.379747 2.768791 2.425963 1.401680 + 7 C 2.850441 1.396331 2.441574 2.838060 2.429554 + 8 C 5.453804 3.823911 4.248851 3.686685 2.368966 + 9 C 6.440299 4.626305 4.602617 3.608774 2.257614 + 10 C 6.086902 4.196219 3.788849 2.567571 1.452395 + 11 H 2.967484 2.167546 1.087203 2.150956 3.372541 + 12 H 5.020249 3.419701 2.163610 1.084855 2.155339 + 13 H 2.980659 2.169716 3.430355 3.922643 3.414771 + 14 H 5.727112 4.248385 4.807797 4.354284 3.103725 + 15 H 5.727099 4.248395 4.807813 4.354312 3.103754 + 16 H 7.496565 5.699603 5.670534 4.618581 3.303368 + 17 H 6.870876 4.986323 4.324233 2.958180 2.249563 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.384913 0.000000 + 8 C 1.497688 2.603411 0.000000 + 9 C 2.319171 3.687713 1.510265 0.000000 + 10 C 2.325239 3.643634 2.378257 1.342909 0.000000 + 11 H 3.855971 3.423560 5.334540 5.622468 4.701032 + 12 H 3.414393 3.922914 4.522510 4.130401 2.879998 + 13 H 2.153015 1.084610 2.895260 4.244359 4.476567 + 14 H 2.153048 2.974535 1.093658 2.158012 3.103550 + 15 H 2.153050 2.974544 1.093680 2.158077 3.103605 + 16 H 3.364620 4.707569 2.284605 1.081002 2.147396 + 17 H 3.356519 4.617638 3.424799 2.174168 1.077915 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.483907 0.000000 + 13 H 4.327134 5.007496 0.000000 + 14 H 5.878886 5.204039 3.031262 0.000000 + 15 H 5.878893 5.204067 3.031226 1.801356 0.000000 + 16 H 6.675876 5.027088 5.162806 2.679159 2.679206 + 17 H 5.085808 2.863944 5.507373 4.096745 4.096783 + 16 17 + 16 H 0.000000 + 17 H 2.609464 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.653256 -0.210807 0.000003 + 2 6 0 -0.795747 0.151432 -0.000025 + 3 6 0 -0.354455 1.485521 -0.000003 + 4 6 0 1.013249 1.778867 0.000003 + 5 6 0 1.907204 0.723030 0.000009 + 6 6 0 1.460401 -0.605532 0.000019 + 7 6 0 0.109715 -0.911525 -0.000024 + 8 6 0 2.638542 -1.530222 0.000009 + 9 6 0 3.778638 -0.539727 -0.000013 + 10 6 0 3.359540 0.736111 -0.000008 + 11 1 0 -1.073339 2.301129 0.000020 + 12 1 0 1.358439 2.807338 0.000015 + 13 1 0 -0.227218 -1.942474 0.000022 + 14 1 0 2.659672 -2.150239 -0.900670 + 15 1 0 2.659641 -2.150280 0.900686 + 16 1 0 4.816759 -0.841173 0.000006 + 17 1 0 3.967488 1.626224 0.000030 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.1939948 0.4646177 0.4066820 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 682.5974245407 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 682.5880944280 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.15D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.04812995 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0018 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14224 -62.57621 -56.16516 -56.16093 -56.16079 + Alpha occ. eigenvalues -- -10.29108 -10.24975 -10.24904 -10.24873 -10.24691 + Alpha occ. eigenvalues -- -10.24580 -10.24417 -10.24130 -10.23932 -8.88472 + Alpha occ. eigenvalues -- -6.66951 -6.65528 -6.65514 -2.77262 -2.76764 + Alpha occ. eigenvalues -- -2.76746 -2.75575 -2.75571 -1.00769 -0.95348 + Alpha occ. eigenvalues -- -0.89213 -0.86822 -0.81537 -0.79877 -0.71621 + Alpha occ. eigenvalues -- -0.67297 -0.66067 -0.61202 -0.56363 -0.54890 + Alpha occ. eigenvalues -- -0.54374 -0.52354 -0.51229 -0.47727 -0.47081 + Alpha occ. eigenvalues -- -0.45335 -0.43626 -0.42678 -0.40881 -0.35826 + Alpha occ. eigenvalues -- -0.35731 -0.33212 -0.28851 + Alpha virt. eigenvalues -- 0.03970 0.06413 0.09697 0.12445 0.19546 + Alpha virt. eigenvalues -- 0.20288 0.21621 0.23810 0.23824 0.24766 + Alpha virt. eigenvalues -- 0.26721 0.27834 0.30693 0.32727 0.37029 + Alpha virt. eigenvalues -- 0.38833 0.42606 0.43746 0.48134 0.53037 + Alpha virt. eigenvalues -- 0.54899 0.56674 0.57061 0.60350 0.62284 + Alpha virt. eigenvalues -- 0.62333 0.64734 0.64979 0.65470 0.67214 + Alpha virt. eigenvalues -- 0.68293 0.70469 0.72411 0.74413 0.75932 + Alpha virt. eigenvalues -- 0.77861 0.80834 0.83507 0.86113 0.88425 + Alpha virt. eigenvalues -- 0.90280 0.91322 0.94024 0.94177 0.95794 + Alpha virt. eigenvalues -- 0.97192 0.98119 0.98466 0.99459 0.99773 + Alpha virt. eigenvalues -- 1.01338 1.01537 1.03087 1.04490 1.06466 + Alpha virt. eigenvalues -- 1.07108 1.08758 1.11133 1.11607 1.13947 + Alpha virt. eigenvalues -- 1.15287 1.19375 1.19841 1.23811 1.30293 + Alpha virt. eigenvalues -- 1.38299 1.42358 1.52726 1.58929 1.61895 + Alpha virt. eigenvalues -- 1.68433 1.71162 1.82838 1.97765 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.941165 0.211610 -0.039820 0.001735 0.000394 0.002415 + 2 C 0.211610 5.043280 0.477574 -0.029823 -0.047278 -0.022862 + 3 C -0.039820 0.477574 4.957096 0.503635 -0.037459 -0.038726 + 4 C 0.001735 -0.029823 0.503635 4.876676 0.454480 -0.016584 + 5 C 0.000394 -0.047278 -0.037459 0.454480 5.086009 0.472735 + 6 C 0.002415 -0.022862 -0.038726 -0.016584 0.472735 5.122655 + 7 C -0.041470 0.483696 -0.039068 -0.021623 -0.019034 0.463074 + 8 C -0.000024 0.000106 0.000786 0.001142 -0.062188 0.307617 + 9 C 0.000001 -0.000136 -0.000124 0.001825 -0.088780 -0.115132 + 10 C 0.000001 0.000893 0.000170 0.003840 0.372199 -0.044847 + 11 H 0.000609 -0.021664 0.394651 -0.020187 0.003189 0.000141 + 12 H -0.000051 0.002557 -0.019413 0.397632 -0.021484 0.002607 + 13 H 0.000610 -0.017653 0.002175 0.000013 0.002454 -0.016629 + 14 H 0.000000 0.000045 -0.000005 -0.000030 0.001549 -0.022871 + 15 H 0.000000 0.000045 -0.000005 -0.000030 0.001549 -0.022871 + 16 H -0.000000 0.000002 0.000002 -0.000041 0.004215 0.003540 + 17 H -0.000000 -0.000008 0.000039 -0.002129 -0.019320 0.002108 + 7 8 9 10 11 12 + 1 Br -0.041470 -0.000024 0.000001 0.000001 0.000609 -0.000051 + 2 C 0.483696 0.000106 -0.000136 0.000893 -0.021664 0.002557 + 3 C -0.039068 0.000786 -0.000124 0.000170 0.394651 -0.019413 + 4 C -0.021623 0.001142 0.001825 0.003840 -0.020187 0.397632 + 5 C -0.019034 -0.062188 -0.088780 0.372199 0.003189 -0.021484 + 6 C 0.463074 0.307617 -0.115132 -0.044847 0.000141 0.002607 + 7 C 4.889134 0.006255 0.003028 0.000778 0.002370 -0.000065 + 8 C 0.006255 5.134838 0.378989 -0.088707 0.000004 -0.000073 + 9 C 0.003028 0.378989 5.046446 0.630166 0.000001 0.000099 + 10 C 0.000778 -0.088707 0.630166 4.883899 -0.000023 -0.004063 + 11 H 0.002370 0.000004 0.000001 -0.000023 0.437705 -0.003815 + 12 H -0.000065 -0.000073 0.000099 -0.004063 -0.003815 0.446964 + 13 H 0.389521 -0.004527 0.000066 -0.000092 -0.000053 0.000006 + 14 H -0.004399 0.378440 -0.029220 0.001101 -0.000000 0.000002 + 15 H -0.004400 0.378437 -0.029212 0.001100 -0.000000 0.000002 + 16 H -0.000031 -0.023108 0.396789 -0.020728 -0.000000 -0.000002 + 17 H -0.000021 0.003367 -0.014367 0.394550 -0.000000 0.001492 + 13 14 15 16 17 + 1 Br 0.000610 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.017653 0.000045 0.000045 0.000002 -0.000008 + 3 C 0.002175 -0.000005 -0.000005 0.000002 0.000039 + 4 C 0.000013 -0.000030 -0.000030 -0.000041 -0.002129 + 5 C 0.002454 0.001549 0.001549 0.004215 -0.019320 + 6 C -0.016629 -0.022871 -0.022871 0.003540 0.002108 + 7 C 0.389521 -0.004399 -0.004400 -0.000031 -0.000021 + 8 C -0.004527 0.378440 0.378437 -0.023108 0.003367 + 9 C 0.000066 -0.029220 -0.029212 0.396789 -0.014367 + 10 C -0.000092 0.001101 0.001100 -0.020728 0.394550 + 11 H -0.000053 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000002 0.001492 + 13 H 0.436946 0.000757 0.000757 -0.000001 0.000001 + 14 H 0.000757 0.459707 -0.018025 -0.000686 -0.000094 + 15 H 0.000757 -0.018025 0.459708 -0.000686 -0.000094 + 16 H -0.000001 -0.000686 -0.000686 0.444253 -0.002861 + 17 H 0.000001 -0.000094 -0.000094 -0.002861 0.435480 + Mulliken charges: + 1 + 1 Br -0.077176 + 2 C -0.080383 + 3 C -0.161507 + 4 C -0.150532 + 5 C -0.103232 + 6 C -0.076370 + 7 C -0.107745 + 8 C -0.411354 + 9 C -0.180439 + 10 C -0.130238 + 11 H 0.207072 + 12 H 0.197605 + 13 H 0.205648 + 14 H 0.233728 + 15 H 0.233724 + 16 H 0.199342 + 17 H 0.201857 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.077176 + 2 C -0.080383 + 3 C 0.045565 + 4 C 0.047074 + 5 C -0.103232 + 6 C -0.076370 + 7 C 0.097903 + 8 C 0.056098 + 9 C 0.018903 + 10 C 0.071619 + Electronic spatial extent (au): = 2426.3571 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.1335 Y= -0.2731 Z= 0.0001 Tot= 2.1509 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.9537 YY= -62.2478 ZZ= -74.0114 + XY= -1.3034 XZ= 0.0001 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.1173 YY= 4.8232 ZZ= -6.9404 + XY= -1.3034 XZ= 0.0001 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -67.3719 YYY= -1.6690 ZZZ= 0.0003 XYY= -18.8211 + XXY= -5.3754 XXZ= 0.0010 XZZ= -33.7490 YZZ= -6.5775 + YYZ= 0.0007 XYZ= 0.0003 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2115.7743 YYYY= -462.8180 ZZZZ= -83.3537 XXXY= 19.3866 + XXXZ= 0.0021 YYYX= 22.1075 YYYZ= 0.0000 ZZZX= -0.0001 + ZZZY= -0.0000 XXYY= -428.7479 XXZZ= -420.6901 YYZZ= -101.5708 + XXYZ= 0.0011 YYXZ= 0.0005 ZZXY= -1.2553 + N-N= 6.825880944280D+02 E-N=-8.288836745548D+03 KE= 2.901949873099D+03 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 35 0.002417274 -0.000808235 -0.000512110 + 2 6 -0.004286145 0.008403761 0.005154482 + 3 6 -0.001809763 -0.003046875 -0.001840359 + 4 6 0.010003825 -0.007740351 -0.004802698 + 5 6 0.007825011 0.004634587 0.002758098 + 6 6 0.013987084 -0.001313263 -0.000910102 + 7 6 -0.001476529 0.006928184 0.004224637 + 8 6 -0.001052818 0.009837289 0.005992534 + 9 6 -0.017729273 0.005935147 0.003760082 + 10 6 -0.002244710 -0.011922937 -0.007249498 + 11 1 0.000707146 -0.002335227 -0.001427801 + 12 1 0.000608391 0.001230718 0.000745174 + 13 1 0.002099212 -0.000912329 -0.000570168 + 14 1 -0.001682060 -0.005179433 -0.002850276 + 15 1 -0.001688894 -0.004916804 -0.003258928 + 16 1 -0.003317013 -0.001737728 -0.001029315 + 17 1 -0.002360738 0.002943496 0.001816248 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017729273 RMS 0.005421695 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.014038482 RMS 0.003657388 + Search for a local minimum. + Step number 1 out of a maximum of 102 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00994 0.01408 0.01630 0.01863 0.01926 + Eigenvalues --- 0.02057 0.02087 0.02094 0.02209 0.02215 + Eigenvalues --- 0.02222 0.02258 0.05588 0.07414 0.08119 + Eigenvalues --- 0.09132 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.18622 0.22147 0.22517 0.23516 + Eigenvalues --- 0.24125 0.24725 0.25000 0.30315 0.31557 + Eigenvalues --- 0.34391 0.34393 0.35138 0.35414 0.35443 + Eigenvalues --- 0.35874 0.36247 0.36747 0.39766 0.42742 + Eigenvalues --- 0.44180 0.45762 0.47415 0.47994 0.54069 + RFO step: Lambda=-4.70509354D-03 EMin= 9.93909582D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02312825 RMS(Int)= 0.00019267 + Iteration 2 RMS(Cart)= 0.00020526 RMS(Int)= 0.00009436 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009436 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.57631 0.00260 0.00000 0.01361 0.01361 3.58991 + R2 2.65541 -0.01195 0.00000 -0.02714 -0.02717 2.62823 + R3 2.63868 -0.00217 0.00000 -0.00532 -0.00533 2.63336 + R4 2.64337 -0.00460 0.00000 -0.00999 -0.01001 2.63336 + R5 2.05452 -0.00103 0.00000 -0.00288 -0.00288 2.05163 + R6 2.61435 0.00524 0.00000 0.01135 0.01136 2.62571 + R7 2.05008 0.00137 0.00000 0.00382 0.00382 2.05390 + R8 2.64879 -0.00215 0.00000 -0.00376 -0.00377 2.64502 + R9 2.74463 0.01404 0.00000 0.03829 0.03823 2.78286 + R10 2.61711 -0.00164 0.00000 -0.00331 -0.00329 2.61382 + R11 2.83022 0.01313 0.00000 0.03786 0.03789 2.86811 + R12 2.04962 0.00126 0.00000 0.00352 0.00352 2.05314 + R13 2.85399 0.00582 0.00000 0.01698 0.01704 2.87103 + R14 2.06671 0.00369 0.00000 0.01058 0.01058 2.07729 + R15 2.06676 0.00367 0.00000 0.01054 0.01054 2.07729 + R16 2.53773 0.00138 0.00000 0.00299 0.00300 2.54073 + R17 2.04280 0.00343 0.00000 0.00944 0.00944 2.05224 + R18 2.03697 0.00408 0.00000 0.01112 0.01112 2.04809 + A1 2.08284 -0.00069 0.00000 -0.00108 -0.00107 2.08177 + A2 2.08376 -0.00032 0.00000 0.00037 0.00038 2.08414 + A3 2.11658 0.00102 0.00000 0.00072 0.00069 2.11728 + A4 2.10153 -0.00107 0.00000 -0.00721 -0.00725 2.09427 + A5 2.09969 -0.00217 0.00000 -0.01282 -0.01280 2.08690 + A6 2.08196 0.00324 0.00000 0.02003 0.02005 2.10201 + A7 2.06208 0.00368 0.00000 0.01685 0.01684 2.07892 + A8 2.10589 -0.00261 0.00000 -0.01308 -0.01308 2.09281 + A9 2.11521 -0.00107 0.00000 -0.00377 -0.00376 2.11145 + A10 2.11461 -0.00430 0.00000 -0.01529 -0.01525 2.09936 + A11 2.26435 0.00810 0.00000 0.03074 0.03071 2.29507 + A12 1.90423 -0.00380 0.00000 -0.01545 -0.01546 1.88876 + A13 2.11801 -0.00253 0.00000 -0.00714 -0.00713 2.11088 + A14 1.91182 -0.00195 0.00000 -0.01225 -0.01220 1.89962 + A15 2.25336 0.00447 0.00000 0.01940 0.01933 2.27269 + A16 2.05357 0.00320 0.00000 0.01208 0.01210 2.06566 + A17 2.12016 -0.00364 0.00000 -0.01843 -0.01844 2.10172 + A18 2.10946 0.00044 0.00000 0.00636 0.00634 2.11580 + A19 1.76085 0.00639 0.00000 0.03215 0.03189 1.79274 + A20 1.94467 -0.00061 0.00000 0.00712 0.00678 1.95145 + A21 1.94465 -0.00061 0.00000 0.00715 0.00680 1.95146 + A22 1.93608 -0.00083 0.00000 0.00487 0.00447 1.94055 + A23 1.93615 -0.00084 0.00000 0.00480 0.00440 1.94054 + A24 1.93524 -0.00276 0.00000 -0.04810 -0.04805 1.88719 + A25 1.96871 -0.00965 0.00000 -0.04596 -0.04580 1.92291 + A26 2.14369 0.00296 0.00000 0.01168 0.01160 2.15529 + A27 2.17078 0.00668 0.00000 0.03427 0.03419 2.20498 + A28 1.87917 0.00900 0.00000 0.04152 0.04157 1.92074 + A29 2.17903 -0.00356 0.00000 -0.01502 -0.01505 2.16398 + A30 2.22498 -0.00545 0.00000 -0.02650 -0.02653 2.19846 + D1 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 + D2 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 + D3 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 + D4 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 + D5 -3.14154 -0.00000 0.00000 -0.00007 -0.00007 3.14158 + D6 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 + D7 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 + D8 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 + D9 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 + D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D11 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 + D12 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 + D13 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 + D14 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 + D15 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 + D16 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 + D17 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 + D18 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 + D19 -3.14154 -0.00000 0.00000 -0.00004 -0.00004 -3.14158 + D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D21 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 + D22 0.00007 -0.00000 0.00000 -0.00005 -0.00005 0.00002 + D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D24 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 + D25 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 + D26 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 + D27 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 + D28 0.00010 -0.00000 0.00000 -0.00008 -0.00008 0.00002 + D29 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 + D30 -2.05582 -0.00226 0.00000 -0.02614 -0.02628 -2.08211 + D31 2.05589 0.00225 0.00000 0.02610 0.02625 2.08214 + D32 3.14153 0.00000 0.00000 0.00005 0.00005 3.14159 + D33 1.08571 -0.00226 0.00000 -0.02610 -0.02625 1.05946 + D34 -1.08576 0.00225 0.00000 0.02614 0.02628 -1.05948 + D35 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 + D36 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 + D37 2.06210 0.00237 0.00000 0.02749 0.02760 2.08969 + D38 -1.07954 0.00237 0.00000 0.02754 0.02765 -1.05189 + D39 -2.06209 -0.00238 0.00000 -0.02753 -0.02764 -2.08973 + D40 1.07946 -0.00237 0.00000 -0.02748 -0.02759 1.05187 + D41 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 + D42 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 + D43 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 + D44 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 + Item Value Threshold Converged? + Maximum Force 0.014038 0.000450 NO + RMS Force 0.003657 0.000300 NO + Maximum Displacement 0.097142 0.001800 NO + RMS Displacement 0.023059 0.001200 NO + Predicted change in Energy=-2.413972D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.960620 -0.968942 -0.624100 + 2 6 0 2.225583 -0.314923 -0.210857 + 3 6 0 2.098359 0.867325 0.510554 + 4 6 0 0.832828 1.360647 0.821908 + 5 6 0 -0.289217 0.656571 0.402491 + 6 6 0 -0.146371 -0.531943 -0.322865 + 7 6 0 1.106292 -1.028010 -0.635790 + 8 6 0 -1.525232 -1.078743 -0.644233 + 9 6 0 -2.448285 -0.051733 -0.010634 + 10 6 0 -1.727670 0.920314 0.575464 + 11 1 0 2.989635 1.400081 0.827562 + 12 1 0 0.734987 2.284673 1.385736 + 13 1 0 1.222496 -1.950069 -1.198576 + 14 1 0 -1.681113 -2.075630 -0.208019 + 15 1 0 -1.694102 -1.149484 -1.728134 + 16 1 0 -3.531705 -0.119324 -0.042569 + 17 1 0 -2.127104 1.779189 1.102161 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899700 0.000000 + 3 C 2.850846 1.390802 0.000000 + 4 C 4.159447 2.411204 1.393513 0.000000 + 5 C 4.664471 2.764818 2.399295 1.389466 0.000000 + 6 C 4.141145 2.384493 2.773328 2.418931 1.399683 + 7 C 2.854963 1.393512 2.427055 2.811645 2.421423 + 8 C 5.486987 3.852253 4.272134 3.696030 2.373749 + 9 C 6.503205 4.685553 4.667792 3.667921 2.309533 + 10 C 6.112682 4.215723 3.826947 2.609746 1.472626 + 11 H 2.943196 2.145537 1.085677 2.157175 3.388858 + 12 H 5.003014 3.395421 2.152581 1.086876 2.160204 + 13 H 2.964786 2.157655 3.409687 3.898081 3.412223 + 14 H 5.764289 4.285134 4.843732 4.380484 3.126503 + 15 H 5.764318 4.285155 4.843759 4.380507 3.126516 + 16 H 7.562735 5.763068 5.742565 4.689006 3.363603 + 17 H 6.898737 5.005518 4.363031 3.002485 2.264429 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.383174 0.000000 + 8 C 1.517737 2.632027 0.000000 + 9 C 2.372109 3.738844 1.519285 0.000000 + 10 C 2.327349 3.646155 2.350505 1.344497 0.000000 + 11 H 3.858851 3.403529 5.356750 5.690458 4.748336 + 12 H 3.410196 3.898501 4.532321 4.188301 2.929624 + 13 H 2.156791 1.086473 2.935390 4.299944 4.482164 + 14 H 2.179815 3.008342 1.099256 2.173401 3.097046 + 15 H 2.179818 3.008351 1.099255 2.173398 3.097056 + 16 H 3.421887 4.763259 2.304001 1.085996 2.171948 + 17 H 3.360853 4.621222 3.402928 2.166505 1.083800 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.485457 0.000000 + 13 H 4.295523 4.984915 0.000000 + 14 H 5.913449 5.233530 3.070491 0.000000 + 15 H 5.913480 5.233555 3.070490 1.780074 0.000000 + 16 H 6.752303 5.101365 5.224022 2.697998 2.697989 + 17 H 5.138107 2.920188 5.515485 4.095742 4.095752 + 16 17 + 16 H 0.000000 + 17 H 2.624436 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.662702 -0.219584 -0.000006 + 2 6 0 -0.801006 0.158499 0.000014 + 3 6 0 -0.375913 1.482744 0.000002 + 4 6 0 0.986148 1.777136 0.000003 + 5 6 0 1.903374 0.733434 0.000009 + 6 6 0 1.461423 -0.594645 0.000017 + 7 6 0 0.111236 -0.894919 0.000022 + 8 6 0 2.669602 -1.513248 -0.000008 + 9 6 0 3.832805 -0.535912 -0.000009 + 10 6 0 3.375992 0.728602 -0.000008 + 11 1 0 -1.111238 2.281489 -0.000008 + 12 1 0 1.316834 2.812484 -0.000005 + 13 1 0 -0.236892 -1.924108 0.000030 + 14 1 0 2.692438 -2.157965 -0.890055 + 15 1 0 2.692464 -2.157988 0.890019 + 16 1 0 4.874222 -0.843868 -0.000018 + 17 1 0 3.984789 1.625256 -0.000010 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2163883 0.4592667 0.4029053 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 680.6761898590 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 680.6669620018 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + Initial guess from the checkpoint file: "/home/rpaton/opt/midi/Gau-4105814.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999998 0.000000 -0.000000 -0.001839 Ang= 0.21 deg. + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.05008913 A.U. after 13 cycles + NFock= 13 Conv=0.38D-08 -V/T= 2.0018 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 35 -0.000234149 -0.000239433 -0.000144420 + 2 6 -0.000747006 -0.000537113 -0.000319834 + 3 6 -0.000821746 0.000807243 0.000497951 + 4 6 -0.000395978 -0.000350018 -0.000209927 + 5 6 -0.002167217 0.002441332 0.001506999 + 6 6 -0.001716225 -0.001825648 -0.001096195 + 7 6 -0.000857624 -0.000904777 -0.000544342 + 8 6 0.000345430 -0.000271147 -0.000170053 + 9 6 0.004953662 0.002908772 0.001731634 + 10 6 -0.000680628 -0.000013702 -0.000004178 + 11 1 -0.000232303 0.000149744 0.000093249 + 12 1 -0.000064899 0.000289707 0.000177101 + 13 1 0.000512971 -0.000098085 -0.000063835 + 14 1 0.000260594 -0.001296772 -0.001189142 + 15 1 0.000265831 -0.001649766 -0.000610969 + 16 1 0.001543172 -0.000276816 -0.000181804 + 17 1 0.000036116 0.000866480 0.000527766 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004953662 RMS 0.001190274 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003872782 RMS 0.001045366 + Search for a local minimum. + Step number 2 out of a maximum of 102 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -1.96D-03 DEPred=-2.41D-03 R= 8.12D-01 + TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6287D-01 + Trust test= 8.12D-01 RLast= 1.54D-01 DXMaxT set to 4.63D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00990 0.01417 0.01633 0.01856 0.01926 + Eigenvalues --- 0.02057 0.02088 0.02094 0.02209 0.02216 + Eigenvalues --- 0.02222 0.02254 0.05287 0.06889 0.08502 + Eigenvalues --- 0.09473 0.15791 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16046 0.18607 0.22267 0.23418 0.23949 + Eigenvalues --- 0.24647 0.24930 0.26173 0.30063 0.32059 + Eigenvalues --- 0.34078 0.34392 0.35131 0.35379 0.35437 + Eigenvalues --- 0.35898 0.36069 0.37897 0.40076 0.42668 + Eigenvalues --- 0.45681 0.46188 0.47302 0.48756 0.54330 + RFO step: Lambda=-1.98167458D-04 EMin= 9.90247154D-03 + Quartic linear search produced a step of -0.13826. + Iteration 1 RMS(Cart)= 0.00563259 RMS(Int)= 0.00002187 + Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00001756 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.58991 -0.00010 -0.00188 0.00195 0.00007 3.58998 + R2 2.62823 0.00135 0.00376 -0.00241 0.00135 2.62959 + R3 2.63336 -0.00055 0.00074 -0.00201 -0.00127 2.63208 + R4 2.63336 -0.00082 0.00138 -0.00347 -0.00208 2.63127 + R5 2.05163 -0.00009 0.00040 -0.00073 -0.00033 2.05130 + R6 2.62571 -0.00136 -0.00157 -0.00037 -0.00194 2.62377 + R7 2.05390 0.00035 -0.00053 0.00152 0.00099 2.05489 + R8 2.64502 0.00335 0.00052 0.00638 0.00690 2.65192 + R9 2.78286 -0.00321 -0.00529 -0.00043 -0.00571 2.77715 + R10 2.61382 -0.00093 0.00045 -0.00212 -0.00167 2.61215 + R11 2.86811 -0.00276 -0.00524 -0.00018 -0.00542 2.86269 + R12 2.05314 0.00017 -0.00049 0.00104 0.00055 2.05369 + R13 2.87103 0.00115 -0.00236 0.00563 0.00327 2.87430 + R14 2.07729 0.00067 -0.00146 0.00355 0.00209 2.07938 + R15 2.07729 0.00067 -0.00146 0.00355 0.00209 2.07938 + R16 2.54073 -0.00201 -0.00041 -0.00290 -0.00331 2.53742 + R17 2.05224 -0.00152 -0.00130 -0.00196 -0.00327 2.04897 + R18 2.04809 0.00093 -0.00154 0.00418 0.00265 2.05073 + A1 2.08177 0.00027 0.00015 0.00077 0.00092 2.08269 + A2 2.08414 -0.00098 -0.00005 -0.00325 -0.00331 2.08083 + A3 2.11728 0.00071 -0.00010 0.00248 0.00239 2.11967 + A4 2.09427 0.00035 0.00100 -0.00024 0.00077 2.09504 + A5 2.08690 0.00011 0.00177 -0.00124 0.00053 2.08743 + A6 2.10201 -0.00047 -0.00277 0.00148 -0.00130 2.10072 + A7 2.07892 -0.00053 -0.00233 0.00102 -0.00131 2.07762 + A8 2.09281 0.00030 0.00181 -0.00113 0.00068 2.09349 + A9 2.11145 0.00023 0.00052 0.00011 0.00063 2.11208 + A10 2.09936 0.00020 0.00211 -0.00187 0.00023 2.09959 + A11 2.29507 -0.00072 -0.00425 0.00212 -0.00212 2.29295 + A12 1.88876 0.00052 0.00214 -0.00024 0.00189 1.89065 + A13 2.11088 0.00019 0.00099 -0.00045 0.00053 2.11141 + A14 1.89962 0.00092 0.00169 0.00198 0.00365 1.90327 + A15 2.27269 -0.00111 -0.00267 -0.00153 -0.00418 2.26850 + A16 2.06566 -0.00093 -0.00167 -0.00094 -0.00261 2.06305 + A17 2.10172 -0.00005 0.00255 -0.00449 -0.00194 2.09978 + A18 2.11580 0.00098 -0.00088 0.00543 0.00455 2.12035 + A19 1.79274 -0.00309 -0.00441 -0.00510 -0.00946 1.78328 + A20 1.95145 0.00071 -0.00094 0.00228 0.00142 1.95287 + A21 1.95146 0.00071 -0.00094 0.00229 0.00142 1.95288 + A22 1.94055 0.00159 -0.00062 0.01060 0.01003 1.95058 + A23 1.94054 0.00159 -0.00061 0.01060 0.01004 1.95058 + A24 1.88719 -0.00143 0.00664 -0.01898 -0.01238 1.87481 + A25 1.92291 0.00387 0.00633 0.00548 0.01178 1.93470 + A26 2.15529 -0.00239 -0.00160 -0.00717 -0.00876 2.14654 + A27 2.20498 -0.00149 -0.00473 0.00169 -0.00303 2.20195 + A28 1.92074 -0.00223 -0.00575 -0.00211 -0.00787 1.91288 + A29 2.16398 0.00070 0.00208 -0.00016 0.00193 2.16591 + A30 2.19846 0.00153 0.00367 0.00227 0.00594 2.20440 + D1 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D2 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 + D3 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 + D5 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 + D6 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 + D7 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D8 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 + D9 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 + D10 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D11 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 + D12 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D14 3.14157 0.00000 -0.00000 0.00002 0.00001 3.14159 + D15 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 + D16 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 + D17 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 + D18 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 + D19 -3.14158 -0.00000 0.00001 -0.00001 -0.00001 -3.14159 + D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D21 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 + D22 0.00002 -0.00000 0.00001 -0.00002 -0.00002 0.00001 + D23 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 + D24 -3.14159 -0.00000 0.00001 -0.00001 -0.00001 -3.14159 + D25 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 + D26 -3.14159 0.00000 0.00001 -0.00000 0.00000 -3.14159 + D27 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 + D28 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00001 + D29 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 + D30 -2.08211 -0.00042 0.00363 -0.01065 -0.00700 -2.08910 + D31 2.08214 0.00042 -0.00363 0.01061 0.00696 2.08910 + D32 3.14159 -0.00000 -0.00001 0.00001 -0.00000 3.14159 + D33 1.05946 -0.00041 0.00363 -0.01063 -0.00698 1.05249 + D34 -1.05948 0.00042 -0.00363 0.01064 0.00698 -1.05250 + D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 + D36 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D37 2.08969 -0.00017 -0.00382 0.00487 0.00102 2.09071 + D38 -1.05189 -0.00017 -0.00382 0.00486 0.00100 -1.05089 + D39 -2.08973 0.00017 0.00382 -0.00483 -0.00098 -2.09070 + D40 1.05187 0.00017 0.00381 -0.00484 -0.00099 1.05088 + D41 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 + D42 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 + D43 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 + D44 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.003873 0.000450 NO + RMS Force 0.001045 0.000300 NO + Maximum Displacement 0.020097 0.001800 NO + RMS Displacement 0.005628 0.001200 NO + Predicted change in Energy=-1.505231D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.953400 -0.971981 -0.625910 + 2 6 0 2.219807 -0.315138 -0.210928 + 3 6 0 2.093888 0.867836 0.510901 + 4 6 0 0.830382 1.362663 0.823161 + 5 6 0 -0.291200 0.659533 0.404323 + 6 6 0 -0.148928 -0.532171 -0.322967 + 7 6 0 1.102224 -1.029219 -0.636474 + 8 6 0 -1.523297 -1.081410 -0.645882 + 9 6 0 -2.439548 -0.048111 -0.008495 + 10 6 0 -1.725889 0.925893 0.578846 + 11 1 0 2.985302 1.400163 0.827635 + 12 1 0 0.733663 2.287233 1.387302 + 13 1 0 1.222068 -1.951177 -1.199226 + 14 1 0 -1.676338 -2.082720 -0.216050 + 15 1 0 -1.689268 -1.159802 -1.730827 + 16 1 0 -3.521070 -0.117693 -0.041661 + 17 1 0 -2.125194 1.786099 1.106351 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899735 0.000000 + 3 C 2.852201 1.391517 0.000000 + 4 C 4.159761 2.411402 1.392410 0.000000 + 5 C 4.662600 2.762911 2.396537 1.388439 0.000000 + 6 C 4.136943 2.381295 2.772287 2.421374 1.403335 + 7 C 2.851770 1.392837 2.428721 2.815232 2.424206 + 8 C 5.477826 3.845412 4.268693 3.697484 2.377368 + 9 C 6.488799 4.671389 4.654113 3.657099 2.299256 + 10 C 6.108002 4.210989 3.820822 2.604800 1.469605 + 11 H 2.945688 2.146358 1.085501 2.155250 3.385733 + 12 H 5.004219 3.396366 2.152436 1.087400 2.160092 + 13 H 2.957649 2.156117 3.410489 3.901923 3.417185 + 14 H 5.752884 4.278355 4.842400 4.385689 3.134234 + 15 H 5.752896 4.278367 4.842409 4.385695 3.134237 + 16 H 7.545784 5.746766 5.727508 4.677019 3.351872 + 17 H 6.896160 5.002945 4.358717 2.999154 2.263963 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382290 0.000000 + 8 C 1.514870 2.626057 0.000000 + 9 C 2.362233 3.728415 1.521015 0.000000 + 10 C 2.329383 3.646600 2.360142 1.342744 0.000000 + 11 H 3.857615 3.404629 5.353217 5.676760 4.741534 + 12 H 3.413653 3.902610 4.536019 4.179874 2.925106 + 13 H 2.158944 1.086765 2.932527 4.294989 4.486594 + 14 H 2.179132 3.001171 1.100362 2.182934 3.112245 + 15 H 2.179137 3.001181 1.100362 2.182935 3.112242 + 16 H 3.409145 4.749688 2.298898 1.084266 2.167205 + 17 H 3.364959 4.623817 3.413973 2.169338 1.085201 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.483948 0.000000 + 13 H 4.295188 4.989267 0.000000 + 14 H 5.911907 5.241692 3.063445 0.000000 + 15 H 5.911916 5.241696 3.063454 1.773835 0.000000 + 16 H 6.737391 5.091990 5.215264 2.700885 2.700884 + 17 H 5.132620 2.916012 5.521511 4.113147 4.113143 + 16 17 + 16 H 0.000000 + 17 H 2.625039 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659654 -0.218301 -0.000001 + 2 6 0 -0.797926 0.159801 -0.000001 + 3 6 0 -0.371410 1.484340 -0.000000 + 4 6 0 0.989616 1.778305 0.000001 + 5 6 0 1.904650 0.734047 0.000003 + 6 6 0 1.459923 -0.596956 0.000004 + 7 6 0 0.110394 -0.896111 0.000003 + 8 6 0 2.661341 -1.519683 0.000002 + 9 6 0 3.821367 -0.535902 -0.000007 + 10 6 0 3.374251 0.730212 0.000001 + 11 1 0 -1.105465 2.284012 -0.000002 + 12 1 0 1.321309 2.813882 0.000001 + 13 1 0 -0.243216 -1.923739 0.000006 + 14 1 0 2.678608 -2.170740 -0.886917 + 15 1 0 2.678620 -2.170741 0.886919 + 16 1 0 4.859835 -0.847703 -0.000012 + 17 1 0 3.984963 1.627258 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2055353 0.4606432 0.4037854 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0105067512 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0012733083 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + Initial guess from the checkpoint file: "/home/rpaton/opt/midi/Gau-4105814.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000000 0.000000 0.000447 Ang= 0.05 deg. + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.05023946 A.U. after 11 cycles + NFock= 11 Conv=0.83D-08 -V/T= 2.0018 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 35 0.000037627 -0.000089672 -0.000054899 + 2 6 0.000377190 0.000229389 0.000136113 + 3 6 0.000392382 -0.000067964 -0.000044470 + 4 6 -0.000675690 -0.000104902 -0.000058540 + 5 6 -0.000062485 0.000518216 0.000316336 + 6 6 -0.000237270 -0.000414123 -0.000250787 + 7 6 -0.000594825 -0.000333028 -0.000197910 + 8 6 0.000334188 0.001154909 0.000702588 + 9 6 0.000342097 0.000019523 0.000007816 + 10 6 0.000134855 -0.000441373 -0.000269460 + 11 1 0.000021620 0.000055494 0.000033633 + 12 1 -0.000063839 -0.000023872 -0.000013921 + 13 1 0.000072002 0.000076575 0.000046217 + 14 1 -0.000116692 -0.000024913 -0.000201149 + 15 1 -0.000114077 -0.000190763 0.000071089 + 16 1 0.000017915 -0.000139699 -0.000085288 + 17 1 0.000135002 -0.000223798 -0.000137368 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001154909 RMS 0.000300747 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000707655 RMS 0.000162668 + Search for a local minimum. + Step number 3 out of a maximum of 102 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.50D-04 DEPred=-1.51D-04 R= 9.99D-01 + TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 7.7845D-01 1.0561D-01 + Trust test= 9.99D-01 RLast= 3.52D-02 DXMaxT set to 4.63D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00991 0.01420 0.01634 0.01858 0.01926 + Eigenvalues --- 0.02057 0.02088 0.02094 0.02209 0.02216 + Eigenvalues --- 0.02222 0.02256 0.05299 0.06573 0.08529 + Eigenvalues --- 0.09417 0.15624 0.16000 0.16000 0.16007 + Eigenvalues --- 0.16024 0.18599 0.22293 0.23446 0.23964 + Eigenvalues --- 0.24659 0.24933 0.26988 0.30982 0.32071 + Eigenvalues --- 0.34246 0.34392 0.35139 0.35404 0.35448 + Eigenvalues --- 0.35985 0.36377 0.37484 0.40317 0.42680 + Eigenvalues --- 0.44760 0.46998 0.47349 0.48097 0.53799 + RFO step: Lambda=-8.41370033D-06 EMin= 9.91448109D-03 + Quartic linear search produced a step of 0.00003. + Iteration 1 RMS(Cart)= 0.00070401 RMS(Int)= 0.00000055 + Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000028 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.58998 0.00008 0.00000 0.00043 0.00043 3.59041 + R2 2.62959 0.00013 0.00000 0.00036 0.00036 2.62995 + R3 2.63208 0.00049 -0.00000 0.00105 0.00105 2.63313 + R4 2.63127 0.00046 -0.00000 0.00094 0.00094 2.63221 + R5 2.05130 0.00006 -0.00000 0.00014 0.00014 2.05144 + R6 2.62377 -0.00041 -0.00000 -0.00094 -0.00094 2.62283 + R7 2.05489 -0.00002 0.00000 -0.00002 -0.00002 2.05487 + R8 2.65192 0.00006 0.00000 0.00035 0.00035 2.65227 + R9 2.77715 -0.00039 -0.00000 -0.00108 -0.00108 2.77607 + R10 2.61215 -0.00012 -0.00000 -0.00032 -0.00032 2.61183 + R11 2.86269 -0.00053 -0.00000 -0.00178 -0.00178 2.86090 + R12 2.05369 -0.00008 0.00000 -0.00021 -0.00021 2.05348 + R13 2.87430 -0.00071 0.00000 -0.00225 -0.00225 2.87205 + R14 2.07938 -0.00004 0.00000 -0.00004 -0.00004 2.07935 + R15 2.07938 -0.00004 0.00000 -0.00003 -0.00003 2.07935 + R16 2.53742 -0.00049 -0.00000 -0.00097 -0.00097 2.53644 + R17 2.04897 -0.00001 -0.00000 -0.00011 -0.00011 2.04886 + R18 2.05073 -0.00029 0.00000 -0.00072 -0.00072 2.05002 + A1 2.08269 0.00018 0.00000 0.00064 0.00064 2.08333 + A2 2.08083 -0.00010 -0.00000 -0.00060 -0.00060 2.08023 + A3 2.11967 -0.00008 0.00000 -0.00004 -0.00004 2.11963 + A4 2.09504 -0.00011 0.00000 -0.00032 -0.00032 2.09472 + A5 2.08743 0.00010 0.00000 0.00045 0.00045 2.08787 + A6 2.10072 0.00001 -0.00000 -0.00012 -0.00012 2.10060 + A7 2.07762 0.00007 -0.00000 0.00022 0.00022 2.07784 + A8 2.09349 0.00004 0.00000 0.00032 0.00032 2.09381 + A9 2.11208 -0.00010 0.00000 -0.00054 -0.00054 2.11154 + A10 2.09959 0.00009 0.00000 0.00011 0.00011 2.09970 + A11 2.29295 0.00006 -0.00000 0.00029 0.00029 2.29323 + A12 1.89065 -0.00015 0.00000 -0.00040 -0.00040 1.89025 + A13 2.11141 0.00009 0.00000 0.00026 0.00026 2.11167 + A14 1.90327 -0.00019 0.00000 -0.00067 -0.00067 1.90260 + A15 2.26850 0.00010 -0.00000 0.00041 0.00041 2.26891 + A16 2.06305 -0.00005 -0.00000 -0.00024 -0.00024 2.06281 + A17 2.09978 -0.00006 -0.00000 -0.00053 -0.00053 2.09925 + A18 2.12035 0.00011 0.00000 0.00077 0.00077 2.12112 + A19 1.78328 0.00027 -0.00000 0.00112 0.00111 1.78439 + A20 1.95287 0.00002 0.00000 0.00094 0.00094 1.95381 + A21 1.95288 0.00002 0.00000 0.00093 0.00093 1.95381 + A22 1.95058 -0.00008 0.00000 0.00001 0.00001 1.95058 + A23 1.95058 -0.00008 0.00000 0.00000 0.00000 1.95058 + A24 1.87481 -0.00012 -0.00000 -0.00275 -0.00275 1.87206 + A25 1.93470 -0.00010 0.00000 -0.00051 -0.00051 1.93419 + A26 2.14654 -0.00012 -0.00000 -0.00092 -0.00092 2.14562 + A27 2.20195 0.00022 -0.00000 0.00143 0.00143 2.20338 + A28 1.91288 0.00017 -0.00000 0.00047 0.00047 1.91335 + A29 2.16591 -0.00011 0.00000 -0.00046 -0.00046 2.16545 + A30 2.20440 -0.00006 0.00000 -0.00001 -0.00001 2.20439 + D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D5 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D10 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D11 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 + D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 + D19 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D20 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D21 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 + D22 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + D23 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D24 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D25 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D26 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D27 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 + D28 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + D29 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 + D30 -2.08910 -0.00007 -0.00000 -0.00110 -0.00110 -2.09021 + D31 2.08910 0.00007 0.00000 0.00111 0.00111 2.09021 + D32 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D33 1.05249 -0.00007 -0.00000 -0.00110 -0.00110 1.05138 + D34 -1.05250 0.00007 0.00000 0.00111 0.00111 -1.05138 + D35 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 + D36 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D37 2.09071 0.00014 0.00000 0.00175 0.00175 2.09246 + D38 -1.05089 0.00014 0.00000 0.00176 0.00176 -1.04913 + D39 -2.09070 -0.00014 -0.00000 -0.00177 -0.00177 -2.09247 + D40 1.05088 -0.00014 -0.00000 -0.00176 -0.00176 1.04912 + D41 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 + D42 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D43 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + Item Value Threshold Converged? + Maximum Force 0.000708 0.000450 NO + RMS Force 0.000163 0.000300 YES + Maximum Displacement 0.002340 0.001800 NO + RMS Displacement 0.000704 0.001200 YES + Predicted change in Energy=-4.207304D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.953240 -0.973005 -0.626537 + 2 6 0 2.219956 -0.315097 -0.210910 + 3 6 0 2.094053 0.868041 0.511023 + 4 6 0 0.829920 1.362720 0.823200 + 5 6 0 -0.291194 0.659764 0.404467 + 6 6 0 -0.148950 -0.532101 -0.322922 + 7 6 0 1.101874 -1.029406 -0.636585 + 8 6 0 -1.522912 -1.080172 -0.645127 + 9 6 0 -2.438941 -0.047994 -0.008439 + 10 6 0 -1.725441 0.925568 0.578649 + 11 1 0 2.985266 1.400726 0.827976 + 12 1 0 0.732529 2.287224 1.387309 + 13 1 0 1.222214 -1.951222 -1.199251 + 14 1 0 -1.676944 -2.081860 -0.216581 + 15 1 0 -1.689852 -1.159895 -1.729807 + 16 1 0 -3.520305 -0.118795 -0.042356 + 17 1 0 -2.124512 1.785504 1.105992 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853080 1.391708 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387941 0.000000 + 6 C 4.136972 2.381459 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844859 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210559 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385791 + 12 H 5.005761 3.396883 2.153068 1.087388 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134088 + 15 H 5.752966 4.278706 4.842703 4.385280 3.134091 + 16 H 7.544853 5.746088 5.727223 4.676380 3.351561 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382120 0.000000 + 8 C 1.513926 2.625291 0.000000 + 9 C 2.361635 3.727614 1.519826 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405533 5.352435 5.676302 4.741172 + 12 H 3.413281 3.902896 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486147 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178952 3.000982 1.100344 2.181871 3.111172 + 16 H 3.408163 4.748353 2.297206 1.084210 2.167458 + 17 H 3.363917 4.622755 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484664 0.000000 + 13 H 4.295761 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091116 5.214181 2.698510 2.698506 + 17 H 5.131782 2.914369 5.520674 4.111693 4.111698 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 -0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058651 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346401175 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254053021 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + Initial guess from the checkpoint file: "/home/rpaton/opt/midi/Gau-4105814.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000049 Ang= -0.01 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RwB97XD) = -2907.05024433 A.U. after 10 cycles + NFock= 10 Conv=0.26D-08 -V/T= 2.0018 + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 35 -0.000044527 -0.000005285 -0.000002891 + 2 6 0.000124035 0.000206473 0.000124979 + 3 6 0.000132965 -0.000152792 -0.000094395 + 4 6 -0.000165853 -0.000027737 -0.000015473 + 5 6 0.000049215 0.000187930 0.000114592 + 6 6 -0.000010091 -0.000293992 -0.000178702 + 7 6 -0.000195228 -0.000015898 -0.000008173 + 8 6 0.000100596 0.000320301 0.000193508 + 9 6 -0.000047076 -0.000171854 -0.000103169 + 10 6 0.000094518 0.000069832 0.000040804 + 11 1 -0.000010882 0.000002979 0.000001878 + 12 1 0.000016594 -0.000002728 -0.000001771 + 13 1 0.000021105 0.000013449 0.000008022 + 14 1 -0.000032286 -0.000051078 -0.000031027 + 15 1 -0.000032108 -0.000051474 -0.000031058 + 16 1 -0.000019292 -0.000025239 -0.000015190 + 17 1 0.000018317 -0.000002889 -0.000001935 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000320301 RMS 0.000106813 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000155717 RMS 0.000043491 + Search for a local minimum. + Step number 4 out of a maximum of 102 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 3 4 + DE= -4.87D-06 DEPred=-4.21D-06 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 7.01D-03 DXNew= 7.7845D-01 2.1033D-02 + Trust test= 1.16D+00 RLast= 7.01D-03 DXMaxT set to 4.63D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00991 0.01421 0.01634 0.01858 0.01926 + Eigenvalues --- 0.02057 0.02088 0.02094 0.02209 0.02216 + Eigenvalues --- 0.02222 0.02256 0.05286 0.05908 0.08503 + Eigenvalues --- 0.09431 0.15288 0.15977 0.16000 0.16011 + Eigenvalues --- 0.16085 0.18680 0.22251 0.23429 0.23937 + Eigenvalues --- 0.24340 0.24784 0.26780 0.28448 0.32022 + Eigenvalues --- 0.34354 0.34392 0.35150 0.35401 0.35433 + Eigenvalues --- 0.35938 0.36346 0.37801 0.40722 0.42712 + Eigenvalues --- 0.43555 0.46412 0.47451 0.48189 0.57907 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-7.62793734D-07. + DidBck=F Rises=F RFO-DIIS coefs: 1.31432 -0.31432 + Iteration 1 RMS(Cart)= 0.00020219 RMS(Int)= 0.00000014 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.59041 -0.00004 0.00014 -0.00035 -0.00022 3.59020 + R2 2.62995 -0.00016 0.00011 -0.00052 -0.00040 2.62954 + R3 2.63313 0.00014 0.00033 0.00007 0.00040 2.63353 + R4 2.63221 0.00009 0.00030 -0.00003 0.00027 2.63249 + R5 2.05144 -0.00001 0.00004 -0.00006 -0.00002 2.05142 + R6 2.62283 -0.00008 -0.00030 0.00003 -0.00026 2.62257 + R7 2.05487 -0.00000 -0.00001 0.00001 -0.00000 2.05486 + R8 2.65227 0.00014 0.00011 0.00037 0.00048 2.65275 + R9 2.77607 -0.00003 -0.00034 0.00021 -0.00013 2.77594 + R10 2.61183 -0.00009 -0.00010 -0.00017 -0.00027 2.61155 + R11 2.86090 -0.00011 -0.00056 -0.00003 -0.00059 2.86032 + R12 2.05348 -0.00001 -0.00007 0.00001 -0.00005 2.05343 + R13 2.87205 -0.00012 -0.00071 0.00011 -0.00060 2.87145 + R14 2.07935 0.00004 -0.00001 0.00018 0.00016 2.07951 + R15 2.07935 0.00004 -0.00001 0.00018 0.00017 2.07951 + R16 2.53644 0.00013 -0.00031 0.00051 0.00021 2.53665 + R17 2.04886 0.00002 -0.00003 0.00007 0.00004 2.04890 + R18 2.05002 -0.00001 -0.00023 0.00018 -0.00004 2.04997 + A1 2.08333 0.00003 0.00020 -0.00001 0.00019 2.08351 + A2 2.08023 -0.00005 -0.00019 -0.00010 -0.00029 2.07994 + A3 2.11963 0.00002 -0.00001 0.00012 0.00010 2.11974 + A4 2.09472 -0.00002 -0.00010 -0.00003 -0.00013 2.09459 + A5 2.08787 0.00002 0.00014 0.00003 0.00017 2.08805 + A6 2.10060 -0.00000 -0.00004 -0.00000 -0.00004 2.10055 + A7 2.07784 0.00002 0.00007 0.00004 0.00011 2.07795 + A8 2.09381 -0.00002 0.00010 -0.00024 -0.00014 2.09367 + A9 2.11154 0.00001 -0.00017 0.00020 0.00003 2.11157 + A10 2.09970 0.00001 0.00004 -0.00000 0.00003 2.09973 + A11 2.29323 0.00002 0.00009 -0.00002 0.00007 2.29330 + A12 1.89025 -0.00003 -0.00013 0.00002 -0.00010 1.89015 + A13 2.11167 -0.00005 0.00008 -0.00026 -0.00018 2.11149 + A14 1.90260 -0.00003 -0.00021 0.00000 -0.00021 1.90239 + A15 2.26891 0.00008 0.00013 0.00026 0.00039 2.26931 + A16 2.06281 0.00002 -0.00007 0.00014 0.00006 2.06288 + A17 2.09925 -0.00004 -0.00017 -0.00013 -0.00030 2.09895 + A18 2.12112 0.00002 0.00024 -0.00001 0.00024 2.12136 + A19 1.78439 0.00009 0.00035 0.00011 0.00046 1.78485 + A20 1.95381 -0.00001 0.00030 -0.00002 0.00028 1.95409 + A21 1.95381 -0.00001 0.00029 -0.00001 0.00028 1.95409 + A22 1.95058 -0.00002 0.00000 0.00004 0.00004 1.95062 + A23 1.95058 -0.00002 0.00000 0.00005 0.00004 1.95063 + A24 1.87206 -0.00003 -0.00086 -0.00014 -0.00101 1.87105 + A25 1.93419 -0.00003 -0.00016 -0.00001 -0.00017 1.93402 + A26 2.14562 -0.00002 -0.00029 0.00003 -0.00026 2.14536 + A27 2.20338 0.00005 0.00045 -0.00003 0.00042 2.20380 + A28 1.91335 -0.00000 0.00015 -0.00012 0.00002 1.91337 + A29 2.16545 -0.00001 -0.00015 -0.00000 -0.00015 2.16530 + A30 2.20439 0.00002 -0.00000 0.00013 0.00013 2.20451 + D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D5 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D8 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D10 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 + D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D12 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + D13 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 + D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D20 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D21 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 + D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D23 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 + D24 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D25 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 + D27 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 + D28 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + D29 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 + D30 -2.09021 -0.00002 -0.00035 -0.00011 -0.00046 -2.09066 + D31 2.09021 0.00002 0.00035 0.00010 0.00045 2.09066 + D32 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D33 1.05138 -0.00002 -0.00035 -0.00011 -0.00045 1.05093 + D34 -1.05138 0.00002 0.00035 0.00010 0.00045 -1.05093 + D35 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 + D36 3.14159 0.00000 -0.00000 0.00001 0.00000 -3.14159 + D37 2.09246 0.00003 0.00055 0.00008 0.00063 2.09309 + D38 -1.04913 0.00003 0.00055 0.00007 0.00062 -1.04851 + D39 -2.09247 -0.00003 -0.00056 -0.00004 -0.00060 -2.09307 + D40 1.04912 -0.00003 -0.00055 -0.00006 -0.00061 1.04851 + D41 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 + D42 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D43 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 + D44 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000156 0.000450 YES + RMS Force 0.000043 0.000300 YES + Maximum Displacement 0.000834 0.001800 YES + RMS Displacement 0.000202 0.001200 YES + Predicted change in Energy=-3.814072D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.9 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3917 -DE/DX = -0.0002 ! + ! R3 R(2,7) 1.3934 -DE/DX = 0.0001 ! + ! R4 R(3,4) 1.3929 -DE/DX = 0.0001 ! + ! R5 R(3,11) 1.0856 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.3879 -DE/DX = -0.0001 ! + ! R7 R(4,12) 1.0874 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.4035 -DE/DX = 0.0001 ! + ! R9 R(5,10) 1.469 -DE/DX = 0.0 ! + ! R10 R(6,7) 1.3821 -DE/DX = -0.0001 ! + ! R11 R(6,8) 1.5139 -DE/DX = -0.0001 ! + ! R12 R(7,13) 1.0867 -DE/DX = 0.0 ! + ! R13 R(8,9) 1.5198 -DE/DX = -0.0001 ! + ! R14 R(8,14) 1.1003 -DE/DX = 0.0 ! + ! R15 R(8,15) 1.1003 -DE/DX = 0.0 ! + ! R16 R(9,10) 1.3422 -DE/DX = 0.0001 ! + ! R17 R(9,16) 1.0842 -DE/DX = 0.0 ! + ! R18 R(10,17) 1.0848 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.3659 -DE/DX = 0.0 ! + ! A2 A(1,2,7) 119.1882 -DE/DX = 0.0 ! + ! A3 A(3,2,7) 121.4459 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 120.0185 -DE/DX = 0.0 ! + ! A5 A(2,3,11) 119.6263 -DE/DX = 0.0 ! + ! A6 A(4,3,11) 120.3552 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 119.0512 -DE/DX = 0.0 ! + ! A8 A(3,4,12) 119.9665 -DE/DX = 0.0 ! + ! A9 A(5,4,12) 120.9822 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 120.3039 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 131.3926 -DE/DX = 0.0 ! + ! A12 A(6,5,10) 108.3035 -DE/DX = 0.0 ! + ! A13 A(5,6,7) 120.99 -DE/DX = -0.0001 ! + ! A14 A(5,6,8) 109.0108 -DE/DX = 0.0 ! + ! A15 A(7,6,8) 129.9992 -DE/DX = 0.0001 ! + ! A16 A(2,7,6) 118.1905 -DE/DX = 0.0 ! + ! A17 A(2,7,13) 120.2781 -DE/DX = 0.0 ! + ! A18 A(6,7,13) 121.5314 -DE/DX = 0.0 ! + ! A19 A(6,8,9) 102.2382 -DE/DX = 0.0001 ! + ! A20 A(6,8,14) 111.945 -DE/DX = 0.0 ! + ! A21 A(6,8,15) 111.945 -DE/DX = 0.0 ! + ! A22 A(9,8,14) 111.7603 -DE/DX = 0.0 ! + ! A23 A(9,8,15) 111.7601 -DE/DX = 0.0 ! + ! A24 A(14,8,15) 107.2611 -DE/DX = 0.0 ! + ! A25 A(8,9,10) 110.8208 -DE/DX = 0.0 ! + ! A26 A(8,9,16) 122.9348 -DE/DX = 0.0 ! + ! A27 A(10,9,16) 126.2444 -DE/DX = 0.0 ! + ! A28 A(5,10,9) 109.6266 -DE/DX = 0.0 ! + ! A29 A(5,10,17) 124.0713 -DE/DX = 0.0 ! + ! A30 A(9,10,17) 126.3021 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D2 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! + ! D3 D(7,2,3,4) -0.0001 -DE/DX = 0.0 ! + ! D4 D(7,2,3,11) -180.0001 -DE/DX = 0.0 ! + ! D5 D(1,2,7,6) -180.0001 -DE/DX = 0.0 ! + ! D6 D(1,2,7,13) -0.0001 -DE/DX = 0.0 ! + ! D7 D(3,2,7,6) 0.0001 -DE/DX = 0.0 ! + ! D8 D(3,2,7,13) 180.0001 -DE/DX = 0.0 ! + ! D9 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! + ! D10 D(2,3,4,12) -180.0 -DE/DX = 0.0 ! + ! D11 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D12 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! + ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D14 D(3,4,5,10) -180.0002 -DE/DX = 0.0 ! + ! D15 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D16 D(12,4,5,10) -0.0001 -DE/DX = 0.0 ! + ! D17 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! + ! D18 D(4,5,6,8) -180.0002 -DE/DX = 0.0 ! + ! D19 D(10,5,6,7) 180.0001 -DE/DX = 0.0 ! + ! D20 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! + ! D21 D(4,5,10,9) -180.0001 -DE/DX = 0.0 ! + ! D22 D(4,5,10,17) 0.0002 -DE/DX = 0.0 ! + ! D23 D(6,5,10,9) -0.0003 -DE/DX = 0.0 ! + ! D24 D(6,5,10,17) -180.0 -DE/DX = 0.0 ! + ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! + ! D26 D(5,6,7,13) -180.0 -DE/DX = 0.0 ! + ! D27 D(8,6,7,2) 180.0002 -DE/DX = 0.0 ! + ! D28 D(8,6,7,13) 0.0002 -DE/DX = 0.0 ! + ! D29 D(5,6,8,9) 0.0003 -DE/DX = 0.0 ! + ! D30 D(5,6,8,14) -119.7599 -DE/DX = 0.0 ! + ! D31 D(5,6,8,15) 119.7604 -DE/DX = 0.0 ! + ! D32 D(7,6,8,9) 180.0001 -DE/DX = 0.0 ! + ! D33 D(7,6,8,14) 60.2399 -DE/DX = 0.0 ! + ! D34 D(7,6,8,15) -60.2398 -DE/DX = 0.0 ! + ! D35 D(6,8,9,10) -0.0005 -DE/DX = 0.0 ! + ! D36 D(6,8,9,16) -180.0002 -DE/DX = 0.0 ! + ! D37 D(14,8,9,10) 119.889 -DE/DX = 0.0 ! + ! D38 D(14,8,9,16) -60.1107 -DE/DX = 0.0 ! + ! D39 D(15,8,9,10) -119.8899 -DE/DX = 0.0 ! + ! D40 D(15,8,9,16) 60.1104 -DE/DX = 0.0 ! + ! D41 D(8,9,10,5) 0.0005 -DE/DX = 0.0 ! + ! D42 D(8,9,10,17) 180.0002 -DE/DX = 0.0 ! + ! D43 D(16,9,10,5) 180.0001 -DE/DX = 0.0 ! + ! D44 D(16,9,10,17) -0.0002 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.953240 -0.973005 -0.626537 + 2 6 0 2.219956 -0.315097 -0.210910 + 3 6 0 2.094053 0.868041 0.511023 + 4 6 0 0.829920 1.362720 0.823200 + 5 6 0 -0.291194 0.659764 0.404467 + 6 6 0 -0.148950 -0.532101 -0.322922 + 7 6 0 1.101874 -1.029406 -0.636585 + 8 6 0 -1.522912 -1.080172 -0.645127 + 9 6 0 -2.438941 -0.047994 -0.008439 + 10 6 0 -1.725441 0.925568 0.578649 + 11 1 0 2.985266 1.400726 0.827976 + 12 1 0 0.732529 2.287224 1.387309 + 13 1 0 1.222214 -1.951222 -1.199251 + 14 1 0 -1.676944 -2.081860 -0.216581 + 15 1 0 -1.689852 -1.159895 -1.729807 + 16 1 0 -3.520305 -0.118795 -0.042356 + 17 1 0 -2.124512 1.785504 1.105992 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853080 1.391708 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387941 0.000000 + 6 C 4.136972 2.381459 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844859 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210559 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385791 + 12 H 5.005761 3.396883 2.153068 1.087388 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134088 + 15 H 5.752966 4.278706 4.842703 4.385280 3.134091 + 16 H 7.544853 5.746088 5.727223 4.676380 3.351561 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382120 0.000000 + 8 C 1.513926 2.625291 0.000000 + 9 C 2.361635 3.727614 1.519826 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405533 5.352435 5.676302 4.741172 + 12 H 3.413281 3.902896 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486147 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178952 3.000982 1.100344 2.181871 3.111172 + 16 H 3.408163 4.748353 2.297206 1.084210 2.167458 + 17 H 3.363917 4.622755 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484664 0.000000 + 13 H 4.295761 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091116 5.214181 2.698510 2.698506 + 17 H 5.131782 2.914369 5.520674 4.111693 4.111698 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 -0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058651 0.4606604 0.4038017 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14270 -62.57661 -56.16557 -56.16134 -56.16120 + Alpha occ. eigenvalues -- -10.29068 -10.25200 -10.25127 -10.24897 -10.24876 + Alpha occ. eigenvalues -- -10.24623 -10.24575 -10.24359 -10.24209 -8.88505 + Alpha occ. eigenvalues -- -6.66983 -6.65561 -6.65549 -2.77292 -2.76797 + Alpha occ. eigenvalues -- -2.76778 -2.75609 -2.75604 -1.00586 -0.95333 + Alpha occ. eigenvalues -- -0.89158 -0.86719 -0.81610 -0.79819 -0.71739 + Alpha occ. eigenvalues -- -0.67383 -0.65978 -0.61132 -0.56718 -0.54193 + Alpha occ. eigenvalues -- -0.54130 -0.52469 -0.51168 -0.47866 -0.47131 + Alpha occ. eigenvalues -- -0.45368 -0.43735 -0.42411 -0.40686 -0.35903 + Alpha occ. eigenvalues -- -0.35766 -0.33347 -0.29096 + Alpha virt. eigenvalues -- 0.03905 0.06446 0.09377 0.12458 0.19485 + Alpha virt. eigenvalues -- 0.20342 0.21590 0.23723 0.23788 0.24621 + Alpha virt. eigenvalues -- 0.26609 0.27767 0.30101 0.32169 0.37318 + Alpha virt. eigenvalues -- 0.39195 0.42165 0.43670 0.47739 0.52942 + Alpha virt. eigenvalues -- 0.54797 0.56889 0.57354 0.60270 0.62264 + Alpha virt. eigenvalues -- 0.62647 0.64705 0.64884 0.65472 0.67049 + Alpha virt. eigenvalues -- 0.68333 0.70119 0.72308 0.74783 0.75565 + Alpha virt. eigenvalues -- 0.78041 0.79551 0.83042 0.85802 0.88190 + Alpha virt. eigenvalues -- 0.90240 0.92243 0.93969 0.93973 0.95545 + Alpha virt. eigenvalues -- 0.96897 0.98080 0.98310 0.99144 0.99728 + Alpha virt. eigenvalues -- 1.01390 1.01563 1.03330 1.04638 1.06161 + Alpha virt. eigenvalues -- 1.06525 1.08664 1.10761 1.11263 1.14377 + Alpha virt. eigenvalues -- 1.14871 1.18992 1.19647 1.23457 1.29845 + Alpha virt. eigenvalues -- 1.37761 1.42429 1.52835 1.58156 1.62123 + Alpha virt. eigenvalues -- 1.68043 1.71571 1.82466 1.97653 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.938389 0.212249 -0.039049 0.001777 0.000390 0.002300 + 2 C 0.212249 5.049122 0.474331 -0.030013 -0.048551 -0.020110 + 3 C -0.039049 0.474331 4.957494 0.502213 -0.032746 -0.038582 + 4 C 0.001777 -0.030013 0.502213 4.877855 0.457757 -0.019793 + 5 C 0.000390 -0.048551 -0.032746 0.457757 5.068849 0.469620 + 6 C 0.002300 -0.020110 -0.038582 -0.019793 0.469620 5.104407 + 7 C -0.040788 0.481728 -0.039083 -0.023970 -0.020196 0.465951 + 8 C -0.000022 0.000016 0.000785 0.001084 -0.062202 0.311866 + 9 C 0.000000 -0.000117 -0.000089 0.000949 -0.078153 -0.101567 + 10 C 0.000001 0.000900 -0.000154 0.009515 0.372531 -0.047222 + 11 H 0.000672 -0.022225 0.394263 -0.018114 0.002954 0.000104 + 12 H -0.000054 0.002774 -0.020600 0.396578 -0.021445 0.002732 + 13 H 0.000722 -0.018889 0.002313 0.000010 0.002432 -0.015509 + 14 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 15 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 16 H -0.000000 0.000002 0.000001 -0.000026 0.003536 0.002927 + 17 H -0.000000 -0.000009 0.000037 -0.001942 -0.020124 0.002183 + 7 8 9 10 11 12 + 1 Br -0.040788 -0.000022 0.000000 0.000001 0.000672 -0.000054 + 2 C 0.481728 0.000016 -0.000117 0.000900 -0.022225 0.002774 + 3 C -0.039083 0.000785 -0.000089 -0.000154 0.394263 -0.020600 + 4 C -0.023970 0.001084 0.000949 0.009515 -0.018114 0.396578 + 5 C -0.020196 -0.062202 -0.078153 0.372531 0.002954 -0.021445 + 6 C 0.465951 0.311866 -0.101567 -0.047222 0.000104 0.002732 + 7 C 4.893052 0.009066 0.002175 0.000998 0.002539 -0.000062 + 8 C 0.009066 5.126913 0.376299 -0.093282 0.000004 -0.000073 + 9 C 0.002175 0.376299 5.030256 0.629638 0.000000 0.000087 + 10 C 0.000998 -0.093282 0.629638 4.886318 -0.000017 -0.003870 + 11 H 0.002539 0.000004 0.000000 -0.000017 0.435399 -0.003971 + 12 H -0.000062 -0.000073 0.000087 -0.003870 -0.003971 0.448446 + 13 H 0.388497 -0.004384 0.000065 -0.000095 -0.000059 0.000006 + 14 H -0.003815 0.377500 -0.027814 0.000961 -0.000000 0.000002 + 15 H -0.003815 0.377500 -0.027815 0.000961 -0.000000 0.000002 + 16 H -0.000023 -0.021889 0.395769 -0.017784 -0.000000 -0.000001 + 17 H -0.000023 0.003716 -0.015917 0.392766 -0.000000 0.001398 + 13 14 15 16 17 + 1 Br 0.000722 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.018889 0.000043 0.000043 0.000002 -0.000009 + 3 C 0.002313 -0.000006 -0.000006 0.000001 0.000037 + 4 C 0.000010 -0.000022 -0.000022 -0.000026 -0.001942 + 5 C 0.002432 0.001426 0.001426 0.003536 -0.020124 + 6 C -0.015509 -0.022366 -0.022366 0.002927 0.002183 + 7 C 0.388497 -0.003815 -0.003815 -0.000023 -0.000023 + 8 C -0.004384 0.377500 0.377500 -0.021889 0.003716 + 9 C 0.000065 -0.027814 -0.027815 0.395769 -0.015917 + 10 C -0.000095 0.000961 0.000961 -0.017784 0.392766 + 11 H -0.000059 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000001 0.001398 + 13 H 0.437486 0.000692 0.000692 -0.000001 0.000001 + 14 H 0.000692 0.467325 -0.022752 -0.000559 -0.000098 + 15 H 0.000692 -0.022752 0.467325 -0.000559 -0.000098 + 16 H -0.000001 -0.000559 -0.000559 0.437364 -0.002813 + 17 H 0.000001 -0.000098 -0.000098 -0.002813 0.440481 + Mulliken charges: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C -0.161125 + 4 C -0.153835 + 5 C -0.097505 + 6 C -0.074577 + 7 C -0.112230 + 8 C -0.402900 + 9 C -0.183768 + 10 C -0.132165 + 11 H 0.208450 + 12 H 0.198050 + 13 H 0.206022 + 14 H 0.229483 + 15 H 0.229483 + 16 H 0.204058 + 17 H 0.200441 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C 0.047325 + 4 C 0.044215 + 5 C -0.097505 + 6 C -0.074577 + 7 C 0.093792 + 8 C 0.056067 + 9 C 0.020290 + 10 C 0.068277 + Electronic spatial extent (au): = 2442.8594 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.0995 Y= -0.2836 Z= -0.0000 Tot= 2.1185 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.6677 YY= -62.3356 ZZ= -74.1874 + XY= -1.6262 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.3959 YY= 4.7279 ZZ= -7.1238 + XY= -1.6262 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -65.2891 YYY= -2.4427 ZZZ= -0.0000 XYY= -19.1763 + XXY= -6.9467 XXZ= -0.0000 XZZ= -34.4149 YZZ= -6.4076 + YYZ= -0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2121.9388 YYYY= -461.4437 ZZZZ= -83.5764 XXXY= 12.9878 + XXXZ= 0.0002 YYYX= 20.3529 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -431.8102 XXZZ= -426.2131 YYZZ= -101.7717 + XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.4886 + N-N= 6.810254053021D+02 E-N=-8.285605711220D+03 KE= 2.901855662492D+03 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\FOpt\RwB97XD\MIDIx\C9H7Br1\RPATON\25-Sep-2024\0\\# opt + freq wb97xd/midix\\arbr37_rdkit_conf_1_wb97xd\\0,1\Br,3.9532399383,-0 + .9730046013,-0.6265371704\C,2.2199555048,-0.315096863,-0.2109096379\C, + 2.0940525869,0.8680406772,0.5110228389\C,0.8299200908,1.3627196369,0.8 + 231995409\C,-0.2911940399,0.6597644064,0.4044665886\C,-0.1489496317,-0 + .5321012633,-0.3229220955\C,1.1018736986,-1.0294062085,-0.6365853891\C + ,-1.5229122857,-1.0801719266,-0.6451266727\C,-2.438940721,-0.047994204 + 7,-0.0084393599\C,-1.7254414336,0.9255675308,0.578649309\H,2.985266405 + 6,1.4007264667,0.8279761869\H,0.7325293742,2.2872237012,1.3873089791\H + ,1.2222140634,-1.951221547,-1.1992513257\H,-1.6769444596,-2.081860169, + -0.2165809722\H,-1.6898520609,-1.1598947169,-1.7298069253\H,-3.5203047 + 79,-0.1187946491,-0.0423559705\H,-2.1245122512,1.78550373,1.1059920755 + \\Version=ES64L-G16RevC.01\State=1-A\HF=-2907.0502443\RMSD=2.614e-09\R + MSF=1.068e-04\Dipole=-0.8303295,0.0586726,0.0428325\Quadrupole=2.38196 + 45,0.7008693,-3.0828338,1.2791303,0.7138527,3.6430711\PG=C01 [X(C9H7Br + 1)]\\@ + The archive entry for this job was punched. + + + EDUCATION DOESN'T COST + ... IT PAYS! + + -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 + Job cpu time: 0 days 0 hours 10 minutes 56.2 seconds. + Elapsed time: 0 days 0 hours 0 minutes 28.5 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 15:28:24 2024. + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/MIDIx Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=20,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/home/rpaton/opt/midi/Gau-4105814.chk" + -------------------------- + arbr37_rdkit_conf_1_wb97xd + -------------------------- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + Br,0,3.9532399383,-0.9730046013,-0.6265371704 + C,0,2.2199555048,-0.315096863,-0.2109096379 + C,0,2.0940525869,0.8680406772,0.5110228389 + C,0,0.8299200908,1.3627196369,0.8231995409 + C,0,-0.2911940399,0.6597644064,0.4044665886 + C,0,-0.1489496317,-0.5321012633,-0.3229220955 + C,0,1.1018736986,-1.0294062085,-0.6365853891 + C,0,-1.5229122857,-1.0801719266,-0.6451266727 + C,0,-2.438940721,-0.0479942047,-0.0084393599 + C,0,-1.7254414336,0.9255675308,0.578649309 + H,0,2.9852664056,1.4007264667,0.8279761869 + H,0,0.7325293742,2.2872237012,1.3873089791 + H,0,1.2222140634,-1.951221547,-1.1992513257 + H,0,-1.6769444596,-2.081860169,-0.2165809722 + H,0,-1.6898520609,-1.1598947169,-1.7298069253 + H,0,-3.520304779,-0.1187946491,-0.0423559705 + H,0,-2.1245122512,1.78550373,1.1059920755 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.9 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.3917 calculate D2E/DX2 analytically ! + ! R3 R(2,7) 1.3934 calculate D2E/DX2 analytically ! + ! R4 R(3,4) 1.3929 calculate D2E/DX2 analytically ! + ! R5 R(3,11) 1.0856 calculate D2E/DX2 analytically ! + ! R6 R(4,5) 1.3879 calculate D2E/DX2 analytically ! + ! R7 R(4,12) 1.0874 calculate D2E/DX2 analytically ! + ! R8 R(5,6) 1.4035 calculate D2E/DX2 analytically ! + ! R9 R(5,10) 1.469 calculate D2E/DX2 analytically ! + ! R10 R(6,7) 1.3821 calculate D2E/DX2 analytically ! + ! R11 R(6,8) 1.5139 calculate D2E/DX2 analytically ! + ! R12 R(7,13) 1.0867 calculate D2E/DX2 analytically ! + ! R13 R(8,9) 1.5198 calculate D2E/DX2 analytically ! + ! R14 R(8,14) 1.1003 calculate D2E/DX2 analytically ! + ! R15 R(8,15) 1.1003 calculate D2E/DX2 analytically ! + ! R16 R(9,10) 1.3422 calculate D2E/DX2 analytically ! + ! R17 R(9,16) 1.0842 calculate D2E/DX2 analytically ! + ! R18 R(10,17) 1.0848 calculate D2E/DX2 analytically ! + ! A1 A(1,2,3) 119.3659 calculate D2E/DX2 analytically ! + ! A2 A(1,2,7) 119.1882 calculate D2E/DX2 analytically ! + ! A3 A(3,2,7) 121.4459 calculate D2E/DX2 analytically ! + ! A4 A(2,3,4) 120.0185 calculate D2E/DX2 analytically ! + ! A5 A(2,3,11) 119.6263 calculate D2E/DX2 analytically ! + ! A6 A(4,3,11) 120.3552 calculate D2E/DX2 analytically ! + ! A7 A(3,4,5) 119.0512 calculate D2E/DX2 analytically ! + ! A8 A(3,4,12) 119.9665 calculate D2E/DX2 analytically ! + ! A9 A(5,4,12) 120.9822 calculate D2E/DX2 analytically ! + ! A10 A(4,5,6) 120.3039 calculate D2E/DX2 analytically ! + ! A11 A(4,5,10) 131.3926 calculate D2E/DX2 analytically ! + ! A12 A(6,5,10) 108.3035 calculate D2E/DX2 analytically ! + ! A13 A(5,6,7) 120.99 calculate D2E/DX2 analytically ! + ! A14 A(5,6,8) 109.0108 calculate D2E/DX2 analytically ! + ! A15 A(7,6,8) 129.9992 calculate D2E/DX2 analytically ! + ! A16 A(2,7,6) 118.1905 calculate D2E/DX2 analytically ! + ! A17 A(2,7,13) 120.2781 calculate D2E/DX2 analytically ! + ! A18 A(6,7,13) 121.5314 calculate D2E/DX2 analytically ! + ! A19 A(6,8,9) 102.2382 calculate D2E/DX2 analytically ! + ! A20 A(6,8,14) 111.945 calculate D2E/DX2 analytically ! + ! A21 A(6,8,15) 111.945 calculate D2E/DX2 analytically ! + ! A22 A(9,8,14) 111.7603 calculate D2E/DX2 analytically ! + ! A23 A(9,8,15) 111.7601 calculate D2E/DX2 analytically ! + ! A24 A(14,8,15) 107.2611 calculate D2E/DX2 analytically ! + ! A25 A(8,9,10) 110.8208 calculate D2E/DX2 analytically ! + ! A26 A(8,9,16) 122.9348 calculate D2E/DX2 analytically ! + ! A27 A(10,9,16) 126.2444 calculate D2E/DX2 analytically ! + ! A28 A(5,10,9) 109.6266 calculate D2E/DX2 analytically ! + ! A29 A(5,10,17) 124.0713 calculate D2E/DX2 analytically ! + ! A30 A(9,10,17) 126.3021 calculate D2E/DX2 analytically ! + ! D1 D(1,2,3,4) -180.0 calculate D2E/DX2 analytically ! + ! D2 D(1,2,3,11) 0.0 calculate D2E/DX2 analytically ! + ! D3 D(7,2,3,4) -0.0001 calculate D2E/DX2 analytically ! + ! D4 D(7,2,3,11) 179.9999 calculate D2E/DX2 analytically ! + ! D5 D(1,2,7,6) 179.9999 calculate D2E/DX2 analytically ! + ! D6 D(1,2,7,13) -0.0001 calculate D2E/DX2 analytically ! + ! D7 D(3,2,7,6) 0.0001 calculate D2E/DX2 analytically ! + ! D8 D(3,2,7,13) -179.9999 calculate D2E/DX2 analytically ! + ! D9 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! + ! D10 D(2,3,4,12) -180.0 calculate D2E/DX2 analytically ! + ! D11 D(11,3,4,5) -180.0 calculate D2E/DX2 analytically ! + ! D12 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! + ! D13 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! + ! D14 D(3,4,5,10) 179.9998 calculate D2E/DX2 analytically ! + ! D15 D(12,4,5,6) -180.0 calculate D2E/DX2 analytically ! + ! D16 D(12,4,5,10) -0.0001 calculate D2E/DX2 analytically ! + ! D17 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! + ! D18 D(4,5,6,8) 179.9998 calculate D2E/DX2 analytically ! + ! D19 D(10,5,6,7) -179.9999 calculate D2E/DX2 analytically ! + ! D20 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! + ! D21 D(4,5,10,9) 179.9999 calculate D2E/DX2 analytically ! + ! D22 D(4,5,10,17) 0.0002 calculate D2E/DX2 analytically ! + ! D23 D(6,5,10,9) -0.0003 calculate D2E/DX2 analytically ! + ! D24 D(6,5,10,17) -180.0 calculate D2E/DX2 analytically ! + ! D25 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! + ! D26 D(5,6,7,13) 180.0 calculate D2E/DX2 analytically ! + ! D27 D(8,6,7,2) -179.9998 calculate D2E/DX2 analytically ! + ! D28 D(8,6,7,13) 0.0002 calculate D2E/DX2 analytically ! + ! D29 D(5,6,8,9) 0.0003 calculate D2E/DX2 analytically ! + ! D30 D(5,6,8,14) -119.7599 calculate D2E/DX2 analytically ! + ! D31 D(5,6,8,15) 119.7604 calculate D2E/DX2 analytically ! + ! D32 D(7,6,8,9) -179.9999 calculate D2E/DX2 analytically ! + ! D33 D(7,6,8,14) 60.2399 calculate D2E/DX2 analytically ! + ! D34 D(7,6,8,15) -60.2398 calculate D2E/DX2 analytically ! + ! D35 D(6,8,9,10) -0.0005 calculate D2E/DX2 analytically ! + ! D36 D(6,8,9,16) 179.9998 calculate D2E/DX2 analytically ! + ! D37 D(14,8,9,10) 119.889 calculate D2E/DX2 analytically ! + ! D38 D(14,8,9,16) -60.1107 calculate D2E/DX2 analytically ! + ! D39 D(15,8,9,10) -119.8899 calculate D2E/DX2 analytically ! + ! D40 D(15,8,9,16) 60.1104 calculate D2E/DX2 analytically ! + ! D41 D(8,9,10,5) 0.0005 calculate D2E/DX2 analytically ! + ! D42 D(8,9,10,17) -179.9998 calculate D2E/DX2 analytically ! + ! D43 D(16,9,10,5) -179.9999 calculate D2E/DX2 analytically ! + ! D44 D(16,9,10,17) -0.0002 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.953240 -0.973005 -0.626537 + 2 6 0 2.219956 -0.315097 -0.210910 + 3 6 0 2.094053 0.868041 0.511023 + 4 6 0 0.829920 1.362720 0.823200 + 5 6 0 -0.291194 0.659764 0.404467 + 6 6 0 -0.148950 -0.532101 -0.322922 + 7 6 0 1.101874 -1.029406 -0.636585 + 8 6 0 -1.522912 -1.080172 -0.645127 + 9 6 0 -2.438941 -0.047994 -0.008439 + 10 6 0 -1.725441 0.925568 0.578649 + 11 1 0 2.985266 1.400726 0.827976 + 12 1 0 0.732529 2.287224 1.387309 + 13 1 0 1.222214 -1.951222 -1.199251 + 14 1 0 -1.676944 -2.081860 -0.216581 + 15 1 0 -1.689852 -1.159895 -1.729807 + 16 1 0 -3.520305 -0.118795 -0.042356 + 17 1 0 -2.124512 1.785504 1.105992 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853080 1.391708 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387941 0.000000 + 6 C 4.136972 2.381459 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844859 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210559 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385791 + 12 H 5.005761 3.396883 2.153068 1.087388 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134088 + 15 H 5.752966 4.278706 4.842703 4.385280 3.134091 + 16 H 7.544853 5.746088 5.727223 4.676380 3.351561 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382120 0.000000 + 8 C 1.513926 2.625291 0.000000 + 9 C 2.361635 3.727614 1.519826 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405533 5.352435 5.676302 4.741172 + 12 H 3.413281 3.902896 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486147 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178952 3.000982 1.100344 2.181871 3.111172 + 16 H 3.408163 4.748353 2.297206 1.084210 2.167458 + 17 H 3.363917 4.622755 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484664 0.000000 + 13 H 4.295761 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091116 5.214181 2.698510 2.698506 + 17 H 5.131782 2.914369 5.520674 4.111693 4.111698 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 -0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058651 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346401175 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254053021 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + Initial guess from the checkpoint file: "/home/rpaton/opt/midi/Gau-4105814.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + SCF Done: E(RwB97XD) = -2907.05024433 A.U. after 1 cycles + NFock= 1 Conv=0.11D-08 -V/T= 2.0018 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 122 + NBasis= 122 NAE= 48 NBE= 48 NFC= 0 NFV= 0 + NROrb= 122 NOA= 48 NOB= 48 NVA= 74 NVB= 74 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 18 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111111 + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 ints in memory in canonical form, NReq=80011421. + There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 51 vectors produced by pass 0 Test12= 6.58D-15 1.85D-09 XBig12= 7.78D+01 5.74D+00. + AX will form 51 AO Fock derivatives at one time. + 51 vectors produced by pass 1 Test12= 6.58D-15 1.85D-09 XBig12= 5.13D+00 3.50D-01. + 51 vectors produced by pass 2 Test12= 6.58D-15 1.85D-09 XBig12= 8.80D-02 6.67D-02. + 51 vectors produced by pass 3 Test12= 6.58D-15 1.85D-09 XBig12= 1.06D-03 6.28D-03. + 51 vectors produced by pass 4 Test12= 6.58D-15 1.85D-09 XBig12= 6.31D-06 3.52D-04. + 51 vectors produced by pass 5 Test12= 6.58D-15 1.85D-09 XBig12= 2.49D-08 2.16D-05. + 37 vectors produced by pass 6 Test12= 6.58D-15 1.85D-09 XBig12= 9.06D-11 1.44D-06. + 4 vectors produced by pass 7 Test12= 6.58D-15 1.85D-09 XBig12= 3.03D-13 9.57D-08. + 3 vectors produced by pass 8 Test12= 6.58D-15 1.85D-09 XBig12= 1.09D-15 3.90D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 + Solved reduced A of dimension 350 with 54 vectors. + Isotropic polarizability for W= 0.000000 98.50 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14270 -62.57661 -56.16557 -56.16134 -56.16120 + Alpha occ. eigenvalues -- -10.29068 -10.25200 -10.25127 -10.24897 -10.24876 + Alpha occ. eigenvalues -- -10.24623 -10.24575 -10.24359 -10.24209 -8.88505 + Alpha occ. eigenvalues -- -6.66983 -6.65561 -6.65549 -2.77292 -2.76797 + Alpha occ. eigenvalues -- -2.76778 -2.75609 -2.75604 -1.00586 -0.95333 + Alpha occ. eigenvalues -- -0.89158 -0.86719 -0.81610 -0.79819 -0.71739 + Alpha occ. eigenvalues -- -0.67383 -0.65978 -0.61132 -0.56718 -0.54193 + Alpha occ. eigenvalues -- -0.54130 -0.52469 -0.51168 -0.47866 -0.47131 + Alpha occ. eigenvalues -- -0.45368 -0.43735 -0.42411 -0.40686 -0.35903 + Alpha occ. eigenvalues -- -0.35766 -0.33347 -0.29096 + Alpha virt. eigenvalues -- 0.03905 0.06446 0.09377 0.12458 0.19485 + Alpha virt. eigenvalues -- 0.20342 0.21590 0.23723 0.23788 0.24621 + Alpha virt. eigenvalues -- 0.26609 0.27767 0.30101 0.32169 0.37318 + Alpha virt. eigenvalues -- 0.39195 0.42165 0.43670 0.47739 0.52942 + Alpha virt. eigenvalues -- 0.54797 0.56889 0.57354 0.60270 0.62264 + Alpha virt. eigenvalues -- 0.62647 0.64705 0.64884 0.65472 0.67049 + Alpha virt. eigenvalues -- 0.68333 0.70119 0.72308 0.74783 0.75565 + Alpha virt. eigenvalues -- 0.78041 0.79551 0.83042 0.85802 0.88190 + Alpha virt. eigenvalues -- 0.90240 0.92243 0.93969 0.93973 0.95545 + Alpha virt. eigenvalues -- 0.96897 0.98080 0.98310 0.99144 0.99728 + Alpha virt. eigenvalues -- 1.01390 1.01563 1.03330 1.04638 1.06161 + Alpha virt. eigenvalues -- 1.06525 1.08664 1.10761 1.11263 1.14377 + Alpha virt. eigenvalues -- 1.14871 1.18992 1.19647 1.23457 1.29845 + Alpha virt. eigenvalues -- 1.37761 1.42429 1.52835 1.58156 1.62123 + Alpha virt. eigenvalues -- 1.68043 1.71571 1.82466 1.97653 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.938389 0.212249 -0.039049 0.001777 0.000390 0.002300 + 2 C 0.212249 5.049122 0.474331 -0.030013 -0.048551 -0.020110 + 3 C -0.039049 0.474331 4.957494 0.502213 -0.032746 -0.038582 + 4 C 0.001777 -0.030013 0.502213 4.877855 0.457757 -0.019793 + 5 C 0.000390 -0.048551 -0.032746 0.457757 5.068849 0.469620 + 6 C 0.002300 -0.020110 -0.038582 -0.019793 0.469620 5.104407 + 7 C -0.040788 0.481728 -0.039083 -0.023970 -0.020196 0.465951 + 8 C -0.000022 0.000016 0.000785 0.001084 -0.062202 0.311866 + 9 C 0.000000 -0.000117 -0.000089 0.000949 -0.078153 -0.101567 + 10 C 0.000001 0.000900 -0.000154 0.009515 0.372531 -0.047222 + 11 H 0.000672 -0.022225 0.394263 -0.018114 0.002954 0.000104 + 12 H -0.000054 0.002774 -0.020600 0.396578 -0.021445 0.002732 + 13 H 0.000722 -0.018889 0.002313 0.000010 0.002432 -0.015509 + 14 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 15 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 16 H -0.000000 0.000002 0.000001 -0.000026 0.003536 0.002927 + 17 H -0.000000 -0.000009 0.000037 -0.001942 -0.020124 0.002183 + 7 8 9 10 11 12 + 1 Br -0.040788 -0.000022 0.000000 0.000001 0.000672 -0.000054 + 2 C 0.481728 0.000016 -0.000117 0.000900 -0.022225 0.002774 + 3 C -0.039083 0.000785 -0.000089 -0.000154 0.394263 -0.020600 + 4 C -0.023970 0.001084 0.000949 0.009515 -0.018114 0.396578 + 5 C -0.020196 -0.062202 -0.078153 0.372531 0.002954 -0.021445 + 6 C 0.465951 0.311866 -0.101567 -0.047222 0.000104 0.002732 + 7 C 4.893052 0.009066 0.002175 0.000998 0.002539 -0.000062 + 8 C 0.009066 5.126913 0.376299 -0.093282 0.000004 -0.000073 + 9 C 0.002175 0.376299 5.030256 0.629638 0.000000 0.000087 + 10 C 0.000998 -0.093282 0.629638 4.886318 -0.000017 -0.003870 + 11 H 0.002539 0.000004 0.000000 -0.000017 0.435399 -0.003971 + 12 H -0.000062 -0.000073 0.000087 -0.003870 -0.003971 0.448446 + 13 H 0.388497 -0.004384 0.000065 -0.000095 -0.000059 0.000006 + 14 H -0.003815 0.377500 -0.027814 0.000961 -0.000000 0.000002 + 15 H -0.003815 0.377500 -0.027815 0.000961 -0.000000 0.000002 + 16 H -0.000023 -0.021889 0.395769 -0.017784 -0.000000 -0.000001 + 17 H -0.000023 0.003716 -0.015917 0.392766 -0.000000 0.001398 + 13 14 15 16 17 + 1 Br 0.000722 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.018889 0.000043 0.000043 0.000002 -0.000009 + 3 C 0.002313 -0.000006 -0.000006 0.000001 0.000037 + 4 C 0.000010 -0.000022 -0.000022 -0.000026 -0.001942 + 5 C 0.002432 0.001426 0.001426 0.003536 -0.020124 + 6 C -0.015509 -0.022366 -0.022366 0.002927 0.002183 + 7 C 0.388497 -0.003815 -0.003815 -0.000023 -0.000023 + 8 C -0.004384 0.377500 0.377500 -0.021889 0.003716 + 9 C 0.000065 -0.027814 -0.027815 0.395769 -0.015917 + 10 C -0.000095 0.000961 0.000961 -0.017784 0.392766 + 11 H -0.000059 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000001 0.001398 + 13 H 0.437486 0.000692 0.000692 -0.000001 0.000001 + 14 H 0.000692 0.467325 -0.022752 -0.000559 -0.000098 + 15 H 0.000692 -0.022752 0.467325 -0.000559 -0.000098 + 16 H -0.000001 -0.000559 -0.000559 0.437364 -0.002813 + 17 H 0.000001 -0.000098 -0.000098 -0.002813 0.440481 + Mulliken charges: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C -0.161125 + 4 C -0.153835 + 5 C -0.097505 + 6 C -0.074577 + 7 C -0.112230 + 8 C -0.402900 + 9 C -0.183768 + 10 C -0.132165 + 11 H 0.208450 + 12 H 0.198050 + 13 H 0.206022 + 14 H 0.229483 + 15 H 0.229483 + 16 H 0.204058 + 17 H 0.200441 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C 0.047325 + 4 C 0.044215 + 5 C -0.097505 + 6 C -0.074577 + 7 C 0.093792 + 8 C 0.056067 + 9 C 0.020290 + 10 C 0.068277 + APT charges: + 1 + 1 Br -0.239017 + 2 C 0.291803 + 3 C -0.156998 + 4 C -0.026835 + 5 C 0.021957 + 6 C -0.034655 + 7 C -0.110634 + 8 C -0.039502 + 9 C -0.098429 + 10 C -0.041255 + 11 H 0.079928 + 12 H 0.055328 + 13 H 0.079123 + 14 H 0.046320 + 15 H 0.046320 + 16 H 0.065056 + 17 H 0.061490 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.239017 + 2 C 0.291803 + 3 C -0.077070 + 4 C 0.028493 + 5 C 0.021957 + 6 C -0.034655 + 7 C -0.031510 + 8 C 0.053138 + 9 C -0.033373 + 10 C 0.020236 + Electronic spatial extent (au): = 2442.8594 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.0995 Y= -0.2836 Z= -0.0000 Tot= 2.1185 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.6677 YY= -62.3356 ZZ= -74.1874 + XY= -1.6262 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.3959 YY= 4.7279 ZZ= -7.1238 + XY= -1.6262 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -65.2891 YYY= -2.4427 ZZZ= -0.0000 XYY= -19.1763 + XXY= -6.9467 XXZ= -0.0000 XZZ= -34.4149 YZZ= -6.4076 + YYZ= -0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2121.9388 YYYY= -461.4437 ZZZZ= -83.5764 XXXY= 12.9878 + XXXZ= 0.0002 YYYX= 20.3529 YYYZ= -0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -431.8102 XXZZ= -426.2131 YYZZ= -101.7717 + XXYZ= -0.0001 YYXZ= -0.0000 ZZXY= -0.4886 + N-N= 6.810254053021D+02 E-N=-8.285605712047D+03 KE= 2.901855662680D+03 + Exact polarizability: 149.165 -5.682 102.090 0.000 -0.000 44.233 + Approx polarizability: 152.230 -5.362 129.681 0.000 -0.000 53.892 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -10.2772 -7.4847 -4.1235 -0.0129 -0.0046 0.0049 + Low frequencies --- 107.3579 191.6029 224.6905 + Diagonal vibrational polarizability: + 3.6110212 1.1426630 10.5025990 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 107.3574 191.6029 224.6904 + Red. masses -- 5.2131 6.4343 2.7207 + Frc consts -- 0.0354 0.1392 0.0809 + IR Inten -- 0.2624 0.2189 4.4851 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.00 -0.00 -0.09 -0.07 0.12 -0.00 -0.00 0.00 0.00 + 2 6 -0.00 0.00 0.20 0.03 -0.25 0.00 0.00 -0.00 -0.03 + 3 6 -0.00 0.00 0.18 -0.04 -0.24 -0.00 -0.00 -0.00 0.17 + 4 6 -0.00 0.00 0.11 -0.08 -0.15 -0.00 0.00 -0.00 0.06 + 5 6 -0.00 0.00 0.05 -0.02 -0.08 0.00 0.00 -0.00 -0.12 + 6 6 0.00 0.00 0.19 0.10 -0.12 0.00 0.00 -0.00 -0.11 + 7 6 -0.00 0.00 0.28 0.09 -0.22 0.00 0.00 -0.00 -0.18 + 8 6 -0.00 -0.00 0.08 0.24 0.03 -0.00 0.00 -0.00 0.19 + 9 6 0.00 0.00 -0.25 0.13 0.17 -0.00 0.00 0.00 0.06 + 10 6 -0.00 -0.00 -0.24 -0.03 0.11 -0.00 0.00 -0.00 -0.14 + 11 1 -0.00 0.00 0.15 -0.09 -0.29 -0.00 -0.00 0.00 0.38 + 12 1 -0.00 0.00 0.04 -0.14 -0.13 -0.00 -0.00 0.00 0.17 + 13 1 -0.00 0.00 0.33 0.15 -0.25 0.00 0.00 -0.00 -0.26 + 14 1 -0.17 -0.12 0.17 0.34 0.03 0.00 0.10 -0.28 0.41 + 15 1 0.17 0.12 0.17 0.34 0.03 -0.00 -0.10 0.28 0.41 + 16 1 0.00 0.00 -0.46 0.17 0.30 -0.00 0.00 0.00 0.15 + 17 1 -0.00 -0.00 -0.43 -0.16 0.20 -0.00 -0.00 -0.00 -0.26 + 4 5 6 + A A A + Frequencies -- 281.4580 293.8320 425.7012 + Red. masses -- 3.6908 12.2446 3.7757 + Frc consts -- 0.1723 0.6229 0.4031 + IR Inten -- 0.0426 1.6530 2.2547 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.00 0.00 -0.03 0.27 0.07 0.00 -0.01 -0.02 0.00 + 2 6 -0.00 -0.00 0.23 0.01 -0.09 -0.00 -0.01 0.19 -0.00 + 3 6 -0.00 -0.00 0.17 -0.17 -0.07 -0.00 0.06 0.18 -0.00 + 4 6 -0.00 -0.00 -0.12 -0.22 -0.04 0.00 0.10 -0.06 0.00 + 5 6 -0.00 -0.00 -0.22 -0.29 -0.07 0.00 -0.07 -0.18 0.00 + 6 6 -0.00 -0.00 -0.11 -0.17 -0.11 0.00 -0.03 -0.19 0.00 + 7 6 -0.00 -0.00 0.14 -0.12 -0.16 -0.00 -0.12 0.06 -0.00 + 8 6 -0.00 0.00 -0.11 -0.14 -0.02 0.00 0.17 -0.07 -0.00 + 9 6 -0.00 0.00 0.22 -0.23 0.08 -0.00 0.06 0.12 0.00 + 10 6 -0.00 -0.00 -0.03 -0.34 0.04 0.00 -0.13 0.04 -0.00 + 11 1 -0.00 -0.00 0.27 -0.27 -0.17 -0.00 0.16 0.27 -0.00 + 12 1 -0.00 -0.00 -0.19 -0.18 -0.05 0.00 0.33 -0.14 0.00 + 13 1 -0.00 -0.00 0.23 -0.18 -0.13 -0.00 -0.35 0.14 -0.00 + 14 1 0.15 0.25 -0.30 -0.10 -0.02 -0.00 0.29 -0.06 -0.00 + 15 1 -0.15 -0.25 -0.30 -0.10 -0.02 0.00 0.29 -0.06 0.00 + 16 1 -0.00 0.00 0.49 -0.21 0.17 -0.00 0.11 0.27 0.00 + 17 1 -0.00 0.00 0.03 -0.42 0.09 -0.00 -0.31 0.16 -0.00 + 7 8 9 + A A A + Frequencies -- 444.8961 465.2376 595.5401 + Red. masses -- 2.4281 2.3869 6.0038 + Frc consts -- 0.2832 0.3044 1.2546 + IR Inten -- 1.8470 16.0891 2.4308 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.00 + 2 6 -0.00 0.00 0.16 -0.00 -0.00 0.03 0.14 -0.08 0.00 + 3 6 0.00 0.00 0.06 -0.00 -0.00 0.11 0.36 -0.10 0.00 + 4 6 0.00 -0.00 -0.16 -0.00 -0.00 -0.16 0.30 0.06 -0.00 + 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.11 0.02 -0.02 -0.00 + 6 6 -0.00 -0.00 -0.08 0.00 0.00 0.21 -0.10 0.02 0.00 + 7 6 -0.00 0.00 -0.03 0.00 -0.00 -0.16 -0.02 -0.19 0.00 + 8 6 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.20 0.14 0.00 + 9 6 0.00 0.00 -0.15 -0.00 -0.00 0.03 -0.18 0.12 -0.00 + 10 6 -0.00 0.00 0.20 0.00 -0.00 -0.05 -0.13 0.12 0.00 + 11 1 0.00 0.00 0.06 -0.00 -0.00 0.19 0.36 -0.10 0.00 + 12 1 0.00 -0.00 -0.34 -0.00 -0.00 -0.51 0.37 0.03 -0.00 + 13 1 -0.00 0.00 -0.13 0.00 -0.00 -0.54 0.04 -0.21 -0.00 + 14 1 -0.06 -0.36 0.29 -0.09 0.28 -0.20 -0.18 0.14 0.00 + 15 1 0.06 0.36 0.29 0.09 -0.28 -0.20 -0.18 0.14 -0.00 + 16 1 0.00 0.00 -0.21 -0.00 -0.00 -0.02 -0.21 0.06 0.00 + 17 1 -0.00 0.00 0.50 0.00 -0.00 -0.21 -0.22 0.18 0.00 + 10 11 12 + A A A + Frequencies -- 621.2766 690.7870 751.0964 + Red. masses -- 2.8881 7.0665 1.2737 + Frc consts -- 0.6568 1.9868 0.4234 + IR Inten -- 20.3930 3.5126 27.3612 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 0.00 0.00 0.29 0.29 -0.01 -0.00 0.00 0.00 0.03 + 3 6 0.00 -0.00 -0.14 -0.00 0.15 0.00 -0.00 -0.00 -0.03 + 4 6 0.00 0.00 0.08 -0.03 0.33 -0.00 -0.00 -0.00 0.05 + 5 6 0.00 0.00 0.16 -0.15 0.12 0.00 0.00 -0.00 -0.03 + 6 6 -0.00 0.00 -0.13 0.17 -0.04 0.00 0.00 -0.00 0.08 + 7 6 0.00 -0.00 -0.08 0.28 -0.08 0.00 0.00 0.00 -0.02 + 8 6 -0.00 0.00 -0.01 0.11 -0.23 -0.00 -0.00 -0.00 -0.04 + 9 6 -0.00 0.00 0.08 -0.13 -0.08 0.00 -0.00 0.00 -0.05 + 10 6 -0.00 -0.00 -0.09 -0.26 -0.11 0.00 0.00 0.00 -0.09 + 11 1 0.00 -0.00 -0.66 -0.25 -0.07 0.00 0.00 0.00 -0.18 + 12 1 0.00 -0.00 -0.13 0.06 0.31 -0.00 0.00 -0.00 -0.02 + 13 1 0.00 0.00 -0.36 0.28 -0.08 -0.00 0.00 0.00 -0.18 + 14 1 0.19 -0.06 0.04 0.07 -0.22 -0.01 -0.16 -0.13 0.06 + 15 1 -0.19 0.06 0.04 0.07 -0.22 0.01 0.16 0.13 0.06 + 16 1 0.00 0.00 -0.06 -0.05 0.21 -0.00 -0.00 0.00 0.76 + 17 1 -0.00 -0.00 -0.40 -0.17 -0.17 -0.00 0.00 0.00 0.50 + 13 14 15 + A A A + Frequencies -- 780.5423 821.0937 891.1203 + Red. masses -- 5.9258 2.4553 4.4199 + Frc consts -- 2.1271 0.9753 2.0679 + IR Inten -- 0.9103 0.2304 0.0420 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 + 2 6 -0.01 -0.04 0.00 -0.00 -0.00 -0.15 0.12 0.00 -0.00 + 3 6 0.03 0.05 -0.00 0.00 0.00 0.11 -0.04 0.09 0.00 + 4 6 0.01 0.34 0.00 0.00 0.00 -0.04 -0.04 -0.11 0.00 + 5 6 -0.08 0.08 -0.00 0.00 0.00 0.23 -0.10 -0.14 -0.00 + 6 6 -0.20 -0.02 0.00 -0.00 -0.00 -0.12 0.04 0.07 -0.00 + 7 6 -0.28 -0.28 -0.00 -0.00 -0.00 0.09 0.12 0.01 -0.00 + 8 6 0.13 0.11 -0.00 0.00 -0.00 -0.11 -0.04 0.34 0.00 + 9 6 0.24 -0.08 -0.00 0.00 0.00 0.04 0.18 -0.09 -0.00 + 10 6 0.10 -0.13 -0.00 0.00 -0.00 -0.08 -0.14 -0.21 -0.00 + 11 1 -0.15 -0.12 -0.00 -0.00 -0.00 0.03 -0.04 0.09 -0.00 + 12 1 -0.07 0.37 0.00 -0.00 0.00 -0.65 0.20 -0.19 -0.00 + 13 1 -0.41 -0.24 -0.00 -0.00 -0.00 0.29 0.19 -0.01 0.00 + 14 1 0.14 0.09 0.01 0.15 -0.29 0.12 -0.26 0.32 0.02 + 15 1 0.14 0.09 -0.01 -0.15 0.29 0.12 -0.26 0.32 -0.02 + 16 1 0.24 -0.11 0.00 -0.00 0.00 0.33 0.15 -0.17 0.00 + 17 1 0.10 -0.13 0.00 0.00 0.00 -0.07 -0.43 -0.02 0.00 + 16 17 18 + A A A + Frequencies -- 905.4684 912.9872 949.2914 + Red. masses -- 1.4456 4.7449 1.5355 + Frc consts -- 0.6983 2.3303 0.8153 + IR Inten -- 41.0910 30.0755 34.4313 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 + 2 6 0.00 0.00 0.05 0.22 0.05 -0.00 -0.00 0.00 0.06 + 3 6 -0.00 0.00 -0.10 -0.16 0.23 0.00 0.00 -0.00 -0.01 + 4 6 -0.00 -0.00 -0.11 -0.06 -0.06 0.00 0.00 -0.00 -0.01 + 5 6 -0.00 -0.00 0.10 0.00 -0.07 -0.00 0.00 0.00 0.08 + 6 6 0.00 -0.00 0.01 0.03 -0.17 -0.00 0.00 0.00 -0.06 + 7 6 0.00 -0.00 0.02 0.03 -0.22 -0.00 -0.00 0.00 -0.13 + 8 6 -0.00 0.00 -0.05 -0.10 0.08 0.00 0.00 0.00 0.11 + 9 6 0.00 0.00 0.01 -0.12 0.03 -0.00 -0.00 -0.00 -0.07 + 10 6 0.00 -0.00 -0.03 0.25 0.16 -0.00 -0.00 -0.00 -0.03 + 11 1 -0.00 0.00 0.70 -0.25 0.15 -0.00 0.00 0.00 0.10 + 12 1 0.00 -0.00 0.61 0.20 -0.14 -0.00 -0.00 0.00 -0.00 + 13 1 -0.00 -0.00 -0.08 -0.19 -0.14 0.00 -0.00 0.00 0.83 + 14 1 0.03 -0.14 0.05 0.03 0.07 0.01 -0.08 0.27 -0.10 + 15 1 -0.03 0.14 0.05 0.03 0.07 -0.01 0.08 -0.27 -0.10 + 16 1 -0.00 -0.00 0.20 -0.26 -0.45 -0.00 -0.00 -0.00 0.21 + 17 1 -0.00 0.00 -0.12 0.41 0.06 -0.00 0.00 -0.00 0.18 + 19 20 21 + A A A + Frequencies -- 955.5969 1012.5079 1031.7354 + Red. masses -- 2.6815 1.5105 1.6776 + Frc consts -- 1.4427 0.9124 1.0522 + IR Inten -- 7.9478 1.1354 1.2107 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 6 0.05 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.03 + 3 6 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.04 + 4 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 + 5 6 -0.00 -0.02 0.00 0.00 0.00 0.05 0.00 -0.00 0.02 + 6 6 -0.01 0.01 -0.00 -0.00 0.00 -0.10 -0.00 -0.00 -0.10 + 7 6 0.01 -0.03 -0.00 0.00 -0.00 0.10 0.00 -0.00 0.08 + 8 6 -0.20 -0.17 0.00 -0.00 -0.00 0.11 -0.00 -0.00 0.10 + 9 6 0.25 0.09 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.14 + 10 6 0.03 0.07 -0.00 0.00 0.00 -0.10 -0.00 0.00 0.10 + 11 1 -0.08 -0.01 0.00 -0.00 0.00 0.22 -0.00 -0.00 -0.16 + 12 1 0.03 0.00 -0.00 0.00 -0.00 -0.08 0.00 0.00 0.12 + 13 1 0.02 -0.04 0.00 0.00 -0.00 -0.45 -0.00 0.00 -0.36 + 14 1 -0.47 -0.16 -0.01 0.16 0.26 -0.09 -0.03 0.23 -0.08 + 15 1 -0.47 -0.16 0.01 -0.16 -0.26 -0.09 0.03 -0.23 -0.08 + 16 1 0.33 0.32 0.00 0.00 0.00 -0.22 -0.00 0.00 0.61 + 17 1 -0.25 0.27 0.00 -0.00 0.00 0.67 -0.00 0.00 -0.53 + 22 23 24 + A A A + Frequencies -- 1052.0168 1111.2450 1134.0073 + Red. masses -- 1.4769 2.0747 1.4615 + Frc consts -- 0.9630 1.5095 1.1073 + IR Inten -- 1.1254 2.5226 12.0906 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 0.00 -0.00 -0.03 0.17 0.05 -0.00 0.11 0.05 -0.00 + 3 6 0.00 0.00 0.13 0.08 -0.14 0.00 0.03 -0.00 0.00 + 4 6 -0.00 -0.00 -0.14 -0.07 0.03 0.00 -0.05 -0.10 0.00 + 5 6 0.00 -0.00 0.05 -0.04 -0.02 0.00 0.02 0.05 -0.00 + 6 6 0.00 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.04 0.00 + 7 6 0.00 0.00 -0.00 -0.02 0.14 0.00 -0.04 -0.04 -0.00 + 8 6 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.03 0.01 -0.00 + 9 6 -0.00 0.00 0.02 0.03 -0.01 0.00 -0.03 0.02 -0.00 + 10 6 -0.00 -0.00 -0.05 0.02 0.02 -0.00 -0.02 -0.05 0.00 + 11 1 0.00 -0.00 -0.65 -0.11 -0.33 0.00 0.12 0.07 -0.00 + 12 1 -0.00 0.00 0.68 -0.44 0.14 -0.00 -0.23 -0.05 0.00 + 13 1 -0.00 0.00 0.04 -0.54 0.33 -0.00 -0.25 0.04 -0.00 + 14 1 0.04 -0.01 0.00 0.04 0.01 0.01 -0.13 0.01 -0.00 + 15 1 -0.04 0.01 0.00 0.04 0.01 -0.01 -0.13 0.01 0.00 + 16 1 0.00 0.00 -0.11 -0.06 -0.34 -0.00 0.16 0.65 0.00 + 17 1 -0.00 0.00 0.22 -0.15 0.15 -0.00 0.44 -0.37 -0.00 + 25 26 27 + A A A + Frequencies -- 1186.1178 1194.9399 1230.3248 + Red. masses -- 1.4610 1.1688 2.2201 + Frc consts -- 1.2110 0.9833 1.9800 + IR Inten -- 0.5769 1.3779 11.8045 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 -0.02 -0.03 -0.00 0.00 -0.00 0.00 0.14 0.02 -0.00 + 3 6 -0.05 -0.05 0.00 -0.00 -0.00 -0.00 -0.08 0.00 0.00 + 4 6 0.07 0.07 -0.00 0.00 0.00 0.00 0.05 -0.09 0.00 + 5 6 -0.05 -0.06 0.00 -0.00 -0.00 -0.03 0.11 0.04 -0.00 + 6 6 0.01 -0.07 -0.00 0.00 -0.00 0.09 -0.12 0.18 0.00 + 7 6 0.02 0.09 0.00 -0.00 0.00 -0.03 -0.07 -0.00 0.00 + 8 6 -0.03 0.04 0.00 -0.00 -0.00 -0.01 0.04 -0.06 -0.00 + 9 6 -0.01 0.04 -0.00 0.00 -0.00 -0.07 -0.02 -0.03 0.00 + 10 6 0.03 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 + 11 1 -0.43 -0.40 0.00 -0.00 -0.00 -0.01 -0.51 -0.39 0.00 + 12 1 0.52 -0.07 0.00 0.00 -0.00 0.00 0.36 -0.19 0.00 + 13 1 -0.06 0.12 0.00 -0.00 0.00 0.09 -0.05 0.00 -0.00 + 14 1 -0.05 0.04 0.00 0.69 0.00 0.01 0.24 -0.04 -0.01 + 15 1 -0.05 0.04 -0.00 -0.69 -0.00 0.01 0.24 -0.04 0.01 + 16 1 0.07 0.30 -0.00 -0.00 0.00 0.12 -0.01 -0.01 -0.00 + 17 1 0.39 -0.26 -0.00 -0.00 0.00 0.02 -0.37 0.22 -0.00 + 28 29 30 + A A A + Frequencies -- 1259.5593 1278.0125 1345.3862 + Red. masses -- 2.8326 1.5877 1.4017 + Frc consts -- 2.6477 1.5278 1.4949 + IR Inten -- 5.2100 10.7105 0.9385 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 6 -0.09 0.03 -0.00 -0.00 -0.04 0.00 0.01 0.11 -0.00 + 3 6 -0.13 0.00 -0.00 0.02 0.00 0.00 0.01 -0.01 -0.00 + 4 6 0.10 0.03 0.00 -0.02 -0.01 -0.00 0.04 -0.00 0.00 + 5 6 0.25 0.08 -0.00 -0.05 -0.00 0.00 0.02 -0.06 0.00 + 6 6 0.11 -0.14 -0.00 0.05 0.06 0.00 -0.08 -0.05 0.00 + 7 6 0.02 -0.07 0.00 -0.04 -0.00 0.00 -0.01 0.01 -0.00 + 8 6 -0.01 0.08 0.00 0.18 -0.02 0.00 0.08 0.02 0.00 + 9 6 -0.05 -0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.01 -0.00 + 10 6 -0.09 -0.04 0.00 0.01 0.07 -0.00 0.03 0.01 0.00 + 11 1 -0.21 -0.06 0.00 0.01 -0.01 -0.00 -0.29 -0.28 0.00 + 12 1 -0.24 0.16 -0.00 0.30 -0.11 0.00 -0.45 0.15 -0.00 + 13 1 -0.58 0.12 0.00 -0.28 0.08 -0.00 0.63 -0.21 0.00 + 14 1 -0.23 0.05 0.02 -0.59 -0.05 0.01 -0.26 -0.00 0.01 + 15 1 -0.23 0.05 -0.02 -0.59 -0.05 -0.01 -0.26 -0.00 -0.01 + 16 1 0.02 0.23 0.00 -0.10 -0.22 -0.00 -0.01 0.08 -0.00 + 17 1 -0.39 0.15 0.00 -0.02 0.10 -0.00 -0.04 0.06 -0.00 + 31 32 33 + A A A + Frequencies -- 1348.5684 1413.7917 1477.5852 + Red. masses -- 4.0161 2.0297 3.2994 + Frc consts -- 4.3033 2.3903 4.2441 + IR Inten -- 1.5294 5.4908 18.2848 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 2 6 -0.03 0.26 -0.00 -0.01 0.07 -0.00 -0.11 0.15 -0.00 + 3 6 -0.08 -0.17 0.00 -0.03 -0.09 0.00 0.21 0.03 0.00 + 4 6 0.11 -0.11 0.00 0.00 0.01 -0.00 -0.17 -0.06 0.00 + 5 6 -0.10 0.26 -0.00 -0.12 0.05 0.00 -0.02 0.09 -0.00 + 6 6 -0.09 -0.07 0.00 -0.05 -0.03 -0.00 0.24 -0.01 -0.00 + 7 6 0.13 -0.10 -0.00 0.09 -0.02 -0.00 -0.10 -0.10 0.00 + 8 6 0.01 -0.02 0.00 0.01 0.03 0.00 -0.07 0.03 0.00 + 9 6 0.13 0.04 0.00 -0.07 -0.11 -0.00 0.00 -0.07 0.00 + 10 6 -0.11 0.02 -0.00 0.18 -0.02 -0.00 -0.01 0.02 -0.00 + 11 1 0.09 -0.03 0.00 0.25 0.15 0.00 -0.43 -0.57 0.00 + 12 1 0.28 -0.17 0.00 0.21 -0.06 0.00 0.30 -0.22 0.00 + 13 1 -0.03 -0.05 0.00 -0.08 0.04 0.00 0.14 -0.21 -0.00 + 14 1 -0.08 -0.06 0.02 0.05 -0.01 0.03 0.13 -0.05 0.06 + 15 1 -0.08 -0.06 -0.02 0.05 -0.01 -0.03 0.13 -0.05 -0.06 + 16 1 -0.07 -0.65 0.00 0.14 0.59 -0.00 0.07 0.13 0.00 + 17 1 0.31 -0.25 0.00 -0.46 0.43 -0.00 -0.09 0.08 -0.00 + 34 35 36 + A A A + Frequencies -- 1487.1381 1532.3513 1637.2115 + Red. masses -- 1.1354 2.3768 5.9837 + Frc consts -- 1.4795 3.2882 9.4499 + IR Inten -- 24.4202 37.9947 7.7879 + Atom AN X Y Z X Y Z X Y Z + 1 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 2 6 -0.02 0.03 -0.00 -0.11 0.03 0.00 0.04 0.25 -0.00 + 3 6 0.01 -0.00 -0.00 0.03 0.07 -0.00 -0.14 -0.24 0.00 + 4 6 0.01 -0.00 -0.00 0.13 -0.05 0.00 -0.08 0.17 -0.00 + 5 6 -0.02 -0.01 0.00 -0.13 -0.10 0.00 0.08 -0.25 0.00 + 6 6 0.02 0.02 -0.00 0.02 0.17 0.00 0.18 0.18 -0.00 + 7 6 0.01 -0.02 -0.00 0.13 -0.10 -0.00 -0.08 -0.11 -0.00 + 8 6 0.00 -0.09 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 + 9 6 -0.01 0.01 -0.00 -0.01 0.03 -0.00 -0.07 0.26 -0.00 + 10 6 0.02 -0.02 0.00 0.04 -0.01 0.00 0.07 -0.20 0.00 + 11 1 -0.04 -0.05 0.00 -0.33 -0.24 0.00 0.40 0.23 0.00 + 12 1 -0.04 0.01 -0.00 -0.53 0.15 -0.00 0.31 0.07 -0.00 + 13 1 -0.08 0.00 0.00 -0.52 0.12 0.00 0.05 -0.18 -0.00 + 14 1 -0.01 0.54 -0.44 0.10 -0.18 0.12 -0.04 -0.16 0.10 + 15 1 -0.01 0.54 0.44 0.10 -0.18 -0.12 -0.04 -0.16 -0.10 + 16 1 -0.02 -0.01 -0.00 -0.03 -0.03 -0.00 -0.25 -0.18 -0.00 + 17 1 -0.02 0.01 0.00 0.06 -0.03 -0.00 -0.15 -0.11 0.00 + 37 38 39 + A A A + Frequencies -- 1674.5038 1693.1294 3060.7760 + Red. masses -- 5.9135 7.0219 1.0593 + Frc consts -- 9.7693 11.8600 5.8469 + IR Inten -- 11.7981 0.4857 3.4801 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 2 6 -0.08 -0.08 0.00 -0.11 0.13 -0.00 0.00 -0.00 0.00 + 3 6 0.18 0.13 -0.00 0.11 -0.04 0.00 0.00 0.00 0.00 + 4 6 -0.17 -0.04 0.00 -0.29 0.15 -0.00 -0.00 -0.00 0.00 + 5 6 0.07 0.14 -0.00 0.26 -0.25 -0.00 0.00 0.00 -0.00 + 6 6 -0.19 -0.12 0.00 -0.28 0.05 0.00 -0.00 0.00 -0.00 + 7 6 0.17 0.02 -0.00 0.31 -0.09 -0.00 -0.00 0.00 0.00 + 8 6 0.04 -0.02 -0.00 0.03 0.01 -0.00 0.00 -0.07 -0.00 + 9 6 -0.07 0.34 -0.00 0.04 -0.16 0.00 -0.00 0.00 -0.00 + 10 6 0.14 -0.32 0.00 -0.12 0.20 -0.00 -0.00 0.00 -0.00 + 11 1 -0.20 -0.22 0.00 0.06 -0.10 0.00 -0.00 0.00 -0.00 + 12 1 0.18 -0.17 0.00 0.39 -0.05 -0.00 0.00 -0.00 0.00 + 13 1 -0.14 0.14 0.00 -0.37 0.15 0.00 0.00 -0.00 -0.00 + 14 1 -0.19 -0.07 0.03 0.04 0.03 -0.02 -0.01 0.40 0.58 + 15 1 -0.19 -0.07 -0.03 0.04 0.03 0.02 -0.01 0.40 -0.58 + 16 1 -0.29 -0.20 -0.00 0.15 0.07 0.00 0.02 -0.01 0.00 + 17 1 -0.40 -0.02 0.00 0.30 -0.07 0.00 0.00 0.01 -0.00 + 40 41 42 + A A A + Frequencies -- 3097.0839 3215.1258 3226.4167 + Red. masses -- 1.1003 1.0901 1.0923 + Frc consts -- 6.2183 6.6391 6.6994 + IR Inten -- 2.2112 4.6841 0.3994 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 3 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 + 4 6 0.00 0.00 -0.00 -0.02 -0.08 0.00 0.00 0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 -0.00 + 8 6 -0.00 0.00 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 10 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 11 1 0.00 -0.00 -0.00 0.19 -0.22 0.00 -0.06 0.07 -0.00 + 12 1 -0.00 0.00 0.00 0.29 0.91 -0.00 -0.01 -0.02 0.00 + 13 1 -0.00 0.00 -0.00 0.02 0.04 0.00 0.32 0.94 0.00 + 14 1 -0.01 0.43 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 + 15 1 0.01 -0.43 0.56 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 + 17 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 + 43 44 45 + A A A + Frequencies -- 3241.0059 3244.5194 3269.0375 + Red. masses -- 1.0942 1.0882 1.1052 + Frc consts -- 6.7721 6.7494 6.9586 + IR Inten -- 1.6673 2.4516 8.6470 + Atom AN X Y Z X Y Z X Y Z + 1 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 3 6 0.06 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 4 6 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 9 6 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.07 0.03 -0.00 + 10 6 0.00 0.00 -0.00 -0.04 -0.06 0.00 -0.03 -0.05 0.00 + 11 1 -0.64 0.70 -0.00 -0.04 0.04 -0.00 -0.00 0.00 -0.00 + 12 1 0.09 0.28 -0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 + 13 1 -0.03 -0.08 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 + 14 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 + 15 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 + 16 1 0.03 -0.01 0.00 -0.55 0.16 -0.00 0.78 -0.24 0.00 + 17 1 -0.03 -0.04 0.00 0.46 0.67 -0.00 0.32 0.47 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 35 and mass 78.91834 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Molecular mass: 193.97311 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 562.949823917.725824469.37461 + X 0.99991 -0.01323 -0.00000 + Y 0.01323 0.99991 0.00000 + Z 0.00000 -0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.15386 0.02211 0.01938 + Rotational constants (GHZ): 3.20587 0.46066 0.40380 + Zero-point vibrational energy 351484.8 (Joules/Mol) + 84.00689 (Kcal/Mol) + Warning -- explicit consideration of 9 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 154.46 275.67 323.28 404.96 422.76 + (Kelvin) 612.49 640.11 669.37 856.85 893.88 + 993.89 1080.66 1123.03 1181.37 1282.12 + 1302.77 1313.58 1365.82 1374.89 1456.77 + 1484.44 1513.62 1598.83 1631.58 1706.56 + 1719.25 1770.16 1812.22 1838.78 1935.71 + 1940.29 2034.13 2125.92 2139.66 2204.71 + 2355.58 2409.24 2436.04 4403.77 4456.01 + 4625.85 4642.09 4663.08 4668.14 4703.42 + + Zero-point correction= 0.133873 (Hartree/Particle) + Thermal correction to Energy= 0.141393 + Thermal correction to Enthalpy= 0.142337 + Thermal correction to Gibbs Free Energy= 0.100346 + Sum of electronic and zero-point Energies= -2906.916371 + Sum of electronic and thermal Energies= -2906.908852 + Sum of electronic and thermal Enthalpies= -2906.907907 + Sum of electronic and thermal Free Energies= -2906.949898 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 88.725 29.524 88.377 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 41.693 + Rotational 0.889 2.981 30.667 + Vibrational 86.948 23.562 16.016 + Vibration 1 0.606 1.943 3.316 + Vibration 2 0.634 1.851 2.212 + Vibration 3 0.649 1.803 1.921 + Vibration 4 0.681 1.708 1.525 + Vibration 5 0.689 1.685 1.452 + Vibration 6 0.788 1.414 0.873 + Vibration 7 0.804 1.372 0.811 + Vibration 8 0.823 1.327 0.751 + Vibration 9 0.953 1.041 0.457 + Q Log10(Q) Ln(Q) + Total Bot 0.698081D-46 -46.156094 -106.278335 + Total V=0 0.263867D+16 15.421385 35.509052 + Vib (Bot) 0.584950D-60 -60.232881 -138.691335 + Vib (Bot) 1 0.190881D+01 0.280764 0.646482 + Vib (Bot) 2 0.104395D+01 0.018678 0.043008 + Vib (Bot) 3 0.878591D+00 -0.056213 -0.129435 + Vib (Bot) 4 0.682565D+00 -0.165856 -0.381897 + Vib (Bot) 5 0.649458D+00 -0.187449 -0.431618 + Vib (Bot) 6 0.410666D+00 -0.386511 -0.889974 + Vib (Bot) 7 0.387046D+00 -0.412237 -0.949212 + Vib (Bot) 8 0.364006D+00 -0.438892 -1.010586 + Vib (Bot) 9 0.251879D+00 -0.598808 -1.378807 + Vib (V=0) 0.221105D+02 1.344598 3.096052 + Vib (V=0) 1 0.247321D+01 0.393262 0.905518 + Vib (V=0) 2 0.165751D+01 0.219455 0.505315 + Vib (V=0) 3 0.151090D+01 0.179236 0.412707 + Vib (V=0) 4 0.134611D+01 0.129079 0.297216 + Vib (V=0) 5 0.131963D+01 0.120453 0.277352 + Vib (V=0) 6 0.114703D+01 0.059575 0.137175 + Vib (V=0) 7 0.113230D+01 0.053962 0.124252 + Vib (V=0) 8 0.111847D+01 0.048623 0.111958 + Vib (V=0) 9 0.105986D+01 0.025248 0.058137 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.106186D+09 8.026066 18.480700 + Rotational 0.112388D+07 6.050721 13.932300 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 35 -0.000044522 -0.000005282 -0.000002888 + 2 6 0.000124039 0.000206471 0.000124977 + 3 6 0.000132970 -0.000152790 -0.000094393 + 4 6 -0.000165847 -0.000027730 -0.000015469 + 5 6 0.000049214 0.000187936 0.000114595 + 6 6 -0.000010099 -0.000294005 -0.000178710 + 7 6 -0.000195230 -0.000015902 -0.000008176 + 8 6 0.000100590 0.000320302 0.000193509 + 9 6 -0.000047071 -0.000171860 -0.000103172 + 10 6 0.000094508 0.000069835 0.000040806 + 11 1 -0.000010883 0.000002978 0.000001878 + 12 1 0.000016592 -0.000002726 -0.000001770 + 13 1 0.000021104 0.000013450 0.000008022 + 14 1 -0.000032285 -0.000051077 -0.000031027 + 15 1 -0.000032107 -0.000051473 -0.000031057 + 16 1 -0.000019292 -0.000025239 -0.000015189 + 17 1 0.000018318 -0.000002887 -0.000001934 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000320302 RMS 0.000106814 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000155713 RMS 0.000043492 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00696 0.01167 0.01562 0.01782 0.01941 + Eigenvalues --- 0.02049 0.02336 0.02475 0.02946 0.03380 + Eigenvalues --- 0.03466 0.03490 0.05375 0.05734 0.07267 + Eigenvalues --- 0.08717 0.10649 0.11408 0.11991 0.12226 + Eigenvalues --- 0.13136 0.16666 0.17615 0.18326 0.20500 + Eigenvalues --- 0.20598 0.22514 0.24288 0.25568 0.27143 + Eigenvalues --- 0.31408 0.33407 0.34113 0.35029 0.36470 + Eigenvalues --- 0.36704 0.37046 0.37329 0.37488 0.39105 + Eigenvalues --- 0.42572 0.47076 0.49510 0.52946 0.57497 + Angle between quadratic step and forces= 36.88 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00021166 RMS(Int)= 0.00000007 + Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 3.59041 -0.00004 0.00000 -0.00016 -0.00016 3.59025 + R2 2.62995 -0.00016 0.00000 -0.00056 -0.00056 2.62939 + R3 2.63313 0.00014 0.00000 0.00051 0.00051 2.63364 + R4 2.63221 0.00009 0.00000 0.00040 0.00040 2.63261 + R5 2.05144 -0.00001 0.00000 -0.00002 -0.00002 2.05142 + R6 2.62283 -0.00008 0.00000 -0.00037 -0.00037 2.62246 + R7 2.05487 -0.00000 0.00000 -0.00001 -0.00001 2.05486 + R8 2.65227 0.00014 0.00000 0.00065 0.00065 2.65293 + R9 2.77607 -0.00003 0.00000 -0.00010 -0.00010 2.77597 + R10 2.61183 -0.00009 0.00000 -0.00038 -0.00038 2.61145 + R11 2.86090 -0.00011 0.00000 -0.00059 -0.00059 2.86031 + R12 2.05348 -0.00001 0.00000 -0.00003 -0.00003 2.05345 + R13 2.87205 -0.00012 0.00000 -0.00060 -0.00060 2.87146 + R14 2.07935 0.00004 0.00000 0.00018 0.00018 2.07953 + R15 2.07935 0.00004 0.00000 0.00018 0.00018 2.07953 + R16 2.53644 0.00013 0.00000 0.00025 0.00025 2.53669 + R17 2.04886 0.00002 0.00000 0.00004 0.00004 2.04890 + R18 2.05002 -0.00001 0.00000 -0.00003 -0.00003 2.04999 + A1 2.08333 0.00003 0.00000 0.00030 0.00030 2.08363 + A2 2.08023 -0.00005 0.00000 -0.00037 -0.00037 2.07985 + A3 2.11963 0.00002 0.00000 0.00007 0.00007 2.11970 + A4 2.09472 -0.00002 0.00000 -0.00011 -0.00011 2.09461 + A5 2.08787 0.00002 0.00000 0.00026 0.00026 2.08814 + A6 2.10060 -0.00000 0.00000 -0.00016 -0.00016 2.10044 + A7 2.07784 0.00002 0.00000 0.00010 0.00010 2.07793 + A8 2.09381 -0.00002 0.00000 -0.00023 -0.00023 2.09358 + A9 2.11154 0.00001 0.00000 0.00013 0.00013 2.11167 + A10 2.09970 0.00001 0.00000 0.00006 0.00006 2.09976 + A11 2.29323 0.00002 0.00000 0.00005 0.00005 2.29328 + A12 1.89025 -0.00003 0.00000 -0.00011 -0.00011 1.89015 + A13 2.11167 -0.00005 0.00000 -0.00026 -0.00026 2.11142 + A14 1.90260 -0.00003 0.00000 -0.00026 -0.00026 1.90234 + A15 2.26891 0.00008 0.00000 0.00052 0.00052 2.26943 + A16 2.06281 0.00002 0.00000 0.00014 0.00014 2.06295 + A17 2.09925 -0.00004 0.00000 -0.00040 -0.00040 2.09885 + A18 2.12112 0.00002 0.00000 0.00026 0.00026 2.12138 + A19 1.78439 0.00009 0.00000 0.00051 0.00051 1.78490 + A20 1.95381 -0.00001 0.00000 0.00025 0.00025 1.95406 + A21 1.95381 -0.00001 0.00000 0.00025 0.00025 1.95406 + A22 1.95058 -0.00002 0.00000 0.00001 0.00001 1.95059 + A23 1.95058 -0.00002 0.00000 0.00001 0.00001 1.95059 + A24 1.87206 -0.00003 0.00000 -0.00095 -0.00095 1.87111 + A25 1.93419 -0.00003 0.00000 -0.00016 -0.00016 1.93403 + A26 2.14562 -0.00002 0.00000 -0.00016 -0.00016 2.14546 + A27 2.20338 0.00005 0.00000 0.00031 0.00031 2.20370 + A28 1.91335 -0.00000 0.00000 0.00002 0.00002 1.91336 + A29 2.16545 -0.00001 0.00000 -0.00013 -0.00013 2.16532 + A30 2.20439 0.00002 0.00000 0.00011 0.00011 2.20450 + D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D8 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D10 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 + D23 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 + D24 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 + D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D27 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 + D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 + D29 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D30 -2.09021 -0.00002 0.00000 -0.00043 -0.00043 -2.09064 + D31 2.09021 0.00002 0.00000 0.00043 0.00043 2.09064 + D32 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D33 1.05138 -0.00002 0.00000 -0.00043 -0.00043 1.05095 + D34 -1.05138 0.00002 0.00000 0.00043 0.00043 -1.05095 + D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 + D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D37 2.09246 0.00003 0.00000 0.00061 0.00061 2.09306 + D38 -1.04913 0.00003 0.00000 0.00060 0.00060 -1.04853 + D39 -2.09247 -0.00003 0.00000 -0.00059 -0.00059 -2.09306 + D40 1.04912 -0.00003 0.00000 -0.00060 -0.00060 1.04853 + D41 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 + D42 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D43 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 + D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.000156 0.000450 YES + RMS Force 0.000043 0.000300 YES + Maximum Displacement 0.000684 0.001800 YES + RMS Displacement 0.000212 0.001200 YES + Predicted change in Energy=-4.423262D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.9 -DE/DX = 0.0 ! + ! R2 R(2,3) 1.3917 -DE/DX = -0.0002 ! + ! R3 R(2,7) 1.3934 -DE/DX = 0.0001 ! + ! R4 R(3,4) 1.3929 -DE/DX = 0.0001 ! + ! R5 R(3,11) 1.0856 -DE/DX = 0.0 ! + ! R6 R(4,5) 1.3879 -DE/DX = -0.0001 ! + ! R7 R(4,12) 1.0874 -DE/DX = 0.0 ! + ! R8 R(5,6) 1.4035 -DE/DX = 0.0001 ! + ! R9 R(5,10) 1.469 -DE/DX = 0.0 ! + ! R10 R(6,7) 1.3821 -DE/DX = -0.0001 ! + ! R11 R(6,8) 1.5139 -DE/DX = -0.0001 ! + ! R12 R(7,13) 1.0867 -DE/DX = 0.0 ! + ! R13 R(8,9) 1.5198 -DE/DX = -0.0001 ! + ! R14 R(8,14) 1.1003 -DE/DX = 0.0 ! + ! R15 R(8,15) 1.1003 -DE/DX = 0.0 ! + ! R16 R(9,10) 1.3422 -DE/DX = 0.0001 ! + ! R17 R(9,16) 1.0842 -DE/DX = 0.0 ! + ! R18 R(10,17) 1.0848 -DE/DX = 0.0 ! + ! A1 A(1,2,3) 119.3659 -DE/DX = 0.0 ! + ! A2 A(1,2,7) 119.1882 -DE/DX = 0.0 ! + ! A3 A(3,2,7) 121.4459 -DE/DX = 0.0 ! + ! A4 A(2,3,4) 120.0185 -DE/DX = 0.0 ! + ! A5 A(2,3,11) 119.6263 -DE/DX = 0.0 ! + ! A6 A(4,3,11) 120.3552 -DE/DX = 0.0 ! + ! A7 A(3,4,5) 119.0512 -DE/DX = 0.0 ! + ! A8 A(3,4,12) 119.9665 -DE/DX = 0.0 ! + ! A9 A(5,4,12) 120.9822 -DE/DX = 0.0 ! + ! A10 A(4,5,6) 120.3039 -DE/DX = 0.0 ! + ! A11 A(4,5,10) 131.3926 -DE/DX = 0.0 ! + ! A12 A(6,5,10) 108.3035 -DE/DX = 0.0 ! + ! A13 A(5,6,7) 120.99 -DE/DX = -0.0001 ! + ! A14 A(5,6,8) 109.0108 -DE/DX = 0.0 ! + ! A15 A(7,6,8) 129.9992 -DE/DX = 0.0001 ! + ! A16 A(2,7,6) 118.1905 -DE/DX = 0.0 ! + ! A17 A(2,7,13) 120.2781 -DE/DX = 0.0 ! + ! A18 A(6,7,13) 121.5314 -DE/DX = 0.0 ! + ! A19 A(6,8,9) 102.2382 -DE/DX = 0.0001 ! + ! A20 A(6,8,14) 111.945 -DE/DX = 0.0 ! + ! A21 A(6,8,15) 111.945 -DE/DX = 0.0 ! + ! A22 A(9,8,14) 111.7603 -DE/DX = 0.0 ! + ! A23 A(9,8,15) 111.7601 -DE/DX = 0.0 ! + ! A24 A(14,8,15) 107.2611 -DE/DX = 0.0 ! + ! A25 A(8,9,10) 110.8208 -DE/DX = 0.0 ! + ! A26 A(8,9,16) 122.9348 -DE/DX = 0.0 ! + ! A27 A(10,9,16) 126.2444 -DE/DX = 0.0 ! + ! A28 A(5,10,9) 109.6266 -DE/DX = 0.0 ! + ! A29 A(5,10,17) 124.0713 -DE/DX = 0.0 ! + ! A30 A(9,10,17) 126.3021 -DE/DX = 0.0 ! + ! D1 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D2 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! + ! D3 D(7,2,3,4) -0.0001 -DE/DX = 0.0 ! + ! D4 D(7,2,3,11) 179.9999 -DE/DX = 0.0 ! + ! D5 D(1,2,7,6) 179.9999 -DE/DX = 0.0 ! + ! D6 D(1,2,7,13) -0.0001 -DE/DX = 0.0 ! + ! D7 D(3,2,7,6) 0.0001 -DE/DX = 0.0 ! + ! D8 D(3,2,7,13) 180.0001 -DE/DX = 0.0 ! + ! D9 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! + ! D10 D(2,3,4,12) -180.0 -DE/DX = 0.0 ! + ! D11 D(11,3,4,5) -180.0 -DE/DX = 0.0 ! + ! D12 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! + ! D13 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D14 D(3,4,5,10) 179.9998 -DE/DX = 0.0 ! + ! D15 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! + ! D16 D(12,4,5,10) -0.0001 -DE/DX = 0.0 ! + ! D17 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! + ! D18 D(4,5,6,8) 179.9998 -DE/DX = 0.0 ! + ! D19 D(10,5,6,7) 180.0001 -DE/DX = 0.0 ! + ! D20 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! + ! D21 D(4,5,10,9) 179.9999 -DE/DX = 0.0 ! + ! D22 D(4,5,10,17) 0.0002 -DE/DX = 0.0 ! + ! D23 D(6,5,10,9) -0.0003 -DE/DX = 0.0 ! + ! D24 D(6,5,10,17) 180.0 -DE/DX = 0.0 ! + ! D25 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! + ! D26 D(5,6,7,13) 180.0 -DE/DX = 0.0 ! + ! D27 D(8,6,7,2) 180.0002 -DE/DX = 0.0 ! + ! D28 D(8,6,7,13) 0.0002 -DE/DX = 0.0 ! + ! D29 D(5,6,8,9) 0.0003 -DE/DX = 0.0 ! + ! D30 D(5,6,8,14) -119.7599 -DE/DX = 0.0 ! + ! D31 D(5,6,8,15) 119.7604 -DE/DX = 0.0 ! + ! D32 D(7,6,8,9) -179.9999 -DE/DX = 0.0 ! + ! D33 D(7,6,8,14) 60.2399 -DE/DX = 0.0 ! + ! D34 D(7,6,8,15) -60.2398 -DE/DX = 0.0 ! + ! D35 D(6,8,9,10) -0.0005 -DE/DX = 0.0 ! + ! D36 D(6,8,9,16) 179.9998 -DE/DX = 0.0 ! + ! D37 D(14,8,9,10) 119.889 -DE/DX = 0.0 ! + ! D38 D(14,8,9,16) -60.1107 -DE/DX = 0.0 ! + ! D39 D(15,8,9,10) -119.8899 -DE/DX = 0.0 ! + ! D40 D(15,8,9,16) 60.1104 -DE/DX = 0.0 ! + ! D41 D(8,9,10,5) 0.0005 -DE/DX = 0.0 ! + ! D42 D(8,9,10,17) -179.9998 -DE/DX = 0.0 ! + ! D43 D(16,9,10,5) -179.9999 -DE/DX = 0.0 ! + ! D44 D(16,9,10,17) -0.0002 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.833501D+00 0.211855D+01 0.706672D+01 + x -0.830329D+00 -0.211049D+01 -0.703983D+01 + y 0.586725D-01 0.149131D+00 0.497446D+00 + z 0.428324D-01 0.108869D+00 0.363148D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.984961D+02 0.145956D+02 0.162398D+02 + aniso 0.915640D+02 0.135684D+02 0.150969D+02 + xx 0.149326D+03 0.221278D+02 0.246205D+02 + yx -0.382200D+01 -0.566362D+00 -0.630163D+00 + yy 0.862751D+02 0.127847D+02 0.142248D+02 + zx -0.322487D+01 -0.477876D+00 -0.531709D+00 + zy 0.256479D+02 0.380062D+01 0.422876D+01 + zz 0.598872D+02 0.887436D+01 0.987406D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 35 -0.88300702 -1.24843617 -7.63238923 + 6 -0.20140765 -0.28478143 -4.24154135 + 6 1.29343059 1.82858467 -3.77703283 + 6 1.80944463 2.55812874 -1.30113940 + 6 0.81370795 1.15039252 0.67522491 + 6 -0.69076941 -0.97660414 0.17826207 + 6 -1.21132399 -1.71256695 -2.27307007 + 6 -1.51207249 -2.13773992 2.66059980 + 6 -0.28050464 -0.39654987 4.58418817 + 6 1.02306095 1.44637747 3.42751921 + 1 2.05172957 2.90063715 -5.35313532 + 1 2.97760002 4.20963964 -0.94003661 + 1 -2.37399001 -3.35632029 -2.67687854 + 1 -0.84790280 -4.09815585 2.85893927 + 1 -3.58176802 -2.16443760 2.85893118 + 1 -0.46792002 -0.66149617 6.60718245 + 1 2.08188057 2.94331491 4.34438600 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.833501D+00 0.211855D+01 0.706672D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.833501D+00 0.211855D+01 0.706672D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.984961D+02 0.145956D+02 0.162398D+02 + aniso 0.915640D+02 0.135684D+02 0.150969D+02 + xx 0.633053D+02 0.938087D+01 0.104376D+02 + yx 0.269639D+02 0.399563D+01 0.444574D+01 + yy 0.823539D+02 0.122036D+02 0.135783D+02 + zx 0.441729D+00 0.654575D-01 0.728313D-01 + zy 0.625206D+00 0.926460D-01 0.103083D+00 + zz 0.149829D+03 0.222024D+02 0.247035D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\Freq\RwB97XD\MIDIx\C9H7Br1\RPATON\25-Sep-2024\0\\#N Ge + om=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/MIDIx Freq\\arbr37_ + 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.00001010,0.00029401,0.00017871,0.00019523,0.00001590,0.00000818,-0.00 + 010059,-0.00032030,-0.00019351,0.00004707,0.00017186,0.00010317,-0.000 + 09451,-0.00006984,-0.00004081,0.00001088,-0.00000298,-0.00000188,-0.00 + 001659,0.00000273,0.00000177,-0.00002110,-0.00001345,-0.00000802,0.000 + 03228,0.00005108,0.00003103,0.00003211,0.00005147,0.00003106,0.0000192 + 9,0.00002524,0.00001519,-0.00001832,0.00000289,0.00000193\\\@ + The archive entry for this job was punched. + + + NEVER TEACH A PIG TO SING. + IT WASTES YOUR TIME AND ANNOYS THE PIG. + -- SEEN ON A GREETING CARD + Job cpu time: 0 days 0 hours 8 minutes 5.6 seconds. + Elapsed time: 0 days 0 hours 0 minutes 20.7 seconds. + File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 15:28:45 2024. diff --git a/tests/arbr12/testing/fukui/arbr37_wb97xd_oxd.log b/tests/arbr12/testing/fukui/arbr37_wb97xd_oxd.log new file mode 100644 index 0000000..1027f82 --- /dev/null +++ b/tests/arbr12/testing/fukui/arbr37_wb97xd_oxd.log @@ -0,0 +1,3500 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr37_wb97xd_oxd.com + Output=arbr37_wb97xd_oxd.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/fukui/Gau-1689519.inp" -scrdir="/home/rpaton/opt/midi/fukui/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 1689520. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 27-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ----------------------------------- + # pop=(nbo6,hirshfeld) wb97xd/midix + ----------------------------------- + 1/38=1,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1,79=1,113=1,114=1,124=3103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr37_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 1 Multiplicity = 2 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br(1+,2) + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 47 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254101165 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(UwB97XD) = -2906.75329832 A.U. after 22 cycles + NFock= 22 Conv=0.37D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7732 S= 0.5115 + = 0.000000000000E+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7732, after 0.7502 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -480.32994 -62.76314 -56.35211 -56.34864 -56.34741 + Alpha occ. eigenvalues -- -10.50117 -10.46198 -10.45415 -10.45120 -10.43990 + Alpha occ. eigenvalues -- -10.43916 -10.43693 -10.43577 -10.42509 -9.07148 + Alpha occ. eigenvalues -- -6.85595 -6.84422 -6.84002 -2.95927 -2.95553 + Alpha occ. eigenvalues -- -2.95272 -2.94249 -2.94234 -1.20779 -1.15231 + Alpha occ. eigenvalues -- -1.08383 -1.05840 -1.01055 -0.98672 -0.90991 + Alpha occ. eigenvalues -- -0.86418 -0.84738 -0.79704 -0.75360 -0.72444 + Alpha occ. eigenvalues -- -0.72233 -0.71385 -0.70103 -0.66587 -0.66251 + Alpha occ. eigenvalues -- -0.63823 -0.62382 -0.60996 -0.60146 -0.54800 + Alpha occ. eigenvalues -- -0.53279 -0.51907 -0.49213 + Alpha virt. eigenvalues -- -0.16109 -0.12195 -0.08710 -0.07011 0.04085 + Alpha virt. eigenvalues -- 0.05037 0.05321 0.06213 0.08119 0.09214 + Alpha virt. eigenvalues -- 0.10959 0.11523 0.12271 0.14560 0.18607 + Alpha virt. eigenvalues -- 0.21071 0.23709 0.25235 0.29397 0.34750 + Alpha virt. eigenvalues -- 0.36212 0.39191 0.39619 0.42542 0.44267 + Alpha virt. eigenvalues -- 0.44965 0.46735 0.46936 0.47830 0.49409 + Alpha virt. eigenvalues -- 0.51829 0.52524 0.54999 0.57299 0.57818 + Alpha virt. eigenvalues -- 0.60114 0.61092 0.65023 0.67003 0.69802 + Alpha virt. eigenvalues -- 0.71658 0.74788 0.75438 0.75911 0.77787 + Alpha virt. eigenvalues -- 0.78372 0.79769 0.80640 0.80874 0.82582 + Alpha virt. eigenvalues -- 0.82882 0.84467 0.86248 0.87386 0.87966 + Alpha virt. eigenvalues -- 0.88117 0.90918 0.92439 0.92995 0.96584 + Alpha virt. eigenvalues -- 0.96648 1.00476 1.01754 1.05478 1.11898 + Alpha virt. eigenvalues -- 1.19693 1.24220 1.34590 1.39201 1.43622 + Alpha virt. eigenvalues -- 1.49939 1.53013 1.63805 1.79530 + Beta occ. eigenvalues -- -480.32948 -62.76282 -56.35195 -56.34748 -56.34718 + Beta occ. eigenvalues -- -10.49772 -10.45955 -10.45009 -10.45001 -10.43995 + Beta occ. eigenvalues -- -10.43849 -10.43733 -10.43575 -10.42539 -9.07087 + Beta occ. eigenvalues -- -6.85578 -6.84246 -6.83976 -2.95892 -2.95477 + Beta occ. eigenvalues -- -2.95264 -2.94172 -2.94164 -1.20102 -1.14457 + Beta occ. eigenvalues -- -1.07709 -1.05471 -1.00167 -0.98256 -0.90472 + Beta occ. eigenvalues -- -0.85896 -0.84325 -0.79513 -0.75060 -0.71987 + Beta occ. eigenvalues -- -0.71419 -0.71105 -0.69830 -0.66319 -0.64635 + Beta occ. eigenvalues -- -0.63589 -0.62135 -0.60791 -0.57794 -0.53013 + Beta occ. eigenvalues -- -0.51830 -0.50741 + Beta virt. eigenvalues -- -0.30235 -0.13211 -0.11019 -0.08110 -0.05124 + Beta virt. eigenvalues -- 0.04228 0.05123 0.06342 0.06530 0.08212 + Beta virt. eigenvalues -- 0.09476 0.11097 0.11775 0.12592 0.14757 + Beta virt. eigenvalues -- 0.19108 0.21308 0.24039 0.25578 0.29706 + Beta virt. eigenvalues -- 0.35120 0.36383 0.39477 0.39760 0.42732 + Beta virt. eigenvalues -- 0.44626 0.45206 0.47787 0.47827 0.48189 + Beta virt. eigenvalues -- 0.49855 0.52025 0.52685 0.55641 0.57398 + Beta virt. eigenvalues -- 0.57968 0.60249 0.61949 0.65358 0.67662 + Beta virt. eigenvalues -- 0.70157 0.71948 0.74935 0.75935 0.76144 + Beta virt. eigenvalues -- 0.77957 0.79103 0.80022 0.81002 0.81160 + Beta virt. eigenvalues -- 0.83019 0.83283 0.84518 0.86319 0.87465 + Beta virt. eigenvalues -- 0.88378 0.88676 0.91080 0.92710 0.93493 + Beta virt. eigenvalues -- 0.96768 0.97006 1.00681 1.01841 1.05623 + Beta virt. eigenvalues -- 1.12054 1.19883 1.24374 1.34777 1.39518 + Beta virt. eigenvalues -- 1.43912 1.50165 1.53316 1.64032 1.79628 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.655915 0.250423 -0.036621 0.001495 0.000256 0.002034 + 2 C 0.250423 5.100250 0.405343 -0.028173 -0.043318 -0.015792 + 3 C -0.036621 0.405343 4.973637 0.528247 -0.032468 -0.033859 + 4 C 0.001495 -0.028173 0.528247 4.872521 0.388758 -0.027327 + 5 C 0.000256 -0.043318 -0.032468 0.388758 5.139537 0.401807 + 6 C 0.002034 -0.015792 -0.033859 -0.027327 0.401807 5.151707 + 7 C -0.038847 0.427025 -0.046465 -0.018470 -0.022186 0.473785 + 8 C -0.000011 -0.000016 0.000637 0.000749 -0.056097 0.280741 + 9 C 0.000000 -0.000166 -0.000097 0.001136 -0.075520 -0.091705 + 10 C 0.000002 0.000715 -0.000371 0.012496 0.402266 -0.041765 + 11 H 0.000839 -0.017759 0.383596 -0.011270 0.002281 0.000037 + 12 H -0.000035 0.002152 -0.013133 0.386171 -0.017062 0.002077 + 13 H 0.000816 -0.014229 0.001829 -0.000019 0.001922 -0.008648 + 14 H -0.000000 0.000047 -0.000002 -0.000008 0.000919 -0.019947 + 15 H -0.000000 0.000047 -0.000002 -0.000008 0.000919 -0.019947 + 16 H -0.000000 0.000001 0.000001 -0.000004 0.002698 0.002181 + 17 H -0.000000 -0.000005 0.000027 -0.001175 -0.013766 0.001564 + 7 8 9 10 11 12 + 1 Br -0.038847 -0.000011 0.000000 0.000002 0.000839 -0.000035 + 2 C 0.427025 -0.000016 -0.000166 0.000715 -0.017759 0.002152 + 3 C -0.046465 0.000637 -0.000097 -0.000371 0.383596 -0.013133 + 4 C -0.018470 0.000749 0.001136 0.012496 -0.011270 0.386171 + 5 C -0.022186 -0.056097 -0.075520 0.402266 0.002281 -0.017062 + 6 C 0.473785 0.280741 -0.091705 -0.041765 0.000037 0.002077 + 7 C 4.914754 0.009150 0.002234 0.000663 0.002024 -0.000110 + 8 C 0.009150 5.180988 0.370484 -0.094214 0.000003 -0.000037 + 9 C 0.002234 0.370484 5.028226 0.547933 0.000000 0.000084 + 10 C 0.000663 -0.094214 0.547933 4.899559 -0.000006 -0.002899 + 11 H 0.002024 0.000003 0.000000 -0.000006 0.367460 -0.003029 + 12 H -0.000110 -0.000037 0.000084 -0.002899 -0.003029 0.374785 + 13 H 0.378638 -0.003286 0.000061 -0.000069 -0.000035 0.000004 + 14 H -0.003601 0.372754 -0.025024 0.001019 -0.000000 0.000001 + 15 H -0.003601 0.372754 -0.025025 0.001019 -0.000000 0.000001 + 16 H -0.000003 -0.014196 0.380985 -0.014172 -0.000000 -0.000001 + 17 H -0.000008 0.002667 -0.011426 0.381140 -0.000000 0.000925 + 13 14 15 16 17 + 1 Br 0.000816 -0.000000 -0.000000 -0.000000 -0.000000 + 2 C -0.014229 0.000047 0.000047 0.000001 -0.000005 + 3 C 0.001829 -0.000002 -0.000002 0.000001 0.000027 + 4 C -0.000019 -0.000008 -0.000008 -0.000004 -0.001175 + 5 C 0.001922 0.000919 0.000919 0.002698 -0.013766 + 6 C -0.008648 -0.019947 -0.019947 0.002181 0.001564 + 7 C 0.378638 -0.003601 -0.003601 -0.000003 -0.000008 + 8 C -0.003286 0.372754 0.372754 -0.014196 0.002667 + 9 C 0.000061 -0.025024 -0.025025 0.380985 -0.011426 + 10 C -0.000069 0.001019 0.001019 -0.014172 0.381140 + 11 H -0.000035 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000004 0.000001 0.000001 -0.000001 0.000925 + 13 H 0.373865 0.000463 0.000463 -0.000001 0.000001 + 14 H 0.000463 0.396324 -0.016292 -0.000639 -0.000064 + 15 H 0.000463 -0.016292 0.396325 -0.000639 -0.000064 + 16 H -0.000001 -0.000639 -0.000639 0.355596 -0.001942 + 17 H 0.000001 -0.000064 -0.000064 -0.001942 0.364888 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Br 0.195484 -0.045709 -0.002509 0.000218 0.000033 0.000245 + 2 C -0.045709 0.290307 0.028096 -0.007025 -0.004664 -0.007758 + 3 C -0.002509 0.028096 -0.008601 -0.021288 -0.006174 -0.001044 + 4 C 0.000218 -0.007025 -0.021288 0.052986 0.036754 -0.001681 + 5 C 0.000033 -0.004664 -0.006174 0.036754 0.216572 0.036906 + 6 C 0.000245 -0.007758 -0.001044 -0.001681 0.036906 0.090005 + 7 C -0.001683 0.025584 -0.001652 -0.000460 -0.004877 -0.020147 + 8 C 0.000000 0.000023 -0.000020 0.000002 -0.000138 0.006128 + 9 C -0.000000 0.000018 0.000010 -0.000159 -0.017132 -0.008465 + 10 C -0.000000 0.000052 0.000237 -0.003609 -0.050723 -0.004653 + 11 H -0.000019 -0.000423 0.000479 -0.000061 0.000034 -0.000012 + 12 H 0.000000 0.000031 -0.000111 -0.000092 -0.000534 0.000018 + 13 H -0.000048 -0.000301 0.000006 -0.000007 0.000036 0.000002 + 14 H 0.000000 -0.000010 -0.000001 0.000005 0.000216 0.000353 + 15 H 0.000000 -0.000010 -0.000001 0.000005 0.000216 0.000353 + 16 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 0.000013 + 17 H -0.000000 0.000000 -0.000001 0.000093 -0.000105 0.000015 + 7 8 9 10 11 12 + 1 Br -0.001683 0.000000 -0.000000 -0.000000 -0.000019 0.000000 + 2 C 0.025584 0.000023 0.000018 0.000052 -0.000423 0.000031 + 3 C -0.001652 -0.000020 0.000010 0.000237 0.000479 -0.000111 + 4 C -0.000460 0.000002 -0.000159 -0.003609 -0.000061 -0.000092 + 5 C -0.004877 -0.000138 -0.017132 -0.050723 0.000034 -0.000534 + 6 C -0.020147 0.006128 -0.008465 -0.004653 -0.000012 0.000018 + 7 C -0.050735 -0.000777 0.000296 0.000372 0.000007 -0.000015 + 8 C -0.000777 -0.027141 -0.017892 -0.004548 -0.000000 0.000001 + 9 C 0.000296 -0.017892 0.381069 0.047849 0.000000 -0.000001 + 10 C 0.000372 -0.004548 0.047849 -0.017198 -0.000000 0.000050 + 11 H 0.000007 -0.000000 0.000000 -0.000000 -0.000819 0.000052 + 12 H -0.000015 0.000001 -0.000001 0.000050 0.000052 -0.003082 + 13 H 0.000783 0.000055 0.000001 -0.000000 0.000000 -0.000000 + 14 H -0.000093 0.002689 -0.002373 0.000003 0.000000 -0.000000 + 15 H -0.000093 0.002689 -0.002373 0.000003 0.000000 -0.000000 + 16 H 0.000000 -0.000555 -0.003239 -0.001067 0.000000 0.000000 + 17 H -0.000001 -0.000016 -0.000558 0.000697 0.000000 -0.000011 + 13 14 15 16 17 + 1 Br -0.000048 0.000000 0.000000 0.000000 -0.000000 + 2 C -0.000301 -0.000010 -0.000010 -0.000000 0.000000 + 3 C 0.000006 -0.000001 -0.000001 -0.000000 -0.000001 + 4 C -0.000007 0.000005 0.000005 -0.000000 0.000093 + 5 C 0.000036 0.000216 0.000216 -0.000002 -0.000105 + 6 C 0.000002 0.000353 0.000353 0.000013 0.000015 + 7 C 0.000783 -0.000093 -0.000093 0.000000 -0.000001 + 8 C 0.000055 0.002689 0.002689 -0.000555 -0.000016 + 9 C 0.000001 -0.002373 -0.002373 -0.003239 -0.000558 + 10 C -0.000000 0.000003 0.000003 -0.001067 0.000697 + 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H -0.000000 -0.000000 -0.000000 0.000000 -0.000011 + 13 H 0.000568 -0.000006 -0.000006 0.000000 -0.000000 + 14 H -0.000006 0.003322 -0.000681 0.000056 0.000000 + 15 H -0.000006 -0.000681 0.003322 0.000056 0.000000 + 16 H 0.000000 0.000056 0.000056 -0.013811 0.000060 + 17 H -0.000000 0.000000 0.000000 0.000060 -0.000832 + Mulliken charges and spin densities: + 1 2 + 1 Br 0.163735 0.146012 + 2 C -0.066544 0.278210 + 3 C -0.130298 -0.012570 + 4 C -0.105117 0.055683 + 5 C -0.080944 0.206418 + 6 C -0.056944 0.090277 + 7 C -0.074983 -0.053490 + 8 C -0.423069 -0.039500 + 9 C -0.102180 0.377051 + 10 C -0.093316 -0.032535 + 11 H 0.275860 -0.000761 + 12 H 0.270107 -0.003692 + 13 H 0.268225 0.001083 + 14 H 0.294049 0.003481 + 15 H 0.294049 0.003481 + 16 H 0.290135 -0.018488 + 17 H 0.277238 -0.000659 + Sum of Mulliken charges = 1.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Br 0.163735 0.146012 + 2 C -0.066544 0.278210 + 3 C 0.145561 -0.013331 + 4 C 0.164990 0.051991 + 5 C -0.080944 0.206418 + 6 C -0.056944 0.090277 + 7 C 0.193242 -0.052407 + 8 C 0.165029 -0.032539 + 9 C 0.187954 0.358563 + 10 C 0.183922 -0.033194 + Electronic spatial extent (au): = 2403.0730 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -6.2555 Y= 0.1004 Z= 0.0000 Tot= 6.2563 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.5687 YY= -52.1766 ZZ= -69.9311 + XY= 2.2018 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 23.6568 YY= -2.9511 ZZ= -20.7056 + XY= 2.2018 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -14.6498 YYY= 2.1589 ZZZ= 0.0000 XYY= 6.7994 + XXY= -14.4796 XXZ= 0.0000 XZZ= 30.9711 YZZ= -6.8166 + YYZ= 0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1524.3859 YYYY= -398.2587 ZZZZ= -76.4991 XXXY= 7.0771 + XXXZ= 0.0002 YYYX= -16.8949 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0001 XXYY= -372.7396 XXZZ= -394.2730 YYZZ= -94.2420 + XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 2.4886 + N-N= 6.810254101165D+02 E-N=-8.267303987273D+03 KE= 2.901595589626D+03 + There are a total of 386936 grid points. + ElSum from density= 94.9999903307 + ElSum from atomic densities= 96.0000595849 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.503121 17.340384 0.184876 -0.034468 0.000000 + 2 C 3.052631 2.865540 0.029770 -0.002896 -0.000000 + 3 C 3.012903 2.983435 0.024429 0.028138 0.000000 + 4 C 3.020751 2.958765 -0.035758 0.045110 -0.000000 + 5 C 3.047125 2.898107 -0.009316 0.034203 -0.000000 + 6 C 3.017893 2.942008 -0.034923 -0.034416 -0.000000 + 7 C 3.006722 3.000966 0.018118 -0.038305 -0.000000 + 8 C 3.014282 3.000696 -0.014033 -0.015952 0.000000 + 9 C 3.084587 2.834120 -0.057069 -0.069200 -0.000001 + 10 C 3.010471 2.969700 -0.026063 0.064903 0.000001 + 11 H 0.461609 0.461238 0.106703 0.146223 0.000000 + 12 H 0.460605 0.458531 -0.051562 0.173162 0.000000 + 13 H 0.462117 0.462954 0.043377 -0.173405 -0.000000 + 14 H 0.463766 0.459768 -0.005960 -0.112247 0.132582 + 15 H 0.463766 0.459769 -0.005960 -0.112248 -0.132581 + 16 H 0.459691 0.447013 -0.173968 -0.054651 -0.000000 + 17 H 0.457955 0.457002 -0.105977 0.149694 0.000000 + Tot 47.999995 46.999995 -0.113316 -0.006356 0.000001 + + Dip from Atomic Chgs -2.347808 0.045855 0.000002 + Total Dipole -2.461124 0.039500 0.000002 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br 0.156495 0.162737 0.184876 -0.034468 0.000000 0.171254 + 2 C 0.081829 0.187091 0.029770 -0.002896 -0.000000 0.060742 + 3 C 0.003662 0.029469 0.024429 0.028138 0.000000 -0.049584 + 4 C 0.020483 0.061986 -0.035758 0.045110 -0.000000 -0.031582 + 5 C 0.054768 0.149018 -0.009316 0.034203 -0.000000 0.047638 + 6 C 0.040099 0.075884 -0.034923 -0.034416 -0.000000 0.029662 + 7 C -0.007688 0.005757 0.018118 -0.038305 -0.000000 -0.058247 + 8 C -0.014977 0.013586 -0.014033 -0.015952 0.000000 -0.111193 + 9 C 0.081294 0.250467 -0.057069 -0.069200 -0.000001 0.023059 + 10 C 0.019829 0.040771 -0.026063 0.064903 0.000001 -0.033058 + 11 H 0.077153 0.000371 0.106703 0.146223 0.000000 0.133753 + 12 H 0.080864 0.002073 -0.051562 0.173162 0.000000 0.136691 + 13 H 0.074929 -0.000837 0.043377 -0.173405 -0.000000 0.131769 + 14 H 0.076466 0.003998 -0.005960 -0.112247 0.132582 0.130557 + 15 H 0.076465 0.003998 -0.005960 -0.112248 -0.132581 0.130557 + 16 H 0.093296 0.012677 -0.173968 -0.054651 -0.000000 0.147841 + 17 H 0.085044 0.000953 -0.105977 0.149694 0.000000 0.140151 + Tot 1.000010 0.999999 -0.113316 -0.006356 0.000001 1.000010 + Hirshfeld charges and spin densities with hydrogens summed into heavy atoms: + Q-H S-H Q-CM5 + 1 Br 0.156495 0.162737 0.171254 + 2 C 0.081829 0.187091 0.060742 + 3 C 0.080815 0.029840 0.084169 + 4 C 0.101347 0.064059 0.105109 + 5 C 0.054768 0.149018 0.047638 + 6 C 0.040099 0.075884 0.029662 + 7 C 0.067241 0.004920 0.073522 + 8 C 0.137953 0.021582 0.149921 + 9 C 0.174590 0.263144 0.170900 + 10 C 0.104873 0.041724 0.107093 + + EQQ= 0.813526101741E-01 EQD=-0.586070990098E-01 EDD= 0.770823501554E-02 + EQQ+QD+DD= 0.304537461798E-01 + + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Br(79) 0.01631 18.32863 6.54011 6.11377 + 2 C(13) 0.02794 31.40808 11.20718 10.47661 + 3 C(13) -0.00475 -5.34145 -1.90596 -1.78172 + 4 C(13) 0.00213 2.39245 0.85369 0.79804 + 5 C(13) 0.01632 18.34613 6.54636 6.11961 + 6 C(13) 0.00644 7.23699 2.58234 2.41400 + 7 C(13) -0.00899 -10.10234 -3.60477 -3.36978 + 8 C(13) -0.00797 -8.95813 -3.19648 -2.98811 + 9 C(13) 0.03528 39.65630 14.15035 13.22792 + 10 C(13) -0.00803 -9.02888 -3.22173 -3.01171 + 11 H(1) -0.00025 -1.11413 -0.39755 -0.37163 + 12 H(1) -0.00097 -4.34748 -1.55129 -1.45016 + 13 H(1) 0.00020 0.91051 0.32489 0.30371 + 14 H(1) 0.00167 7.45685 2.66079 2.48734 + 15 H(1) 0.00167 7.45678 2.66076 2.48731 + 16 H(1) -0.00461 -20.62773 -7.36049 -6.88067 + 17 H(1) -0.00022 -0.96905 -0.34578 -0.32324 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.035010 -0.871587 1.906597 + 2 Atom -0.137235 -0.146388 0.283623 + 3 Atom -0.009328 -0.004254 0.013582 + 4 Atom -0.035777 -0.030106 0.065883 + 5 Atom -0.103582 -0.104250 0.207831 + 6 Atom -0.047856 -0.046923 0.094780 + 7 Atom 0.012663 0.010371 -0.023035 + 8 Atom -0.001986 0.002947 -0.000961 + 9 Atom -0.171192 -0.175189 0.346381 + 10 Atom -0.012742 -0.002686 0.015428 + 11 Atom -0.002027 0.006380 -0.004353 + 12 Atom -0.006468 0.010673 -0.004205 + 13 Atom 0.000208 0.004140 -0.004348 + 14 Atom -0.000426 0.005042 -0.004616 + 15 Atom -0.000426 0.005042 -0.004616 + 16 Atom 0.025485 -0.019647 -0.005838 + 17 Atom -0.002195 0.007327 -0.005133 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.035404 -0.000002 -0.000002 + 2 Atom -0.002253 -0.000000 -0.000000 + 3 Atom -0.002101 -0.000000 -0.000000 + 4 Atom 0.003647 -0.000000 -0.000000 + 5 Atom 0.003850 0.000001 -0.000000 + 6 Atom 0.000909 0.000000 0.000001 + 7 Atom 0.003590 0.000000 0.000000 + 8 Atom -0.000271 -0.000000 -0.000000 + 9 Atom 0.001669 -0.000002 -0.000001 + 10 Atom 0.005458 0.000000 -0.000000 + 11 Atom 0.002919 0.000000 0.000000 + 12 Atom -0.000886 0.000000 0.000000 + 13 Atom 0.002141 0.000000 -0.000000 + 14 Atom -0.001601 0.001006 -0.003012 + 15 Atom -0.001601 -0.001006 0.003012 + 16 Atom 0.017169 0.000000 0.000000 + 17 Atom -0.002869 -0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0424 -139.818 -49.891 -46.638 0.9792 -0.2030 0.0000 + 1 Br(79) Bbb -0.8642 -115.928 -41.366 -38.669 0.2030 0.9792 0.0000 + Bcc 1.9066 255.746 91.256 85.308 -0.0000 -0.0000 1.0000 + + Baa -0.1469 -19.714 -7.035 -6.576 0.2268 0.9739 0.0000 + 2 C(13) Bbb -0.1367 -18.345 -6.546 -6.119 0.9739 -0.2268 0.0000 + Bcc 0.2836 38.060 13.581 12.695 -0.0000 -0.0000 1.0000 + + Baa -0.0101 -1.353 -0.483 -0.451 0.9408 0.3390 0.0000 + 3 C(13) Bbb -0.0035 -0.469 -0.167 -0.157 -0.3390 0.9408 -0.0000 + Bcc 0.0136 1.823 0.650 0.608 -0.0000 -0.0000 1.0000 + + Baa -0.0376 -5.040 -1.798 -1.681 0.8983 -0.4394 0.0000 + 4 C(13) Bbb -0.0283 -3.801 -1.356 -1.268 0.4394 0.8983 0.0000 + Bcc 0.0659 8.841 3.155 2.949 -0.0000 -0.0000 1.0000 + + Baa -0.1078 -14.463 -5.161 -4.824 -0.6759 0.7370 0.0000 + 5 C(13) Bbb -0.1001 -13.426 -4.791 -4.478 0.7370 0.6759 -0.0000 + Bcc 0.2078 27.889 9.951 9.303 0.0000 -0.0000 1.0000 + + Baa -0.0484 -6.496 -2.318 -2.167 0.8534 -0.5212 -0.0000 + 6 C(13) Bbb -0.0464 -6.222 -2.220 -2.075 0.5212 0.8534 -0.0000 + Bcc 0.0948 12.719 4.538 4.242 0.0000 0.0000 1.0000 + + Baa -0.0230 -3.091 -1.103 -1.031 -0.0000 -0.0000 1.0000 + 7 C(13) Bbb 0.0077 1.040 0.371 0.347 -0.5899 0.8075 0.0000 + Bcc 0.0153 2.051 0.732 0.684 0.8075 0.5899 0.0000 + + Baa -0.0020 -0.269 -0.096 -0.090 0.9985 0.0547 0.0000 + 8 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.0000 0.0000 1.0000 + Bcc 0.0030 0.397 0.142 0.133 -0.0547 0.9985 -0.0000 + + Baa -0.1758 -23.590 -8.417 -7.869 -0.3409 0.9401 -0.0000 + 9 C(13) Bbb -0.1706 -22.891 -8.168 -7.636 0.9401 0.3409 0.0000 + Bcc 0.3464 46.481 16.586 15.504 -0.0000 -0.0000 1.0000 + + Baa -0.0151 -2.031 -0.725 -0.677 0.9158 -0.4015 -0.0000 + 10 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 0.4015 0.9158 0.0000 + Bcc 0.0154 2.070 0.739 0.691 0.0000 -0.0000 1.0000 + + Baa -0.0044 -2.322 -0.829 -0.775 0.0000 -0.0000 1.0000 + 11 H(1) Bbb -0.0029 -1.569 -0.560 -0.523 0.9543 -0.2989 -0.0000 + Bcc 0.0073 3.892 1.389 1.298 0.2989 0.9543 0.0000 + + Baa -0.0065 -3.475 -1.240 -1.159 0.9987 0.0515 -0.0000 + 12 H(1) Bbb -0.0042 -2.244 -0.801 -0.748 0.0000 -0.0000 1.0000 + Bcc 0.0107 5.719 2.041 1.908 -0.0515 0.9987 0.0000 + + Baa -0.0043 -2.320 -0.828 -0.774 -0.0000 0.0000 1.0000 + 13 H(1) Bbb -0.0007 -0.391 -0.139 -0.130 0.9155 -0.4022 0.0000 + Bcc 0.0051 2.711 0.967 0.904 0.4022 0.9155 -0.0000 + + Baa -0.0055 -2.954 -1.054 -0.985 -0.1086 0.2570 0.9603 + 14 H(1) Bbb -0.0009 -0.455 -0.163 -0.152 0.9600 0.2781 0.0342 + Bcc 0.0064 3.409 1.217 1.137 -0.2582 0.9255 -0.2769 + + Baa -0.0055 -2.954 -1.054 -0.985 0.1086 -0.2570 0.9603 + 15 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 0.9600 0.2781 -0.0342 + Bcc 0.0064 3.409 1.217 1.137 -0.2582 0.9255 0.2769 + + Baa -0.0254 -13.571 -4.843 -4.527 -0.3195 0.9476 0.0000 + 16 H(1) Bbb -0.0058 -3.115 -1.111 -1.039 -0.0000 -0.0000 1.0000 + Bcc 0.0313 16.686 5.954 5.566 0.9476 0.3195 0.0000 + + Baa -0.0051 -2.739 -0.977 -0.913 0.0000 -0.0000 1.0000 + 17 H(1) Bbb -0.0030 -1.597 -0.570 -0.533 0.9635 0.2679 -0.0000 + Bcc 0.0081 4.335 1.547 1.446 -0.2679 0.9635 0.0000 + + + --------------------------------------------------------------------------------- + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/fukui/Gau-1689520.EIn" + output file "/home/rpaton/opt/midi/fukui/Gau-1689520.EOu" + message file "/home/rpaton/opt/midi/fukui/Gau-1689520.EMs" + fchk file "/home/rpaton/opt/midi/fukui/Gau-1689520.EFC" + mat. el file "/home/rpaton/opt/midi/fukui/Gau-1689520.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/fukui/Gau-1689520.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 7503 length 7503 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 7503 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 14884 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 22509 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write BETA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14884 to matrix element file. + Write BETA MO COEFFICIENTS from file 10526 offset 0 length 14884 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write BETA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7503 to matrix element file. + Write BETA FOCK MATRIX from file 10538 offset 0 length 7503 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7503 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + Filename set to /home/rpaton/opt/midi/fukui/Gau-1689520 + + Job title: arbr37_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Spin + ----------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 0.00000 + 2 Br 1 s Cor( 1s) 2.00000 0.00000 + 3 Br 1 s Cor( 2s) 1.99999 0.00000 + 4 Br 1 s Val( 4s) 1.87961 0.00138 + 5 Br 1 s Ryd( 5s) 0.00297 0.00010 + 6 Br 1 px Cor( 3p) 2.00000 0.00000 + 7 Br 1 px Cor( 2p) 1.99999 0.00000 + 8 Br 1 px Val( 4p) 1.09623 -0.00900 + 9 Br 1 px Ryd( 5p) 0.00344 0.00010 + 10 Br 1 py Cor( 3p) 2.00000 0.00000 + 11 Br 1 py Cor( 2p) 1.99999 0.00000 + 12 Br 1 py Val( 4p) 1.94200 -0.00003 + 13 Br 1 py Ryd( 5p) 0.00157 -0.00002 + 14 Br 1 pz Cor( 3p) 2.00000 0.00000 + 15 Br 1 pz Cor( 2p) 2.00000 0.00000 + 16 Br 1 pz Val( 4p) 1.77885 0.16398 + 17 Br 1 pz Ryd( 5p) 0.00065 0.00012 + 18 Br 1 dxy Cor( 3d) 1.99966 0.00000 + 19 Br 1 dxy Ryd( 4d) 0.00154 -0.00005 + 20 Br 1 dxz Cor( 3d) 1.99987 0.00001 + 21 Br 1 dxz Ryd( 4d) 0.00257 -0.00055 + 22 Br 1 dyz Cor( 3d) 1.99999 0.00000 + 23 Br 1 dyz Ryd( 4d) 0.00014 -0.00003 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 0.00000 + 25 Br 1 dx2y2 Ryd( 4d) 0.00457 -0.00009 + 26 Br 1 dz2 Cor( 3d) 1.99980 0.00000 + 27 Br 1 dz2 Ryd( 4d) 0.00165 0.00005 + + 28 C 2 s Cor( 1s) 1.99989 0.00000 + 29 C 2 s Val( 2s) 0.96024 0.00968 + 30 C 2 s Ryd( 3s) 0.00054 -0.00003 + 31 C 2 px Val( 2p) 1.03336 0.00608 + 32 C 2 px Ryd( 3p) 0.00685 -0.00013 + 33 C 2 py Val( 2p) 1.10566 0.00427 + 34 C 2 py Ryd( 3p) 0.00852 -0.00007 + 35 C 2 pz Val( 2p) 0.92375 0.21550 + 36 C 2 pz Ryd( 3p) 0.00108 -0.00024 + + 37 C 3 s Cor( 1s) 1.99986 0.00000 + 38 C 3 s Val( 2s) 0.96411 -0.00130 + 39 C 3 s Ryd( 3s) 0.00111 0.00002 + 40 C 3 px Val( 2p) 1.14859 -0.00114 + 41 C 3 px Ryd( 3p) 0.00693 0.00005 + 42 C 3 py Val( 2p) 1.15059 -0.00399 + 43 C 3 py Ryd( 3p) 0.00552 0.00002 + 44 C 3 pz Val( 2p) 0.94761 0.01241 + 45 C 3 pz Ryd( 3p) 0.00043 -0.00003 + + 46 C 4 s Cor( 1s) 1.99984 0.00000 + 47 C 4 s Val( 2s) 0.95575 0.00112 + 48 C 4 s Ryd( 3s) 0.00093 0.00000 + 49 C 4 px Val( 2p) 1.06908 -0.00063 + 50 C 4 px Ryd( 3p) 0.00557 0.00001 + 51 C 4 py Val( 2p) 1.21388 -0.00043 + 52 C 4 py Ryd( 3p) 0.00599 0.00003 + 53 C 4 pz Val( 2p) 0.92222 0.05922 + 54 C 4 pz Ryd( 3p) 0.00037 -0.00003 + + 55 C 5 s Cor( 1s) 1.99991 0.00000 + 56 C 5 s Val( 2s) 0.87459 0.00567 + 57 C 5 s Ryd( 3s) 0.00111 0.00002 + 58 C 5 px Val( 2p) 1.10247 0.00341 + 59 C 5 px Ryd( 3p) 0.00468 -0.00001 + 60 C 5 py Val( 2p) 1.09922 0.00111 + 61 C 5 py Ryd( 3p) 0.00539 0.00004 + 62 C 5 pz Val( 2p) 0.88882 0.17141 + 63 C 5 pz Ryd( 3p) 0.00014 0.00002 + + 64 C 6 s Cor( 1s) 1.99991 0.00000 + 65 C 6 s Val( 2s) 0.86226 0.00248 + 66 C 6 s Ryd( 3s) 0.00110 0.00002 + 67 C 6 px Val( 2p) 1.10377 0.00214 + 68 C 6 px Ryd( 3p) 0.00515 0.00004 + 69 C 6 py Val( 2p) 1.06425 -0.00104 + 70 C 6 py Ryd( 3p) 0.00426 0.00002 + 71 C 6 pz Val( 2p) 0.91811 0.08093 + 72 C 6 pz Ryd( 3p) 0.00096 0.00001 + + 73 C 7 s Cor( 1s) 1.99984 0.00000 + 74 C 7 s Val( 2s) 0.94824 -0.00268 + 75 C 7 s Ryd( 3s) 0.00140 0.00001 + 76 C 7 px Val( 2p) 1.07588 -0.00399 + 77 C 7 px Ryd( 3p) 0.00678 0.00005 + 78 C 7 py Val( 2p) 1.22267 -0.00299 + 79 C 7 py Ryd( 3p) 0.00638 0.00003 + 80 C 7 pz Val( 2p) 0.96543 -0.01806 + 81 C 7 pz Ryd( 3p) 0.00037 -0.00005 + + 82 C 8 s Cor( 1s) 1.99976 0.00000 + 83 C 8 s Val( 2s) 1.05520 -0.00230 + 84 C 8 s Ryd( 3s) 0.00062 0.00001 + 85 C 8 px Val( 2p) 1.01746 -0.00780 + 86 C 8 px Ryd( 3p) 0.00261 0.00003 + 87 C 8 py Val( 2p) 1.18884 -0.00418 + 88 C 8 py Ryd( 3p) 0.00217 0.00001 + 89 C 8 pz Val( 2p) 1.30386 -0.00177 + 90 C 8 pz Ryd( 3p) 0.00076 0.00001 + + 91 C 9 s Cor( 1s) 1.99989 0.00000 + 92 C 9 s Val( 2s) 1.00389 0.01266 + 93 C 9 s Ryd( 3s) 0.00082 0.00000 + 94 C 9 px Val( 2p) 1.19099 0.00776 + 95 C 9 px Ryd( 3p) 0.00442 0.00001 + 96 C 9 py Val( 2p) 1.05120 0.00629 + 97 C 9 py Ryd( 3p) 0.00404 -0.00001 + 98 C 9 pz Val( 2p) 0.77372 0.29998 + 99 C 9 pz Ryd( 3p) 0.00088 0.00022 + + 100 C 10 s Cor( 1s) 1.99985 0.00000 + 101 C 10 s Val( 2s) 0.98478 -0.00239 + 102 C 10 s Ryd( 3s) 0.00064 0.00001 + 103 C 10 px Val( 2p) 1.07111 -0.00444 + 104 C 10 px Ryd( 3p) 0.00481 0.00005 + 105 C 10 py Val( 2p) 1.20113 -0.00428 + 106 C 10 py Ryd( 3p) 0.00576 0.00005 + 107 C 10 pz Val( 2p) 0.93699 0.01178 + 108 C 10 pz Ryd( 3p) 0.00037 -0.00003 + + 109 H 11 s Val( 1s) 0.69802 -0.00044 + 110 H 11 s Ryd( 2s) 0.00107 -0.00001 + + 111 H 12 s Val( 1s) 0.70594 -0.00211 + 112 H 12 s Ryd( 2s) 0.00073 -0.00001 + + 113 H 13 s Val( 1s) 0.70052 0.00056 + 114 H 13 s Ryd( 2s) 0.00106 -0.00001 + + 115 H 14 s Val( 1s) 0.67587 0.00294 + 116 H 14 s Ryd( 2s) 0.00071 0.00003 + + 117 H 15 s Val( 1s) 0.67587 0.00294 + 118 H 15 s Ryd( 2s) 0.00071 0.00003 + + 119 H 16 s Val( 1s) 0.71072 -0.01024 + 120 H 16 s Ryd( 2s) 0.00061 0.00000 + + 121 H 17 s Val( 1s) 0.70505 -0.00035 + 122 H 17 s Ryd( 2s) 0.00061 0.00000 + + + Summary of Natural Population Analysis: + + Natural Population Natural + Natural --------------------------------------------- Spin + Atom No Charge Core Valence Rydberg Total Density + ------------------------------------------------------------------------------- + Br 1 0.28545 27.99875 6.69669 0.01911 34.71455 0.15597 + C 2 -0.03990 1.99989 4.02302 0.01699 6.03990 0.23507 + C 3 -0.22475 1.99986 4.21089 0.01399 6.22475 0.00603 + C 4 -0.17362 1.99984 4.16093 0.01285 6.17362 0.05929 + C 5 0.02368 1.99991 3.96509 0.01132 5.97632 0.18167 + C 6 0.04022 1.99991 3.94840 0.01148 5.95978 0.08460 + C 7 -0.22699 1.99984 4.21222 0.01493 6.22699 -0.02768 + C 8 -0.57129 1.99976 4.56536 0.00617 6.57129 -0.01597 + C 9 -0.02986 1.99989 4.01981 0.01017 6.02986 0.32691 + C 10 -0.20544 1.99985 4.19401 0.01158 6.20544 0.00075 + H 11 0.30092 0.00000 0.69802 0.00107 0.69908 -0.00045 + H 12 0.29333 0.00000 0.70594 0.00073 0.70667 -0.00212 + H 13 0.29843 0.00000 0.70052 0.00106 0.70157 0.00055 + H 14 0.32342 0.00000 0.67587 0.00071 0.67658 0.00297 + H 15 0.32342 0.00000 0.67587 0.00071 0.67658 0.00297 + H 16 0.28867 0.00000 0.71072 0.00061 0.71133 -0.01024 + H 17 0.29433 0.00000 0.70505 0.00061 0.70567 -0.00035 + =============================================================================== + * Total * 1.00000 45.99750 48.86841 0.13409 95.00000 1.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99750 ( 99.9946% of 46) + Valence 48.86841 ( 99.7315% of 49) + Natural Minimal Basis 94.86591 ( 99.8589% of 95) + Natural Rydberg Basis 0.13409 ( 0.1411% of 95) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.88)4p( 4.82)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.96)2p( 3.06)3p( 0.02) + C 3 [core]2s( 0.96)2p( 3.25)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.21)3p( 0.01) + C 5 [core]2s( 0.87)2p( 3.09)3p( 0.01) + C 6 [core]2s( 0.86)2p( 3.09)3p( 0.01) + C 7 [core]2s( 0.95)2p( 3.26)3p( 0.01) + C 8 [core]2s( 1.06)2p( 3.51)3p( 0.01) + C 9 [core]2s( 1.00)2p( 3.02)3p( 0.01) + C 10 [core]2s( 0.98)2p( 3.21)3p( 0.01) + H 11 1s( 0.70) + H 12 1s( 0.71) + H 13 1s( 0.70) + H 14 1s( 0.68) + H 15 1s( 0.68) + H 16 1s( 0.71) + H 17 1s( 0.71) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 1.00000 -20.68563 + 2 Br 1 s Cor( 1s) 1.00000 -451.57056 + 3 Br 1 s Cor( 2s) 1.00000 -79.90778 + 4 Br 1 s Val( 4s) 0.94050 -0.94825 + 5 Br 1 s Ryd( 5s) 0.00154 0.69747 + 6 Br 1 px Cor( 3p) 1.00000 -7.39929 + 7 Br 1 px Cor( 2p) 0.99999 -55.80743 + 8 Br 1 px Val( 4p) 0.54361 -0.39649 + 9 Br 1 px Ryd( 5p) 0.00177 0.57858 + 10 Br 1 py Cor( 3p) 1.00000 -7.38429 + 11 Br 1 py Cor( 2p) 1.00000 -55.80369 + 12 Br 1 py Val( 4p) 0.97099 -0.52397 + 13 Br 1 py Ryd( 5p) 0.00077 0.60720 + 14 Br 1 pz Cor( 3p) 1.00000 -7.38791 + 15 Br 1 pz Cor( 2p) 1.00000 -55.80484 + 16 Br 1 pz Val( 4p) 0.97142 -0.53314 + 17 Br 1 pz Ryd( 5p) 0.00038 0.56709 + 18 Br 1 dxy Cor( 3d) 0.99983 -2.95215 + 19 Br 1 dxy Ryd( 4d) 0.00074 0.75756 + 20 Br 1 dxz Cor( 3d) 0.99994 -2.95476 + 21 Br 1 dxz Ryd( 4d) 0.00101 0.54121 + 22 Br 1 dyz Cor( 3d) 1.00000 -2.94299 + 23 Br 1 dyz Ryd( 4d) 0.00006 0.47712 + 24 Br 1 dx2y2 Cor( 3d) 0.99973 -2.95230 + 25 Br 1 dx2y2 Ryd( 4d) 0.00224 0.81269 + 26 Br 1 dz2 Cor( 3d) 0.99990 -2.94785 + 27 Br 1 dz2 Ryd( 4d) 0.00085 0.58469 + + 28 C 2 s Cor( 1s) 0.99995 -10.49938 + 29 C 2 s Val( 2s) 0.48496 -0.35863 + 30 C 2 s Ryd( 3s) 0.00026 0.54296 + 31 C 2 px Val( 2p) 0.51972 -0.32426 + 32 C 2 px Ryd( 3p) 0.00336 1.16182 + 33 C 2 py Val( 2p) 0.55497 -0.25579 + 34 C 2 py Ryd( 3p) 0.00423 0.93293 + 35 C 2 pz Val( 2p) 0.56963 -0.37187 + 36 C 2 pz Ryd( 3p) 0.00042 0.75351 + + 37 C 3 s Cor( 1s) 0.99993 -10.43259 + 38 C 3 s Val( 2s) 0.48140 -0.27647 + 39 C 3 s Ryd( 3s) 0.00056 0.57113 + 40 C 3 px Val( 2p) 0.57372 -0.23045 + 41 C 3 px Ryd( 3p) 0.00349 0.99800 + 42 C 3 py Val( 2p) 0.57330 -0.24153 + 43 C 3 py Ryd( 3p) 0.00277 1.04017 + 44 C 3 pz Val( 2p) 0.48001 -0.29968 + 45 C 3 pz Ryd( 3p) 0.00020 0.75702 + + 46 C 4 s Cor( 1s) 0.99992 -10.43570 + 47 C 4 s Val( 2s) 0.47844 -0.26523 + 48 C 4 s Ryd( 3s) 0.00046 0.57143 + 49 C 4 px Val( 2p) 0.53423 -0.20180 + 50 C 4 px Ryd( 3p) 0.00279 0.87876 + 51 C 4 py Val( 2p) 0.60672 -0.25118 + 52 C 4 py Ryd( 3p) 0.00301 1.17934 + 53 C 4 pz Val( 2p) 0.49072 -0.30344 + 54 C 4 pz Ryd( 3p) 0.00017 0.75550 + + 55 C 5 s Cor( 1s) 0.99995 -10.45891 + 56 C 5 s Val( 2s) 0.44013 -0.24445 + 57 C 5 s Ryd( 3s) 0.00057 0.56428 + 58 C 5 px Val( 2p) 0.55294 -0.24299 + 59 C 5 px Ryd( 3p) 0.00234 1.31664 + 60 C 5 py Val( 2p) 0.55016 -0.23305 + 61 C 5 py Ryd( 3p) 0.00272 1.22111 + 62 C 5 pz Val( 2p) 0.53012 -0.33252 + 63 C 5 pz Ryd( 3p) 0.00008 0.79960 + + 64 C 6 s Cor( 1s) 0.99996 -10.44843 + 65 C 6 s Val( 2s) 0.43237 -0.23614 + 66 C 6 s Ryd( 3s) 0.00056 0.57234 + 67 C 6 px Val( 2p) 0.55296 -0.22343 + 68 C 6 px Ryd( 3p) 0.00260 1.30339 + 69 C 6 py Val( 2p) 0.53160 -0.22820 + 70 C 6 py Ryd( 3p) 0.00214 1.15119 + 71 C 6 pz Val( 2p) 0.49952 -0.31134 + 72 C 6 pz Ryd( 3p) 0.00049 0.81347 + + 73 C 7 s Cor( 1s) 0.99992 -10.43354 + 74 C 7 s Val( 2s) 0.47278 -0.25755 + 75 C 7 s Ryd( 3s) 0.00070 0.55749 + 76 C 7 px Val( 2p) 0.53595 -0.20773 + 77 C 7 px Ryd( 3p) 0.00341 0.84848 + 78 C 7 py Val( 2p) 0.60984 -0.26439 + 79 C 7 py Ryd( 3p) 0.00321 1.16700 + 80 C 7 pz Val( 2p) 0.47369 -0.29663 + 81 C 7 pz Ryd( 3p) 0.00016 0.75939 + + 82 C 8 s Cor( 1s) 0.99988 -10.42118 + 83 C 8 s Val( 2s) 0.52645 -0.35375 + 84 C 8 s Ryd( 3s) 0.00032 1.01057 + 85 C 8 px Val( 2p) 0.50483 -0.25078 + 86 C 8 px Ryd( 3p) 0.00132 0.79404 + 87 C 8 py Val( 2p) 0.59233 -0.27948 + 88 C 8 py Ryd( 3p) 0.00109 0.80375 + 89 C 8 pz Val( 2p) 0.65104 -0.31176 + 90 C 8 pz Ryd( 3p) 0.00039 0.90117 + + 91 C 9 s Cor( 1s) 0.99994 -10.45161 + 92 C 9 s Val( 2s) 0.50827 -0.33199 + 93 C 9 s Ryd( 3s) 0.00041 0.56848 + 94 C 9 px Val( 2p) 0.59937 -0.25750 + 95 C 9 px Ryd( 3p) 0.00222 1.14955 + 96 C 9 py Val( 2p) 0.52875 -0.21942 + 97 C 9 py Ryd( 3p) 0.00202 0.79468 + 98 C 9 pz Val( 2p) 0.53685 -0.34047 + 99 C 9 pz Ryd( 3p) 0.00055 0.73087 + + 100 C 10 s Cor( 1s) 0.99992 -10.43672 + 101 C 10 s Val( 2s) 0.49120 -0.28972 + 102 C 10 s Ryd( 3s) 0.00032 0.55522 + 103 C 10 px Val( 2p) 0.53333 -0.22219 + 104 C 10 px Ryd( 3p) 0.00243 0.92629 + 105 C 10 py Val( 2p) 0.59843 -0.25012 + 106 C 10 py Ryd( 3p) 0.00290 1.06519 + 107 C 10 pz Val( 2p) 0.47438 -0.30296 + 108 C 10 pz Ryd( 3p) 0.00017 0.74411 + + 109 H 11 s Val( 1s) 0.34879 0.00459 + 110 H 11 s Ryd( 2s) 0.00053 0.46327 + + 111 H 12 s Val( 1s) 0.35192 -0.00220 + 112 H 12 s Ryd( 2s) 0.00036 0.46241 + + 113 H 13 s Val( 1s) 0.35054 -0.00449 + 114 H 13 s Ryd( 2s) 0.00052 0.46450 + + 115 H 14 s Val( 1s) 0.33940 -0.01845 + 116 H 14 s Ryd( 2s) 0.00037 0.46201 + + 117 H 15 s Val( 1s) 0.33940 -0.01845 + 118 H 15 s Ryd( 2s) 0.00037 0.46201 + + 119 H 16 s Val( 1s) 0.35024 -0.00331 + 120 H 16 s Ryd( 2s) 0.00030 0.43724 + + 121 H 17 s Val( 1s) 0.35235 0.00085 + 122 H 17 s Ryd( 2s) 0.00031 0.44747 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06474 13.99938 3.42651 0.00937 17.43526 + C 2 -0.13748 0.99995 2.12928 0.00826 3.13748 + C 3 -0.11539 0.99993 2.10843 0.00703 3.11539 + C 4 -0.11646 0.99992 2.11010 0.00643 3.11646 + C 5 -0.07900 0.99995 2.07335 0.00570 3.07900 + C 6 -0.02219 0.99996 2.01645 0.00578 3.02219 + C 7 -0.09966 0.99992 2.09225 0.00749 3.09966 + C 8 -0.27766 0.99988 2.27466 0.00312 3.27766 + C 9 -0.17839 0.99994 2.17325 0.00520 3.17839 + C 10 -0.10310 0.99992 2.09734 0.00583 3.10310 + H 11 0.15068 0.00000 0.34879 0.00053 0.34932 + H 12 0.14772 0.00000 0.35192 0.00036 0.35228 + H 13 0.14894 0.00000 0.35054 0.00052 0.35106 + H 14 0.16022 0.00000 0.33940 0.00037 0.33978 + H 15 0.16022 0.00000 0.33940 0.00037 0.33978 + H 16 0.14946 0.00000 0.35024 0.00030 0.35054 + H 17 0.14734 0.00000 0.35235 0.00031 0.35266 + ==================================================================== + * Total * 0.00000 22.99875 24.93427 0.06697 48.00000 + + Natural Population + --------------------------------------------------------- + Core 22.99875 ( 99.9946% of 23) + Valence 24.93427 ( 99.7371% of 25) + Natural Minimal Basis 47.93303 ( 99.8605% of 48) + Natural Rydberg Basis 0.06697 ( 0.1395% of 48) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 0.94)4p( 2.49) + C 2 [core]2s( 0.48)2p( 1.64)3p( 0.01) + C 3 [core]2s( 0.48)2p( 1.63)3p( 0.01) + C 4 [core]2s( 0.48)2p( 1.63)3p( 0.01) + C 5 [core]2s( 0.44)2p( 1.63)3p( 0.01) + C 6 [core]2s( 0.43)2p( 1.58)3p( 0.01) + C 7 [core]2s( 0.47)2p( 1.62)3p( 0.01) + C 8 [core]2s( 0.53)2p( 1.75) + C 9 [core]2s( 0.51)2p( 1.66) + C 10 [core]2s( 0.49)2p( 1.61)3p( 0.01) + H 11 1s( 0.35) + H 12 1s( 0.35) + H 13 1s( 0.35) + H 14 1s( 0.34) + H 15 1s( 0.34) + H 16 1s( 0.35) + H 17 1s( 0.35) + + + NATURAL BOND ORBITAL ANALYSIS, alpha 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 46.32517 1.67483 23 19 0 6 3 3 + 2 2 0.84 46.60404 1.39596 23 20 0 5 2 3 + 3 2 0.82 46.90016 1.09984 23 21 0 4 1 3 + 4 2 0.81 47.21966 0.78034 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 22.99875 ( 99.995% of 23) + Valence Lewis 24.22090 ( 96.884% of 25) + ================== ============================= + Total Lewis 47.21966 ( 98.374% of 48) + ----------------------------------------------------- + Valence non-Lewis 0.73577 ( 1.533% of 48) + Rydberg non-Lewis 0.04457 ( 0.093% of 48) + ================== ============================= + Total non-Lewis 0.78034 ( 1.626% of 48) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (1.00000) CR ( 2)Br 1 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 + 3. (1.00000) CR ( 3)Br 1 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 + 4. (1.00000) CR ( 4)Br 1 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 + 5. (0.99999) CR ( 5)Br 1 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 + 6. (1.00000) CR ( 6)Br 1 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 + 7. (1.00000) CR ( 7)Br 1 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 + 8. (1.00000) CR ( 8)Br 1 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 + 9. (1.00000) CR ( 9)Br 1 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 + 10. (0.99983) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (0.99994) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (0.99973) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (0.99990) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (0.99995) 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 + 16. (0.99993) 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 + 17. (0.99992) 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 + 18. (0.99995) 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 + 19. (0.99996) 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 + 20. (0.99992) 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 + 21. (0.99988) 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 + 22. (0.99994) 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 + 23. (0.99992) 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 + 24. (0.99862) LP ( 1)Br 1 s( 89.00%)p 0.12( 11.00%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9433 -0.0095 + 0.0000 0.0000 0.3248 0.0160 0.0000 + 0.0000 -0.0649 -0.0032 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0010 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0026 + 0.0000 0.0055 + 25. (0.99018) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0013 -0.0003 + 0.0000 0.0000 -0.1995 0.0035 0.0000 + 0.0000 -0.9796 0.0167 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0167 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0069 + 0.0000 -0.0002 + 26. (0.97189) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0123 0.0000 0.0000 0.0000 + -0.0181 0.0000 0.0034 0.0000 0.0000 + 0.0000 0.0000 + 27. (0.99325) BD ( 1)Br 1- C 2 + ( 47.02%) 0.6857*Br 1 s( 11.25%)p 7.83( 88.08%)d 0.06( 0.68%) + 0.0000 0.0000 0.0000 0.3309 0.0544 + 0.0000 0.0000 -0.9179 -0.0548 0.0000 + 0.0000 0.1873 0.0112 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0280 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0660 + 0.0000 -0.0408 + ( 52.98%) 0.7279* C 2 s( 22.98%)p 3.35( 77.02%) + 0.0000 0.4793 -0.0100 0.8591 -0.0452 + -0.1732 0.0094 0.0000 0.0000 + 28. (0.99160) BD ( 1) C 2- C 3 + ( 51.56%) 0.7180* C 2 s( 38.56%)p 1.59( 61.44%) + 0.0000 0.6209 0.0043 -0.1932 0.0106 + 0.7590 0.0316 0.0000 0.0000 + ( 48.44%) 0.6960* C 3 s( 34.06%)p 1.94( 65.94%) + 0.0000 0.5834 0.0172 0.2696 0.0388 + -0.7649 -0.0116 0.0000 0.0000 + 29. (0.84853) BD ( 2) C 2- C 3 + ( 56.92%) 0.7545* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 0.0121 + ( 43.08%) 0.6563* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0029 + 30. (0.99072) BD ( 1) C 2- C 7 + ( 51.29%) 0.7162* C 2 s( 38.44%)p 1.60( 61.56%) + 0.0000 0.6200 0.0028 -0.4718 -0.0014 + -0.6260 -0.0323 0.0000 0.0000 + ( 48.71%) 0.6979* C 7 s( 34.03%)p 1.94( 65.97%) + 0.0000 0.5832 0.0143 0.5513 0.0409 + 0.5950 -0.0090 0.0000 0.0000 + 31. (0.98758) BD ( 1) C 3- C 4 + ( 50.07%) 0.7076* C 3 s( 35.51%)p 1.82( 64.49%) + 0.0000 0.5959 0.0052 -0.7822 -0.0116 + 0.1777 0.0358 0.0000 0.0000 + ( 49.93%) 0.7066* C 4 s( 35.12%)p 1.85( 64.88%) + 0.0000 0.5926 0.0044 0.7894 0.0247 + -0.1556 0.0287 0.0000 0.0000 + 32. (0.99039) BD ( 1) C 3- H 11 + ( 65.12%) 0.8070* C 3 s( 30.48%)p 2.28( 69.52%) + 0.0000 0.5518 -0.0154 0.5601 -0.0221 + 0.6171 -0.0147 0.0000 0.0000 + ( 34.88%) 0.5906* H 11 s(100.00%) + 1.0000 0.0030 + 33. (0.98941) BD ( 1) C 4- C 5 + ( 48.05%) 0.6932* C 4 s( 34.51%)p 1.90( 65.49%) + 0.0000 0.5873 0.0159 -0.5554 -0.0376 + -0.5873 -0.0009 0.0000 0.0000 + ( 51.95%) 0.7208* C 5 s( 36.68%)p 1.73( 63.32%) + 0.0000 0.6056 0.0091 0.4892 -0.0170 + 0.6271 0.0163 0.0000 0.0000 + 34. (0.82625) BD ( 2) C 4- C 5 + ( 46.88%) 0.6847* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0005 + ( 53.12%) 0.7288* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0053 + 35. (0.99073) BD ( 1) C 4- H 12 + ( 64.82%) 0.8051* C 4 s( 30.41%)p 2.29( 69.59%) + 0.0000 0.5513 -0.0145 -0.2570 0.0123 + 0.7932 -0.0230 0.0000 0.0000 + ( 35.18%) 0.5932* H 12 s(100.00%) + 1.0000 0.0029 + 36. (0.98514) BD ( 1) C 5- C 6 + ( 50.43%) 0.7102* C 5 s( 31.40%)p 2.18( 68.60%) + 0.0000 0.5604 -0.0057 0.2975 0.0050 + -0.7729 -0.0041 0.0000 0.0000 + ( 49.57%) 0.7040* C 6 s( 31.48%)p 2.18( 68.52%) + 0.0000 0.5611 -0.0016 -0.2308 -0.0004 + 0.7949 0.0107 0.0000 0.0000 + 37. (0.98810) BD ( 1) C 5- C 10 + ( 52.30%) 0.7232* C 5 s( 31.87%)p 2.14( 68.13%) + 0.0000 0.5645 -0.0052 -0.8194 0.0148 + 0.0938 0.0282 0.0000 0.0000 + ( 47.70%) 0.6907* C 10 s( 30.68%)p 2.26( 69.32%) + 0.0000 0.5539 0.0039 0.8270 0.0136 + 0.0887 0.0345 0.0000 0.0000 + 38. (0.98631) BD ( 1) C 6- C 7 + ( 51.15%) 0.7152* C 6 s( 37.22%)p 1.69( 62.78%) + 0.0000 0.6100 0.0105 0.7641 -0.0018 + -0.2083 -0.0245 0.0000 0.0000 + ( 48.85%) 0.6989* C 7 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5961 0.0117 -0.7883 -0.0278 + 0.1474 -0.0237 0.0000 0.0000 + 39. (0.81904) BD ( 2) C 6- C 7 + ( 51.94%) 0.7207* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0038 + ( 48.06%) 0.6932* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0030 + 40. (0.98885) BD ( 1) C 6- C 8 + ( 51.50%) 0.7176* C 6 s( 31.26%)p 2.20( 68.74%) + 0.0000 0.5590 -0.0091 -0.6017 0.0357 + -0.5692 -0.0106 0.0000 0.0000 + ( 48.50%) 0.6964* C 8 s( 25.87%)p 2.87( 74.13%) + 0.0000 0.5085 0.0119 0.7170 0.0235 + 0.4761 -0.0007 0.0000 0.0000 + 41. (0.99005) BD ( 1) C 7- H 13 + ( 64.98%) 0.8061* C 7 s( 30.48%)p 2.28( 69.52%) + 0.0000 0.5518 -0.0161 0.2692 -0.0116 + -0.7887 0.0254 0.0000 0.0000 + ( 35.02%) 0.5918* H 13 s(100.00%) + 1.0000 0.0030 + 42. (0.99145) BD ( 1) C 8- C 9 + ( 50.35%) 0.7096* C 8 s( 25.06%)p 2.99( 74.94%) + 0.0000 0.5006 0.0050 -0.6959 -0.0213 + 0.5143 -0.0114 0.0000 0.0000 + ( 49.65%) 0.7046* C 9 s( 30.07%)p 2.33( 69.93%) + 0.0000 0.5483 -0.0116 0.5876 -0.0261 + -0.5936 -0.0307 0.0000 0.0000 + 43. (0.97887) BD ( 1) C 8- H 14 + ( 65.68%) 0.8104* C 8 s( 24.54%)p 3.07( 75.46%) + 0.0000 0.4954 -0.0053 -0.0163 -0.0021 + -0.5043 -0.0018 0.7069 -0.0151 + ( 34.32%) 0.5858* H 14 s(100.00%) + 1.0000 0.0014 + 44. (0.97887) BD ( 1) C 8- H 15 + ( 65.68%) 0.8104* C 8 s( 24.54%)p 3.07( 75.46%) + 0.0000 0.4954 -0.0053 -0.0163 -0.0021 + -0.5043 -0.0018 -0.7069 0.0151 + ( 34.32%) 0.5858* H 15 s(100.00%) + 1.0000 0.0014 + 45. (0.99359) BD ( 1) C 9- C 10 + ( 49.75%) 0.7053* C 9 s( 36.83%)p 1.71( 63.17%) + 0.0000 0.6067 0.0142 0.2085 -0.0238 + 0.7655 0.0405 0.0000 0.0000 + ( 50.25%) 0.7089* C 10 s( 36.35%)p 1.75( 63.65%) + 0.0000 0.6028 0.0124 -0.3245 -0.0455 + -0.7273 -0.0122 0.0000 0.0000 + 46. (0.96481) BD ( 2) C 9- C 10 + ( 53.40%) 0.7308* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0133 + ( 46.60%) 0.6826* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0110 + 47. (0.99351) BD ( 1) C 9- H 16 + ( 65.03%) 0.8064* C 9 s( 33.09%)p 2.02( 66.91%) + 0.0000 0.5752 -0.0065 -0.7808 0.0217 + -0.2426 0.0030 0.0000 0.0000 + ( 34.97%) 0.5914* H 16 s(100.00%) + 1.0000 0.0047 + 48. (0.99315) BD ( 1) C 10- H 17 + ( 64.90%) 0.8056* C 10 s( 32.98%)p 2.03( 67.02%) + 0.0000 0.5742 -0.0108 -0.4566 0.0125 + 0.6790 -0.0208 0.0000 0.0000 + ( 35.10%) 0.5925* H 17 s(100.00%) + 1.0000 0.0028 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.01173) BD*( 1)Br 1- C 2 + ( 52.98%) 0.7279*Br 1 s( 11.25%)p 7.83( 88.08%)d 0.06( 0.68%) + 0.0000 0.0000 0.0000 -0.3309 -0.0544 + 0.0000 0.0000 0.9179 0.0548 0.0000 + 0.0000 -0.1873 -0.0112 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0280 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0660 + 0.0000 0.0408 + ( 47.02%) -0.6857* C 2 s( 22.98%)p 3.35( 77.02%) + 0.0000 -0.4793 0.0100 -0.8591 0.0452 + 0.1732 -0.0094 0.0000 0.0000 + 50. (0.01044) BD*( 1) C 2- C 3 + ( 48.44%) 0.6960* C 2 s( 38.56%)p 1.59( 61.44%) + 0.0000 0.6209 0.0043 -0.1932 0.0106 + 0.7590 0.0316 0.0000 0.0000 + ( 51.56%) -0.7180* C 3 s( 34.06%)p 1.94( 65.94%) + 0.0000 0.5834 0.0172 0.2696 0.0388 + -0.7649 -0.0116 0.0000 0.0000 + 51. (0.20112) BD*( 2) C 2- C 3 + ( 43.08%) 0.6563* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 -0.0121 + ( 56.92%) -0.7545* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0029 + 52. (0.01042) BD*( 1) C 2- C 7 + ( 48.71%) 0.6979* C 2 s( 38.44%)p 1.60( 61.56%) + 0.0000 0.6200 0.0028 -0.4718 -0.0014 + -0.6260 -0.0323 0.0000 0.0000 + ( 51.29%) -0.7162* C 7 s( 34.03%)p 1.94( 65.97%) + 0.0000 0.5832 0.0143 0.5513 0.0409 + 0.5950 -0.0090 0.0000 0.0000 + 53. (0.00708) BD*( 1) C 3- C 4 + ( 49.93%) 0.7066* C 3 s( 35.51%)p 1.82( 64.49%) + 0.0000 0.5959 0.0052 -0.7822 -0.0116 + 0.1777 0.0358 0.0000 0.0000 + ( 50.07%) -0.7076* C 4 s( 35.12%)p 1.85( 64.88%) + 0.0000 0.5926 0.0044 0.7894 0.0247 + -0.1556 0.0287 0.0000 0.0000 + 54. (0.00509) BD*( 1) C 3- H 11 + ( 34.88%) 0.5906* C 3 s( 30.48%)p 2.28( 69.52%) + 0.0000 -0.5518 0.0154 -0.5601 0.0221 + -0.6171 0.0147 0.0000 0.0000 + ( 65.12%) -0.8070* H 11 s(100.00%) + -1.0000 -0.0030 + 55. (0.00996) BD*( 1) C 4- C 5 + ( 51.95%) 0.7208* C 4 s( 34.51%)p 1.90( 65.49%) + 0.0000 0.5873 0.0159 -0.5554 -0.0376 + -0.5873 -0.0009 0.0000 0.0000 + ( 48.05%) -0.6932* C 5 s( 36.68%)p 1.73( 63.32%) + 0.0000 0.6056 0.0091 0.4892 -0.0170 + 0.6271 0.0163 0.0000 0.0000 + 56. (0.19460) BD*( 2) C 4- C 5 + ( 53.12%) 0.7288* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0005 + ( 46.88%) -0.6847* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0053 + 57. (0.00513) BD*( 1) C 4- H 12 + ( 35.18%) 0.5932* C 4 s( 30.41%)p 2.29( 69.59%) + 0.0000 -0.5513 0.0145 0.2570 -0.0123 + -0.7932 0.0230 0.0000 0.0000 + ( 64.82%) -0.8051* H 12 s(100.00%) + -1.0000 -0.0029 + 58. (0.01248) BD*( 1) C 5- C 6 + ( 49.57%) 0.7040* C 5 s( 31.40%)p 2.18( 68.60%) + 0.0000 -0.5604 0.0057 -0.2975 -0.0050 + 0.7729 0.0041 0.0000 0.0000 + ( 50.43%) -0.7102* C 6 s( 31.48%)p 2.18( 68.52%) + 0.0000 -0.5611 0.0016 0.2308 0.0004 + -0.7949 -0.0107 0.0000 0.0000 + 59. (0.01160) BD*( 1) C 5- C 10 + ( 47.70%) 0.6907* C 5 s( 31.87%)p 2.14( 68.13%) + 0.0000 -0.5645 0.0052 0.8194 -0.0148 + -0.0938 -0.0282 0.0000 0.0000 + ( 52.30%) -0.7232* C 10 s( 30.68%)p 2.26( 69.32%) + 0.0000 -0.5539 -0.0039 -0.8270 -0.0136 + -0.0887 -0.0345 0.0000 0.0000 + 60. (0.01072) BD*( 1) C 6- C 7 + ( 48.85%) 0.6989* C 6 s( 37.22%)p 1.69( 62.78%) + 0.0000 0.6100 0.0105 0.7641 -0.0018 + -0.2083 -0.0245 0.0000 0.0000 + ( 51.15%) -0.7152* C 7 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5961 0.0117 -0.7883 -0.0278 + 0.1474 -0.0237 0.0000 0.0000 + 61. (0.15419) BD*( 2) C 6- C 7 + ( 48.06%) 0.6932* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0038 + ( 51.94%) -0.7207* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0030 + 62. (0.00913) BD*( 1) C 6- C 8 + ( 48.50%) 0.6964* C 6 s( 31.26%)p 2.20( 68.74%) + 0.0000 0.5590 -0.0091 -0.6017 0.0357 + -0.5692 -0.0106 0.0000 0.0000 + ( 51.50%) -0.7176* C 8 s( 25.87%)p 2.87( 74.13%) + 0.0000 0.5085 0.0119 0.7170 0.0235 + 0.4761 -0.0007 0.0000 0.0000 + 63. (0.00592) BD*( 1) C 7- H 13 + ( 35.02%) 0.5918* C 7 s( 30.48%)p 2.28( 69.52%) + 0.0000 -0.5518 0.0161 -0.2692 0.0116 + 0.7887 -0.0254 0.0000 0.0000 + ( 64.98%) -0.8061* H 13 s(100.00%) + -1.0000 -0.0030 + 64. (0.00519) BD*( 1) C 8- C 9 + ( 49.65%) 0.7046* C 8 s( 25.06%)p 2.99( 74.94%) + 0.0000 -0.5006 -0.0050 0.6959 0.0213 + -0.5143 0.0114 0.0000 0.0000 + ( 50.35%) -0.7096* C 9 s( 30.07%)p 2.33( 69.93%) + 0.0000 -0.5483 0.0116 -0.5876 0.0261 + 0.5936 0.0307 0.0000 0.0000 + 65. (0.00527) BD*( 1) C 8- H 14 + ( 34.32%) 0.5858* C 8 s( 24.54%)p 3.07( 75.46%) + 0.0000 -0.4954 0.0053 0.0163 0.0021 + 0.5043 0.0018 -0.7069 0.0151 + ( 65.68%) -0.8104* H 14 s(100.00%) + -1.0000 -0.0014 + 66. (0.00527) BD*( 1) C 8- H 15 + ( 34.32%) 0.5858* C 8 s( 24.54%)p 3.07( 75.46%) + 0.0000 -0.4954 0.0053 0.0163 0.0021 + 0.5043 0.0018 0.7069 -0.0151 + ( 65.68%) -0.8104* H 15 s(100.00%) + -1.0000 -0.0014 + 67. (0.00387) BD*( 1) C 9- C 10 + ( 50.25%) 0.7089* C 9 s( 36.83%)p 1.71( 63.17%) + 0.0000 0.6067 0.0142 0.2085 -0.0238 + 0.7655 0.0405 0.0000 0.0000 + ( 49.75%) -0.7053* C 10 s( 36.35%)p 1.75( 63.65%) + 0.0000 0.6028 0.0124 -0.3245 -0.0455 + -0.7273 -0.0122 0.0000 0.0000 + 68. (0.04653) BD*( 2) C 9- C 10 + ( 46.60%) 0.6826* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0133 + ( 53.40%) -0.7308* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0110 + 69. (0.00429) BD*( 1) C 9- H 16 + ( 34.97%) 0.5914* C 9 s( 33.09%)p 2.02( 66.91%) + 0.0000 -0.5752 0.0065 0.7808 -0.0217 + 0.2426 -0.0030 0.0000 0.0000 + ( 65.03%) -0.8064* H 16 s(100.00%) + -1.0000 -0.0047 + 70. (0.00573) BD*( 1) C 10- H 17 + ( 35.10%) 0.5925* C 10 s( 32.98%)p 2.03( 67.02%) + 0.0000 -0.5742 0.0108 0.4566 -0.0125 + -0.6790 0.0208 0.0000 0.0000 + ( 64.90%) -0.8056* H 17 s(100.00%) + -1.0000 -0.0028 + 71. (0.00094) RY ( 1)Br 1 s( 0.00%)p 1.00( 24.07%)d 3.16( 75.93%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0100 -0.4905 0.0000 0.0000 0.0000 + 0.8538 0.0000 -0.1744 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00048) RY ( 2)Br 1 s( 0.00%)p 1.00( 90.76%)d 0.10( 9.24%) + 0.0000 0.0000 0.0000 -0.0004 0.0006 + 0.0000 0.0000 0.0035 0.1831 0.0000 + 0.0000 0.0103 0.9349 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2833 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.1098 + 0.0000 -0.0054 + 73. (0.00031) RY ( 3)Br 1 s( 26.06%)p 1.45( 37.71%)d 1.39( 36.23%) + 0.0000 0.0000 0.0000 0.0071 0.5104 + 0.0000 0.0000 0.0156 -0.6017 0.0000 + 0.0000 -0.0035 0.1220 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2060 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5058 + 0.0000 0.2530 + 74. (0.00011) RY ( 4)Br 1 s( 4.50%)p 7.50( 33.80%)d13.70( 61.69%) + 0.0000 0.0000 0.0000 -0.0210 0.2112 + 0.0000 0.0000 0.1047 -0.5653 0.0000 + 0.0000 -0.0230 0.0837 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2925 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5508 + 0.0000 -0.4775 + 75. (0.00005) RY ( 5)Br 1 s( 0.09%)p99.99( 9.30%)d99.99( 90.62%) + 76. (0.00002) RY ( 6)Br 1 s( 0.00%)p 1.00( 1.50%)d65.61( 98.50%) + 77. (0.00001) RY ( 7)Br 1 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) + 78. (0.00001) RY ( 8)Br 1 s( 6.18%)p 0.03( 0.20%)d15.15( 93.62%) + 79. (0.00000) RY ( 9)Br 1 s( 62.93%)p 0.46( 29.19%)d 0.13( 7.89%) + 80. (0.00353) RY ( 1) C 2 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0016 0.0146 -0.0108 0.1514 + -0.0447 0.9873 0.0000 0.0000 + 81. (0.00251) RY ( 2) C 2 s( 0.79%)p99.99( 99.21%) + 0.0000 -0.0163 0.0875 -0.0413 -0.9838 + 0.0099 0.1495 0.0000 0.0000 + 82. (0.00039) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0121 0.9999 + 83. (0.00017) RY ( 4) C 2 s( 99.20%)p 0.01( 0.80%) + 0.0000 0.0019 0.9960 0.0146 0.0837 + -0.0035 -0.0276 0.0000 0.0000 + 84. (0.00292) RY ( 1) C 3 s( 0.80%)p99.99( 99.20%) + 0.0000 0.0059 0.0890 -0.0139 -0.8452 + -0.0332 -0.5257 0.0000 0.0000 + 85. (0.00169) RY ( 2) C 3 s( 0.55%)p99.99( 99.45%) + 0.0000 0.0032 0.0739 -0.0365 0.5313 + 0.0310 -0.8426 0.0000 0.0000 + 86. (0.00024) RY ( 3) C 3 s( 98.61%)p 0.01( 1.39%) + 0.0000 -0.0055 0.9930 0.0121 0.0353 + 0.0226 0.1096 0.0000 0.0000 + 87. (0.00022) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0029 1.0000 + 88. (0.00247) RY ( 1) C 4 s( 0.48%)p99.99( 99.52%) + 0.0000 0.0035 0.0691 0.0130 0.3759 + -0.0296 -0.9235 0.0000 0.0000 + 89. (0.00179) RY ( 2) C 4 s( 2.54%)p38.44( 97.46%) + 0.0000 0.0001 0.1592 0.0450 -0.9173 + 0.0212 -0.3615 0.0000 0.0000 + 90. (0.00017) RY ( 3) C 4 s( 96.94%)p 0.03( 3.06%) + 0.0000 -0.0043 0.9846 -0.0065 0.1227 + 0.0205 0.1228 0.0000 0.0002 + 91. (0.00017) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0000 0.0000 -0.0005 -1.0000 + 92. (0.00232) RY ( 1) C 5 s( 0.98%)p99.99( 99.02%) + 0.0000 0.0212 0.0968 -0.0238 -0.4569 + 0.0072 -0.8836 0.0000 0.0000 + 93. (0.00203) RY ( 2) C 5 s( 3.46%)p27.92( 96.54%) + 0.0000 0.0096 0.1857 0.0083 0.8808 + 0.0168 -0.4350 0.0000 0.0000 + 94. (0.00042) RY ( 3) C 5 s( 95.60%)p 0.05( 4.40%) + 0.0000 -0.0033 0.9777 -0.0064 -0.1218 + -0.0138 0.1701 0.0000 0.0000 + 95. (0.00007) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 96. (0.00218) RY ( 1) C 6 s( 1.98%)p49.60( 98.02%) + 0.0000 -0.0064 0.1404 0.0249 0.8019 + 0.0046 0.5801 0.0000 0.0000 + 97. (0.00164) RY ( 2) C 6 s( 3.92%)p24.52( 96.08%) + 0.0000 0.0226 0.1967 -0.0048 -0.5964 + -0.0278 0.7774 0.0000 0.0000 + 98. (0.00047) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0038 1.0000 + 99. (0.00038) RY ( 4) C 6 s( 94.14%)p 0.06( 5.86%) + 0.0000 -0.0041 0.9703 -0.0169 0.0052 + 0.0032 -0.2414 0.0000 0.0000 + 100. (0.00309) RY ( 1) C 7 s( 2.59%)p37.55( 97.41%) + 0.0000 0.0036 0.1610 0.0110 -0.6227 + 0.0368 0.7647 0.0000 0.0000 + 101. (0.00189) RY ( 2) C 7 s( 0.79%)p99.99( 99.21%) + 0.0000 -0.0033 0.0885 0.0452 -0.7620 + 0.0019 -0.6399 0.0000 0.0000 + 102. (0.00031) RY ( 3) C 7 s( 96.57%)p 0.04( 3.43%) + 0.0000 -0.0069 0.9827 -0.0001 0.1702 + -0.0296 -0.0668 0.0000 0.0000 + 103. (0.00016) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0030 1.0000 + 104. (0.00105) RY ( 1) C 8 s( 1.64%)p60.13( 98.36%) + 0.0000 0.0073 0.1277 -0.0079 -0.0041 + 0.0026 0.9917 0.0000 0.0000 + 105. (0.00086) RY ( 2) C 8 s( 3.96%)p24.27( 96.04%) + 0.0000 0.0000 0.1989 -0.0320 0.9792 + -0.0052 -0.0218 0.0000 0.0000 + 106. (0.00017) RY ( 3) C 8 s( 94.39%)p 0.06( 5.61%) + 0.0000 -0.0043 0.9715 0.0022 -0.2002 + -0.0133 -0.1258 0.0000 0.0000 + 107. (0.00011) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0214 0.9998 + 108. (0.00139) RY ( 1) C 9 s( 1.78%)p55.25( 98.22%) + 0.0000 0.0137 0.1326 0.0385 0.9624 + -0.0062 0.2335 0.0000 0.0000 + 109. (0.00084) RY ( 2) C 9 s( 5.30%)p17.88( 94.70%) + 0.0000 -0.0128 0.2298 0.0013 -0.2591 + -0.0520 0.9366 0.0000 0.0000 + 110. (0.00049) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0133 0.9999 + 111. (0.00017) RY ( 4) C 9 s( 92.92%)p 0.08( 7.08%) + 0.0000 0.0027 0.9640 -0.0069 -0.0705 + -0.0068 -0.2564 0.0000 0.0000 + 112. (0.00208) RY ( 1) C 10 s( 0.51%)p99.99( 99.49%) + 0.0000 0.0013 0.0713 0.0384 0.1401 + -0.0070 -0.9868 0.0000 0.0000 + 113. (0.00121) RY ( 2) C 10 s( 0.18%)p99.99( 99.82%) + 0.0000 0.0125 0.0403 -0.0263 0.9877 + -0.0414 0.1424 0.0000 0.0000 + 114. (0.00015) RY ( 3) C 10 s( 99.30%)p 0.01( 0.70%) + 0.0000 -0.0041 0.9965 -0.0058 -0.0493 + 0.0182 0.0646 0.0000 0.0000 + 115. (0.00013) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0110 0.9999 + 116. (0.00053) RY ( 1) H 11 s(100.00%) + -0.0030 1.0000 + 117. (0.00036) RY ( 1) H 12 s(100.00%) + -0.0029 1.0000 + 118. (0.00053) RY ( 1) H 13 s(100.00%) + -0.0030 1.0000 + 119. (0.00037) RY ( 1) H 14 s(100.00%) + -0.0014 1.0000 + 120. (0.00037) RY ( 1) H 15 s(100.00%) + -0.0014 1.0000 + 121. (0.00030) RY ( 1) H 16 s(100.00%) + -0.0047 1.0000 + 122. (0.00031) RY ( 1) H 17 s(100.00%) + -0.0028 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.1 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 1.5 169.5 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.3 2.5 90.0 289.8 1.9 + 29. BD ( 2) C 2- C 3 90.0 107.9 179.8 347.9 90.1 0.2 52.9 90.1 + 30. BD ( 1) C 2- C 7 90.0 229.3 90.0 231.9 2.6 90.0 47.3 2.0 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.7 2.9 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.2 104.1 90.1 179.9 138.7 90.0 + 36. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.2 2.3 + 37. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.9 6.2 90.0 4.5 4.3 + 38. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.3 2.2 -- -- -- + 39. BD ( 2) C 6- C 7 90.0 347.5 179.9 244.6 90.0 0.2 289.2 90.1 + 40. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.4 5.9 90.0 34.4 3.1 + 42. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.2 3.5 90.0 315.5 4.2 + 43. BD ( 1) C 8- H 14 36.4 268.4 35.3 268.2 1.0 -- -- -- + 44. BD ( 1) C 8- H 15 143.6 268.4 144.7 268.2 1.0 -- -- -- + 45. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.2 3.7 90.0 247.0 3.6 + 46. BD ( 2) C 9- C 10 90.0 70.6 179.8 217.0 90.2 0.2 111.6 90.2 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.25 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.41 3.91 0.051 + 21. CR ( 1) C 8 106. RY ( 3) C 8 0.28 11.42 0.072 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.39 2.12 0.036 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 1.58 0.99 0.050 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 1.57 0.99 0.050 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 0.77 1.44 0.042 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 7.31 0.39 0.068 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 1.23 1.30 0.050 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 1.22 1.32 0.051 + 27. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 1.32 1.98 0.065 + 27. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 1.26 1.95 0.063 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 1.41 1.38 0.056 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 0.99 1.41 0.047 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 0.88 1.34 0.043 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 0.64 1.34 0.037 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 0.80 1.33 0.041 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 0.53 2.15 0.042 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 0.88 1.74 0.049 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 0.81 2.06 0.052 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.35 1.78 0.032 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 14.78 0.40 0.097 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 17.07 0.42 0.107 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 0.70 1.03 0.034 + 29. BD ( 2) C 2- C 3 91. RY ( 4) C 4 0.32 1.28 0.026 + 29. BD ( 2) C 2- C 3 103. RY ( 4) C 7 0.66 1.29 0.037 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 1.39 1.38 0.055 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 0.74 1.34 0.040 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 1.29 1.42 0.054 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 1.48 1.23 0.054 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 0.93 1.33 0.044 + 30. BD ( 1) C 2- C 7 84. RY ( 1) C 3 0.73 2.09 0.049 + 30. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.50 1.77 0.038 + 30. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.46 2.26 0.041 + 30. BD ( 1) C 2- C 7 97. RY ( 2) C 6 1.04 2.01 0.058 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 1.72 0.88 0.049 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 1.15 1.34 0.050 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 0.82 1.30 0.041 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.16 1.37 0.050 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 0.75 1.30 0.039 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 1.67 1.25 0.058 + 31. BD ( 1) C 3- C 4 80. RY ( 1) C 2 0.87 1.80 0.050 + 31. BD ( 1) C 3- C 4 81. RY ( 2) C 2 0.46 2.06 0.039 + 31. BD ( 1) C 3- C 4 92. RY ( 1) C 5 0.39 2.17 0.037 + 31. BD ( 1) C 3- C 4 93. RY ( 2) C 5 1.02 2.12 0.059 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.47 0.75 0.024 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.42 1.21 0.028 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 1.47 1.21 0.053 + 32. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 0.56 1.24 0.033 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 1.37 1.24 0.052 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 0.76 1.93 0.048 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 0.70 1.98 0.047 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.04 1.39 0.048 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 0.68 1.33 0.038 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 0.80 1.32 0.041 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 1.68 1.35 0.060 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 1.54 1.27 0.056 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 0.64 1.22 0.035 + 33. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.32 2.08 0.032 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.15 1.76 0.057 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.54 2.24 0.044 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.47 1.99 0.039 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 0.75 2.02 0.049 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 19.23 0.37 0.106 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 16.01 0.40 0.101 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 8.72 0.42 0.076 + 34. BD ( 2) C 4- C 5 87. RY ( 4) C 3 0.34 1.27 0.026 + 34. BD ( 2) C 4- C 5 98. RY ( 3) C 6 0.32 1.32 0.026 + 34. BD ( 2) C 4- C 5 115. RY ( 4) C 10 0.38 1.26 0.027 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 1.50 1.21 0.054 + 35. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.51 1.24 0.032 + 35. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 0.47 1.24 0.030 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 1.67 1.20 0.057 + 35. BD ( 1) C 4- H 12 84. RY ( 1) C 3 0.70 1.93 0.046 + 35. BD ( 1) C 4- H 12 92. RY ( 1) C 5 0.28 2.04 0.030 + 35. BD ( 1) C 4- H 12 93. RY ( 2) C 5 0.64 1.99 0.045 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 1.67 1.38 0.061 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 0.92 1.30 0.044 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 0.96 1.26 0.044 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 1.68 1.39 0.061 + 36. BD ( 1) C 5- C 6 62. BD*( 1) C 6- C 8 0.76 1.20 0.038 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 0.94 1.30 0.044 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.48 1.18 0.030 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 0.81 1.30 0.041 + 36. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.50 2.11 0.041 + 36. BD ( 1) C 5- C 6 89. RY ( 2) C 4 0.78 1.70 0.046 + 36. BD ( 1) C 5- C 6 101. RY ( 2) C 7 1.22 1.74 0.058 + 36. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.40 1.68 0.033 + 36. BD ( 1) C 5- C 6 112. RY ( 1) C 10 0.68 2.00 0.046 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 0.58 1.33 0.035 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 1.46 1.34 0.056 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 0.91 1.30 0.043 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 1.23 1.35 0.051 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.39 1.16 0.027 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 0.51 1.14 0.030 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 0.67 1.39 0.039 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 1.42 1.27 0.053 + 37. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.43 1.27 0.030 + 37. BD ( 1) C 5- C 10 88. RY ( 1) C 4 1.06 2.07 0.059 + 37. BD ( 1) C 5- C 10 96. RY ( 1) C 6 0.76 2.19 0.051 + 37. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.40 2.01 0.036 + 37. BD ( 1) C 5- C 10 109. RY ( 2) C 9 0.59 1.60 0.039 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 1.60 0.89 0.048 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 1.30 1.35 0.053 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 1.69 1.34 0.060 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 0.58 1.26 0.034 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 1.35 1.21 0.051 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 1.06 1.31 0.047 + 38. BD ( 1) C 6- C 7 80. RY ( 1) C 2 0.97 1.81 0.053 + 38. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.42 2.07 0.037 + 38. BD ( 1) C 6- C 7 92. RY ( 1) C 5 0.87 2.18 0.055 + 38. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.45 1.70 0.035 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 16.86 0.36 0.098 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 17.73 0.38 0.103 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 0.99 0.87 0.037 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 0.99 0.87 0.037 + 39. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.29 1.30 0.025 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 0.77 1.27 0.040 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 1.37 1.31 0.053 + 40. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 0.76 1.27 0.039 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.46 1.19 0.029 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 1.43 1.32 0.055 + 40. BD ( 1) C 6- C 8 64. BD*( 1) C 8- C 9 0.27 1.11 0.022 + 40. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 14 0.39 1.19 0.027 + 40. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 15 0.39 1.19 0.027 + 40. BD ( 1) C 6- C 8 67. BD*( 1) C 9- C 10 0.28 1.36 0.024 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 0.91 1.24 0.042 + 40. BD ( 1) C 6- C 8 93. RY ( 2) C 5 0.61 2.05 0.045 + 40. BD ( 1) C 6- C 8 100. RY ( 1) C 7 0.99 1.96 0.055 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.43 0.75 0.023 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 1.35 1.21 0.051 + 41. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.45 1.21 0.030 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 1.62 1.20 0.056 + 41. BD ( 1) C 7- H 13 60. BD*( 1) C 6- C 7 0.74 1.26 0.038 + 41. BD ( 1) C 7- H 13 62. BD*( 1) C 6- C 8 0.26 1.06 0.021 + 41. BD ( 1) C 7- H 13 81. RY ( 2) C 2 0.81 1.93 0.050 + 41. BD ( 1) C 7- H 13 96. RY ( 1) C 6 0.94 2.09 0.056 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.40 1.27 0.028 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 0.81 1.19 0.039 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 1.45 1.32 0.055 + 42. BD ( 1) C 8- C 9 62. BD*( 1) C 6- C 8 0.28 1.13 0.022 + 42. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 14 0.33 1.19 0.025 + 42. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 15 0.33 1.19 0.025 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 0.42 1.36 0.030 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 2.00 1.24 0.063 + 42. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.33 1.91 0.032 + 42. BD ( 1) C 8- C 9 113. RY ( 2) C 10 0.97 1.69 0.051 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.31 1.18 0.024 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 2.46 0.62 0.049 + 43. BD ( 1) C 8- H 14 62. BD*( 1) C 6- C 8 0.25 1.04 0.021 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 2.27 0.64 0.048 + 43. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.33 1.54 0.029 + 43. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.33 1.46 0.028 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.31 1.18 0.024 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 2.46 0.62 0.049 + 44. BD ( 1) C 8- H 15 62. BD*( 1) C 6- C 8 0.25 1.04 0.021 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 2.27 0.64 0.048 + 44. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.33 1.54 0.029 + 44. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.33 1.46 0.028 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 1.19 1.42 0.052 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 0.71 1.30 0.038 + 45. BD ( 1) C 9- C 10 62. BD*( 1) C 6- C 8 0.37 1.24 0.027 + 45. BD ( 1) C 9- C 10 64. BD*( 1) C 8- C 9 0.38 1.22 0.027 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 0.71 1.35 0.039 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 1.07 1.35 0.048 + 45. BD ( 1) C 9- C 10 92. RY ( 1) C 5 0.81 2.21 0.054 + 45. BD ( 1) C 9- C 10 93. RY ( 2) C 5 0.34 2.16 0.034 + 45. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.48 1.72 0.036 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 9.13 0.43 0.079 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 1.53 0.92 0.047 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 1.53 0.92 0.047 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 1.38 1.14 0.050 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 0.57 1.09 0.031 + 47. BD ( 1) C 9- H 16 67. BD*( 1) C 9- C 10 0.43 1.32 0.030 + 47. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.30 1.58 0.027 + 47. BD ( 1) C 9- H 16 112. RY ( 1) C 10 0.71 1.89 0.046 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 0.64 1.21 0.035 + 48. BD ( 1) C 10- H 17 59. BD*( 1) C 5- C 10 0.25 1.13 0.021 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 1.21 1.05 0.045 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 0.69 1.30 0.038 + 48. BD ( 1) C 10- H 17 92. RY ( 1) C 5 0.55 2.05 0.042 + 48. BD ( 1) C 10- H 17 108. RY ( 1) C 9 0.73 1.92 0.047 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 1.00000 -20.68563 + 2. CR ( 2)Br 1 1.00000 -451.57056 + 3. CR ( 3)Br 1 1.00000 -79.90778 + 4. CR ( 4)Br 1 1.00000 -7.39929 + 5. CR ( 5)Br 1 0.99999 -55.80743 + 6. CR ( 6)Br 1 1.00000 -7.38429 + 7. CR ( 7)Br 1 1.00000 -55.80369 + 8. CR ( 8)Br 1 1.00000 -7.38791 + 9. CR ( 9)Br 1 1.00000 -55.80484 + 10. CR (10)Br 1 0.99983 -2.95215 + 11. CR (11)Br 1 0.99994 -2.95476 + 12. CR (12)Br 1 1.00000 -2.94299 + 13. CR (13)Br 1 0.99973 -2.95230 73(g) + 14. CR (14)Br 1 0.99990 -2.94785 + 15. CR ( 1) C 2 0.99995 -10.49938 + 16. CR ( 1) C 3 0.99993 -10.43259 + 17. CR ( 1) C 4 0.99992 -10.43570 + 18. CR ( 1) C 5 0.99995 -10.45891 + 19. CR ( 1) C 6 0.99996 -10.44843 + 20. CR ( 1) C 7 0.99992 -10.43354 + 21. CR ( 1) C 8 0.99988 -10.42118 106(g) + 22. CR ( 1) C 9 0.99994 -10.45161 + 23. CR ( 1) C 10 0.99992 -10.43672 + 24. LP ( 1)Br 1 0.99862 -0.93862 81(v) + 25. LP ( 2)Br 1 0.99018 -0.52958 50(v),52(v),80(v) + 26. LP ( 3)Br 1 0.97189 -0.53346 51(v) + 27. BD ( 1)Br 1- C 2 0.99325 -0.80828 84(v),100(v),53(v),60(v) + 28. BD ( 1) C 2- C 3 0.99160 -0.92050 52(g),53(g),54(g),89(v) + 100(v),63(v),57(v),88(v) + 101(v) + 29. BD ( 2) C 2- C 3 0.84853 -0.52832 61(v),56(v),71(v),103(v) + 91(v) + 30. BD ( 1) C 2- C 7 0.99072 -0.91681 62(v),50(g),60(g),97(v) + 63(g),54(v),84(v),85(v) + 96(v) + 31. BD ( 1) C 3- C 4 0.98758 -0.88114 49(v),59(v),55(g),50(g) + 93(v),80(v),54(g),57(g) + 81(v),92(v) + 32. BD ( 1) C 3- H 11 0.99039 -0.74837 52(v),55(v),81(v),88(v) + 53(g),49(v),50(g) + 33. BD ( 1) C 4- C 5 0.98941 -0.90277 58(g),59(g),85(v),53(g) + 57(g),112(v),54(v),62(v) + 96(v),97(v),84(v) + 34. BD ( 2) C 4- C 5 0.82625 -0.51073 51(v),61(v),68(v),115(v) + 87(v),98(v) + 35. BD ( 1) C 4- H 12 0.99073 -0.75024 58(v),50(v),84(v),93(v) + 53(g),55(g),92(v) + 36. BD ( 1) C 5- C 6 0.98514 -0.88395 60(g),55(g),101(v),59(g) + 63(v),57(v),70(v),89(v) + 62(g),112(v),88(v),64(v) + 105(v) + 37. BD ( 1) C 5- C 10 0.98810 -0.84643 55(g),69(v),60(v),88(v) + 58(g),96(v),67(g),109(v) + 53(v),64(v),70(g),108(v) + 62(v) + 38. BD ( 1) C 6- C 7 0.98631 -0.89281 58(g),49(v),62(g),52(g) + 63(g),80(v),92(v),59(v) + 104(v),81(v) + 39. BD ( 2) C 6- C 7 0.81904 -0.50052 56(v),51(v),65(v),66(v) + 95(v) + 40. BD ( 1) C 6- C 8 0.98885 -0.81588 60(g),55(v),100(v),69(v) + 52(v),58(g),93(v),59(v) + 65(g),66(g),67(v),64(g) + 41. BD ( 1) C 7- H 13 0.99005 -0.75087 58(v),50(v),96(v),81(v) + 60(g),52(g),49(v),62(v) + 42. BD ( 1) C 8- C 9 0.99145 -0.81649 70(v),60(v),113(v),59(v) + 67(g),58(v),97(v),65(g) + 66(g),62(g) + 43. BD ( 1) C 8- H 14 0.97887 -0.73069 61(v),68(v),110(v),98(v) + 58(v),62(g) + 44. BD ( 1) C 8- H 15 0.97887 -0.73069 61(v),68(v),110(v),98(v) + 58(v),62(g) + 45. BD ( 1) C 9- C 10 0.99359 -0.92564 55(v),70(g),92(v),59(g) + 69(g),105(v),64(g),62(v) + 93(v) + 46. BD ( 2) C 9- C 10 0.96481 -0.55171 56(v),65(v),66(v) + 47. BD ( 1) C 9- H 16 0.99351 -0.77354 59(v),112(v),62(v),67(g) + 104(v) + 48. BD ( 1) C 10- H 17 0.99315 -0.76230 64(v),108(v),67(g),58(v) + 92(v),59(g) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.01173 -0.00176 + 50. BD*( 1) C 2- C 3 0.01044 0.46016 + 51. BD*( 2) C 2- C 3 0.20112 -0.14219 + 52. BD*( 1) C 2- C 7 0.01042 0.45850 + 53. BD*( 1) C 3- C 4 0.00708 0.48694 + 54. BD*( 1) C 3- H 11 0.00509 0.42286 + 55. BD*( 1) C 4- C 5 0.00996 0.49173 + 56. BD*( 2) C 4- C 5 0.19460 -0.12485 + 57. BD*( 1) C 4- H 12 0.00513 0.41702 + 58. BD*( 1) C 5- C 6 0.01248 0.44948 + 59. BD*( 1) C 5- C 10 0.01160 0.37141 + 60. BD*( 1) C 6- C 7 0.01072 0.50749 + 61. BD*( 2) C 6- C 7 0.15419 -0.10753 + 62. BD*( 1) C 6- C 8 0.00913 0.31277 + 63. BD*( 1) C 7- H 13 0.00592 0.41309 + 64. BD*( 1) C 8- C 9 0.00519 0.29232 + 65. BD*( 1) C 8- H 14 0.00527 0.37004 + 66. BD*( 1) C 8- H 15 0.00527 0.37004 + 67. BD*( 1) C 9- C 10 0.00387 0.54175 + 68. BD*( 2) C 9- C 10 0.04653 -0.09454 + 69. BD*( 1) C 9- H 16 0.00429 0.42016 + 70. BD*( 1) C 10- H 17 0.00573 0.42073 + 71. RY ( 1)Br 1 0.00094 0.50658 + 72. RY ( 2)Br 1 0.00048 0.58610 + 73. RY ( 3)Br 1 0.00031 0.95911 + 74. RY ( 4)Br 1 0.00011 0.63861 + 75. RY ( 5)Br 1 0.00005 0.76825 + 76. RY ( 6)Br 1 0.00002 0.47686 + 77. RY ( 7)Br 1 0.00001 0.60230 + 78. RY ( 8)Br 1 0.00001 0.50245 + 79. RY ( 9)Br 1 0.00000 0.56491 + 80. RY ( 1) C 2 0.00353 0.91496 + 81. RY ( 2) C 2 0.00251 1.17744 + 82. RY ( 3) C 2 0.00039 0.75288 + 83. RY ( 4) C 2 0.00017 0.53981 + 84. RY ( 1) C 3 0.00292 1.17519 + 85. RY ( 2) C 3 0.00169 0.85775 + 86. RY ( 3) C 3 0.00024 0.56481 + 87. RY ( 4) C 3 0.00022 0.75661 + 88. RY ( 1) C 4 0.00247 1.22772 + 89. RY ( 2) C 4 0.00179 0.81584 + 90. RY ( 3) C 4 0.00017 0.57352 + 91. RY ( 4) C 4 0.00017 0.75558 + 92. RY ( 1) C 5 0.00232 1.28779 + 93. RY ( 2) C 5 0.00203 1.23501 + 94. RY ( 3) C 5 0.00042 0.57910 + 95. RY ( 4) C 5 0.00007 0.79914 + 96. RY ( 1) C 6 0.00218 1.33865 + 97. RY ( 2) C 6 0.00164 1.08988 + 98. RY ( 3) C 6 0.00047 0.81312 + 99. RY ( 4) C 6 0.00038 0.59901 + 100. RY ( 1) C 7 0.00309 1.13961 + 101. RY ( 2) C 7 0.00189 0.86046 + 102. RY ( 3) C 7 0.00031 0.55967 + 103. RY ( 4) C 7 0.00016 0.75982 + 104. RY ( 1) C 8 0.00105 0.80946 + 105. RY ( 2) C 8 0.00086 0.79133 + 106. RY ( 3) C 8 0.00017 0.99820 + 107. RY ( 4) C 8 0.00011 0.90330 + 108. RY ( 1) C 9 0.00139 1.15881 + 109. RY ( 2) C 9 0.00084 0.75448 + 110. RY ( 3) C 9 0.00049 0.73225 + 111. RY ( 4) C 9 0.00017 0.59151 + 112. RY ( 1) C 10 0.00208 1.11333 + 113. RY ( 2) C 10 0.00121 0.87057 + 114. RY ( 3) C 10 0.00015 0.54994 + 115. RY ( 4) C 10 0.00013 0.74554 + 116. RY ( 1) H 11 0.00053 0.46165 + 117. RY ( 1) H 12 0.00036 0.46083 + 118. RY ( 1) H 13 0.00053 0.46291 + 119. RY ( 1) H 14 0.00037 0.46127 + 120. RY ( 1) H 15 0.00037 0.46127 + 121. RY ( 1) H 16 0.00030 0.43472 + 122. RY ( 1) H 17 0.00031 0.44597 + ------------------------------- + Total Lewis 47.21966 ( 98.3743%) + Valence non-Lewis 0.73577 ( 1.5328%) + Rydberg non-Lewis 0.04457 ( 0.0929%) + ------------------------------- + Total unit 1 48.00000 (100.0000%) + Charge unit 1 0.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 1.00000 -20.68496 + 2 Br 1 s Cor( 1s) 1.00000 -451.57004 + 3 Br 1 s Cor( 2s) 1.00000 -79.90758 + 4 Br 1 s Val( 4s) 0.93912 -0.93970 + 5 Br 1 s Ryd( 5s) 0.00143 0.69997 + 6 Br 1 px Cor( 3p) 1.00000 -7.39911 + 7 Br 1 px Cor( 2p) 0.99999 -55.80726 + 8 Br 1 px Val( 4p) 0.55261 -0.39640 + 9 Br 1 px Ryd( 5p) 0.00167 0.57896 + 10 Br 1 py Cor( 3p) 1.00000 -7.38404 + 11 Br 1 py Cor( 2p) 1.00000 -55.80347 + 12 Br 1 py Val( 4p) 0.97102 -0.52121 + 13 Br 1 py Ryd( 5p) 0.00080 0.60795 + 14 Br 1 pz Cor( 3p) 1.00000 -7.38618 + 15 Br 1 pz Cor( 2p) 1.00000 -55.80364 + 16 Br 1 pz Val( 4p) 0.80743 -0.48274 + 17 Br 1 pz Ryd( 5p) 0.00026 0.57143 + 18 Br 1 dxy Cor( 3d) 0.99983 -2.95206 + 19 Br 1 dxy Ryd( 4d) 0.00080 0.75930 + 20 Br 1 dxz Cor( 3d) 0.99993 -2.95401 + 21 Br 1 dxz Ryd( 4d) 0.00156 0.54948 + 22 Br 1 dyz Cor( 3d) 1.00000 -2.94222 + 23 Br 1 dyz Ryd( 4d) 0.00008 0.48575 + 24 Br 1 dx2y2 Cor( 3d) 0.99973 -2.95222 + 25 Br 1 dx2y2 Ryd( 4d) 0.00233 0.81461 + 26 Br 1 dz2 Cor( 3d) 0.99990 -2.94687 + 27 Br 1 dz2 Ryd( 4d) 0.00080 0.59541 + + 28 C 2 s Cor( 1s) 0.99995 -10.49588 + 29 C 2 s Val( 2s) 0.47528 -0.33724 + 30 C 2 s Ryd( 3s) 0.00028 0.54657 + 31 C 2 px Val( 2p) 0.51364 -0.31456 + 32 C 2 px Ryd( 3p) 0.00349 1.16590 + 33 C 2 py Val( 2p) 0.55070 -0.24607 + 34 C 2 py Ryd( 3p) 0.00429 0.93611 + 35 C 2 pz Val( 2p) 0.35413 -0.29094 + 36 C 2 pz Ryd( 3p) 0.00066 0.76872 + + 37 C 3 s Cor( 1s) 0.99993 -10.43256 + 38 C 3 s Val( 2s) 0.48271 -0.27586 + 39 C 3 s Ryd( 3s) 0.00055 0.57137 + 40 C 3 px Val( 2p) 0.57487 -0.23057 + 41 C 3 px Ryd( 3p) 0.00344 0.99830 + 42 C 3 py Val( 2p) 0.57729 -0.24214 + 43 C 3 py Ryd( 3p) 0.00275 1.04082 + 44 C 3 pz Val( 2p) 0.46760 -0.29462 + 45 C 3 pz Ryd( 3p) 0.00023 0.75802 + + 46 C 4 s Cor( 1s) 0.99992 -10.43498 + 47 C 4 s Val( 2s) 0.47732 -0.26023 + 48 C 4 s Ryd( 3s) 0.00046 0.57239 + 49 C 4 px Val( 2p) 0.53485 -0.20002 + 50 C 4 px Ryd( 3p) 0.00278 0.87939 + 51 C 4 py Val( 2p) 0.60715 -0.24918 + 52 C 4 py Ryd( 3p) 0.00298 1.18054 + 53 C 4 pz Val( 2p) 0.43150 -0.28156 + 54 C 4 pz Ryd( 3p) 0.00020 0.75886 + + 55 C 5 s Cor( 1s) 0.99995 -10.45641 + 56 C 5 s Val( 2s) 0.43446 -0.22895 + 57 C 5 s Ryd( 3s) 0.00055 0.56781 + 58 C 5 px Val( 2p) 0.54953 -0.23595 + 59 C 5 px Ryd( 3p) 0.00234 1.31976 + 60 C 5 py Val( 2p) 0.54906 -0.22622 + 61 C 5 py Ryd( 3p) 0.00268 1.22452 + 62 C 5 pz Val( 2p) 0.35870 -0.26838 + 63 C 5 pz Ryd( 3p) 0.00006 0.81004 + + 64 C 6 s Cor( 1s) 0.99995 -10.44729 + 65 C 6 s Val( 2s) 0.42989 -0.22895 + 66 C 6 s Ryd( 3s) 0.00054 0.57406 + 67 C 6 px Val( 2p) 0.55082 -0.22011 + 68 C 6 px Ryd( 3p) 0.00256 1.30498 + 69 C 6 py Val( 2p) 0.53264 -0.22533 + 70 C 6 py Ryd( 3p) 0.00212 1.15304 + 71 C 6 pz Val( 2p) 0.41859 -0.28106 + 72 C 6 pz Ryd( 3p) 0.00048 0.81860 + + 73 C 7 s Cor( 1s) 0.99992 -10.43398 + 74 C 7 s Val( 2s) 0.47546 -0.25979 + 75 C 7 s Ryd( 3s) 0.00069 0.55716 + 76 C 7 px Val( 2p) 0.53994 -0.20963 + 77 C 7 px Ryd( 3p) 0.00337 0.84840 + 78 C 7 py Val( 2p) 0.61283 -0.26599 + 79 C 7 py Ryd( 3p) 0.00317 1.16743 + 80 C 7 pz Val( 2p) 0.49174 -0.30274 + 81 C 7 pz Ryd( 3p) 0.00021 0.75871 + + 82 C 8 s Cor( 1s) 0.99988 -10.42148 + 83 C 8 s Val( 2s) 0.52875 -0.35525 + 84 C 8 s Ryd( 3s) 0.00030 1.01102 + 85 C 8 px Val( 2p) 0.51263 -0.25362 + 86 C 8 px Ryd( 3p) 0.00129 0.79378 + 87 C 8 py Val( 2p) 0.59651 -0.28130 + 88 C 8 py Ryd( 3p) 0.00108 0.80362 + 89 C 8 pz Val( 2p) 0.65281 -0.31245 + 90 C 8 pz Ryd( 3p) 0.00037 0.90259 + + 91 C 9 s Cor( 1s) 0.99994 -10.44737 + 92 C 9 s Val( 2s) 0.49562 -0.30352 + 93 C 9 s Ryd( 3s) 0.00041 0.57377 + 94 C 9 px Val( 2p) 0.59162 -0.24451 + 95 C 9 px Ryd( 3p) 0.00220 1.15387 + 96 C 9 py Val( 2p) 0.52246 -0.20708 + 97 C 9 py Ryd( 3p) 0.00203 0.79819 + 98 C 9 pz Val( 2p) 0.23687 -0.22966 + 99 C 9 pz Ryd( 3p) 0.00033 0.74780 + + 100 C 10 s Cor( 1s) 0.99992 -10.43677 + 101 C 10 s Val( 2s) 0.49359 -0.28947 + 102 C 10 s Ryd( 3s) 0.00032 0.55563 + 103 C 10 px Val( 2p) 0.53777 -0.22349 + 104 C 10 px Ryd( 3p) 0.00238 0.92630 + 105 C 10 py Val( 2p) 0.60271 -0.25073 + 106 C 10 py Ryd( 3p) 0.00286 1.06635 + 107 C 10 pz Val( 2p) 0.46260 -0.29809 + 108 C 10 pz Ryd( 3p) 0.00020 0.74555 + + 109 H 11 s Val( 1s) 0.34923 0.00433 + 110 H 11 s Ryd( 2s) 0.00054 0.46329 + + 111 H 12 s Val( 1s) 0.35403 -0.00317 + 112 H 12 s Ryd( 2s) 0.00037 0.46234 + + 113 H 13 s Val( 1s) 0.34998 -0.00432 + 114 H 13 s Ryd( 2s) 0.00053 0.46457 + + 115 H 14 s Val( 1s) 0.33646 -0.01674 + 116 H 14 s Ryd( 2s) 0.00034 0.46203 + + 117 H 15 s Val( 1s) 0.33646 -0.01674 + 118 H 15 s Ryd( 2s) 0.00034 0.46203 + + 119 H 16 s Val( 1s) 0.36048 -0.00787 + 120 H 16 s Ryd( 2s) 0.00030 0.43665 + + 121 H 17 s Val( 1s) 0.35270 0.00061 + 122 H 17 s Ryd( 2s) 0.00031 0.44744 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.22071 13.99937 3.27018 0.00974 17.27929 + C 2 0.09758 0.99995 1.89375 0.00872 2.90242 + C 3 -0.10936 0.99993 2.10246 0.00697 3.10936 + C 4 -0.05716 0.99992 2.05083 0.00642 3.05716 + C 5 0.10267 0.99995 1.89175 0.00563 2.89733 + C 6 0.06241 0.99995 1.93194 0.00569 2.93759 + C 7 -0.12733 0.99992 2.11997 0.00744 3.12733 + C 8 -0.29363 0.99988 2.29070 0.00305 3.29363 + C 9 0.14853 0.99994 1.84656 0.00497 2.85147 + C 10 -0.10234 0.99992 2.09667 0.00575 3.10234 + H 11 0.15023 0.00000 0.34923 0.00054 0.34977 + H 12 0.14560 0.00000 0.35403 0.00037 0.35440 + H 13 0.14949 0.00000 0.34998 0.00053 0.35051 + H 14 0.16320 0.00000 0.33646 0.00034 0.33680 + H 15 0.16320 0.00000 0.33646 0.00034 0.33680 + H 16 0.13921 0.00000 0.36048 0.00030 0.36079 + H 17 0.14699 0.00000 0.35270 0.00031 0.35301 + ==================================================================== + * Total * 1.00000 22.99874 23.93414 0.06712 47.00000 + + Natural Population + --------------------------------------------------------- + Core 22.99874 ( 99.9945% of 23) + Valence 23.93414 ( 99.7256% of 24) + Natural Minimal Basis 46.93288 ( 99.8572% of 47) + Natural Rydberg Basis 0.06712 ( 0.1428% of 47) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 0.94)4p( 2.33)4d( 0.01) + C 2 [core]2s( 0.48)2p( 1.42)3p( 0.01) + C 3 [core]2s( 0.48)2p( 1.62)3p( 0.01) + C 4 [core]2s( 0.48)2p( 1.57)3p( 0.01) + C 5 [core]2s( 0.43)2p( 1.46)3p( 0.01) + C 6 [core]2s( 0.43)2p( 1.50)3p( 0.01) + C 7 [core]2s( 0.48)2p( 1.64)3p( 0.01) + C 8 [core]2s( 0.53)2p( 1.76) + C 9 [core]2s( 0.50)2p( 1.35) + C 10 [core]2s( 0.49)2p( 1.60)3p( 0.01) + H 11 1s( 0.35) + H 12 1s( 0.35) + H 13 1s( 0.35) + H 14 1s( 0.34) + H 15 1s( 0.34) + H 16 1s( 0.36) + H 17 1s( 0.35) + + + 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 45.16659 1.83341 23 19 0 5 3 5 + 2 2 0.85 45.92412 1.07588 23 21 0 3 1 3 + 3 2 0.80 45.77376 1.22624 23 20 0 4 1 3 + 4 3 0.85 46.37865 0.62135 23 21 1 2 0 2 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 22.99874 ( 99.995% of 23) + Valence Lewis 23.37991 ( 97.416% of 24) + ================== ============================= + Total Lewis 46.37865 ( 98.678% of 47) + ----------------------------------------------------- + Valence non-Lewis 0.57719 ( 1.228% of 47) + Rydberg non-Lewis 0.04416 ( 0.094% of 47) + ================== ============================= + Total non-Lewis 0.62135 ( 1.322% of 47) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (1.00000) CR ( 2)Br 1 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 + 3. (1.00000) CR ( 3)Br 1 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 + 4. (1.00000) CR ( 4)Br 1 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 + 5. (0.99999) CR ( 5)Br 1 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 + 6. (1.00000) CR ( 6)Br 1 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 + 7. (1.00000) CR ( 7)Br 1 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 + 8. (1.00000) CR ( 8)Br 1 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 + 9. (1.00000) CR ( 9)Br 1 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 + 10. (0.99983) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (0.99993) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (0.99973) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (0.99990) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (0.99995) 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 + 16. (0.99993) 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 + 17. (0.99992) 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 + 18. (0.99995) 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 + 19. (0.99995) 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 + 20. (0.99992) 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 + 21. (0.99988) 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 + 22. (0.99994) 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 + 23. (0.99992) 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 + 24. (0.99861) LP ( 1)Br 1 s( 88.58%)p 0.13( 11.42%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9411 -0.0082 + 0.0000 0.0000 0.3310 0.0147 0.0000 + 0.0000 -0.0663 -0.0029 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0014 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0034 + 0.0000 -0.0012 + 25. (0.98988) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0012 -0.0003 + 0.0000 0.0000 -0.1994 0.0037 0.0000 + 0.0000 -0.9796 0.0178 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0177 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0073 + 0.0000 -0.0002 + 26. (0.99335) BD ( 1)Br 1- C 2 + ( 47.83%) 0.6916*Br 1 s( 11.62%)p 7.55( 87.70%)d 0.06( 0.68%) + 0.0000 0.0000 0.0000 0.3369 0.0523 + 0.0000 0.0000 -0.9160 -0.0531 0.0000 + 0.0000 0.1869 0.0108 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0282 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0666 + 0.0000 -0.0399 + ( 52.17%) 0.7223* C 2 s( 23.16%)p 3.32( 76.84%) + 0.0000 0.4811 -0.0107 0.8579 -0.0478 + -0.1731 0.0100 0.0000 0.0000 + 27. (0.95934) BD ( 2)Br 1- C 2 + ( 80.11%) 0.8950*Br 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9989 -0.0115 0.0000 0.0000 0.0000 + -0.0443 0.0000 0.0089 0.0000 0.0000 + 0.0000 0.0000 + ( 19.89%) 0.4460* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9987 -0.0503 + 28. (0.99137) BD ( 1) C 2- C 3 + ( 50.99%) 0.7141* C 2 s( 38.49%)p 1.60( 61.51%) + 0.0000 0.6203 0.0073 -0.1945 0.0095 + 0.7591 0.0317 0.0000 0.0000 + ( 49.01%) 0.7001* C 3 s( 34.22%)p 1.92( 65.78%) + 0.0000 0.5847 0.0167 0.2695 0.0383 + -0.7639 -0.0115 0.0000 0.0000 + 29. (0.99049) BD ( 1) C 2- C 7 + ( 50.64%) 0.7116* C 2 s( 38.34%)p 1.61( 61.66%) + 0.0000 0.6191 0.0059 -0.4732 -0.0024 + -0.6259 -0.0320 0.0000 0.0000 + ( 49.36%) 0.7025* C 7 s( 34.17%)p 1.93( 65.83%) + 0.0000 0.5844 0.0135 0.5511 0.0403 + 0.5941 -0.0089 0.0000 0.0000 + 30. (0.98760) BD ( 1) C 3- C 4 + ( 50.18%) 0.7084* C 3 s( 35.48%)p 1.82( 64.52%) + 0.0000 0.5956 0.0047 -0.7822 -0.0113 + 0.1790 0.0355 0.0000 0.0000 + ( 49.82%) 0.7058* C 4 s( 35.10%)p 1.85( 64.90%) + 0.0000 0.5924 0.0047 0.7897 0.0244 + -0.1548 0.0286 0.0000 0.0000 + 31. (0.85988) BD ( 2) C 3- C 4 + ( 52.20%) 0.7225* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0132 + ( 47.80%) 0.6914* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0127 + 32. (0.99040) BD ( 1) C 3- H 11 + ( 65.08%) 0.8067* C 3 s( 30.35%)p 2.30( 69.65%) + 0.0000 0.5507 -0.0150 0.5603 -0.0218 + 0.6179 -0.0151 0.0000 0.0000 + ( 34.92%) 0.5910* H 11 s(100.00%) + 1.0000 0.0029 + 33. (0.98911) BD ( 1) C 4- C 5 + ( 48.35%) 0.6954* C 4 s( 34.63%)p 1.89( 65.37%) + 0.0000 0.5882 0.0166 -0.5552 -0.0374 + -0.5866 -0.0012 0.0000 0.0000 + ( 51.65%) 0.7187* C 5 s( 36.66%)p 1.73( 63.34%) + 0.0000 0.6053 0.0125 0.4894 -0.0161 + 0.6272 0.0163 0.0000 0.0000 + 34. (0.99080) BD ( 1) C 4- H 12 + ( 64.61%) 0.8038* C 4 s( 30.32%)p 2.30( 69.68%) + 0.0000 0.5505 -0.0138 -0.2567 0.0120 + 0.7938 -0.0234 0.0000 0.0000 + ( 35.39%) 0.5949* H 12 s(100.00%) + 1.0000 0.0020 + 35. (0.98485) BD ( 1) C 5- C 6 + ( 50.22%) 0.7087* C 5 s( 31.41%)p 2.18( 68.59%) + 0.0000 0.5604 -0.0026 0.2977 0.0055 + -0.7728 -0.0043 0.0000 0.0000 + ( 49.78%) 0.7055* C 6 s( 31.60%)p 2.16( 68.40%) + 0.0000 0.5621 -0.0004 -0.2308 -0.0006 + 0.7941 0.0110 0.0000 0.0000 + 36. (0.98791) BD ( 1) C 5- C 10 + ( 51.79%) 0.7196* C 5 s( 31.90%)p 2.14( 68.10%) + 0.0000 0.5648 -0.0043 -0.8192 0.0156 + 0.0940 0.0283 0.0000 0.0000 + ( 48.21%) 0.6944* C 10 s( 30.78%)p 2.25( 69.22%) + 0.0000 0.5548 0.0017 0.8263 0.0125 + 0.0898 0.0340 0.0000 0.0000 + 37. (0.98633) BD ( 1) C 6- C 7 + ( 50.89%) 0.7134* C 6 s( 37.18%)p 1.69( 62.82%) + 0.0000 0.6096 0.0113 0.7641 -0.0019 + -0.2092 -0.0243 0.0000 0.0000 + ( 49.11%) 0.7008* C 7 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5961 0.0106 -0.7886 -0.0273 + 0.1463 -0.0236 0.0000 0.0000 + 38. (0.85712) BD ( 2) C 6- C 7 + ( 45.45%) 0.6741* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0014 + ( 54.55%) 0.7386* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0098 + 39. (0.98883) BD ( 1) C 6- C 8 + ( 51.17%) 0.7153* C 6 s( 31.19%)p 2.21( 68.81%) + 0.0000 0.5584 -0.0076 -0.6016 0.0353 + -0.5699 -0.0104 0.0000 0.0000 + ( 48.83%) 0.6988* C 8 s( 25.88%)p 2.86( 74.12%) + 0.0000 0.5086 0.0117 0.7176 0.0231 + 0.4750 -0.0006 0.0000 0.0000 + 40. (0.99006) BD ( 1) C 7- H 13 + ( 65.04%) 0.8065* C 7 s( 30.33%)p 2.30( 69.67%) + 0.0000 0.5505 -0.0159 0.2691 -0.0111 + -0.7896 0.0255 0.0000 0.0000 + ( 34.96%) 0.5912* H 13 s(100.00%) + 1.0000 0.0033 + 41. (0.99134) BD ( 1) C 8- C 9 + ( 51.38%) 0.7168* C 8 s( 25.28%)p 2.96( 74.72%) + 0.0000 0.5028 0.0035 -0.6953 -0.0201 + 0.5130 -0.0116 0.0000 0.0000 + ( 48.62%) 0.6973* C 9 s( 30.08%)p 2.32( 69.92%) + 0.0000 0.5484 -0.0081 0.5878 -0.0255 + -0.5934 -0.0300 0.0000 0.0000 + 42. (0.97772) BD ( 1) C 8- H 14 + ( 65.91%) 0.8118* C 8 s( 24.42%)p 3.09( 75.58%) + 0.0000 0.4942 -0.0052 -0.0155 -0.0022 + -0.5055 -0.0016 0.7069 -0.0153 + ( 34.09%) 0.5839* H 14 s(100.00%) + 1.0000 0.0016 + 43. (0.97772) BD ( 1) C 8- H 15 + ( 65.91%) 0.8118* C 8 s( 24.42%)p 3.09( 75.58%) + 0.0000 0.4942 -0.0052 -0.0155 -0.0022 + -0.5055 -0.0016 -0.7069 0.0153 + ( 34.09%) 0.5839* H 15 s(100.00%) + 1.0000 0.0016 + 44. (0.99334) BD ( 1) C 9- C 10 + ( 49.09%) 0.7006* C 9 s( 36.81%)p 1.72( 63.19%) + 0.0000 0.6064 0.0187 0.2085 -0.0230 + 0.7656 0.0415 0.0000 0.0000 + ( 50.91%) 0.7135* C 10 s( 36.47%)p 1.74( 63.53%) + 0.0000 0.6037 0.0128 -0.3252 -0.0447 + -0.7262 -0.0126 0.0000 0.0000 + 45. (0.99347) BD ( 1) C 9- H 16 + ( 64.01%) 0.8000* C 9 s( 33.11%)p 2.02( 66.89%) + 0.0000 0.5754 -0.0043 -0.7807 0.0229 + -0.2426 0.0040 0.0000 0.0000 + ( 35.99%) 0.6000* H 16 s(100.00%) + 1.0000 -0.0001 + 46. (0.99312) BD ( 1) C 10- H 17 + ( 64.86%) 0.8054* C 10 s( 32.76%)p 2.05( 67.24%) + 0.0000 0.5723 -0.0101 -0.4575 0.0122 + 0.6801 -0.0212 0.0000 0.0000 + ( 35.14%) 0.5928* H 17 s(100.00%) + 1.0000 0.0027 + 47. (0.91726) 3C ( 1) C 5- C 9- C 10 + ( 30.39%) 0.5513* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0037 + ( 20.91%) 0.4573* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0111 + ( 48.70%) 0.6979* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0143 + ---------------- non-Lewis ---------------------------------------------------- + 48. (0.01158) BD*( 1)Br 1- C 2 + ( 52.17%) 0.7223*Br 1 s( 11.62%)p 7.55( 87.70%)d 0.06( 0.68%) + 0.0000 0.0000 0.0000 -0.3369 -0.0523 + 0.0000 0.0000 0.9160 0.0531 0.0000 + 0.0000 -0.1869 -0.0108 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0282 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0666 + 0.0000 0.0399 + ( 47.83%) -0.6916* C 2 s( 23.16%)p 3.32( 76.84%) + 0.0000 -0.4811 0.0107 -0.8579 0.0478 + 0.1731 -0.0100 0.0000 0.0000 + 49. (0.20333) BD*( 2)Br 1- C 2 + ( 19.89%) 0.4460*Br 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.9989 0.0115 0.0000 0.0000 0.0000 + 0.0443 0.0000 -0.0089 0.0000 0.0000 + 0.0000 0.0000 + ( 80.11%) -0.8950* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9987 0.0503 + 50. (0.01063) BD*( 1) C 2- C 3 + ( 49.01%) 0.7001* C 2 s( 38.49%)p 1.60( 61.51%) + 0.0000 0.6203 0.0073 -0.1945 0.0095 + 0.7591 0.0317 0.0000 0.0000 + ( 50.99%) -0.7141* C 3 s( 34.22%)p 1.92( 65.78%) + 0.0000 0.5847 0.0167 0.2695 0.0383 + -0.7639 -0.0115 0.0000 0.0000 + 51. (0.01062) BD*( 1) C 2- C 7 + ( 49.36%) 0.7025* C 2 s( 38.34%)p 1.61( 61.66%) + 0.0000 0.6191 0.0059 -0.4732 -0.0024 + -0.6259 -0.0320 0.0000 0.0000 + ( 50.64%) -0.7116* C 7 s( 34.17%)p 1.93( 65.83%) + 0.0000 0.5844 0.0135 0.5511 0.0403 + 0.5941 -0.0089 0.0000 0.0000 + 52. (0.00716) BD*( 1) C 3- C 4 + ( 49.82%) 0.7058* C 3 s( 35.48%)p 1.82( 64.52%) + 0.0000 0.5956 0.0047 -0.7822 -0.0113 + 0.1790 0.0355 0.0000 0.0000 + ( 50.18%) -0.7084* C 4 s( 35.10%)p 1.85( 64.90%) + 0.0000 0.5924 0.0047 0.7897 0.0244 + -0.1548 0.0286 0.0000 0.0000 + 53. (0.03934) BD*( 2) C 3- C 4 + ( 47.80%) 0.6914* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0132 + ( 52.20%) -0.7225* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0127 + 54. (0.00514) BD*( 1) C 3- H 11 + ( 34.92%) 0.5910* C 3 s( 30.35%)p 2.30( 69.65%) + 0.0000 -0.5507 0.0150 -0.5603 0.0218 + -0.6179 0.0151 0.0000 0.0000 + ( 65.08%) -0.8067* H 11 s(100.00%) + -1.0000 -0.0029 + 55. (0.01022) BD*( 1) C 4- C 5 + ( 51.65%) 0.7187* C 4 s( 34.63%)p 1.89( 65.37%) + 0.0000 0.5882 0.0166 -0.5552 -0.0374 + -0.5866 -0.0012 0.0000 0.0000 + ( 48.35%) -0.6954* C 5 s( 36.66%)p 1.73( 63.34%) + 0.0000 0.6053 0.0125 0.4894 -0.0161 + 0.6272 0.0163 0.0000 0.0000 + 56. (0.00523) BD*( 1) C 4- H 12 + ( 35.39%) 0.5949* C 4 s( 30.32%)p 2.30( 69.68%) + 0.0000 -0.5505 0.0138 0.2567 -0.0120 + -0.7938 0.0234 0.0000 0.0000 + ( 64.61%) -0.8038* H 12 s(100.00%) + -1.0000 -0.0020 + 57. (0.01267) BD*( 1) C 5- C 6 + ( 49.78%) 0.7055* C 5 s( 31.41%)p 2.18( 68.59%) + 0.0000 -0.5604 0.0026 -0.2977 -0.0055 + 0.7728 0.0043 0.0000 0.0000 + ( 50.22%) -0.7087* C 6 s( 31.60%)p 2.16( 68.40%) + 0.0000 -0.5621 0.0004 0.2308 0.0006 + -0.7941 -0.0110 0.0000 0.0000 + 58. (0.01159) BD*( 1) C 5- C 10 + ( 48.21%) 0.6944* C 5 s( 31.90%)p 2.14( 68.10%) + 0.0000 -0.5648 0.0043 0.8192 -0.0156 + -0.0940 -0.0283 0.0000 0.0000 + ( 51.79%) -0.7196* C 10 s( 30.78%)p 2.25( 69.22%) + 0.0000 -0.5548 -0.0017 -0.8263 -0.0125 + -0.0898 -0.0340 0.0000 0.0000 + 59. (0.01087) BD*( 1) C 6- C 7 + ( 49.11%) 0.7008* C 6 s( 37.18%)p 1.69( 62.82%) + 0.0000 0.6096 0.0113 0.7641 -0.0019 + -0.2092 -0.0243 0.0000 0.0000 + ( 50.89%) -0.7134* C 7 s( 35.55%)p 1.81( 64.45%) + 0.0000 0.5961 0.0106 -0.7886 -0.0273 + 0.1463 -0.0236 0.0000 0.0000 + 60. (0.05326) BD*( 2) C 6- C 7 + ( 54.55%) 0.7386* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0014 + ( 45.45%) -0.6741* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0098 + 61. (0.00930) BD*( 1) C 6- C 8 + ( 48.83%) 0.6988* C 6 s( 31.19%)p 2.21( 68.81%) + 0.0000 0.5584 -0.0076 -0.6016 0.0353 + -0.5699 -0.0104 0.0000 0.0000 + ( 51.17%) -0.7153* C 8 s( 25.88%)p 2.86( 74.12%) + 0.0000 0.5086 0.0117 0.7176 0.0231 + 0.4750 -0.0006 0.0000 0.0000 + 62. (0.00596) BD*( 1) C 7- H 13 + ( 34.96%) 0.5912* C 7 s( 30.33%)p 2.30( 69.67%) + 0.0000 -0.5505 0.0159 -0.2691 0.0111 + 0.7896 -0.0255 0.0000 0.0000 + ( 65.04%) -0.8065* H 13 s(100.00%) + -1.0000 -0.0033 + 63. (0.00532) BD*( 1) C 8- C 9 + ( 48.62%) 0.6973* C 8 s( 25.28%)p 2.96( 74.72%) + 0.0000 -0.5028 -0.0035 0.6953 0.0201 + -0.5130 0.0116 0.0000 0.0000 + ( 51.38%) -0.7168* C 9 s( 30.08%)p 2.32( 69.92%) + 0.0000 -0.5484 0.0081 -0.5878 0.0255 + 0.5934 0.0300 0.0000 0.0000 + 64. (0.00479) BD*( 1) C 8- H 14 + ( 34.09%) 0.5839* C 8 s( 24.42%)p 3.09( 75.58%) + 0.0000 -0.4942 0.0052 0.0155 0.0022 + 0.5055 0.0016 -0.7069 0.0153 + ( 65.91%) -0.8118* H 14 s(100.00%) + -1.0000 -0.0016 + 65. (0.00479) BD*( 1) C 8- H 15 + ( 34.09%) 0.5839* C 8 s( 24.42%)p 3.09( 75.58%) + 0.0000 -0.4942 0.0052 0.0155 0.0022 + 0.5055 0.0016 0.7069 -0.0153 + ( 65.91%) -0.8118* H 15 s(100.00%) + -1.0000 -0.0016 + 66. (0.00412) BD*( 1) C 9- C 10 + ( 50.91%) 0.7135* C 9 s( 36.81%)p 1.72( 63.19%) + 0.0000 0.6064 0.0187 0.2085 -0.0230 + 0.7656 0.0415 0.0000 0.0000 + ( 49.09%) -0.7006* C 10 s( 36.47%)p 1.74( 63.53%) + 0.0000 0.6037 0.0128 -0.3252 -0.0447 + -0.7262 -0.0126 0.0000 0.0000 + 67. (0.00451) BD*( 1) C 9- H 16 + ( 35.99%) 0.6000* C 9 s( 33.11%)p 2.02( 66.89%) + 0.0000 -0.5754 0.0043 0.7807 -0.0229 + 0.2426 -0.0040 0.0000 0.0000 + ( 64.01%) -0.8000* H 16 s(100.00%) + -1.0000 0.0001 + 68. (0.00575) BD*( 1) C 10- H 17 + ( 35.14%) 0.5928* C 10 s( 32.76%)p 2.05( 67.24%) + 0.0000 -0.5723 0.0101 0.4575 -0.0122 + -0.6801 0.0212 0.0000 0.0000 + ( 64.86%) -0.8054* H 17 s(100.00%) + -1.0000 -0.0027 + 69. (0.12531) 3Cn( 1) C 5- C 9- C 10 + ( 62.98%) 0.7936* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0037 + ( 29.76%) 0.5455* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0111 + ( 7.26%) 0.2694* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0143 + 70. (0.01571) 3C*( 1) C 5- C 9- C 10 + ( 6.63%) 0.2575* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0037 + ( 49.33%) -0.7023* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0111 + ( 44.04%) 0.6636* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0143 + 71. (0.00048) RY ( 1)Br 1 s( 0.00%)p 1.00( 89.15%)d 0.12( 10.84%) + 0.0000 0.0000 0.0000 0.0004 0.0035 + 0.0000 0.0000 -0.0033 -0.1856 0.0000 + 0.0000 -0.0104 -0.9257 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3080 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1164 + 0.0000 0.0066 + 72. (0.00035) RY ( 2)Br 1 s( 0.00%)p 1.00( 29.67%)d 2.37( 70.33%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0317 -0.5438 0.0000 0.0000 0.0000 + 0.8228 0.0000 -0.1618 0.0000 0.0000 + 0.0000 0.0000 + 73. (0.00031) RY ( 3)Br 1 s( 26.18%)p 1.36( 35.50%)d 1.46( 38.32%) + 0.0000 0.0000 0.0000 0.0080 0.5116 + 0.0000 0.0000 0.0112 -0.5824 0.0000 + 0.0000 -0.0025 0.1252 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2121 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5241 + 0.0000 0.2520 + 74. (0.00010) RY ( 4)Br 1 s( 3.82%)p 9.91( 37.83%)d15.29( 58.35%) + 0.0000 0.0000 0.0000 -0.0241 0.1939 + 0.0000 0.0000 0.1015 -0.5997 0.0000 + 0.0000 -0.0226 0.0885 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2936 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5444 + 0.0000 -0.4482 + 75. (0.00005) RY ( 5)Br 1 s( 0.08%)p99.99( 10.92%)d99.99( 89.00%) + 76. (0.00002) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) + 77. (0.00001) RY ( 7)Br 1 s( 5.36%)p 0.02( 0.13%)d17.65( 94.51%) + 78. (0.00001) RY ( 8)Br 1 s( 0.00%)p 1.00( 70.44%)d 0.42( 29.56%) + 79. (0.00001) RY ( 9)Br 1 s( 64.36%)p 0.43( 27.38%)d 0.13( 8.26%) + 80. (0.00362) RY ( 1) C 2 s( 0.02%)p99.99( 99.98%) + 0.0000 -0.0018 0.0133 -0.0107 0.1539 + -0.0445 0.9869 0.0000 0.0000 + 81. (0.00254) RY ( 2) C 2 s( 0.58%)p99.99( 99.42%) + 0.0000 -0.0193 0.0734 -0.0429 -0.9844 + 0.0101 0.1525 0.0000 0.0000 + 82. (0.00107) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0503 0.9987 + 83. (0.00016) RY ( 4) C 2 s( 99.42%)p 0.01( 0.58%) + 0.0000 -0.0016 0.9971 0.0167 0.0698 + -0.0038 -0.0243 0.0000 0.0000 + 84. (0.00287) RY ( 1) C 3 s( 0.86%)p99.99( 99.14%) + 0.0000 0.0059 0.0923 -0.0141 -0.8452 + -0.0329 -0.5251 0.0000 0.0000 + 85. (0.00169) RY ( 2) C 3 s( 0.41%)p99.99( 99.59%) + 0.0000 0.0029 0.0637 -0.0364 0.5307 + 0.0301 -0.8439 0.0000 0.0000 + 86. (0.00024) RY ( 3) C 3 s( 98.69%)p 0.01( 1.31%) + 0.0000 -0.0051 0.9934 0.0113 0.0436 + 0.0224 0.1027 0.0000 0.0000 + 87. (0.00017) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0132 0.9999 + 88. (0.00243) RY ( 1) C 4 s( 0.43%)p99.99( 99.57%) + 0.0000 0.0031 0.0656 0.0132 0.3773 + -0.0297 -0.9232 0.0000 0.0000 + 89. (0.00180) RY ( 2) C 4 s( 2.18%)p44.81( 97.82%) + 0.0000 -0.0004 0.1477 0.0450 -0.9180 + 0.0205 -0.3647 0.0000 0.0000 + 90. (0.00018) RY ( 3) C 4 s( 97.34%)p 0.03( 2.66%) + 0.0000 -0.0051 0.9866 -0.0056 0.1131 + 0.0206 0.1155 0.0000 0.0000 + 91. (0.00015) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0127 0.9999 + 92. (0.00227) RY ( 1) C 5 s( 0.72%)p99.99( 99.28%) + 0.0000 0.0211 0.0823 -0.0243 -0.4920 + 0.0069 -0.8661 0.0000 0.0000 + 93. (0.00204) RY ( 2) C 5 s( 2.87%)p33.81( 97.13%) + 0.0000 0.0087 0.1693 0.0071 0.8636 + 0.0173 -0.4744 0.0000 0.0000 + 94. (0.00040) RY ( 3) C 5 s( 96.44%)p 0.04( 3.56%) + 0.0000 -0.0070 0.9820 -0.0082 -0.1073 + -0.0132 0.1543 0.0000 0.0000 + 95. (0.00007) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 96. (0.00214) RY ( 1) C 6 s( 1.95%)p50.16( 98.05%) + 0.0000 -0.0067 0.1397 0.0249 0.8062 + 0.0047 0.5743 0.0000 0.0000 + 97. (0.00163) RY ( 2) C 6 s( 3.23%)p29.96( 96.77%) + 0.0000 0.0217 0.1784 -0.0041 -0.5905 + -0.0278 0.7862 0.0000 0.0000 + 98. (0.00048) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0014 1.0000 + 99. (0.00038) RY ( 4) C 6 s( 94.85%)p 0.05( 5.15%) + 0.0000 -0.0055 0.9739 -0.0165 -0.0071 + 0.0027 -0.2262 0.0000 0.0000 + 100. (0.00304) RY ( 1) C 7 s( 2.84%)p34.26( 97.16%) + 0.0000 0.0038 0.1684 0.0108 -0.6275 + 0.0363 0.7592 0.0000 0.0000 + 101. (0.00189) RY ( 2) C 7 s( 0.87%)p99.99( 99.13%) + 0.0000 -0.0030 0.0930 0.0446 -0.7561 + 0.0010 -0.6462 0.0000 0.0000 + 102. (0.00032) RY ( 3) C 7 s( 96.25%)p 0.04( 3.75%) + 0.0000 -0.0059 0.9810 -0.0008 0.1789 + -0.0289 -0.0682 0.0000 0.0000 + 103. (0.00017) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0098 1.0000 + 104. (0.00103) RY ( 1) C 8 s( 1.26%)p78.37( 98.74%) + 0.0000 0.0073 0.1120 -0.0047 -0.1165 + 0.0034 0.9868 0.0000 0.0000 + 105. (0.00087) RY ( 2) C 8 s( 4.43%)p21.59( 95.57%) + 0.0000 0.0007 0.2104 -0.0318 0.9729 + -0.0050 0.0909 0.0000 0.0000 + 106. (0.00017) RY ( 3) C 8 s( 94.30%)p 0.06( 5.70%) + 0.0000 -0.0037 0.9711 0.0012 -0.1975 + -0.0122 -0.1335 0.0000 0.0000 + 107. (0.00008) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 108. (0.00139) RY ( 1) C 9 s( 1.43%)p68.82( 98.57%) + 0.0000 0.0114 0.1191 0.0389 0.9680 + -0.0052 0.2170 0.0000 0.0000 + 109. (0.00085) RY ( 2) C 9 s( 5.13%)p18.48( 94.87%) + 0.0000 -0.0149 0.2261 0.0019 -0.2394 + -0.0525 0.9427 0.0000 0.0000 + 110. (0.00035) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0111 0.9999 + 111. (0.00014) RY ( 4) C 9 s( 93.43%)p 0.07( 6.57%) + 0.0000 -0.0025 0.9666 -0.0078 -0.0630 + -0.0080 -0.2483 0.0000 0.0000 + 112. (0.00203) RY ( 1) C 10 s( 0.57%)p99.99( 99.43%) + 0.0000 0.0006 0.0757 0.0387 0.1366 + -0.0067 -0.9869 0.0000 0.0000 + 113. (0.00121) RY ( 2) C 10 s( 0.41%)p99.99( 99.59%) + 0.0000 0.0129 0.0629 -0.0251 0.9868 + -0.0401 0.1407 0.0000 0.0000 + 114. (0.00015) RY ( 3) C 10 s( 99.01%)p 0.01( 0.99%) + 0.0000 -0.0037 0.9950 -0.0032 -0.0721 + 0.0192 0.0661 0.0000 0.0000 + 115. (0.00007) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 116. (0.00054) RY ( 1) H 11 s(100.00%) + -0.0029 1.0000 + 117. (0.00037) RY ( 1) H 12 s(100.00%) + -0.0020 1.0000 + 118. (0.00054) RY ( 1) H 13 s(100.00%) + -0.0033 1.0000 + 119. (0.00034) RY ( 1) H 14 s(100.00%) + -0.0016 1.0000 + 120. (0.00034) RY ( 1) H 15 s(100.00%) + -0.0016 1.0000 + 121. (0.00030) RY ( 1) H 16 s(100.00%) + 0.0001 1.0000 + 122. (0.00031) RY ( 1) H 17 s(100.00%) + -0.0027 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.0 -- -- -- -- + 27. BD ( 2)Br 1- C 2 90.0 168.5 4.3 168.6 85.7 0.2 348.0 89.8 + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.5 2.4 90.0 289.7 1.9 + 29. BD ( 1) C 2- C 7 90.0 229.3 90.0 231.8 2.5 90.0 47.3 2.0 + 31. BD ( 2) C 3- C 4 90.0 167.8 0.2 52.9 90.1 0.2 104.0 90.1 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.7 2.9 + 35. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.3 2.2 + 36. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.9 6.3 90.0 4.6 4.4 + 37. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.2 2.3 90.0 168.6 1.1 + 38. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.0 90.0 0.2 289.3 90.1 + 39. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.4 5.9 90.0 34.3 3.2 + 41. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.2 3.5 90.0 315.6 4.2 + 44. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.2 3.6 90.0 246.9 3.6 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.25 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.41 3.92 0.051 + 21. CR ( 1) C 8 106. RY ( 3) C 8 0.28 11.42 0.072 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.42 2.11 0.037 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 1.61 0.99 0.051 + 25. LP ( 2)Br 1 51. BD*( 1) C 2- C 7 1.61 0.99 0.050 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 0.81 1.44 0.043 + 26. BD ( 1)Br 1- C 2 52. BD*( 1) C 3- C 4 1.20 1.29 0.050 + 26. BD ( 1)Br 1- C 2 59. BD*( 1) C 6- C 7 1.19 1.31 0.050 + 26. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 1.31 1.98 0.064 + 26. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 1.25 1.94 0.062 + 27. BD ( 2)Br 1- C 2 53. BD*( 2) C 3- C 4 4.19 0.46 0.056 + 27. BD ( 2)Br 1- C 2 60. BD*( 2) C 6- C 7 3.91 0.46 0.054 + 28. BD ( 1) C 2- C 3 51. BD*( 1) C 2- C 7 1.52 1.38 0.058 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 3- C 4 1.02 1.40 0.048 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 0.90 1.34 0.044 + 28. BD ( 1) C 2- C 3 56. BD*( 1) C 4- H 12 0.67 1.33 0.038 + 28. BD ( 1) C 2- C 3 62. BD*( 1) C 7- H 13 0.79 1.32 0.041 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 0.50 2.14 0.041 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 0.90 1.73 0.050 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 0.79 2.05 0.051 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.33 1.77 0.031 + 29. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 1.50 1.38 0.057 + 29. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 0.72 1.33 0.039 + 29. BD ( 1) C 2- C 7 59. BD*( 1) C 6- C 7 1.32 1.42 0.055 + 29. BD ( 1) C 2- C 7 61. BD*( 1) C 6- C 8 1.53 1.22 0.055 + 29. BD ( 1) C 2- C 7 62. BD*( 1) C 7- H 13 0.93 1.32 0.044 + 29. BD ( 1) C 2- C 7 84. RY ( 1) C 3 0.70 2.08 0.048 + 29. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.48 1.77 0.037 + 29. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.43 2.25 0.039 + 29. BD ( 1) C 2- C 7 97. RY ( 2) C 6 1.07 2.00 0.058 + 30. BD ( 1) C 3- C 4 48. BD*( 1)Br 1- C 2 1.71 0.89 0.049 + 30. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 1.18 1.35 0.050 + 30. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 0.82 1.30 0.041 + 30. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.20 1.38 0.051 + 30. BD ( 1) C 3- C 4 56. BD*( 1) C 4- H 12 0.76 1.30 0.040 + 30. BD ( 1) C 3- C 4 58. BD*( 1) C 5- C 10 1.66 1.26 0.058 + 30. BD ( 1) C 3- C 4 80. RY ( 1) C 2 0.88 1.80 0.050 + 30. BD ( 1) C 3- C 4 81. RY ( 2) C 2 0.45 2.06 0.039 + 30. BD ( 1) C 3- C 4 92. RY ( 1) C 5 0.34 2.18 0.034 + 30. BD ( 1) C 3- C 4 93. RY ( 2) C 5 1.08 2.12 0.060 + 31. BD ( 2) C 3- C 4 49. BD*( 2)Br 1- C 2 32.31 0.27 0.118 + 31. BD ( 2) C 3- C 4 69. 3Cn( 1)C5-C9-C10 22.43 0.28 0.101 + 31. BD ( 2) C 3- C 4 70. 3C*( 1)C5-C9-C10 1.56 0.46 0.034 + 31. BD ( 2) C 3- C 4 82. RY ( 3) C 2 0.42 1.27 0.029 + 31. BD ( 2) C 3- C 4 95. RY ( 4) C 5 0.26 1.31 0.023 + 32. BD ( 1) C 3- H 11 48. BD*( 1)Br 1- C 2 0.48 0.75 0.024 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.44 1.21 0.029 + 32. BD ( 1) C 3- H 11 51. BD*( 1) C 2- C 7 1.47 1.21 0.053 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 3- C 4 0.56 1.24 0.033 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 1.36 1.25 0.052 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 0.77 1.93 0.049 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 0.70 1.98 0.047 + 33. BD ( 1) C 4- C 5 52. BD*( 1) C 3- C 4 1.07 1.38 0.049 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 0.70 1.32 0.038 + 33. BD ( 1) C 4- C 5 56. BD*( 1) C 4- H 12 0.82 1.31 0.042 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 5- C 6 1.79 1.35 0.062 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 10 1.60 1.27 0.057 + 33. BD ( 1) C 4- C 5 61. BD*( 1) C 6- C 8 0.64 1.21 0.035 + 33. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.30 2.07 0.032 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.15 1.75 0.057 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.54 2.24 0.044 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.46 1.99 0.038 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 0.74 2.01 0.049 + 34. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 1.46 1.22 0.053 + 34. BD ( 1) C 4- H 12 52. BD*( 1) C 3- C 4 0.51 1.24 0.032 + 34. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 0.49 1.25 0.031 + 34. BD ( 1) C 4- H 12 57. BD*( 1) C 5- C 6 1.65 1.21 0.056 + 34. BD ( 1) C 4- H 12 84. RY ( 1) C 3 0.70 1.92 0.046 + 34. BD ( 1) C 4- H 12 92. RY ( 1) C 5 0.31 2.05 0.032 + 34. BD ( 1) C 4- H 12 93. RY ( 2) C 5 0.61 1.98 0.044 + 35. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 1.78 1.37 0.062 + 35. BD ( 1) C 5- C 6 56. BD*( 1) C 4- H 12 0.92 1.29 0.044 + 35. BD ( 1) C 5- C 6 58. BD*( 1) C 5- C 10 0.99 1.25 0.044 + 35. BD ( 1) C 5- C 6 59. BD*( 1) C 6- C 7 1.72 1.38 0.062 + 35. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 8 0.79 1.19 0.039 + 35. BD ( 1) C 5- C 6 62. BD*( 1) C 7- H 13 0.96 1.29 0.044 + 35. BD ( 1) C 5- C 6 63. BD*( 1) C 8- C 9 0.47 1.17 0.030 + 35. BD ( 1) C 5- C 6 68. BD*( 1) C 10- H 17 0.81 1.30 0.041 + 35. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.49 2.10 0.041 + 35. BD ( 1) C 5- C 6 89. RY ( 2) C 4 0.76 1.69 0.045 + 35. BD ( 1) C 5- C 6 101. RY ( 2) C 7 1.22 1.74 0.058 + 35. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.35 1.67 0.030 + 35. BD ( 1) C 5- C 6 112. RY ( 1) C 10 0.65 1.99 0.045 + 36. BD ( 1) C 5- C 10 52. BD*( 1) C 3- C 4 0.57 1.33 0.035 + 36. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 1.55 1.34 0.058 + 36. BD ( 1) C 5- C 10 57. BD*( 1) C 5- C 6 0.95 1.30 0.044 + 36. BD ( 1) C 5- C 10 59. BD*( 1) C 6- C 7 1.21 1.35 0.051 + 36. BD ( 1) C 5- C 10 61. BD*( 1) C 6- C 8 0.39 1.16 0.027 + 36. BD ( 1) C 5- C 10 63. BD*( 1) C 8- C 9 0.54 1.14 0.031 + 36. BD ( 1) C 5- C 10 66. BD*( 1) C 9- C 10 0.72 1.40 0.040 + 36. BD ( 1) C 5- C 10 67. BD*( 1) C 9- H 16 1.45 1.27 0.054 + 36. BD ( 1) C 5- C 10 68. BD*( 1) C 10- H 17 0.43 1.27 0.029 + 36. BD ( 1) C 5- C 10 88. RY ( 1) C 4 1.05 2.07 0.059 + 36. BD ( 1) C 5- C 10 96. RY ( 1) C 6 0.75 2.19 0.051 + 36. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.42 2.01 0.037 + 36. BD ( 1) C 5- C 10 109. RY ( 2) C 9 0.59 1.60 0.039 + 37. BD ( 1) C 6- C 7 48. BD*( 1)Br 1- C 2 1.60 0.90 0.048 + 37. BD ( 1) C 6- C 7 51. BD*( 1) C 2- C 7 1.34 1.36 0.054 + 37. BD ( 1) C 6- C 7 57. BD*( 1) C 5- C 6 1.74 1.35 0.061 + 37. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 10 0.57 1.27 0.034 + 37. BD ( 1) C 6- C 7 61. BD*( 1) C 6- C 8 1.38 1.21 0.051 + 37. BD ( 1) C 6- C 7 62. BD*( 1) C 7- H 13 1.05 1.31 0.047 + 37. BD ( 1) C 6- C 7 80. RY ( 1) C 2 0.98 1.81 0.053 + 37. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.42 2.07 0.037 + 37. BD ( 1) C 6- C 7 92. RY ( 1) C 5 0.89 2.19 0.056 + 37. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.48 1.70 0.036 + 38. BD ( 2) C 6- C 7 49. BD*( 2)Br 1- C 2 35.47 0.27 0.125 + 38. BD ( 2) C 6- C 7 64. BD*( 1) C 8- H 14 0.81 0.88 0.034 + 38. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 15 0.81 0.88 0.034 + 38. BD ( 2) C 6- C 7 69. 3Cn( 1)C5-C9-C10 17.65 0.29 0.090 + 38. BD ( 2) C 6- C 7 70. 3C*( 1)C5-C9-C10 0.83 0.47 0.025 + 38. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.44 1.27 0.030 + 38. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.27 1.31 0.024 + 39. BD ( 1) C 6- C 8 51. BD*( 1) C 2- C 7 0.75 1.28 0.039 + 39. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 1.35 1.31 0.053 + 39. BD ( 1) C 6- C 8 57. BD*( 1) C 5- C 6 0.80 1.27 0.040 + 39. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 10 0.46 1.19 0.030 + 39. BD ( 1) C 6- C 8 59. BD*( 1) C 6- C 7 1.45 1.32 0.055 + 39. BD ( 1) C 6- C 8 63. BD*( 1) C 8- C 9 0.30 1.11 0.023 + 39. BD ( 1) C 6- C 8 64. BD*( 1) C 8- H 14 0.40 1.18 0.028 + 39. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 15 0.40 1.18 0.028 + 39. BD ( 1) C 6- C 8 66. BD*( 1) C 9- C 10 0.29 1.36 0.025 + 39. BD ( 1) C 6- C 8 67. BD*( 1) C 9- H 16 0.93 1.24 0.043 + 39. BD ( 1) C 6- C 8 93. RY ( 2) C 5 0.59 2.05 0.044 + 39. BD ( 1) C 6- C 8 100. RY ( 1) C 7 0.97 1.95 0.055 + 40. BD ( 1) C 7- H 13 48. BD*( 1)Br 1- C 2 0.44 0.76 0.023 + 40. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 1.35 1.22 0.051 + 40. BD ( 1) C 7- H 13 51. BD*( 1) C 2- C 7 0.47 1.22 0.030 + 40. BD ( 1) C 7- H 13 57. BD*( 1) C 5- C 6 1.60 1.21 0.056 + 40. BD ( 1) C 7- H 13 59. BD*( 1) C 6- C 7 0.72 1.26 0.038 + 40. BD ( 1) C 7- H 13 61. BD*( 1) C 6- C 8 0.28 1.07 0.022 + 40. BD ( 1) C 7- H 13 81. RY ( 2) C 2 0.82 1.93 0.050 + 40. BD ( 1) C 7- H 13 96. RY ( 1) C 6 0.95 2.09 0.056 + 41. BD ( 1) C 8- C 9 57. BD*( 1) C 5- C 6 0.41 1.27 0.029 + 41. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 10 0.77 1.18 0.038 + 41. BD ( 1) C 8- C 9 59. BD*( 1) C 6- C 7 1.50 1.32 0.056 + 41. BD ( 1) C 8- C 9 61. BD*( 1) C 6- C 8 0.31 1.12 0.024 + 41. BD ( 1) C 8- C 9 64. BD*( 1) C 8- H 14 0.35 1.18 0.026 + 41. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 15 0.35 1.18 0.026 + 41. BD ( 1) C 8- C 9 66. BD*( 1) C 9- C 10 0.48 1.36 0.032 + 41. BD ( 1) C 8- C 9 68. BD*( 1) C 10- H 17 1.96 1.23 0.062 + 41. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.32 1.90 0.031 + 41. BD ( 1) C 8- C 9 113. RY ( 2) C 10 0.94 1.68 0.050 + 42. BD ( 1) C 8- H 14 57. BD*( 1) C 5- C 6 0.30 1.19 0.024 + 42. BD ( 1) C 8- H 14 60. BD*( 2) C 6- C 7 2.36 0.65 0.049 + 42. BD ( 1) C 8- H 14 61. BD*( 1) C 6- C 8 0.26 1.04 0.021 + 42. BD ( 1) C 8- H 14 69. 3Cn( 1)C5-C9-C10 2.08 0.52 0.041 + 42. BD ( 1) C 8- H 14 70. 3C*( 1)C5-C9-C10 2.09 0.70 0.048 + 42. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.34 1.55 0.029 + 42. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.33 1.48 0.028 + 43. BD ( 1) C 8- H 15 57. BD*( 1) C 5- C 6 0.30 1.19 0.024 + 43. BD ( 1) C 8- H 15 60. BD*( 2) C 6- C 7 2.36 0.65 0.049 + 43. BD ( 1) C 8- H 15 61. BD*( 1) C 6- C 8 0.26 1.04 0.021 + 43. BD ( 1) C 8- H 15 69. 3Cn( 1)C5-C9-C10 2.08 0.52 0.041 + 43. BD ( 1) C 8- H 15 70. 3C*( 1)C5-C9-C10 2.09 0.70 0.048 + 43. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.34 1.55 0.029 + 43. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.33 1.48 0.028 + 44. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 1.22 1.41 0.052 + 44. BD ( 1) C 9- C 10 58. BD*( 1) C 5- C 10 0.75 1.29 0.039 + 44. BD ( 1) C 9- C 10 61. BD*( 1) C 6- C 8 0.36 1.23 0.026 + 44. BD ( 1) C 9- C 10 63. BD*( 1) C 8- C 9 0.43 1.21 0.029 + 44. BD ( 1) C 9- C 10 67. BD*( 1) C 9- H 16 0.82 1.34 0.042 + 44. BD ( 1) C 9- C 10 68. BD*( 1) C 10- H 17 1.09 1.34 0.048 + 44. BD ( 1) C 9- C 10 92. RY ( 1) C 5 0.72 2.21 0.050 + 44. BD ( 1) C 9- C 10 93. RY ( 2) C 5 0.40 2.15 0.037 + 44. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.53 1.71 0.038 + 45. BD ( 1) C 9- H 16 58. BD*( 1) C 5- C 10 1.33 1.14 0.049 + 45. BD ( 1) C 9- H 16 61. BD*( 1) C 6- C 8 0.56 1.08 0.031 + 45. BD ( 1) C 9- H 16 66. BD*( 1) C 9- C 10 0.52 1.32 0.033 + 45. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.28 1.58 0.027 + 45. BD ( 1) C 9- H 16 112. RY ( 1) C 10 0.69 1.88 0.045 + 46. BD ( 1) C 10- H 17 57. BD*( 1) C 5- C 6 0.64 1.22 0.035 + 46. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 10 0.25 1.14 0.021 + 46. BD ( 1) C 10- H 17 63. BD*( 1) C 8- C 9 1.21 1.06 0.045 + 46. BD ( 1) C 10- H 17 66. BD*( 1) C 9- C 10 0.72 1.31 0.039 + 46. BD ( 1) C 10- H 17 92. RY ( 1) C 5 0.56 2.06 0.043 + 46. BD ( 1) C 10- H 17 108. RY ( 1) C 9 0.73 1.93 0.047 + 47. 3C ( 1)C5-C9-C10 53. BD*( 2) C 3- C 4 6.68 0.47 0.071 + 47. 3C ( 1)C5-C9-C10 60. BD*( 2) C 6- C 7 9.27 0.47 0.083 + 47. 3C ( 1)C5-C9-C10 64. BD*( 1) C 8- H 14 0.72 0.92 0.033 + 47. 3C ( 1)C5-C9-C10 65. BD*( 1) C 8- H 15 0.72 0.92 0.033 + 47. 3C ( 1)C5-C9-C10 69. 3Cn( 1)C5-C9-C10 0.84 0.34 0.021 + 47. 3C ( 1)C5-C9-C10 91. RY ( 4) C 4 0.32 1.31 0.026 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 1.00000 -20.68496 + 2. CR ( 2)Br 1 1.00000 -451.57004 + 3. CR ( 3)Br 1 1.00000 -79.90758 + 4. CR ( 4)Br 1 1.00000 -7.39911 + 5. CR ( 5)Br 1 0.99999 -55.80726 + 6. CR ( 6)Br 1 1.00000 -7.38404 + 7. CR ( 7)Br 1 1.00000 -55.80347 + 8. CR ( 8)Br 1 1.00000 -7.38618 + 9. CR ( 9)Br 1 1.00000 -55.80364 + 10. CR (10)Br 1 0.99983 -2.95206 + 11. CR (11)Br 1 0.99993 -2.95401 + 12. CR (12)Br 1 1.00000 -2.94222 + 13. CR (13)Br 1 0.99973 -2.95222 73(g) + 14. CR (14)Br 1 0.99990 -2.94687 + 15. CR ( 1) C 2 0.99995 -10.49588 + 16. CR ( 1) C 3 0.99993 -10.43256 + 17. CR ( 1) C 4 0.99992 -10.43498 + 18. CR ( 1) C 5 0.99995 -10.45641 + 19. CR ( 1) C 6 0.99995 -10.44729 + 20. CR ( 1) C 7 0.99992 -10.43398 + 21. CR ( 1) C 8 0.99988 -10.42148 106(g) + 22. CR ( 1) C 9 0.99994 -10.44737 + 23. CR ( 1) C 10 0.99992 -10.43677 + 24. LP ( 1)Br 1 0.99861 -0.92852 81(v) + 25. LP ( 2)Br 1 0.98988 -0.52674 50(v),51(v),80(v) + 26. BD ( 1)Br 1- C 2 0.99335 -0.80597 84(v),100(v),52(v),59(v) + 27. BD ( 2)Br 1- C 2 0.95934 -0.54554 53(v),60(v) + 28. BD ( 1) C 2- C 3 0.99137 -0.91201 51(g),52(g),54(g),89(v) + 62(v),100(v),56(v),88(v) + 101(v) + 29. BD ( 1) C 2- C 7 0.99049 -0.90930 61(v),50(g),59(g),97(v) + 62(g),54(v),84(v),85(v) + 96(v) + 30. BD ( 1) C 3- C 4 0.98760 -0.88090 48(v),58(v),55(g),50(g) + 93(v),80(v),54(g),56(g) + 81(v),92(v) + 31. BD ( 2) C 3- C 4 0.85988 -0.49858 49(v),69(v),70(v),82(v) + 95(v) + 32. BD ( 1) C 3- H 11 0.99040 -0.74802 51(v),55(v),81(v),88(v) + 52(g),48(v),50(g) + 33. BD ( 1) C 4- C 5 0.98911 -0.89441 57(g),58(g),85(v),52(g) + 56(g),112(v),54(v),61(v) + 96(v),97(v),84(v) + 34. BD ( 1) C 4- H 12 0.99080 -0.74885 57(v),50(v),84(v),93(v) + 52(g),55(g),92(v) + 35. BD ( 1) C 5- C 6 0.98485 -0.87565 55(g),59(g),101(v),58(g) + 62(v),56(v),68(v),61(g) + 89(v),112(v),88(v),63(v) + 105(v) + 36. BD ( 1) C 5- C 10 0.98791 -0.84478 55(g),67(v),59(v),88(v) + 57(g),96(v),66(g),109(v) + 52(v),63(v),68(g),108(v) + 61(v) + 37. BD ( 1) C 6- C 7 0.98633 -0.89260 57(g),48(v),61(g),51(g) + 62(g),80(v),92(v),58(v) + 104(v),81(v) + 38. BD ( 2) C 6- C 7 0.85712 -0.50450 49(v),69(v),70(v),64(v) + 65(v),82(v),95(v) + 39. BD ( 1) C 6- C 8 0.98883 -0.81383 59(g),55(v),100(v),67(v) + 57(g),51(v),93(v),58(v) + 64(g),65(g),63(g),66(v) + 40. BD ( 1) C 7- H 13 0.99006 -0.75126 57(v),50(v),96(v),81(v) + 59(g),51(g),48(v),61(v) + 41. BD ( 1) C 8- C 9 0.99134 -0.81013 68(v),59(v),113(v),58(v) + 66(g),57(v),64(g),65(g) + 97(v),61(g) + 42. BD ( 1) C 8- H 14 0.97772 -0.72990 60(v),70(v),69(v),98(v) + 110(v),57(v),61(g) + 43. BD ( 1) C 8- H 15 0.97772 -0.72990 60(v),70(v),69(v),98(v) + 110(v),57(v),61(g) + 44. BD ( 1) C 9- C 10 0.99334 -0.91456 55(v),68(g),67(g),58(g) + 92(v),105(v),63(g),93(v) + 61(v) + 45. BD ( 1) C 9- H 16 0.99347 -0.76582 58(v),112(v),61(v),66(g) + 104(v) + 46. BD ( 1) C 10- H 17 0.99312 -0.76188 63(v),108(v),66(g),57(v) + 92(v),58(g) + 47. 3C ( 1) C 5- C 9- C 10 0.91726 -0.55056 60(v),53(v),69(g),64(v) + 65(v),91(v) + ------ non-Lewis ---------------------------------- + 48. BD*( 1)Br 1- C 2 0.01158 0.00495 + 49. BD*( 2)Br 1- C 2 0.20333 -0.22954 + 50. BD*( 1) C 2- C 3 0.01063 0.46654 + 51. BD*( 1) C 2- C 7 0.01062 0.46394 + 52. BD*( 1) C 3- C 4 0.00716 0.48804 + 53. BD*( 2) C 3- C 4 0.03934 -0.08092 + 54. BD*( 1) C 3- H 11 0.00514 0.42299 + 55. BD*( 1) C 4- C 5 0.01022 0.49833 + 56. BD*( 1) C 4- H 12 0.00523 0.41768 + 57. BD*( 1) C 5- C 6 0.01267 0.45643 + 58. BD*( 1) C 5- C 10 0.01159 0.37471 + 59. BD*( 1) C 6- C 7 0.01087 0.50835 + 60. BD*( 2) C 6- C 7 0.05326 -0.08073 + 61. BD*( 1) C 6- C 8 0.00930 0.31435 + 62. BD*( 1) C 7- H 13 0.00596 0.41279 + 63. BD*( 1) C 8- C 9 0.00532 0.29901 + 64. BD*( 1) C 8- H 14 0.00479 0.37051 + 65. BD*( 1) C 8- H 15 0.00479 0.37051 + 66. BD*( 1) C 9- C 10 0.00412 0.55043 + 67. BD*( 1) C 9- H 16 0.00451 0.42387 + 68. BD*( 1) C 10- H 17 0.00575 0.42092 + 69. 3Cn( 1) C 5- C 9- C 10 0.12531 -0.21478 + 70. 3C*( 1) C 5- C 9- C 10 0.01571 -0.03463 + 71. RY ( 1)Br 1 0.00048 0.58649 + 72. RY ( 2)Br 1 0.00035 0.51045 + 73. RY ( 3)Br 1 0.00031 0.97141 + 74. RY ( 4)Br 1 0.00010 0.63841 + 75. RY ( 5)Br 1 0.00005 0.77034 + 76. RY ( 6)Br 1 0.00002 0.48316 + 77. RY ( 7)Br 1 0.00001 0.50995 + 78. RY ( 8)Br 1 0.00001 0.61322 + 79. RY ( 9)Br 1 0.00001 0.56140 + 80. RY ( 1) C 2 0.00362 0.91789 + 81. RY ( 2) C 2 0.00254 1.18214 + 82. RY ( 3) C 2 0.00107 0.76995 + 83. RY ( 4) C 2 0.00016 0.54220 + 84. RY ( 1) C 3 0.00287 1.17570 + 85. RY ( 2) C 3 0.00169 0.85870 + 86. RY ( 3) C 3 0.00024 0.56489 + 87. RY ( 4) C 3 0.00017 0.75968 + 88. RY ( 1) C 4 0.00243 1.22866 + 89. RY ( 2) C 4 0.00180 0.81788 + 90. RY ( 3) C 4 0.00018 0.57312 + 91. RY ( 4) C 4 0.00015 0.76053 + 92. RY ( 1) C 5 0.00227 1.29841 + 93. RY ( 2) C 5 0.00204 1.23519 + 94. RY ( 3) C 5 0.00040 0.57701 + 95. RY ( 4) C 5 0.00007 0.81041 + 96. RY ( 1) C 6 0.00214 1.34120 + 97. RY ( 2) C 6 0.00163 1.09364 + 98. RY ( 3) C 6 0.00048 0.81874 + 99. RY ( 4) C 6 0.00038 0.59720 + 100. RY ( 1) C 7 0.00304 1.13699 + 101. RY ( 2) C 7 0.00189 0.86279 + 102. RY ( 3) C 7 0.00032 0.56062 + 103. RY ( 4) C 7 0.00017 0.76001 + 104. RY ( 1) C 8 0.00103 0.81037 + 105. RY ( 2) C 8 0.00087 0.79075 + 106. RY ( 3) C 8 0.00017 0.99855 + 107. RY ( 4) C 8 0.00008 0.90471 + 108. RY ( 1) C 9 0.00139 1.16527 + 109. RY ( 2) C 9 0.00085 0.75665 + 110. RY ( 3) C 9 0.00035 0.74942 + 111. RY ( 4) C 9 0.00014 0.59413 + 112. RY ( 1) C 10 0.00203 1.11340 + 113. RY ( 2) C 10 0.00121 0.87220 + 114. RY ( 3) C 10 0.00015 0.55041 + 115. RY ( 4) C 10 0.00007 0.74739 + 116. RY ( 1) H 11 0.00054 0.46173 + 117. RY ( 1) H 12 0.00037 0.46125 + 118. RY ( 1) H 13 0.00054 0.46279 + 119. RY ( 1) H 14 0.00034 0.46116 + 120. RY ( 1) H 15 0.00034 0.46116 + 121. RY ( 1) H 16 0.00030 0.43670 + 122. RY ( 1) H 17 0.00031 0.44601 + ------------------------------- + Total Lewis 46.37865 ( 98.6780%) + Valence non-Lewis 0.57719 ( 1.2281%) + Rydberg non-Lewis 0.04416 ( 0.0940%) + ------------------------------- + Total unit 1 47.00000 (100.0000%) + Charge unit 1 1.00000 + + $CHOOSE + ALPHA + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + END + BETA + LONE 1 2 END + BOND D 1 2 S 2 3 S 2 7 D 3 4 S 3 11 S 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 S 9 10 S 9 16 S 10 17 END + 3C S 5 9 10 END + END + $END + + NBO analysis completed in 0.37 CPU seconds (0 wall seconds) + Maximum scratch memory used by NBO was 577641 words (4.41 MB) + Maximum scratch memory used by G16NBO was 38735 words (0.30 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/fukui/Gau-1689520.EUF" + Read unf file /home/rpaton/opt/midi/fukui/Gau-1689520.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 122 NBsUse= 122 ICharg= 1 Multip= 2 NE= 95 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2906.75329832 dipole= -2.461101144340 0.039490124045 0.000002247966 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\UwB97XD\MIDIx\C9H7Br1(1+,2)\RPATON\27-Sep-2024\0\\# + pop=(nbo6,hirshfeld) wb97xd/midix\\arbr37_wb97xd_popncreated by Gauss + ianPrep\\1,2\Br,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446,0.0000 + 01\C,0,-0.37101,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.904989,0.73 + 4077,0.000001\C,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.896102,0 + .000001\C,0,2.660896,-1.518646,-0.000002\C,0,3.820709,-0.536453,0.0000 + 03\C,0,3.374014,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.000001\H, + 0,1.323319,2.813565,-0.000001\H,0,-0.243878,-1.923353,0.000001\H,0,2.6 + 78712,-2.170892,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4.858615 + ,-0.849924,0.000004\H,0,3.984697,1.625871,-0.000003\\Version=ES64L-G16 + RevC.01\State=2-A\HF=-2906.7532983\S2=0.773221\S2-1=0.\S2A=0.750186\RM + SD=3.735e-09\Dipole=2.4611011,0.03949,-0.0000022\Quadrupole=17.588216, + -2.1940891,-15.3941269,-1.636987,-0.0000045,0.0000012\PG=C01 [X(C9H7Br + 1)]\\@ + The archive entry for this job was punched. + + + Democracy is the recurrent suspicion that more than half of the people + are right more than half of the time. + -- E. B. White + Job cpu time: 0 days 0 hours 5 minutes 50.2 seconds. + Elapsed time: 0 days 0 hours 0 minutes 14.8 seconds. + File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Fri Sep 27 17:41:39 2024. diff --git a/tests/arbr12/testing/fukui/arbr37_wb97xd_popn.log b/tests/arbr12/testing/fukui/arbr37_wb97xd_popn.log new file mode 100644 index 0000000..782519c --- /dev/null +++ b/tests/arbr12/testing/fukui/arbr37_wb97xd_popn.log @@ -0,0 +1,2059 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr37_wb97xd_popn.com + Output=popn/arbr37_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-800705.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 800706. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr37_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254101165 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.05024433 A.U. after 14 cycles + NFock= 14 Conv=0.97D-08 -V/T= 2.0018 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14270 -62.57661 -56.16557 -56.16134 -56.16120 + Alpha occ. eigenvalues -- -10.29068 -10.25200 -10.25127 -10.24897 -10.24876 + Alpha occ. eigenvalues -- -10.24623 -10.24575 -10.24359 -10.24209 -8.88505 + Alpha occ. eigenvalues -- -6.66983 -6.65561 -6.65549 -2.77292 -2.76797 + Alpha occ. eigenvalues -- -2.76778 -2.75609 -2.75604 -1.00586 -0.95333 + Alpha occ. eigenvalues -- -0.89158 -0.86719 -0.81610 -0.79819 -0.71739 + Alpha occ. eigenvalues -- -0.67383 -0.65978 -0.61132 -0.56718 -0.54193 + Alpha occ. eigenvalues -- -0.54130 -0.52469 -0.51168 -0.47866 -0.47131 + Alpha occ. eigenvalues -- -0.45368 -0.43735 -0.42411 -0.40686 -0.35903 + Alpha occ. eigenvalues -- -0.35766 -0.33347 -0.29096 + Alpha virt. eigenvalues -- 0.03905 0.06446 0.09377 0.12458 0.19485 + Alpha virt. eigenvalues -- 0.20342 0.21590 0.23723 0.23788 0.24621 + Alpha virt. eigenvalues -- 0.26609 0.27767 0.30101 0.32169 0.37318 + Alpha virt. eigenvalues -- 0.39195 0.42165 0.43670 0.47739 0.52942 + Alpha virt. eigenvalues -- 0.54797 0.56889 0.57354 0.60270 0.62264 + Alpha virt. eigenvalues -- 0.62647 0.64705 0.64884 0.65472 0.67049 + Alpha virt. eigenvalues -- 0.68333 0.70119 0.72308 0.74783 0.75565 + Alpha virt. eigenvalues -- 0.78041 0.79551 0.83042 0.85802 0.88190 + Alpha virt. eigenvalues -- 0.90240 0.92243 0.93969 0.93973 0.95545 + Alpha virt. eigenvalues -- 0.96897 0.98080 0.98310 0.99144 0.99728 + Alpha virt. eigenvalues -- 1.01390 1.01563 1.03330 1.04638 1.06161 + Alpha virt. eigenvalues -- 1.06525 1.08664 1.10761 1.11263 1.14377 + Alpha virt. eigenvalues -- 1.14871 1.18992 1.19647 1.23457 1.29845 + Alpha virt. eigenvalues -- 1.37761 1.42429 1.52835 1.58156 1.62123 + Alpha virt. eigenvalues -- 1.68043 1.71571 1.82466 1.97653 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.938389 0.212249 -0.039049 0.001777 0.000390 0.002300 + 2 C 0.212249 5.049122 0.474331 -0.030013 -0.048551 -0.020110 + 3 C -0.039049 0.474331 4.957493 0.502213 -0.032746 -0.038582 + 4 C 0.001777 -0.030013 0.502213 4.877855 0.457757 -0.019793 + 5 C 0.000390 -0.048551 -0.032746 0.457757 5.068849 0.469621 + 6 C 0.002300 -0.020110 -0.038582 -0.019793 0.469621 5.104407 + 7 C -0.040788 0.481728 -0.039083 -0.023970 -0.020196 0.465951 + 8 C -0.000022 0.000016 0.000785 0.001084 -0.062202 0.311866 + 9 C 0.000000 -0.000117 -0.000089 0.000949 -0.078153 -0.101567 + 10 C 0.000001 0.000900 -0.000154 0.009515 0.372531 -0.047222 + 11 H 0.000672 -0.022225 0.394264 -0.018114 0.002954 0.000104 + 12 H -0.000054 0.002774 -0.020600 0.396578 -0.021445 0.002732 + 13 H 0.000722 -0.018890 0.002313 0.000010 0.002432 -0.015509 + 14 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 15 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 16 H -0.000000 0.000002 0.000001 -0.000026 0.003536 0.002927 + 17 H -0.000000 -0.000009 0.000037 -0.001942 -0.020124 0.002183 + 7 8 9 10 11 12 + 1 Br -0.040788 -0.000022 0.000000 0.000001 0.000672 -0.000054 + 2 C 0.481728 0.000016 -0.000117 0.000900 -0.022225 0.002774 + 3 C -0.039083 0.000785 -0.000089 -0.000154 0.394264 -0.020600 + 4 C -0.023970 0.001084 0.000949 0.009515 -0.018114 0.396578 + 5 C -0.020196 -0.062202 -0.078153 0.372531 0.002954 -0.021445 + 6 C 0.465951 0.311866 -0.101567 -0.047222 0.000104 0.002732 + 7 C 4.893052 0.009066 0.002175 0.000998 0.002539 -0.000062 + 8 C 0.009066 5.126913 0.376299 -0.093282 0.000004 -0.000073 + 9 C 0.002175 0.376299 5.030257 0.629638 0.000000 0.000087 + 10 C 0.000998 -0.093282 0.629638 4.886318 -0.000017 -0.003870 + 11 H 0.002539 0.000004 0.000000 -0.000017 0.435399 -0.003971 + 12 H -0.000062 -0.000073 0.000087 -0.003870 -0.003971 0.448446 + 13 H 0.388497 -0.004384 0.000065 -0.000095 -0.000059 0.000006 + 14 H -0.003815 0.377500 -0.027814 0.000961 -0.000000 0.000002 + 15 H -0.003815 0.377500 -0.027815 0.000961 -0.000000 0.000002 + 16 H -0.000023 -0.021889 0.395769 -0.017784 -0.000000 -0.000001 + 17 H -0.000023 0.003716 -0.015917 0.392766 -0.000000 0.001398 + 13 14 15 16 17 + 1 Br 0.000722 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.018890 0.000043 0.000043 0.000002 -0.000009 + 3 C 0.002313 -0.000006 -0.000006 0.000001 0.000037 + 4 C 0.000010 -0.000022 -0.000022 -0.000026 -0.001942 + 5 C 0.002432 0.001426 0.001426 0.003536 -0.020124 + 6 C -0.015509 -0.022366 -0.022366 0.002927 0.002183 + 7 C 0.388497 -0.003815 -0.003815 -0.000023 -0.000023 + 8 C -0.004384 0.377500 0.377500 -0.021889 0.003716 + 9 C 0.000065 -0.027814 -0.027815 0.395769 -0.015917 + 10 C -0.000095 0.000961 0.000961 -0.017784 0.392766 + 11 H -0.000059 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000001 0.001398 + 13 H 0.437486 0.000692 0.000692 -0.000001 0.000001 + 14 H 0.000692 0.467325 -0.022752 -0.000559 -0.000098 + 15 H 0.000692 -0.022752 0.467325 -0.000559 -0.000098 + 16 H -0.000001 -0.000559 -0.000559 0.437364 -0.002813 + 17 H 0.000001 -0.000098 -0.000098 -0.002813 0.440481 + Mulliken charges: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C -0.161125 + 4 C -0.153835 + 5 C -0.097505 + 6 C -0.074577 + 7 C -0.112230 + 8 C -0.402900 + 9 C -0.183768 + 10 C -0.132164 + 11 H 0.208449 + 12 H 0.198050 + 13 H 0.206022 + 14 H 0.229483 + 15 H 0.229483 + 16 H 0.204058 + 17 H 0.200441 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C 0.047325 + 4 C 0.044215 + 5 C -0.097505 + 6 C -0.074577 + 7 C 0.093792 + 8 C 0.056067 + 9 C 0.020290 + 10 C 0.068277 + Electronic spatial extent (au): = 2442.8595 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0995 Y= -0.2836 Z= 0.0000 Tot= 2.1185 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.6677 YY= -62.3356 ZZ= -74.1874 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.3959 YY= 4.7279 ZZ= -7.1238 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 65.2891 YYY= -2.4427 ZZZ= 0.0000 XYY= 19.1763 + XXY= -6.9467 XXZ= 0.0000 XZZ= 34.4149 YZZ= -6.4076 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2121.9393 YYYY= -461.4436 ZZZZ= -83.5764 XXXY= -12.9878 + XXXZ= 0.0001 YYYX= -20.3529 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -431.8102 XXZZ= -426.2131 YYZZ= -101.7716 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.4886 + N-N= 6.810254101165D+02 E-N=-8.285605718052D+03 KE= 2.901855662613D+03 + There are a total of 386936 grid points. + ElSum from density= 95.9999899158 + ElSum from atomic densities= 96.0000595849 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.527211 17.527211 0.026442 -0.003361 0.000000 + 2 C 2.997666 2.997666 0.049520 -0.011409 -0.000000 + 3 C 3.023807 3.023807 0.007555 0.037192 0.000000 + 4 C 3.019650 3.019650 -0.012747 0.045905 0.000000 + 5 C 3.007326 3.007326 -0.033302 0.025293 -0.000000 + 6 C 3.001742 3.001742 -0.032598 -0.050078 0.000000 + 7 C 3.024010 3.024010 -0.000704 -0.041525 0.000000 + 8 C 3.019447 3.019447 -0.002777 -0.003678 0.000000 + 9 C 3.019059 3.019059 -0.022536 -0.092163 -0.000000 + 10 C 3.024145 3.024145 0.016242 0.088100 0.000000 + 11 H 0.477175 0.477175 0.095713 0.132909 0.000000 + 12 H 0.476762 0.476762 -0.046648 0.155427 0.000000 + 13 H 0.476783 0.476783 0.037923 -0.157551 -0.000000 + 14 H 0.476644 0.476644 -0.004189 -0.098589 0.120560 + 15 H 0.476644 0.476644 -0.004189 -0.098589 -0.120559 + 16 H 0.476423 0.476423 -0.157788 -0.050193 -0.000000 + 17 H 0.475502 0.475502 -0.092370 0.136921 0.000000 + Tot 47.999995 47.999995 -0.176452 0.014612 0.000001 + + Dip from Atomic Chgs -0.649574 -0.126161 0.000002 + Total Dipole -0.826026 -0.111549 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.054421 0.000000 0.026442 -0.003361 0.000000 -0.039663 + 2 C 0.004668 0.000000 0.049520 -0.011409 -0.000000 -0.016420 + 3 C -0.047613 0.000000 0.007555 0.037192 0.000000 -0.100859 + 4 C -0.039300 0.000000 -0.012747 0.045905 0.000000 -0.091365 + 5 C -0.014651 0.000000 -0.033302 0.025293 -0.000000 -0.021781 + 6 C -0.003484 0.000000 -0.032598 -0.050078 0.000000 -0.013921 + 7 C -0.048021 0.000000 -0.000704 -0.041525 0.000000 -0.098580 + 8 C -0.038893 0.000000 -0.002777 -0.003678 0.000000 -0.135109 + 9 C -0.038118 0.000000 -0.022536 -0.092163 -0.000000 -0.096353 + 10 C -0.048291 0.000000 0.016242 0.088100 0.000000 -0.101178 + 11 H 0.045650 0.000000 0.095713 0.132909 0.000000 0.102250 + 12 H 0.046477 0.000000 -0.046648 0.155427 0.000000 0.102304 + 13 H 0.046434 0.000000 0.037923 -0.157551 -0.000000 0.103274 + 14 H 0.046713 0.000000 -0.004189 -0.098589 0.120560 0.100805 + 15 H 0.046713 0.000000 -0.004189 -0.098589 -0.120559 0.100804 + 16 H 0.047153 0.000000 -0.157788 -0.050193 -0.000000 0.101698 + 17 H 0.048996 0.000000 -0.092370 0.136921 0.000000 0.104103 + Tot 0.000010 0.000000 -0.176452 0.014612 0.000001 0.000010 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.054421 -0.039663 + 2 C 0.004668 -0.016420 + 3 C -0.001963 0.001391 + 4 C 0.007177 0.010939 + 5 C -0.014651 -0.021781 + 6 C -0.003484 -0.013921 + 7 C -0.001586 0.004694 + 8 C 0.054532 0.066500 + 9 C 0.009035 0.005346 + 10 C 0.000705 0.002925 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.524225861519E-02 + EQQ+QD+DD= 0.524225861519E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-800706.EIn" + output file "/home/rpaton/opt/midi/Gau-800706.EOu" + message file "/home/rpaton/opt/midi/Gau-800706.EMs" + fchk file "/home/rpaton/opt/midi/Gau-800706.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-800706.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 7503 length 7503 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 7503 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 14884 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 22509 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14884 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7503 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7503 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-800706 + + Job title: arbr37_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.20939 + 2 Br 1 s Cor( 1s) 2.00000 -451.69566 + 3 Br 1 s Cor( 2s) 1.99999 -79.69856 + 4 Br 1 s Val( 4s) 1.87012 -0.76434 + 5 Br 1 s Ryd( 5s) 0.00286 0.85450 + 6 Br 1 px Cor( 3p) 2.00000 -7.16810 + 7 Br 1 px Cor( 2p) 1.99999 -55.66605 + 8 Br 1 px Val( 4p) 1.15377 -0.23255 + 9 Br 1 px Ryd( 5p) 0.00343 0.74025 + 10 Br 1 py Cor( 3p) 2.00000 -7.15460 + 11 Br 1 py Cor( 2p) 1.99999 -55.66270 + 12 Br 1 py Val( 4p) 1.94663 -0.35212 + 13 Br 1 py Ryd( 5p) 0.00140 0.76962 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15413 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66254 + 16 Br 1 pz Val( 4p) 1.94588 -0.35239 + 17 Br 1 pz Ryd( 5p) 0.00075 0.73441 + 18 Br 1 dxy Cor( 3d) 1.99965 -2.76740 + 19 Br 1 dxy Ryd( 4d) 0.00133 0.93540 + 20 Br 1 dxz Cor( 3d) 1.99988 -2.76707 + 21 Br 1 dxz Ryd( 4d) 0.00217 0.72197 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.75650 + 23 Br 1 dyz Ryd( 4d) 0.00013 0.65489 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 -2.76757 + 25 Br 1 dx2y2 Ryd( 4d) 0.00433 0.99512 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.75997 + 27 Br 1 dz2 Ryd( 4d) 0.00160 0.76797 + + 28 C 2 s Cor( 1s) 1.99989 -10.28891 + 29 C 2 s Val( 2s) 0.93439 -0.13783 + 30 C 2 s Ryd( 3s) 0.00053 0.72499 + 31 C 2 px Val( 2p) 0.99539 -0.11690 + 32 C 2 px Ryd( 3p) 0.00665 1.35456 + 33 C 2 py Val( 2p) 1.10921 -0.05858 + 34 C 2 py Ryd( 3p) 0.00754 1.11896 + 35 C 2 pz Val( 2p) 1.07817 -0.15307 + 36 C 2 pz Ryd( 3p) 0.00075 0.95286 + + 37 C 3 s Cor( 1s) 1.99986 -10.24310 + 38 C 3 s Val( 2s) 0.94595 -0.07895 + 39 C 3 s Ryd( 3s) 0.00092 0.74094 + 40 C 3 px Val( 2p) 1.14097 -0.04338 + 41 C 3 px Ryd( 3p) 0.00625 1.17542 + 42 C 3 py Val( 2p) 1.14842 -0.05594 + 43 C 3 py Ryd( 3p) 0.00514 1.21432 + 44 C 3 pz Val( 2p) 1.00818 -0.11986 + 45 C 3 pz Ryd( 3p) 0.00043 0.93645 + + 46 C 4 s Cor( 1s) 1.99984 -10.24252 + 47 C 4 s Val( 2s) 0.93682 -0.06306 + 48 C 4 s Ryd( 3s) 0.00076 0.74246 + 49 C 4 px Val( 2p) 1.07705 -0.01683 + 50 C 4 px Ryd( 3p) 0.00506 1.05615 + 51 C 4 py Val( 2p) 1.19787 -0.06038 + 52 C 4 py Ryd( 3p) 0.00544 1.35647 + 53 C 4 pz Val( 2p) 1.00329 -0.11628 + 54 C 4 pz Ryd( 3p) 0.00039 0.93803 + + 55 C 5 s Cor( 1s) 1.99990 -10.24573 + 56 C 5 s Val( 2s) 0.85329 -0.02138 + 57 C 5 s Ryd( 3s) 0.00103 0.75110 + 58 C 5 px Val( 2p) 1.09638 -0.03658 + 59 C 5 px Ryd( 3p) 0.00473 1.51411 + 60 C 5 py Val( 2p) 1.10183 -0.03012 + 61 C 5 py Ryd( 3p) 0.00543 1.41350 + 62 C 5 pz Val( 2p) 1.00463 -0.11168 + 63 C 5 pz Ryd( 3p) 0.00015 1.00150 + + 64 C 6 s Cor( 1s) 1.99991 -10.24899 + 65 C 6 s Val( 2s) 0.84735 -0.02981 + 66 C 6 s Ryd( 3s) 0.00107 0.75166 + 67 C 6 px Val( 2p) 1.09418 -0.02701 + 68 C 6 px Ryd( 3p) 0.00488 1.49434 + 69 C 6 py Val( 2p) 1.06707 -0.03392 + 70 C 6 py Ryd( 3p) 0.00416 1.33623 + 71 C 6 pz Val( 2p) 0.98825 -0.11161 + 72 C 6 pz Ryd( 3p) 0.00098 1.00393 + + 73 C 7 s Cor( 1s) 1.99984 -10.24564 + 74 C 7 s Val( 2s) 0.93383 -0.06310 + 75 C 7 s Ryd( 3s) 0.00115 0.72981 + 76 C 7 px Val( 2p) 1.08438 -0.02402 + 77 C 7 px Ryd( 3p) 0.00622 1.02474 + 78 C 7 py Val( 2p) 1.20580 -0.07574 + 79 C 7 py Ryd( 3p) 0.00573 1.34466 + 80 C 7 pz Val( 2p) 1.00625 -0.12015 + 81 C 7 pz Ryd( 3p) 0.00035 0.93831 + + 82 C 8 s Cor( 1s) 1.99976 -10.24778 + 83 C 8 s Val( 2s) 1.03984 -0.16981 + 84 C 8 s Ryd( 3s) 0.00048 1.17949 + 85 C 8 px Val( 2p) 1.04557 -0.08093 + 86 C 8 px Ryd( 3p) 0.00212 0.95906 + 87 C 8 py Val( 2p) 1.18366 -0.10402 + 88 C 8 py Ryd( 3p) 0.00204 0.96809 + 89 C 8 pz Val( 2p) 1.27029 -0.12976 + 90 C 8 pz Ryd( 3p) 0.00044 1.07571 + + 91 C 9 s Cor( 1s) 1.99989 -10.24122 + 92 C 9 s Val( 2s) 0.97209 -0.10753 + 93 C 9 s Ryd( 3s) 0.00066 0.74167 + 94 C 9 px Val( 2p) 1.16926 -0.05851 + 95 C 9 px Ryd( 3p) 0.00378 1.33337 + 96 C 9 py Val( 2p) 1.06161 -0.02974 + 97 C 9 py Ryd( 3p) 0.00414 0.97648 + 98 C 9 pz Val( 2p) 0.99319 -0.11978 + 99 C 9 pz Ryd( 3p) 0.00124 0.92732 + + 100 C 10 s Cor( 1s) 1.99985 -10.23911 + 101 C 10 s Val( 2s) 0.95992 -0.08167 + 102 C 10 s Ryd( 3s) 0.00049 0.72854 + 103 C 10 px Val( 2p) 1.07362 -0.03109 + 104 C 10 px Ryd( 3p) 0.00437 1.10691 + 105 C 10 py Val( 2p) 1.18980 -0.05720 + 106 C 10 py Ryd( 3p) 0.00512 1.24617 + 107 C 10 pz Val( 2p) 1.01298 -0.11855 + 108 C 10 pz Ryd( 3p) 0.00041 0.92935 + + 109 H 11 s Val( 1s) 0.73395 0.14704 + 110 H 11 s Ryd( 2s) 0.00117 0.62000 + + 111 H 12 s Val( 1s) 0.74361 0.13988 + 112 H 12 s Ryd( 2s) 0.00078 0.62029 + + 113 H 13 s Val( 1s) 0.73463 0.14098 + 114 H 13 s Ryd( 2s) 0.00119 0.62316 + + 115 H 14 s Val( 1s) 0.71260 0.12125 + 116 H 14 s Ryd( 2s) 0.00092 0.61307 + + 117 H 15 s Val( 1s) 0.71260 0.12125 + 118 H 15 s Ryd( 2s) 0.00092 0.61307 + + 119 H 16 s Val( 1s) 0.74829 0.14149 + 120 H 16 s Ryd( 2s) 0.00058 0.59862 + + 121 H 17 s Val( 1s) 0.74443 0.14371 + 122 H 17 s Ryd( 2s) 0.00062 0.60705 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06682 27.99876 6.91641 0.01801 34.93318 + C 2 -0.13252 1.99989 4.11716 0.01548 6.13252 + C 3 -0.25612 1.99986 4.24351 0.01274 6.25612 + C 4 -0.22651 1.99984 4.21503 0.01164 6.22651 + C 5 -0.06738 1.99990 4.05613 0.01134 6.06738 + C 6 -0.00785 1.99991 3.99685 0.01109 6.00785 + C 7 -0.24355 1.99984 4.23026 0.01346 6.24355 + C 8 -0.54421 1.99976 4.53937 0.00508 6.54421 + C 9 -0.20586 1.99989 4.19616 0.00982 6.20586 + C 10 -0.24654 1.99985 4.23632 0.01038 6.24654 + H 11 0.26488 0.00000 0.73395 0.00117 0.73512 + H 12 0.25561 0.00000 0.74361 0.00078 0.74439 + H 13 0.26418 0.00000 0.73463 0.00119 0.73582 + H 14 0.28649 0.00000 0.71260 0.00092 0.71351 + H 15 0.28649 0.00000 0.71260 0.00092 0.71351 + H 16 0.25113 0.00000 0.74829 0.00058 0.74887 + H 17 0.25495 0.00000 0.74443 0.00062 0.74505 + ==================================================================== + * Total * 0.00000 45.99750 49.87728 0.12522 96.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99750 ( 99.9946% of 46) + Valence 49.87728 ( 99.7546% of 50) + Natural Minimal Basis 95.87478 ( 99.8696% of 96) + Natural Rydberg Basis 0.12522 ( 0.1304% of 96) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.05)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.18)3p( 0.01) + C 3 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.20)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.15)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 1.04)2p( 3.50) + C 9 [core]2s( 0.97)2p( 3.22)3p( 0.01) + C 10 [core]2s( 0.96)2p( 3.28)3p( 0.01) + H 11 1s( 0.73) + H 12 1s( 0.74) + H 13 1s( 0.73) + H 14 1s( 0.71) + H 15 1s( 0.71) + H 16 1s( 0.75) + H 17 1s( 0.74) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0326 0.0354 0.0116 0.0111 0.0110 0.0345 0.0013 0.0037 + 2. C 1.0326 0.0000 1.4048 0.0141 0.0917 0.0143 1.3930 0.0072 0.0256 + 3. C 0.0354 1.4048 0.0000 1.4315 0.0117 0.1015 0.0149 0.0012 0.0007 + 4. C 0.0116 0.0141 1.4315 0.0000 1.3771 0.0140 0.1039 0.0055 0.0446 + 5. C 0.0111 0.0917 0.0117 1.3771 0.0000 1.3237 0.0132 0.0124 0.0118 + 6. C 0.0110 0.0143 0.1015 0.0140 1.3237 0.0000 1.4261 1.0089 0.0423 + 7. C 0.0345 1.3930 0.0149 0.1039 0.0132 1.4261 0.0000 0.0121 0.0057 + 8. C 0.0013 0.0072 0.0012 0.0055 0.0124 1.0089 0.0121 0.0000 1.0254 + 9. C 0.0037 0.0256 0.0007 0.0446 0.0118 0.0423 0.0057 1.0254 0.0000 + 10. C 0.0004 0.0007 0.0078 0.0128 1.0808 0.0100 0.0062 0.0127 1.8459 + 11. H 0.0048 0.0041 0.9030 0.0047 0.0057 0.0002 0.0058 0.0002 0.0001 + 12. H 0.0009 0.0058 0.0043 0.9078 0.0043 0.0071 0.0001 0.0004 0.0001 + 13. H 0.0048 0.0042 0.0057 0.0001 0.0071 0.0052 0.9007 0.0026 0.0000 + 14. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 15. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 16. H 0.0001 0.0002 0.0002 0.0001 0.0088 0.0051 0.0001 0.0013 0.9149 + 17. H 0.0000 0.0000 0.0000 0.0004 0.0023 0.0046 0.0001 0.0105 0.0062 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0004 0.0048 0.0009 0.0048 0.0001 0.0001 0.0001 0.0000 + 2. C 0.0007 0.0041 0.0058 0.0042 0.0005 0.0005 0.0002 0.0000 + 3. C 0.0078 0.9030 0.0043 0.0057 0.0027 0.0027 0.0002 0.0000 + 4. C 0.0128 0.0047 0.9078 0.0001 0.0007 0.0007 0.0001 0.0004 + 5. C 1.0808 0.0057 0.0043 0.0071 0.0077 0.0077 0.0088 0.0023 + 6. C 0.0100 0.0002 0.0071 0.0052 0.0036 0.0036 0.0051 0.0046 + 7. C 0.0062 0.0058 0.0001 0.9007 0.0047 0.0047 0.0001 0.0001 + 8. C 0.0127 0.0002 0.0004 0.0026 0.8785 0.8785 0.0013 0.0105 + 9. C 1.8459 0.0001 0.0001 0.0000 0.0030 0.0030 0.9149 0.0062 + 10. C 0.0000 0.0002 0.0020 0.0002 0.0163 0.0163 0.0054 0.9097 + 11. H 0.0002 0.0000 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 + 12. H 0.0020 0.0022 0.0000 0.0003 0.0001 0.0001 0.0000 0.0003 + 13. H 0.0002 0.0003 0.0003 0.0000 0.0001 0.0001 0.0000 0.0002 + 14. H 0.0163 0.0000 0.0001 0.0001 0.0000 0.0012 0.0001 0.0001 + 15. H 0.0163 0.0000 0.0001 0.0001 0.0012 0.0000 0.0001 0.0001 + 16. H 0.0054 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0013 + 17. H 0.9097 0.0000 0.0003 0.0002 0.0001 0.0001 0.0013 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1524 + 2. C 3.9993 + 3. C 3.9279 + 4. C 3.9296 + 5. C 3.9772 + 6. C 3.9811 + 7. C 3.9257 + 8. C 3.8586 + 9. C 3.9331 + 10. C 3.9275 + 11. H 0.9316 + 12. H 0.9358 + 13. H 0.9320 + 14. H 0.9192 + 15. H 0.9192 + 16. H 0.9378 + 17. H 0.9359 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0162 0.1881 0.1078 0.1053 0.1049 0.1857 0.0354 0.0612 + 2. C 1.0162 0.0000 1.1852 0.1189 0.3029 0.1196 1.1802 0.0848 0.1600 + 3. C 0.1881 1.1852 0.0000 1.1964 0.1080 0.3185 0.1220 0.0339 0.0266 + 4. C 0.1078 0.1189 1.1964 0.0000 1.1735 0.1182 0.3224 0.0745 0.2111 + 5. C 0.1053 0.3029 0.1080 1.1735 0.0000 1.1505 0.1148 0.1116 0.1086 + 6. C 0.1049 0.1196 0.3185 0.1182 1.1505 0.0000 1.1942 1.0044 0.2058 + 7. C 0.1857 1.1802 0.1220 0.3224 0.1148 1.1942 0.0000 0.1100 0.0755 + 8. C 0.0354 0.0848 0.0339 0.0745 0.1116 1.0044 0.1100 0.0000 1.0126 + 9. C 0.0612 0.1600 0.0266 0.2111 0.1086 0.2058 0.0755 1.0126 0.0000 + 10. C 0.0195 0.0259 0.0881 0.1132 1.0396 0.0999 0.0789 0.1127 1.3586 + 11. H 0.0696 0.0644 0.9503 0.0684 0.0757 0.0146 0.0759 0.0140 0.0110 + 12. H 0.0307 0.0760 0.0655 0.9528 0.0658 0.0840 0.0101 0.0196 0.0098 + 13. H 0.0694 0.0648 0.0758 0.0121 0.0846 0.0724 0.9491 0.0512 0.0069 + 14. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 15. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 16. H 0.0090 0.0131 0.0148 0.0097 0.0936 0.0713 0.0075 0.0359 0.9565 + 17. H 0.0017 0.0061 0.0058 0.0192 0.0484 0.0677 0.0093 0.1025 0.0786 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0195 0.0696 0.0307 0.0694 0.0099 0.0099 0.0090 0.0017 + 2. C 0.0259 0.0644 0.0760 0.0648 0.0217 0.0217 0.0131 0.0061 + 3. C 0.0881 0.9503 0.0655 0.0758 0.0517 0.0517 0.0148 0.0058 + 4. C 0.1132 0.0684 0.9528 0.0121 0.0262 0.0262 0.0097 0.0192 + 5. C 1.0396 0.0757 0.0658 0.0846 0.0875 0.0875 0.0936 0.0484 + 6. C 0.0999 0.0146 0.0840 0.0724 0.0597 0.0597 0.0713 0.0677 + 7. C 0.0789 0.0759 0.0101 0.9491 0.0684 0.0684 0.0075 0.0093 + 8. C 0.1127 0.0140 0.0196 0.0512 0.9373 0.9373 0.0359 0.1025 + 9. C 1.3586 0.0110 0.0098 0.0069 0.0545 0.0545 0.9565 0.0786 + 10. C 0.0000 0.0144 0.0449 0.0145 0.1278 0.1278 0.0738 0.9538 + 11. H 0.0144 0.0000 0.0474 0.0182 0.0010 0.0010 0.0061 0.0026 + 12. H 0.0449 0.0474 0.0000 0.0173 0.0086 0.0086 0.0066 0.0171 + 13. H 0.0145 0.0182 0.0173 0.0000 0.0093 0.0093 0.0063 0.0150 + 14. H 0.1278 0.0010 0.0086 0.0093 0.0000 0.0349 0.0115 0.0117 + 15. H 0.1278 0.0010 0.0086 0.0093 0.0349 0.0000 0.0115 0.0117 + 16. H 0.0738 0.0061 0.0066 0.0063 0.0115 0.0115 0.0000 0.0356 + 17. H 0.9538 0.0026 0.0171 0.0150 0.0117 0.0117 0.0356 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 92.53755 3.46245 23 19 0 6 3 3 + 2 2 1.69 93.14644 2.85356 23 20 0 5 2 3 + 3 2 1.68 93.14644 2.85356 23 20 0 5 2 3 + 4 2 1.67 93.81086 2.18914 23 21 0 4 1 3 + 5 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + 6 2 1.60 94.44324 1.55676 23 22 0 3 0 3 + 7 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 45.99750 ( 99.995% of 46) + Valence Lewis 48.44574 ( 96.891% of 50) + ================== ============================= + Total Lewis 94.44324 ( 98.378% of 96) + ----------------------------------------------------- + Valence non-Lewis 1.47019 ( 1.531% of 96) + Rydberg non-Lewis 0.08656 ( 0.090% of 96) + ================== ============================= + Total non-Lewis 1.55676 ( 1.622% of 96) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99965) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99988) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99946) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99984) 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 + 18. (1.99990) 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 + 19. (1.99991) 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 + 20. (1.99984) 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 + 21. (1.99976) 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 + 22. (1.99989) 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 + 23. (1.99985) 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 + 24. (1.99729) LP ( 1)Br 1 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9342 -0.0096 + 0.0000 0.0000 0.3496 0.0132 0.0000 + 0.0000 -0.0693 -0.0027 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0016 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0037 + 0.0000 0.0009 + 25. (1.98206) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0019 -0.0002 + 0.0000 0.0000 -0.1993 0.0033 0.0000 + 0.0000 -0.9797 0.0157 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0133 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0055 + 0.0000 -0.0001 + 26. (1.94674) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + -0.0154 0.0000 0.0030 0.0000 0.0000 + 0.0000 0.0000 + 27. (1.98760) BD ( 1)Br 1- C 2 + ( 49.92%) 0.7065*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3558 0.0508 + 0.0000 0.0000 -0.9095 -0.0536 0.0000 + 0.0000 0.1857 0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0629 + 0.0000 -0.0389 + ( 50.08%) 0.7077* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 0.4719 -0.0092 0.8630 -0.0459 + -0.1740 0.0096 0.0000 0.0000 + 28. (1.98068) BD ( 1) C 2- C 3 + ( 50.97%) 0.7139* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 49.03%) 0.7002* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 29. (1.69073) BD ( 2) C 2- C 3 + ( 52.70%) 0.7259* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0042 + ( 47.30%) 0.6878* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0049 + 30. (1.97911) BD ( 1) C 2- C 7 + ( 50.72%) 0.7122* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 49.28%) 0.7020* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 31. (1.97352) BD ( 1) C 3- C 4 + ( 50.15%) 0.7082* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 49.85%) 0.7060* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 32. (1.98219) BD ( 1) C 3- H 11 + ( 63.32%) 0.7957* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 0.5427 -0.0140 0.5629 -0.0182 + 0.6228 -0.0147 0.0000 0.0000 + ( 36.68%) 0.6057* H 11 s(100.00%) + 1.0000 0.0025 + 33. (1.97606) BD ( 1) C 4- C 5 + ( 48.67%) 0.6976* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 51.33%) 0.7165* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 34. (1.63702) BD ( 2) C 4- C 5 + ( 49.95%) 0.7068* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 50.05%) 0.7074* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 35. (1.98278) BD ( 1) C 4- H 12 + ( 62.85%) 0.7928* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 0.5425 -0.0126 -0.2565 0.0087 + 0.7995 -0.0210 0.0000 0.0000 + ( 37.15%) 0.6095* H 12 s(100.00%) + 1.0000 0.0020 + 36. (1.96637) BD ( 1) C 5- C 6 + ( 50.14%) 0.7081* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 0.5627 -0.0044 0.2959 0.0054 + -0.7718 -0.0038 0.0000 0.0000 + ( 49.86%) 0.7061* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 0.5681 -0.0037 -0.2312 0.0010 + 0.7898 0.0097 0.0000 0.0000 + 37. (1.97393) BD ( 1) C 5- C 10 + ( 51.58%) 0.7182* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 0.5629 -0.0040 -0.8204 0.0133 + 0.0958 0.0270 0.0000 0.0000 + ( 48.42%) 0.6958* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 0.5581 0.0008 0.8236 0.0125 + 0.0953 0.0309 0.0000 0.0000 + 38. (1.97096) BD ( 1) C 6- C 7 + ( 50.77%) 0.7126* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 49.23%) 0.7016* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 39. (1.67075) BD ( 2) C 6- C 7 + ( 49.33%) 0.7023* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 50.67%) 0.7118* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 40. (1.97713) BD ( 1) C 6- C 8 + ( 50.37%) 0.7097* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 49.63%) 0.7045* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 41. (1.98153) BD ( 1) C 7- H 13 + ( 63.33%) 0.7958* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 0.5431 -0.0145 0.2695 -0.0089 + -0.7947 0.0233 0.0000 0.0000 + ( 36.67%) 0.6056* H 13 s(100.00%) + 1.0000 0.0027 + 42. (1.98195) BD ( 1) C 8- C 9 + ( 51.49%) 0.7176* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 0.5092 0.0032 -0.6954 -0.0170 + 0.5067 -0.0111 0.0000 0.0000 + ( 48.51%) 0.6965* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 0.5479 -0.0075 0.5848 -0.0210 + -0.5970 -0.0302 0.0000 0.0000 + 43. (1.96332) BD ( 1) C 8- H 14 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 0.7070 -0.0115 + ( 35.93%) 0.5994* H 14 s(100.00%) + 1.0000 0.0014 + 44. (1.96332) BD ( 1) C 8- H 15 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 -0.7070 0.0115 + ( 35.93%) 0.5994* H 15 s(100.00%) + 1.0000 0.0014 + 45. (1.98472) BD ( 1) C 9- C 10 + ( 49.59%) 0.7042* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 50.41%) 0.7100* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 46. (1.92161) BD ( 2) C 9- C 10 + ( 49.46%) 0.7033* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 50.54%) 0.7109* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 47. (1.98792) BD ( 1) C 9- H 16 + ( 62.69%) 0.7918* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 0.5684 -0.0051 -0.7844 0.0171 + -0.2474 0.0037 0.0000 0.0000 + ( 37.31%) 0.6108* H 16 s(100.00%) + 1.0000 0.0019 + 48. (1.98645) BD ( 1) C 10- H 17 + ( 62.91%) 0.7932* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 0.5639 -0.0080 -0.4608 0.0107 + 0.6850 -0.0183 0.0000 0.0000 + ( 37.09%) 0.6090* H 17 s(100.00%) + 1.0000 0.0022 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.02396) BD*( 1)Br 1- C 2 + ( 50.08%) 0.7077*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 -0.3558 -0.0508 + 0.0000 0.0000 0.9095 0.0536 0.0000 + 0.0000 -0.1857 -0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0629 + 0.0000 0.0389 + ( 49.92%) -0.7065* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 -0.4719 0.0092 -0.8630 0.0459 + 0.1740 -0.0096 0.0000 0.0000 + 50. (0.02170) BD*( 1) C 2- C 3 + ( 49.03%) 0.7002* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 50.97%) -0.7139* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 51. (0.39568) BD*( 2) C 2- C 3 + ( 47.30%) 0.6878* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0042 + ( 52.70%) -0.7259* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0049 + 52. (0.02166) BD*( 1) C 2- C 7 + ( 49.28%) 0.7020* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 50.72%) -0.7122* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 53. (0.01507) BD*( 1) C 3- C 4 + ( 49.85%) 0.7060* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 50.15%) -0.7082* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 54. (0.01081) BD*( 1) C 3- H 11 + ( 36.68%) 0.6057* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 -0.5427 0.0140 -0.5629 0.0182 + -0.6228 0.0147 0.0000 0.0000 + ( 63.32%) -0.7957* H 11 s(100.00%) + -1.0000 -0.0025 + 55. (0.02166) BD*( 1) C 4- C 5 + ( 51.33%) 0.7165* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 48.67%) -0.6976* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 56. (0.37103) BD*( 2) C 4- C 5 + ( 50.05%) 0.7074* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 49.95%) -0.7068* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 57. (0.01130) BD*( 1) C 4- H 12 + ( 37.15%) 0.6095* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 -0.5425 0.0126 0.2565 -0.0087 + -0.7995 0.0210 0.0000 0.0000 + ( 62.85%) -0.7928* H 12 s(100.00%) + -1.0000 -0.0020 + 58. (0.02592) BD*( 1) C 5- C 6 + ( 49.86%) 0.7061* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 -0.5627 0.0044 -0.2959 -0.0054 + 0.7718 0.0038 0.0000 0.0000 + ( 50.14%) -0.7081* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 -0.5681 0.0037 0.2312 -0.0010 + -0.7898 -0.0097 0.0000 0.0000 + 59. (0.02259) BD*( 1) C 5- C 10 + ( 48.42%) 0.6958* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 -0.5629 0.0040 0.8204 -0.0133 + -0.0958 -0.0270 0.0000 0.0000 + ( 51.58%) -0.7182* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 -0.5581 -0.0008 -0.8236 -0.0125 + -0.0953 -0.0309 0.0000 0.0000 + 60. (0.02212) BD*( 1) C 6- C 7 + ( 49.23%) 0.7016* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 50.77%) -0.7126* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 61. (0.32383) BD*( 2) C 6- C 7 + ( 50.67%) 0.7118* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 49.33%) -0.7023* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 62. (0.01881) BD*( 1) C 6- C 8 + ( 49.63%) 0.7045* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 50.37%) -0.7097* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 63. (0.01258) BD*( 1) C 7- H 13 + ( 36.67%) 0.6056* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 -0.5431 0.0145 -0.2695 0.0089 + 0.7947 -0.0233 0.0000 0.0000 + ( 63.33%) -0.7958* H 13 s(100.00%) + -1.0000 -0.0027 + 64. (0.01172) BD*( 1) C 8- C 9 + ( 48.51%) 0.6965* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 -0.5092 -0.0032 0.6954 0.0170 + -0.5067 0.0111 0.0000 0.0000 + ( 51.49%) -0.7176* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 -0.5479 0.0075 -0.5848 0.0210 + 0.5970 0.0302 0.0000 0.0000 + 65. (0.01110) BD*( 1) C 8- H 14 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 -0.7070 0.0115 + ( 64.07%) -0.8004* H 14 s(100.00%) + -1.0000 -0.0014 + 66. (0.01110) BD*( 1) C 8- H 15 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 0.7070 -0.0115 + ( 64.07%) -0.8004* H 15 s(100.00%) + -1.0000 -0.0014 + 67. (0.00983) BD*( 1) C 9- C 10 + ( 50.41%) 0.7100* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 49.59%) -0.7042* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 68. (0.08503) BD*( 2) C 9- C 10 + ( 50.54%) 0.7109* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 49.46%) -0.7033* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 69. (0.01045) BD*( 1) C 9- H 16 + ( 37.31%) 0.6108* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 -0.5684 0.0051 0.7844 -0.0171 + 0.2474 -0.0037 0.0000 0.0000 + ( 62.69%) -0.7918* H 16 s(100.00%) + -1.0000 -0.0019 + 70. (0.01223) BD*( 1) C 10- H 17 + ( 37.09%) 0.6090* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 -0.5639 0.0080 0.4608 -0.0107 + -0.6850 0.0183 0.0000 0.0000 + ( 62.91%) -0.7932* H 17 s(100.00%) + -1.0000 -0.0022 + 71. (0.00213) RY ( 1)Br 1 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0086 -0.4077 0.0000 0.0000 0.0000 + 0.8941 0.0000 -0.1853 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00095) RY ( 2)Br 1 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) + 0.0000 0.0000 0.0000 0.0004 0.0046 + 0.0000 0.0000 -0.0026 -0.1798 0.0000 + 0.0000 -0.0080 -0.8852 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3995 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1561 + 0.0000 0.0076 + 73. (0.00059) RY ( 3)Br 1 s( 22.57%)p 1.69( 38.24%)d 1.74( 39.19%) + 0.0000 0.0000 0.0000 0.0065 0.4750 + 0.0000 0.0000 0.0118 -0.6043 0.0000 + 0.0000 -0.0025 0.1310 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2138 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5270 + 0.0000 0.2615 + 74. (0.00024) RY ( 4)Br 1 s( 3.44%)p11.18( 38.40%)d16.93( 58.16%) + 0.0000 0.0000 0.0000 -0.0246 0.1837 + 0.0000 0.0000 0.0984 -0.6043 0.0000 + 0.0000 -0.0212 0.0934 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2718 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5465 + 0.0000 -0.4572 + 75. (0.00010) RY ( 5)Br 1 s( 0.06%)p99.99( 18.40%)d99.99( 81.55%) + 76. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) + 77. (0.00003) RY ( 7)Br 1 s( 9.65%)p 0.05( 0.46%)d 9.31( 89.88%) + 78. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 82.90%)d 0.21( 17.10%) + 79. (0.00001) RY ( 9)Br 1 s( 64.09%)p 0.37( 23.74%)d 0.19( 12.18%) + 80. (0.00637) RY ( 1) C 2 s( 0.04%)p99.99( 99.96%) + 0.0000 -0.0022 0.0197 -0.0113 0.1239 + -0.0408 0.9912 0.0000 0.0000 + 81. (0.00507) RY ( 2) C 2 s( 0.90%)p99.99( 99.10%) + 0.0000 -0.0184 0.0931 -0.0406 -0.9872 + 0.0109 0.1214 0.0000 0.0000 + 82. (0.00077) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0042 1.0000 + 83. (0.00036) RY ( 4) C 2 s( 99.08%)p 0.01( 0.92%) + 0.0000 0.0005 0.9954 0.0148 0.0894 + -0.0032 -0.0309 0.0000 0.0000 + 84. (0.00533) RY ( 1) C 3 s( 0.68%)p99.99( 99.32%) + 0.0000 0.0058 0.0824 -0.0109 -0.8408 + -0.0304 -0.5341 0.0000 0.0000 + 85. (0.00335) RY ( 2) C 3 s( 0.40%)p99.99( 99.60%) + 0.0000 0.0023 0.0630 -0.0354 0.5386 + 0.0273 -0.8390 0.0000 0.0000 + 86. (0.00044) RY ( 3) C 3 s( 98.89%)p 0.01( 1.11%) + 0.0000 -0.0046 0.9944 0.0119 0.0349 + 0.0190 0.0971 0.0000 0.0000 + 87. (0.00035) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0049 1.0000 + 88. (0.00457) RY ( 1) C 4 s( 0.55%)p99.99( 99.45%) + 0.0000 0.0028 0.0742 0.0148 0.2827 + -0.0242 -0.9559 0.0000 0.0000 + 89. (0.00343) RY ( 2) C 4 s( 1.81%)p54.27( 98.19%) + 0.0000 -0.0006 0.1345 0.0419 -0.9520 + 0.0192 -0.2710 0.0000 0.0000 + 90. (0.00034) RY ( 3) C 4 s( 97.61%)p 0.02( 2.39%) + 0.0000 -0.0041 0.9880 -0.0081 0.1088 + 0.0174 0.1083 0.0000 0.0000 + 91. (0.00026) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0081 1.0000 + 92. (0.00467) RY ( 1) C 5 s( 1.03%)p96.12( 98.97%) + 0.0000 0.0217 0.0991 -0.0209 -0.3553 + 0.0093 -0.9290 0.0000 0.0000 + 93. (0.00431) RY ( 2) C 5 s( 2.55%)p38.20( 97.45%) + 0.0000 0.0060 0.1596 0.0091 0.9275 + 0.0151 -0.3376 0.0000 0.0000 + 94. (0.00077) RY ( 3) C 5 s( 96.46%)p 0.04( 3.54%) + 0.0000 -0.0046 0.9821 -0.0064 -0.1146 + -0.0130 0.1485 0.0000 0.0000 + 95. (0.00015) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0022 1.0000 + 96. (0.00426) RY ( 1) C 6 s( 1.94%)p50.59( 98.06%) + 0.0000 -0.0068 0.1391 0.0214 0.8018 + 0.0037 0.5807 0.0000 0.0000 + 97. (0.00337) RY ( 2) C 6 s( 3.53%)p27.34( 96.47%) + 0.0000 0.0213 0.1867 -0.0039 -0.5967 + -0.0244 0.7798 0.0000 0.0000 + 98. (0.00098) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0003 1.0000 + 99. (0.00073) RY ( 4) C 6 s( 94.56%)p 0.06( 5.44%) + 0.0000 -0.0043 0.9724 -0.0164 0.0001 + 0.0056 -0.2325 0.0000 0.0000 + 100. (0.00562) RY ( 1) C 7 s( 2.37%)p41.24( 97.63%) + 0.0000 0.0039 0.1538 0.0121 -0.6344 + 0.0333 0.7567 0.0000 0.0000 + 101. (0.00363) RY ( 2) C 7 s( 0.59%)p99.99( 99.41%) + 0.0000 -0.0026 0.0770 0.0423 -0.7552 + 0.0005 -0.6495 0.0000 0.0000 + 102. (0.00056) RY ( 3) C 7 s( 97.00%)p 0.03( 3.00%) + 0.0000 -0.0057 0.9849 0.0004 0.1578 + -0.0254 -0.0668 0.0000 0.0000 + 103. (0.00027) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0085 1.0000 + 104. (0.00196) RY ( 1) C 8 s( 1.06%)p93.06( 98.94%) + 0.0000 0.0065 0.1029 -0.0041 -0.1019 + 0.0054 0.9894 0.0000 0.0000 + 105. (0.00154) RY ( 2) C 8 s( 3.92%)p24.52( 96.08%) + 0.0000 0.0006 0.1979 -0.0264 0.9766 + -0.0034 0.0799 0.0000 0.0000 + 106. (0.00031) RY ( 3) C 8 s( 95.01%)p 0.05( 4.99%) + 0.0000 -0.0031 0.9747 0.0016 -0.1877 + -0.0097 -0.1206 0.0000 0.0000 + 107. (0.00013) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0163 0.9999 + 108. (0.00273) RY ( 1) C 9 s( 1.79%)p54.95( 98.21%) + 0.0000 0.0113 0.1332 0.0317 0.9557 + -0.0070 0.2602 0.0000 0.0000 + 109. (0.00179) RY ( 2) C 9 s( 6.04%)p15.55( 93.96%) + 0.0000 -0.0149 0.2454 0.0020 -0.2862 + -0.0515 0.9247 0.0000 0.0000 + 110. (0.00098) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0181 0.9998 + 111. (0.00027) RY ( 4) C 9 s( 92.18%)p 0.08( 7.82%) + 0.0000 0.0009 0.9601 -0.0073 -0.0592 + -0.0025 -0.2732 0.0000 0.0000 + 112. (0.00382) RY ( 1) C 10 s( 1.00%)p98.58( 99.00%) + 0.0000 0.0011 0.1002 0.0340 0.1731 + -0.0058 -0.9792 0.0000 0.0000 + 113. (0.00230) RY ( 2) C 10 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0126 0.0322 -0.0257 0.9827 + -0.0379 0.1764 0.0000 0.0000 + 114. (0.00025) RY ( 3) C 10 s( 98.87%)p 0.01( 1.13%) + 0.0000 -0.0030 0.9944 -0.0034 -0.0487 + 0.0151 0.0929 0.0000 0.0000 + 115. (0.00018) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0159 0.9999 + 116. (0.00118) RY ( 1) H 11 s(100.00%) + -0.0025 1.0000 + 117. (0.00078) RY ( 1) H 12 s(100.00%) + -0.0020 1.0000 + 118. (0.00120) RY ( 1) H 13 s(100.00%) + -0.0027 1.0000 + 119. (0.00092) RY ( 1) H 14 s(100.00%) + -0.0014 1.0000 + 120. (0.00092) RY ( 1) H 15 s(100.00%) + -0.0014 1.0000 + 121. (0.00058) RY ( 1) H 16 s(100.00%) + -0.0019 1.0000 + 122. (0.00063) RY ( 1) H 17 s(100.00%) + -0.0022 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.5 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 1.2 169.3 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.4 2.5 90.0 289.9 2.0 + 29. BD ( 2) C 2- C 3 90.0 107.9 179.8 347.7 90.1 0.2 52.7 90.1 + 30. BD ( 1) C 2- C 7 90.0 229.3 90.0 231.9 2.6 90.0 47.2 2.1 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.7 2.9 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.2 103.9 90.1 179.9 139.9 90.0 + 36. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.3 2.2 + 37. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.9 6.3 90.0 4.6 4.5 + 38. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.1 2.4 90.0 168.7 1.2 + 39. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.5 90.0 0.2 289.0 90.1 + 40. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.5 6.0 90.0 34.1 3.4 + 42. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.4 3.7 90.0 315.6 4.2 + 45. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.3 3.7 90.0 246.8 3.7 + 46. BD ( 2) C 9- C 10 90.0 70.6 179.8 216.8 90.2 0.2 111.0 90.2 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.82 3.90 0.050 + 21. CR ( 1) C 8 106. RY ( 3) C 8 0.54 11.41 0.070 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.78 2.12 0.036 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 3.07 1.01 0.050 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 3.05 1.01 0.050 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 1.13 1.46 0.036 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 15.26 0.41 0.070 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 2.24 1.30 0.048 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 2.19 1.32 0.048 + 27. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 2.47 1.98 0.062 + 27. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 2.35 1.94 0.060 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 3.76 1.37 0.064 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 2.61 1.39 0.054 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 1.92 1.30 0.045 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 1.53 1.29 0.040 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 1.70 1.29 0.042 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 1.16 2.12 0.044 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 1.44 1.71 0.044 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 1.40 2.03 0.048 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.62 1.76 0.029 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 30.81 0.40 0.100 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 31.58 0.41 0.101 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 1.48 1.01 0.035 + 29. BD ( 2) C 2- C 3 91. RY ( 4) C 4 0.80 1.27 0.028 + 29. BD ( 2) C 2- C 3 103. RY ( 4) C 7 1.18 1.27 0.034 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 3.71 1.37 0.064 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 1.59 1.29 0.040 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 3.19 1.41 0.060 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 3.19 1.21 0.055 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 1.94 1.29 0.045 + 30. BD ( 1) C 2- C 7 84. RY ( 1) C 3 1.22 2.07 0.045 + 30. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.93 1.74 0.036 + 30. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.84 2.24 0.039 + 30. BD ( 1) C 2- C 7 97. RY ( 2) C 6 2.14 1.99 0.058 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 3.70 0.88 0.051 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 3.00 1.35 0.057 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 1.58 1.27 0.040 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 3.11 1.38 0.059 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 1.45 1.27 0.038 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 3.30 1.26 0.058 + 31. BD ( 1) C 3- C 4 80. RY ( 1) C 2 1.67 1.79 0.049 + 31. BD ( 1) C 3- C 4 81. RY ( 2) C 2 1.01 2.06 0.041 + 31. BD ( 1) C 3- C 4 92. RY ( 1) C 5 1.13 2.15 0.044 + 31. BD ( 1) C 3- C 4 93. RY ( 2) C 5 1.78 2.14 0.055 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.86 0.76 0.023 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.95 1.23 0.030 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 2.76 1.23 0.052 + 32. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 1.01 1.25 0.032 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 2.54 1.27 0.051 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 1.56 1.94 0.049 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 1.36 1.98 0.046 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 2.81 1.37 0.055 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 1.61 1.27 0.040 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 1.78 1.27 0.042 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 4.19 1.35 0.067 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 3.46 1.27 0.059 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 1.31 1.19 0.035 + 33. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.57 2.05 0.030 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 2.16 1.72 0.055 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 1.04 2.23 0.043 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.90 1.97 0.038 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 1.43 2.00 0.048 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 39.36 0.36 0.106 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 33.63 0.39 0.102 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 15.56 0.41 0.071 + 34. BD ( 2) C 4- C 5 87. RY ( 4) C 3 0.80 1.24 0.028 + 34. BD ( 2) C 4- C 5 98. RY ( 3) C 6 0.59 1.31 0.025 + 34. BD ( 2) C 4- C 5 115. RY ( 4) C 10 0.60 1.24 0.024 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 2.75 1.23 0.052 + 35. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.94 1.25 0.031 + 35. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 1.12 1.27 0.034 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 3.06 1.23 0.055 + 35. BD ( 1) C 4- H 12 84. RY ( 1) C 3 1.37 1.93 0.046 + 35. BD ( 1) C 4- H 12 93. RY ( 2) C 5 1.58 2.03 0.050 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 4.17 1.37 0.067 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 2.07 1.25 0.045 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 2.28 1.24 0.048 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 4.01 1.37 0.066 + 36. BD ( 1) C 5- C 6 62. BD*( 1) C 6- C 8 1.74 1.17 0.040 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 2.17 1.24 0.046 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.98 1.15 0.030 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 1.89 1.25 0.043 + 36. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.68 2.08 0.034 + 36. BD ( 1) C 5- C 6 89. RY ( 2) C 4 1.60 1.67 0.046 + 36. BD ( 1) C 5- C 6 101. RY ( 2) C 7 2.24 1.71 0.055 + 36. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.60 1.63 0.028 + 36. BD ( 1) C 5- C 6 112. RY ( 1) C 10 1.10 1.98 0.042 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 1.15 1.32 0.035 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 3.34 1.34 0.060 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 2.15 1.30 0.047 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 2.36 1.34 0.050 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.79 1.14 0.027 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 1.15 1.13 0.032 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 2.05 1.39 0.048 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 3.37 1.23 0.057 + 37. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.86 1.22 0.029 + 37. BD ( 1) C 5- C 10 88. RY ( 1) C 4 2.03 2.05 0.058 + 37. BD ( 1) C 5- C 10 96. RY ( 1) C 6 1.51 2.18 0.051 + 37. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.70 1.98 0.033 + 37. BD ( 1) C 5- C 10 109. RY ( 2) C 9 1.24 1.58 0.040 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 3.56 0.89 0.050 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 3.25 1.35 0.059 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 4.07 1.35 0.066 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 1.15 1.27 0.034 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 2.66 1.20 0.050 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 2.02 1.27 0.045 + 38. BD ( 1) C 6- C 7 80. RY ( 1) C 2 2.05 1.80 0.054 + 38. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.79 2.07 0.036 + 38. BD ( 1) C 6- C 7 92. RY ( 1) C 5 1.64 2.16 0.053 + 38. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.91 1.68 0.035 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 35.75 0.37 0.102 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 31.98 0.39 0.100 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.52 1.27 0.023 + 39. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.61 1.32 0.025 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 1.41 1.28 0.038 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 2.59 1.32 0.052 + 40. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 1.81 1.28 0.043 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.86 1.20 0.029 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 2.81 1.33 0.055 + 40. BD ( 1) C 6- C 8 64. BD*( 1) C 8- C 9 0.97 1.11 0.029 + 40. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 14 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 15 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 67. BD*( 1) C 9- C 10 0.61 1.37 0.026 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 2.18 1.21 0.046 + 40. BD ( 1) C 6- C 8 93. RY ( 2) C 5 1.33 2.08 0.047 + 40. BD ( 1) C 6- C 8 100. RY ( 1) C 7 1.85 1.94 0.053 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.81 0.76 0.022 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 2.57 1.23 0.050 + 41. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.97 1.23 0.031 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 2.98 1.23 0.054 + 41. BD ( 1) C 7- H 13 60. BD*( 1) C 6- C 7 1.34 1.27 0.037 + 41. BD ( 1) C 7- H 13 62. BD*( 1) C 6- C 8 0.51 1.07 0.021 + 41. BD ( 1) C 7- H 13 81. RY ( 2) C 2 1.68 1.95 0.051 + 41. BD ( 1) C 7- H 13 96. RY ( 1) C 6 1.92 2.11 0.057 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.85 1.28 0.029 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 1.34 1.20 0.036 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 3.00 1.32 0.056 + 42. BD ( 1) C 8- C 9 62. BD*( 1) C 6- C 8 0.97 1.12 0.030 + 42. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 14 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 15 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 1.47 1.37 0.040 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 4.01 1.20 0.062 + 42. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.74 1.90 0.033 + 42. BD ( 1) C 8- C 9 113. RY ( 2) C 10 1.78 1.67 0.049 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 43. BD ( 1) C 8- H 14 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 43. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.69 1.57 0.029 + 43. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.67 1.49 0.028 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 44. BD ( 1) C 8- H 15 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 44. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.69 1.57 0.029 + 44. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.67 1.49 0.028 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 2.50 1.41 0.053 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 2.08 1.29 0.046 + 45. BD ( 1) C 9- C 10 62. BD*( 1) C 6- C 8 0.69 1.21 0.026 + 45. BD ( 1) C 9- C 10 64. BD*( 1) C 8- C 9 1.26 1.20 0.035 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 2.05 1.30 0.046 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 2.41 1.29 0.050 + 45. BD ( 1) C 9- C 10 92. RY ( 1) C 5 1.77 2.18 0.055 + 45. BD ( 1) C 9- C 10 93. RY ( 2) C 5 0.52 2.17 0.030 + 45. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.95 1.67 0.036 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 21.66 0.42 0.086 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 3.04 0.87 0.046 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 3.04 0.87 0.046 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 2.32 1.16 0.046 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 0.97 1.08 0.029 + 47. BD ( 1) C 9- H 16 67. BD*( 1) C 9- C 10 1.34 1.33 0.038 + 47. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.53 1.56 0.026 + 47. BD ( 1) C 9- H 16 112. RY ( 1) C 10 1.41 1.89 0.046 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 1.20 1.24 0.034 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 2.46 1.06 0.046 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 1.63 1.33 0.041 + 48. BD ( 1) C 10- H 17 92. RY ( 1) C 5 1.09 2.05 0.042 + 48. BD ( 1) C 10- H 17 108. RY ( 1) C 9 1.45 1.92 0.047 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.20939 + 2. CR ( 2)Br 1 2.00000 -451.69566 + 3. CR ( 3)Br 1 1.99999 -79.69856 + 4. CR ( 4)Br 1 2.00000 -7.16810 + 5. CR ( 5)Br 1 1.99999 -55.66605 + 6. CR ( 6)Br 1 2.00000 -7.15460 + 7. CR ( 7)Br 1 1.99999 -55.66270 + 8. CR ( 8)Br 1 2.00000 -7.15413 + 9. CR ( 9)Br 1 2.00000 -55.66254 + 10. CR (10)Br 1 1.99965 -2.76740 + 11. CR (11)Br 1 1.99988 -2.76707 + 12. CR (12)Br 1 1.99999 -2.75650 + 13. CR (13)Br 1 1.99946 -2.76757 73(g) + 14. CR (14)Br 1 1.99980 -2.75997 + 15. CR ( 1) C 2 1.99989 -10.28891 + 16. CR ( 1) C 3 1.99986 -10.24310 + 17. CR ( 1) C 4 1.99984 -10.24252 + 18. CR ( 1) C 5 1.99990 -10.24573 + 19. CR ( 1) C 6 1.99991 -10.24899 + 20. CR ( 1) C 7 1.99984 -10.24564 + 21. CR ( 1) C 8 1.99976 -10.24778 106(g) + 22. CR ( 1) C 9 1.99989 -10.24122 + 23. CR ( 1) C 10 1.99985 -10.23911 + 24. LP ( 1)Br 1 1.99729 -0.75336 81(v) + 25. LP ( 2)Br 1 1.98206 -0.35738 50(v),52(v),80(v) + 26. LP ( 3)Br 1 1.94674 -0.35271 51(v) + 27. BD ( 1)Br 1- C 2 1.98760 -0.62540 84(v),100(v),53(v),60(v) + 28. BD ( 1) C 2- C 3 1.98068 -0.71607 52(g),53(g),54(g),63(v) + 57(v),89(v),100(v),88(v) + 101(v) + 29. BD ( 2) C 2- C 3 1.69073 -0.32665 61(v),56(v),71(v),103(v) + 91(v) + 30. BD ( 1) C 2- C 7 1.97911 -0.71388 50(g),60(g),62(v),97(v) + 63(g),54(v),84(v),85(v) + 96(v) + 31. BD ( 1) C 3- C 4 1.97352 -0.69052 49(v),59(v),55(g),50(g) + 93(v),80(v),54(g),57(g) + 92(v),81(v) + 32. BD ( 1) C 3- H 11 1.98219 -0.57467 52(v),55(v),81(v),88(v) + 53(g),50(g),49(v) + 33. BD ( 1) C 4- C 5 1.97606 -0.69480 58(g),59(g),53(g),85(v) + 57(g),54(v),112(v),62(v) + 96(v),97(v),84(v) + 34. BD ( 2) C 4- C 5 1.63702 -0.30642 51(v),61(v),68(v),87(v) + 115(v),98(v) + 35. BD ( 1) C 4- H 12 1.98278 -0.57466 58(v),50(v),93(v),84(v) + 55(g),53(g) + 36. BD ( 1) C 5- C 6 1.96637 -0.67286 55(g),60(g),59(g),101(v) + 63(v),57(v),70(v),62(g) + 89(v),112(v),64(v),88(v) + 105(v) + 37. BD ( 1) C 5- C 10 1.97393 -0.64497 69(v),55(g),60(v),58(g) + 67(g),88(v),96(v),109(v) + 53(v),64(v),70(g),62(v) + 108(v) + 38. BD ( 1) C 6- C 7 1.97096 -0.69996 58(g),49(v),52(g),62(g) + 80(v),63(g),92(v),59(v) + 104(v),81(v) + 39. BD ( 2) C 6- C 7 1.67075 -0.31423 51(v),56(v),65(v),66(v) + 95(v),82(v) + 40. BD ( 1) C 6- C 8 1.97713 -0.62849 60(g),55(v),69(v),100(v) + 58(g),52(v),93(v),64(g) + 59(v),65(g),66(g),67(v) + 41. BD ( 1) C 7- H 13 1.98153 -0.57697 58(v),50(v),96(v),81(v) + 60(g),52(g),49(v),62(v) + 42. BD ( 1) C 8- C 9 1.98195 -0.62458 70(v),60(v),113(v),67(g) + 59(v),62(g),58(v),65(g) + 66(g),97(v) + 43. BD ( 1) C 8- H 14 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 44. BD ( 1) C 8- H 15 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 45. BD ( 1) C 9- C 10 1.98472 -0.71513 55(v),70(g),59(g),69(g) + 92(v),64(g),105(v),62(v) + 93(v) + 46. BD ( 2) C 9- C 10 1.92161 -0.34718 56(v),65(v),66(v) + 47. BD ( 1) C 9- H 16 1.98792 -0.58652 59(v),112(v),67(g),62(v) + 104(v) + 48. BD ( 1) C 10- H 17 1.98645 -0.58348 64(v),67(g),108(v),58(v) + 92(v) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.02396 0.18507 + 50. BD*( 1) C 2- C 3 0.02170 0.65744 + 51. BD*( 2) C 2- C 3 0.39568 0.05335 + 52. BD*( 1) C 2- C 7 0.02166 0.65480 + 53. BD*( 1) C 3- C 4 0.01507 0.67466 + 54. BD*( 1) C 3- H 11 0.01081 0.57997 + 55. BD*( 1) C 4- C 5 0.02166 0.69243 + 56. BD*( 2) C 4- C 5 0.37103 0.07759 + 57. BD*( 1) C 4- H 12 0.01130 0.57468 + 58. BD*( 1) C 5- C 6 0.02592 0.65494 + 59. BD*( 1) C 5- C 10 0.02259 0.57064 + 60. BD*( 1) C 6- C 7 0.02212 0.69768 + 61. BD*( 2) C 6- C 7 0.32383 0.08132 + 62. BD*( 1) C 6- C 8 0.01881 0.49656 + 63. BD*( 1) C 7- H 13 0.01258 0.57211 + 64. BD*( 1) C 8- C 9 0.01172 0.48067 + 65. BD*( 1) C 8- H 14 0.01110 0.52188 + 66. BD*( 1) C 8- H 15 0.01110 0.52189 + 67. BD*( 1) C 9- C 10 0.00983 0.74236 + 68. BD*( 2) C 9- C 10 0.08503 0.10455 + 69. BD*( 1) C 9- H 16 0.01045 0.58177 + 70. BD*( 1) C 10- H 17 0.01223 0.57986 + 71. RY ( 1)Br 1 0.00213 0.68706 + 72. RY ( 2)Br 1 0.00095 0.75126 + 73. RY ( 3)Br 1 0.00059 1.13168 + 74. RY ( 4)Br 1 0.00024 0.81748 + 75. RY ( 5)Br 1 0.00010 0.94274 + 76. RY ( 6)Br 1 0.00004 0.65260 + 77. RY ( 7)Br 1 0.00003 0.67945 + 78. RY ( 8)Br 1 0.00002 0.77193 + 79. RY ( 9)Br 1 0.00001 0.72259 + 80. RY ( 1) C 2 0.00637 1.10197 + 81. RY ( 2) C 2 0.00507 1.36901 + 82. RY ( 3) C 2 0.00077 0.95255 + 83. RY ( 4) C 2 0.00036 0.72234 + 84. RY ( 1) C 3 0.00533 1.35651 + 85. RY ( 2) C 3 0.00335 1.03000 + 86. RY ( 3) C 3 0.00044 0.73316 + 87. RY ( 4) C 3 0.00035 0.93713 + 88. RY ( 1) C 4 0.00457 1.40711 + 89. RY ( 2) C 4 0.00343 0.99410 + 90. RY ( 3) C 4 0.00034 0.74170 + 91. RY ( 4) C 4 0.00026 0.93913 + 92. RY ( 1) C 5 0.00467 1.46406 + 93. RY ( 2) C 5 0.00431 1.45260 + 94. RY ( 3) C 5 0.00077 0.76090 + 95. RY ( 4) C 5 0.00015 1.00126 + 96. RY ( 1) C 6 0.00426 1.53070 + 97. RY ( 2) C 6 0.00337 1.27735 + 98. RY ( 3) C 6 0.00098 1.00390 + 99. RY ( 4) C 6 0.00073 0.77420 + 100. RY ( 1) C 7 0.00562 1.31629 + 101. RY ( 2) C 7 0.00363 1.04035 + 102. RY ( 3) C 7 0.00056 0.73026 + 103. RY ( 4) C 7 0.00027 0.93950 + 104. RY ( 1) C 8 0.00196 0.97685 + 105. RY ( 2) C 8 0.00154 0.95755 + 106. RY ( 3) C 8 0.00031 1.16557 + 107. RY ( 4) C 8 0.00013 1.07720 + 108. RY ( 1) C 9 0.00273 1.33924 + 109. RY ( 2) C 9 0.00179 0.93692 + 110. RY ( 3) C 9 0.00098 0.92954 + 111. RY ( 4) C 9 0.00027 0.76543 + 112. RY ( 1) C 10 0.00382 1.30542 + 113. RY ( 2) C 10 0.00230 1.04074 + 114. RY ( 3) C 10 0.00025 0.72334 + 115. RY ( 4) C 10 0.00018 0.93143 + 116. RY ( 1) H 11 0.00118 0.61866 + 117. RY ( 1) H 12 0.00078 0.61918 + 118. RY ( 1) H 13 0.00120 0.62168 + 119. RY ( 1) H 14 0.00092 0.61235 + 120. RY ( 1) H 15 0.00092 0.61235 + 121. RY ( 1) H 16 0.00058 0.59757 + 122. RY ( 1) H 17 0.00063 0.60585 + ------------------------------- + Total Lewis 94.44324 ( 98.3784%) + Valence non-Lewis 1.47019 ( 1.5314%) + Rydberg non-Lewis 0.08656 ( 0.0902%) + ------------------------------- + Total unit 1 96.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.20939 1. CR ( 1)Br 1 + 2. 2.00000 -451.69566 2. CR ( 2)Br 1 + 3. 2.00000 -7.16810 4. CR ( 4)Br 1 + 4. 2.00000 -7.15460 6. CR ( 6)Br 1 + 5. 2.00000 -7.15413 8. CR ( 8)Br 1 + 6. 2.00000 -55.66254 9. CR ( 9)Br 1 + 7. 1.99999 -55.66270 7. CR ( 7)Br 1 + 8. 1.99999 -79.69856 3. CR ( 3)Br 1 + 9. 1.99999 -2.75650 12. CR (12)Br 1 + 10. 1.99999 -55.66605 5. CR ( 5)Br 1 + 11. 1.99991 -10.24899 19. CR ( 1) C 6 + 12. 1.99990 -10.24573 18. CR ( 1) C 5 + 13. 1.99989 -10.28891 15. CR ( 1) C 2 + 14. 1.99989 -10.24122 22. CR ( 1) C 9 + 15. 1.99988 -2.76707 11. CR (11)Br 1 + 16. 1.99986 -10.24310 16. CR ( 1) C 3 + 17. 1.99985 -10.23911 23. CR ( 1) C 10 + 18. 1.99984 -10.24564 20. CR ( 1) C 7 + 19. 1.99984 -10.24252 17. CR ( 1) C 4 + 20. 1.99980 -2.75997 14. CR (14)Br 1 + 21. 1.99976 -10.24778 21. CR ( 1) C 8 + 22. 1.99965 -2.76740 10. CR (10)Br 1 + 23. 1.99946 -2.76757 13. CR (13)Br 1 + 24. 1.99729 -0.75336 24. LP ( 1)Br 1 + 25. 1.98792 -0.58652 47. BD ( 1) C 9- H 16 + 26. 1.98760 -0.62540 27. BD ( 1)Br 1- C 2 + 27. 1.98645 -0.58348 48. BD ( 1) C 10- H 17 + 28. 1.98472 -0.71513 45. BD ( 1) C 9- C 10 + 29. 1.98278 -0.57466 35. BD ( 1) C 4- H 12 + 30. 1.98219 -0.57467 32. BD ( 1) C 3- H 11 + 31. 1.98206 -0.35738 25. LP ( 2)Br 1 + 32. 1.98195 -0.62458 42. BD ( 1) C 8- C 9 + 33. 1.98153 -0.57697 41. BD ( 1) C 7- H 13 + 34. 1.98068 -0.71607 28. BD ( 1) C 2- C 3 + 35. 1.97911 -0.71388 30. BD ( 1) C 2- C 7 + 36. 1.97713 -0.62849 40. BD ( 1) C 6- C 8 + 37. 1.97606 -0.69480 33. BD ( 1) C 4- C 5 + 38. 1.97393 -0.64497 37. BD ( 1) C 5- C 10 + 39. 1.97352 -0.69052 31. BD ( 1) C 3- C 4 + 40. 1.97096 -0.69996 38. BD ( 1) C 6- C 7 + 41. 1.96637 -0.67286 36. BD ( 1) C 5- C 6 + 42. 1.96332 -0.56429 43. BD ( 1) C 8- H 14 + 43. 1.96332 -0.56429 44. BD ( 1) C 8- H 15 + 44. 1.94674 -0.35271 26. LP ( 3)Br 1 + 45. 1.92161 -0.34718 46. BD ( 2) C 9- C 10 + 46. 1.69073 -0.32665 29. BD ( 2) C 2- C 3 + 47. 1.67075 -0.31423 39. BD ( 2) C 6- C 7 + 48. 1.63702 -0.30642 34. BD ( 2) C 4- C 5 + 49. 0.39568 0.05335 51. BD*( 2) C 2- C 3 + 50. 0.37103 0.07759 56. BD*( 2) C 4- C 5 + 51. 0.32383 0.08132 61. BD*( 2) C 6- C 7 + 52. 0.08503 0.10455 68. BD*( 2) C 9- C 10 + 53. 0.02592 0.65494 58. BD*( 1) C 5- C 6 + 54. 0.02396 0.18507 49. BD*( 1)Br 1- C 2 + 55. 0.02259 0.57064 59. BD*( 1) C 5- C 10 + 56. 0.02212 0.69768 60. BD*( 1) C 6- C 7 + 57. 0.02170 0.65744 50. BD*( 1) C 2- C 3 + 58. 0.02166 0.65480 52. BD*( 1) C 2- C 7 + 59. 0.02166 0.69243 55. BD*( 1) C 4- C 5 + 60. 0.01881 0.49656 62. BD*( 1) C 6- C 8 + 61. 0.01507 0.67466 53. BD*( 1) C 3- C 4 + 62. 0.01258 0.57211 63. BD*( 1) C 7- H 13 + 63. 0.01223 0.57986 70. BD*( 1) C 10- H 17 + 64. 0.01172 0.48067 64. BD*( 1) C 8- C 9 + 65. 0.01130 0.57468 57. BD*( 1) C 4- H 12 + 66. 0.01110 0.52188 65. BD*( 1) C 8- H 14 + 67. 0.01110 0.52189 66. BD*( 1) C 8- H 15 + 68. 0.01081 0.57997 54. BD*( 1) C 3- H 11 + 69. 0.01045 0.58177 69. BD*( 1) C 9- H 16 + 70. 0.00983 0.74236 67. BD*( 1) C 9- C 10 + 71. 0.00637 1.10197 80. RY ( 1) C 2 + 72. 0.00562 1.31629 100. RY ( 1) C 7 + 73. 0.00533 1.35651 84. RY ( 1) C 3 + 74. 0.00507 1.36901 81. RY ( 2) C 2 + 75. 0.00467 1.46406 92. RY ( 1) C 5 + 76. 0.00457 1.40711 88. RY ( 1) C 4 + 77. 0.00431 1.45260 93. RY ( 2) C 5 + 78. 0.00426 1.53070 96. RY ( 1) C 6 + 79. 0.00382 1.30542 112. RY ( 1) C 10 + 80. 0.00363 1.04035 101. RY ( 2) C 7 + 81. 0.00343 0.99410 89. RY ( 2) C 4 + 82. 0.00337 1.27735 97. RY ( 2) C 6 + 83. 0.00335 1.03000 85. RY ( 2) C 3 + 84. 0.00273 1.33924 108. RY ( 1) C 9 + 85. 0.00230 1.04074 113. RY ( 2) C 10 + 86. 0.00213 0.68706 71. RY ( 1)Br 1 + 87. 0.00196 0.97685 104. RY ( 1) C 8 + 88. 0.00179 0.93692 109. RY ( 2) C 9 + 89. 0.00154 0.95755 105. RY ( 2) C 8 + 90. 0.00120 0.62168 118. RY ( 1) H 13 + 91. 0.00118 0.61866 116. RY ( 1) H 11 + 92. 0.00098 1.00390 98. RY ( 3) C 6 + 93. 0.00098 0.92954 110. RY ( 3) C 9 + 94. 0.00095 0.75126 72. RY ( 2)Br 1 + 95. 0.00092 0.61235 119. RY ( 1) H 14 + 96. 0.00092 0.61235 120. RY ( 1) H 15 + 97. 0.00078 0.61918 117. RY ( 1) H 12 + 98. 0.00077 0.95255 82. RY ( 3) C 2 + 99. 0.00077 0.76090 94. RY ( 3) C 5 + 100. 0.00073 0.77420 99. RY ( 4) C 6 + 101. 0.00063 0.60585 122. RY ( 1) H 17 + 102. 0.00059 1.13168 73. RY ( 3)Br 1 + 103. 0.00058 0.59757 121. RY ( 1) H 16 + 104. 0.00056 0.73026 102. RY ( 3) C 7 + 105. 0.00044 0.73316 86. RY ( 3) C 3 + 106. 0.00036 0.72234 83. RY ( 4) C 2 + 107. 0.00035 0.93713 87. RY ( 4) C 3 + 108. 0.00034 0.74170 90. RY ( 3) C 4 + 109. 0.00031 1.16557 106. RY ( 3) C 8 + 110. 0.00027 0.93950 103. RY ( 4) C 7 + 111. 0.00027 0.76543 111. RY ( 4) C 9 + 112. 0.00026 0.93913 91. RY ( 4) C 4 + 113. 0.00025 0.72334 114. RY ( 3) C 10 + 114. 0.00024 0.81748 74. RY ( 4)Br 1 + 115. 0.00018 0.93143 115. RY ( 4) C 10 + 116. 0.00015 1.00126 95. RY ( 4) C 5 + 117. 0.00013 1.07720 107. RY ( 4) C 8 + 118. 0.00010 0.94274 75. RY ( 5)Br 1 + 119. 0.00004 0.65260 76. RY ( 6)Br 1 + 120. 0.00003 0.67945 77. RY ( 7)Br 1 + 121. 0.00002 0.77193 78. RY ( 8)Br 1 + 122. 0.00001 0.72259 79. RY ( 9)Br 1 + + NBO analysis completed in 0.28 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 577641 words (4.41 MB) + Maximum scratch memory used by G16NBO was 31476 words (0.24 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Read unf file /home/rpaton/opt/midi/Gau-800706.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 122 NBsUse= 122 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 122 LenBuf= 2048 NRI=1 N= 122 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 14884 LenBuf= 2048 NRI=1 N= 122 122 + Store file 10524 Len= 14884. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2907.05024433 dipole= -0.826000196428 -0.111557368737 0.000003007177 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1\RPATON\25-Sep-2024\0\\# pop=( + nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr37_wb97xd_popncreated b + y GaussianPrep\\0,1\Br,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446 + ,0.000001\C,0,-0.37101,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.9049 + 89,0.734077,0.000001\C,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.8 + 96102,0.000001\C,0,2.660896,-1.518646,-0.000002\C,0,3.820709,-0.536453 + ,0.000003\C,0,3.374014,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.00 + 0001\H,0,1.323319,2.813565,-0.000001\H,0,-0.243878,-1.923353,0.000001\ + H,0,2.678712,-2.170892,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4 + .858615,-0.849924,0.000004\H,0,3.984697,1.625871,-0.000003\\Version=ES + 64L-G16RevC.01\State=1-A\HF=-2907.0502443\RMSD=9.672e-09\Dipole=0.8260 + 002,-0.1115574,-0.000003\Quadrupole=1.7812668,3.5151089,-5.2963757,-1. + 2090752,-0.0000089,0.0000005\PG=C01 [X(C9H7Br1)]\\@ + The archive entry for this job was punched. + + + OUR LITTLE SYSTEMS HAVE THEIR DAY, + THEY HAVE THEIR DAY AND CEASE TO BE. + THEY ARE BUT BROKEN LIGHTS OF THEE, + AND THOU, OH LORD, ART MORE THAN THEY. + ------------------- + LET KNOWLEDGE GROW FROM MORE TO MORE, + BUT MORE OF REVERENCE IN US DWELL. + THAT MIND AND SOUL, ACCORDING WELL, + MAY MAKE ONE MUSIC AS BEFORE..... + ------------------- + LORD TENNYSON + Job cpu time: 0 days 0 hours 2 minutes 36.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:36:18 2024. diff --git a/tests/arbr12/testing/fukui/arbr37_wb97xd_red.log b/tests/arbr12/testing/fukui/arbr37_wb97xd_red.log new file mode 100644 index 0000000..92c2cc2 --- /dev/null +++ b/tests/arbr12/testing/fukui/arbr37_wb97xd_red.log @@ -0,0 +1,3483 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr37_wb97xd_red.com + Output=arbr37_wb97xd_red.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/arbr500/midi/fukui/Gau-2437538.inp" -scrdir="/home/rpaton/arbr500/midi/fukui/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2437539. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 30-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_red.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ----------------------------------- + # pop=(nbo6,hirshfeld) wb97xd/midix + ----------------------------------- + 1/38=1,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=1,79=1,113=1,114=1,124=3103,126=1/1,12; + 99/5=1,9=1/99; + ---------------------------------------- + arbr37_wb97xd_redcreated by GaussianPrep + ---------------------------------------- + Symbolic Z-matrix: + Charge = -1 Multiplicity = 2 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br(1-,2) + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 49 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254101165 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(UwB97XD) = -2907.00769021 A.U. after 28 cycles + NFock= 28 Conv=0.33D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.5000 = 0.7717 S= 0.5108 + = 0.000000000000E+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7717, after 0.7502 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -479.98742 -62.42135 -56.00992 -56.00635 -56.00610 + Alpha occ. eigenvalues -- -10.08754 -10.06928 -10.06335 -10.06267 -10.05219 + Alpha occ. eigenvalues -- -10.05155 -10.03709 -10.03520 -10.02439 -8.72957 + Alpha occ. eigenvalues -- -6.51301 -6.50102 -6.50061 -2.61639 -2.61220 + Alpha occ. eigenvalues -- -2.61160 -2.60175 -2.60171 -0.81181 -0.76698 + Alpha occ. eigenvalues -- -0.71531 -0.68067 -0.62959 -0.61086 -0.53120 + Alpha occ. eigenvalues -- -0.49054 -0.47212 -0.42565 -0.38419 -0.36495 + Alpha occ. eigenvalues -- -0.35973 -0.33920 -0.32752 -0.29516 -0.28988 + Alpha occ. eigenvalues -- -0.26398 -0.25588 -0.23830 -0.23610 -0.20818 + Alpha occ. eigenvalues -- -0.18958 -0.15881 -0.11948 0.04586 + Alpha virt. eigenvalues -- 0.24718 0.25504 0.28637 0.34880 0.35755 + Alpha virt. eigenvalues -- 0.37133 0.39141 0.39930 0.40420 0.41861 + Alpha virt. eigenvalues -- 0.44635 0.48423 0.50376 0.55067 0.56784 + Alpha virt. eigenvalues -- 0.60471 0.61820 0.66101 0.70823 0.72387 + Alpha virt. eigenvalues -- 0.73958 0.74631 0.77055 0.79207 0.79523 + Alpha virt. eigenvalues -- 0.79629 0.79938 0.81193 0.82772 0.84455 + Alpha virt. eigenvalues -- 0.87046 0.87803 0.91896 0.93069 0.96075 + Alpha virt. eigenvalues -- 0.97659 1.01085 1.03885 1.06283 1.08994 + Alpha virt. eigenvalues -- 1.09958 1.11807 1.11938 1.13057 1.14834 + Alpha virt. eigenvalues -- 1.15638 1.15887 1.17234 1.17337 1.18319 + Alpha virt. eigenvalues -- 1.20197 1.20587 1.22272 1.23639 1.24856 + Alpha virt. eigenvalues -- 1.25977 1.29144 1.29263 1.32466 1.33003 + Alpha virt. eigenvalues -- 1.37050 1.37739 1.41569 1.47538 1.55427 + Alpha virt. eigenvalues -- 1.60911 1.70972 1.76979 1.80224 1.86245 + Alpha virt. eigenvalues -- 1.89996 2.00541 2.15873 + Beta occ. eigenvalues -- -479.98742 -62.42133 -56.00997 -56.00635 -56.00600 + Beta occ. eigenvalues -- -10.08364 -10.06987 -10.06374 -10.06292 -10.05107 + Beta occ. eigenvalues -- -10.05056 -10.03735 -10.03257 -10.01924 -8.72956 + Beta occ. eigenvalues -- -6.51312 -6.50102 -6.50047 -2.61644 -2.61225 + Beta occ. eigenvalues -- -2.61152 -2.60169 -2.60164 -0.80666 -0.76149 + Beta occ. eigenvalues -- -0.71233 -0.67718 -0.62394 -0.60731 -0.52722 + Beta occ. eigenvalues -- -0.48447 -0.46527 -0.42371 -0.38083 -0.36208 + Beta occ. eigenvalues -- -0.35262 -0.33729 -0.32499 -0.28701 -0.28419 + Beta occ. eigenvalues -- -0.26027 -0.25379 -0.23610 -0.22593 -0.20791 + Beta occ. eigenvalues -- -0.17442 -0.14709 -0.09060 + Beta virt. eigenvalues -- 0.24508 0.24981 0.26021 0.32147 0.34952 + Beta virt. eigenvalues -- 0.35838 0.37332 0.39228 0.40201 0.41197 + Beta virt. eigenvalues -- 0.42001 0.46229 0.48795 0.50646 0.55576 + Beta virt. eigenvalues -- 0.56969 0.60847 0.62282 0.66523 0.71159 + Beta virt. eigenvalues -- 0.72695 0.74147 0.74810 0.77140 0.79368 + Beta virt. eigenvalues -- 0.79600 0.79803 0.80378 0.81311 0.82905 + Beta virt. eigenvalues -- 0.84656 0.87365 0.88162 0.92089 0.93264 + Beta virt. eigenvalues -- 0.96203 0.98737 1.01583 1.04494 1.06754 + Beta virt. eigenvalues -- 1.09394 1.10172 1.12043 1.12240 1.13268 + Beta virt. eigenvalues -- 1.15757 1.15906 1.16127 1.17427 1.18338 + Beta virt. eigenvalues -- 1.18410 1.20740 1.20940 1.22372 1.24756 + Beta virt. eigenvalues -- 1.25101 1.26189 1.29476 1.29970 1.32741 + Beta virt. eigenvalues -- 1.33619 1.37228 1.37962 1.41781 1.47676 + Beta virt. eigenvalues -- 1.55643 1.61119 1.71126 1.77340 1.80412 + Beta virt. eigenvalues -- 1.86458 1.90258 2.00859 2.16210 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 35.123526 0.179195 -0.037388 0.001893 0.000408 0.002357 + 2 C 0.179195 5.232582 0.445215 -0.045021 -0.035461 -0.036352 + 3 C -0.037388 0.445215 4.959642 0.549603 -0.042834 -0.036289 + 4 C 0.001893 -0.045021 0.549603 4.934445 0.410124 -0.012701 + 5 C 0.000408 -0.035461 -0.042834 0.410124 5.121913 0.414332 + 6 C 0.002357 -0.036352 -0.036289 -0.012701 0.414332 5.128098 + 7 C -0.038734 0.442954 -0.030450 -0.021671 -0.030832 0.528612 + 8 C -0.000030 0.000038 0.000893 0.001654 -0.070147 0.328196 + 9 C 0.000001 -0.000158 -0.000076 0.001968 -0.095222 -0.082261 + 10 C 0.000001 0.001136 -0.000131 0.003046 0.476004 -0.060745 + 11 H -0.000309 -0.029809 0.397724 -0.023152 0.003627 0.000194 + 12 H -0.000076 0.003410 -0.028823 0.399189 -0.026224 0.003661 + 13 H -0.000293 -0.026878 0.002760 0.000056 0.002987 -0.019846 + 14 H -0.000000 0.000186 -0.000021 -0.000115 0.003913 -0.032960 + 15 H -0.000000 0.000186 -0.000021 -0.000115 0.003913 -0.032960 + 16 H -0.000000 0.000002 0.000002 -0.000056 0.004765 0.003814 + 17 H -0.000000 -0.000014 0.000039 -0.003084 -0.025354 0.002775 + 7 8 9 10 11 12 + 1 Br -0.038734 -0.000030 0.000001 0.000001 -0.000309 -0.000076 + 2 C 0.442954 0.000038 -0.000158 0.001136 -0.029809 0.003410 + 3 C -0.030450 0.000893 -0.000076 -0.000131 0.397724 -0.028823 + 4 C -0.021671 0.001654 0.001968 0.003046 -0.023152 0.399189 + 5 C -0.030832 -0.070147 -0.095222 0.476004 0.003627 -0.026224 + 6 C 0.528612 0.328196 -0.082261 -0.060745 0.000194 0.003661 + 7 C 4.894967 0.008712 0.002645 0.001055 0.003015 -0.000023 + 8 C 0.008712 5.067443 0.384476 -0.088259 0.000006 -0.000115 + 9 C 0.002645 0.384476 5.228818 0.539956 0.000001 0.000096 + 10 C 0.001055 -0.088259 0.539956 4.932612 -0.000028 -0.005398 + 11 H 0.003015 0.000006 0.000001 -0.000028 0.519221 -0.005319 + 12 H -0.000023 -0.000115 0.000096 -0.005398 -0.005319 0.536663 + 13 H 0.392059 -0.005704 0.000065 -0.000125 -0.000092 0.000010 + 14 H -0.005330 0.375205 -0.043488 0.002606 -0.000000 0.000004 + 15 H -0.005330 0.375206 -0.043488 0.002606 -0.000000 0.000004 + 16 H -0.000049 -0.031193 0.402092 -0.025216 -0.000000 -0.000002 + 17 H -0.000052 0.005374 -0.024993 0.395191 0.000000 0.002066 + 13 14 15 16 17 + 1 Br -0.000293 -0.000000 -0.000000 -0.000000 -0.000000 + 2 C -0.026878 0.000186 0.000186 0.000002 -0.000014 + 3 C 0.002760 -0.000021 -0.000021 0.000002 0.000039 + 4 C 0.000056 -0.000115 -0.000115 -0.000056 -0.003084 + 5 C 0.002987 0.003913 0.003913 0.004765 -0.025354 + 6 C -0.019846 -0.032960 -0.032960 0.003814 0.002775 + 7 C 0.392059 -0.005330 -0.005330 -0.000049 -0.000052 + 8 C -0.005704 0.375205 0.375206 -0.031193 0.005374 + 9 C 0.000065 -0.043488 -0.043488 0.402092 -0.024993 + 10 C -0.000125 0.002606 0.002606 -0.025216 0.395191 + 11 H -0.000092 -0.000000 -0.000000 -0.000000 0.000000 + 12 H 0.000010 0.000004 0.000004 -0.000002 0.002066 + 13 H 0.515238 0.001022 0.001022 -0.000001 0.000002 + 14 H 0.001022 0.601446 -0.044883 -0.000389 -0.000155 + 15 H 0.001022 -0.044883 0.601444 -0.000389 -0.000155 + 16 H -0.000001 -0.000389 -0.000389 0.550083 -0.003914 + 17 H 0.000002 -0.000155 -0.000155 -0.003914 0.542594 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Br 0.011831 -0.017466 0.000827 0.000128 -0.000052 0.000152 + 2 C -0.017466 0.480539 -0.062408 -0.015838 0.010441 -0.018091 + 3 C 0.000827 -0.062408 -0.026841 0.046303 -0.010499 0.005740 + 4 C 0.000128 -0.015838 0.046303 0.125447 -0.080306 0.004139 + 5 C -0.000052 0.010441 -0.010499 -0.080306 0.340469 -0.082954 + 6 C 0.000152 -0.018091 0.005740 0.004139 -0.082954 0.140476 + 7 C 0.000800 -0.062179 0.000771 0.004926 -0.009898 0.046640 + 8 C -0.000000 0.000154 -0.000037 0.000145 0.001119 0.004181 + 9 C 0.000000 -0.000085 0.000035 0.001098 -0.037030 0.015472 + 10 C -0.000000 0.000180 -0.000292 -0.008706 0.094156 -0.012515 + 11 H 0.000130 -0.000507 0.001384 -0.000626 0.000057 -0.000011 + 12 H -0.000000 0.000079 -0.000768 0.001324 -0.000918 0.000054 + 13 H 0.000139 -0.000542 0.000031 -0.000008 0.000049 -0.000632 + 14 H -0.000001 0.000129 -0.000013 -0.000059 0.002139 -0.008551 + 15 H -0.000001 0.000129 -0.000013 -0.000059 0.002139 -0.008551 + 16 H -0.000000 0.000000 -0.000000 -0.000002 0.000018 0.000013 + 17 H -0.000000 0.000000 -0.000003 0.000132 -0.001084 0.000055 + 7 8 9 10 11 12 + 1 Br 0.000800 -0.000000 0.000000 -0.000000 0.000130 -0.000000 + 2 C -0.062179 0.000154 -0.000085 0.000180 -0.000507 0.000079 + 3 C 0.000771 -0.000037 0.000035 -0.000292 0.001384 -0.000768 + 4 C 0.004926 0.000145 0.001098 -0.008706 -0.000626 0.001324 + 5 C -0.009898 0.001119 -0.037030 0.094156 0.000057 -0.000918 + 6 C 0.046640 0.004181 0.015472 -0.012515 -0.000011 0.000054 + 7 C -0.015973 -0.001544 0.000714 -0.000637 0.000041 -0.000019 + 8 C -0.001544 -0.067739 -0.006030 -0.001422 -0.000000 0.000000 + 9 C 0.000714 -0.006030 0.637092 -0.120144 0.000000 0.000004 + 10 C -0.000637 -0.001422 -0.120144 0.002225 -0.000001 0.000230 + 11 H 0.000041 -0.000000 0.000000 -0.000001 0.000036 0.000109 + 12 H -0.000019 0.000000 0.000004 0.000230 0.000109 -0.005932 + 13 H 0.001475 0.000080 -0.000002 0.000000 0.000001 -0.000000 + 14 H -0.001235 0.004916 -0.016936 0.001738 0.000000 -0.000000 + 15 H -0.001235 0.004917 -0.016935 0.001738 0.000000 -0.000000 + 16 H 0.000000 -0.001166 0.000362 -0.001329 0.000000 0.000000 + 17 H 0.000000 -0.000023 -0.000444 0.001844 0.000000 -0.000016 + 13 14 15 16 17 + 1 Br 0.000139 -0.000001 -0.000001 -0.000000 -0.000000 + 2 C -0.000542 0.000129 0.000129 0.000000 0.000000 + 3 C 0.000031 -0.000013 -0.000013 -0.000000 -0.000003 + 4 C -0.000008 -0.000059 -0.000059 -0.000002 0.000132 + 5 C 0.000049 0.002139 0.002139 0.000018 -0.001084 + 6 C -0.000632 -0.008551 -0.008551 0.000013 0.000055 + 7 C 0.001475 -0.001235 -0.001235 0.000000 0.000000 + 8 C 0.000080 0.004916 0.004917 -0.001166 -0.000023 + 9 C -0.000002 -0.016936 -0.016935 0.000362 -0.000444 + 10 C 0.000000 0.001738 0.001738 -0.001329 0.001844 + 11 H 0.000001 0.000000 0.000000 0.000000 0.000000 + 12 H -0.000000 -0.000000 -0.000000 0.000000 -0.000016 + 13 H -0.000467 -0.000008 -0.000008 0.000000 0.000000 + 14 H -0.000008 0.065013 -0.016658 0.000108 -0.000000 + 15 H -0.000008 -0.016658 0.065011 0.000108 -0.000000 + 16 H 0.000000 0.000108 0.000108 -0.024835 0.000165 + 17 H 0.000000 -0.000000 -0.000000 0.000165 -0.001278 + Mulliken charges and spin densities: + 1 2 + 1 Br -0.230549 -0.003515 + 2 C -0.131213 0.314535 + 3 C -0.179846 -0.045783 + 4 C -0.196063 0.078039 + 5 C -0.115912 0.227847 + 6 C -0.097925 0.085616 + 7 C -0.141549 -0.037354 + 8 C -0.351755 -0.062449 + 9 C -0.270434 0.457171 + 10 C -0.174312 -0.042936 + 11 H 0.134920 0.000614 + 12 H 0.120875 -0.005853 + 13 H 0.137714 0.000108 + 14 H 0.142959 0.030584 + 15 H 0.142960 0.030583 + 16 H 0.100449 -0.026557 + 17 H 0.109680 -0.000651 + Sum of Mulliken charges = -1.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Br -0.230549 -0.003515 + 2 C -0.131213 0.314535 + 3 C -0.044925 -0.045169 + 4 C -0.075188 0.072186 + 5 C -0.115912 0.227847 + 6 C -0.097925 0.085616 + 7 C -0.003835 -0.037246 + 8 C -0.065836 -0.001281 + 9 C -0.169985 0.430614 + 10 C -0.064632 -0.043587 + Electronic spatial extent (au): = 2485.0137 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.1884 Y= -0.5212 Z= 0.0000 Tot= 4.2207 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -104.4205 YY= -74.9253 ZZ= -78.5438 + XY= -0.2615 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.4573 YY= 11.0379 ZZ= 7.4194 + XY= -0.2615 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 168.7596 YYY= -6.4388 ZZZ= 0.0000 XYY= 37.4928 + XXY= 3.5733 XXZ= 0.0001 XZZ= 40.6173 YZZ= -5.6286 + YYZ= 0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2757.5326 YYYY= -541.5092 ZZZZ= -91.0774 XXXY= -49.7027 + XXXZ= -0.0001 YYYX= -30.0472 YYYZ= 0.0001 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -506.6316 XXZZ= -458.5204 YYZZ= -112.6366 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.6890 + N-N= 6.810254101165D+02 E-N=-8.302986253974D+03 KE= 2.902246313882D+03 + There are a total of 386936 grid points. + ElSum from density= 96.9999900422 + ElSum from atomic densities= 96.0000595849 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.606100 17.577800 -0.105055 0.019830 -0.000000 + 2 C 3.134965 2.943676 0.047796 -0.012909 0.000000 + 3 C 3.056779 3.040999 0.013519 0.015501 -0.000000 + 4 C 3.088367 3.013976 -0.028841 0.017062 0.000000 + 5 C 3.120182 2.962712 0.016152 0.001462 0.000000 + 6 C 3.059290 2.983945 -0.051259 -0.030791 0.000000 + 7 C 3.057519 3.036255 0.008311 -0.028208 0.000000 + 8 C 3.043065 3.022239 0.013847 0.017557 0.000000 + 9 C 3.225469 2.937696 0.024057 -0.070587 0.000001 + 10 C 3.088944 3.040413 -0.003245 0.060967 -0.000000 + 11 H 0.494424 0.493347 0.084730 0.115897 0.000000 + 12 H 0.497413 0.492565 -0.045190 0.134343 0.000000 + 13 H 0.492567 0.491652 0.033057 -0.139193 0.000000 + 14 H 0.511859 0.486404 -0.002373 -0.075260 0.098446 + 15 H 0.511859 0.486405 -0.002374 -0.075261 -0.098446 + 16 H 0.513356 0.494582 -0.134753 -0.041379 -0.000000 + 17 H 0.497837 0.495328 -0.080764 0.116821 0.000000 + Tot 48.999995 47.999995 -0.212386 0.025852 0.000002 + + Dip from Atomic Chgs 1.860195 -0.230903 0.000001 + Total Dipole 1.647809 -0.205051 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.183900 0.028300 -0.105055 0.019830 -0.000000 -0.169141 + 2 C -0.078641 0.191289 0.047796 -0.012909 0.000000 -0.099729 + 3 C -0.097779 0.015780 0.013519 0.015501 -0.000000 -0.151024 + 4 C -0.102343 0.074390 -0.028841 0.017062 0.000000 -0.154408 + 5 C -0.082894 0.157470 0.016152 0.001462 0.000000 -0.090024 + 6 C -0.043235 0.075344 -0.051259 -0.030791 0.000000 -0.053672 + 7 C -0.093774 0.021264 0.008311 -0.028208 0.000000 -0.144333 + 8 C -0.065304 0.020826 0.013847 0.017557 0.000000 -0.161520 + 9 C -0.163165 0.287774 0.024057 -0.070587 0.000001 -0.221399 + 10 C -0.129357 0.048530 -0.003245 0.060967 -0.000000 -0.182244 + 11 H 0.012230 0.001077 0.084730 0.115897 0.000000 0.068830 + 12 H 0.010021 0.004848 -0.045190 0.134343 0.000000 0.065849 + 13 H 0.015781 0.000916 0.033057 -0.139193 0.000000 0.072621 + 14 H 0.001737 0.025455 -0.002373 -0.075260 0.098446 0.055828 + 15 H 0.001737 0.025454 -0.002374 -0.075261 -0.098446 0.055829 + 16 H -0.007939 0.018774 -0.134753 -0.041379 -0.000000 0.046606 + 17 H 0.006835 0.002509 -0.080764 0.116821 0.000000 0.061943 + Tot -0.999990 1.000000 -0.212386 0.025852 0.000002 -0.999990 + Hirshfeld charges and spin densities with hydrogens summed into heavy atoms: + Q-H S-H Q-CM5 + 1 Br -0.183900 0.028300 -0.169141 + 2 C -0.078641 0.191289 -0.099729 + 3 C -0.085549 0.016857 -0.082195 + 4 C -0.092321 0.079238 -0.088560 + 5 C -0.082894 0.157470 -0.090024 + 6 C -0.043235 0.075344 -0.053672 + 7 C -0.077993 0.022180 -0.071712 + 8 C -0.061831 0.071734 -0.049863 + 9 C -0.171104 0.306548 -0.174794 + 10 C -0.122522 0.051039 -0.120301 + + EQQ= 0.883801045104E-01 EQD=-0.409856450406E-01 EDD= 0.151340503578E-02 + EQQ+QD+DD= 0.489078645056E-01 + + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Br(79) -0.00212 -2.37873 -0.84879 -0.79346 + 2 C(13) 0.03503 39.38492 14.05352 13.13740 + 3 C(13) -0.00896 -10.06763 -3.59238 -3.35820 + 4 C(13) 0.00452 5.08623 1.81489 1.69658 + 5 C(13) 0.01835 20.62656 7.36007 6.88028 + 6 C(13) 0.00636 7.14921 2.55102 2.38472 + 7 C(13) -0.00842 -9.46368 -3.37688 -3.15674 + 8 C(13) -0.01569 -17.63803 -6.29369 -5.88341 + 9 C(13) 0.04428 49.78022 17.76282 16.60489 + 10 C(13) -0.01195 -13.43920 -4.79544 -4.48283 + 11 H(1) 0.00012 0.51757 0.18468 0.17264 + 12 H(1) -0.00123 -5.49023 -1.95905 -1.83134 + 13 H(1) 0.00000 0.00083 0.00030 0.00028 + 14 H(1) 0.01330 59.46328 21.21798 19.83482 + 15 H(1) 0.01330 59.46224 21.21761 19.83447 + 16 H(1) -0.00525 -23.47759 -8.37739 -7.83128 + 17 H(1) -0.00017 -0.75254 -0.26853 -0.25102 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.203472 -0.017985 0.221457 + 2 Atom -0.151644 -0.166860 0.318505 + 3 Atom 0.007711 0.009418 -0.017129 + 4 Atom -0.043801 -0.043625 0.087427 + 5 Atom -0.109530 -0.119368 0.228898 + 6 Atom -0.043894 -0.051039 0.094933 + 7 Atom 0.005493 -0.000743 -0.004750 + 8 Atom 0.003045 0.002668 -0.005713 + 9 Atom -0.206666 -0.217941 0.424607 + 10 Atom -0.003840 0.001800 0.002040 + 11 Atom 0.001216 0.002146 -0.003361 + 12 Atom -0.005851 0.009426 -0.003576 + 13 Atom 0.000770 0.003140 -0.003909 + 14 Atom 0.000413 0.004009 -0.004423 + 15 Atom 0.000413 0.004009 -0.004423 + 16 Atom 0.030992 -0.027718 -0.003274 + 17 Atom 0.002086 0.002408 -0.004494 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.039489 0.000001 -0.000000 + 2 Atom -0.002279 -0.000000 -0.000000 + 3 Atom -0.003405 -0.000000 0.000000 + 4 Atom 0.003386 0.000000 0.000000 + 5 Atom 0.002034 0.000001 -0.000000 + 6 Atom -0.001197 -0.000000 -0.000000 + 7 Atom 0.002940 -0.000000 -0.000000 + 8 Atom -0.001800 0.000000 0.000000 + 9 Atom 0.001410 -0.000002 -0.000001 + 10 Atom 0.005153 0.000000 0.000000 + 11 Atom 0.001557 -0.000000 0.000000 + 12 Atom -0.003235 -0.000000 0.000000 + 13 Atom -0.001315 -0.000000 -0.000000 + 14 Atom -0.002932 0.001521 -0.002321 + 15 Atom -0.002932 -0.001520 0.002321 + 16 Atom 0.017367 -0.000000 -0.000000 + 17 Atom -0.004448 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.2115 -28.374 -10.125 -9.465 0.9798 -0.1999 -0.0000 + 1 Br(79) Bbb -0.0099 -1.332 -0.475 -0.444 0.1999 0.9798 0.0000 + Bcc 0.2215 29.706 10.600 9.909 0.0000 -0.0000 1.0000 + + Baa -0.1672 -22.436 -8.006 -7.484 0.1450 0.9894 0.0000 + 2 C(13) Bbb -0.1513 -20.304 -7.245 -6.773 0.9894 -0.1450 0.0000 + Bcc 0.3185 42.740 15.251 14.257 -0.0000 -0.0000 1.0000 + + Baa -0.0171 -2.299 -0.820 -0.767 0.0000 -0.0000 1.0000 + 3 C(13) Bbb 0.0051 0.678 0.242 0.226 0.7884 0.6152 -0.0000 + Bcc 0.0121 1.620 0.578 0.540 -0.6152 0.7884 0.0000 + + Baa -0.0471 -6.320 -2.255 -2.108 0.7162 -0.6979 -0.0000 + 4 C(13) Bbb -0.0403 -5.411 -1.931 -1.805 0.6979 0.7162 -0.0000 + Bcc 0.0874 11.732 4.186 3.913 0.0000 0.0000 1.0000 + + Baa -0.1198 -16.072 -5.735 -5.361 -0.1948 0.9809 0.0000 + 5 C(13) Bbb -0.1091 -14.644 -5.225 -4.885 0.9809 0.1948 -0.0000 + Bcc 0.2289 30.716 10.960 10.246 0.0000 -0.0000 1.0000 + + Baa -0.0512 -6.875 -2.453 -2.293 0.1609 0.9870 0.0000 + 6 C(13) Bbb -0.0437 -5.864 -2.092 -1.956 0.9870 -0.1609 0.0000 + Bcc 0.0949 12.739 4.546 4.249 -0.0000 -0.0000 1.0000 + + Baa -0.0047 -0.637 -0.227 -0.213 -0.0000 0.0000 1.0000 + 7 C(13) Bbb -0.0019 -0.256 -0.091 -0.086 -0.3690 0.9294 -0.0000 + Bcc 0.0067 0.894 0.319 0.298 0.9294 0.3690 -0.0000 + + Baa -0.0057 -0.767 -0.274 -0.256 -0.0000 -0.0000 1.0000 + 8 C(13) Bbb 0.0010 0.140 0.050 0.047 0.6693 0.7430 0.0000 + Bcc 0.0047 0.626 0.223 0.209 0.7430 -0.6693 0.0000 + + Baa -0.2181 -29.269 -10.444 -9.763 -0.1222 0.9925 0.0000 + 9 C(13) Bbb -0.2065 -27.709 -9.887 -9.243 0.9925 0.1222 0.0000 + Bcc 0.4246 56.978 20.331 19.006 -0.0000 -0.0000 1.0000 + + Baa -0.0069 -0.925 -0.330 -0.309 0.8603 -0.5099 -0.0000 + 10 C(13) Bbb 0.0020 0.274 0.098 0.091 -0.0001 -0.0002 1.0000 + Bcc 0.0049 0.651 0.232 0.217 0.5099 0.8603 0.0002 + + Baa -0.0034 -1.793 -0.640 -0.598 0.0000 -0.0000 1.0000 + 11 H(1) Bbb 0.0001 0.030 0.011 0.010 0.8019 -0.5974 -0.0000 + Bcc 0.0033 1.763 0.629 0.588 0.5974 0.8019 0.0000 + + Baa -0.0065 -3.472 -1.239 -1.158 0.9800 0.1990 -0.0000 + 12 H(1) Bbb -0.0036 -1.908 -0.681 -0.636 0.0000 -0.0000 1.0000 + Bcc 0.0101 5.380 1.920 1.795 -0.1990 0.9800 0.0000 + + Baa -0.0039 -2.086 -0.744 -0.696 0.0000 0.0000 1.0000 + 13 H(1) Bbb 0.0002 0.098 0.035 0.033 0.9136 0.4067 -0.0000 + Bcc 0.0037 1.988 0.709 0.663 -0.4067 0.9136 0.0000 + + Baa -0.0051 -2.744 -0.979 -0.915 -0.1628 0.1933 0.9675 + 14 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.8628 0.5036 0.0446 + Bcc 0.0064 3.394 1.211 1.132 -0.4787 0.8420 -0.2487 + + Baa -0.0051 -2.744 -0.979 -0.915 0.1628 -0.1932 0.9675 + 15 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.8628 0.5036 -0.0446 + Bcc 0.0064 3.394 1.211 1.132 -0.4787 0.8420 0.2487 + + Baa -0.0325 -17.325 -6.182 -5.779 -0.2640 0.9645 0.0000 + 16 H(1) Bbb -0.0033 -1.747 -0.623 -0.583 0.0000 -0.0000 1.0000 + Bcc 0.0357 19.072 6.805 6.362 0.9645 0.2640 -0.0000 + + Baa -0.0045 -2.398 -0.856 -0.800 -0.0000 -0.0000 1.0000 + 17 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 0.7198 0.6942 0.0000 + Bcc 0.0067 3.574 1.275 1.192 -0.6942 0.7198 0.0000 + + + --------------------------------------------------------------------------------- + + Running external command "gaunbo6 R" + input file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EIn" + output file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EOu" + message file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EMs" + fchk file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EFC" + mat. el file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 7503 length 7503 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 7503 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 14884 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 22509 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write BETA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14884 to matrix element file. + Write BETA MO COEFFICIENTS from file 10526 offset 0 length 14884 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write BETA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7503 to matrix element file. + Write BETA FOCK MATRIX from file 10538 offset 0 length 7503 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7503 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + Filename set to /home/rpaton/arbr500/midi/fukui/Gau-2437539 + + Job title: arbr37_wb97xd_redcreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Spin + ----------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 0.00000 + 2 Br 1 s Cor( 1s) 2.00000 0.00000 + 3 Br 1 s Cor( 2s) 1.99999 0.00000 + 4 Br 1 s Val( 4s) 1.86183 0.00031 + 5 Br 1 s Ryd( 5s) 0.00261 0.00009 + 6 Br 1 px Cor( 3p) 2.00000 0.00000 + 7 Br 1 px Cor( 2p) 1.99999 0.00000 + 8 Br 1 px Val( 4p) 1.24377 -0.01249 + 9 Br 1 px Ryd( 5p) 0.00298 0.00005 + 10 Br 1 py Cor( 3p) 2.00000 0.00000 + 11 Br 1 py Cor( 2p) 1.99999 0.00000 + 12 Br 1 py Val( 4p) 1.95374 -0.00045 + 13 Br 1 py Ryd( 5p) 0.00127 0.00001 + 14 Br 1 pz Cor( 3p) 2.00000 0.00000 + 15 Br 1 pz Cor( 2p) 2.00000 0.00000 + 16 Br 1 pz Val( 4p) 1.97251 0.01243 + 17 Br 1 pz Ryd( 5p) 0.00092 0.00032 + 18 Br 1 dxy Cor( 3d) 1.99965 0.00000 + 19 Br 1 dxy Ryd( 4d) 0.00115 -0.00002 + 20 Br 1 dxz Cor( 3d) 1.99989 0.00001 + 21 Br 1 dxz Ryd( 4d) 0.00422 0.00167 + 22 Br 1 dyz Cor( 3d) 1.99999 0.00000 + 23 Br 1 dyz Ryd( 4d) 0.00024 0.00007 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 0.00000 + 25 Br 1 dx2y2 Ryd( 4d) 0.00399 -0.00005 + 26 Br 1 dz2 Cor( 3d) 1.99980 0.00000 + 27 Br 1 dz2 Ryd( 4d) 0.00152 0.00000 + + 28 C 2 s Cor( 1s) 1.99989 0.00000 + 29 C 2 s Val( 2s) 0.90747 0.01174 + 30 C 2 s Ryd( 3s) 0.00053 0.00000 + 31 C 2 px Val( 2p) 0.93070 0.00892 + 32 C 2 px Ryd( 3p) 0.00567 -0.00001 + 33 C 2 py Val( 2p) 1.10648 0.00558 + 34 C 2 py Ryd( 3p) 0.00640 0.00000 + 35 C 2 pz Val( 2p) 1.28372 0.24136 + 36 C 2 pz Ryd( 3p) 0.00140 0.00084 + + 37 C 3 s Cor( 1s) 1.99986 0.00000 + 38 C 3 s Val( 2s) 0.93383 -0.00266 + 39 C 3 s Ryd( 3s) 0.00080 0.00002 + 40 C 3 px Val( 2p) 1.13856 -0.00262 + 41 C 3 px Ryd( 3p) 0.00576 0.00006 + 42 C 3 py Val( 2p) 1.14078 -0.00441 + 43 C 3 py Ryd( 3p) 0.00474 0.00001 + 44 C 3 pz Val( 2p) 1.06100 -0.00936 + 45 C 3 pz Ryd( 3p) 0.00125 0.00075 + + 46 C 4 s Cor( 1s) 1.99984 0.00000 + 47 C 4 s Val( 2s) 0.92116 0.00188 + 48 C 4 s Ryd( 3s) 0.00064 0.00000 + 49 C 4 px Val( 2p) 1.07805 -0.00013 + 50 C 4 px Ryd( 3p) 0.00486 0.00001 + 51 C 4 py Val( 2p) 1.17857 0.00042 + 52 C 4 py Ryd( 3p) 0.00489 0.00001 + 53 C 4 pz Val( 2p) 1.09574 0.07410 + 54 C 4 pz Ryd( 3p) 0.00127 0.00075 + + 55 C 5 s Cor( 1s) 1.99990 0.00000 + 56 C 5 s Val( 2s) 0.83551 0.00626 + 57 C 5 s Ryd( 3s) 0.00103 0.00005 + 58 C 5 px Val( 2p) 1.09085 0.00294 + 59 C 5 px Ryd( 3p) 0.00461 0.00005 + 60 C 5 py Val( 2p) 1.09276 0.00200 + 61 C 5 py Ryd( 3p) 0.00555 0.00000 + 62 C 5 pz Val( 2p) 1.11585 0.18477 + 63 C 5 pz Ryd( 3p) 0.00113 0.00098 + + 64 C 6 s Cor( 1s) 1.99991 0.00000 + 65 C 6 s Val( 2s) 0.83683 0.00240 + 66 C 6 s Ryd( 3s) 0.00104 -0.00002 + 67 C 6 px Val( 2p) 1.08325 0.00180 + 68 C 6 px Ryd( 3p) 0.00456 0.00004 + 69 C 6 py Val( 2p) 1.06893 -0.00038 + 70 C 6 py Ryd( 3p) 0.00419 -0.00002 + 71 C 6 pz Val( 2p) 1.04991 0.07918 + 72 C 6 pz Ryd( 3p) 0.00148 0.00051 + + 73 C 7 s Cor( 1s) 1.99984 0.00000 + 74 C 7 s Val( 2s) 0.92319 -0.00241 + 75 C 7 s Ryd( 3s) 0.00097 0.00002 + 76 C 7 px Val( 2p) 1.09629 -0.00443 + 77 C 7 px Ryd( 3p) 0.00598 0.00005 + 78 C 7 py Val( 2p) 1.18444 -0.00253 + 79 C 7 py Ryd( 3p) 0.00503 0.00003 + 80 C 7 pz Val( 2p) 1.05628 -0.00286 + 81 C 7 pz Ryd( 3p) 0.00093 0.00051 + + 82 C 8 s Cor( 1s) 1.99976 0.00000 + 83 C 8 s Val( 2s) 1.02894 -0.00463 + 84 C 8 s Ryd( 3s) 0.00041 0.00000 + 85 C 8 px Val( 2p) 1.07173 -0.00925 + 86 C 8 px Ryd( 3p) 0.00187 0.00002 + 87 C 8 py Val( 2p) 1.17622 -0.00774 + 88 C 8 py Ryd( 3p) 0.00200 0.00001 + 89 C 8 pz Val( 2p) 1.23252 -0.00904 + 90 C 8 pz Ryd( 3p) 0.00027 0.00003 + + 91 C 9 s Cor( 1s) 1.99988 0.00000 + 92 C 9 s Val( 2s) 0.93710 0.01567 + 93 C 9 s Ryd( 3s) 0.00060 0.00003 + 94 C 9 px Val( 2p) 1.13282 0.00948 + 95 C 9 px Ryd( 3p) 0.00290 0.00003 + 96 C 9 py Val( 2p) 1.05614 0.00868 + 97 C 9 py Ryd( 3p) 0.00451 0.00000 + 98 C 9 pz Val( 2p) 1.23396 0.35849 + 99 C 9 pz Ryd( 3p) 0.00318 0.00197 + + 100 C 10 s Cor( 1s) 1.99985 0.00000 + 101 C 10 s Val( 2s) 0.94001 -0.00335 + 102 C 10 s Ryd( 3s) 0.00048 0.00004 + 103 C 10 px Val( 2p) 1.07850 -0.00616 + 104 C 10 px Ryd( 3p) 0.00411 0.00007 + 105 C 10 py Val( 2p) 1.17426 -0.00418 + 106 C 10 py Ryd( 3p) 0.00467 0.00003 + 107 C 10 pz Val( 2p) 1.11053 0.00840 + 108 C 10 pz Ryd( 3p) 0.00148 0.00088 + + 109 H 11 s Val( 1s) 0.77318 0.00042 + 110 H 11 s Ryd( 2s) 0.00129 0.00000 + + 111 H 12 s Val( 1s) 0.78400 -0.00299 + 112 H 12 s Ryd( 2s) 0.00094 -0.00001 + + 113 H 13 s Val( 1s) 0.77138 0.00012 + 114 H 13 s Ryd( 2s) 0.00133 0.00000 + + 115 H 14 s Val( 1s) 0.76978 0.02815 + 116 H 14 s Ryd( 2s) 0.00231 0.00106 + + 117 H 15 s Val( 1s) 0.76978 0.02815 + 118 H 15 s Ryd( 2s) 0.00231 0.00106 + + 119 H 16 s Val( 1s) 0.80041 -0.01336 + 120 H 16 s Ryd( 2s) 0.00070 -0.00001 + + 121 H 17 s Val( 1s) 0.78949 -0.00019 + 122 H 17 s Ryd( 2s) 0.00075 0.00000 + + + Summary of Natural Population Analysis: + + Natural Population Natural + Natural --------------------------------------------- Spin + Atom No Charge Core Valence Rydberg Total Density + ------------------------------------------------------------------------------- + Br 1 -0.04953 27.99877 7.03185 0.01890 35.04953 0.00194 + C 2 -0.24227 1.99989 4.22838 0.01400 6.24227 0.26842 + C 3 -0.28658 1.99986 4.27417 0.01254 6.28658 -0.01822 + C 4 -0.28502 1.99984 4.27353 0.01166 6.28502 0.07703 + C 5 -0.14720 1.99990 4.13497 0.01233 6.14720 0.19705 + C 6 -0.05009 1.99991 4.03891 0.01126 6.05009 0.08351 + C 7 -0.27295 1.99984 4.26020 0.01291 6.27295 -0.01163 + C 8 -0.51372 1.99976 4.50941 0.00456 6.51372 -0.03060 + C 9 -0.37109 1.99988 4.36002 0.01118 6.37109 0.39436 + C 10 -0.31389 1.99985 4.30330 0.01075 6.31389 -0.00427 + H 11 0.22553 0.00000 0.77318 0.00129 0.77447 0.00042 + H 12 0.21506 0.00000 0.78400 0.00094 0.78494 -0.00299 + H 13 0.22729 0.00000 0.77138 0.00133 0.77271 0.00011 + H 14 0.22791 0.00000 0.76978 0.00231 0.77209 0.02921 + H 15 0.22791 0.00000 0.76978 0.00231 0.77209 0.02921 + H 16 0.19889 0.00000 0.80041 0.00070 0.80111 -0.01336 + H 17 0.20975 0.00000 0.78949 0.00075 0.79025 -0.00020 + =============================================================================== + * Total * -1.00000 45.99751 50.87277 0.12973 97.00000 1.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99751 ( 99.9946% of 46) + Valence 50.87277 ( 99.7505% of 51) + Natural Minimal Basis 96.87027 ( 99.8663% of 97) + Natural Rydberg Basis 0.12973 ( 0.1337% of 97) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.17)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.91)2p( 3.32)3p( 0.01) + C 3 [core]2s( 0.93)2p( 3.34)3p( 0.01) + C 4 [core]2s( 0.92)2p( 3.35)3p( 0.01) + C 5 [core]2s( 0.84)2p( 3.30)3p( 0.01) + C 6 [core]2s( 0.84)2p( 3.20)3p( 0.01) + C 7 [core]2s( 0.92)2p( 3.34)3p( 0.01) + C 8 [core]2s( 1.03)2p( 3.48) + C 9 [core]2s( 0.94)2p( 3.42)3p( 0.01) + C 10 [core]2s( 0.94)2p( 3.36)3p( 0.01) + H 11 1s( 0.77) + H 12 1s( 0.78) + H 13 1s( 0.77) + H 14 1s( 0.77) + H 15 1s( 0.77) + H 16 1s( 0.80) + H 17 1s( 0.79) + + + *************************************************** + ******* Alpha spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 1.00000 -21.80141 + 2 Br 1 s Cor( 1s) 1.00000 -449.88738 + 3 Br 1 s Cor( 2s) 1.00000 -79.44863 + 4 Br 1 s Val( 4s) 0.93107 -0.61142 + 5 Br 1 s Ryd( 5s) 0.00135 0.99712 + 6 Br 1 px Cor( 3p) 1.00000 -6.92032 + 7 Br 1 px Cor( 2p) 0.99999 -55.60146 + 8 Br 1 px Val( 4p) 0.61564 -0.09334 + 9 Br 1 px Ryd( 5p) 0.00152 0.88170 + 10 Br 1 py Cor( 3p) 1.00000 -6.90905 + 11 Br 1 py Cor( 2p) 1.00000 -55.59868 + 12 Br 1 py Val( 4p) 0.97665 -0.20548 + 13 Br 1 py Ryd( 5p) 0.00064 0.91109 + 14 Br 1 pz Cor( 3p) 1.00000 -6.90814 + 15 Br 1 pz Cor( 2p) 1.00000 -55.59844 + 16 Br 1 pz Val( 4p) 0.99247 -0.20917 + 17 Br 1 pz Ryd( 5p) 0.00062 0.87657 + 18 Br 1 dxy Cor( 3d) 0.99983 -2.61162 + 19 Br 1 dxy Ryd( 4d) 0.00056 1.08839 + 20 Br 1 dxz Cor( 3d) 0.99995 -2.61096 + 21 Br 1 dxz Ryd( 4d) 0.00294 0.87320 + 22 Br 1 dyz Cor( 3d) 1.00000 -2.60209 + 23 Br 1 dyz Ryd( 4d) 0.00015 0.80279 + 24 Br 1 dx2y2 Cor( 3d) 0.99973 -2.61180 + 25 Br 1 dx2y2 Ryd( 4d) 0.00197 1.14989 + 26 Br 1 dz2 Cor( 3d) 0.99990 -2.60487 + 27 Br 1 dz2 Ryd( 4d) 0.00076 0.91856 + + 28 C 2 s Cor( 1s) 0.99995 -10.08584 + 29 C 2 s Val( 2s) 0.45961 0.05214 + 30 C 2 s Ryd( 3s) 0.00026 0.89224 + 31 C 2 px Val( 2p) 0.46981 0.07642 + 32 C 2 px Ryd( 3p) 0.00283 1.53876 + 33 C 2 py Val( 2p) 0.55603 0.12465 + 34 C 2 py Ryd( 3p) 0.00320 1.29635 + 35 C 2 pz Val( 2p) 0.76254 -0.03181 + 36 C 2 pz Ryd( 3p) 0.00112 1.12869 + + 37 C 3 s Cor( 1s) 0.99993 -10.06039 + 38 C 3 s Val( 2s) 0.46558 0.11031 + 39 C 3 s Ryd( 3s) 0.00041 0.90664 + 40 C 3 px Val( 2p) 0.56797 0.13755 + 41 C 3 px Ryd( 3p) 0.00291 1.34367 + 42 C 3 py Val( 2p) 0.56818 0.12654 + 43 C 3 py Ryd( 3p) 0.00237 1.38514 + 44 C 3 pz Val( 2p) 0.52582 0.05512 + 45 C 3 pz Ryd( 3p) 0.00100 1.11099 + + 46 C 4 s Cor( 1s) 0.99992 -10.04840 + 47 C 4 s Val( 2s) 0.46152 0.13123 + 48 C 4 s Ryd( 3s) 0.00032 0.91197 + 49 C 4 px Val( 2p) 0.53896 0.16951 + 50 C 4 px Ryd( 3p) 0.00243 1.23506 + 51 C 4 py Val( 2p) 0.58950 0.12949 + 52 C 4 py Ryd( 3p) 0.00245 1.53538 + 53 C 4 pz Val( 2p) 0.58492 0.04631 + 54 C 4 pz Ryd( 3p) 0.00101 1.11802 + + 55 C 5 s Cor( 1s) 0.99995 -10.03239 + 56 C 5 s Val( 2s) 0.42089 0.18550 + 57 C 5 s Ryd( 3s) 0.00054 0.93525 + 58 C 5 px Val( 2p) 0.54690 0.16743 + 59 C 5 px Ryd( 3p) 0.00233 1.71088 + 60 C 5 py Val( 2p) 0.54738 0.17316 + 61 C 5 py Ryd( 3p) 0.00278 1.60994 + 62 C 5 pz Val( 2p) 0.65031 0.04679 + 63 C 5 pz Ryd( 3p) 0.00106 1.19424 + + 64 C 6 s Cor( 1s) 0.99995 -10.04952 + 65 C 6 s Val( 2s) 0.41961 0.16787 + 66 C 6 s Ryd( 3s) 0.00051 0.93171 + 67 C 6 px Val( 2p) 0.54252 0.16886 + 68 C 6 px Ryd( 3p) 0.00230 1.68317 + 69 C 6 py Val( 2p) 0.53427 0.15975 + 70 C 6 py Ryd( 3p) 0.00208 1.52467 + 71 C 6 pz Val( 2p) 0.56455 0.06109 + 72 C 6 pz Ryd( 3p) 0.00099 1.19104 + + 73 C 7 s Cor( 1s) 0.99992 -10.05946 + 74 C 7 s Val( 2s) 0.46039 0.12820 + 75 C 7 s Ryd( 3s) 0.00050 0.90002 + 76 C 7 px Val( 2p) 0.54593 0.15772 + 77 C 7 px Ryd( 3p) 0.00302 1.19626 + 78 C 7 py Val( 2p) 0.59095 0.11225 + 79 C 7 py Ryd( 3p) 0.00253 1.52017 + 80 C 7 pz Val( 2p) 0.52671 0.05684 + 81 C 7 pz Ryd( 3p) 0.00072 1.11580 + + 82 C 8 s Cor( 1s) 0.99988 -10.06579 + 83 C 8 s Val( 2s) 0.51215 0.02390 + 84 C 8 s Ryd( 3s) 0.00021 1.35700 + 85 C 8 px Val( 2p) 0.53124 0.10148 + 86 C 8 px Ryd( 3p) 0.00095 1.13435 + 87 C 8 py Val( 2p) 0.58424 0.08363 + 88 C 8 py Ryd( 3p) 0.00101 1.14302 + 89 C 8 pz Val( 2p) 0.61174 0.06545 + 90 C 8 pz Ryd( 3p) 0.00015 1.25709 + + 91 C 9 s Cor( 1s) 0.99994 -10.02229 + 92 C 9 s Val( 2s) 0.47638 0.09608 + 93 C 9 s Ryd( 3s) 0.00031 0.91290 + 94 C 9 px Val( 2p) 0.57115 0.14247 + 95 C 9 px Ryd( 3p) 0.00146 1.52578 + 96 C 9 py Val( 2p) 0.53241 0.16327 + 97 C 9 py Ryd( 3p) 0.00225 1.16595 + 98 C 9 pz Val( 2p) 0.79623 -0.00934 + 99 C 9 pz Ryd( 3p) 0.00257 1.11363 + + 100 C 10 s Cor( 1s) 0.99992 -10.03417 + 101 C 10 s Val( 2s) 0.46833 0.13064 + 102 C 10 s Ryd( 3s) 0.00026 0.90828 + 103 C 10 px Val( 2p) 0.53617 0.16694 + 104 C 10 px Ryd( 3p) 0.00209 1.29044 + 105 C 10 py Val( 2p) 0.58504 0.14425 + 106 C 10 py Ryd( 3p) 0.00235 1.43417 + 107 C 10 pz Val( 2p) 0.55947 0.06678 + 108 C 10 pz Ryd( 3p) 0.00118 1.12180 + + 109 H 11 s Val( 1s) 0.38680 0.28218 + 110 H 11 s Ryd( 2s) 0.00065 0.77446 + + 111 H 12 s Val( 1s) 0.39051 0.28338 + 112 H 12 s Ryd( 2s) 0.00047 0.78518 + + 113 H 13 s Val( 1s) 0.38575 0.28262 + 114 H 13 s Ryd( 2s) 0.00067 0.78251 + + 115 H 14 s Val( 1s) 0.39896 0.25844 + 116 H 14 s Ryd( 2s) 0.00169 0.77711 + + 117 H 15 s Val( 1s) 0.39896 0.25844 + 118 H 15 s Ryd( 2s) 0.00169 0.77711 + + 119 H 16 s Val( 1s) 0.39353 0.28941 + 120 H 16 s Ryd( 2s) 0.00035 0.77894 + + 121 H 17 s Val( 1s) 0.39465 0.28975 + 122 H 17 s Ryd( 2s) 0.00038 0.77764 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 -0.02573 13.99939 3.51583 0.01051 17.52573 + C 2 -0.25535 0.99995 2.24799 0.00741 3.25535 + C 3 -0.13418 0.99993 2.12755 0.00669 3.13418 + C 4 -0.18103 0.99992 2.17490 0.00621 3.18103 + C 5 -0.17213 0.99995 2.16547 0.00670 3.17213 + C 6 -0.06680 0.99995 2.06096 0.00588 3.06680 + C 7 -0.13066 0.99992 2.12398 0.00676 3.13066 + C 8 -0.24156 0.99988 2.23937 0.00231 3.24156 + C 9 -0.38272 0.99994 2.37617 0.00661 3.38272 + C 10 -0.15481 0.99992 2.14901 0.00588 3.15481 + H 11 0.11255 0.00000 0.38680 0.00065 0.38745 + H 12 0.10903 0.00000 0.39051 0.00047 0.39097 + H 13 0.11359 0.00000 0.38575 0.00067 0.38641 + H 14 0.09935 0.00000 0.39896 0.00169 0.40065 + H 15 0.09935 0.00000 0.39896 0.00169 0.40065 + H 16 0.10613 0.00000 0.39353 0.00035 0.39387 + H 17 0.10497 0.00000 0.39465 0.00038 0.39503 + ==================================================================== + * Total * -1.00000 22.99876 25.93040 0.07084 49.00000 + + Natural Population + --------------------------------------------------------- + Core 22.99876 ( 99.9946% of 23) + Valence 25.93040 ( 99.7323% of 26) + Natural Minimal Basis 48.92916 ( 99.8554% of 49) + Natural Rydberg Basis 0.07084 ( 0.1446% of 49) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 0.93)4p( 2.58)4d( 0.01) + C 2 [core]2s( 0.46)2p( 1.79)3p( 0.01) + C 3 [core]2s( 0.47)2p( 1.66)3p( 0.01) + C 4 [core]2s( 0.46)2p( 1.71)3p( 0.01) + C 5 [core]2s( 0.42)2p( 1.74)3p( 0.01) + C 6 [core]2s( 0.42)2p( 1.64)3p( 0.01) + C 7 [core]2s( 0.46)2p( 1.66)3p( 0.01) + C 8 [core]2s( 0.51)2p( 1.73) + C 9 [core]2s( 0.48)2p( 1.90)3p( 0.01) + C 10 [core]2s( 0.47)2p( 1.68)3p( 0.01) + H 11 1s( 0.39) + H 12 1s( 0.39) + H 13 1s( 0.39) + H 14 1s( 0.40) + H 15 1s( 0.40) + H 16 1s( 0.39) + H 17 1s( 0.39) + + + NATURAL BOND ORBITAL ANALYSIS, alpha 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 48.10316 0.89684 23 21 0 5 2 3 + 2 2 0.94 48.10316 0.89684 23 21 0 5 2 3 + 3 2 0.90 48.10316 0.89684 23 21 0 5 2 3 + 4 2 0.89 48.10316 0.89684 23 21 0 5 2 3 + 5 2 0.83 48.10316 0.89684 23 21 0 5 2 3 + 6 2 0.80 47.87511 1.12489 23 23 0 3 1 3 + 7 2 0.79 48.21152 0.78848 23 21 0 5 1 3 + 8 2 0.78 48.21152 0.78848 23 21 0 5 1 3 + 9 2 0.76 48.21152 0.78848 23 21 0 5 0 3 + 10 2 0.79 48.21152 0.78848 23 21 0 5 1 3 + ---------------------------------------------------------------------------- + + Strongly delocalized structure accepted + + ------------------------------------------------------- + Core 22.99876 ( 99.995% of 23) + Valence Lewis 25.21276 ( 96.972% of 26) + ================== ============================= + Total Lewis 48.21152 ( 98.391% of 49) + ----------------------------------------------------- + Valence non-Lewis 0.73617 ( 1.502% of 49) + Rydberg non-Lewis 0.05231 ( 0.107% of 49) + ================== ============================= + Total non-Lewis 0.78848 ( 1.609% of 49) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (1.00000) CR ( 2)Br 1 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 + 3. (1.00000) CR ( 3)Br 1 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 + 4. (1.00000) CR ( 4)Br 1 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 + 5. (0.99999) CR ( 5)Br 1 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 + 6. (1.00000) CR ( 6)Br 1 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 + 7. (1.00000) CR ( 7)Br 1 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 + 8. (1.00000) CR ( 8)Br 1 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 + 9. (1.00000) CR ( 9)Br 1 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 + 10. (0.99983) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (0.99995) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (0.99973) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (0.99990) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (0.99995) 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 + 16. (0.99993) 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 + 17. (0.99992) 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 + 18. (0.99995) 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 + 19. (0.99995) 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 + 20. (0.99992) 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 + 21. (0.99988) 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 + 22. (0.99994) 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 + 23. (0.99992) 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 + 24. (0.99879) LP ( 1)Br 1 s( 85.40%)p 0.17( 14.60%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9241 -0.0105 + 0.0000 0.0000 0.3748 0.0106 0.0000 + 0.0000 -0.0730 -0.0022 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0019 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0043 + 0.0000 0.0015 + 25. (0.99268) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 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 0.0000 + 0.9999 -0.0145 0.0000 0.0000 0.0000 + 0.0002 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 26. (0.99265) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0032 0.0000 + 0.0000 0.0000 -0.1989 0.0030 0.0000 + 0.0000 -0.9799 0.0142 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0074 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0033 + 0.0000 0.0000 + 27. (0.76267) LP ( 1) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0132 + 28. (0.79719) LP ( 1) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9994 -0.0348 + 29. (0.99454) BD ( 1)Br 1- C 2 + ( 53.42%) 0.7309*Br 1 s( 14.76%)p 5.74( 84.71%)d 0.04( 0.53%) + 0.0000 0.0000 0.0000 0.3813 0.0471 + 0.0000 0.0000 -0.9004 -0.0487 0.0000 + 0.0000 0.1840 0.0100 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0248 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0578 + 0.0000 -0.0364 + ( 46.58%) 0.6825* C 2 s( 20.94%)p 3.78( 79.06%) + 0.0000 0.4575 -0.0086 0.8709 -0.0393 + -0.1750 0.0080 0.0000 0.0000 + 30. (0.98947) BD ( 1) C 2- C 3 + ( 50.88%) 0.7133* C 2 s( 39.57%)p 1.53( 60.43%) + 0.0000 0.6291 0.0033 -0.1786 0.0047 + 0.7559 0.0305 0.0000 0.0000 + ( 49.12%) 0.7009* C 3 s( 35.16%)p 1.84( 64.84%) + 0.0000 0.5928 0.0139 0.2767 0.0347 + -0.7553 -0.0119 0.0000 0.0000 + 31. (0.98886) BD ( 1) C 2- C 7 + ( 50.76%) 0.7125* C 2 s( 39.46%)p 1.53( 60.54%) + 0.0000 0.6282 0.0018 -0.4565 -0.0066 + -0.6294 -0.0291 0.0000 0.0000 + ( 49.24%) 0.7017* C 7 s( 34.89%)p 1.87( 65.11%) + 0.0000 0.5905 0.0128 0.5553 0.0374 + 0.5843 -0.0064 0.0000 0.0000 + 32. (0.98576) BD ( 1) C 3- C 4 + ( 50.40%) 0.7100* C 3 s( 36.27%)p 1.76( 63.73%) + 0.0000 0.6023 0.0038 -0.7752 -0.0139 + 0.1877 0.0302 0.0000 0.0000 + ( 49.60%) 0.7042* C 4 s( 35.26%)p 1.84( 64.74%) + 0.0000 0.5938 0.0051 0.7910 0.0270 + -0.1433 0.0226 0.0000 0.0000 + 33. (0.95759) BD ( 2) C 3- C 4 + ( 46.32%) 0.6806* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9997 -0.0256 + ( 53.68%) 0.7327* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0222 + 34. (0.99185) BD ( 1) C 3- H 11 + ( 61.36%) 0.7833* C 3 s( 28.60%)p 2.50( 71.40%) + 0.0000 0.5346 -0.0127 0.5668 -0.0154 + 0.6265 -0.0117 0.0000 0.0000 + ( 38.64%) 0.6216* H 11 s(100.00%) + 1.0000 0.0019 + 35. (0.98733) BD ( 1) C 4- C 5 + ( 49.17%) 0.7012* C 4 s( 35.96%)p 1.78( 64.04%) + 0.0000 0.5996 0.0098 -0.5534 -0.0341 + -0.5770 -0.0033 0.0000 0.0000 + ( 50.83%) 0.7129* C 5 s( 36.33%)p 1.75( 63.67%) + 0.0000 0.6027 0.0109 0.4911 -0.0119 + 0.6285 0.0195 0.0000 0.0000 + 36. (0.99177) BD ( 1) C 4- H 12 + ( 61.00%) 0.7810* C 4 s( 28.81%)p 2.47( 71.19%) + 0.0000 0.5366 -0.0115 -0.2568 0.0045 + 0.8035 -0.0170 0.0000 0.0000 + ( 39.00%) 0.6245* H 12 s(100.00%) + 1.0000 0.0025 + 37. (0.98184) BD ( 1) C 5- C 6 + ( 49.92%) 0.7066* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 0.5627 -0.0041 0.2970 0.0064 + -0.7713 -0.0075 0.0000 0.0000 + ( 50.08%) 0.7077* C 6 s( 32.63%)p 2.06( 67.37%) + 0.0000 0.5712 -0.0044 -0.2307 0.0004 + 0.7876 0.0111 0.0000 0.0000 + 38. (0.98573) BD ( 1) C 5- C 10 + ( 51.41%) 0.7170* C 5 s( 31.97%)p 2.13( 68.03%) + 0.0000 0.5653 -0.0091 -0.8186 0.0108 + 0.0971 0.0259 0.0000 0.0000 + ( 48.59%) 0.6970* C 10 s( 31.73%)p 2.15( 68.27%) + 0.0000 0.5633 -0.0039 0.8196 0.0132 + 0.1000 0.0276 0.0000 0.0000 + 39. (0.94482) BD ( 2) C 5- C 10 + ( 56.67%) 0.7528* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0163 + ( 43.33%) 0.6583* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9995 -0.0310 + 40. (0.98442) BD ( 1) C 6- C 7 + ( 50.40%) 0.7099* C 6 s( 36.90%)p 1.71( 63.10%) + 0.0000 0.6073 0.0103 0.7641 0.0023 + -0.2164 -0.0212 0.0000 0.0000 + ( 49.60%) 0.7043* C 7 s( 36.37%)p 1.75( 63.63%) + 0.0000 0.6031 0.0069 -0.7850 -0.0262 + 0.1379 -0.0188 0.0000 0.0000 + 41. (0.95070) BD ( 2) C 6- C 7 + ( 52.33%) 0.7234* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0086 + ( 47.67%) 0.6904* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0207 + 42. (0.98804) BD ( 1) C 6- C 8 + ( 49.87%) 0.7062* C 6 s( 30.45%)p 2.28( 69.55%) + 0.0000 0.5517 -0.0065 -0.6020 0.0277 + -0.5764 -0.0103 0.0000 0.0000 + ( 50.13%) 0.7080* C 8 s( 26.82%)p 2.73( 73.18%) + 0.0000 0.5178 0.0067 0.7181 0.0166 + 0.4646 -0.0028 0.0000 0.0000 + 43. (0.99143) BD ( 1) C 7- H 13 + ( 61.51%) 0.7843* C 7 s( 28.77%)p 2.48( 71.23%) + 0.0000 0.5363 -0.0130 0.2714 -0.0088 + -0.7988 0.0191 0.0000 0.0000 + ( 38.49%) 0.6204* H 13 s(100.00%) + 1.0000 0.0024 + 44. (0.99027) BD ( 1) C 8- C 9 + ( 51.94%) 0.7207* C 8 s( 26.55%)p 2.77( 73.45%) + 0.0000 0.5153 0.0026 -0.6953 -0.0143 + 0.5007 -0.0118 0.0000 0.0000 + ( 48.06%) 0.6932* C 9 s( 30.15%)p 2.32( 69.85%) + 0.0000 0.5490 -0.0086 0.5818 -0.0142 + -0.5989 -0.0324 0.0000 0.0000 + 45. (0.99234) BD ( 1) C 8- H 14 + ( 60.89%) 0.7803* C 8 s( 23.31%)p 3.29( 76.69%) + 0.0000 0.4828 -0.0025 -0.0140 -0.0017 + -0.5164 0.0009 0.7071 -0.0084 + ( 39.11%) 0.6254* H 14 s(100.00%) + 1.0000 0.0022 + 46. (0.99234) BD ( 1) C 8- H 15 + ( 60.89%) 0.7803* C 8 s( 23.31%)p 3.29( 76.69%) + 0.0000 0.4828 -0.0025 -0.0140 -0.0017 + -0.5164 0.0009 -0.7071 0.0084 + ( 39.11%) 0.6254* H 15 s(100.00%) + 1.0000 0.0022 + 47. (0.99169) BD ( 1) C 9- C 10 + ( 49.75%) 0.7053* C 9 s( 38.26%)p 1.61( 61.74%) + 0.0000 0.6184 0.0108 0.1995 -0.0181 + 0.7584 0.0461 0.0000 0.0000 + ( 50.25%) 0.7089* C 10 s( 37.38%)p 1.68( 62.62%) + 0.0000 0.6113 0.0127 -0.3313 -0.0414 + -0.7173 -0.0165 0.0000 0.0000 + 48. (0.99440) BD ( 1) C 9- H 16 + ( 60.78%) 0.7796* C 9 s( 31.58%)p 2.17( 68.42%) + 0.0000 0.5619 -0.0068 -0.7882 0.0086 + -0.2507 0.0012 0.0000 0.0000 + ( 39.22%) 0.6263* H 16 s(100.00%) + 1.0000 0.0047 + 49. (0.99359) BD ( 1) C 10- H 17 + ( 60.68%) 0.7790* C 10 s( 30.89%)p 2.24( 69.11%) + 0.0000 0.5558 -0.0060 -0.4657 0.0089 + 0.6884 -0.0126 0.0000 0.0000 + ( 39.32%) 0.6270* H 17 s(100.00%) + 1.0000 0.0018 + ---------------- non-Lewis ---------------------------------------------------- + 50. (0.01369) BD*( 1)Br 1- C 2 + ( 46.58%) 0.6825*Br 1 s( 14.76%)p 5.74( 84.71%)d 0.04( 0.53%) + 0.0000 0.0000 0.0000 -0.3813 -0.0471 + 0.0000 0.0000 0.9004 0.0487 0.0000 + 0.0000 -0.1840 -0.0100 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0248 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0578 + 0.0000 0.0364 + ( 53.42%) -0.7309* C 2 s( 20.94%)p 3.78( 79.06%) + 0.0000 -0.4575 0.0086 -0.8709 0.0393 + 0.1750 -0.0080 0.0000 0.0000 + 51. (0.01087) BD*( 1) C 2- C 3 + ( 49.12%) 0.7009* C 2 s( 39.57%)p 1.53( 60.43%) + 0.0000 0.6291 0.0033 -0.1786 0.0047 + 0.7559 0.0305 0.0000 0.0000 + ( 50.88%) -0.7133* C 3 s( 35.16%)p 1.84( 64.84%) + 0.0000 0.5928 0.0139 0.2767 0.0347 + -0.7553 -0.0119 0.0000 0.0000 + 52. (0.01081) BD*( 1) C 2- C 7 + ( 49.24%) 0.7017* C 2 s( 39.46%)p 1.53( 60.54%) + 0.0000 0.6282 0.0018 -0.4565 -0.0066 + -0.6294 -0.0291 0.0000 0.0000 + ( 50.76%) -0.7125* C 7 s( 34.89%)p 1.87( 65.11%) + 0.0000 0.5905 0.0128 0.5553 0.0374 + 0.5843 -0.0064 0.0000 0.0000 + 53. (0.00776) BD*( 1) C 3- C 4 + ( 49.60%) 0.7042* C 3 s( 36.27%)p 1.76( 63.73%) + 0.0000 0.6023 0.0038 -0.7752 -0.0139 + 0.1877 0.0302 0.0000 0.0000 + ( 50.40%) -0.7100* C 4 s( 35.26%)p 1.84( 64.74%) + 0.0000 0.5938 0.0051 0.7910 0.0270 + -0.1433 0.0226 0.0000 0.0000 + 54. (0.15363) BD*( 2) C 3- C 4 + ( 53.68%) 0.7327* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9997 -0.0256 + ( 46.32%) -0.6806* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0222 + 55. (0.00573) BD*( 1) C 3- H 11 + ( 38.64%) 0.6216* C 3 s( 28.60%)p 2.50( 71.40%) + 0.0000 -0.5346 0.0127 -0.5668 0.0154 + -0.6265 0.0117 0.0000 0.0000 + ( 61.36%) -0.7833* H 11 s(100.00%) + -1.0000 -0.0019 + 56. (0.01090) BD*( 1) C 4- C 5 + ( 50.83%) 0.7129* C 4 s( 35.96%)p 1.78( 64.04%) + 0.0000 0.5996 0.0098 -0.5534 -0.0341 + -0.5770 -0.0033 0.0000 0.0000 + ( 49.17%) -0.7012* C 5 s( 36.33%)p 1.75( 63.67%) + 0.0000 0.6027 0.0109 0.4911 -0.0119 + 0.6285 0.0195 0.0000 0.0000 + 57. (0.00611) BD*( 1) C 4- H 12 + ( 39.00%) 0.6245* C 4 s( 28.81%)p 2.47( 71.19%) + 0.0000 -0.5366 0.0115 0.2568 -0.0045 + -0.8035 0.0170 0.0000 0.0000 + ( 61.00%) -0.7810* H 12 s(100.00%) + -1.0000 -0.0025 + 58. (0.01265) BD*( 1) C 5- C 6 + ( 50.08%) 0.7077* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 -0.5627 0.0041 -0.2970 -0.0064 + 0.7713 0.0075 0.0000 0.0000 + ( 49.92%) -0.7066* C 6 s( 32.63%)p 2.06( 67.37%) + 0.0000 -0.5712 0.0044 0.2307 -0.0004 + -0.7876 -0.0111 0.0000 0.0000 + 59. (0.01116) BD*( 1) C 5- C 10 + ( 48.59%) 0.6970* C 5 s( 31.97%)p 2.13( 68.03%) + 0.0000 -0.5653 0.0091 0.8186 -0.0108 + -0.0971 -0.0259 0.0000 0.0000 + ( 51.41%) -0.7170* C 10 s( 31.73%)p 2.15( 68.27%) + 0.0000 -0.5633 0.0039 -0.8196 -0.0132 + -0.1000 -0.0276 0.0000 0.0000 + 60. (0.26538) BD*( 2) C 5- C 10 + ( 43.33%) 0.6583* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0163 + ( 56.67%) -0.7528* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9995 0.0310 + 61. (0.01111) BD*( 1) C 6- C 7 + ( 49.60%) 0.7043* C 6 s( 36.90%)p 1.71( 63.10%) + 0.0000 -0.6073 -0.0103 -0.7641 -0.0023 + 0.2164 0.0212 0.0000 0.0000 + ( 50.40%) -0.7099* C 7 s( 36.37%)p 1.75( 63.63%) + 0.0000 -0.6031 -0.0069 0.7850 0.0262 + -0.1379 0.0188 0.0000 0.0000 + 62. (0.14069) BD*( 2) C 6- C 7 + ( 47.67%) 0.6904* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0086 + ( 52.33%) -0.7234* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9998 0.0207 + 63. (0.00941) BD*( 1) C 6- C 8 + ( 50.13%) 0.7080* C 6 s( 30.45%)p 2.28( 69.55%) + 0.0000 0.5517 -0.0065 -0.6020 0.0277 + -0.5764 -0.0103 0.0000 0.0000 + ( 49.87%) -0.7062* C 8 s( 26.82%)p 2.73( 73.18%) + 0.0000 0.5178 0.0067 0.7181 0.0166 + 0.4646 -0.0028 0.0000 0.0000 + 64. (0.00673) BD*( 1) C 7- H 13 + ( 38.49%) 0.6204* C 7 s( 28.77%)p 2.48( 71.23%) + 0.0000 -0.5363 0.0130 -0.2714 0.0088 + 0.7988 -0.0191 0.0000 0.0000 + ( 61.51%) -0.7843* H 13 s(100.00%) + -1.0000 -0.0024 + 65. (0.00617) BD*( 1) C 8- C 9 + ( 48.06%) 0.6932* C 8 s( 26.55%)p 2.77( 73.45%) + 0.0000 -0.5153 -0.0026 0.6953 0.0143 + -0.5007 0.0118 0.0000 0.0000 + ( 51.94%) -0.7207* C 9 s( 30.15%)p 2.32( 69.85%) + 0.0000 -0.5490 0.0086 -0.5818 0.0142 + 0.5989 0.0324 0.0000 0.0000 + 66. (0.01785) BD*( 1) C 8- H 14 + ( 39.11%) 0.6254* C 8 s( 23.31%)p 3.29( 76.69%) + 0.0000 -0.4828 0.0025 0.0140 0.0017 + 0.5164 -0.0009 -0.7071 0.0084 + ( 60.89%) -0.7803* H 14 s(100.00%) + -1.0000 -0.0022 + 67. (0.01785) BD*( 1) C 8- H 15 + ( 39.11%) 0.6254* C 8 s( 23.31%)p 3.29( 76.69%) + 0.0000 -0.4828 0.0025 0.0140 0.0017 + 0.5164 -0.0009 0.7071 -0.0084 + ( 60.89%) -0.7803* H 15 s(100.00%) + -1.0000 -0.0022 + 68. (0.00530) BD*( 1) C 9- C 10 + ( 50.25%) 0.7089* C 9 s( 38.26%)p 1.61( 61.74%) + 0.0000 0.6184 0.0108 0.1995 -0.0181 + 0.7584 0.0461 0.0000 0.0000 + ( 49.75%) -0.7053* C 10 s( 37.38%)p 1.68( 62.62%) + 0.0000 0.6113 0.0127 -0.3313 -0.0414 + -0.7173 -0.0165 0.0000 0.0000 + 69. (0.00578) BD*( 1) C 9- H 16 + ( 39.22%) 0.6263* C 9 s( 31.58%)p 2.17( 68.42%) + 0.0000 -0.5619 0.0068 0.7882 -0.0086 + 0.2507 -0.0012 0.0000 0.0000 + ( 60.78%) -0.7796* H 16 s(100.00%) + -1.0000 -0.0047 + 70. (0.00660) BD*( 1) C 10- H 17 + ( 39.32%) 0.6270* C 10 s( 30.89%)p 2.24( 69.11%) + 0.0000 -0.5558 0.0060 0.4657 -0.0089 + -0.6884 0.0126 0.0000 0.0000 + ( 60.68%) -0.7790* H 17 s(100.00%) + -1.0000 -0.0018 + 71. (0.00348) RY ( 1)Br 1 s( 0.00%)p 1.00( 11.70%)d 7.55( 88.30%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0051 -0.3420 0.0000 0.0000 0.0000 + 0.9202 0.0000 -0.1906 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00052) RY ( 2)Br 1 s( 0.01%)p 1.00( 72.33%)d 0.38( 27.66%) + 0.0000 0.0000 0.0000 0.0001 0.0079 + 0.0000 0.0000 -0.0016 -0.1761 0.0000 + 0.0000 -0.0079 -0.8320 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.4863 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2001 + 0.0000 0.0044 + 73. (0.00029) RY ( 3)Br 1 s( 23.00%)p 2.11( 48.52%)d 1.24( 28.48%) + 0.0000 0.0000 0.0000 0.0020 0.4796 + 0.0000 0.0000 0.0208 -0.6804 0.0000 + 0.0000 -0.0043 0.1475 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.1836 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.4552 + 0.0000 0.2094 + 74. (0.00017) RY ( 4)Br 1 s( 1.39%)p21.46( 29.93%)d49.24( 68.68%) + 0.0000 0.0000 0.0000 -0.0253 0.1154 + 0.0000 0.0000 0.0880 -0.5309 0.0000 + 0.0000 -0.0182 0.0969 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2792 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.6199 + 0.0000 -0.4739 + 75. (0.00005) RY ( 5)Br 1 s( 0.05%)p99.99( 27.64%)d99.99( 72.31%) + 76. (0.00003) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) + 77. (0.00002) RY ( 7)Br 1 s( 18.34%)p 0.11( 1.93%)d 4.35( 79.74%) + 78. (0.00001) RY ( 8)Br 1 s( 0.00%)p 1.00( 87.98%)d 0.14( 12.02%) + 79. (0.00000) RY ( 9)Br 1 s( 57.05%)p 0.36( 20.35%)d 0.40( 22.60%) + 80. (0.00255) RY ( 1) C 2 s( 0.15%)p99.99( 99.85%) + 0.0000 -0.0045 0.0382 -0.0144 0.0023 + -0.0401 0.9983 0.0000 0.0000 + 81. (0.00235) RY ( 2) C 2 s( 0.86%)p99.99( 99.14%) + 0.0000 -0.0191 0.0907 -0.0311 -0.9951 + 0.0143 -0.0011 0.0000 0.0000 + 82. (0.00099) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0132 0.9999 + 83. (0.00019) RY ( 4) C 2 s( 99.02%)p 0.01( 0.98%) + 0.0000 0.0026 0.9951 0.0123 0.0903 + -0.0026 -0.0382 0.0000 0.0000 + 84. (0.00245) RY ( 1) C 3 s( 0.43%)p99.99( 99.57%) + 0.0000 0.0056 0.0654 -0.0059 -0.8666 + -0.0286 -0.4938 0.0000 0.0000 + 85. (0.00169) RY ( 2) C 3 s( 0.61%)p99.99( 99.39%) + 0.0000 0.0020 0.0780 -0.0341 0.4971 + 0.0268 -0.8631 0.0000 0.0000 + 86. (0.00084) RY ( 3) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0256 0.9997 + 87. (0.00020) RY ( 4) C 3 s( 98.93%)p 0.01( 1.07%) + 0.0000 -0.0042 0.9946 0.0094 0.0174 + 0.0176 0.1001 0.0000 0.0000 + 88. (0.00216) RY ( 1) C 4 s( 0.66%)p99.99( 99.34%) + 0.0000 0.0024 0.0811 0.0164 0.1826 + -0.0169 -0.9796 0.0000 0.0000 + 89. (0.00162) RY ( 2) C 4 s( 0.96%)p99.99( 99.04%) + 0.0000 -0.0018 0.0980 0.0423 -0.9788 + 0.0179 -0.1739 0.0000 0.0000 + 90. (0.00069) RY ( 3) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0222 0.9998 + 91. (0.00017) RY ( 4) C 4 s( 98.36%)p 0.02( 1.64%) + 0.0000 -0.0028 0.9917 -0.0071 0.0821 + 0.0154 0.0970 0.0000 0.0000 + 92. (0.00234) RY ( 1) C 5 s( 1.63%)p60.42( 98.37%) + 0.0000 0.0223 0.1256 -0.0169 -0.1430 + 0.0174 -0.9812 0.0000 0.0000 + 93. (0.00219) RY ( 2) C 5 s( 1.07%)p92.07( 98.93%) + 0.0000 0.0005 0.1037 0.0096 0.9859 + 0.0130 -0.1303 0.0000 0.0000 + 94. (0.00096) RY ( 3) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0163 0.9999 + 95. (0.00038) RY ( 4) C 5 s( 97.33%)p 0.03( 2.67%) + 0.0000 -0.0020 0.9865 -0.0106 -0.0851 + -0.0128 0.1386 0.0000 0.0000 + 96. (0.00211) RY ( 1) C 6 s( 2.21%)p44.26( 97.79%) + 0.0000 -0.0063 0.1485 0.0174 0.7960 + 0.0019 0.5866 0.0000 0.0000 + 97. (0.00170) RY ( 2) C 6 s( 2.54%)p38.33( 97.46%) + 0.0000 0.0197 0.1582 -0.0013 -0.6043 + -0.0245 0.7803 0.0000 0.0000 + 98. (0.00096) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0086 1.0000 + 99. (0.00036) RY ( 4) C 6 s( 95.27%)p 0.05( 4.73%) + 0.0000 -0.0024 0.9761 -0.0155 -0.0230 + 0.0057 -0.2155 0.0000 0.0000 + 100. (0.00261) RY ( 1) C 7 s( 1.94%)p50.53( 98.06%) + 0.0000 0.0040 0.1393 0.0146 -0.6719 + 0.0302 0.7266 0.0000 0.0000 + 101. (0.00176) RY ( 2) C 7 s( 0.15%)p99.99( 99.85%) + 0.0000 -0.0023 0.0381 0.0397 -0.7290 + 0.0030 -0.6823 0.0000 0.0000 + 102. (0.00062) RY ( 3) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0207 0.9998 + 103. (0.00026) RY ( 4) C 7 s( 97.88%)p 0.02( 2.12%) + 0.0000 -0.0053 0.9893 -0.0018 0.1222 + -0.0234 -0.0755 0.0000 0.0000 + 104. (0.00095) RY ( 1) C 8 s( 0.98%)p99.99( 99.02%) + 0.0000 0.0063 0.0988 -0.0032 -0.1427 + 0.0077 0.9848 0.0000 0.0000 + 105. (0.00073) RY ( 2) C 8 s( 3.32%)p29.15( 96.68%) + 0.0000 0.0007 0.1821 -0.0227 0.9753 + -0.0025 0.1230 0.0000 0.0000 + 106. (0.00015) RY ( 3) C 8 s( 95.70%)p 0.04( 4.30%) + 0.0000 -0.0033 0.9783 0.0014 -0.1672 + -0.0074 -0.1223 0.0000 0.0000 + 107. (0.00009) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 108. (0.00161) RY ( 1) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0348 0.9994 + 109. (0.00125) RY ( 2) C 9 s( 1.28%)p76.84( 98.72%) + 0.0000 0.0106 0.1128 0.0204 0.9546 + -0.0095 0.2744 0.0000 0.0000 + 110. (0.00081) RY ( 3) C 9 s( 6.50%)p14.40( 93.50%) + 0.0000 -0.0142 0.2545 0.0036 -0.2948 + -0.0559 0.9192 0.0000 0.0000 + 111. (0.00013) RY ( 4) C 9 s( 92.23%)p 0.08( 7.77%) + 0.0000 0.0044 0.9604 -0.0060 -0.0339 + 0.0002 -0.2766 0.0000 0.0000 + 112. (0.00185) RY ( 1) C 10 s( 1.35%)p73.06( 98.65%) + 0.0000 0.0006 0.1162 0.0300 0.1826 + 0.0006 -0.9758 0.0000 0.0000 + 113. (0.00112) RY ( 2) C 10 s( 0.26%)p99.99( 99.74%) + 0.0000 0.0129 0.0493 -0.0263 0.9797 + -0.0369 0.1884 0.0000 0.0000 + 114. (0.00086) RY ( 3) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0310 0.9995 + 115. (0.00012) RY ( 4) C 10 s( 98.39%)p 0.02( 1.61%) + 0.0000 -0.0030 0.9919 0.0024 -0.0695 + 0.0155 0.1052 0.0000 0.0000 + 116. (0.00065) RY ( 1) H 11 s(100.00%) + -0.0019 1.0000 + 117. (0.00047) RY ( 1) H 12 s(100.00%) + -0.0025 1.0000 + 118. (0.00067) RY ( 1) H 13 s(100.00%) + -0.0024 1.0000 + 119. (0.00170) RY ( 1) H 14 s(100.00%) + -0.0022 1.0000 + 120. (0.00170) RY ( 1) H 15 s(100.00%) + -0.0022 1.0000 + 121. (0.00034) RY ( 1) H 16 s(100.00%) + -0.0047 1.0000 + 122. (0.00038) RY ( 1) H 17 s(100.00%) + -0.0018 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 0.5 348.9 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 90.0 258.2 -- -- -- -- + 27. LP ( 1) C 2 -- -- 179.8 347.7 -- -- -- -- + 28. LP ( 1) C 9 -- -- 179.7 215.7 -- -- -- -- + 30. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.1 2.8 90.0 290.1 2.3 + 31. BD ( 1) C 2- C 7 90.0 229.3 90.0 232.2 2.9 90.0 46.9 2.4 + 32. BD ( 1) C 3- C 4 90.0 167.8 -- -- -- 90.0 348.9 1.0 + 33. BD ( 2) C 3- C 4 90.0 167.8 179.8 52.3 90.1 179.8 104.1 90.1 + 35. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.5 2.7 + 37. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.3 90.0 106.2 2.2 + 38. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.8 6.4 90.0 4.7 4.5 + 39. BD ( 2) C 5- C 10 90.0 180.2 179.9 139.6 90.0 0.3 111.1 90.1 + 40. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.0 2.5 90.0 168.7 1.2 + 41. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.8 90.0 0.2 289.2 90.1 + 42. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.5 6.0 90.0 33.9 3.6 + 44. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.7 4.0 90.0 315.7 4.1 + 47. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.3 3.7 90.0 246.6 3.9 + + + 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. C 5:- C 10-: C 9 58.5/41.5 2.0074 39 28 49 50 28 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.25 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.39 3.84 0.049 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.34 2.14 0.034 + 26. LP ( 3)Br 1 51. BD*( 1) C 2- C 3 1.41 1.05 0.049 + 26. LP ( 3)Br 1 52. BD*( 1) C 2- C 7 1.40 1.05 0.048 + 26. LP ( 3)Br 1 80. RY ( 1) C 2 0.29 1.50 0.026 + 27. LP ( 1) C 2 54. BD*( 2) C 3- C 4 46.79 0.29 0.146 + 27. LP ( 1) C 2 62. BD*( 2) C 6- C 7 41.54 0.30 0.141 + 27. LP ( 1) C 2 71. RY ( 1)Br 1 2.73 0.87 0.062 + 27. LP ( 1) C 2 86. RY ( 3) C 3 1.55 1.15 0.053 + 27. LP ( 1) C 2 102. RY ( 3) C 7 1.48 1.15 0.052 + 28. LP ( 1) C 9 60. BD*( 2) C 5- C 10 67.10 0.24 0.161 + 28. LP ( 1) C 9 66. BD*( 1) C 8- H 14 4.69 0.69 0.072 + 28. LP ( 1) C 9 67. BD*( 1) C 8- H 15 4.69 0.69 0.072 + 28. LP ( 1) C 9 108. RY ( 1) C 9 0.28 1.13 0.023 + 28. LP ( 1) C 9 114. RY ( 3) C 10 1.90 1.14 0.059 + 29. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 0.99 1.32 0.046 + 29. BD ( 1)Br 1- C 2 61. BD*( 1) C 6- C 7 0.95 1.35 0.045 + 29. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 1.12 1.98 0.059 + 29. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 1.07 1.94 0.057 + 30. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 2.15 1.37 0.069 + 30. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 1.54 1.39 0.058 + 30. BD ( 1) C 2- C 3 55. BD*( 1) C 3- H 11 0.94 1.26 0.044 + 30. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 0.82 1.26 0.041 + 30. BD ( 1) C 2- C 3 64. BD*( 1) C 7- H 13 0.93 1.26 0.043 + 30. BD ( 1) C 2- C 3 88. RY ( 1) C 4 0.66 2.11 0.047 + 30. BD ( 1) C 2- C 3 89. RY ( 2) C 4 0.56 1.71 0.039 + 30. BD ( 1) C 2- C 3 100. RY ( 1) C 7 0.67 2.00 0.046 + 30. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.29 1.76 0.029 + 31. BD ( 1) C 2- C 7 51. BD*( 1) C 2- C 3 2.13 1.37 0.068 + 31. BD ( 1) C 2- C 7 55. BD*( 1) C 3- H 11 0.89 1.26 0.042 + 31. BD ( 1) C 2- C 7 61. BD*( 1) C 6- C 7 1.81 1.41 0.064 + 31. BD ( 1) C 2- C 7 63. BD*( 1) C 6- C 8 1.57 1.21 0.055 + 31. BD ( 1) C 2- C 7 64. BD*( 1) C 7- H 13 0.94 1.25 0.043 + 31. BD ( 1) C 2- C 7 84. RY ( 1) C 3 0.58 2.04 0.043 + 31. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.43 1.73 0.034 + 31. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.42 2.24 0.039 + 31. BD ( 1) C 2- C 7 97. RY ( 2) C 6 1.07 1.99 0.058 + 32. BD ( 1) C 3- C 4 50. BD*( 1)Br 1- C 2 2.15 0.85 0.054 + 32. BD ( 1) C 3- C 4 51. BD*( 1) C 2- C 3 1.80 1.34 0.062 + 32. BD ( 1) C 3- C 4 55. BD*( 1) C 3- H 11 0.78 1.23 0.039 + 32. BD ( 1) C 3- C 4 56. BD*( 1) C 4- C 5 1.76 1.39 0.062 + 32. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 0.69 1.23 0.037 + 32. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 1.57 1.28 0.057 + 32. BD ( 1) C 3- C 4 80. RY ( 1) C 2 0.60 1.79 0.041 + 32. BD ( 1) C 3- C 4 81. RY ( 2) C 2 0.65 2.04 0.046 + 32. BD ( 1) C 3- C 4 92. RY ( 1) C 5 0.92 2.12 0.056 + 32. BD ( 1) C 3- C 4 93. RY ( 2) C 5 0.57 2.19 0.045 + 33. BD ( 2) C 3- C 4 60. BD*( 2) C 5- C 10 12.89 0.39 0.089 + 33. BD ( 2) C 3- C 4 82. RY ( 3) C 2 0.33 1.29 0.026 + 33. BD ( 2) C 3- C 4 94. RY ( 3) C 5 0.47 1.35 0.032 + 34. BD ( 1) C 3- H 11 50. BD*( 1)Br 1- C 2 0.41 0.76 0.022 + 34. BD ( 1) C 3- H 11 51. BD*( 1) C 2- C 3 0.43 1.25 0.029 + 34. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 1.28 1.25 0.050 + 34. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 0.48 1.27 0.031 + 34. BD ( 1) C 3- H 11 56. BD*( 1) C 4- C 5 1.15 1.29 0.049 + 34. BD ( 1) C 3- H 11 81. RY ( 2) C 2 0.69 1.95 0.046 + 34. BD ( 1) C 3- H 11 88. RY ( 1) C 4 0.67 1.98 0.046 + 35. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.62 1.36 0.059 + 35. BD ( 1) C 4- C 5 55. BD*( 1) C 3- H 11 0.94 1.23 0.043 + 35. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 0.91 1.23 0.042 + 35. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 2.12 1.35 0.067 + 35. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 1.83 1.27 0.061 + 35. BD ( 1) C 4- C 5 63. BD*( 1) C 6- C 8 0.68 1.18 0.036 + 35. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.07 1.71 0.054 + 35. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.52 2.21 0.043 + 35. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.45 1.97 0.038 + 35. BD ( 1) C 4- C 5 112. RY ( 1) C 10 0.72 1.99 0.048 + 36. BD ( 1) C 4- H 12 51. BD*( 1) C 2- C 3 1.32 1.24 0.051 + 36. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.42 1.26 0.029 + 36. BD ( 1) C 4- H 12 56. BD*( 1) C 4- C 5 0.59 1.29 0.035 + 36. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 1.42 1.25 0.053 + 36. BD ( 1) C 4- H 12 84. RY ( 1) C 3 0.65 1.91 0.044 + 36. BD ( 1) C 4- H 12 93. RY ( 2) C 5 0.91 2.09 0.055 + 37. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 5 2.11 1.36 0.068 + 37. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 1.18 1.20 0.048 + 37. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 1.26 1.24 0.050 + 37. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 7 2.11 1.36 0.068 + 37. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 8 0.92 1.16 0.041 + 37. BD ( 1) C 5- C 6 64. BD*( 1) C 7- H 13 1.25 1.20 0.049 + 37. BD ( 1) C 5- C 6 65. BD*( 1) C 8- C 9 0.50 1.14 0.030 + 37. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 1.06 1.21 0.045 + 37. BD ( 1) C 5- C 6 89. RY ( 2) C 4 0.82 1.65 0.047 + 37. BD ( 1) C 5- C 6 101. RY ( 2) C 7 1.03 1.70 0.053 + 37. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.26 1.60 0.026 + 37. BD ( 1) C 5- C 6 112. RY ( 1) C 10 0.50 1.97 0.039 + 38. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 0.62 1.30 0.036 + 38. BD ( 1) C 5- C 10 56. BD*( 1) C 4- C 5 1.73 1.32 0.060 + 38. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 1.16 1.29 0.049 + 38. BD ( 1) C 5- C 10 61. BD*( 1) C 6- C 7 1.20 1.32 0.050 + 38. BD ( 1) C 5- C 10 63. BD*( 1) C 6- C 8 0.41 1.12 0.027 + 38. BD ( 1) C 5- C 10 65. BD*( 1) C 8- C 9 0.61 1.11 0.033 + 38. BD ( 1) C 5- C 10 68. BD*( 1) C 9- C 10 1.33 1.38 0.054 + 38. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 1.92 1.18 0.060 + 38. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.45 1.18 0.029 + 38. BD ( 1) C 5- C 10 88. RY ( 1) C 4 0.95 2.01 0.055 + 38. BD ( 1) C 5- C 10 96. RY ( 1) C 6 0.72 2.15 0.050 + 38. BD ( 1) C 5- C 10 109. RY ( 2) C 9 0.32 1.97 0.032 + 38. BD ( 1) C 5- C 10 110. RY ( 3) C 9 0.55 1.56 0.037 + 39. BD ( 2) C 5- C 10 54. BD*( 2) C 3- C 4 13.23 0.38 0.089 + 39. BD ( 2) C 5- C 10 60. BD*( 2) C 5- C 10 0.39 0.35 0.015 + 39. BD ( 2) C 5- C 10 62. BD*( 2) C 6- C 7 13.70 0.39 0.092 + 39. BD ( 2) C 5- C 10 90. RY ( 3) C 4 0.63 1.24 0.035 + 39. BD ( 2) C 5- C 10 98. RY ( 3) C 6 0.35 1.31 0.027 + 39. BD ( 2) C 5- C 10 108. RY ( 1) C 9 0.66 1.24 0.036 + 40. BD ( 1) C 6- C 7 50. BD*( 1)Br 1- C 2 2.13 0.86 0.054 + 40. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 1.89 1.35 0.064 + 40. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 2.15 1.36 0.068 + 40. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 0.56 1.28 0.034 + 40. BD ( 1) C 6- C 7 63. BD*( 1) C 6- C 8 1.29 1.19 0.050 + 40. BD ( 1) C 6- C 7 64. BD*( 1) C 7- H 13 1.01 1.24 0.044 + 40. BD ( 1) C 6- C 7 80. RY ( 1) C 2 1.09 1.80 0.056 + 40. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.26 2.05 0.029 + 40. BD ( 1) C 6- C 7 92. RY ( 1) C 5 0.62 2.13 0.046 + 40. BD ( 1) C 6- C 7 93. RY ( 2) C 5 0.41 2.20 0.038 + 40. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.46 1.66 0.035 + 41. BD ( 2) C 6- C 7 60. BD*( 2) C 5- C 10 10.82 0.39 0.081 + 41. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 14 1.58 0.83 0.046 + 41. BD ( 2) C 6- C 7 67. BD*( 1) C 8- H 15 1.58 0.83 0.046 + 41. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.33 1.28 0.026 + 41. BD ( 2) C 6- C 7 94. RY ( 3) C 5 0.43 1.35 0.030 + 42. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 0.71 1.28 0.038 + 42. BD ( 1) C 6- C 8 56. BD*( 1) C 4- C 5 1.27 1.33 0.052 + 42. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 0.98 1.29 0.045 + 42. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.41 1.21 0.028 + 42. BD ( 1) C 6- C 8 61. BD*( 1) C 6- C 7 1.38 1.33 0.054 + 42. BD ( 1) C 6- C 8 65. BD*( 1) C 8- C 9 0.65 1.11 0.034 + 42. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 14 0.37 1.12 0.026 + 42. BD ( 1) C 6- C 8 67. BD*( 1) C 8- H 15 0.37 1.12 0.026 + 42. BD ( 1) C 6- C 8 68. BD*( 1) C 9- C 10 0.31 1.38 0.026 + 42. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 1.20 1.18 0.048 + 42. BD ( 1) C 6- C 8 93. RY ( 2) C 5 0.71 2.13 0.049 + 42. BD ( 1) C 6- C 8 100. RY ( 1) C 7 0.86 1.91 0.051 + 43. BD ( 1) C 7- H 13 50. BD*( 1)Br 1- C 2 0.39 0.76 0.022 + 43. BD ( 1) C 7- H 13 51. BD*( 1) C 2- C 3 1.22 1.25 0.049 + 43. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.43 1.25 0.029 + 43. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 1.34 1.26 0.052 + 43. BD ( 1) C 7- H 13 61. BD*( 1) C 6- C 7 0.67 1.29 0.037 + 43. BD ( 1) C 7- H 13 81. RY ( 2) C 2 0.82 1.95 0.051 + 43. BD ( 1) C 7- H 13 96. RY ( 1) C 6 0.98 2.12 0.057 + 44. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.45 1.28 0.030 + 44. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 0.63 1.20 0.035 + 44. BD ( 1) C 8- C 9 61. BD*( 1) C 6- C 7 1.50 1.32 0.056 + 44. BD ( 1) C 8- C 9 63. BD*( 1) C 6- C 8 0.64 1.11 0.034 + 44. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 14 0.36 1.11 0.025 + 44. BD ( 1) C 8- C 9 67. BD*( 1) C 8- H 15 0.36 1.11 0.025 + 44. BD ( 1) C 8- C 9 68. BD*( 1) C 9- C 10 0.94 1.37 0.045 + 44. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 2.17 1.17 0.064 + 44. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.37 1.90 0.034 + 44. BD ( 1) C 8- C 9 113. RY ( 2) C 10 0.85 1.65 0.047 + 45. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.26 1.24 0.023 + 45. BD ( 1) C 8- H 14 62. BD*( 2) C 6- C 7 1.87 0.66 0.044 + 45. BD ( 1) C 8- H 14 63. BD*( 1) C 6- C 8 0.26 1.07 0.021 + 45. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.34 1.58 0.029 + 45. BD ( 1) C 8- H 14 108. RY ( 1) C 9 0.35 1.51 0.029 + 46. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.26 1.24 0.023 + 46. BD ( 1) C 8- H 15 62. BD*( 2) C 6- C 7 1.87 0.66 0.044 + 46. BD ( 1) C 8- H 15 63. BD*( 1) C 6- C 8 0.26 1.07 0.021 + 46. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.34 1.58 0.029 + 46. BD ( 1) C 8- H 15 108. RY ( 1) C 9 0.35 1.51 0.029 + 47. BD ( 1) C 9- C 10 56. BD*( 1) C 4- C 5 1.25 1.40 0.053 + 47. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 1.32 1.28 0.052 + 47. BD ( 1) C 9- C 10 63. BD*( 1) C 6- C 8 0.35 1.19 0.026 + 47. BD ( 1) C 9- C 10 65. BD*( 1) C 8- C 9 0.76 1.18 0.038 + 47. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 1.09 1.25 0.047 + 47. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 1.24 1.25 0.050 + 47. BD ( 1) C 9- C 10 92. RY ( 1) C 5 1.06 2.13 0.060 + 47. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.47 1.64 0.035 + 48. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 1.06 1.17 0.045 + 48. BD ( 1) C 9- H 16 63. BD*( 1) C 6- C 8 0.45 1.08 0.028 + 48. BD ( 1) C 9- H 16 68. BD*( 1) C 9- C 10 0.68 1.34 0.038 + 48. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.25 1.55 0.025 + 48. BD ( 1) C 9- H 16 112. RY ( 1) C 10 0.71 1.89 0.046 + 49. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 0.54 1.25 0.033 + 49. BD ( 1) C 10- H 17 59. BD*( 1) C 5- C 10 0.27 1.17 0.022 + 49. BD ( 1) C 10- H 17 65. BD*( 1) C 8- C 9 1.20 1.07 0.045 + 49. BD ( 1) C 10- H 17 68. BD*( 1) C 9- C 10 0.82 1.34 0.042 + 49. BD ( 1) C 10- H 17 92. RY ( 1) C 5 0.46 2.02 0.039 + 49. BD ( 1) C 10- H 17 109. RY ( 2) C 9 0.66 1.93 0.045 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 1.00000 -21.80141 + 2. CR ( 2)Br 1 1.00000 -449.88738 + 3. CR ( 3)Br 1 1.00000 -79.44863 + 4. CR ( 4)Br 1 1.00000 -6.92032 + 5. CR ( 5)Br 1 0.99999 -55.60146 + 6. CR ( 6)Br 1 1.00000 -6.90905 + 7. CR ( 7)Br 1 1.00000 -55.59868 + 8. CR ( 8)Br 1 1.00000 -6.90814 + 9. CR ( 9)Br 1 1.00000 -55.59844 + 10. CR (10)Br 1 0.99983 -2.61162 + 11. CR (11)Br 1 0.99995 -2.61096 + 12. CR (12)Br 1 1.00000 -2.60209 + 13. CR (13)Br 1 0.99973 -2.61180 73(g) + 14. CR (14)Br 1 0.99990 -2.60487 + 15. CR ( 1) C 2 0.99995 -10.08584 + 16. CR ( 1) C 3 0.99993 -10.06039 + 17. CR ( 1) C 4 0.99992 -10.04840 + 18. CR ( 1) C 5 0.99995 -10.03239 + 19. CR ( 1) C 6 0.99995 -10.04952 + 20. CR ( 1) C 7 0.99992 -10.05946 + 21. CR ( 1) C 8 0.99988 -10.06579 + 22. CR ( 1) C 9 0.99994 -10.02229 + 23. CR ( 1) C 10 0.99992 -10.03417 + 24. LP ( 1)Br 1 0.99879 -0.59946 81(v) + 25. LP ( 2)Br 1 0.99268 -0.20939 + 26. LP ( 3)Br 1 0.99265 -0.21041 51(v),52(v),80(v) + 27. LP ( 1) C 2 0.76267 -0.03234 54(v),62(v),71(v),86(v) + 102(v) + 28. LP ( 1) C 9 0.79719 -0.01228 60(v),66(v),67(v),114(v) + 108(g) + 29. BD ( 1)Br 1- C 2 0.99454 -0.46276 84(v),100(v),53(v),61(v) + 30. BD ( 1) C 2- C 3 0.98947 -0.52773 52(g),53(g),55(g),64(v) + 57(v),100(v),88(v),89(v) + 101(v) + 31. BD ( 1) C 2- C 7 0.98886 -0.52450 51(g),61(g),63(v),97(v) + 64(g),55(v),84(v),85(v) + 96(v) + 32. BD ( 1) C 3- C 4 0.98576 -0.50179 50(v),51(g),56(g),59(v) + 92(v),55(g),57(g),81(v) + 80(v),93(v) + 33. BD ( 2) C 3- C 4 0.95759 -0.15724 60(v),94(v),82(v) + 34. BD ( 1) C 3- H 11 0.99185 -0.40673 52(v),56(v),81(v),88(v) + 53(g),51(g),50(v) + 35. BD ( 1) C 4- C 5 0.98733 -0.49567 58(g),59(g),53(g),85(v) + 55(v),57(g),112(v),63(v) + 96(v),97(v) + 36. BD ( 1) C 4- H 12 0.99177 -0.39811 58(v),51(v),93(v),84(v) + 56(g),53(g) + 37. BD ( 1) C 5- C 6 0.98184 -0.47086 56(g),61(g),59(g),64(v) + 57(v),70(v),101(v),63(g) + 89(v),65(v),112(v),105(v) + 38. BD ( 1) C 5- C 10 0.98573 -0.43685 69(v),56(g),68(g),61(v) + 58(g),88(v),96(v),53(v) + 65(v),110(v),70(g),63(v) + 109(v) + 39. BD ( 2) C 5- C 10 0.94482 -0.12227 62(v),54(v),108(v),90(v) + 60(g),98(v) + 40. BD ( 1) C 6- C 7 0.98442 -0.50724 58(g),50(v),52(g),63(g) + 80(v),64(g),92(v),59(v) + 104(v),93(v),81(v) + 41. BD ( 2) C 6- C 7 0.95070 -0.15431 60(v),66(v),67(v),94(v) + 82(v) + 42. BD ( 1) C 6- C 8 0.98804 -0.43794 61(g),56(v),69(v),58(g) + 100(v),93(v),52(v),65(g) + 59(v),66(g),67(g),68(v) + 43. BD ( 1) C 7- H 13 0.99143 -0.40493 58(v),51(v),96(v),81(v) + 61(g),52(g),50(v) + 44. BD ( 1) C 8- C 9 0.99027 -0.42848 70(v),61(v),68(g),113(v) + 63(g),59(v),58(v),97(v) + 66(g),67(g) + 45. BD ( 1) C 8- H 14 0.99234 -0.39002 62(v),108(v),98(v),63(g) + 58(v) + 46. BD ( 1) C 8- H 15 0.99234 -0.39002 62(v),108(v),98(v),63(g) + 58(v) + 47. BD ( 1) C 9- C 10 0.99169 -0.50941 59(g),56(v),70(g),69(g) + 92(v),65(g),105(v),63(v) + 48. BD ( 1) C 9- H 16 0.99440 -0.39783 59(v),112(v),68(g),63(v) + 104(v) + 49. BD ( 1) C 10- H 17 0.99359 -0.39811 65(v),68(g),109(v),58(v) + 92(v),59(g) + ------ non-Lewis ---------------------------------- + 50. BD*( 1)Br 1- C 2 0.01369 0.35078 + 51. BD*( 1) C 2- C 3 0.01087 0.84175 + 52. BD*( 1) C 2- C 7 0.01081 0.84051 + 53. BD*( 1) C 3- C 4 0.00776 0.85993 + 54. BD*( 2) C 3- C 4 0.15363 0.25291 + 55. BD*( 1) C 3- H 11 0.00573 0.73051 + 56. BD*( 1) C 4- C 5 0.01090 0.88802 + 57. BD*( 1) C 4- H 12 0.00611 0.73221 + 58. BD*( 1) C 5- C 6 0.01265 0.85477 + 59. BD*( 1) C 5- C 10 0.01116 0.77405 + 60. BD*( 2) C 5- C 10 0.26538 0.23090 + 61. BD*( 1) C 6- C 7 0.01111 0.88719 + 62. BD*( 2) C 6- C 7 0.14069 0.26879 + 63. BD*( 1) C 6- C 8 0.00941 0.68470 + 64. BD*( 1) C 7- H 13 0.00673 0.72804 + 65. BD*( 1) C 8- C 9 0.00617 0.67321 + 66. BD*( 1) C 8- H 14 0.01785 0.67720 + 67. BD*( 1) C 8- H 15 0.01785 0.67720 + 68. BD*( 1) C 9- C 10 0.00530 0.94257 + 69. BD*( 1) C 9- H 16 0.00578 0.74251 + 70. BD*( 1) C 10- H 17 0.00660 0.74289 + 71. RY ( 1)Br 1 0.00348 0.84131 + 72. RY ( 2)Br 1 0.00052 0.90211 + 73. RY ( 3)Br 1 0.00029 1.22661 + 74. RY ( 4)Br 1 0.00017 1.02742 + 75. RY ( 5)Br 1 0.00005 1.08618 + 76. RY ( 6)Br 1 0.00003 0.80006 + 77. RY ( 7)Br 1 0.00002 0.82829 + 78. RY ( 8)Br 1 0.00001 0.91141 + 79. RY ( 9)Br 1 0.00000 0.86027 + 80. RY ( 1) C 2 0.00255 1.28791 + 81. RY ( 2) C 2 0.00235 1.54279 + 82. RY ( 3) C 2 0.00099 1.12922 + 83. RY ( 4) C 2 0.00019 0.89094 + 84. RY ( 1) C 3 0.00245 1.51610 + 85. RY ( 2) C 3 0.00169 1.20961 + 86. RY ( 3) C 3 0.00084 1.11409 + 87. RY ( 4) C 3 0.00020 0.89848 + 88. RY ( 1) C 4 0.00216 1.57755 + 89. RY ( 2) C 4 0.00162 1.18369 + 90. RY ( 3) C 4 0.00069 1.12067 + 91. RY ( 4) C 4 0.00017 0.90866 + 92. RY ( 1) C 5 0.00234 1.62159 + 93. RY ( 2) C 5 0.00219 1.68993 + 94. RY ( 3) C 5 0.00096 1.19552 + 95. RY ( 4) C 5 0.00038 0.94230 + 96. RY ( 1) C 6 0.00211 1.71652 + 97. RY ( 2) C 6 0.00170 1.46998 + 98. RY ( 3) C 6 0.00096 1.19183 + 99. RY ( 4) C 6 0.00036 0.95215 + 100. RY ( 1) C 7 0.00261 1.47544 + 101. RY ( 2) C 7 0.00176 1.23188 + 102. RY ( 3) C 7 0.00062 1.11847 + 103. RY ( 4) C 7 0.00026 0.89678 + 104. RY ( 1) C 8 0.00095 1.15483 + 105. RY ( 2) C 8 0.00073 1.13257 + 106. RY ( 3) C 8 0.00015 1.34200 + 107. RY ( 4) C 8 0.00009 1.25807 + 108. RY ( 1) C 9 0.00161 1.11657 + 109. RY ( 2) C 9 0.00125 1.52867 + 110. RY ( 3) C 9 0.00081 1.12386 + 111. RY ( 4) C 9 0.00013 0.94040 + 112. RY ( 1) C 10 0.00185 1.49496 + 113. RY ( 2) C 10 0.00112 1.22229 + 114. RY ( 3) C 10 0.00086 1.12545 + 115. RY ( 4) C 10 0.00012 0.90320 + 116. RY ( 1) H 11 0.00065 0.77341 + 117. RY ( 1) H 12 0.00047 0.78383 + 118. RY ( 1) H 13 0.00067 0.78120 + 119. RY ( 1) H 14 0.00170 0.77598 + 120. RY ( 1) H 15 0.00170 0.77598 + 121. RY ( 1) H 16 0.00034 0.77634 + 122. RY ( 1) H 17 0.00038 0.77667 + ------------------------------- + Total Lewis 48.21152 ( 98.3909%) + Valence non-Lewis 0.73617 ( 1.5024%) + Rydberg non-Lewis 0.05231 ( 0.1067%) + ------------------------------- + Total unit 1 49.00000 (100.0000%) + Charge unit 1 -1.00000 + + + *************************************************** + ******* Beta spin orbitals ******* + *************************************************** + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 1.00000 -21.80139 + 2 Br 1 s Cor( 1s) 1.00000 -449.88739 + 3 Br 1 s Cor( 2s) 1.00000 -79.44862 + 4 Br 1 s Val( 4s) 0.93076 -0.61097 + 5 Br 1 s Ryd( 5s) 0.00126 0.99790 + 6 Br 1 px Cor( 3p) 1.00000 -6.92042 + 7 Br 1 px Cor( 2p) 0.99999 -55.60152 + 8 Br 1 px Val( 4p) 0.62813 -0.09645 + 9 Br 1 px Ryd( 5p) 0.00146 0.88155 + 10 Br 1 py Cor( 3p) 1.00000 -6.90905 + 11 Br 1 py Cor( 2p) 1.00000 -55.59868 + 12 Br 1 py Val( 4p) 0.97710 -0.20547 + 13 Br 1 py Ryd( 5p) 0.00063 0.91107 + 14 Br 1 pz Cor( 3p) 1.00000 -6.90800 + 15 Br 1 pz Cor( 2p) 1.00000 -55.59834 + 16 Br 1 pz Val( 4p) 0.98004 -0.20511 + 17 Br 1 pz Ryd( 5p) 0.00030 0.87694 + 18 Br 1 dxy Cor( 3d) 0.99983 -2.61167 + 19 Br 1 dxy Ryd( 4d) 0.00059 1.08850 + 20 Br 1 dxz Cor( 3d) 0.99994 -2.61088 + 21 Br 1 dxz Ryd( 4d) 0.00128 0.87549 + 22 Br 1 dyz Cor( 3d) 1.00000 -2.60202 + 23 Br 1 dyz Ryd( 4d) 0.00009 0.80365 + 24 Br 1 dx2y2 Cor( 3d) 0.99973 -2.61185 + 25 Br 1 dx2y2 Ryd( 4d) 0.00202 1.15039 + 26 Br 1 dz2 Cor( 3d) 0.99990 -2.60481 + 27 Br 1 dz2 Ryd( 4d) 0.00076 0.91965 + + 28 C 2 s Cor( 1s) 0.99995 -10.08190 + 29 C 2 s Val( 2s) 0.44786 0.07511 + 30 C 2 s Ryd( 3s) 0.00027 0.89791 + 31 C 2 px Val( 2p) 0.46089 0.08782 + 32 C 2 px Ryd( 3p) 0.00284 1.54335 + 33 C 2 py Val( 2p) 0.55045 0.13445 + 34 C 2 py Ryd( 3p) 0.00320 1.29983 + 35 C 2 pz Val( 2p) 0.52118 0.05526 + 36 C 2 pz Ryd( 3p) 0.00028 1.14663 + + 37 C 3 s Cor( 1s) 0.99993 -10.06079 + 38 C 3 s Val( 2s) 0.46824 0.10849 + 39 C 3 s Ryd( 3s) 0.00039 0.90664 + 40 C 3 px Val( 2p) 0.57059 0.13625 + 41 C 3 px Ryd( 3p) 0.00285 1.34409 + 42 C 3 py Val( 2p) 0.57260 0.12481 + 43 C 3 py Ryd( 3p) 0.00236 1.38508 + 44 C 3 pz Val( 2p) 0.53518 0.05167 + 45 C 3 pz Ryd( 3p) 0.00025 1.11075 + + 46 C 4 s Cor( 1s) 0.99992 -10.04738 + 47 C 4 s Val( 2s) 0.45964 0.13760 + 48 C 4 s Ryd( 3s) 0.00032 0.91393 + 49 C 4 px Val( 2p) 0.53909 0.17191 + 50 C 4 px Ryd( 3p) 0.00242 1.23646 + 51 C 4 py Val( 2p) 0.58907 0.13214 + 52 C 4 py Ryd( 3p) 0.00244 1.53662 + 53 C 4 pz Val( 2p) 0.51082 0.07309 + 54 C 4 pz Ryd( 3p) 0.00026 1.12321 + + 55 C 5 s Cor( 1s) 0.99995 -10.02964 + 56 C 5 s Val( 2s) 0.41463 0.20174 + 57 C 5 s Ryd( 3s) 0.00049 0.94057 + 58 C 5 px Val( 2p) 0.54395 0.17500 + 59 C 5 px Ryd( 3p) 0.00228 1.71542 + 60 C 5 py Val( 2p) 0.54538 0.17966 + 61 C 5 py Ryd( 3p) 0.00278 1.61311 + 62 C 5 pz Val( 2p) 0.46554 0.11433 + 63 C 5 pz Ryd( 3p) 0.00008 1.20732 + + 64 C 6 s Cor( 1s) 0.99995 -10.04837 + 65 C 6 s Val( 2s) 0.41721 0.17484 + 66 C 6 s Ryd( 3s) 0.00053 0.93385 + 67 C 6 px Val( 2p) 0.54073 0.17233 + 68 C 6 px Ryd( 3p) 0.00226 1.68542 + 69 C 6 py Val( 2p) 0.53465 0.16229 + 70 C 6 py Ryd( 3p) 0.00210 1.52601 + 71 C 6 pz Val( 2p) 0.48536 0.09013 + 72 C 6 pz Ryd( 3p) 0.00049 1.19701 + + 73 C 7 s Cor( 1s) 0.99992 -10.05972 + 74 C 7 s Val( 2s) 0.46280 0.12715 + 75 C 7 s Ryd( 3s) 0.00048 0.90008 + 76 C 7 px Val( 2p) 0.55036 0.15633 + 77 C 7 px Ryd( 3p) 0.00296 1.19658 + 78 C 7 py Val( 2p) 0.59348 0.11123 + 79 C 7 py Ryd( 3p) 0.00250 1.52040 + 80 C 7 pz Val( 2p) 0.52957 0.05607 + 81 C 7 pz Ryd( 3p) 0.00021 1.11620 + + 82 C 8 s Cor( 1s) 0.99988 -10.06638 + 83 C 8 s Val( 2s) 0.51678 0.02080 + 84 C 8 s Ryd( 3s) 0.00021 1.35821 + 85 C 8 px Val( 2p) 0.54049 0.09758 + 86 C 8 px Ryd( 3p) 0.00093 1.13409 + 87 C 8 py Val( 2p) 0.59198 0.08046 + 88 C 8 py Ryd( 3p) 0.00100 1.14276 + 89 C 8 pz Val( 2p) 0.62078 0.06203 + 90 C 8 pz Ryd( 3p) 0.00012 1.25836 + + 91 C 9 s Cor( 1s) 0.99994 -10.01705 + 92 C 9 s Val( 2s) 0.46072 0.12848 + 93 C 9 s Ryd( 3s) 0.00028 0.92156 + 94 C 9 px Val( 2p) 0.56167 0.15763 + 95 C 9 px Ryd( 3p) 0.00144 1.53158 + 96 C 9 py Val( 2p) 0.52373 0.17715 + 97 C 9 py Ryd( 3p) 0.00225 1.17046 + 98 C 9 pz Val( 2p) 0.43773 0.11782 + 99 C 9 pz Ryd( 3p) 0.00061 1.13736 + + 100 C 10 s Cor( 1s) 0.99992 -10.03447 + 101 C 10 s Val( 2s) 0.47168 0.12986 + 102 C 10 s Ryd( 3s) 0.00022 0.90839 + 103 C 10 px Val( 2p) 0.54233 0.16530 + 104 C 10 px Ryd( 3p) 0.00202 1.29118 + 105 C 10 py Val( 2p) 0.58922 0.14318 + 106 C 10 py Ryd( 3p) 0.00232 1.43430 + 107 C 10 pz Val( 2p) 0.55107 0.06995 + 108 C 10 pz Ryd( 3p) 0.00030 1.12251 + + 109 H 11 s Val( 1s) 0.38638 0.28229 + 110 H 11 s Ryd( 2s) 0.00065 0.77443 + + 111 H 12 s Val( 1s) 0.39349 0.28218 + 112 H 12 s Ryd( 2s) 0.00047 0.78505 + + 113 H 13 s Val( 1s) 0.38563 0.28261 + 114 H 13 s Ryd( 2s) 0.00067 0.78250 + + 115 H 14 s Val( 1s) 0.37081 0.27283 + 116 H 14 s Ryd( 2s) 0.00063 0.77820 + + 117 H 15 s Val( 1s) 0.37081 0.27284 + 118 H 15 s Ryd( 2s) 0.00063 0.77820 + + 119 H 16 s Val( 1s) 0.40688 0.28437 + 120 H 16 s Ryd( 2s) 0.00035 0.77849 + + 121 H 17 s Val( 1s) 0.39484 0.28959 + 122 H 17 s Ryd( 2s) 0.00038 0.77759 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 -0.02379 13.99938 3.51603 0.00839 17.52379 + C 2 0.01308 0.99995 1.98039 0.00659 2.98692 + C 3 -0.15240 0.99993 2.14662 0.00585 3.15240 + C 4 -0.10400 0.99992 2.09863 0.00544 3.10400 + C 5 0.02492 0.99995 1.96950 0.00563 2.97508 + C 6 0.01671 0.99995 1.97796 0.00538 2.98329 + C 7 -0.14229 0.99992 2.13622 0.00615 3.14229 + C 8 -0.27216 0.99988 2.27003 0.00225 3.27216 + C 9 0.01163 0.99994 1.98385 0.00458 2.98837 + C 10 -0.15908 0.99992 2.15429 0.00486 3.15908 + H 11 0.11298 0.00000 0.38638 0.00065 0.38702 + H 12 0.10603 0.00000 0.39349 0.00047 0.39397 + H 13 0.11370 0.00000 0.38563 0.00067 0.38630 + H 14 0.12856 0.00000 0.37081 0.00063 0.37144 + H 15 0.12856 0.00000 0.37081 0.00063 0.37144 + H 16 0.09276 0.00000 0.40688 0.00035 0.40724 + H 17 0.10478 0.00000 0.39484 0.00038 0.39522 + ==================================================================== + * Total * 0.00000 22.99875 24.94237 0.05888 48.00000 + + Natural Population + --------------------------------------------------------- + Core 22.99875 ( 99.9946% of 23) + Valence 24.94237 ( 99.7695% of 25) + Natural Minimal Basis 47.94112 ( 99.8773% of 48) + Natural Rydberg Basis 0.05888 ( 0.1227% of 48) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 0.93)4p( 2.59) + C 2 [core]2s( 0.45)2p( 1.53)3p( 0.01) + C 3 [core]2s( 0.47)2p( 1.68)3p( 0.01) + C 4 [core]2s( 0.46)2p( 1.64)3p( 0.01) + C 5 [core]2s( 0.41)2p( 1.55)3p( 0.01) + C 6 [core]2s( 0.42)2p( 1.56) + C 7 [core]2s( 0.46)2p( 1.67)3p( 0.01) + C 8 [core]2s( 0.52)2p( 1.75) + C 9 [core]2s( 0.46)2p( 1.52) + C 10 [core]2s( 0.47)2p( 1.68) + H 11 1s( 0.39) + H 12 1s( 0.39) + H 13 1s( 0.39) + H 14 1s( 0.37) + H 15 1s( 0.37) + H 16 1s( 0.41) + H 17 1s( 0.39) + + + 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 46.30670 1.69330 23 19 0 6 3 3 + 2 2 0.85 46.61728 1.38272 23 20 0 5 2 3 + 3 2 0.84 46.93521 1.06479 23 21 0 4 1 3 + 4 2 0.80 47.23208 0.76792 23 22 0 3 0 3 + 5 2 0.77 47.23208 0.76792 23 22 0 3 0 3 + 6 2 0.80 47.23208 0.76792 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 22.99875 ( 99.995% of 23) + Valence Lewis 24.23333 ( 96.933% of 25) + ================== ============================= + Total Lewis 47.23208 ( 98.400% of 48) + ----------------------------------------------------- + Valence non-Lewis 0.72575 ( 1.512% of 48) + Rydberg non-Lewis 0.04218 ( 0.088% of 48) + ================== ============================= + Total non-Lewis 0.76792 ( 1.600% of 48) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (1.00000) CR ( 2)Br 1 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 + 3. (1.00000) CR ( 3)Br 1 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 + 4. (1.00000) CR ( 4)Br 1 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 + 5. (0.99999) CR ( 5)Br 1 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 + 6. (1.00000) CR ( 6)Br 1 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 + 7. (1.00000) CR ( 7)Br 1 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 + 8. (1.00000) CR ( 8)Br 1 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 + 9. (1.00000) CR ( 9)Br 1 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 + 10. (0.99983) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (0.99994) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (0.99973) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (0.99990) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (0.99995) 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 + 16. (0.99993) 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 + 17. (0.99992) 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 + 18. (0.99995) 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 + 19. (0.99995) 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 + 20. (0.99992) 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 + 21. (0.99988) 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 + 22. (0.99994) 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 + 23. (0.99992) 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 + 24. (0.99883) LP ( 1)Br 1 s( 84.92%)p 0.18( 15.08%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9215 -0.0101 + 0.0000 0.0000 0.3809 0.0102 0.0000 + 0.0000 -0.0743 -0.0022 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0019 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0044 + 0.0000 0.0007 + 25. (0.99259) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0032 0.0000 + 0.0000 0.0000 -0.1989 0.0030 0.0000 + 0.0000 -0.9799 0.0141 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0080 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0035 + 0.0000 0.0000 + 26. (0.98026) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9999 -0.0127 0.0000 0.0000 0.0000 + -0.0082 0.0000 0.0017 0.0000 0.0000 + 0.0000 0.0000 + 27. (0.99474) BD ( 1)Br 1- C 2 + ( 54.69%) 0.7395*Br 1 s( 15.22%)p 5.54( 84.26%)d 0.03( 0.52%) + 0.0000 0.0000 0.0000 0.3875 0.0450 + 0.0000 0.0000 -0.8981 -0.0473 0.0000 + 0.0000 0.1836 0.0097 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0247 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0577 + 0.0000 -0.0361 + ( 45.31%) 0.6732* C 2 s( 21.06%)p 3.75( 78.94%) + 0.0000 0.4588 -0.0067 0.8701 -0.0410 + -0.1747 0.0084 0.0000 0.0000 + 28. (0.98923) BD ( 1) C 2- C 3 + ( 50.16%) 0.7083* C 2 s( 39.50%)p 1.53( 60.50%) + 0.0000 0.6285 0.0054 -0.1796 0.0042 + 0.7562 0.0303 0.0000 0.0000 + ( 49.84%) 0.7060* C 3 s( 35.40%)p 1.82( 64.60%) + 0.0000 0.5949 0.0111 0.2766 0.0338 + -0.7538 -0.0110 0.0000 0.0000 + 29. (0.85614) BD ( 2) C 2- C 3 + ( 48.93%) 0.6995* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0006 + ( 51.07%) 0.7147* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0098 + 30. (0.98859) BD ( 1) C 2- C 7 + ( 50.07%) 0.7076* C 2 s( 39.40%)p 1.54( 60.60%) + 0.0000 0.6277 0.0039 -0.4574 -0.0070 + -0.6292 -0.0287 0.0000 0.0000 + ( 49.93%) 0.7066* C 7 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5925 0.0102 0.5548 0.0362 + 0.5829 -0.0069 0.0000 0.0000 + 31. (0.98563) BD ( 1) C 3- C 4 + ( 50.64%) 0.7116* C 3 s( 36.18%)p 1.76( 63.82%) + 0.0000 0.6015 0.0046 -0.7754 -0.0143 + 0.1891 0.0302 0.0000 0.0000 + ( 49.36%) 0.7026* C 4 s( 35.13%)p 1.85( 64.87%) + 0.0000 0.5926 0.0077 0.7919 0.0277 + -0.1427 0.0225 0.0000 0.0000 + 32. (0.99179) BD ( 1) C 3- H 11 + ( 61.40%) 0.7836* C 3 s( 28.44%)p 2.52( 71.56%) + 0.0000 0.5332 -0.0123 0.5665 -0.0155 + 0.6280 -0.0115 0.0000 0.0000 + ( 38.60%) 0.6213* H 11 s(100.00%) + 1.0000 0.0021 + 33. (0.98701) BD ( 1) C 4- C 5 + ( 49.48%) 0.7034* C 4 s( 36.17%)p 1.76( 63.83%) + 0.0000 0.6014 0.0084 -0.5526 -0.0332 + -0.5760 -0.0030 0.0000 0.0000 + ( 50.52%) 0.7108* C 5 s( 36.39%)p 1.75( 63.61%) + 0.0000 0.6032 0.0121 0.4901 -0.0127 + 0.6287 0.0193 0.0000 0.0000 + 34. (0.80781) BD ( 2) C 4- C 5 + ( 53.55%) 0.7318* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0145 + ( 46.45%) 0.6815* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 35. (0.99181) BD ( 1) C 4- H 12 + ( 60.71%) 0.7792* C 4 s( 28.72%)p 2.48( 71.28%) + 0.0000 0.5358 -0.0106 -0.2557 0.0049 + 0.8044 -0.0171 0.0000 0.0000 + ( 39.29%) 0.6268* H 12 s(100.00%) + 1.0000 0.0010 + 36. (0.98159) BD ( 1) C 5- C 6 + ( 49.68%) 0.7049* C 5 s( 31.75%)p 2.15( 68.25%) + 0.0000 0.5634 -0.0031 0.2963 0.0057 + -0.7711 -0.0072 0.0000 0.0000 + ( 50.32%) 0.7094* C 6 s( 32.83%)p 2.05( 67.17%) + 0.0000 0.5730 -0.0056 -0.2301 0.0006 + 0.7865 0.0104 0.0000 0.0000 + 37. (0.98518) BD ( 1) C 5- C 10 + ( 50.82%) 0.7129* C 5 s( 31.83%)p 2.14( 68.17%) + 0.0000 0.5641 -0.0033 -0.8195 0.0093 + 0.0971 0.0261 0.0000 0.0000 + ( 49.18%) 0.7013* C 10 s( 31.68%)p 2.16( 68.32%) + 0.0000 0.5628 -0.0021 0.8197 0.0136 + 0.1015 0.0271 0.0000 0.0000 + 38. (0.98429) BD ( 1) C 6- C 7 + ( 50.15%) 0.7082* C 6 s( 36.78%)p 1.72( 63.22%) + 0.0000 0.6063 0.0128 0.7644 0.0030 + -0.2176 -0.0216 0.0000 0.0000 + ( 49.85%) 0.7060* C 7 s( 36.30%)p 1.75( 63.70%) + 0.0000 0.6025 0.0076 -0.7857 -0.0263 + 0.1367 -0.0186 0.0000 0.0000 + 39. (0.84758) BD ( 2) C 6- C 7 + ( 46.74%) 0.6837* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0002 + ( 53.26%) 0.7298* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0128 + 40. (0.98796) BD ( 1) C 6- C 8 + ( 49.48%) 0.7035* C 6 s( 30.36%)p 2.29( 69.64%) + 0.0000 0.5510 -0.0048 -0.6018 0.0276 + -0.5774 -0.0106 0.0000 0.0000 + ( 50.52%) 0.7107* C 8 s( 26.81%)p 2.73( 73.19%) + 0.0000 0.5177 0.0066 0.7187 0.0161 + 0.4637 -0.0027 0.0000 0.0000 + 41. (0.99136) BD ( 1) C 7- H 13 + ( 61.52%) 0.7844* C 7 s( 28.61%)p 2.49( 71.39%) + 0.0000 0.5348 -0.0125 0.2706 -0.0090 + -0.8001 0.0191 0.0000 0.0000 + ( 38.48%) 0.6203* H 13 s(100.00%) + 1.0000 0.0024 + 42. (0.98998) BD ( 1) C 8- C 9 + ( 53.22%) 0.7295* C 8 s( 26.79%)p 2.73( 73.21%) + 0.0000 0.5176 0.0013 -0.6947 -0.0130 + 0.4992 -0.0118 0.0000 0.0000 + ( 46.78%) 0.6840* C 9 s( 30.13%)p 2.32( 69.87%) + 0.0000 0.5489 -0.0036 0.5822 -0.0133 + -0.5987 -0.0321 0.0000 0.0000 + 43. (0.98340) BD ( 1) C 8- H 14 + ( 62.66%) 0.7916* C 8 s( 23.20%)p 3.31( 76.80%) + 0.0000 0.4817 -0.0030 -0.0130 -0.0018 + -0.5175 0.0011 0.7071 -0.0083 + ( 37.34%) 0.6111* H 14 s(100.00%) + 1.0000 0.0075 + 44. (0.98340) BD ( 1) C 8- H 15 + ( 62.66%) 0.7916* C 8 s( 23.20%)p 3.31( 76.80%) + 0.0000 0.4817 -0.0030 -0.0130 -0.0018 + -0.5175 0.0011 -0.7071 0.0083 + ( 37.34%) 0.6111* H 15 s(100.00%) + 1.0000 0.0075 + 45. (0.99139) BD ( 1) C 9- C 10 + ( 48.92%) 0.6994* C 9 s( 38.26%)p 1.61( 61.74%) + 0.0000 0.6184 0.0135 0.1991 -0.0178 + 0.7585 0.0462 0.0000 0.0000 + ( 51.08%) 0.7147* C 10 s( 37.68%)p 1.65( 62.32%) + 0.0000 0.6137 0.0094 -0.3317 -0.0401 + -0.7151 -0.0156 0.0000 0.0000 + 46. (0.95489) BD ( 2) C 9- C 10 + ( 43.84%) 0.6621* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0197 + ( 56.16%) 0.7494* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0203 + 47. (0.99431) BD ( 1) C 9- H 16 + ( 59.44%) 0.7710* C 9 s( 31.59%)p 2.17( 68.41%) + 0.0000 0.5620 -0.0036 -0.7880 0.0098 + -0.2512 0.0017 0.0000 0.0000 + ( 40.56%) 0.6368* H 16 s(100.00%) + 1.0000 -0.0016 + 48. (0.99356) BD ( 1) C 10- H 17 + ( 60.66%) 0.7789* C 10 s( 30.64%)p 2.26( 69.36%) + 0.0000 0.5535 -0.0052 -0.4653 0.0094 + 0.6905 -0.0122 0.0000 0.0000 + ( 39.34%) 0.6272* H 17 s(100.00%) + 1.0000 0.0016 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.01375) BD*( 1)Br 1- C 2 + ( 45.31%) 0.6732*Br 1 s( 15.22%)p 5.54( 84.26%)d 0.03( 0.52%) + 0.0000 0.0000 0.0000 -0.3875 -0.0450 + 0.0000 0.0000 0.8981 0.0473 0.0000 + 0.0000 -0.1836 -0.0097 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0247 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0577 + 0.0000 0.0361 + ( 54.69%) -0.7395* C 2 s( 21.06%)p 3.75( 78.94%) + 0.0000 -0.4588 0.0067 -0.8701 0.0410 + 0.1747 -0.0084 0.0000 0.0000 + 50. (0.01101) BD*( 1) C 2- C 3 + ( 49.84%) 0.7060* C 2 s( 39.50%)p 1.53( 60.50%) + 0.0000 0.6285 0.0054 -0.1796 0.0042 + 0.7562 0.0303 0.0000 0.0000 + ( 50.16%) -0.7083* C 3 s( 35.40%)p 1.82( 64.60%) + 0.0000 0.5949 0.0111 0.2766 0.0338 + -0.7538 -0.0110 0.0000 0.0000 + 51. (0.20033) BD*( 2) C 2- C 3 + ( 51.07%) 0.7147* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0006 + ( 48.93%) -0.6995* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0098 + 52. (0.01096) BD*( 1) C 2- C 7 + ( 49.93%) 0.7066* C 2 s( 39.40%)p 1.54( 60.60%) + 0.0000 0.6277 0.0039 -0.4574 -0.0070 + -0.6292 -0.0287 0.0000 0.0000 + ( 50.07%) -0.7076* C 7 s( 35.11%)p 1.85( 64.89%) + 0.0000 0.5925 0.0102 0.5548 0.0362 + 0.5829 -0.0069 0.0000 0.0000 + 53. (0.00792) BD*( 1) C 3- C 4 + ( 49.36%) 0.7026* C 3 s( 36.18%)p 1.76( 63.82%) + 0.0000 0.6015 0.0046 -0.7754 -0.0143 + 0.1891 0.0302 0.0000 0.0000 + ( 50.64%) -0.7116* C 4 s( 35.13%)p 1.85( 64.87%) + 0.0000 0.5926 0.0077 0.7919 0.0277 + -0.1427 0.0225 0.0000 0.0000 + 54. (0.00575) BD*( 1) C 3- H 11 + ( 38.60%) 0.6213* C 3 s( 28.44%)p 2.52( 71.56%) + 0.0000 -0.5332 0.0123 -0.5665 0.0155 + -0.6280 0.0115 0.0000 0.0000 + ( 61.40%) -0.7836* H 11 s(100.00%) + -1.0000 -0.0021 + 55. (0.01115) BD*( 1) C 4- C 5 + ( 50.52%) 0.7108* C 4 s( 36.17%)p 1.76( 63.83%) + 0.0000 0.6014 0.0084 -0.5526 -0.0332 + -0.5760 -0.0030 0.0000 0.0000 + ( 49.48%) -0.7034* C 5 s( 36.39%)p 1.75( 63.61%) + 0.0000 0.6032 0.0121 0.4901 -0.0127 + 0.6287 0.0193 0.0000 0.0000 + 56. (0.16867) BD*( 2) C 4- C 5 + ( 46.45%) 0.6815* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.9999 0.0145 + ( 53.55%) -0.7318* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0022 + 57. (0.00625) BD*( 1) C 4- H 12 + ( 39.29%) 0.6268* C 4 s( 28.72%)p 2.48( 71.28%) + 0.0000 -0.5358 0.0106 0.2557 -0.0049 + -0.8044 0.0171 0.0000 0.0000 + ( 60.71%) -0.7792* H 12 s(100.00%) + -1.0000 -0.0010 + 58. (0.01283) BD*( 1) C 5- C 6 + ( 50.32%) 0.7094* C 5 s( 31.75%)p 2.15( 68.25%) + 0.0000 -0.5634 0.0031 -0.2963 -0.0057 + 0.7711 0.0072 0.0000 0.0000 + ( 49.68%) -0.7049* C 6 s( 32.83%)p 2.05( 67.17%) + 0.0000 -0.5730 0.0056 0.2301 -0.0006 + -0.7865 -0.0104 0.0000 0.0000 + 59. (0.01143) BD*( 1) C 5- C 10 + ( 49.18%) 0.7013* C 5 s( 31.83%)p 2.14( 68.17%) + 0.0000 -0.5641 0.0033 0.8195 -0.0093 + -0.0971 -0.0261 0.0000 0.0000 + ( 50.82%) -0.7129* C 10 s( 31.68%)p 2.16( 68.32%) + 0.0000 -0.5628 0.0021 -0.8197 -0.0136 + -0.1015 -0.0271 0.0000 0.0000 + 60. (0.01136) BD*( 1) C 6- C 7 + ( 49.85%) 0.7060* C 6 s( 36.78%)p 1.72( 63.22%) + 0.0000 0.6063 0.0128 0.7644 0.0030 + -0.2176 -0.0216 0.0000 0.0000 + ( 50.15%) -0.7082* C 7 s( 36.30%)p 1.75( 63.70%) + 0.0000 0.6025 0.0076 -0.7857 -0.0263 + 0.1367 -0.0186 0.0000 0.0000 + 61. (0.16744) BD*( 2) C 6- C 7 + ( 53.26%) 0.7298* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0002 + ( 46.74%) -0.6837* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0128 + 62. (0.00962) BD*( 1) C 6- C 8 + ( 50.52%) 0.7107* C 6 s( 30.36%)p 2.29( 69.64%) + 0.0000 0.5510 -0.0048 -0.6018 0.0276 + -0.5774 -0.0106 0.0000 0.0000 + ( 49.48%) -0.7035* C 8 s( 26.81%)p 2.73( 73.19%) + 0.0000 0.5177 0.0066 0.7187 0.0161 + 0.4637 -0.0027 0.0000 0.0000 + 63. (0.00677) BD*( 1) C 7- H 13 + ( 38.48%) 0.6203* C 7 s( 28.61%)p 2.49( 71.39%) + 0.0000 -0.5348 0.0125 -0.2706 0.0090 + 0.8001 -0.0191 0.0000 0.0000 + ( 61.52%) -0.7844* H 13 s(100.00%) + -1.0000 -0.0024 + 64. (0.00644) BD*( 1) C 8- C 9 + ( 46.78%) 0.6840* C 8 s( 26.79%)p 2.73( 73.21%) + 0.0000 -0.5176 -0.0013 0.6947 0.0130 + -0.4992 0.0118 0.0000 0.0000 + ( 53.22%) -0.7295* C 9 s( 30.13%)p 2.32( 69.87%) + 0.0000 -0.5489 0.0036 -0.5822 0.0133 + 0.5987 0.0321 0.0000 0.0000 + 65. (0.00578) BD*( 1) C 8- H 14 + ( 37.34%) 0.6111* C 8 s( 23.20%)p 3.31( 76.80%) + 0.0000 -0.4817 0.0030 0.0130 0.0018 + 0.5175 -0.0011 -0.7071 0.0083 + ( 62.66%) -0.7916* H 14 s(100.00%) + -1.0000 -0.0075 + 66. (0.00578) BD*( 1) C 8- H 15 + ( 37.34%) 0.6111* C 8 s( 23.20%)p 3.31( 76.80%) + 0.0000 -0.4817 0.0030 0.0130 0.0018 + 0.5175 -0.0011 0.7071 -0.0083 + ( 62.66%) -0.7916* H 15 s(100.00%) + -1.0000 -0.0075 + 67. (0.00557) BD*( 1) C 9- C 10 + ( 51.08%) 0.7147* C 9 s( 38.26%)p 1.61( 61.74%) + 0.0000 0.6184 0.0135 0.1991 -0.0178 + 0.7585 0.0462 0.0000 0.0000 + ( 48.92%) -0.6994* C 10 s( 37.68%)p 1.65( 62.32%) + 0.0000 0.6137 0.0094 -0.3317 -0.0401 + -0.7151 -0.0156 0.0000 0.0000 + 68. (0.03425) BD*( 2) C 9- C 10 + ( 56.16%) 0.7494* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0197 + ( 43.84%) -0.6621* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0203 + 69. (0.00612) BD*( 1) C 9- H 16 + ( 40.56%) 0.6368* C 9 s( 31.59%)p 2.17( 68.41%) + 0.0000 -0.5620 0.0036 0.7880 -0.0098 + 0.2512 -0.0017 0.0000 0.0000 + ( 59.44%) -0.7710* H 16 s(100.00%) + -1.0000 0.0016 + 70. (0.00658) BD*( 1) C 10- H 17 + ( 39.34%) 0.6272* C 10 s( 30.64%)p 2.26( 69.36%) + 0.0000 -0.5535 0.0052 0.4653 -0.0094 + -0.6905 0.0122 0.0000 0.0000 + ( 60.66%) -0.7789* H 17 s(100.00%) + -1.0000 -0.0016 + 71. (0.00140) RY ( 1)Br 1 s( 0.00%)p 1.00( 9.83%)d 9.17( 90.17%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0039 -0.3136 0.0000 0.0000 0.0000 + 0.9291 0.0000 -0.1962 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00052) RY ( 2)Br 1 s( 0.01%)p 1.00( 70.89%)d 0.41( 29.10%) + 0.0000 0.0000 0.0000 0.0000 0.0078 + 0.0000 0.0000 -0.0014 -0.1745 0.0000 + 0.0000 -0.0073 -0.8237 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.4986 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2060 + 0.0000 0.0040 + 73. (0.00029) RY ( 3)Br 1 s( 21.90%)p 1.96( 43.01%)d 1.60( 35.09%) + 0.0000 0.0000 0.0000 0.0041 0.4680 + 0.0000 0.0000 0.0125 -0.6407 0.0000 + 0.0000 -0.0026 0.1395 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2046 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5022 + 0.0000 0.2382 + 74. (0.00018) RY ( 4)Br 1 s( 1.64%)p22.47( 36.91%)d37.42( 61.45%) + 0.0000 0.0000 0.0000 -0.0255 0.1256 + 0.0000 0.0000 0.0868 -0.5907 0.0000 + 0.0000 -0.0179 0.1107 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2614 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5790 + 0.0000 -0.4593 + 75. (0.00005) RY ( 5)Br 1 s( 0.04%)p99.99( 29.09%)d99.99( 70.87%) + 76. (0.00003) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) + 77. (0.00002) RY ( 7)Br 1 s( 16.97%)p 0.07( 1.27%)d 4.82( 81.77%) + 78. (0.00001) RY ( 8)Br 1 s( 0.00%)p 1.00( 89.82%)d 0.11( 10.18%) + 79. (0.00000) RY ( 9)Br 1 s( 59.30%)p 0.33( 19.51%)d 0.36( 21.19%) + 80. (0.00257) RY ( 1) C 2 s( 0.11%)p99.99( 99.89%) + 0.0000 -0.0041 0.0330 -0.0132 0.0440 + -0.0403 0.9976 0.0000 0.0000 + 81. (0.00233) RY ( 2) C 2 s( 0.81%)p99.99( 99.19%) + 0.0000 -0.0210 0.0874 -0.0330 -0.9945 + 0.0128 0.0409 0.0000 0.0000 + 82. (0.00028) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0006 1.0000 + 83. (0.00021) RY ( 4) C 2 s( 99.12%)p 0.01( 0.88%) + 0.0000 -0.0008 0.9956 0.0119 0.0856 + -0.0026 -0.0367 0.0000 0.0000 + 84. (0.00238) RY ( 1) C 3 s( 0.51%)p99.99( 99.49%) + 0.0000 0.0054 0.0713 -0.0062 -0.8570 + -0.0280 -0.5095 0.0000 0.0000 + 85. (0.00171) RY ( 2) C 3 s( 0.71%)p99.99( 99.29%) + 0.0000 0.0028 0.0843 -0.0335 0.5135 + 0.0266 -0.8529 0.0000 0.0000 + 86. (0.00021) RY ( 3) C 3 s( 98.75%)p 0.01( 1.25%) + 0.0000 -0.0035 0.9937 0.0108 0.0174 + 0.0151 0.1087 0.0000 0.0000 + 87. (0.00015) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0098 1.0000 + 88. (0.00213) RY ( 1) C 4 s( 0.86%)p99.99( 99.14%) + 0.0000 0.0021 0.0929 0.0196 0.0940 + -0.0156 -0.9909 0.0000 0.0000 + 89. (0.00163) RY ( 2) C 4 s( 0.86%)p99.99( 99.14%) + 0.0000 -0.0011 0.0927 0.0404 -0.9911 + 0.0190 -0.0849 0.0000 0.0000 + 90. (0.00018) RY ( 3) C 4 s( 98.26%)p 0.02( 1.74%) + 0.0000 -0.0041 0.9912 -0.0098 0.0840 + 0.0142 0.1005 0.0000 0.0000 + 91. (0.00013) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0145 0.9999 + 92. (0.00235) RY ( 1) C 5 s( 1.44%)p68.25( 98.56%) + 0.0000 0.0217 0.1182 -0.0159 -0.0943 + 0.0178 -0.9880 0.0000 0.0000 + 93. (0.00215) RY ( 2) C 5 s( 1.16%)p85.36( 98.84%) + 0.0000 0.0006 0.1076 0.0101 0.9907 + 0.0120 -0.0817 0.0000 0.0000 + 94. (0.00037) RY ( 3) C 5 s( 97.43%)p 0.03( 2.57%) + 0.0000 -0.0064 0.9871 -0.0070 -0.0965 + -0.0133 0.1270 0.0000 0.0000 + 95. (0.00008) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 96. (0.00207) RY ( 1) C 6 s( 2.65%)p36.71( 97.35%) + 0.0000 -0.0052 0.1628 0.0166 0.7553 + 0.0009 0.6346 0.0000 0.0000 + 97. (0.00172) RY ( 2) C 6 s( 2.28%)p42.90( 97.72%) + 0.0000 0.0208 0.1495 -0.0023 -0.6543 + -0.0241 0.7406 0.0000 0.0000 + 98. (0.00049) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0002 1.0000 + 99. (0.00036) RY ( 4) C 6 s( 95.10%)p 0.05( 4.90%) + 0.0000 -0.0042 0.9752 -0.0167 -0.0256 + 0.0081 -0.2192 0.0000 0.0000 + 100. (0.00254) RY ( 1) C 7 s( 2.13%)p45.86( 97.87%) + 0.0000 0.0037 0.1460 0.0144 -0.6657 + 0.0299 0.7310 0.0000 0.0000 + 101. (0.00178) RY ( 2) C 7 s( 0.09%)p99.99( 99.91%) + 0.0000 -0.0030 0.0295 0.0392 -0.7351 + 0.0029 -0.6762 0.0000 0.0000 + 102. (0.00027) RY ( 3) C 7 s( 97.75%)p 0.02( 2.25%) + 0.0000 -0.0044 0.9887 0.0004 0.1200 + -0.0217 -0.0873 0.0000 0.0000 + 103. (0.00013) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0128 0.9999 + 104. (0.00095) RY ( 1) C 8 s( 1.04%)p95.04( 98.96%) + 0.0000 0.0061 0.1019 -0.0022 -0.2095 + 0.0080 0.9724 0.0000 0.0000 + 105. (0.00073) RY ( 2) C 8 s( 3.58%)p26.90( 96.42%) + 0.0000 0.0011 0.1893 -0.0218 0.9636 + -0.0025 0.1877 0.0000 0.0000 + 106. (0.00015) RY ( 3) C 8 s( 95.37%)p 0.05( 4.63%) + 0.0000 -0.0021 0.9766 0.0005 -0.1650 + -0.0073 -0.1378 0.0000 0.0000 + 107. (0.00004) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 108. (0.00124) RY ( 1) C 9 s( 1.76%)p55.95( 98.24%) + 0.0000 0.0075 0.1323 0.0209 0.9347 + -0.0121 0.3290 0.0000 0.0000 + 109. (0.00086) RY ( 2) C 9 s( 8.32%)p11.01( 91.68%) + 0.0000 -0.0164 0.2880 0.0019 -0.3539 + -0.0547 0.8880 0.0000 0.0000 + 110. (0.00048) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0197 0.9998 + 111. (0.00010) RY ( 4) C 9 s( 89.93%)p 0.11( 10.07%) + 0.0000 -0.0006 0.9483 -0.0072 -0.0227 + 0.0043 -0.3164 0.0000 0.0000 + 112. (0.00185) RY ( 1) C 10 s( 1.84%)p53.31( 98.16%) + 0.0000 0.0003 0.1357 0.0301 0.1351 + 0.0019 -0.9810 0.0000 0.0000 + 113. (0.00109) RY ( 2) C 10 s( 0.18%)p99.99( 99.82%) + 0.0000 0.0118 0.0406 -0.0245 0.9881 + -0.0366 0.1409 0.0000 0.0000 + 114. (0.00012) RY ( 3) C 10 s( 97.98%)p 0.02( 2.02%) + 0.0000 -0.0023 0.9899 -0.0006 -0.0586 + 0.0119 0.1289 0.0000 0.0000 + 115. (0.00010) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 116. (0.00065) RY ( 1) H 11 s(100.00%) + -0.0021 1.0000 + 117. (0.00047) RY ( 1) H 12 s(100.00%) + -0.0010 1.0000 + 118. (0.00067) RY ( 1) H 13 s(100.00%) + -0.0024 1.0000 + 119. (0.00061) RY ( 1) H 14 s(100.00%) + -0.0075 1.0000 + 120. (0.00061) RY ( 1) H 15 s(100.00%) + -0.0075 1.0000 + 121. (0.00035) RY ( 1) H 16 s(100.00%) + 0.0016 1.0000 + 122. (0.00038) RY ( 1) H 17 s(100.00%) + -0.0016 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 258.1 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 0.4 168.2 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.2 2.7 90.0 290.1 2.3 + 29. BD ( 2) C 2- C 3 90.0 107.9 179.8 347.7 90.1 0.2 52.3 90.1 + 30. BD ( 1) C 2- C 7 90.0 229.3 90.0 232.1 2.8 90.0 46.9 2.4 + 31. BD ( 1) C 3- C 4 90.0 167.8 -- -- -- 90.0 349.0 1.1 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.6 2.8 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.2 104.2 90.1 179.9 140.0 90.0 + 36. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.2 2.3 + 37. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.8 6.4 90.0 4.8 4.6 + 38. BD ( 1) C 6- C 7 90.0 347.5 90.0 344.9 2.6 90.0 168.8 1.3 + 39. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.2 90.0 0.2 289.1 90.1 + 40. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.5 6.0 90.0 33.8 3.7 + 42. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.7 4.0 90.0 315.7 4.0 + 45. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.3 3.8 90.0 246.6 4.0 + 46. BD ( 2) C 9- C 10 90.0 70.6 179.7 216.3 90.2 0.3 110.8 90.2 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.25 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.40 3.87 0.050 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.34 2.15 0.034 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 1.43 1.06 0.049 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 1.42 1.06 0.049 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 0.29 1.50 0.027 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 6.84 0.45 0.070 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 0.96 1.32 0.045 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 0.92 1.35 0.045 + 27. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 1.08 1.98 0.058 + 27. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 1.03 1.94 0.056 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 2.28 1.37 0.071 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 1.58 1.39 0.059 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 0.94 1.25 0.043 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 0.85 1.26 0.041 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 0.91 1.25 0.043 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 0.76 2.09 0.050 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 0.45 1.72 0.035 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 0.64 2.00 0.045 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.29 1.75 0.029 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 14.12 0.42 0.098 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 14.19 0.41 0.096 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 0.86 0.98 0.037 + 29. BD ( 2) C 2- C 3 91. RY ( 4) C 4 0.51 1.26 0.032 + 29. BD ( 2) C 2- C 3 103. RY ( 4) C 7 0.54 1.26 0.033 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 2.26 1.37 0.070 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 0.87 1.25 0.042 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 1.86 1.41 0.065 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 1.62 1.21 0.056 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 0.94 1.25 0.043 + 30. BD ( 1) C 2- C 7 84. RY ( 1) C 3 0.54 2.04 0.042 + 30. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.44 1.72 0.035 + 30. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.49 2.23 0.042 + 30. BD ( 1) C 2- C 7 97. RY ( 2) C 6 1.01 2.00 0.057 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 2.17 0.86 0.054 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 1.81 1.34 0.062 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 0.79 1.23 0.039 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.80 1.39 0.063 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 0.73 1.23 0.038 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 1.56 1.28 0.056 + 31. BD ( 1) C 3- C 4 80. RY ( 1) C 2 0.67 1.79 0.044 + 31. BD ( 1) C 3- C 4 81. RY ( 2) C 2 0.59 2.05 0.044 + 31. BD ( 1) C 3- C 4 92. RY ( 1) C 5 1.00 2.12 0.058 + 31. BD ( 1) C 3- C 4 93. RY ( 2) C 5 0.49 2.20 0.041 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.44 0.76 0.023 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.43 1.25 0.029 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 1.28 1.25 0.051 + 32. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 0.50 1.27 0.032 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 1.13 1.30 0.048 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 0.73 1.96 0.048 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 0.65 1.97 0.045 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.68 1.35 0.060 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 0.96 1.22 0.043 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 0.93 1.22 0.043 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 2.18 1.35 0.068 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 1.98 1.27 0.063 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 0.67 1.18 0.036 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.06 1.70 0.054 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.45 2.20 0.040 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.52 1.97 0.040 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 0.70 1.97 0.047 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 20.86 0.34 0.107 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 17.73 0.37 0.103 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 5.94 0.42 0.063 + 34. BD ( 2) C 4- C 5 87. RY ( 4) C 3 0.46 1.21 0.030 + 34. BD ( 2) C 4- C 5 115. RY ( 4) C 10 0.27 1.23 0.023 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 1.28 1.24 0.050 + 35. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.46 1.26 0.030 + 35. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 0.60 1.29 0.035 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 1.40 1.26 0.053 + 35. BD ( 1) C 4- H 12 84. RY ( 1) C 3 0.64 1.92 0.044 + 35. BD ( 1) C 4- H 12 93. RY ( 2) C 5 0.92 2.10 0.055 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 2.18 1.36 0.069 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 1.18 1.20 0.048 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 1.34 1.25 0.052 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 2.17 1.36 0.068 + 36. BD ( 1) C 5- C 6 62. BD*( 1) C 6- C 8 0.93 1.15 0.041 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 1.27 1.19 0.049 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.47 1.15 0.029 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 1.06 1.21 0.045 + 36. BD ( 1) C 5- C 6 89. RY ( 2) C 4 0.89 1.67 0.049 + 36. BD ( 1) C 5- C 6 101. RY ( 2) C 7 1.05 1.70 0.053 + 36. BD ( 1) C 5- C 6 112. RY ( 1) C 10 0.52 1.95 0.040 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 0.61 1.29 0.036 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 1.85 1.32 0.062 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 1.23 1.29 0.050 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 1.19 1.32 0.050 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.43 1.11 0.028 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 0.67 1.11 0.035 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 1.39 1.38 0.055 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 1.98 1.18 0.061 + 37. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.47 1.17 0.030 + 37. BD ( 1) C 5- C 10 88. RY ( 1) C 4 0.90 1.99 0.053 + 37. BD ( 1) C 5- C 10 96. RY ( 1) C 6 0.70 2.14 0.049 + 37. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.25 1.95 0.028 + 37. BD ( 1) C 5- C 10 109. RY ( 2) C 9 0.63 1.56 0.039 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 2.15 0.86 0.054 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 1.93 1.35 0.064 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 2.18 1.36 0.069 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 0.55 1.28 0.034 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 1.34 1.19 0.050 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 1.02 1.23 0.045 + 38. BD ( 1) C 6- C 7 80. RY ( 1) C 2 1.05 1.79 0.055 + 38. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.29 2.05 0.031 + 38. BD ( 1) C 6- C 7 92. RY ( 1) C 5 0.58 2.12 0.044 + 38. BD ( 1) C 6- C 7 93. RY ( 2) C 5 0.45 2.20 0.040 + 38. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.46 1.66 0.035 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 19.48 0.37 0.107 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 14.45 0.41 0.098 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 1.00 0.81 0.036 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 1.00 0.81 0.036 + 39. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.33 1.27 0.026 + 39. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.30 1.33 0.025 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 0.68 1.28 0.037 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 1.25 1.33 0.051 + 40. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 1.00 1.30 0.046 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.42 1.22 0.029 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 1.44 1.33 0.055 + 40. BD ( 1) C 6- C 8 64. BD*( 1) C 8- C 9 0.71 1.12 0.036 + 40. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 14 0.42 1.12 0.028 + 40. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 15 0.42 1.12 0.028 + 40. BD ( 1) C 6- C 8 67. BD*( 1) C 9- C 10 0.33 1.39 0.027 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 1.23 1.18 0.048 + 40. BD ( 1) C 6- C 8 93. RY ( 2) C 5 0.70 2.14 0.049 + 40. BD ( 1) C 6- C 8 100. RY ( 1) C 7 0.86 1.91 0.051 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.42 0.76 0.022 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 1.22 1.25 0.049 + 41. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.43 1.25 0.029 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 1.32 1.27 0.052 + 41. BD ( 1) C 7- H 13 60. BD*( 1) C 6- C 7 0.69 1.29 0.038 + 41. BD ( 1) C 7- H 13 81. RY ( 2) C 2 0.83 1.96 0.051 + 41. BD ( 1) C 7- H 13 96. RY ( 1) C 6 0.97 2.11 0.057 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.46 1.28 0.031 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 0.59 1.20 0.034 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 1.56 1.31 0.057 + 42. BD ( 1) C 8- C 9 62. BD*( 1) C 6- C 8 0.69 1.11 0.035 + 42. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 14 0.44 1.11 0.028 + 42. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 15 0.44 1.11 0.028 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 1.03 1.37 0.047 + 42. BD ( 1) C 8- C 9 69. BD*( 1) C 9- H 16 0.28 1.17 0.023 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 2.11 1.16 0.063 + 42. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.36 1.90 0.033 + 42. BD ( 1) C 8- C 9 113. RY ( 2) C 10 0.80 1.66 0.046 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.26 1.25 0.023 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 2.26 0.66 0.049 + 43. BD ( 1) C 8- H 14 62. BD*( 1) C 6- C 8 0.27 1.07 0.022 + 43. BD ( 1) C 8- H 14 64. BD*( 1) C 8- C 9 0.26 1.07 0.021 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 2.21 0.70 0.050 + 43. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.33 1.58 0.029 + 43. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.34 1.52 0.029 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.26 1.25 0.023 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 2.26 0.66 0.049 + 44. BD ( 1) C 8- H 15 62. BD*( 1) C 6- C 8 0.27 1.07 0.022 + 44. BD ( 1) C 8- H 15 64. BD*( 1) C 8- C 9 0.26 1.07 0.021 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 2.21 0.70 0.050 + 44. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.33 1.58 0.029 + 44. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.34 1.52 0.029 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 1.27 1.40 0.053 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 1.41 1.28 0.054 + 45. BD ( 1) C 9- C 10 62. BD*( 1) C 6- C 8 0.33 1.19 0.025 + 45. BD ( 1) C 9- C 10 64. BD*( 1) C 8- C 9 0.83 1.19 0.040 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 1.24 1.25 0.050 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 1.21 1.25 0.049 + 45. BD ( 1) C 9- C 10 92. RY ( 1) C 5 1.10 2.12 0.061 + 45. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.49 1.64 0.036 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 12.88 0.42 0.093 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 1.45 0.82 0.044 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 1.45 0.82 0.044 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 1.01 1.17 0.043 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 0.44 1.07 0.027 + 47. BD ( 1) C 9- H 16 67. BD*( 1) C 9- C 10 0.78 1.34 0.041 + 47. BD ( 1) C 9- H 16 112. RY ( 1) C 10 0.67 1.87 0.045 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 0.53 1.26 0.033 + 48. BD ( 1) C 10- H 17 59. BD*( 1) C 5- C 10 0.30 1.18 0.024 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 1.20 1.08 0.045 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 0.80 1.35 0.041 + 48. BD ( 1) C 10- H 17 92. RY ( 1) C 5 0.44 2.02 0.038 + 48. BD ( 1) C 10- H 17 108. RY ( 1) C 9 0.68 1.92 0.046 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 1.00000 -21.80139 + 2. CR ( 2)Br 1 1.00000 -449.88739 + 3. CR ( 3)Br 1 1.00000 -79.44862 + 4. CR ( 4)Br 1 1.00000 -6.92042 + 5. CR ( 5)Br 1 0.99999 -55.60152 + 6. CR ( 6)Br 1 1.00000 -6.90905 + 7. CR ( 7)Br 1 1.00000 -55.59868 + 8. CR ( 8)Br 1 1.00000 -6.90800 + 9. CR ( 9)Br 1 1.00000 -55.59834 + 10. CR (10)Br 1 0.99983 -2.61167 + 11. CR (11)Br 1 0.99994 -2.61088 + 12. CR (12)Br 1 1.00000 -2.60202 + 13. CR (13)Br 1 0.99973 -2.61185 73(g) + 14. CR (14)Br 1 0.99990 -2.60481 + 15. CR ( 1) C 2 0.99995 -10.08190 + 16. CR ( 1) C 3 0.99993 -10.06079 + 17. CR ( 1) C 4 0.99992 -10.04738 + 18. CR ( 1) C 5 0.99995 -10.02964 + 19. CR ( 1) C 6 0.99995 -10.04837 + 20. CR ( 1) C 7 0.99992 -10.05972 + 21. CR ( 1) C 8 0.99988 -10.06638 + 22. CR ( 1) C 9 0.99994 -10.01705 + 23. CR ( 1) C 10 0.99992 -10.03447 + 24. LP ( 1)Br 1 0.99883 -0.59691 81(v) + 25. LP ( 2)Br 1 0.99259 -0.21027 50(v),52(v),80(v) + 26. LP ( 3)Br 1 0.98026 -0.20531 51(v) + 27. BD ( 1)Br 1- C 2 0.99474 -0.46016 84(v),100(v),53(v),60(v) + 28. BD ( 1) C 2- C 3 0.98923 -0.52292 52(g),53(g),54(g),63(v) + 57(v),88(v),100(v),89(v) + 101(v) + 29. BD ( 2) C 2- C 3 0.85614 -0.13747 61(v),56(v),71(v),103(v) + 91(v) + 30. BD ( 1) C 2- C 7 0.98859 -0.51944 50(g),60(g),62(v),97(v) + 63(g),54(v),84(v),96(v) + 85(v) + 31. BD ( 1) C 3- C 4 0.98563 -0.49809 49(v),50(g),55(g),59(v) + 92(v),54(g),57(g),80(v) + 81(v),93(v) + 32. BD ( 1) C 3- H 11 0.99179 -0.40679 52(v),55(v),81(v),88(v) + 53(g),49(v),50(g) + 33. BD ( 1) C 4- C 5 0.98701 -0.49170 58(g),59(g),53(g),85(v) + 54(v),57(g),112(v),62(v) + 97(v),96(v) + 34. BD ( 2) C 4- C 5 0.80781 -0.10146 51(v),61(v),68(v),87(v) + 115(v) + 35. BD ( 1) C 4- H 12 0.99181 -0.39617 58(v),50(v),93(v),84(v) + 55(g),53(g) + 36. BD ( 1) C 5- C 6 0.98159 -0.46690 55(g),60(g),59(g),63(v) + 57(v),70(v),101(v),62(g) + 89(v),112(v),64(v) + 37. BD ( 1) C 5- C 10 0.98518 -0.42781 69(v),55(g),67(g),58(g) + 60(v),88(v),96(v),64(v) + 109(v),53(v),70(g),62(v) + 108(v) + 38. BD ( 1) C 6- C 7 0.98429 -0.50319 58(g),49(v),52(g),62(g) + 80(v),63(g),92(v),59(v) + 104(v),93(v),81(v) + 39. BD ( 2) C 6- C 7 0.84758 -0.12636 51(v),56(v),65(v),66(v) + 82(v),95(v) + 40. BD ( 1) C 6- C 8 0.98796 -0.43633 60(g),55(v),69(v),58(g) + 100(v),64(g),93(v),52(v) + 65(g),66(g),59(v),67(v) + 41. BD ( 1) C 7- H 13 0.99136 -0.40478 58(v),50(v),96(v),81(v) + 60(g),52(g),49(v) + 42. BD ( 1) C 8- C 9 0.98998 -0.42068 70(v),60(v),67(g),113(v) + 62(g),59(v),58(v),65(g) + 66(g),97(v),69(g) + 43. BD ( 1) C 8- H 14 0.98340 -0.38464 61(v),68(v),110(v),98(v) + 62(g),58(v),64(g) + 44. BD ( 1) C 8- H 15 0.98340 -0.38464 61(v),68(v),110(v),98(v) + 62(g),58(v),64(g) + 45. BD ( 1) C 9- C 10 0.99139 -0.50377 59(g),55(v),69(g),70(g) + 92(v),64(g),105(v),62(v) + 46. BD ( 2) C 9- C 10 0.95489 -0.13507 56(v),65(v),66(v) + 47. BD ( 1) C 9- H 16 0.99431 -0.38852 59(v),67(g),112(v),62(v) + 48. BD ( 1) C 10- H 17 0.99356 -0.39767 64(v),67(g),108(v),58(v) + 92(v),59(g) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.01375 0.35783 + 50. BD*( 1) C 2- C 3 0.01101 0.84685 + 51. BD*( 2) C 2- C 3 0.20033 0.24303 + 52. BD*( 1) C 2- C 7 0.01096 0.84584 + 53. BD*( 1) C 3- C 4 0.00792 0.86223 + 54. BD*( 1) C 3- H 11 0.00575 0.73025 + 55. BD*( 1) C 4- C 5 0.01115 0.89361 + 56. BD*( 2) C 4- C 5 0.16867 0.28718 + 57. BD*( 1) C 4- H 12 0.00625 0.73319 + 58. BD*( 1) C 5- C 6 0.01283 0.86053 + 59. BD*( 1) C 5- C 10 0.01143 0.78012 + 60. BD*( 1) C 6- C 7 0.01136 0.88986 + 61. BD*( 2) C 6- C 7 0.16744 0.27087 + 62. BD*( 1) C 6- C 8 0.00962 0.68604 + 63. BD*( 1) C 7- H 13 0.00677 0.72792 + 64. BD*( 1) C 8- C 9 0.00644 0.68158 + 65. BD*( 1) C 8- H 14 0.00578 0.68618 + 66. BD*( 1) C 8- H 15 0.00578 0.68618 + 67. BD*( 1) C 9- C 10 0.00557 0.95017 + 68. BD*( 2) C 9- C 10 0.03425 0.31744 + 69. BD*( 1) C 9- H 16 0.00612 0.74768 + 70. BD*( 1) C 10- H 17 0.00658 0.74296 + 71. RY ( 1)Br 1 0.00140 0.84552 + 72. RY ( 2)Br 1 0.00052 0.90335 + 73. RY ( 3)Br 1 0.00029 1.26008 + 74. RY ( 4)Br 1 0.00018 0.99756 + 75. RY ( 5)Br 1 0.00005 1.08494 + 76. RY ( 6)Br 1 0.00003 0.80084 + 77. RY ( 7)Br 1 0.00002 0.82882 + 78. RY ( 8)Br 1 0.00001 0.90992 + 79. RY ( 9)Br 1 0.00000 0.85897 + 80. RY ( 1) C 2 0.00257 1.28723 + 81. RY ( 2) C 2 0.00233 1.55178 + 82. RY ( 3) C 2 0.00028 1.14668 + 83. RY ( 4) C 2 0.00021 0.89571 + 84. RY ( 1) C 3 0.00238 1.52084 + 85. RY ( 2) C 3 0.00171 1.20549 + 86. RY ( 3) C 3 0.00021 0.89878 + 87. RY ( 4) C 3 0.00015 1.11206 + 88. RY ( 1) C 4 0.00213 1.56434 + 89. RY ( 2) C 4 0.00163 1.19943 + 90. RY ( 3) C 4 0.00018 0.91052 + 91. RY ( 4) C 4 0.00013 1.12517 + 92. RY ( 1) C 5 0.00235 1.61861 + 93. RY ( 2) C 5 0.00215 1.70050 + 94. RY ( 3) C 5 0.00037 0.94635 + 95. RY ( 4) C 5 0.00008 1.20706 + 96. RY ( 1) C 6 0.00207 1.70863 + 97. RY ( 2) C 6 0.00172 1.48025 + 98. RY ( 3) C 6 0.00049 1.19698 + 99. RY ( 4) C 6 0.00036 0.95492 + 100. RY ( 1) C 7 0.00254 1.47788 + 101. RY ( 2) C 7 0.00178 1.23026 + 102. RY ( 3) C 7 0.00027 0.89714 + 103. RY ( 4) C 7 0.00013 1.11792 + 104. RY ( 1) C 8 0.00095 1.15584 + 105. RY ( 2) C 8 0.00073 1.13301 + 106. RY ( 3) C 8 0.00015 1.34174 + 107. RY ( 4) C 8 0.00004 1.25930 + 108. RY ( 1) C 9 0.00124 1.52435 + 109. RY ( 2) C 9 0.00086 1.12984 + 110. RY ( 3) C 9 0.00048 1.14021 + 111. RY ( 4) C 9 0.00010 0.95571 + 112. RY ( 1) C 10 0.00185 1.47948 + 113. RY ( 2) C 10 0.00109 1.23755 + 114. RY ( 3) C 10 0.00012 0.90489 + 115. RY ( 4) C 10 0.00010 1.12506 + 116. RY ( 1) H 11 0.00065 0.77328 + 117. RY ( 1) H 12 0.00047 0.78448 + 118. RY ( 1) H 13 0.00067 0.78118 + 119. RY ( 1) H 14 0.00061 0.77422 + 120. RY ( 1) H 15 0.00061 0.77422 + 121. RY ( 1) H 16 0.00035 0.77935 + 122. RY ( 1) H 17 0.00038 0.77671 + ------------------------------- + Total Lewis 47.23208 ( 98.4002%) + Valence non-Lewis 0.72575 ( 1.5120%) + Rydberg non-Lewis 0.04218 ( 0.0879%) + ------------------------------- + Total unit 1 48.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + ALPHA + LONE 1 3 2 1 9 1 END + BOND S 1 2 S 2 3 S 2 7 D 3 4 S 3 11 S 4 5 S 4 12 S 5 6 D 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 S 9 10 S 9 16 S 10 17 END + END + BETA + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + END + $END + + NBO analysis completed in 0.53 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 613677 words (4.68 MB) + Maximum scratch memory used by G16NBO was 38735 words (0.30 MB) + + Opening RunExU unformatted file "/home/rpaton/arbr500/midi/fukui/Gau-2437539.EUF" + Read unf file /home/rpaton/arbr500/midi/fukui/Gau-2437539.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_redcreated by GaussianPrep + NAtoms= 17 NBasis= 122 NBsUse= 122 ICharg= -1 Multip= 2 NE= 97 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2907.00769021 dipole= 1.647835920431 -0.205059911859 0.000003085825 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\UwB97XD\MIDIx\C9H7Br1(1-,2)\RPATON\30-Sep-2024\0\\# + pop=(nbo6,hirshfeld) wb97xd/midix\\arbr37_wb97xd_redcreated by Gaussi + anPrep\\-1,2\Br,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446,0.0000 + 01\C,0,-0.37101,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.904989,0.73 + 4077,0.000001\C,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.896102,0 + .000001\C,0,2.660896,-1.518646,-0.000002\C,0,3.820709,-0.536453,0.0000 + 03\C,0,3.374014,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.000001\H, + 0,1.323319,2.813565,-0.000001\H,0,-0.243878,-1.923353,0.000001\H,0,2.6 + 78712,-2.170892,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4.858615 + ,-0.849924,0.000004\H,0,3.984697,1.625871,-0.000003\\Version=ES64L-G16 + RevC.01\State=2-A\HF=-2907.0076902\S2=0.771726\S2-1=0.\S2A=0.750195\RM + SD=3.296e-09\Dipole=-1.6478359,-0.2050598,-0.0000031\Quadrupole=-13.72 + 25595,8.2064149,5.5161447,0.1944571,-0.0000118,-0.0000037\PG=C01 [X(C9 + H7Br1)]\\@ + The archive entry for this job was punched. + + + The chemist is a guest at the physicist's table and + frequently dines well. + -- Richard Bersohn + Job cpu time: 0 days 0 hours 5 minutes 26.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 13.9 seconds. + File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 30 13:05:03 2024. diff --git a/tests/arbr12/testing/nmr/arbr37_wb97xd_nmr.log b/tests/arbr12/testing/nmr/arbr37_wb97xd_nmr.log new file mode 100644 index 0000000..f2aeac3 --- /dev/null +++ b/tests/arbr12/testing/nmr/arbr37_wb97xd_nmr.log @@ -0,0 +1,534 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr37_wb97xd_nmr.com + Output=arbr37_wb97xd_nmr.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/nmr/Gau-1269823.inp" -scrdir="/home/rpaton/opt/midi/nmr/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 1269824. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 26-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_nmr.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------- + # nmr=giao mpw1pw91/midix + ------------------------- + 1/38=1,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-7/1,2,3,8; + 4//1; + 5/5=2,38=5/2; + 8/6=1,10=90,11=11/1; + 10/13=100,45=16/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/9=1/99; + ---------------------------------------- + arbr37_wb97xd_nmrcreated by GaussianPrep + ---------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RmPW1PW91) = -2907.21979949 A.U. after 14 cycles + NFock= 14 Conv=0.40D-08 -V/T= 2.0018 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 122 + NBasis= 122 NAE= 48 NBE= 48 NFC= 0 NFV= 0 + NROrb= 122 NOA= 48 NOB= 48 NVA= 74 NVB= 74 + Differentiating once with respect to magnetic field using GIAOs. + Electric field/nuclear overlap derivatives assumed to be zero. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 17 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. + 3 vectors produced by pass 0 Test12= 1.18D-13 3.33D-08 XBig12= 2.26D+01 1.58D+00. + AX will form 3 AO Fock derivatives at one time. + 3 vectors produced by pass 1 Test12= 1.18D-13 3.33D-08 XBig12= 1.04D-01 1.71D-01. + 3 vectors produced by pass 2 Test12= 1.18D-13 3.33D-08 XBig12= 4.29D-04 7.73D-03. + 3 vectors produced by pass 3 Test12= 1.18D-13 3.33D-08 XBig12= 1.19D-06 4.30D-04. + 3 vectors produced by pass 4 Test12= 1.18D-13 3.33D-08 XBig12= 7.31D-09 2.77D-05. + 3 vectors produced by pass 5 Test12= 1.18D-13 3.33D-08 XBig12= 2.94D-11 1.74D-06. + 1 vectors produced by pass 6 Test12= 1.18D-13 3.33D-08 XBig12= 1.01D-13 1.07D-07. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 19 with 3 vectors. + Calculating GIAO nuclear magnetic shielding tensors. + SCF GIAO Magnetic shielding tensor (ppm): + 1 Br Isotropic = 2183.5810 Anisotropy = 1137.0871 + XX= 2896.8372 YX= -217.9361 ZX= 0.0010 + XY= -216.0532 YY= 1890.6436 ZY= -0.0001 + XZ= 0.0008 YZ= 0.0009 ZZ= 1763.2624 + Eigenvalues: 1763.2624 1845.8416 2941.6391 + 2 C Isotropic = 81.7306 Anisotropy = 102.9411 + XX= 8.5171 YX= 15.7161 ZX= -0.0000 + XY= 15.8595 YY= 86.3167 ZY= -0.0000 + XZ= -0.0003 YZ= 0.0001 ZZ= 150.3580 + Eigenvalues: 5.4354 89.3985 150.3580 + 3 C Isotropic = 84.6899 Anisotropy = 136.4911 + XX= 45.6091 YX= -37.4508 ZX= -0.0001 + XY= -41.3897 YY= 32.7767 ZY= -0.0001 + XZ= -0.0002 YZ= -0.0003 ZZ= 175.6840 + Eigenvalues: -0.7461 79.1319 175.6840 + 4 C Isotropic = 92.4133 Anisotropy = 143.4419 + XX= 71.8156 YX= 17.8221 ZX= 0.0000 + XY= 15.5109 YY= 17.3830 ZY= -0.0001 + XZ= 0.0002 YZ= -0.0004 ZZ= 188.0412 + Eigenvalues: 12.6854 76.5132 188.0412 + 5 C Isotropic = 75.6161 Anisotropy = 145.1304 + XX= 2.8844 YX= 8.5201 ZX= 0.0003 + XY= 18.4728 YY= 51.5942 ZY= -0.0001 + XZ= 0.0003 YZ= 0.0001 ZZ= 172.3698 + Eigenvalues: -0.6051 55.0838 172.3698 + 6 C Isotropic = 74.9028 Anisotropy = 151.5380 + XX= 28.8694 YX= -21.7411 ZX= 0.0001 + XY= -25.1001 YY= 19.9108 ZY= 0.0002 + XZ= 0.0008 YZ= -0.0005 ZZ= 175.9281 + Eigenvalues: 0.5450 48.2352 175.9281 + 7 C Isotropic = 87.2035 Anisotropy = 126.7086 + XX= 75.3791 YX= 19.2272 ZX= 0.0000 + XY= 20.7041 YY= 14.5555 ZY= 0.0000 + XZ= -0.0000 YZ= 0.0003 ZZ= 171.6759 + Eigenvalues: 8.5873 81.3473 171.6759 + 8 C Isotropic = 163.6690 Anisotropy = 25.7797 + XX= 180.7121 YX= -2.9562 ZX= -0.0001 + XY= -0.3748 YY= 161.4993 ZY= -0.0001 + XZ= -0.0001 YZ= -0.0001 ZZ= 148.7955 + Eigenvalues: 148.7955 161.3560 180.8554 + 9 C Isotropic = 78.4437 Anisotropy = 132.5384 + XX= -8.6907 YX= 8.2613 ZX= -0.0005 + XY= 26.4632 YY= 77.2192 ZY= -0.0000 + XZ= -0.0004 YZ= -0.0004 ZZ= 166.8027 + Eigenvalues: -12.0669 80.5954 166.8027 + 10 C Isotropic = 80.8156 Anisotropy = 115.8801 + XX= 6.3570 YX= 44.0883 ZX= 0.0003 + XY= 22.1176 YY= 78.0208 ZY= -0.0002 + XZ= -0.0001 YZ= -0.0000 ZZ= 158.0690 + Eigenvalues: -6.5935 90.9714 158.0690 + 11 H Isotropic = 25.6504 Anisotropy = 7.0841 + XX= 27.2923 YX= -2.3893 ZX= 0.0000 + XY= -2.0681 YY= 28.7609 ZY= 0.0000 + XZ= -0.0000 YZ= -0.0000 ZZ= 20.8980 + Eigenvalues: 20.8980 25.6801 30.3732 + 12 H Isotropic = 25.6222 Anisotropy = 3.4203 + XX= 27.8980 YX= 0.0327 ZX= 0.0000 + XY= 0.0587 YY= 27.4273 ZY= 0.0000 + XZ= 0.0000 YZ= -0.0000 ZZ= 21.5412 + Eigenvalues: 21.5412 27.4229 27.9024 + 13 H Isotropic = 25.6235 Anisotropy = 8.5839 + XX= 30.4033 YX= 2.2560 ZX= -0.0000 + XY= 2.0943 YY= 26.3280 ZY= 0.0000 + XZ= 0.0000 YZ= 0.0000 ZZ= 20.1391 + Eigenvalues: 20.1391 25.3852 31.3461 + 14 H Isotropic = 29.3648 Anisotropy = 9.0886 + XX= 28.8689 YX= 0.9472 ZX= -0.3130 + XY= 0.7195 YY= 30.5409 ZY= -3.8887 + XZ= -1.1646 YZ= -7.2011 ZZ= 28.6846 + Eigenvalues: 23.9906 28.6799 35.4239 + 15 H Isotropic = 29.3648 Anisotropy = 9.0886 + XX= 28.8690 YX= 0.9472 ZX= 0.3130 + XY= 0.7195 YY= 30.5410 ZY= 3.8887 + XZ= 1.1645 YZ= 7.2011 ZZ= 28.6846 + Eigenvalues: 23.9906 28.6800 35.4239 + 16 H Isotropic = 26.3741 Anisotropy = 2.0282 + XX= 27.3416 YX= -0.6651 ZX= 0.0000 + XY= 1.7309 YY= 26.9881 ZY= -0.0000 + XZ= -0.0000 YZ= -0.0000 ZZ= 24.7927 + Eigenvalues: 24.7927 26.6034 27.7263 + 17 H Isotropic = 26.1127 Anisotropy = 3.1873 + XX= 26.0299 YX= 1.4966 ZX= 0.0000 + XY= -1.2454 YY= 28.2304 ZY= 0.0000 + XZ= -0.0000 YZ= 0.0000 ZZ= 24.0779 + Eigenvalues: 24.0779 26.0227 28.2376 + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.35977 -62.56909 -56.15002 -56.14590 -56.14578 + Alpha occ. eigenvalues -- -10.24430 -10.20575 -10.20501 -10.20208 -10.20190 + Alpha occ. eigenvalues -- -10.19918 -10.19859 -10.19669 -10.19545 -8.84802 + Alpha occ. eigenvalues -- -6.62287 -6.60908 -6.60888 -2.70878 -2.70392 + Alpha occ. eigenvalues -- -2.70380 -2.69236 -2.69231 -0.93274 -0.87972 + Alpha occ. eigenvalues -- -0.81743 -0.79337 -0.74257 -0.72492 -0.64465 + Alpha occ. eigenvalues -- -0.60180 -0.58705 -0.53953 -0.49633 -0.47115 + Alpha occ. eigenvalues -- -0.46898 -0.45469 -0.44283 -0.41038 -0.39871 + Alpha occ. eigenvalues -- -0.38578 -0.37198 -0.35733 -0.33791 -0.29070 + Alpha occ. eigenvalues -- -0.28989 -0.27006 -0.22983 + Alpha virt. eigenvalues -- -0.02498 -0.00202 0.02381 0.05430 0.11931 + Alpha virt. eigenvalues -- 0.12830 0.14036 0.16166 0.16261 0.16962 + Alpha virt. eigenvalues -- 0.18973 0.20161 0.22797 0.24862 0.29960 + Alpha virt. eigenvalues -- 0.31860 0.34805 0.36421 0.40246 0.45520 + Alpha virt. eigenvalues -- 0.47352 0.49572 0.50129 0.52889 0.54907 + Alpha virt. eigenvalues -- 0.55262 0.57215 0.57362 0.58077 0.59702 + Alpha virt. eigenvalues -- 0.61004 0.62857 0.64930 0.67388 0.67993 + Alpha virt. eigenvalues -- 0.70489 0.72055 0.75643 0.78306 0.80703 + Alpha virt. eigenvalues -- 0.82798 0.84710 0.86453 0.86583 0.88104 + Alpha virt. eigenvalues -- 0.89443 0.90580 0.90714 0.91754 0.92141 + Alpha virt. eigenvalues -- 0.93761 0.94103 0.95707 0.96976 0.98565 + Alpha virt. eigenvalues -- 0.99029 1.01078 1.03269 1.03756 1.06990 + Alpha virt. eigenvalues -- 1.07470 1.11469 1.12143 1.15960 1.22301 + Alpha virt. eigenvalues -- 1.30167 1.34906 1.45288 1.50570 1.54525 + Alpha virt. eigenvalues -- 1.60553 1.64030 1.74914 1.90154 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.930424 0.213332 -0.040524 0.002044 0.000404 0.002601 + 2 C 0.213332 5.064358 0.473360 -0.029289 -0.050581 -0.018265 + 3 C -0.040524 0.473360 4.964702 0.502774 -0.032649 -0.039690 + 4 C 0.002044 -0.029289 0.502774 4.875648 0.457059 -0.020772 + 5 C 0.000404 -0.050581 -0.032649 0.457059 5.077782 0.470678 + 6 C 0.002601 -0.018265 -0.039690 -0.020772 0.470678 5.109775 + 7 C -0.042304 0.480174 -0.042174 -0.024179 -0.021234 0.465941 + 8 C -0.000026 0.000275 0.000810 0.001429 -0.065700 0.313671 + 9 C 0.000001 -0.000140 -0.000108 0.001259 -0.079234 -0.102008 + 10 C 0.000002 0.000982 0.000059 0.010062 0.379969 -0.048795 + 11 H 0.001018 -0.022842 0.391078 -0.018468 0.003310 0.000114 + 12 H -0.000066 0.003094 -0.021345 0.393917 -0.022353 0.003129 + 13 H 0.001064 -0.019477 0.002702 -0.000015 0.002790 -0.015781 + 14 H 0.000000 0.000035 -0.000005 -0.000032 0.001705 -0.023591 + 15 H 0.000000 0.000035 -0.000005 -0.000032 0.001705 -0.023591 + 16 H -0.000000 0.000002 0.000001 -0.000032 0.004049 0.003217 + 17 H -0.000000 -0.000010 0.000033 -0.001967 -0.021138 0.002477 + 7 8 9 10 11 12 + 1 Br -0.042304 -0.000026 0.000001 0.000002 0.001018 -0.000066 + 2 C 0.480174 0.000275 -0.000140 0.000982 -0.022842 0.003094 + 3 C -0.042174 0.000810 -0.000108 0.000059 0.391078 -0.021345 + 4 C -0.024179 0.001429 0.001259 0.010062 -0.018468 0.393917 + 5 C -0.021234 -0.065700 -0.079234 0.379969 0.003310 -0.022353 + 6 C 0.465941 0.313671 -0.102008 -0.048795 0.000114 0.003129 + 7 C 4.894220 0.009366 0.002504 0.001187 0.002940 -0.000077 + 8 C 0.009366 5.153204 0.379563 -0.095280 0.000006 -0.000093 + 9 C 0.002504 0.379563 5.032279 0.628108 0.000001 0.000089 + 10 C 0.001187 -0.095280 0.628108 4.880312 -0.000024 -0.004176 + 11 H 0.002940 0.000006 0.000001 -0.000024 0.438673 -0.004295 + 12 H -0.000077 -0.000093 0.000089 -0.004176 -0.004295 0.452453 + 13 H 0.384946 -0.004816 0.000063 -0.000111 -0.000075 0.000009 + 14 H -0.003937 0.372651 -0.029278 0.001097 -0.000000 0.000003 + 15 H -0.003937 0.372651 -0.029278 0.001097 -0.000000 0.000003 + 16 H -0.000029 -0.023292 0.394267 -0.019125 -0.000000 -0.000002 + 17 H -0.000031 0.004241 -0.017027 0.390319 -0.000000 0.001602 + 13 14 15 16 17 + 1 Br 0.001064 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.019477 0.000035 0.000035 0.000002 -0.000010 + 3 C 0.002702 -0.000005 -0.000005 0.000001 0.000033 + 4 C -0.000015 -0.000032 -0.000032 -0.000032 -0.001967 + 5 C 0.002790 0.001705 0.001705 0.004049 -0.021138 + 6 C -0.015781 -0.023591 -0.023591 0.003217 0.002477 + 7 C 0.384946 -0.003937 -0.003937 -0.000029 -0.000031 + 8 C -0.004816 0.372651 0.372651 -0.023292 0.004241 + 9 C 0.000063 -0.029278 -0.029278 0.394267 -0.017027 + 10 C -0.000111 0.001097 0.001097 -0.019125 0.390319 + 11 H -0.000075 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000009 0.000003 0.000003 -0.000002 0.001602 + 13 H 0.441178 0.000799 0.000799 -0.000001 0.000001 + 14 H 0.000799 0.470439 -0.023942 -0.000542 -0.000116 + 15 H 0.000799 -0.023942 0.470439 -0.000542 -0.000116 + 16 H -0.000001 -0.000542 -0.000542 0.441145 -0.003023 + 17 H 0.000001 -0.000116 -0.000116 -0.003023 0.444800 + Mulliken charges: + 1 + 1 Br -0.067970 + 2 C -0.095043 + 3 C -0.159019 + 4 C -0.149408 + 5 C -0.106562 + 6 C -0.079111 + 7 C -0.103375 + 8 C -0.418659 + 9 C -0.181060 + 10 C -0.125682 + 11 H 0.208565 + 12 H 0.198108 + 13 H 0.205925 + 14 H 0.234715 + 15 H 0.234715 + 16 H 0.203906 + 17 H 0.199954 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.067970 + 2 C -0.095043 + 3 C 0.049546 + 4 C 0.048701 + 5 C -0.106562 + 6 C -0.079111 + 7 C 0.102550 + 8 C 0.050771 + 9 C 0.022847 + 10 C 0.074271 + Electronic spatial extent (au): = 2442.8340 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0536 Y= -0.2982 Z= 0.0000 Tot= 2.0751 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.4839 YY= -62.3834 ZZ= -74.2891 + XY= 1.6121 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.5683 YY= 4.6687 ZZ= -7.2370 + XY= 1.6121 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 66.2141 YYY= -2.5830 ZZZ= 0.0000 XYY= 19.4139 + XXY= -6.9544 XXZ= 0.0000 XZZ= 34.7814 YZZ= -6.4294 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2120.9038 YYYY= -462.7070 ZZZZ= -83.7485 XXXY= -13.7140 + XXXZ= 0.0001 YYYX= -20.3353 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -432.1591 XXZZ= -426.3737 YYZZ= -102.0198 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.3524 + N-N= 6.810346449318D+02 E-N=-8.285678221080D+03 KE= 2.901910943594D+03 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RmPW1PW91\MIDIx\C9H7Br1\RPATON\26-Sep-2024\0\\# nmr + =giao mpw1pw91/midix\\arbr37_wb97xd_nmrcreated by GaussianPrep\\0,1\Br + ,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446,0.000001\C,0,-0.37101 + ,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.904989,0.734077,0.000001\C + ,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.896102,0.000001\C,0,2.6 + 60896,-1.518646,-0.000002\C,0,3.820709,-0.536453,0.000003\C,0,3.374014 + ,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.000001\H,0,1.323319,2.81 + 3565,-0.000001\H,0,-0.243878,-1.923353,0.000001\H,0,2.678712,-2.170892 + ,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4.858615,-0.849924,0.00 + 0004\H,0,3.984697,1.625871,-0.000003\\Version=ES64L-G16RevC.01\State=1 + -A\HF=-2907.2197995\RMSD=3.961e-09\Dipole=0.8079438,-0.1173068,-0.0000 + 03\Quadrupole=1.9094362,3.4710788,-5.380515,-1.1985841,-0.000009,0.000 + 0006\PG=C01 [X(C9H7Br1)]\\@ + The archive entry for this job was punched. + + + Children are likely to live up to what you believe of them. + -- Lady Bird Johnson + Job cpu time: 0 days 0 hours 2 minutes 33.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 7.7 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Thu Sep 26 13:00:23 2024. diff --git a/tests/arbr12/testing/popn/arbr37_wb97xd_popn.log b/tests/arbr12/testing/popn/arbr37_wb97xd_popn.log new file mode 100644 index 0000000..782519c --- /dev/null +++ b/tests/arbr12/testing/popn/arbr37_wb97xd_popn.log @@ -0,0 +1,2059 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=popn/arbr37_wb97xd_popn.com + Output=popn/arbr37_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/midi/Gau-800705.inp" -scrdir="/home/rpaton/opt/midi/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 800706. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 25-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/midix + ------------------------------------------------ + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=20,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr37_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -2.65976 -0.21838 0. + C -0.79795 0.16045 0. + C -0.37101 1.48505 0. + C 0.99068 1.77831 0. + C 1.90499 0.73408 0. + C 1.45985 -0.59698 0. + C 0.11049 -0.8961 0. + C 2.6609 -1.51865 0. + C 3.82071 -0.53645 0. + C 3.37401 0.72926 0. + H -1.10454 2.28531 0. + H 1.32332 2.81357 0. + H -0.24388 -1.92335 0. + H 2.67871 -2.17089 -0.88601 + H 2.67871 -2.1709 0.886 + H 4.85862 -0.84992 0. + H 3.9847 1.62587 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.659761 -0.218383 0.000000 + 2 6 0 -0.797947 0.160446 0.000001 + 3 6 0 -0.371010 1.485051 0.000000 + 4 6 0 0.990678 1.778306 0.000000 + 5 6 0 1.904989 0.734077 0.000001 + 6 6 0 1.459851 -0.596984 0.000001 + 7 6 0 0.110486 -0.896102 0.000001 + 8 6 0 2.660896 -1.518646 -0.000002 + 9 6 0 3.820709 -0.536453 0.000003 + 10 6 0 3.374014 0.729264 -0.000002 + 11 1 0 -1.104539 2.285307 -0.000001 + 12 1 0 1.323319 2.813565 -0.000001 + 13 1 0 -0.243878 -1.923353 0.000001 + 14 1 0 2.678712 -2.170892 -0.886013 + 15 1 0 2.678713 -2.170898 0.886003 + 16 1 0 4.858615 -0.849924 0.000004 + 17 1 0 3.984697 1.625871 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.899964 0.000000 + 3 C 2.853081 1.391709 0.000000 + 4 C 4.160826 2.411773 1.392908 0.000000 + 5 C 4.663059 2.763135 2.396692 1.387940 0.000000 + 6 C 4.136973 2.381460 2.772530 2.421183 1.403521 + 7 C 2.851942 1.393393 2.429347 2.815528 2.424402 + 8 C 5.477232 3.844860 4.267862 3.695879 2.376164 + 9 C 6.488271 4.670937 4.653707 3.656116 2.298745 + 10 C 6.107739 4.210560 3.820526 2.603993 1.469033 + 11 H 2.947402 2.146866 1.085576 2.155687 3.385790 + 12 H 5.005760 3.396882 2.153068 1.087387 2.159308 + 13 H 2.956926 2.156203 3.410774 3.902103 3.417538 + 14 H 5.752965 4.278705 4.842700 4.385276 3.134089 + 15 H 5.752966 4.278706 4.842703 4.385279 3.134091 + 16 H 7.544854 5.746089 5.727223 4.676380 3.351562 + 17 H 6.895658 5.002115 4.357983 2.997897 2.262848 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.382121 0.000000 + 8 C 1.513925 2.625291 0.000000 + 9 C 2.361634 3.727613 1.519825 0.000000 + 10 C 2.328724 3.645878 2.358312 1.342228 0.000000 + 11 H 3.857940 3.405532 5.352435 5.676301 4.741171 + 12 H 3.413281 3.902895 4.534001 4.178466 2.923980 + 13 H 2.159154 1.086655 2.932831 4.294690 4.486148 + 14 H 2.178951 3.000982 1.100344 2.181874 3.111168 + 15 H 2.178951 3.000982 1.100343 2.181871 3.111171 + 16 H 3.408163 4.748354 2.297207 1.084211 2.167458 + 17 H 3.363916 4.622754 3.411808 2.168533 1.084822 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.484663 0.000000 + 13 H 4.295760 4.989439 0.000000 + 14 H 5.912336 5.240889 3.063956 0.000000 + 15 H 5.912340 5.240894 3.063954 1.772016 0.000000 + 16 H 6.737127 5.091117 5.214181 2.698511 2.698507 + 17 H 5.131781 2.914370 5.520674 4.111693 4.111697 + 16 17 + 16 H 0.000000 + 17 H 2.625508 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.659761 -0.218383 0.000000 + 2 6 0 0.797947 0.160446 -0.000001 + 3 6 0 0.371010 1.485051 0.000000 + 4 6 0 -0.990678 1.778306 0.000000 + 5 6 0 -1.904989 0.734077 -0.000001 + 6 6 0 -1.459851 -0.596984 -0.000001 + 7 6 0 -0.110486 -0.896102 -0.000001 + 8 6 0 -2.660896 -1.518646 0.000002 + 9 6 0 -3.820709 -0.536453 -0.000003 + 10 6 0 -3.374014 0.729264 0.000002 + 11 1 0 1.104539 2.285307 0.000001 + 12 1 0 -1.323319 2.813565 0.000001 + 13 1 0 0.243878 -1.923353 -0.000001 + 14 1 0 -2.678712 -2.170892 0.886013 + 15 1 0 -2.678713 -2.170898 -0.886003 + 16 1 0 -4.858615 -0.849924 -0.000004 + 17 1 0 -3.984697 1.625871 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2058653 0.4606604 0.4038017 + Standard basis: MIDIx (5D, 7F) + There are 124 symmetry adapted cartesian basis functions of A symmetry. + There are 122 symmetry adapted basis functions of A symmetry. + 122 basis functions, 219 primitive gaussians, 124 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 681.0346449318 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 681.0254101165 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 122 RedAO= T EigKep= 1.14D-03 NBF= 122 + NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 + ExpMin= 1.47D-01 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2907.05024433 A.U. after 14 cycles + NFock= 14 Conv=0.97D-08 -V/T= 2.0018 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -480.14270 -62.57661 -56.16557 -56.16134 -56.16120 + Alpha occ. eigenvalues -- -10.29068 -10.25200 -10.25127 -10.24897 -10.24876 + Alpha occ. eigenvalues -- -10.24623 -10.24575 -10.24359 -10.24209 -8.88505 + Alpha occ. eigenvalues -- -6.66983 -6.65561 -6.65549 -2.77292 -2.76797 + Alpha occ. eigenvalues -- -2.76778 -2.75609 -2.75604 -1.00586 -0.95333 + Alpha occ. eigenvalues -- -0.89158 -0.86719 -0.81610 -0.79819 -0.71739 + Alpha occ. eigenvalues -- -0.67383 -0.65978 -0.61132 -0.56718 -0.54193 + Alpha occ. eigenvalues -- -0.54130 -0.52469 -0.51168 -0.47866 -0.47131 + Alpha occ. eigenvalues -- -0.45368 -0.43735 -0.42411 -0.40686 -0.35903 + Alpha occ. eigenvalues -- -0.35766 -0.33347 -0.29096 + Alpha virt. eigenvalues -- 0.03905 0.06446 0.09377 0.12458 0.19485 + Alpha virt. eigenvalues -- 0.20342 0.21590 0.23723 0.23788 0.24621 + Alpha virt. eigenvalues -- 0.26609 0.27767 0.30101 0.32169 0.37318 + Alpha virt. eigenvalues -- 0.39195 0.42165 0.43670 0.47739 0.52942 + Alpha virt. eigenvalues -- 0.54797 0.56889 0.57354 0.60270 0.62264 + Alpha virt. eigenvalues -- 0.62647 0.64705 0.64884 0.65472 0.67049 + Alpha virt. eigenvalues -- 0.68333 0.70119 0.72308 0.74783 0.75565 + Alpha virt. eigenvalues -- 0.78041 0.79551 0.83042 0.85802 0.88190 + Alpha virt. eigenvalues -- 0.90240 0.92243 0.93969 0.93973 0.95545 + Alpha virt. eigenvalues -- 0.96897 0.98080 0.98310 0.99144 0.99728 + Alpha virt. eigenvalues -- 1.01390 1.01563 1.03330 1.04638 1.06161 + Alpha virt. eigenvalues -- 1.06525 1.08664 1.10761 1.11263 1.14377 + Alpha virt. eigenvalues -- 1.14871 1.18992 1.19647 1.23457 1.29845 + Alpha virt. eigenvalues -- 1.37761 1.42429 1.52835 1.58156 1.62123 + Alpha virt. eigenvalues -- 1.68043 1.71571 1.82466 1.97653 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.938389 0.212249 -0.039049 0.001777 0.000390 0.002300 + 2 C 0.212249 5.049122 0.474331 -0.030013 -0.048551 -0.020110 + 3 C -0.039049 0.474331 4.957493 0.502213 -0.032746 -0.038582 + 4 C 0.001777 -0.030013 0.502213 4.877855 0.457757 -0.019793 + 5 C 0.000390 -0.048551 -0.032746 0.457757 5.068849 0.469621 + 6 C 0.002300 -0.020110 -0.038582 -0.019793 0.469621 5.104407 + 7 C -0.040788 0.481728 -0.039083 -0.023970 -0.020196 0.465951 + 8 C -0.000022 0.000016 0.000785 0.001084 -0.062202 0.311866 + 9 C 0.000000 -0.000117 -0.000089 0.000949 -0.078153 -0.101567 + 10 C 0.000001 0.000900 -0.000154 0.009515 0.372531 -0.047222 + 11 H 0.000672 -0.022225 0.394264 -0.018114 0.002954 0.000104 + 12 H -0.000054 0.002774 -0.020600 0.396578 -0.021445 0.002732 + 13 H 0.000722 -0.018890 0.002313 0.000010 0.002432 -0.015509 + 14 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 15 H 0.000000 0.000043 -0.000006 -0.000022 0.001426 -0.022366 + 16 H -0.000000 0.000002 0.000001 -0.000026 0.003536 0.002927 + 17 H -0.000000 -0.000009 0.000037 -0.001942 -0.020124 0.002183 + 7 8 9 10 11 12 + 1 Br -0.040788 -0.000022 0.000000 0.000001 0.000672 -0.000054 + 2 C 0.481728 0.000016 -0.000117 0.000900 -0.022225 0.002774 + 3 C -0.039083 0.000785 -0.000089 -0.000154 0.394264 -0.020600 + 4 C -0.023970 0.001084 0.000949 0.009515 -0.018114 0.396578 + 5 C -0.020196 -0.062202 -0.078153 0.372531 0.002954 -0.021445 + 6 C 0.465951 0.311866 -0.101567 -0.047222 0.000104 0.002732 + 7 C 4.893052 0.009066 0.002175 0.000998 0.002539 -0.000062 + 8 C 0.009066 5.126913 0.376299 -0.093282 0.000004 -0.000073 + 9 C 0.002175 0.376299 5.030257 0.629638 0.000000 0.000087 + 10 C 0.000998 -0.093282 0.629638 4.886318 -0.000017 -0.003870 + 11 H 0.002539 0.000004 0.000000 -0.000017 0.435399 -0.003971 + 12 H -0.000062 -0.000073 0.000087 -0.003870 -0.003971 0.448446 + 13 H 0.388497 -0.004384 0.000065 -0.000095 -0.000059 0.000006 + 14 H -0.003815 0.377500 -0.027814 0.000961 -0.000000 0.000002 + 15 H -0.003815 0.377500 -0.027815 0.000961 -0.000000 0.000002 + 16 H -0.000023 -0.021889 0.395769 -0.017784 -0.000000 -0.000001 + 17 H -0.000023 0.003716 -0.015917 0.392766 -0.000000 0.001398 + 13 14 15 16 17 + 1 Br 0.000722 0.000000 0.000000 -0.000000 -0.000000 + 2 C -0.018890 0.000043 0.000043 0.000002 -0.000009 + 3 C 0.002313 -0.000006 -0.000006 0.000001 0.000037 + 4 C 0.000010 -0.000022 -0.000022 -0.000026 -0.001942 + 5 C 0.002432 0.001426 0.001426 0.003536 -0.020124 + 6 C -0.015509 -0.022366 -0.022366 0.002927 0.002183 + 7 C 0.388497 -0.003815 -0.003815 -0.000023 -0.000023 + 8 C -0.004384 0.377500 0.377500 -0.021889 0.003716 + 9 C 0.000065 -0.027814 -0.027815 0.395769 -0.015917 + 10 C -0.000095 0.000961 0.000961 -0.017784 0.392766 + 11 H -0.000059 -0.000000 -0.000000 -0.000000 -0.000000 + 12 H 0.000006 0.000002 0.000002 -0.000001 0.001398 + 13 H 0.437486 0.000692 0.000692 -0.000001 0.000001 + 14 H 0.000692 0.467325 -0.022752 -0.000559 -0.000098 + 15 H 0.000692 -0.022752 0.467325 -0.000559 -0.000098 + 16 H -0.000001 -0.000559 -0.000559 0.437364 -0.002813 + 17 H 0.000001 -0.000098 -0.000098 -0.002813 0.440481 + Mulliken charges: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C -0.161125 + 4 C -0.153835 + 5 C -0.097505 + 6 C -0.074577 + 7 C -0.112230 + 8 C -0.402900 + 9 C -0.183768 + 10 C -0.132164 + 11 H 0.208449 + 12 H 0.198050 + 13 H 0.206022 + 14 H 0.229483 + 15 H 0.229483 + 16 H 0.204058 + 17 H 0.200441 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.076588 + 2 C -0.081294 + 3 C 0.047325 + 4 C 0.044215 + 5 C -0.097505 + 6 C -0.074577 + 7 C 0.093792 + 8 C 0.056067 + 9 C 0.020290 + 10 C 0.068277 + Electronic spatial extent (au): = 2442.8595 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.0995 Y= -0.2836 Z= 0.0000 Tot= 2.1185 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -64.6677 YY= -62.3356 ZZ= -74.1874 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.3959 YY= 4.7279 ZZ= -7.1238 + XY= 1.6262 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 65.2891 YYY= -2.4427 ZZZ= 0.0000 XYY= 19.1763 + XXY= -6.9467 XXZ= 0.0000 XZZ= 34.4149 YZZ= -6.4076 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2121.9393 YYYY= -461.4436 ZZZZ= -83.5764 XXXY= -12.9878 + XXXZ= 0.0001 YYYX= -20.3529 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= -0.0000 XXYY= -431.8102 XXZZ= -426.2131 YYZZ= -101.7716 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.4886 + N-N= 6.810254101165D+02 E-N=-8.285605718052D+03 KE= 2.901855662613D+03 + There are a total of 386936 grid points. + ElSum from density= 95.9999899158 + ElSum from atomic densities= 96.0000595849 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 Br 17.527211 17.527211 0.026442 -0.003361 0.000000 + 2 C 2.997666 2.997666 0.049520 -0.011409 -0.000000 + 3 C 3.023807 3.023807 0.007555 0.037192 0.000000 + 4 C 3.019650 3.019650 -0.012747 0.045905 0.000000 + 5 C 3.007326 3.007326 -0.033302 0.025293 -0.000000 + 6 C 3.001742 3.001742 -0.032598 -0.050078 0.000000 + 7 C 3.024010 3.024010 -0.000704 -0.041525 0.000000 + 8 C 3.019447 3.019447 -0.002777 -0.003678 0.000000 + 9 C 3.019059 3.019059 -0.022536 -0.092163 -0.000000 + 10 C 3.024145 3.024145 0.016242 0.088100 0.000000 + 11 H 0.477175 0.477175 0.095713 0.132909 0.000000 + 12 H 0.476762 0.476762 -0.046648 0.155427 0.000000 + 13 H 0.476783 0.476783 0.037923 -0.157551 -0.000000 + 14 H 0.476644 0.476644 -0.004189 -0.098589 0.120560 + 15 H 0.476644 0.476644 -0.004189 -0.098589 -0.120559 + 16 H 0.476423 0.476423 -0.157788 -0.050193 -0.000000 + 17 H 0.475502 0.475502 -0.092370 0.136921 0.000000 + Tot 47.999995 47.999995 -0.176452 0.014612 0.000001 + + Dip from Atomic Chgs -0.649574 -0.126161 0.000002 + Total Dipole -0.826026 -0.111549 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.054421 0.000000 0.026442 -0.003361 0.000000 -0.039663 + 2 C 0.004668 0.000000 0.049520 -0.011409 -0.000000 -0.016420 + 3 C -0.047613 0.000000 0.007555 0.037192 0.000000 -0.100859 + 4 C -0.039300 0.000000 -0.012747 0.045905 0.000000 -0.091365 + 5 C -0.014651 0.000000 -0.033302 0.025293 -0.000000 -0.021781 + 6 C -0.003484 0.000000 -0.032598 -0.050078 0.000000 -0.013921 + 7 C -0.048021 0.000000 -0.000704 -0.041525 0.000000 -0.098580 + 8 C -0.038893 0.000000 -0.002777 -0.003678 0.000000 -0.135109 + 9 C -0.038118 0.000000 -0.022536 -0.092163 -0.000000 -0.096353 + 10 C -0.048291 0.000000 0.016242 0.088100 0.000000 -0.101178 + 11 H 0.045650 0.000000 0.095713 0.132909 0.000000 0.102250 + 12 H 0.046477 0.000000 -0.046648 0.155427 0.000000 0.102304 + 13 H 0.046434 0.000000 0.037923 -0.157551 -0.000000 0.103274 + 14 H 0.046713 0.000000 -0.004189 -0.098589 0.120560 0.100805 + 15 H 0.046713 0.000000 -0.004189 -0.098589 -0.120559 0.100804 + 16 H 0.047153 0.000000 -0.157788 -0.050193 -0.000000 0.101698 + 17 H 0.048996 0.000000 -0.092370 0.136921 0.000000 0.104103 + Tot 0.000010 0.000000 -0.176452 0.014612 0.000001 0.000010 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.054421 -0.039663 + 2 C 0.004668 -0.016420 + 3 C -0.001963 0.001391 + 4 C 0.007177 0.010939 + 5 C -0.014651 -0.021781 + 6 C -0.003484 -0.013921 + 7 C -0.001586 0.004694 + 8 C 0.054532 0.066500 + 9 C 0.009035 0.005346 + 10 C 0.000705 0.002925 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.524225861519E-02 + EQQ+QD+DD= 0.524225861519E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/midi/Gau-800706.EIn" + output file "/home/rpaton/opt/midi/Gau-800706.EOu" + message file "/home/rpaton/opt/midi/Gau-800706.EMs" + fchk file "/home/rpaton/opt/midi/Gau-800706.EFC" + mat. el file "/home/rpaton/opt/midi/Gau-800706.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 127 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 127 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7503 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 7503 length 7503 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 7503 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 14884 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 22509 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 122 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 14884 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7503 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7503 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7503 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/midi/Gau-800706 + + Job title: arbr37_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 3s) 2.00000 -20.20939 + 2 Br 1 s Cor( 1s) 2.00000 -451.69566 + 3 Br 1 s Cor( 2s) 1.99999 -79.69856 + 4 Br 1 s Val( 4s) 1.87012 -0.76434 + 5 Br 1 s Ryd( 5s) 0.00286 0.85450 + 6 Br 1 px Cor( 3p) 2.00000 -7.16810 + 7 Br 1 px Cor( 2p) 1.99999 -55.66605 + 8 Br 1 px Val( 4p) 1.15377 -0.23255 + 9 Br 1 px Ryd( 5p) 0.00343 0.74025 + 10 Br 1 py Cor( 3p) 2.00000 -7.15460 + 11 Br 1 py Cor( 2p) 1.99999 -55.66270 + 12 Br 1 py Val( 4p) 1.94663 -0.35212 + 13 Br 1 py Ryd( 5p) 0.00140 0.76962 + 14 Br 1 pz Cor( 3p) 2.00000 -7.15413 + 15 Br 1 pz Cor( 2p) 2.00000 -55.66254 + 16 Br 1 pz Val( 4p) 1.94588 -0.35239 + 17 Br 1 pz Ryd( 5p) 0.00075 0.73441 + 18 Br 1 dxy Cor( 3d) 1.99965 -2.76740 + 19 Br 1 dxy Ryd( 4d) 0.00133 0.93540 + 20 Br 1 dxz Cor( 3d) 1.99988 -2.76707 + 21 Br 1 dxz Ryd( 4d) 0.00217 0.72197 + 22 Br 1 dyz Cor( 3d) 1.99999 -2.75650 + 23 Br 1 dyz Ryd( 4d) 0.00013 0.65489 + 24 Br 1 dx2y2 Cor( 3d) 1.99946 -2.76757 + 25 Br 1 dx2y2 Ryd( 4d) 0.00433 0.99512 + 26 Br 1 dz2 Cor( 3d) 1.99980 -2.75997 + 27 Br 1 dz2 Ryd( 4d) 0.00160 0.76797 + + 28 C 2 s Cor( 1s) 1.99989 -10.28891 + 29 C 2 s Val( 2s) 0.93439 -0.13783 + 30 C 2 s Ryd( 3s) 0.00053 0.72499 + 31 C 2 px Val( 2p) 0.99539 -0.11690 + 32 C 2 px Ryd( 3p) 0.00665 1.35456 + 33 C 2 py Val( 2p) 1.10921 -0.05858 + 34 C 2 py Ryd( 3p) 0.00754 1.11896 + 35 C 2 pz Val( 2p) 1.07817 -0.15307 + 36 C 2 pz Ryd( 3p) 0.00075 0.95286 + + 37 C 3 s Cor( 1s) 1.99986 -10.24310 + 38 C 3 s Val( 2s) 0.94595 -0.07895 + 39 C 3 s Ryd( 3s) 0.00092 0.74094 + 40 C 3 px Val( 2p) 1.14097 -0.04338 + 41 C 3 px Ryd( 3p) 0.00625 1.17542 + 42 C 3 py Val( 2p) 1.14842 -0.05594 + 43 C 3 py Ryd( 3p) 0.00514 1.21432 + 44 C 3 pz Val( 2p) 1.00818 -0.11986 + 45 C 3 pz Ryd( 3p) 0.00043 0.93645 + + 46 C 4 s Cor( 1s) 1.99984 -10.24252 + 47 C 4 s Val( 2s) 0.93682 -0.06306 + 48 C 4 s Ryd( 3s) 0.00076 0.74246 + 49 C 4 px Val( 2p) 1.07705 -0.01683 + 50 C 4 px Ryd( 3p) 0.00506 1.05615 + 51 C 4 py Val( 2p) 1.19787 -0.06038 + 52 C 4 py Ryd( 3p) 0.00544 1.35647 + 53 C 4 pz Val( 2p) 1.00329 -0.11628 + 54 C 4 pz Ryd( 3p) 0.00039 0.93803 + + 55 C 5 s Cor( 1s) 1.99990 -10.24573 + 56 C 5 s Val( 2s) 0.85329 -0.02138 + 57 C 5 s Ryd( 3s) 0.00103 0.75110 + 58 C 5 px Val( 2p) 1.09638 -0.03658 + 59 C 5 px Ryd( 3p) 0.00473 1.51411 + 60 C 5 py Val( 2p) 1.10183 -0.03012 + 61 C 5 py Ryd( 3p) 0.00543 1.41350 + 62 C 5 pz Val( 2p) 1.00463 -0.11168 + 63 C 5 pz Ryd( 3p) 0.00015 1.00150 + + 64 C 6 s Cor( 1s) 1.99991 -10.24899 + 65 C 6 s Val( 2s) 0.84735 -0.02981 + 66 C 6 s Ryd( 3s) 0.00107 0.75166 + 67 C 6 px Val( 2p) 1.09418 -0.02701 + 68 C 6 px Ryd( 3p) 0.00488 1.49434 + 69 C 6 py Val( 2p) 1.06707 -0.03392 + 70 C 6 py Ryd( 3p) 0.00416 1.33623 + 71 C 6 pz Val( 2p) 0.98825 -0.11161 + 72 C 6 pz Ryd( 3p) 0.00098 1.00393 + + 73 C 7 s Cor( 1s) 1.99984 -10.24564 + 74 C 7 s Val( 2s) 0.93383 -0.06310 + 75 C 7 s Ryd( 3s) 0.00115 0.72981 + 76 C 7 px Val( 2p) 1.08438 -0.02402 + 77 C 7 px Ryd( 3p) 0.00622 1.02474 + 78 C 7 py Val( 2p) 1.20580 -0.07574 + 79 C 7 py Ryd( 3p) 0.00573 1.34466 + 80 C 7 pz Val( 2p) 1.00625 -0.12015 + 81 C 7 pz Ryd( 3p) 0.00035 0.93831 + + 82 C 8 s Cor( 1s) 1.99976 -10.24778 + 83 C 8 s Val( 2s) 1.03984 -0.16981 + 84 C 8 s Ryd( 3s) 0.00048 1.17949 + 85 C 8 px Val( 2p) 1.04557 -0.08093 + 86 C 8 px Ryd( 3p) 0.00212 0.95906 + 87 C 8 py Val( 2p) 1.18366 -0.10402 + 88 C 8 py Ryd( 3p) 0.00204 0.96809 + 89 C 8 pz Val( 2p) 1.27029 -0.12976 + 90 C 8 pz Ryd( 3p) 0.00044 1.07571 + + 91 C 9 s Cor( 1s) 1.99989 -10.24122 + 92 C 9 s Val( 2s) 0.97209 -0.10753 + 93 C 9 s Ryd( 3s) 0.00066 0.74167 + 94 C 9 px Val( 2p) 1.16926 -0.05851 + 95 C 9 px Ryd( 3p) 0.00378 1.33337 + 96 C 9 py Val( 2p) 1.06161 -0.02974 + 97 C 9 py Ryd( 3p) 0.00414 0.97648 + 98 C 9 pz Val( 2p) 0.99319 -0.11978 + 99 C 9 pz Ryd( 3p) 0.00124 0.92732 + + 100 C 10 s Cor( 1s) 1.99985 -10.23911 + 101 C 10 s Val( 2s) 0.95992 -0.08167 + 102 C 10 s Ryd( 3s) 0.00049 0.72854 + 103 C 10 px Val( 2p) 1.07362 -0.03109 + 104 C 10 px Ryd( 3p) 0.00437 1.10691 + 105 C 10 py Val( 2p) 1.18980 -0.05720 + 106 C 10 py Ryd( 3p) 0.00512 1.24617 + 107 C 10 pz Val( 2p) 1.01298 -0.11855 + 108 C 10 pz Ryd( 3p) 0.00041 0.92935 + + 109 H 11 s Val( 1s) 0.73395 0.14704 + 110 H 11 s Ryd( 2s) 0.00117 0.62000 + + 111 H 12 s Val( 1s) 0.74361 0.13988 + 112 H 12 s Ryd( 2s) 0.00078 0.62029 + + 113 H 13 s Val( 1s) 0.73463 0.14098 + 114 H 13 s Ryd( 2s) 0.00119 0.62316 + + 115 H 14 s Val( 1s) 0.71260 0.12125 + 116 H 14 s Ryd( 2s) 0.00092 0.61307 + + 117 H 15 s Val( 1s) 0.71260 0.12125 + 118 H 15 s Ryd( 2s) 0.00092 0.61307 + + 119 H 16 s Val( 1s) 0.74829 0.14149 + 120 H 16 s Ryd( 2s) 0.00058 0.59862 + + 121 H 17 s Val( 1s) 0.74443 0.14371 + 122 H 17 s Ryd( 2s) 0.00062 0.60705 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.06682 27.99876 6.91641 0.01801 34.93318 + C 2 -0.13252 1.99989 4.11716 0.01548 6.13252 + C 3 -0.25612 1.99986 4.24351 0.01274 6.25612 + C 4 -0.22651 1.99984 4.21503 0.01164 6.22651 + C 5 -0.06738 1.99990 4.05613 0.01134 6.06738 + C 6 -0.00785 1.99991 3.99685 0.01109 6.00785 + C 7 -0.24355 1.99984 4.23026 0.01346 6.24355 + C 8 -0.54421 1.99976 4.53937 0.00508 6.54421 + C 9 -0.20586 1.99989 4.19616 0.00982 6.20586 + C 10 -0.24654 1.99985 4.23632 0.01038 6.24654 + H 11 0.26488 0.00000 0.73395 0.00117 0.73512 + H 12 0.25561 0.00000 0.74361 0.00078 0.74439 + H 13 0.26418 0.00000 0.73463 0.00119 0.73582 + H 14 0.28649 0.00000 0.71260 0.00092 0.71351 + H 15 0.28649 0.00000 0.71260 0.00092 0.71351 + H 16 0.25113 0.00000 0.74829 0.00058 0.74887 + H 17 0.25495 0.00000 0.74443 0.00062 0.74505 + ==================================================================== + * Total * 0.00000 45.99750 49.87728 0.12522 96.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99750 ( 99.9946% of 46) + Valence 49.87728 ( 99.7546% of 50) + Natural Minimal Basis 95.87478 ( 99.8696% of 96) + Natural Rydberg Basis 0.12522 ( 0.1304% of 96) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.87)4p( 5.05)4d( 0.01)5p( 0.01) + C 2 [core]2s( 0.93)2p( 3.18)3p( 0.01) + C 3 [core]2s( 0.95)2p( 3.30)3p( 0.01) + C 4 [core]2s( 0.94)2p( 3.28)3p( 0.01) + C 5 [core]2s( 0.85)2p( 3.20)3p( 0.01) + C 6 [core]2s( 0.85)2p( 3.15)3p( 0.01) + C 7 [core]2s( 0.93)2p( 3.30)3p( 0.01) + C 8 [core]2s( 1.04)2p( 3.50) + C 9 [core]2s( 0.97)2p( 3.22)3p( 0.01) + C 10 [core]2s( 0.96)2p( 3.28)3p( 0.01) + H 11 1s( 0.73) + H 12 1s( 0.74) + H 13 1s( 0.73) + H 14 1s( 0.71) + H 15 1s( 0.71) + H 16 1s( 0.75) + H 17 1s( 0.74) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0326 0.0354 0.0116 0.0111 0.0110 0.0345 0.0013 0.0037 + 2. C 1.0326 0.0000 1.4048 0.0141 0.0917 0.0143 1.3930 0.0072 0.0256 + 3. C 0.0354 1.4048 0.0000 1.4315 0.0117 0.1015 0.0149 0.0012 0.0007 + 4. C 0.0116 0.0141 1.4315 0.0000 1.3771 0.0140 0.1039 0.0055 0.0446 + 5. C 0.0111 0.0917 0.0117 1.3771 0.0000 1.3237 0.0132 0.0124 0.0118 + 6. C 0.0110 0.0143 0.1015 0.0140 1.3237 0.0000 1.4261 1.0089 0.0423 + 7. C 0.0345 1.3930 0.0149 0.1039 0.0132 1.4261 0.0000 0.0121 0.0057 + 8. C 0.0013 0.0072 0.0012 0.0055 0.0124 1.0089 0.0121 0.0000 1.0254 + 9. C 0.0037 0.0256 0.0007 0.0446 0.0118 0.0423 0.0057 1.0254 0.0000 + 10. C 0.0004 0.0007 0.0078 0.0128 1.0808 0.0100 0.0062 0.0127 1.8459 + 11. H 0.0048 0.0041 0.9030 0.0047 0.0057 0.0002 0.0058 0.0002 0.0001 + 12. H 0.0009 0.0058 0.0043 0.9078 0.0043 0.0071 0.0001 0.0004 0.0001 + 13. H 0.0048 0.0042 0.0057 0.0001 0.0071 0.0052 0.9007 0.0026 0.0000 + 14. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 15. H 0.0001 0.0005 0.0027 0.0007 0.0077 0.0036 0.0047 0.8785 0.0030 + 16. H 0.0001 0.0002 0.0002 0.0001 0.0088 0.0051 0.0001 0.0013 0.9149 + 17. H 0.0000 0.0000 0.0000 0.0004 0.0023 0.0046 0.0001 0.0105 0.0062 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0004 0.0048 0.0009 0.0048 0.0001 0.0001 0.0001 0.0000 + 2. C 0.0007 0.0041 0.0058 0.0042 0.0005 0.0005 0.0002 0.0000 + 3. C 0.0078 0.9030 0.0043 0.0057 0.0027 0.0027 0.0002 0.0000 + 4. C 0.0128 0.0047 0.9078 0.0001 0.0007 0.0007 0.0001 0.0004 + 5. C 1.0808 0.0057 0.0043 0.0071 0.0077 0.0077 0.0088 0.0023 + 6. C 0.0100 0.0002 0.0071 0.0052 0.0036 0.0036 0.0051 0.0046 + 7. C 0.0062 0.0058 0.0001 0.9007 0.0047 0.0047 0.0001 0.0001 + 8. C 0.0127 0.0002 0.0004 0.0026 0.8785 0.8785 0.0013 0.0105 + 9. C 1.8459 0.0001 0.0001 0.0000 0.0030 0.0030 0.9149 0.0062 + 10. C 0.0000 0.0002 0.0020 0.0002 0.0163 0.0163 0.0054 0.9097 + 11. H 0.0002 0.0000 0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 + 12. H 0.0020 0.0022 0.0000 0.0003 0.0001 0.0001 0.0000 0.0003 + 13. H 0.0002 0.0003 0.0003 0.0000 0.0001 0.0001 0.0000 0.0002 + 14. H 0.0163 0.0000 0.0001 0.0001 0.0000 0.0012 0.0001 0.0001 + 15. H 0.0163 0.0000 0.0001 0.0001 0.0012 0.0000 0.0001 0.0001 + 16. H 0.0054 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0013 + 17. H 0.9097 0.0000 0.0003 0.0002 0.0001 0.0001 0.0013 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1524 + 2. C 3.9993 + 3. C 3.9279 + 4. C 3.9296 + 5. C 3.9772 + 6. C 3.9811 + 7. C 3.9257 + 8. C 3.8586 + 9. C 3.9331 + 10. C 3.9275 + 11. H 0.9316 + 12. H 0.9358 + 13. H 0.9320 + 14. H 0.9192 + 15. H 0.9192 + 16. H 0.9378 + 17. H 0.9359 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0162 0.1881 0.1078 0.1053 0.1049 0.1857 0.0354 0.0612 + 2. C 1.0162 0.0000 1.1852 0.1189 0.3029 0.1196 1.1802 0.0848 0.1600 + 3. C 0.1881 1.1852 0.0000 1.1964 0.1080 0.3185 0.1220 0.0339 0.0266 + 4. C 0.1078 0.1189 1.1964 0.0000 1.1735 0.1182 0.3224 0.0745 0.2111 + 5. C 0.1053 0.3029 0.1080 1.1735 0.0000 1.1505 0.1148 0.1116 0.1086 + 6. C 0.1049 0.1196 0.3185 0.1182 1.1505 0.0000 1.1942 1.0044 0.2058 + 7. C 0.1857 1.1802 0.1220 0.3224 0.1148 1.1942 0.0000 0.1100 0.0755 + 8. C 0.0354 0.0848 0.0339 0.0745 0.1116 1.0044 0.1100 0.0000 1.0126 + 9. C 0.0612 0.1600 0.0266 0.2111 0.1086 0.2058 0.0755 1.0126 0.0000 + 10. C 0.0195 0.0259 0.0881 0.1132 1.0396 0.0999 0.0789 0.1127 1.3586 + 11. H 0.0696 0.0644 0.9503 0.0684 0.0757 0.0146 0.0759 0.0140 0.0110 + 12. H 0.0307 0.0760 0.0655 0.9528 0.0658 0.0840 0.0101 0.0196 0.0098 + 13. H 0.0694 0.0648 0.0758 0.0121 0.0846 0.0724 0.9491 0.0512 0.0069 + 14. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 15. H 0.0099 0.0217 0.0517 0.0262 0.0875 0.0597 0.0684 0.9373 0.0545 + 16. H 0.0090 0.0131 0.0148 0.0097 0.0936 0.0713 0.0075 0.0359 0.9565 + 17. H 0.0017 0.0061 0.0058 0.0192 0.0484 0.0677 0.0093 0.1025 0.0786 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0195 0.0696 0.0307 0.0694 0.0099 0.0099 0.0090 0.0017 + 2. C 0.0259 0.0644 0.0760 0.0648 0.0217 0.0217 0.0131 0.0061 + 3. C 0.0881 0.9503 0.0655 0.0758 0.0517 0.0517 0.0148 0.0058 + 4. C 0.1132 0.0684 0.9528 0.0121 0.0262 0.0262 0.0097 0.0192 + 5. C 1.0396 0.0757 0.0658 0.0846 0.0875 0.0875 0.0936 0.0484 + 6. C 0.0999 0.0146 0.0840 0.0724 0.0597 0.0597 0.0713 0.0677 + 7. C 0.0789 0.0759 0.0101 0.9491 0.0684 0.0684 0.0075 0.0093 + 8. C 0.1127 0.0140 0.0196 0.0512 0.9373 0.9373 0.0359 0.1025 + 9. C 1.3586 0.0110 0.0098 0.0069 0.0545 0.0545 0.9565 0.0786 + 10. C 0.0000 0.0144 0.0449 0.0145 0.1278 0.1278 0.0738 0.9538 + 11. H 0.0144 0.0000 0.0474 0.0182 0.0010 0.0010 0.0061 0.0026 + 12. H 0.0449 0.0474 0.0000 0.0173 0.0086 0.0086 0.0066 0.0171 + 13. H 0.0145 0.0182 0.0173 0.0000 0.0093 0.0093 0.0063 0.0150 + 14. H 0.1278 0.0010 0.0086 0.0093 0.0000 0.0349 0.0115 0.0117 + 15. H 0.1278 0.0010 0.0086 0.0093 0.0349 0.0000 0.0115 0.0117 + 16. H 0.0738 0.0061 0.0066 0.0063 0.0115 0.0115 0.0000 0.0356 + 17. H 0.9538 0.0026 0.0171 0.0150 0.0117 0.0117 0.0356 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 92.53755 3.46245 23 19 0 6 3 3 + 2 2 1.69 93.14644 2.85356 23 20 0 5 2 3 + 3 2 1.68 93.14644 2.85356 23 20 0 5 2 3 + 4 2 1.67 93.81086 2.18914 23 21 0 4 1 3 + 5 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + 6 2 1.60 94.44324 1.55676 23 22 0 3 0 3 + 7 2 1.63 94.44324 1.55676 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 45.99750 ( 99.995% of 46) + Valence Lewis 48.44574 ( 96.891% of 50) + ================== ============================= + Total Lewis 94.44324 ( 98.378% of 96) + ----------------------------------------------------- + Valence non-Lewis 1.47019 ( 1.531% of 96) + Rydberg non-Lewis 0.08656 ( 0.090% of 96) + ================== ============================= + Total non-Lewis 1.55676 ( 1.622% of 96) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 2. (2.00000) CR ( 2)Br 1 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 + 3. (1.99999) CR ( 3)Br 1 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 + 4. (2.00000) CR ( 4)Br 1 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 + 5. (1.99999) CR ( 5)Br 1 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 + 6. (2.00000) CR ( 6)Br 1 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 + 7. (1.99999) CR ( 7)Br 1 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 + 8. (2.00000) CR ( 8)Br 1 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 + 9. (2.00000) CR ( 9)Br 1 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 + 10. (1.99965) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 11. (1.99988) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 12. (1.99999) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 13. (1.99946) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 14. (1.99980) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 + 15. (1.99989) 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 + 16. (1.99986) 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 + 17. (1.99984) 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 + 18. (1.99990) 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 + 19. (1.99991) 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 + 20. (1.99984) 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 + 21. (1.99976) 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 + 22. (1.99989) 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 + 23. (1.99985) 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 + 24. (1.99729) LP ( 1)Br 1 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9342 -0.0096 + 0.0000 0.0000 0.3496 0.0132 0.0000 + 0.0000 -0.0693 -0.0027 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0016 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0037 + 0.0000 0.0009 + 25. (1.98206) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0019 -0.0002 + 0.0000 0.0000 -0.1993 0.0033 0.0000 + 0.0000 -0.9797 0.0157 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0133 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0055 + 0.0000 -0.0001 + 26. (1.94674) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.9998 -0.0140 0.0000 0.0000 0.0000 + -0.0154 0.0000 0.0030 0.0000 0.0000 + 0.0000 0.0000 + 27. (1.98760) BD ( 1)Br 1- C 2 + ( 49.92%) 0.7065*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 0.3558 0.0508 + 0.0000 0.0000 -0.9095 -0.0536 0.0000 + 0.0000 0.1857 0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0629 + 0.0000 -0.0389 + ( 50.08%) 0.7077* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 0.4719 -0.0092 0.8630 -0.0459 + -0.1740 0.0096 0.0000 0.0000 + 28. (1.98068) BD ( 1) C 2- C 3 + ( 50.97%) 0.7139* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 49.03%) 0.7002* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 29. (1.69073) BD ( 2) C 2- C 3 + ( 52.70%) 0.7259* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0042 + ( 47.30%) 0.6878* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0049 + 30. (1.97911) BD ( 1) C 2- C 7 + ( 50.72%) 0.7122* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 49.28%) 0.7020* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 31. (1.97352) BD ( 1) C 3- C 4 + ( 50.15%) 0.7082* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 49.85%) 0.7060* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 32. (1.98219) BD ( 1) C 3- H 11 + ( 63.32%) 0.7957* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 0.5427 -0.0140 0.5629 -0.0182 + 0.6228 -0.0147 0.0000 0.0000 + ( 36.68%) 0.6057* H 11 s(100.00%) + 1.0000 0.0025 + 33. (1.97606) BD ( 1) C 4- C 5 + ( 48.67%) 0.6976* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 51.33%) 0.7165* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 34. (1.63702) BD ( 2) C 4- C 5 + ( 49.95%) 0.7068* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 50.05%) 0.7074* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 35. (1.98278) BD ( 1) C 4- H 12 + ( 62.85%) 0.7928* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 0.5425 -0.0126 -0.2565 0.0087 + 0.7995 -0.0210 0.0000 0.0000 + ( 37.15%) 0.6095* H 12 s(100.00%) + 1.0000 0.0020 + 36. (1.96637) BD ( 1) C 5- C 6 + ( 50.14%) 0.7081* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 0.5627 -0.0044 0.2959 0.0054 + -0.7718 -0.0038 0.0000 0.0000 + ( 49.86%) 0.7061* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 0.5681 -0.0037 -0.2312 0.0010 + 0.7898 0.0097 0.0000 0.0000 + 37. (1.97393) BD ( 1) C 5- C 10 + ( 51.58%) 0.7182* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 0.5629 -0.0040 -0.8204 0.0133 + 0.0958 0.0270 0.0000 0.0000 + ( 48.42%) 0.6958* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 0.5581 0.0008 0.8236 0.0125 + 0.0953 0.0309 0.0000 0.0000 + 38. (1.97096) BD ( 1) C 6- C 7 + ( 50.77%) 0.7126* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 49.23%) 0.7016* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 39. (1.67075) BD ( 2) C 6- C 7 + ( 49.33%) 0.7023* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 50.67%) 0.7118* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 40. (1.97713) BD ( 1) C 6- C 8 + ( 50.37%) 0.7097* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 49.63%) 0.7045* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 41. (1.98153) BD ( 1) C 7- H 13 + ( 63.33%) 0.7958* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 0.5431 -0.0145 0.2695 -0.0089 + -0.7947 0.0233 0.0000 0.0000 + ( 36.67%) 0.6056* H 13 s(100.00%) + 1.0000 0.0027 + 42. (1.98195) BD ( 1) C 8- C 9 + ( 51.49%) 0.7176* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 0.5092 0.0032 -0.6954 -0.0170 + 0.5067 -0.0111 0.0000 0.0000 + ( 48.51%) 0.6965* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 0.5479 -0.0075 0.5848 -0.0210 + -0.5970 -0.0302 0.0000 0.0000 + 43. (1.96332) BD ( 1) C 8- H 14 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 0.7070 -0.0115 + ( 35.93%) 0.5994* H 14 s(100.00%) + 1.0000 0.0014 + 44. (1.96332) BD ( 1) C 8- H 15 + ( 64.07%) 0.8004* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 0.4882 -0.0039 -0.0151 -0.0016 + -0.5113 -0.0003 -0.7070 0.0115 + ( 35.93%) 0.5994* H 15 s(100.00%) + 1.0000 0.0014 + 45. (1.98472) BD ( 1) C 9- C 10 + ( 49.59%) 0.7042* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 50.41%) 0.7100* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 46. (1.92161) BD ( 2) C 9- C 10 + ( 49.46%) 0.7033* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 50.54%) 0.7109* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 47. (1.98792) BD ( 1) C 9- H 16 + ( 62.69%) 0.7918* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 0.5684 -0.0051 -0.7844 0.0171 + -0.2474 0.0037 0.0000 0.0000 + ( 37.31%) 0.6108* H 16 s(100.00%) + 1.0000 0.0019 + 48. (1.98645) BD ( 1) C 10- H 17 + ( 62.91%) 0.7932* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 0.5639 -0.0080 -0.4608 0.0107 + 0.6850 -0.0183 0.0000 0.0000 + ( 37.09%) 0.6090* H 17 s(100.00%) + 1.0000 0.0022 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.02396) BD*( 1)Br 1- C 2 + ( 50.08%) 0.7077*Br 1 s( 12.92%)p 6.69( 86.46%)d 0.05( 0.62%) + 0.0000 0.0000 0.0000 -0.3558 -0.0508 + 0.0000 0.0000 0.9095 0.0536 0.0000 + 0.0000 -0.1857 -0.0109 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0267 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0629 + 0.0000 0.0389 + ( 49.92%) -0.7065* C 2 s( 22.27%)p 3.49( 77.73%) + 0.0000 -0.4719 0.0092 -0.8630 0.0459 + 0.1740 -0.0096 0.0000 0.0000 + 50. (0.02170) BD*( 1) C 2- C 3 + ( 49.03%) 0.7002* C 2 s( 38.95%)p 1.57( 61.05%) + 0.0000 0.6241 0.0050 -0.1883 0.0085 + 0.7577 0.0293 0.0000 0.0000 + ( 50.97%) -0.7139* C 3 s( 34.86%)p 1.87( 65.14%) + 0.0000 0.5903 0.0137 0.2719 0.0360 + -0.7590 -0.0104 0.0000 0.0000 + 51. (0.39568) BD*( 2) C 2- C 3 + ( 47.30%) 0.6878* C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 -0.0042 + ( 52.70%) -0.7259* C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -1.0000 0.0049 + 52. (0.02166) BD*( 1) C 2- C 7 + ( 49.28%) 0.7020* C 2 s( 38.75%)p 1.58( 61.25%) + 0.0000 0.6225 0.0039 -0.4667 -0.0026 + -0.6275 -0.0296 0.0000 0.0000 + ( 50.72%) -0.7122* C 7 s( 34.72%)p 1.88( 65.28%) + 0.0000 0.5891 0.0118 0.5519 0.0378 + 0.5889 -0.0085 0.0000 0.0000 + 53. (0.01507) BD*( 1) C 3- C 4 + ( 49.85%) 0.7060* C 3 s( 35.71%)p 1.80( 64.29%) + 0.0000 0.5975 0.0058 -0.7796 -0.0127 + 0.1844 0.0329 0.0000 0.0000 + ( 50.15%) -0.7082* C 4 s( 35.21%)p 1.84( 64.79%) + 0.0000 0.5933 0.0060 0.7903 0.0249 + -0.1485 0.0256 0.0000 0.0000 + 54. (0.01081) BD*( 1) C 3- H 11 + ( 36.68%) 0.6057* C 3 s( 29.47%)p 2.39( 70.53%) + 0.0000 -0.5427 0.0140 -0.5629 0.0182 + -0.6228 0.0147 0.0000 0.0000 + ( 63.32%) -0.7957* H 11 s(100.00%) + -1.0000 -0.0025 + 55. (0.02166) BD*( 1) C 4- C 5 + ( 51.33%) 0.7165* C 4 s( 35.38%)p 1.83( 64.62%) + 0.0000 0.5947 0.0121 -0.5546 -0.0344 + -0.5809 -0.0014 0.0000 0.0000 + ( 48.67%) -0.6976* C 5 s( 36.61%)p 1.73( 63.39%) + 0.0000 0.6050 0.0101 0.4886 -0.0148 + 0.6282 0.0162 0.0000 0.0000 + 56. (0.37103) BD*( 2) C 4- C 5 + ( 50.05%) 0.7074* C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0081 + ( 49.95%) -0.7068* C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0022 + 57. (0.01130) BD*( 1) C 4- H 12 + ( 37.15%) 0.6095* C 4 s( 29.45%)p 2.40( 70.55%) + 0.0000 -0.5425 0.0126 0.2565 -0.0087 + -0.7995 0.0210 0.0000 0.0000 + ( 62.85%) -0.7928* H 12 s(100.00%) + -1.0000 -0.0020 + 58. (0.02592) BD*( 1) C 5- C 6 + ( 49.86%) 0.7061* C 5 s( 31.67%)p 2.16( 68.33%) + 0.0000 -0.5627 0.0044 -0.2959 -0.0054 + 0.7718 0.0038 0.0000 0.0000 + ( 50.14%) -0.7081* C 6 s( 32.28%)p 2.10( 67.72%) + 0.0000 -0.5681 0.0037 0.2312 -0.0010 + -0.7898 -0.0097 0.0000 0.0000 + 59. (0.02259) BD*( 1) C 5- C 10 + ( 48.42%) 0.6958* C 5 s( 31.68%)p 2.16( 68.32%) + 0.0000 -0.5629 0.0040 0.8204 -0.0133 + -0.0958 -0.0270 0.0000 0.0000 + ( 51.58%) -0.7182* C 10 s( 31.15%)p 2.21( 68.85%) + 0.0000 -0.5581 -0.0008 -0.8236 -0.0125 + -0.0953 -0.0309 0.0000 0.0000 + 60. (0.02212) BD*( 1) C 6- C 7 + ( 49.23%) 0.7016* C 6 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0115 0.7637 -0.0001 + -0.2139 -0.0223 0.0000 0.0000 + ( 50.77%) -0.7126* C 7 s( 35.80%)p 1.79( 64.20%) + 0.0000 0.5983 0.0102 -0.7880 -0.0268 + 0.1412 -0.0212 0.0000 0.0000 + 61. (0.32383) BD*( 2) C 6- C 7 + ( 50.67%) 0.7118* C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0003 + ( 49.33%) -0.7023* C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 -0.0085 + 62. (0.01881) BD*( 1) C 6- C 8 + ( 49.63%) 0.7045* C 6 s( 30.65%)p 2.26( 69.35%) + 0.0000 0.5535 -0.0068 -0.6021 0.0319 + -0.5744 -0.0101 0.0000 0.0000 + ( 50.37%) -0.7097* C 8 s( 26.41%)p 2.79( 73.59%) + 0.0000 0.5138 0.0086 0.7178 0.0191 + 0.4693 -0.0019 0.0000 0.0000 + 63. (0.01258) BD*( 1) C 7- H 13 + ( 36.67%) 0.6056* C 7 s( 29.52%)p 2.39( 70.48%) + 0.0000 -0.5431 0.0145 -0.2695 0.0089 + 0.7947 -0.0233 0.0000 0.0000 + ( 63.33%) -0.7958* H 13 s(100.00%) + -1.0000 -0.0027 + 64. (0.01172) BD*( 1) C 8- C 9 + ( 48.51%) 0.6965* C 8 s( 25.93%)p 2.86( 74.07%) + 0.0000 -0.5092 -0.0032 0.6954 0.0170 + -0.5067 0.0111 0.0000 0.0000 + ( 51.49%) -0.7176* C 9 s( 30.03%)p 2.33( 69.97%) + 0.0000 -0.5479 0.0075 -0.5848 0.0210 + 0.5970 0.0302 0.0000 0.0000 + 65. (0.01110) BD*( 1) C 8- H 14 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 -0.7070 0.0115 + ( 64.07%) -0.8004* H 14 s(100.00%) + -1.0000 -0.0014 + 66. (0.01110) BD*( 1) C 8- H 15 + ( 35.93%) 0.5994* C 8 s( 23.83%)p 3.20( 76.17%) + 0.0000 -0.4882 0.0039 0.0151 0.0016 + 0.5113 0.0003 0.7070 -0.0115 + ( 64.07%) -0.8004* H 15 s(100.00%) + -1.0000 -0.0014 + 67. (0.00983) BD*( 1) C 9- C 10 + ( 50.41%) 0.7100* C 9 s( 37.65%)p 1.66( 62.35%) + 0.0000 0.6135 0.0135 0.2040 -0.0216 + 0.7614 0.0416 0.0000 0.0000 + ( 49.59%) -0.7042* C 10 s( 37.05%)p 1.70( 62.95%) + 0.0000 0.6086 0.0108 -0.3279 -0.0423 + -0.7211 -0.0128 0.0000 0.0000 + 68. (0.08503) BD*( 2) C 9- C 10 + ( 50.54%) 0.7109* C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9998 -0.0181 + ( 49.46%) -0.7033* C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0159 + 69. (0.01045) BD*( 1) C 9- H 16 + ( 37.31%) 0.6108* C 9 s( 32.31%)p 2.09( 67.69%) + 0.0000 -0.5684 0.0051 0.7844 -0.0171 + 0.2474 -0.0037 0.0000 0.0000 + ( 62.69%) -0.7918* H 16 s(100.00%) + -1.0000 -0.0019 + 70. (0.01223) BD*( 1) C 10- H 17 + ( 37.09%) 0.6090* C 10 s( 31.80%)p 2.14( 68.20%) + 0.0000 -0.5639 0.0080 0.4608 -0.0107 + -0.6850 0.0183 0.0000 0.0000 + ( 62.91%) -0.7932* H 17 s(100.00%) + -1.0000 -0.0022 + 71. (0.00213) RY ( 1)Br 1 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0086 -0.4077 0.0000 0.0000 0.0000 + 0.8941 0.0000 -0.1853 0.0000 0.0000 + 0.0000 0.0000 + 72. (0.00095) RY ( 2)Br 1 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) + 0.0000 0.0000 0.0000 0.0004 0.0046 + 0.0000 0.0000 -0.0026 -0.1798 0.0000 + 0.0000 -0.0080 -0.8852 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.3995 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1561 + 0.0000 0.0076 + 73. (0.00059) RY ( 3)Br 1 s( 22.57%)p 1.69( 38.24%)d 1.74( 39.19%) + 0.0000 0.0000 0.0000 0.0065 0.4750 + 0.0000 0.0000 0.0118 -0.6043 0.0000 + 0.0000 -0.0025 0.1310 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.2138 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.5270 + 0.0000 0.2615 + 74. (0.00024) RY ( 4)Br 1 s( 3.44%)p11.18( 38.40%)d16.93( 58.16%) + 0.0000 0.0000 0.0000 -0.0246 0.1837 + 0.0000 0.0000 0.0984 -0.6043 0.0000 + 0.0000 -0.0212 0.0934 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.2718 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.5465 + 0.0000 -0.4572 + 75. (0.00010) RY ( 5)Br 1 s( 0.06%)p99.99( 18.40%)d99.99( 81.55%) + 76. (0.00004) RY ( 6)Br 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) + 77. (0.00003) RY ( 7)Br 1 s( 9.65%)p 0.05( 0.46%)d 9.31( 89.88%) + 78. (0.00002) RY ( 8)Br 1 s( 0.00%)p 1.00( 82.90%)d 0.21( 17.10%) + 79. (0.00001) RY ( 9)Br 1 s( 64.09%)p 0.37( 23.74%)d 0.19( 12.18%) + 80. (0.00637) RY ( 1) C 2 s( 0.04%)p99.99( 99.96%) + 0.0000 -0.0022 0.0197 -0.0113 0.1239 + -0.0408 0.9912 0.0000 0.0000 + 81. (0.00507) RY ( 2) C 2 s( 0.90%)p99.99( 99.10%) + 0.0000 -0.0184 0.0931 -0.0406 -0.9872 + 0.0109 0.1214 0.0000 0.0000 + 82. (0.00077) RY ( 3) C 2 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0042 1.0000 + 83. (0.00036) RY ( 4) C 2 s( 99.08%)p 0.01( 0.92%) + 0.0000 0.0005 0.9954 0.0148 0.0894 + -0.0032 -0.0309 0.0000 0.0000 + 84. (0.00533) RY ( 1) C 3 s( 0.68%)p99.99( 99.32%) + 0.0000 0.0058 0.0824 -0.0109 -0.8408 + -0.0304 -0.5341 0.0000 0.0000 + 85. (0.00335) RY ( 2) C 3 s( 0.40%)p99.99( 99.60%) + 0.0000 0.0023 0.0630 -0.0354 0.5386 + 0.0273 -0.8390 0.0000 0.0000 + 86. (0.00044) RY ( 3) C 3 s( 98.89%)p 0.01( 1.11%) + 0.0000 -0.0046 0.9944 0.0119 0.0349 + 0.0190 0.0971 0.0000 0.0000 + 87. (0.00035) RY ( 4) C 3 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0049 1.0000 + 88. (0.00457) RY ( 1) C 4 s( 0.55%)p99.99( 99.45%) + 0.0000 0.0028 0.0742 0.0148 0.2827 + -0.0242 -0.9559 0.0000 0.0000 + 89. (0.00343) RY ( 2) C 4 s( 1.81%)p54.27( 98.19%) + 0.0000 -0.0006 0.1345 0.0419 -0.9520 + 0.0192 -0.2710 0.0000 0.0000 + 90. (0.00034) RY ( 3) C 4 s( 97.61%)p 0.02( 2.39%) + 0.0000 -0.0041 0.9880 -0.0081 0.1088 + 0.0174 0.1083 0.0000 0.0000 + 91. (0.00026) RY ( 4) C 4 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0081 1.0000 + 92. (0.00467) RY ( 1) C 5 s( 1.03%)p96.12( 98.97%) + 0.0000 0.0217 0.0991 -0.0209 -0.3553 + 0.0093 -0.9290 0.0000 0.0000 + 93. (0.00431) RY ( 2) C 5 s( 2.55%)p38.20( 97.45%) + 0.0000 0.0060 0.1596 0.0091 0.9275 + 0.0151 -0.3376 0.0000 0.0000 + 94. (0.00077) RY ( 3) C 5 s( 96.46%)p 0.04( 3.54%) + 0.0000 -0.0046 0.9821 -0.0064 -0.1146 + -0.0130 0.1485 0.0000 0.0000 + 95. (0.00015) RY ( 4) C 5 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0022 1.0000 + 96. (0.00426) RY ( 1) C 6 s( 1.94%)p50.59( 98.06%) + 0.0000 -0.0068 0.1391 0.0214 0.8018 + 0.0037 0.5807 0.0000 0.0000 + 97. (0.00337) RY ( 2) C 6 s( 3.53%)p27.34( 96.47%) + 0.0000 0.0213 0.1867 -0.0039 -0.5967 + -0.0244 0.7798 0.0000 0.0000 + 98. (0.00098) RY ( 3) C 6 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0003 1.0000 + 99. (0.00073) RY ( 4) C 6 s( 94.56%)p 0.06( 5.44%) + 0.0000 -0.0043 0.9724 -0.0164 0.0001 + 0.0056 -0.2325 0.0000 0.0000 + 100. (0.00562) RY ( 1) C 7 s( 2.37%)p41.24( 97.63%) + 0.0000 0.0039 0.1538 0.0121 -0.6344 + 0.0333 0.7567 0.0000 0.0000 + 101. (0.00363) RY ( 2) C 7 s( 0.59%)p99.99( 99.41%) + 0.0000 -0.0026 0.0770 0.0423 -0.7552 + 0.0005 -0.6495 0.0000 0.0000 + 102. (0.00056) RY ( 3) C 7 s( 97.00%)p 0.03( 3.00%) + 0.0000 -0.0057 0.9849 0.0004 0.1578 + -0.0254 -0.0668 0.0000 0.0000 + 103. (0.00027) RY ( 4) C 7 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0085 1.0000 + 104. (0.00196) RY ( 1) C 8 s( 1.06%)p93.06( 98.94%) + 0.0000 0.0065 0.1029 -0.0041 -0.1019 + 0.0054 0.9894 0.0000 0.0000 + 105. (0.00154) RY ( 2) C 8 s( 3.92%)p24.52( 96.08%) + 0.0000 0.0006 0.1979 -0.0264 0.9766 + -0.0034 0.0799 0.0000 0.0000 + 106. (0.00031) RY ( 3) C 8 s( 95.01%)p 0.05( 4.99%) + 0.0000 -0.0031 0.9747 0.0016 -0.1877 + -0.0097 -0.1206 0.0000 0.0000 + 107. (0.00013) RY ( 4) C 8 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0163 0.9999 + 108. (0.00273) RY ( 1) C 9 s( 1.79%)p54.95( 98.21%) + 0.0000 0.0113 0.1332 0.0317 0.9557 + -0.0070 0.2602 0.0000 0.0000 + 109. (0.00179) RY ( 2) C 9 s( 6.04%)p15.55( 93.96%) + 0.0000 -0.0149 0.2454 0.0020 -0.2862 + -0.0515 0.9247 0.0000 0.0000 + 110. (0.00098) RY ( 3) C 9 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0181 0.9998 + 111. (0.00027) RY ( 4) C 9 s( 92.18%)p 0.08( 7.82%) + 0.0000 0.0009 0.9601 -0.0073 -0.0592 + -0.0025 -0.2732 0.0000 0.0000 + 112. (0.00382) RY ( 1) C 10 s( 1.00%)p98.58( 99.00%) + 0.0000 0.0011 0.1002 0.0340 0.1731 + -0.0058 -0.9792 0.0000 0.0000 + 113. (0.00230) RY ( 2) C 10 s( 0.12%)p99.99( 99.88%) + 0.0000 0.0126 0.0322 -0.0257 0.9827 + -0.0379 0.1764 0.0000 0.0000 + 114. (0.00025) RY ( 3) C 10 s( 98.87%)p 0.01( 1.13%) + 0.0000 -0.0030 0.9944 -0.0034 -0.0487 + 0.0151 0.0929 0.0000 0.0000 + 115. (0.00018) RY ( 4) C 10 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0159 0.9999 + 116. (0.00118) RY ( 1) H 11 s(100.00%) + -0.0025 1.0000 + 117. (0.00078) RY ( 1) H 12 s(100.00%) + -0.0020 1.0000 + 118. (0.00120) RY ( 1) H 13 s(100.00%) + -0.0027 1.0000 + 119. (0.00092) RY ( 1) H 14 s(100.00%) + -0.0014 1.0000 + 120. (0.00092) RY ( 1) H 15 s(100.00%) + -0.0014 1.0000 + 121. (0.00058) RY ( 1) H 16 s(100.00%) + -0.0019 1.0000 + 122. (0.00063) RY ( 1) H 17 s(100.00%) + -0.0022 1.0000 + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.5 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 1.2 169.3 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.9 90.0 105.4 2.5 90.0 289.9 2.0 + 29. BD ( 2) C 2- C 3 90.0 107.9 179.8 347.7 90.1 0.2 52.7 90.1 + 30. BD ( 1) C 2- C 7 90.0 229.3 90.0 231.9 2.6 90.0 47.2 2.1 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.2 1.6 90.0 51.7 2.9 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.2 103.9 90.1 179.9 139.9 90.0 + 36. BD ( 1) C 5- C 6 90.0 288.5 90.0 290.7 2.2 90.0 106.3 2.2 + 37. BD ( 1) C 5- C 10 90.0 180.2 90.0 173.9 6.3 90.0 4.6 4.5 + 38. BD ( 1) C 6- C 7 90.0 347.5 90.0 345.1 2.4 90.0 168.7 1.2 + 39. BD ( 2) C 6- C 7 90.0 347.5 179.9 245.5 90.0 0.2 289.0 90.1 + 40. BD ( 1) C 6- C 8 90.0 217.5 90.0 223.5 6.0 90.0 34.1 3.4 + 42. BD ( 1) C 8- C 9 90.0 139.7 90.0 143.4 3.7 90.0 315.6 4.2 + 45. BD ( 1) C 9- C 10 90.0 70.6 90.0 74.3 3.7 90.0 246.8 3.7 + 46. BD ( 2) C 9- C 10 90.0 70.6 179.8 216.8 90.2 0.2 111.0 90.2 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 13. CR (13)Br 1 73. RY ( 3)Br 1 0.82 3.90 0.050 + 21. CR ( 1) C 8 106. RY ( 3) C 8 0.54 11.41 0.070 + 24. LP ( 1)Br 1 81. RY ( 2) C 2 0.78 2.12 0.036 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 3.07 1.01 0.050 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 3.05 1.01 0.050 + 25. LP ( 2)Br 1 80. RY ( 1) C 2 1.13 1.46 0.036 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 15.26 0.41 0.070 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 2.24 1.30 0.048 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 2.19 1.32 0.048 + 27. BD ( 1)Br 1- C 2 84. RY ( 1) C 3 2.47 1.98 0.062 + 27. BD ( 1)Br 1- C 2 100. RY ( 1) C 7 2.35 1.94 0.060 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 3.76 1.37 0.064 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 2.61 1.39 0.054 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 1.92 1.30 0.045 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 1.53 1.29 0.040 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 1.70 1.29 0.042 + 28. BD ( 1) C 2- C 3 88. RY ( 1) C 4 1.16 2.12 0.044 + 28. BD ( 1) C 2- C 3 89. RY ( 2) C 4 1.44 1.71 0.044 + 28. BD ( 1) C 2- C 3 100. RY ( 1) C 7 1.40 2.03 0.048 + 28. BD ( 1) C 2- C 3 101. RY ( 2) C 7 0.62 1.76 0.029 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 30.81 0.40 0.100 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 31.58 0.41 0.101 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 1.48 1.01 0.035 + 29. BD ( 2) C 2- C 3 91. RY ( 4) C 4 0.80 1.27 0.028 + 29. BD ( 2) C 2- C 3 103. RY ( 4) C 7 1.18 1.27 0.034 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 3.71 1.37 0.064 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 1.59 1.29 0.040 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 3.19 1.41 0.060 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 3.19 1.21 0.055 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 1.94 1.29 0.045 + 30. BD ( 1) C 2- C 7 84. RY ( 1) C 3 1.22 2.07 0.045 + 30. BD ( 1) C 2- C 7 85. RY ( 2) C 3 0.93 1.74 0.036 + 30. BD ( 1) C 2- C 7 96. RY ( 1) C 6 0.84 2.24 0.039 + 30. BD ( 1) C 2- C 7 97. RY ( 2) C 6 2.14 1.99 0.058 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 3.70 0.88 0.051 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 3.00 1.35 0.057 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 1.58 1.27 0.040 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 3.11 1.38 0.059 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 1.45 1.27 0.038 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 3.30 1.26 0.058 + 31. BD ( 1) C 3- C 4 80. RY ( 1) C 2 1.67 1.79 0.049 + 31. BD ( 1) C 3- C 4 81. RY ( 2) C 2 1.01 2.06 0.041 + 31. BD ( 1) C 3- C 4 92. RY ( 1) C 5 1.13 2.15 0.044 + 31. BD ( 1) C 3- C 4 93. RY ( 2) C 5 1.78 2.14 0.055 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.86 0.76 0.023 + 32. BD ( 1) C 3- H 11 50. BD*( 1) C 2- C 3 0.95 1.23 0.030 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 2.76 1.23 0.052 + 32. BD ( 1) C 3- H 11 53. BD*( 1) C 3- C 4 1.01 1.25 0.032 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 2.54 1.27 0.051 + 32. BD ( 1) C 3- H 11 81. RY ( 2) C 2 1.56 1.94 0.049 + 32. BD ( 1) C 3- H 11 88. RY ( 1) C 4 1.36 1.98 0.046 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 2.81 1.37 0.055 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 1.61 1.27 0.040 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 1.78 1.27 0.042 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 4.19 1.35 0.067 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 3.46 1.27 0.059 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 1.31 1.19 0.035 + 33. BD ( 1) C 4- C 5 84. RY ( 1) C 3 0.57 2.05 0.030 + 33. BD ( 1) C 4- C 5 85. RY ( 2) C 3 2.16 1.72 0.055 + 33. BD ( 1) C 4- C 5 96. RY ( 1) C 6 1.04 2.23 0.043 + 33. BD ( 1) C 4- C 5 97. RY ( 2) C 6 0.90 1.97 0.038 + 33. BD ( 1) C 4- C 5 112. RY ( 1) C 10 1.43 2.00 0.048 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 39.36 0.36 0.106 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 33.63 0.39 0.102 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 15.56 0.41 0.071 + 34. BD ( 2) C 4- C 5 87. RY ( 4) C 3 0.80 1.24 0.028 + 34. BD ( 2) C 4- C 5 98. RY ( 3) C 6 0.59 1.31 0.025 + 34. BD ( 2) C 4- C 5 115. RY ( 4) C 10 0.60 1.24 0.024 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 2.75 1.23 0.052 + 35. BD ( 1) C 4- H 12 53. BD*( 1) C 3- C 4 0.94 1.25 0.031 + 35. BD ( 1) C 4- H 12 55. BD*( 1) C 4- C 5 1.12 1.27 0.034 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 3.06 1.23 0.055 + 35. BD ( 1) C 4- H 12 84. RY ( 1) C 3 1.37 1.93 0.046 + 35. BD ( 1) C 4- H 12 93. RY ( 2) C 5 1.58 2.03 0.050 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 4.17 1.37 0.067 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 2.07 1.25 0.045 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 2.28 1.24 0.048 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 4.01 1.37 0.066 + 36. BD ( 1) C 5- C 6 62. BD*( 1) C 6- C 8 1.74 1.17 0.040 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 2.17 1.24 0.046 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.98 1.15 0.030 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 1.89 1.25 0.043 + 36. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.68 2.08 0.034 + 36. BD ( 1) C 5- C 6 89. RY ( 2) C 4 1.60 1.67 0.046 + 36. BD ( 1) C 5- C 6 101. RY ( 2) C 7 2.24 1.71 0.055 + 36. BD ( 1) C 5- C 6 105. RY ( 2) C 8 0.60 1.63 0.028 + 36. BD ( 1) C 5- C 6 112. RY ( 1) C 10 1.10 1.98 0.042 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 1.15 1.32 0.035 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 3.34 1.34 0.060 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 2.15 1.30 0.047 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 2.36 1.34 0.050 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.79 1.14 0.027 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 1.15 1.13 0.032 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 2.05 1.39 0.048 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 3.37 1.23 0.057 + 37. BD ( 1) C 5- C 10 70. BD*( 1) C 10- H 17 0.86 1.22 0.029 + 37. BD ( 1) C 5- C 10 88. RY ( 1) C 4 2.03 2.05 0.058 + 37. BD ( 1) C 5- C 10 96. RY ( 1) C 6 1.51 2.18 0.051 + 37. BD ( 1) C 5- C 10 108. RY ( 1) C 9 0.70 1.98 0.033 + 37. BD ( 1) C 5- C 10 109. RY ( 2) C 9 1.24 1.58 0.040 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 3.56 0.89 0.050 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 3.25 1.35 0.059 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 4.07 1.35 0.066 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 1.15 1.27 0.034 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 2.66 1.20 0.050 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 2.02 1.27 0.045 + 38. BD ( 1) C 6- C 7 80. RY ( 1) C 2 2.05 1.80 0.054 + 38. BD ( 1) C 6- C 7 81. RY ( 2) C 2 0.79 2.07 0.036 + 38. BD ( 1) C 6- C 7 92. RY ( 1) C 5 1.64 2.16 0.053 + 38. BD ( 1) C 6- C 7 104. RY ( 1) C 8 0.91 1.68 0.035 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 35.75 0.37 0.102 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 31.98 0.39 0.100 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 2.01 0.84 0.037 + 39. BD ( 2) C 6- C 7 82. RY ( 3) C 2 0.52 1.27 0.023 + 39. BD ( 2) C 6- C 7 95. RY ( 4) C 5 0.61 1.32 0.025 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 1.41 1.28 0.038 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 2.59 1.32 0.052 + 40. BD ( 1) C 6- C 8 58. BD*( 1) C 5- C 6 1.81 1.28 0.043 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.86 1.20 0.029 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 2.81 1.33 0.055 + 40. BD ( 1) C 6- C 8 64. BD*( 1) C 8- C 9 0.97 1.11 0.029 + 40. BD ( 1) C 6- C 8 65. BD*( 1) C 8- H 14 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 66. BD*( 1) C 8- H 15 0.83 1.15 0.028 + 40. BD ( 1) C 6- C 8 67. BD*( 1) C 9- C 10 0.61 1.37 0.026 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 2.18 1.21 0.046 + 40. BD ( 1) C 6- C 8 93. RY ( 2) C 5 1.33 2.08 0.047 + 40. BD ( 1) C 6- C 8 100. RY ( 1) C 7 1.85 1.94 0.053 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.81 0.76 0.022 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 2.57 1.23 0.050 + 41. BD ( 1) C 7- H 13 52. BD*( 1) C 2- C 7 0.97 1.23 0.031 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 2.98 1.23 0.054 + 41. BD ( 1) C 7- H 13 60. BD*( 1) C 6- C 7 1.34 1.27 0.037 + 41. BD ( 1) C 7- H 13 62. BD*( 1) C 6- C 8 0.51 1.07 0.021 + 41. BD ( 1) C 7- H 13 81. RY ( 2) C 2 1.68 1.95 0.051 + 41. BD ( 1) C 7- H 13 96. RY ( 1) C 6 1.92 2.11 0.057 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.85 1.28 0.029 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 1.34 1.20 0.036 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 3.00 1.32 0.056 + 42. BD ( 1) C 8- C 9 62. BD*( 1) C 6- C 8 0.97 1.12 0.030 + 42. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 14 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 15 0.75 1.15 0.026 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 1.47 1.37 0.040 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 4.01 1.20 0.062 + 42. BD ( 1) C 8- C 9 97. RY ( 2) C 6 0.74 1.90 0.033 + 42. BD ( 1) C 8- C 9 113. RY ( 2) C 10 1.78 1.67 0.049 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 43. BD ( 1) C 8- H 14 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 43. BD ( 1) C 8- H 14 98. RY ( 3) C 6 0.69 1.57 0.029 + 43. BD ( 1) C 8- H 14 110. RY ( 3) C 9 0.67 1.49 0.028 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 0.56 1.22 0.023 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 4.63 0.65 0.049 + 44. BD ( 1) C 8- H 15 62. BD*( 1) C 6- C 8 0.55 1.06 0.022 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 4.44 0.67 0.049 + 44. BD ( 1) C 8- H 15 98. RY ( 3) C 6 0.69 1.57 0.029 + 44. BD ( 1) C 8- H 15 110. RY ( 3) C 9 0.67 1.49 0.028 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 2.50 1.41 0.053 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 2.08 1.29 0.046 + 45. BD ( 1) C 9- C 10 62. BD*( 1) C 6- C 8 0.69 1.21 0.026 + 45. BD ( 1) C 9- C 10 64. BD*( 1) C 8- C 9 1.26 1.20 0.035 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 2.05 1.30 0.046 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 2.41 1.29 0.050 + 45. BD ( 1) C 9- C 10 92. RY ( 1) C 5 1.77 2.18 0.055 + 45. BD ( 1) C 9- C 10 93. RY ( 2) C 5 0.52 2.17 0.030 + 45. BD ( 1) C 9- C 10 105. RY ( 2) C 8 0.95 1.67 0.036 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 21.66 0.42 0.086 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 3.04 0.87 0.046 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 3.04 0.87 0.046 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 2.32 1.16 0.046 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 0.97 1.08 0.029 + 47. BD ( 1) C 9- H 16 67. BD*( 1) C 9- C 10 1.34 1.33 0.038 + 47. BD ( 1) C 9- H 16 104. RY ( 1) C 8 0.53 1.56 0.026 + 47. BD ( 1) C 9- H 16 112. RY ( 1) C 10 1.41 1.89 0.046 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 1.20 1.24 0.034 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 2.46 1.06 0.046 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 1.63 1.33 0.041 + 48. BD ( 1) C 10- H 17 92. RY ( 1) C 5 1.09 2.05 0.042 + 48. BD ( 1) C 10- H 17 108. RY ( 1) C 9 1.45 1.92 0.047 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -20.20939 + 2. CR ( 2)Br 1 2.00000 -451.69566 + 3. CR ( 3)Br 1 1.99999 -79.69856 + 4. CR ( 4)Br 1 2.00000 -7.16810 + 5. CR ( 5)Br 1 1.99999 -55.66605 + 6. CR ( 6)Br 1 2.00000 -7.15460 + 7. CR ( 7)Br 1 1.99999 -55.66270 + 8. CR ( 8)Br 1 2.00000 -7.15413 + 9. CR ( 9)Br 1 2.00000 -55.66254 + 10. CR (10)Br 1 1.99965 -2.76740 + 11. CR (11)Br 1 1.99988 -2.76707 + 12. CR (12)Br 1 1.99999 -2.75650 + 13. CR (13)Br 1 1.99946 -2.76757 73(g) + 14. CR (14)Br 1 1.99980 -2.75997 + 15. CR ( 1) C 2 1.99989 -10.28891 + 16. CR ( 1) C 3 1.99986 -10.24310 + 17. CR ( 1) C 4 1.99984 -10.24252 + 18. CR ( 1) C 5 1.99990 -10.24573 + 19. CR ( 1) C 6 1.99991 -10.24899 + 20. CR ( 1) C 7 1.99984 -10.24564 + 21. CR ( 1) C 8 1.99976 -10.24778 106(g) + 22. CR ( 1) C 9 1.99989 -10.24122 + 23. CR ( 1) C 10 1.99985 -10.23911 + 24. LP ( 1)Br 1 1.99729 -0.75336 81(v) + 25. LP ( 2)Br 1 1.98206 -0.35738 50(v),52(v),80(v) + 26. LP ( 3)Br 1 1.94674 -0.35271 51(v) + 27. BD ( 1)Br 1- C 2 1.98760 -0.62540 84(v),100(v),53(v),60(v) + 28. BD ( 1) C 2- C 3 1.98068 -0.71607 52(g),53(g),54(g),63(v) + 57(v),89(v),100(v),88(v) + 101(v) + 29. BD ( 2) C 2- C 3 1.69073 -0.32665 61(v),56(v),71(v),103(v) + 91(v) + 30. BD ( 1) C 2- C 7 1.97911 -0.71388 50(g),60(g),62(v),97(v) + 63(g),54(v),84(v),85(v) + 96(v) + 31. BD ( 1) C 3- C 4 1.97352 -0.69052 49(v),59(v),55(g),50(g) + 93(v),80(v),54(g),57(g) + 92(v),81(v) + 32. BD ( 1) C 3- H 11 1.98219 -0.57467 52(v),55(v),81(v),88(v) + 53(g),50(g),49(v) + 33. BD ( 1) C 4- C 5 1.97606 -0.69480 58(g),59(g),53(g),85(v) + 57(g),54(v),112(v),62(v) + 96(v),97(v),84(v) + 34. BD ( 2) C 4- C 5 1.63702 -0.30642 51(v),61(v),68(v),87(v) + 115(v),98(v) + 35. BD ( 1) C 4- H 12 1.98278 -0.57466 58(v),50(v),93(v),84(v) + 55(g),53(g) + 36. BD ( 1) C 5- C 6 1.96637 -0.67286 55(g),60(g),59(g),101(v) + 63(v),57(v),70(v),62(g) + 89(v),112(v),64(v),88(v) + 105(v) + 37. BD ( 1) C 5- C 10 1.97393 -0.64497 69(v),55(g),60(v),58(g) + 67(g),88(v),96(v),109(v) + 53(v),64(v),70(g),62(v) + 108(v) + 38. BD ( 1) C 6- C 7 1.97096 -0.69996 58(g),49(v),52(g),62(g) + 80(v),63(g),92(v),59(v) + 104(v),81(v) + 39. BD ( 2) C 6- C 7 1.67075 -0.31423 51(v),56(v),65(v),66(v) + 95(v),82(v) + 40. BD ( 1) C 6- C 8 1.97713 -0.62849 60(g),55(v),69(v),100(v) + 58(g),52(v),93(v),64(g) + 59(v),65(g),66(g),67(v) + 41. BD ( 1) C 7- H 13 1.98153 -0.57697 58(v),50(v),96(v),81(v) + 60(g),52(g),49(v),62(v) + 42. BD ( 1) C 8- C 9 1.98195 -0.62458 70(v),60(v),113(v),67(g) + 59(v),62(g),58(v),65(g) + 66(g),97(v) + 43. BD ( 1) C 8- H 14 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 44. BD ( 1) C 8- H 15 1.96332 -0.56429 61(v),68(v),98(v),110(v) + 58(v),62(g) + 45. BD ( 1) C 9- C 10 1.98472 -0.71513 55(v),70(g),59(g),69(g) + 92(v),64(g),105(v),62(v) + 93(v) + 46. BD ( 2) C 9- C 10 1.92161 -0.34718 56(v),65(v),66(v) + 47. BD ( 1) C 9- H 16 1.98792 -0.58652 59(v),112(v),67(g),62(v) + 104(v) + 48. BD ( 1) C 10- H 17 1.98645 -0.58348 64(v),67(g),108(v),58(v) + 92(v) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.02396 0.18507 + 50. BD*( 1) C 2- C 3 0.02170 0.65744 + 51. BD*( 2) C 2- C 3 0.39568 0.05335 + 52. BD*( 1) C 2- C 7 0.02166 0.65480 + 53. BD*( 1) C 3- C 4 0.01507 0.67466 + 54. BD*( 1) C 3- H 11 0.01081 0.57997 + 55. BD*( 1) C 4- C 5 0.02166 0.69243 + 56. BD*( 2) C 4- C 5 0.37103 0.07759 + 57. BD*( 1) C 4- H 12 0.01130 0.57468 + 58. BD*( 1) C 5- C 6 0.02592 0.65494 + 59. BD*( 1) C 5- C 10 0.02259 0.57064 + 60. BD*( 1) C 6- C 7 0.02212 0.69768 + 61. BD*( 2) C 6- C 7 0.32383 0.08132 + 62. BD*( 1) C 6- C 8 0.01881 0.49656 + 63. BD*( 1) C 7- H 13 0.01258 0.57211 + 64. BD*( 1) C 8- C 9 0.01172 0.48067 + 65. BD*( 1) C 8- H 14 0.01110 0.52188 + 66. BD*( 1) C 8- H 15 0.01110 0.52189 + 67. BD*( 1) C 9- C 10 0.00983 0.74236 + 68. BD*( 2) C 9- C 10 0.08503 0.10455 + 69. BD*( 1) C 9- H 16 0.01045 0.58177 + 70. BD*( 1) C 10- H 17 0.01223 0.57986 + 71. RY ( 1)Br 1 0.00213 0.68706 + 72. RY ( 2)Br 1 0.00095 0.75126 + 73. RY ( 3)Br 1 0.00059 1.13168 + 74. RY ( 4)Br 1 0.00024 0.81748 + 75. RY ( 5)Br 1 0.00010 0.94274 + 76. RY ( 6)Br 1 0.00004 0.65260 + 77. RY ( 7)Br 1 0.00003 0.67945 + 78. RY ( 8)Br 1 0.00002 0.77193 + 79. RY ( 9)Br 1 0.00001 0.72259 + 80. RY ( 1) C 2 0.00637 1.10197 + 81. RY ( 2) C 2 0.00507 1.36901 + 82. RY ( 3) C 2 0.00077 0.95255 + 83. RY ( 4) C 2 0.00036 0.72234 + 84. RY ( 1) C 3 0.00533 1.35651 + 85. RY ( 2) C 3 0.00335 1.03000 + 86. RY ( 3) C 3 0.00044 0.73316 + 87. RY ( 4) C 3 0.00035 0.93713 + 88. RY ( 1) C 4 0.00457 1.40711 + 89. RY ( 2) C 4 0.00343 0.99410 + 90. RY ( 3) C 4 0.00034 0.74170 + 91. RY ( 4) C 4 0.00026 0.93913 + 92. RY ( 1) C 5 0.00467 1.46406 + 93. RY ( 2) C 5 0.00431 1.45260 + 94. RY ( 3) C 5 0.00077 0.76090 + 95. RY ( 4) C 5 0.00015 1.00126 + 96. RY ( 1) C 6 0.00426 1.53070 + 97. RY ( 2) C 6 0.00337 1.27735 + 98. RY ( 3) C 6 0.00098 1.00390 + 99. RY ( 4) C 6 0.00073 0.77420 + 100. RY ( 1) C 7 0.00562 1.31629 + 101. RY ( 2) C 7 0.00363 1.04035 + 102. RY ( 3) C 7 0.00056 0.73026 + 103. RY ( 4) C 7 0.00027 0.93950 + 104. RY ( 1) C 8 0.00196 0.97685 + 105. RY ( 2) C 8 0.00154 0.95755 + 106. RY ( 3) C 8 0.00031 1.16557 + 107. RY ( 4) C 8 0.00013 1.07720 + 108. RY ( 1) C 9 0.00273 1.33924 + 109. RY ( 2) C 9 0.00179 0.93692 + 110. RY ( 3) C 9 0.00098 0.92954 + 111. RY ( 4) C 9 0.00027 0.76543 + 112. RY ( 1) C 10 0.00382 1.30542 + 113. RY ( 2) C 10 0.00230 1.04074 + 114. RY ( 3) C 10 0.00025 0.72334 + 115. RY ( 4) C 10 0.00018 0.93143 + 116. RY ( 1) H 11 0.00118 0.61866 + 117. RY ( 1) H 12 0.00078 0.61918 + 118. RY ( 1) H 13 0.00120 0.62168 + 119. RY ( 1) H 14 0.00092 0.61235 + 120. RY ( 1) H 15 0.00092 0.61235 + 121. RY ( 1) H 16 0.00058 0.59757 + 122. RY ( 1) H 17 0.00063 0.60585 + ------------------------------- + Total Lewis 94.44324 ( 98.3784%) + Valence non-Lewis 1.47019 ( 1.5314%) + Rydberg non-Lewis 0.08656 ( 0.0902%) + ------------------------------- + Total unit 1 96.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -20.20939 1. CR ( 1)Br 1 + 2. 2.00000 -451.69566 2. CR ( 2)Br 1 + 3. 2.00000 -7.16810 4. CR ( 4)Br 1 + 4. 2.00000 -7.15460 6. CR ( 6)Br 1 + 5. 2.00000 -7.15413 8. CR ( 8)Br 1 + 6. 2.00000 -55.66254 9. CR ( 9)Br 1 + 7. 1.99999 -55.66270 7. CR ( 7)Br 1 + 8. 1.99999 -79.69856 3. CR ( 3)Br 1 + 9. 1.99999 -2.75650 12. CR (12)Br 1 + 10. 1.99999 -55.66605 5. CR ( 5)Br 1 + 11. 1.99991 -10.24899 19. CR ( 1) C 6 + 12. 1.99990 -10.24573 18. CR ( 1) C 5 + 13. 1.99989 -10.28891 15. CR ( 1) C 2 + 14. 1.99989 -10.24122 22. CR ( 1) C 9 + 15. 1.99988 -2.76707 11. CR (11)Br 1 + 16. 1.99986 -10.24310 16. CR ( 1) C 3 + 17. 1.99985 -10.23911 23. CR ( 1) C 10 + 18. 1.99984 -10.24564 20. CR ( 1) C 7 + 19. 1.99984 -10.24252 17. CR ( 1) C 4 + 20. 1.99980 -2.75997 14. CR (14)Br 1 + 21. 1.99976 -10.24778 21. CR ( 1) C 8 + 22. 1.99965 -2.76740 10. CR (10)Br 1 + 23. 1.99946 -2.76757 13. CR (13)Br 1 + 24. 1.99729 -0.75336 24. LP ( 1)Br 1 + 25. 1.98792 -0.58652 47. BD ( 1) C 9- H 16 + 26. 1.98760 -0.62540 27. BD ( 1)Br 1- C 2 + 27. 1.98645 -0.58348 48. BD ( 1) C 10- H 17 + 28. 1.98472 -0.71513 45. BD ( 1) C 9- C 10 + 29. 1.98278 -0.57466 35. BD ( 1) C 4- H 12 + 30. 1.98219 -0.57467 32. BD ( 1) C 3- H 11 + 31. 1.98206 -0.35738 25. LP ( 2)Br 1 + 32. 1.98195 -0.62458 42. BD ( 1) C 8- C 9 + 33. 1.98153 -0.57697 41. BD ( 1) C 7- H 13 + 34. 1.98068 -0.71607 28. BD ( 1) C 2- C 3 + 35. 1.97911 -0.71388 30. BD ( 1) C 2- C 7 + 36. 1.97713 -0.62849 40. BD ( 1) C 6- C 8 + 37. 1.97606 -0.69480 33. BD ( 1) C 4- C 5 + 38. 1.97393 -0.64497 37. BD ( 1) C 5- C 10 + 39. 1.97352 -0.69052 31. BD ( 1) C 3- C 4 + 40. 1.97096 -0.69996 38. BD ( 1) C 6- C 7 + 41. 1.96637 -0.67286 36. BD ( 1) C 5- C 6 + 42. 1.96332 -0.56429 43. BD ( 1) C 8- H 14 + 43. 1.96332 -0.56429 44. BD ( 1) C 8- H 15 + 44. 1.94674 -0.35271 26. LP ( 3)Br 1 + 45. 1.92161 -0.34718 46. BD ( 2) C 9- C 10 + 46. 1.69073 -0.32665 29. BD ( 2) C 2- C 3 + 47. 1.67075 -0.31423 39. BD ( 2) C 6- C 7 + 48. 1.63702 -0.30642 34. BD ( 2) C 4- C 5 + 49. 0.39568 0.05335 51. BD*( 2) C 2- C 3 + 50. 0.37103 0.07759 56. BD*( 2) C 4- C 5 + 51. 0.32383 0.08132 61. BD*( 2) C 6- C 7 + 52. 0.08503 0.10455 68. BD*( 2) C 9- C 10 + 53. 0.02592 0.65494 58. BD*( 1) C 5- C 6 + 54. 0.02396 0.18507 49. BD*( 1)Br 1- C 2 + 55. 0.02259 0.57064 59. BD*( 1) C 5- C 10 + 56. 0.02212 0.69768 60. BD*( 1) C 6- C 7 + 57. 0.02170 0.65744 50. BD*( 1) C 2- C 3 + 58. 0.02166 0.65480 52. BD*( 1) C 2- C 7 + 59. 0.02166 0.69243 55. BD*( 1) C 4- C 5 + 60. 0.01881 0.49656 62. BD*( 1) C 6- C 8 + 61. 0.01507 0.67466 53. BD*( 1) C 3- C 4 + 62. 0.01258 0.57211 63. BD*( 1) C 7- H 13 + 63. 0.01223 0.57986 70. BD*( 1) C 10- H 17 + 64. 0.01172 0.48067 64. BD*( 1) C 8- C 9 + 65. 0.01130 0.57468 57. BD*( 1) C 4- H 12 + 66. 0.01110 0.52188 65. BD*( 1) C 8- H 14 + 67. 0.01110 0.52189 66. BD*( 1) C 8- H 15 + 68. 0.01081 0.57997 54. BD*( 1) C 3- H 11 + 69. 0.01045 0.58177 69. BD*( 1) C 9- H 16 + 70. 0.00983 0.74236 67. BD*( 1) C 9- C 10 + 71. 0.00637 1.10197 80. RY ( 1) C 2 + 72. 0.00562 1.31629 100. RY ( 1) C 7 + 73. 0.00533 1.35651 84. RY ( 1) C 3 + 74. 0.00507 1.36901 81. RY ( 2) C 2 + 75. 0.00467 1.46406 92. RY ( 1) C 5 + 76. 0.00457 1.40711 88. RY ( 1) C 4 + 77. 0.00431 1.45260 93. RY ( 2) C 5 + 78. 0.00426 1.53070 96. RY ( 1) C 6 + 79. 0.00382 1.30542 112. RY ( 1) C 10 + 80. 0.00363 1.04035 101. RY ( 2) C 7 + 81. 0.00343 0.99410 89. RY ( 2) C 4 + 82. 0.00337 1.27735 97. RY ( 2) C 6 + 83. 0.00335 1.03000 85. RY ( 2) C 3 + 84. 0.00273 1.33924 108. RY ( 1) C 9 + 85. 0.00230 1.04074 113. RY ( 2) C 10 + 86. 0.00213 0.68706 71. RY ( 1)Br 1 + 87. 0.00196 0.97685 104. RY ( 1) C 8 + 88. 0.00179 0.93692 109. RY ( 2) C 9 + 89. 0.00154 0.95755 105. RY ( 2) C 8 + 90. 0.00120 0.62168 118. RY ( 1) H 13 + 91. 0.00118 0.61866 116. RY ( 1) H 11 + 92. 0.00098 1.00390 98. RY ( 3) C 6 + 93. 0.00098 0.92954 110. RY ( 3) C 9 + 94. 0.00095 0.75126 72. RY ( 2)Br 1 + 95. 0.00092 0.61235 119. RY ( 1) H 14 + 96. 0.00092 0.61235 120. RY ( 1) H 15 + 97. 0.00078 0.61918 117. RY ( 1) H 12 + 98. 0.00077 0.95255 82. RY ( 3) C 2 + 99. 0.00077 0.76090 94. RY ( 3) C 5 + 100. 0.00073 0.77420 99. RY ( 4) C 6 + 101. 0.00063 0.60585 122. RY ( 1) H 17 + 102. 0.00059 1.13168 73. RY ( 3)Br 1 + 103. 0.00058 0.59757 121. RY ( 1) H 16 + 104. 0.00056 0.73026 102. RY ( 3) C 7 + 105. 0.00044 0.73316 86. RY ( 3) C 3 + 106. 0.00036 0.72234 83. RY ( 4) C 2 + 107. 0.00035 0.93713 87. RY ( 4) C 3 + 108. 0.00034 0.74170 90. RY ( 3) C 4 + 109. 0.00031 1.16557 106. RY ( 3) C 8 + 110. 0.00027 0.93950 103. RY ( 4) C 7 + 111. 0.00027 0.76543 111. RY ( 4) C 9 + 112. 0.00026 0.93913 91. RY ( 4) C 4 + 113. 0.00025 0.72334 114. RY ( 3) C 10 + 114. 0.00024 0.81748 74. RY ( 4)Br 1 + 115. 0.00018 0.93143 115. RY ( 4) C 10 + 116. 0.00015 1.00126 95. RY ( 4) C 5 + 117. 0.00013 1.07720 107. RY ( 4) C 8 + 118. 0.00010 0.94274 75. RY ( 5)Br 1 + 119. 0.00004 0.65260 76. RY ( 6)Br 1 + 120. 0.00003 0.67945 77. RY ( 7)Br 1 + 121. 0.00002 0.77193 78. RY ( 8)Br 1 + 122. 0.00001 0.72259 79. RY ( 9)Br 1 + + NBO analysis completed in 0.28 CPU seconds (1 wall second) + Maximum scratch memory used by NBO was 577641 words (4.41 MB) + Maximum scratch memory used by G16NBO was 31476 words (0.24 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/midi/Gau-800706.EUF" + Read unf file /home/rpaton/opt/midi/Gau-800706.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 122 NBsUse= 122 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 122 LenBuf= 2048 NRI=1 N= 122 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 14884 LenBuf= 2048 NRI=1 N= 122 122 + Store file 10524 Len= 14884. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2907.05024433 dipole= -0.826000196428 -0.111557368737 0.000003007177 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\MIDIx\C9H7Br1\RPATON\25-Sep-2024\0\\# pop=( + nbo6read,savenbos,hirshfeld) wb97xd/midix\\arbr37_wb97xd_popncreated b + y GaussianPrep\\0,1\Br,0,-2.659761,-0.218383,0.\C,0,-0.797947,0.160446 + ,0.000001\C,0,-0.37101,1.485051,0.\C,0,0.990678,1.778306,0.\C,0,1.9049 + 89,0.734077,0.000001\C,0,1.459851,-0.596984,0.000001\C,0,0.110486,-0.8 + 96102,0.000001\C,0,2.660896,-1.518646,-0.000002\C,0,3.820709,-0.536453 + ,0.000003\C,0,3.374014,0.729264,-0.000002\H,0,-1.104539,2.285307,-0.00 + 0001\H,0,1.323319,2.813565,-0.000001\H,0,-0.243878,-1.923353,0.000001\ + H,0,2.678712,-2.170892,-0.886013\H,0,2.678713,-2.170898,0.886003\H,0,4 + .858615,-0.849924,0.000004\H,0,3.984697,1.625871,-0.000003\\Version=ES + 64L-G16RevC.01\State=1-A\HF=-2907.0502443\RMSD=9.672e-09\Dipole=0.8260 + 002,-0.1115574,-0.000003\Quadrupole=1.7812668,3.5151089,-5.2963757,-1. + 2090752,-0.0000089,0.0000005\PG=C01 [X(C9H7Br1)]\\@ + The archive entry for this job was punched. + + + OUR LITTLE SYSTEMS HAVE THEIR DAY, + THEY HAVE THEIR DAY AND CEASE TO BE. + THEY ARE BUT BROKEN LIGHTS OF THEE, + AND THOU, OH LORD, ART MORE THAN THEY. + ------------------- + LET KNOWLEDGE GROW FROM MORE TO MORE, + BUT MORE OF REVERENCE IN US DWELL. + THAT MIND AND SOUL, ACCORDING WELL, + MAY MAKE ONE MUSIC AS BEFORE..... + ------------------- + LORD TENNYSON + Job cpu time: 0 days 0 hours 2 minutes 36.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. + File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 16 at Wed Sep 25 23:36:18 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr31_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr31_wb97xd_popn.log new file mode 100644 index 0000000..ac3c8d2 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr31_wb97xd_popn.log @@ -0,0 +1,4722 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr31_wb97xd_popn.com + Output=arbr31_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2133621.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2133622. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr31_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr31_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 3.842 1.384 0.00003 + C 3.08848 0.44624 -0.00009 + C 3.48902 -1.02756 0.00006 + C 2.18014 -1.83323 -0.00001 + C 1.09104 -0.78908 -0.00003 + C -0.2815 -0.98604 -0.00003 + C -1.09583 0.13399 -0.00001 + Br -2.97456 -0.09935 0.00001 + C -0.58198 1.4302 0.00001 + C 0.78695 1.61344 0. + C 1.60916 0.49545 -0.00003 + H 4.109 -1.22112 -0.87592 + H 4.10883 -1.22101 0.87619 + H 2.09466 -2.47798 0.87629 + H 2.09472 -2.47795 -0.87634 + H -0.71127 -1.97907 -0.00002 + H -1.25518 2.27598 0.00002 + H 1.2198 2.6059 -0.00001 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.842002 1.383999 0.000033 + 2 6 0 3.088480 0.446236 -0.000090 + 3 6 0 3.489015 -1.027561 0.000060 + 4 6 0 2.180142 -1.833225 -0.000010 + 5 6 0 1.091039 -0.789083 -0.000029 + 6 6 0 -0.281500 -0.986043 -0.000025 + 7 6 0 -1.095831 0.133992 -0.000008 + 8 35 0 -2.974557 -0.099347 0.000008 + 9 6 0 -0.581978 1.430198 0.000006 + 10 6 0 0.786953 1.613436 -0.000002 + 11 6 0 1.609162 0.495450 -0.000029 + 12 1 0 4.108998 -1.221119 -0.875923 + 13 1 0 4.108832 -1.221011 0.876186 + 14 1 0 2.094657 -2.477980 0.876290 + 15 1 0 2.094724 -2.477951 -0.876338 + 16 1 0 -0.711268 -1.979071 -0.000022 + 17 1 0 -1.255175 2.275983 0.000019 + 18 1 0 1.219802 2.605898 -0.000006 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.202994 0.000000 + 3 C 2.437257 1.527254 0.000000 + 4 C 3.621092 2.453777 1.536959 0.000000 + 5 C 3.505721 2.348571 2.409805 1.508767 0.000000 + 6 C 4.756087 3.661719 3.770744 2.603344 1.386599 + 7 C 5.093595 4.195945 4.729695 3.821249 2.373703 + 8 Br 6.976087 6.087535 6.529881 5.438497 4.123688 + 9 C 4.424221 3.800058 4.755372 4.275422 2.779243 + 10 C 3.063652 2.580578 3.778360 3.717586 2.421687 + 11 C 2.403142 1.480136 2.419382 2.397654 1.385091 + 12 H 2.761381 2.142105 1.090500 2.205081 3.172053 + 13 H 2.761326 2.142123 1.090501 2.205078 3.171969 + 14 H 4.328501 3.210415 2.194477 1.091292 2.151176 + 15 H 4.328471 3.210332 2.194482 1.091292 2.151180 + 16 H 5.660610 4.507793 4.306710 2.895086 2.159718 + 17 H 5.174635 4.713312 5.781068 5.356024 3.859968 + 18 H 2.892917 2.855888 4.283848 4.541813 3.397422 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.384779 0.000000 + 8 Br 2.835275 1.893161 0.000000 + 9 C 2.434853 1.394344 2.839708 0.000000 + 10 C 2.810495 2.394500 4.133108 1.381140 0.000000 + 11 C 2.401963 2.729036 4.622149 2.382194 1.387775 + 12 H 4.483183 5.449202 7.225121 5.459120 4.453978 + 13 H 4.483076 5.449061 7.224972 5.458965 4.453838 + 14 H 2.939375 4.215390 5.667689 4.817271 4.383795 + 15 H 2.939414 4.215429 5.667746 4.817296 4.383797 + 16 H 1.082037 2.147772 2.942081 3.411720 3.892399 + 17 H 3.404241 2.147910 2.932314 1.080993 2.146918 + 18 H 3.893064 3.387104 4.991092 2.151437 1.082746 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 3.156419 0.000000 + 13 H 3.156318 1.752109 0.000000 + 14 H 3.137663 2.950851 2.374210 0.000000 + 15 H 3.137643 2.374221 2.950910 1.752628 0.000000 + 16 H 3.392293 4.957485 4.957394 2.981618 2.981678 + 17 H 3.372644 6.463076 6.462910 5.881274 5.881302 + 18 H 2.146064 4.874499 4.874366 5.232502 5.232491 + 16 17 18 + 16 H 0.000000 + 17 H 4.289676 0.000000 + 18 H 4.975035 2.496869 0.000000 + Stoichiometry C9H7BrO + Framework group C1[X(C9H7BrO)] + Deg. of freedom 48 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 3.842002 1.383999 0.000033 + 2 6 0 3.088480 0.446236 -0.000090 + 3 6 0 3.489015 -1.027561 0.000060 + 4 6 0 2.180142 -1.833225 -0.000010 + 5 6 0 1.091039 -0.789083 -0.000029 + 6 6 0 -0.281500 -0.986043 -0.000025 + 7 6 0 -1.095831 0.133992 -0.000008 + 8 35 0 -2.974557 -0.099347 0.000008 + 9 6 0 -0.581978 1.430198 0.000006 + 10 6 0 0.786953 1.613436 -0.000002 + 11 6 0 1.609162 0.495450 -0.000029 + 12 1 0 4.108998 -1.221119 -0.875923 + 13 1 0 4.108832 -1.221011 0.876186 + 14 1 0 2.094657 -2.477980 0.876290 + 15 1 0 2.094724 -2.477951 -0.876338 + 16 1 0 -0.711268 -1.979071 -0.000022 + 17 1 0 -1.255175 2.275983 0.000019 + 18 1 0 1.219802 2.605898 -0.000006 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5407365 0.3696408 0.3239739 + Standard basis: def2TZVP (5D, 7F) + There are 457 symmetry adapted cartesian basis functions of A symmetry. + There are 400 symmetry adapted basis functions of A symmetry. + 400 basis functions, 680 primitive gaussians, 457 cartesian basis functions + 52 alpha electrons 52 beta electrons + nuclear repulsion energy 790.1454809061 Hartrees. + NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 790.1350158738 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 11935 NPrTT= 39928 LenC2= 11330 LenP2D= 28618. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 400 RedAO= T EigKep= 6.19D-06 NBF= 400 + NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2996.63310992 A.U. after 18 cycles + NFock= 18 Conv=0.55D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13951 -62.68794 -56.47909 -56.47557 -56.47543 + Alpha occ. eigenvalues -- -19.24007 -10.37836 -10.36608 -10.32265 -10.31493 + Alpha occ. eigenvalues -- -10.31391 -10.31289 -10.31000 -10.30310 -10.30060 + Alpha occ. eigenvalues -- -8.82911 -6.65070 -6.63936 -6.63893 -2.75464 + Alpha occ. eigenvalues -- -2.75131 -2.75100 -2.74181 -2.74181 -1.15115 + Alpha occ. eigenvalues -- -1.00729 -0.95158 -0.90460 -0.86904 -0.83213 + Alpha occ. eigenvalues -- -0.78308 -0.73390 -0.69006 -0.66394 -0.59350 + Alpha occ. eigenvalues -- -0.58185 -0.57849 -0.55749 -0.53853 -0.52521 + Alpha occ. eigenvalues -- -0.49904 -0.49820 -0.49702 -0.47525 -0.45401 + Alpha occ. eigenvalues -- -0.44802 -0.44672 -0.40492 -0.38301 -0.35275 + Alpha occ. eigenvalues -- -0.33867 -0.33291 + Alpha virt. eigenvalues -- -0.00473 0.03304 0.06505 0.09931 0.10583 + Alpha virt. eigenvalues -- 0.13410 0.14545 0.15018 0.16584 0.17433 + Alpha virt. eigenvalues -- 0.18378 0.19894 0.21543 0.22395 0.23243 + Alpha virt. eigenvalues -- 0.23306 0.23732 0.24682 0.26584 0.27510 + Alpha virt. eigenvalues -- 0.28346 0.28588 0.30516 0.30973 0.31457 + Alpha virt. eigenvalues -- 0.32452 0.32715 0.33995 0.34218 0.34880 + Alpha virt. eigenvalues -- 0.34967 0.37193 0.37645 0.38250 0.38320 + Alpha virt. eigenvalues -- 0.40385 0.40838 0.41978 0.42513 0.43734 + Alpha virt. eigenvalues -- 0.44303 0.44571 0.45444 0.47275 0.48415 + Alpha virt. eigenvalues -- 0.48512 0.48943 0.50363 0.50951 0.51101 + Alpha virt. eigenvalues -- 0.51755 0.52191 0.53921 0.55159 0.55553 + Alpha virt. eigenvalues -- 0.56661 0.57765 0.58404 0.59529 0.61486 + Alpha virt. eigenvalues -- 0.63229 0.64155 0.64708 0.66223 0.67660 + Alpha virt. eigenvalues -- 0.68720 0.70829 0.73623 0.73935 0.74433 + Alpha virt. eigenvalues -- 0.75063 0.76020 0.76658 0.77852 0.81461 + Alpha virt. eigenvalues -- 0.83578 0.84625 0.84822 0.86518 0.87662 + Alpha virt. eigenvalues -- 0.88837 0.89563 0.90038 0.92826 0.94619 + Alpha virt. eigenvalues -- 0.96612 0.97716 0.98723 1.00436 1.01063 + Alpha virt. eigenvalues -- 1.03035 1.04496 1.05961 1.06663 1.07837 + Alpha virt. eigenvalues -- 1.09660 1.11792 1.13223 1.14543 1.14660 + Alpha virt. eigenvalues -- 1.16112 1.18608 1.19141 1.22730 1.25366 + Alpha virt. eigenvalues -- 1.26180 1.28446 1.30287 1.31421 1.31834 + Alpha virt. eigenvalues -- 1.32574 1.33236 1.34739 1.38505 1.39953 + Alpha virt. eigenvalues -- 1.41939 1.42677 1.42854 1.43068 1.44637 + Alpha virt. eigenvalues -- 1.44808 1.47002 1.49205 1.49411 1.54108 + Alpha virt. eigenvalues -- 1.54230 1.55337 1.57134 1.58250 1.61162 + Alpha virt. eigenvalues -- 1.61866 1.62187 1.63346 1.63452 1.65542 + Alpha virt. eigenvalues -- 1.66059 1.67178 1.68325 1.70684 1.70882 + Alpha virt. eigenvalues -- 1.71266 1.72117 1.72130 1.75253 1.76143 + Alpha virt. eigenvalues -- 1.77933 1.79368 1.80846 1.83481 1.86187 + Alpha virt. eigenvalues -- 1.86691 1.87131 1.87917 1.90504 1.90873 + Alpha virt. eigenvalues -- 1.92751 1.95222 1.96808 1.99250 1.99748 + Alpha virt. eigenvalues -- 2.01650 2.02604 2.05459 2.06164 2.09785 + Alpha virt. eigenvalues -- 2.10605 2.11018 2.15840 2.19722 2.20949 + Alpha virt. eigenvalues -- 2.20970 2.24666 2.27148 2.27736 2.28365 + Alpha virt. eigenvalues -- 2.29834 2.36124 2.36880 2.38295 2.39808 + Alpha virt. eigenvalues -- 2.43330 2.47187 2.48305 2.50401 2.52667 + Alpha virt. eigenvalues -- 2.54250 2.54507 2.55572 2.59116 2.62079 + Alpha virt. eigenvalues -- 2.62749 2.63211 2.67331 2.68750 2.69241 + Alpha virt. eigenvalues -- 2.72112 2.72683 2.75534 2.76723 2.77368 + Alpha virt. eigenvalues -- 2.78277 2.79549 2.83352 2.83435 2.85135 + Alpha virt. eigenvalues -- 2.86984 2.88468 2.90055 2.91245 2.91308 + Alpha virt. eigenvalues -- 2.94595 2.94598 2.95620 2.95815 2.97923 + Alpha virt. eigenvalues -- 3.00487 3.01976 3.04459 3.05011 3.05660 + Alpha virt. eigenvalues -- 3.05848 3.08922 3.10236 3.13697 3.14962 + Alpha virt. eigenvalues -- 3.15351 3.17980 3.18297 3.20144 3.20922 + Alpha virt. eigenvalues -- 3.21530 3.22272 3.23487 3.24478 3.26415 + Alpha virt. eigenvalues -- 3.26451 3.30086 3.30253 3.32397 3.33531 + Alpha virt. eigenvalues -- 3.34736 3.37698 3.38519 3.40272 3.41258 + Alpha virt. eigenvalues -- 3.44078 3.45527 3.45632 3.46083 3.48697 + Alpha virt. eigenvalues -- 3.48772 3.49629 3.50017 3.53446 3.55559 + Alpha virt. eigenvalues -- 3.55634 3.57473 3.57575 3.61173 3.62415 + Alpha virt. eigenvalues -- 3.65422 3.65523 3.67515 3.72151 3.75100 + Alpha virt. eigenvalues -- 3.76072 3.76493 3.78475 3.82871 3.83689 + Alpha virt. eigenvalues -- 3.88243 3.89688 3.92036 3.92039 3.95527 + Alpha virt. eigenvalues -- 3.99182 4.01424 4.04849 4.05875 4.08291 + Alpha virt. eigenvalues -- 4.09889 4.10951 4.13087 4.13548 4.19052 + Alpha virt. eigenvalues -- 4.23731 4.24082 4.25232 4.27428 4.30436 + Alpha virt. eigenvalues -- 4.30605 4.31741 4.33728 4.36157 4.36192 + Alpha virt. eigenvalues -- 4.36385 4.41723 4.44752 4.45563 4.45820 + Alpha virt. eigenvalues -- 4.49933 4.52931 4.53749 4.61098 4.67602 + Alpha virt. eigenvalues -- 4.70011 4.72411 4.78271 4.78800 4.81964 + Alpha virt. eigenvalues -- 4.82795 4.84503 4.89384 4.96174 4.96683 + Alpha virt. eigenvalues -- 5.07095 5.13650 5.16950 5.25998 5.28190 + Alpha virt. eigenvalues -- 5.29339 5.34128 5.38261 5.48926 5.56235 + Alpha virt. eigenvalues -- 5.62138 5.72715 5.77190 5.88954 6.27268 + Alpha virt. eigenvalues -- 6.48122 6.55849 6.68352 6.83305 6.90846 + Alpha virt. eigenvalues -- 7.15337 7.20629 7.85003 22.09770 22.60702 + Alpha virt. eigenvalues -- 22.68955 22.78589 22.83808 22.91968 23.05382 + Alpha virt. eigenvalues -- 23.50719 23.70676 44.06498 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 7.812573 0.708623 -0.099879 0.011483 0.000774 -0.000022 + 2 C 0.708623 4.863019 0.446757 -0.113501 -0.021109 0.017758 + 3 C -0.099879 0.446757 5.190082 0.176998 -0.020122 0.001250 + 4 C 0.011483 -0.113501 0.176998 5.143806 0.240145 -0.069632 + 5 C 0.000774 -0.021109 -0.020122 0.240145 5.295352 0.237759 + 6 C -0.000022 0.017758 0.001250 -0.069632 0.237759 5.384170 + 7 C 0.000069 -0.008961 -0.000535 0.010590 0.082027 0.334446 + 8 Br -0.000000 -0.000082 0.000040 -0.000915 0.016990 -0.079850 + 9 C 0.002433 0.017677 -0.001052 0.001254 -0.104199 0.040545 + 10 C 0.031523 -0.065660 0.050146 -0.016729 -0.037759 -0.081647 + 11 C -0.164221 0.017800 -0.334473 0.050663 0.358587 0.038066 + 12 H 0.003754 -0.019546 0.377215 -0.009916 -0.002422 0.000126 + 13 H 0.003750 -0.019532 0.377210 -0.009910 -0.002429 0.000126 + 14 H -0.000154 0.002194 -0.011769 0.368957 -0.015840 0.002572 + 15 H -0.000154 0.002177 -0.011735 0.368902 -0.015825 0.002571 + 16 H 0.000007 0.000694 0.000872 -0.006174 -0.057474 0.451168 + 17 H -0.000037 -0.000050 -0.000050 0.000182 -0.004234 0.015975 + 18 H 0.010682 -0.002119 0.002941 -0.001588 0.011411 -0.002351 + 7 8 9 10 11 12 + 1 O 0.000069 -0.000000 0.002433 0.031523 -0.164221 0.003754 + 2 C -0.008961 -0.000082 0.017677 -0.065660 0.017800 -0.019546 + 3 C -0.000535 0.000040 -0.001052 0.050146 -0.334473 0.377215 + 4 C 0.010590 -0.000915 0.001254 -0.016729 0.050663 -0.009916 + 5 C 0.082027 0.016990 -0.104199 -0.037759 0.358587 -0.002422 + 6 C 0.334446 -0.079850 0.040545 -0.081647 0.038066 0.000126 + 7 C 4.883785 0.367466 0.331153 0.094237 -0.119984 0.000034 + 8 Br 0.367466 34.827693 -0.086737 0.019992 -0.003017 -0.000000 + 9 C 0.331153 -0.086737 5.161012 0.320576 0.032054 0.000043 + 10 C 0.094237 0.019992 0.320576 5.209191 0.283915 -0.001079 + 11 C -0.119984 -0.003017 0.032054 0.283915 5.855979 0.012377 + 12 H 0.000034 -0.000000 0.000043 -0.001079 0.012377 0.534171 + 13 H 0.000034 -0.000000 0.000043 -0.001078 0.012374 -0.013250 + 14 H -0.000781 0.000007 0.000010 0.000323 -0.001405 0.001250 + 15 H -0.000782 0.000007 0.000010 0.000324 -0.001392 -0.008507 + 16 H -0.066932 -0.003929 0.015129 -0.005919 0.017470 -0.000040 + 17 H -0.068931 -0.005068 0.461030 -0.065416 0.013933 0.000000 + 18 H 0.010230 -0.000200 -0.055516 0.444324 -0.058418 -0.000071 + 13 14 15 16 17 18 + 1 O 0.003750 -0.000154 -0.000154 0.000007 -0.000037 0.010682 + 2 C -0.019532 0.002194 0.002177 0.000694 -0.000050 -0.002119 + 3 C 0.377210 -0.011769 -0.011735 0.000872 -0.000050 0.002941 + 4 C -0.009910 0.368957 0.368902 -0.006174 0.000182 -0.001588 + 5 C -0.002429 -0.015840 -0.015825 -0.057474 -0.004234 0.011411 + 6 C 0.000126 0.002572 0.002571 0.451168 0.015975 -0.002351 + 7 C 0.000034 -0.000781 -0.000782 -0.066932 -0.068931 0.010230 + 8 Br -0.000000 0.000007 0.000007 -0.003929 -0.005068 -0.000200 + 9 C 0.000043 0.000010 0.000010 0.015129 0.461030 -0.055516 + 10 C -0.001078 0.000323 0.000324 -0.005919 -0.065416 0.444324 + 11 C 0.012374 -0.001405 -0.001392 0.017470 0.013933 -0.058418 + 12 H -0.013250 0.001250 -0.008507 -0.000040 0.000000 -0.000071 + 13 H 0.534157 -0.008506 0.001251 -0.000040 0.000000 -0.000071 + 14 H -0.008506 0.567994 -0.025339 0.001257 -0.000003 0.000033 + 15 H 0.001251 -0.025339 0.568013 0.001258 -0.000003 0.000033 + 16 H -0.000040 0.001257 0.001258 0.517400 0.000105 0.000045 + 17 H 0.000000 -0.000003 -0.000003 0.000105 0.513895 -0.006020 + 18 H -0.000071 0.000033 0.000033 0.000045 -0.006020 0.501450 + Mulliken charges: + 1 + 1 O -0.321206 + 2 C 0.173859 + 3 C -0.143896 + 4 C -0.144616 + 5 C 0.038369 + 6 C -0.293031 + 7 C 0.152836 + 8 Br -0.052395 + 9 C -0.135465 + 10 C -0.179265 + 11 C -0.010308 + 12 H 0.125861 + 13 H 0.125870 + 14 H 0.119199 + 15 H 0.119191 + 16 H 0.135103 + 17 H 0.144689 + 18 H 0.145205 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.321206 + 2 C 0.173859 + 3 C 0.107835 + 4 C 0.093774 + 5 C 0.038369 + 6 C -0.157929 + 7 C 0.152836 + 8 Br -0.052395 + 9 C 0.009224 + 10 C -0.034059 + 11 C -0.010308 + Electronic spatial extent (au): = 2978.7709 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.6993 Y= -2.4376 Z= -0.0001 Tot= 2.5360 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -86.4279 YY= -71.3271 ZZ= -76.3488 + XY= -11.5622 XZ= -0.0003 YZ= -0.0002 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3933 YY= 6.7075 ZZ= 1.6858 + XY= -11.5622 XZ= -0.0003 YZ= -0.0002 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -132.1138 YYY= -0.4847 ZZZ= 0.0009 XYY= -36.4375 + XXY= -44.9040 XXZ= -0.0009 XZZ= -20.7858 YZZ= -3.1959 + YYZ= 0.0002 XYZ= -0.0007 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2919.7267 YYYY= -581.8662 ZZZZ= -96.8475 XXXY= -152.8582 + XXXZ= -0.0052 YYYX= -0.4439 YYYZ= 0.0001 ZZZX= 0.0014 + ZZZY= -0.0003 XXYY= -599.9345 XXZZ= -458.6180 YYZZ= -119.2637 + XXYZ= -0.0021 YYXZ= -0.0004 ZZXY= 1.3870 + N-N= 7.901350158738D+02 E-N=-8.715380936850D+03 KE= 2.991063751163D+03 + There are a total of 413976 grid points. + ElSum from density= 104.0000028350 + ElSum from atomic densities= 103.9999996914 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 O 0.000000 4.132764 4.132764 -0.078883 -0.090789 0.000006 + 2 C 0.000000 2.923048 2.923048 -0.012076 -0.035670 -0.000061 + 3 C 0.000000 3.027987 3.027987 -0.005421 -0.016511 0.000006 + 4 C 0.000000 3.023753 3.023753 0.009933 -0.001650 0.000001 + 5 C 0.000000 2.992237 2.992237 0.021545 -0.069104 0.000001 + 6 C 0.000000 3.024310 3.024310 0.008680 -0.062538 -0.000001 + 7 C 0.000000 2.992082 2.992082 -0.052600 -0.000190 0.000000 + 8 Br 0.000000 17.515313 17.515313 0.044628 0.009648 0.000000 + 9 C 0.000000 3.022325 3.022325 -0.018067 0.051125 0.000001 + 10 C 0.000000 3.007302 3.007302 0.033621 0.062516 0.000005 + 11 C 0.000000 3.013868 3.013868 0.043504 0.029814 0.000005 + 12 H 0.000000 0.474255 0.474255 0.088290 -0.031488 -0.126993 + 13 H 0.000000 0.474252 0.474252 0.088268 -0.031478 0.127016 + 14 H 0.000000 0.478104 0.478104 -0.007642 -0.090554 0.122548 + 15 H 0.000000 0.478105 0.478105 -0.007633 -0.090550 -0.122551 + 16 H 0.000000 0.475092 0.475092 -0.043131 -0.153431 0.000000 + 17 H 0.000000 0.474755 0.474755 -0.080887 0.140369 0.000002 + 18 H 0.000000 0.470449 0.470449 0.050950 0.152705 -0.000000 + Tot 0.000000 52.000001 52.000001 0.083076 -0.227775 -0.000015 + + Dip from Atomic Chgs -0.358212 -0.731247 -0.000014 + Total Dipole -0.275136 -0.959023 -0.000030 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.265529 0.000000 -0.078883 -0.090789 0.000006 -0.312333 + 2 C 0.153903 0.000000 -0.012076 -0.035670 -0.000061 0.182867 + 3 C -0.055975 0.000000 -0.005421 -0.016511 0.000006 -0.155907 + 4 C -0.047506 0.000000 0.009933 -0.001650 0.000001 -0.149278 + 5 C 0.015526 0.000000 0.021545 -0.069104 0.000001 0.004524 + 6 C -0.048620 0.000000 0.008680 -0.062538 -0.000001 -0.099932 + 7 C 0.015835 0.000000 -0.052600 -0.000190 0.000000 -0.005559 + 8 Br -0.030626 0.000000 0.044628 0.009648 0.000000 -0.015598 + 9 C -0.044649 0.000000 -0.018067 0.051125 0.000001 -0.098478 + 10 C -0.014603 0.000000 0.033621 0.062516 0.000005 -0.066522 + 11 C -0.027736 0.000000 0.043504 0.029814 0.000005 -0.030856 + 12 H 0.051491 0.000000 0.088290 -0.031488 -0.126993 0.108302 + 13 H 0.051497 0.000000 0.088268 -0.031478 0.127016 0.108308 + 14 H 0.043792 0.000000 -0.007642 -0.090554 0.122548 0.099110 + 15 H 0.043791 0.000000 -0.007633 -0.090550 -0.122551 0.099109 + 16 H 0.049816 0.000000 -0.043131 -0.153431 0.000000 0.107373 + 17 H 0.050489 0.000000 -0.080887 0.140369 0.000002 0.107755 + 18 H 0.059101 0.000000 0.050950 0.152705 -0.000000 0.117111 + Tot -0.000003 0.000000 0.083076 -0.227775 -0.000015 -0.000003 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.265529 -0.312333 + 2 C 0.153903 0.182867 + 3 C 0.047013 0.060702 + 4 C 0.040077 0.048941 + 5 C 0.015526 0.004524 + 6 C 0.001196 0.007441 + 7 C 0.015835 -0.005559 + 8 Br -0.030626 -0.015598 + 9 C 0.005840 0.009277 + 10 C 0.044498 0.050589 + 11 C -0.027736 -0.030856 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.454875447470E-02 + EQQ+QD+DD= 0.454875447470E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 154 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 154 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 154 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 281 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 281 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 281 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 462 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 18 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 18 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 18 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 18 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 54 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 80200 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 80200 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 80200 length 80200 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 80200 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 160000 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 240600 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 400 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 160000 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 80200 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 80200 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 80200 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 80200 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2133622 + + Job title: arbr31_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99999 -19.23977 + 2 O 1 s Val( 2s) 1.68827 -0.73123 + 3 O 1 s Ryd( 3s) 0.00024 1.28594 + 4 O 1 s Ryd( 4s) 0.00001 6.72938 + 5 O 1 s Ryd( 5s) 0.00000 40.30427 + 6 O 1 px Val( 2p) 1.74943 -0.33193 + 7 O 1 px Ryd( 3p) 0.00213 0.74506 + 8 O 1 px Ryd( 4p) 0.00010 3.60600 + 9 O 1 py Val( 2p) 1.68339 -0.32880 + 10 O 1 py Ryd( 3p) 0.00186 0.71012 + 11 O 1 py Ryd( 4p) 0.00011 3.70186 + 12 O 1 pz Val( 2p) 1.37941 -0.28220 + 13 O 1 pz Ryd( 3p) 0.00070 0.71181 + 14 O 1 pz Ryd( 4p) 0.00000 3.01422 + 15 O 1 dxy Ryd( 3d) 0.00701 2.22352 + 16 O 1 dxy Ryd( 4d) 0.00000 6.81862 + 17 O 1 dxz Ryd( 3d) 0.00204 1.79563 + 18 O 1 dxz Ryd( 4d) 0.00000 6.50043 + 19 O 1 dyz Ryd( 3d) 0.00306 1.84800 + 20 O 1 dyz Ryd( 4d) 0.00001 6.55671 + 21 O 1 dx2y2 Ryd( 3d) 0.00413 2.16414 + 22 O 1 dx2y2 Ryd( 4d) 0.00004 6.87884 + 23 O 1 dz2 Ryd( 3d) 0.00227 1.89491 + 24 O 1 dz2 Ryd( 4d) 0.00000 6.64829 + 25 O 1 f(0) Ryd( 4f) 0.00004 5.54750 + 26 O 1 f(c1) Ryd( 4f) 0.00001 5.57098 + 27 O 1 f(s1) Ryd( 4f) 0.00002 5.72484 + 28 O 1 f(c2) Ryd( 4f) 0.00001 5.58097 + 29 O 1 f(s2) Ryd( 4f) 0.00013 5.72997 + 30 O 1 f(c3) Ryd( 4f) 0.00012 6.17811 + 31 O 1 f(s3) Ryd( 4f) 0.00016 6.23567 + + 32 C 2 s Cor( 1s) 1.99999 -10.37823 + 33 C 2 s Val( 2s) 0.87723 -0.12033 + 34 C 2 s Ryd( 3s) 0.00688 2.11428 + 35 C 2 s Ryd( 4s) 0.00014 3.37010 + 36 C 2 s Ryd( 5s) 0.00001 17.59156 + 37 C 2 px Val( 2p) 0.91056 0.00627 + 38 C 2 px Ryd( 3p) 0.00665 1.31112 + 39 C 2 px Ryd( 4p) 0.00020 1.48904 + 40 C 2 py Val( 2p) 0.87685 0.01260 + 41 C 2 py Ryd( 4p) 0.00961 1.44700 + 42 C 2 py Ryd( 3p) 0.00014 1.22246 + 43 C 2 pz Val( 2p) 0.72928 -0.09726 + 44 C 2 pz Ryd( 4p) 0.00056 1.00300 + 45 C 2 pz Ryd( 3p) 0.00011 0.97631 + 46 C 2 dxy Ryd( 4d) 0.00072 3.72183 + 47 C 2 dxy Ryd( 3d) 0.00054 3.24031 + 48 C 2 dxz Ryd( 4d) 0.00071 3.17505 + 49 C 2 dxz Ryd( 3d) 0.00019 1.87105 + 50 C 2 dyz Ryd( 4d) 0.00083 3.19473 + 51 C 2 dyz Ryd( 3d) 0.00015 1.87288 + 52 C 2 dx2y2 Ryd( 4d) 0.00186 4.08068 + 53 C 2 dx2y2 Ryd( 3d) 0.00040 2.72508 + 54 C 2 dz2 Ryd( 4d) 0.00023 3.73918 + 55 C 2 dz2 Ryd( 3d) 0.00019 2.59512 + 56 C 2 f(0) Ryd( 4f) 0.00017 3.43619 + 57 C 2 f(c1) Ryd( 4f) 0.00013 3.45682 + 58 C 2 f(s1) Ryd( 4f) 0.00018 3.42985 + 59 C 2 f(c2) Ryd( 4f) 0.00001 3.45980 + 60 C 2 f(s2) Ryd( 4f) 0.00004 3.44667 + 61 C 2 f(c3) Ryd( 4f) 0.00035 3.95499 + 62 C 2 f(s3) Ryd( 4f) 0.00016 4.13870 + + 63 C 3 s Cor( 1s) 1.99999 -10.30043 + 64 C 3 s Val( 2s) 1.08698 -0.24125 + 65 C 3 s Ryd( 3s) 0.00099 1.56811 + 66 C 3 s Ryd( 4s) 0.00006 3.28079 + 67 C 3 s Ryd( 5s) 0.00000 20.18831 + 68 C 3 px Val( 2p) 1.11529 -0.10987 + 69 C 3 px Ryd( 3p) 0.00197 0.93216 + 70 C 3 px Ryd( 4p) 0.00011 1.51162 + 71 C 3 py Val( 2p) 1.06265 -0.10205 + 72 C 3 py Ryd( 3p) 0.00089 0.93051 + 73 C 3 py Ryd( 4p) 0.00015 1.44976 + 74 C 3 pz Val( 2p) 1.23091 -0.14420 + 75 C 3 pz Ryd( 3p) 0.00107 1.02287 + 76 C 3 pz Ryd( 4p) 0.00007 1.44104 + 77 C 3 dxy Ryd( 3d) 0.00098 2.04356 + 78 C 3 dxy Ryd( 4d) 0.00013 3.69634 + 79 C 3 dxz Ryd( 3d) 0.00096 1.83425 + 80 C 3 dxz Ryd( 4d) 0.00024 3.52793 + 81 C 3 dyz Ryd( 3d) 0.00020 1.53219 + 82 C 3 dyz Ryd( 4d) 0.00006 3.10096 + 83 C 3 dx2y2 Ryd( 3d) 0.00114 2.04444 + 84 C 3 dx2y2 Ryd( 4d) 0.00018 3.67877 + 85 C 3 dz2 Ryd( 3d) 0.00180 2.20903 + 86 C 3 dz2 Ryd( 4d) 0.00002 3.54902 + 87 C 3 f(0) Ryd( 4f) 0.00001 3.36939 + 88 C 3 f(c1) Ryd( 4f) 0.00045 3.89280 + 89 C 3 f(s1) Ryd( 4f) 0.00005 3.44090 + 90 C 3 f(c2) Ryd( 4f) 0.00002 3.54602 + 91 C 3 f(s2) Ryd( 4f) 0.00003 3.46649 + 92 C 3 f(c3) Ryd( 4f) 0.00012 3.71827 + 93 C 3 f(s3) Ryd( 4f) 0.00024 3.72113 + + 94 C 4 s Cor( 1s) 1.99999 -10.30983 + 95 C 4 s Val( 2s) 1.05113 -0.22303 + 96 C 4 s Ryd( 3s) 0.00059 1.57804 + 97 C 4 s Ryd( 4s) 0.00003 2.92505 + 98 C 4 s Ryd( 5s) 0.00000 20.25417 + 99 C 4 px Val( 2p) 1.01747 -0.09106 + 100 C 4 px Ryd( 3p) 0.00108 1.02423 + 101 C 4 px Ryd( 4p) 0.00009 1.39253 + 102 C 4 py Val( 2p) 1.13018 -0.11432 + 103 C 4 py Ryd( 3p) 0.00144 0.91047 + 104 C 4 py Ryd( 4p) 0.00017 1.50026 + 105 C 4 pz Val( 2p) 1.21823 -0.14117 + 106 C 4 pz Ryd( 3p) 0.00095 1.05670 + 107 C 4 pz Ryd( 4p) 0.00012 1.42791 + 108 C 4 dxy Ryd( 3d) 0.00126 2.50856 + 109 C 4 dxy Ryd( 4d) 0.00012 3.97376 + 110 C 4 dxz Ryd( 3d) 0.00026 1.60925 + 111 C 4 dxz Ryd( 4d) 0.00009 3.02963 + 112 C 4 dyz Ryd( 3d) 0.00101 1.91727 + 113 C 4 dyz Ryd( 4d) 0.00016 3.49494 + 114 C 4 dx2y2 Ryd( 3d) 0.00014 1.92955 + 115 C 4 dx2y2 Ryd( 4d) 0.00034 3.42016 + 116 C 4 dz2 Ryd( 3d) 0.00178 2.39893 + 117 C 4 dz2 Ryd( 4d) 0.00004 3.53051 + 118 C 4 f(0) Ryd( 4f) 0.00002 3.40863 + 119 C 4 f(c1) Ryd( 4f) 0.00003 3.39092 + 120 C 4 f(s1) Ryd( 4f) 0.00045 3.97445 + 121 C 4 f(c2) Ryd( 4f) 0.00003 3.57465 + 122 C 4 f(s2) Ryd( 4f) 0.00002 3.48831 + 123 C 4 f(c3) Ryd( 4f) 0.00004 3.75132 + 124 C 4 f(s3) Ryd( 4f) 0.00025 3.74994 + + 125 C 5 s Cor( 1s) 1.99999 -10.32249 + 126 C 5 s Val( 2s) 0.91393 -0.11185 + 127 C 5 s Ryd( 3s) 0.00085 1.56270 + 128 C 5 s Ryd( 4s) 0.00010 1.85755 + 129 C 5 s Ryd( 5s) 0.00000 20.15822 + 130 C 5 px Val( 2p) 1.04536 -0.02446 + 131 C 5 px Ryd( 3p) 0.00295 1.39551 + 132 C 5 px Ryd( 4p) 0.00023 2.17725 + 133 C 5 py Val( 2p) 1.03048 -0.03458 + 134 C 5 py Ryd( 3p) 0.00374 1.26238 + 135 C 5 py Ryd( 4p) 0.00013 2.00898 + 136 C 5 pz Val( 2p) 0.93959 -0.12065 + 137 C 5 pz Ryd( 3p) 0.00119 0.78845 + 138 C 5 pz Ryd( 4p) 0.00011 1.36917 + 139 C 5 dxy Ryd( 3d) 0.00064 3.09228 + 140 C 5 dxy Ryd( 4d) 0.00069 4.27630 + 141 C 5 dxz Ryd( 3d) 0.00030 2.06321 + 142 C 5 dxz Ryd( 4d) 0.00025 3.11054 + 143 C 5 dyz Ryd( 3d) 0.00041 2.01860 + 144 C 5 dyz Ryd( 4d) 0.00010 3.06624 + 145 C 5 dx2y2 Ryd( 3d) 0.00094 3.30876 + 146 C 5 dx2y2 Ryd( 4d) 0.00046 4.23213 + 147 C 5 dz2 Ryd( 3d) 0.00089 3.24662 + 148 C 5 dz2 Ryd( 4d) 0.00005 3.63989 + 149 C 5 f(0) Ryd( 4f) 0.00041 3.34584 + 150 C 5 f(c1) Ryd( 4f) 0.00053 3.46626 + 151 C 5 f(s1) Ryd( 4f) 0.00039 3.39326 + 152 C 5 f(c2) Ryd( 4f) 0.00003 3.37942 + 153 C 5 f(s2) Ryd( 4f) 0.00004 3.41655 + 154 C 5 f(c3) Ryd( 4f) 0.00048 4.00564 + 155 C 5 f(s3) Ryd( 4f) 0.00028 3.97738 + + 156 C 6 s Cor( 1s) 1.99999 -10.31380 + 157 C 6 s Val( 2s) 0.97070 -0.14312 + 158 C 6 s Ryd( 3s) 0.00101 1.70644 + 159 C 6 s Ryd( 4s) 0.00009 2.04619 + 160 C 6 s Ryd( 5s) 0.00000 20.63485 + 161 C 6 px Val( 2p) 1.07325 -0.05468 + 162 C 6 px Ryd( 3p) 0.00449 1.04938 + 163 C 6 px Ryd( 4p) 0.00029 1.90288 + 164 C 6 py Val( 2p) 1.17389 -0.09388 + 165 C 6 py Ryd( 3p) 0.00352 1.19337 + 166 C 6 py Ryd( 4p) 0.00019 1.95239 + 167 C 6 pz Val( 2p) 1.00997 -0.13609 + 168 C 6 pz Ryd( 3p) 0.00115 0.70933 + 169 C 6 pz Ryd( 4p) 0.00018 1.32696 + 170 C 6 dxy Ryd( 3d) 0.00143 2.44048 + 171 C 6 dxy Ryd( 4d) 0.00037 3.94207 + 172 C 6 dxz Ryd( 3d) 0.00016 1.69680 + 173 C 6 dxz Ryd( 4d) 0.00013 3.07781 + 174 C 6 dyz Ryd( 3d) 0.00051 1.53357 + 175 C 6 dyz Ryd( 4d) 0.00007 2.94784 + 176 C 6 dx2y2 Ryd( 3d) 0.00189 2.37739 + 177 C 6 dx2y2 Ryd( 4d) 0.00022 3.90156 + 178 C 6 dz2 Ryd( 3d) 0.00131 2.02824 + 179 C 6 dz2 Ryd( 4d) 0.00002 3.51688 + 180 C 6 f(0) Ryd( 4f) 0.00050 3.23027 + 181 C 6 f(c1) Ryd( 4f) 0.00041 3.46052 + 182 C 6 f(s1) Ryd( 4f) 0.00053 3.38588 + 183 C 6 f(c2) Ryd( 4f) 0.00002 3.30707 + 184 C 6 f(s2) Ryd( 4f) 0.00002 3.31254 + 185 C 6 f(c3) Ryd( 4f) 0.00061 4.00637 + 186 C 6 f(s3) Ryd( 4f) 0.00019 3.79418 + + 187 C 7 s Cor( 1s) 1.99999 -10.36594 + 188 C 7 s Val( 2s) 0.98364 -0.21338 + 189 C 7 s Ryd( 4s) 0.00096 2.22195 + 190 C 7 s Ryd( 3s) 0.00046 2.02879 + 191 C 7 s Ryd( 5s) 0.00000 17.34485 + 192 C 7 px Val( 2p) 0.94529 -0.11977 + 193 C 7 px Ryd( 3p) 0.00515 1.35780 + 194 C 7 px Ryd( 4p) 0.00093 2.17684 + 195 C 7 py Val( 2p) 1.05759 -0.05722 + 196 C 7 py Ryd( 3p) 0.00477 1.13823 + 197 C 7 py Ryd( 4p) 0.00012 2.19211 + 198 C 7 pz Val( 2p) 1.03872 -0.16454 + 199 C 7 pz Ryd( 3p) 0.00125 0.87758 + 200 C 7 pz Ryd( 4p) 0.00036 1.22715 + 201 C 7 dxy Ryd( 3d) 0.00160 2.16983 + 202 C 7 dxy Ryd( 4d) 0.00030 4.03736 + 203 C 7 dxz Ryd( 3d) 0.00162 1.31999 + 204 C 7 dxz Ryd( 4d) 0.00016 3.21223 + 205 C 7 dyz Ryd( 3d) 0.00031 1.59329 + 206 C 7 dyz Ryd( 4d) 0.00016 3.32783 + 207 C 7 dx2y2 Ryd( 3d) 0.00208 2.36075 + 208 C 7 dx2y2 Ryd( 4d) 0.00043 4.09812 + 209 C 7 dz2 Ryd( 3d) 0.00209 2.16860 + 210 C 7 dz2 Ryd( 4d) 0.00011 3.61418 + 211 C 7 f(0) Ryd( 4f) 0.00065 3.19944 + 212 C 7 f(c1) Ryd( 4f) 0.00058 3.17200 + 213 C 7 f(s1) Ryd( 4f) 0.00048 3.44350 + 214 C 7 f(c2) Ryd( 4f) 0.00003 3.21887 + 215 C 7 f(s2) Ryd( 4f) 0.00000 3.32547 + 216 C 7 f(c3) Ryd( 4f) 0.00072 3.83680 + 217 C 7 f(s3) Ryd( 4f) 0.00026 3.79287 + + 218 Br 8 s Cor( 1s) 2.00000 -468.42572 + 219 Br 8 s Cor( 2s) 2.00000 -71.70139 + 220 Br 8 s Cor( 3s) 1.99999 -14.52924 + 221 Br 8 s Val( 4s) 1.85887 -0.77628 + 222 Br 8 s Ryd( 5s) 0.00125 1.22290 + 223 Br 8 s Ryd( 6s) 0.00000 7.49302 + 224 Br 8 px Cor( 2p) 2.00000 -42.02385 + 225 Br 8 px Cor( 3p) 2.00000 -21.10567 + 226 Br 8 px Val( 4p) 1.16855 -0.26168 + 227 Br 8 px Ryd( 5p) 0.00233 0.60404 + 228 Br 8 px Ryd( 6p) 0.00003 1.68794 + 229 Br 8 py Cor( 2p) 2.00000 -42.01668 + 230 Br 8 py Cor( 3p) 2.00000 -21.09787 + 231 Br 8 py Val( 4p) 1.95923 -0.37611 + 232 Br 8 py Ryd( 5p) 0.00083 0.57511 + 233 Br 8 py Ryd( 6p) 0.00001 1.57252 + 234 Br 8 pz Cor( 2p) 2.00000 -42.01685 + 235 Br 8 pz Cor( 3p) 2.00000 -21.09804 + 236 Br 8 pz Val( 4p) 1.93365 -0.37468 + 237 Br 8 pz Ryd( 5p) 0.00130 0.53974 + 238 Br 8 pz Ryd( 6p) 0.00003 1.53298 + 239 Br 8 dxy Cor( 3d) 1.99999 -2.75101 + 240 Br 8 dxy Ryd( 4d) 0.00088 1.17085 + 241 Br 8 dxy Ryd( 5d) 0.00003 1.51820 + 242 Br 8 dxy Ryd( 6d) 0.00000 4.41293 + 243 Br 8 dxz Cor( 3d) 1.99999 -2.75117 + 244 Br 8 dxz Ryd( 4d) 0.00219 0.87845 + 245 Br 8 dxz Ryd( 5d) 0.00001 1.35246 + 246 Br 8 dxz Ryd( 6d) 0.00000 4.19439 + 247 Br 8 dyz Cor( 3d) 2.00000 -2.74196 + 248 Br 8 dyz Ryd( 4d) 0.00012 0.67453 + 249 Br 8 dyz Ryd( 5d) 0.00003 1.21764 + 250 Br 8 dyz Ryd( 6d) 0.00000 4.05727 + 251 Br 8 dx2y2 Cor( 3d) 1.99999 -2.75120 + 252 Br 8 dx2y2 Ryd( 5d) 0.00196 1.68790 + 253 Br 8 dx2y2 Ryd( 4d) 0.00003 1.41733 + 254 Br 8 dx2y2 Ryd( 6d) 0.00001 4.54235 + 255 Br 8 dz2 Cor( 3d) 1.99999 -2.74519 + 256 Br 8 dz2 Ryd( 4d) 0.00061 1.07211 + 257 Br 8 dz2 Ryd( 5d) 0.00003 1.33428 + 258 Br 8 dz2 Ryd( 6d) 0.00000 4.32202 + 259 Br 8 f(0) Ryd( 4f) 0.00008 1.78188 + 260 Br 8 f(c1) Ryd( 4f) 0.00007 2.08912 + 261 Br 8 f(s1) Ryd( 4f) 0.00001 1.67504 + 262 Br 8 f(c2) Ryd( 4f) 0.00010 1.89655 + 263 Br 8 f(s2) Ryd( 4f) 0.00001 1.74043 + 264 Br 8 f(c3) Ryd( 4f) 0.00013 2.18712 + 265 Br 8 f(s3) Ryd( 4f) 0.00012 2.24555 + + 266 C 9 s Cor( 1s) 1.99999 -10.31283 + 267 C 9 s Val( 2s) 0.98054 -0.15391 + 268 C 9 s Ryd( 3s) 0.00097 1.51756 + 269 C 9 s Ryd( 4s) 0.00006 2.03721 + 270 C 9 s Ryd( 5s) 0.00000 21.13664 + 271 C 9 px Val( 2p) 1.10412 -0.06097 + 272 C 9 px Ryd( 3p) 0.00486 1.13228 + 273 C 9 px Ryd( 4p) 0.00028 1.91532 + 274 C 9 py Val( 2p) 1.13445 -0.08175 + 275 C 9 py Ryd( 3p) 0.00308 1.08419 + 276 C 9 py Ryd( 4p) 0.00013 1.97450 + 277 C 9 pz Val( 2p) 1.00823 -0.13496 + 278 C 9 pz Ryd( 3p) 0.00140 0.70536 + 279 C 9 pz Ryd( 4p) 0.00017 1.31458 + 280 C 9 dxy Ryd( 3d) 0.00084 2.39965 + 281 C 9 dxy Ryd( 4d) 0.00048 3.89561 + 282 C 9 dxz Ryd( 3d) 0.00034 1.66965 + 283 C 9 dxz Ryd( 4d) 0.00009 2.95486 + 284 C 9 dyz Ryd( 3d) 0.00034 1.60260 + 285 C 9 dyz Ryd( 4d) 0.00007 2.91833 + 286 C 9 dx2y2 Ryd( 3d) 0.00228 2.38662 + 287 C 9 dx2y2 Ryd( 4d) 0.00007 3.74224 + 288 C 9 dz2 Ryd( 3d) 0.00124 2.03477 + 289 C 9 dz2 Ryd( 4d) 0.00002 3.45194 + 290 C 9 f(0) Ryd( 4f) 0.00048 3.22597 + 291 C 9 f(c1) Ryd( 4f) 0.00044 3.45526 + 292 C 9 f(s1) Ryd( 4f) 0.00048 3.37544 + 293 C 9 f(c2) Ryd( 4f) 0.00001 3.31652 + 294 C 9 f(s2) Ryd( 4f) 0.00003 3.28547 + 295 C 9 f(c3) Ryd( 4f) 0.00055 3.97809 + 296 C 9 f(s3) Ryd( 4f) 0.00023 3.77706 + + 297 C 10 s Cor( 1s) 1.99999 -10.31476 + 298 C 10 s Val( 2s) 0.97112 -0.13673 + 299 C 10 s Ryd( 4s) 0.00107 1.66724 + 300 C 10 s Ryd( 3s) 0.00005 1.60626 + 301 C 10 s Ryd( 5s) 0.00000 20.59001 + 302 C 10 px Val( 2p) 1.05595 -0.03558 + 303 C 10 px Ryd( 3p) 0.00318 1.17854 + 304 C 10 px Ryd( 4p) 0.00016 1.82951 + 305 C 10 py Val( 2p) 1.15541 -0.06567 + 306 C 10 py Ryd( 3p) 0.00433 1.22842 + 307 C 10 py Ryd( 4p) 0.00014 2.02795 + 308 C 10 pz Val( 2p) 0.93537 -0.12258 + 309 C 10 pz Ryd( 3p) 0.00094 0.79169 + 310 C 10 pz Ryd( 4p) 0.00015 1.24328 + 311 C 10 dxy Ryd( 3d) 0.00124 2.68307 + 312 C 10 dxy Ryd( 4d) 0.00038 3.91019 + 313 C 10 dxz Ryd( 3d) 0.00026 1.87220 + 314 C 10 dxz Ryd( 4d) 0.00011 2.95643 + 315 C 10 dyz Ryd( 3d) 0.00031 1.75076 + 316 C 10 dyz Ryd( 4d) 0.00005 2.85248 + 317 C 10 dx2y2 Ryd( 3d) 0.00105 2.72816 + 318 C 10 dx2y2 Ryd( 4d) 0.00040 3.88868 + 319 C 10 dz2 Ryd( 3d) 0.00103 2.21066 + 320 C 10 dz2 Ryd( 4d) 0.00002 3.42192 + 321 C 10 f(0) Ryd( 4f) 0.00035 3.28876 + 322 C 10 f(c1) Ryd( 4f) 0.00034 3.51024 + 323 C 10 f(s1) Ryd( 4f) 0.00045 3.45227 + 324 C 10 f(c2) Ryd( 4f) 0.00001 3.36686 + 325 C 10 f(s2) Ryd( 4f) 0.00001 3.36566 + 326 C 10 f(c3) Ryd( 4f) 0.00048 4.09251 + 327 C 10 f(s3) Ryd( 4f) 0.00018 3.88400 + + 328 C 11 s Cor( 1s) 1.99999 -10.30296 + 329 C 11 s Val( 2s) 0.94161 -0.11208 + 330 C 11 s Ryd( 3s) 0.00151 1.63298 + 331 C 11 s Ryd( 4s) 0.00014 1.74464 + 332 C 11 s Ryd( 5s) 0.00000 20.47288 + 333 C 11 px Val( 2p) 1.08789 -0.05342 + 334 C 11 px Ryd( 3p) 0.00552 1.32675 + 335 C 11 px Ryd( 4p) 0.00027 2.32244 + 336 C 11 py Val( 2p) 1.08598 -0.04004 + 337 C 11 py Ryd( 3p) 0.00370 1.26569 + 338 C 11 py Ryd( 4p) 0.00033 2.07188 + 339 C 11 pz Val( 2p) 1.04657 -0.13143 + 340 C 11 pz Ryd( 3p) 0.00133 0.73961 + 341 C 11 pz Ryd( 4p) 0.00011 1.44100 + 342 C 11 dxy Ryd( 3d) 0.00125 3.22332 + 343 C 11 dxy Ryd( 4d) 0.00031 4.41658 + 344 C 11 dxz Ryd( 3d) 0.00022 1.81823 + 345 C 11 dxz Ryd( 4d) 0.00011 3.15121 + 346 C 11 dyz Ryd( 3d) 0.00045 1.93803 + 347 C 11 dyz Ryd( 4d) 0.00016 3.19578 + 348 C 11 dx2y2 Ryd( 3d) 0.00137 3.05934 + 349 C 11 dx2y2 Ryd( 4d) 0.00046 4.39071 + 350 C 11 dz2 Ryd( 3d) 0.00106 2.97734 + 351 C 11 dz2 Ryd( 4d) 0.00002 3.75035 + 352 C 11 f(0) Ryd( 4f) 0.00064 3.29967 + 353 C 11 f(c1) Ryd( 4f) 0.00053 3.39714 + 354 C 11 f(s1) Ryd( 4f) 0.00050 3.47558 + 355 C 11 f(c2) Ryd( 4f) 0.00003 3.36995 + 356 C 11 f(s2) Ryd( 4f) 0.00005 3.33231 + 357 C 11 f(c3) Ryd( 4f) 0.00077 4.03007 + 358 C 11 f(s3) Ryd( 4f) 0.00016 3.94879 + + 359 H 12 s Val( 1s) 0.75893 0.04028 + 360 H 12 s Ryd( 2s) 0.00034 0.83218 + 361 H 12 s Ryd( 3s) 0.00002 1.86292 + 362 H 12 px Ryd( 2p) 0.00032 2.63530 + 363 H 12 py Ryd( 2p) 0.00012 2.45392 + 364 H 12 pz Ryd( 2p) 0.00048 2.63960 + + 365 H 13 s Val( 1s) 0.75893 0.04028 + 366 H 13 s Ryd( 2s) 0.00034 0.83215 + 367 H 13 s Ryd( 3s) 0.00002 1.86296 + 368 H 13 px Ryd( 2p) 0.00032 2.63518 + 369 H 13 py Ryd( 2p) 0.00012 2.45389 + 370 H 13 pz Ryd( 2p) 0.00048 2.63974 + + 371 H 14 s Val( 1s) 0.77426 0.03491 + 372 H 14 s Ryd( 2s) 0.00051 0.89369 + 373 H 14 s Ryd( 3s) 0.00002 1.83320 + 374 H 14 px Ryd( 2p) 0.00013 2.45041 + 375 H 14 py Ryd( 2p) 0.00033 2.66739 + 376 H 14 pz Ryd( 2p) 0.00051 2.63742 + + 377 H 15 s Val( 1s) 0.77426 0.03491 + 378 H 15 s Ryd( 2s) 0.00051 0.89369 + 379 H 15 s Ryd( 3s) 0.00002 1.83320 + 380 H 15 px Ryd( 2p) 0.00013 2.45041 + 381 H 15 py Ryd( 2p) 0.00033 2.66737 + 382 H 15 pz Ryd( 2p) 0.00051 2.63744 + + 383 H 16 s Val( 1s) 0.76868 0.04747 + 384 H 16 s Ryd( 2s) 0.00081 0.64641 + 385 H 16 s Ryd( 3s) 0.00009 2.12579 + 386 H 16 px Ryd( 2p) 0.00017 2.64758 + 387 H 16 py Ryd( 2p) 0.00052 2.94845 + 388 H 16 pz Ryd( 2p) 0.00012 2.21217 + + 389 H 17 s Val( 1s) 0.76698 0.05461 + 390 H 17 s Ryd( 2s) 0.00054 0.61695 + 391 H 17 s Ryd( 3s) 0.00010 2.13162 + 392 H 17 px Ryd( 2p) 0.00030 2.71640 + 393 H 17 py Ryd( 2p) 0.00041 2.82704 + 394 H 17 pz Ryd( 2p) 0.00011 2.19743 + + 395 H 18 s Val( 1s) 0.76288 0.06588 + 396 H 18 s Ryd( 2s) 0.00061 0.85305 + 397 H 18 s Ryd( 3s) 0.00010 1.88924 + 398 H 18 px Ryd( 2p) 0.00018 2.65248 + 399 H 18 py Ryd( 2p) 0.00053 2.96414 + 400 H 18 pz Ryd( 2p) 0.00010 2.21187 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.52472 1.99999 6.50049 0.02424 8.52472 + C 2 0.57494 1.99999 3.39392 0.03116 5.42506 + C 3 -0.50777 1.99999 4.49582 0.01196 6.50777 + C 4 -0.42749 1.99999 4.41700 0.01049 6.42749 + C 5 0.05447 1.99999 3.92937 0.01618 5.94553 + C 6 -0.24710 1.99999 4.22781 0.01931 6.24710 + C 7 -0.05080 1.99999 4.02523 0.02558 6.05080 + Br 8 0.06753 27.99995 6.92030 0.01222 34.93247 + C 9 -0.24629 1.99999 4.22735 0.01895 6.24629 + C 10 -0.13454 1.99999 4.11786 0.01670 6.13454 + C 11 -0.18304 1.99999 4.16205 0.02100 6.18304 + H 12 0.23980 0.00000 0.75893 0.00127 0.76020 + H 13 0.23980 0.00000 0.75893 0.00127 0.76020 + H 14 0.22423 0.00000 0.77426 0.00151 0.77577 + H 15 0.22423 0.00000 0.77426 0.00151 0.77577 + H 16 0.22960 0.00000 0.76868 0.00172 0.77040 + H 17 0.23156 0.00000 0.76698 0.00146 0.76844 + H 18 0.23560 0.00000 0.76288 0.00152 0.76440 + ==================================================================== + * Total * 0.00000 47.99983 55.78213 0.21804 104.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99983 ( 99.9996% of 48) + Valence 55.78213 ( 99.6109% of 56) + Natural Minimal Basis 103.78196 ( 99.7903% of 104) + Natural Rydberg Basis 0.21804 ( 0.2097% of 104) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.69)2p( 4.81)3d( 0.02) + C 2 [core]2s( 0.88)2p( 2.52)3s( 0.01)3p( 0.01)4p( 0.01) + C 3 [core]2s( 1.09)2p( 3.41)3d( 0.01) + C 4 [core]2s( 1.05)2p( 3.37) + C 5 [core]2s( 0.91)2p( 3.02)3p( 0.01) + C 6 [core]2s( 0.97)2p( 3.26)3p( 0.01)3d( 0.01) + C 7 [core]2s( 0.98)2p( 3.04)3p( 0.01)3d( 0.01) + Br 8 [core]4s( 1.86)4p( 5.06) + C 9 [core]2s( 0.98)2p( 3.25)3p( 0.01)3d( 0.01) + C 10 [core]2s( 0.97)2p( 3.15)3p( 0.01) + C 11 [core]2s( 0.94)2p( 3.22)3p( 0.01) + H 12 1s( 0.76) + H 13 1s( 0.76) + H 14 1s( 0.77) + H 15 1s( 0.77) + H 16 1s( 0.77) + H 17 1s( 0.77) + H 18 1s( 0.76) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8182 0.0695 0.0084 0.0342 0.0011 0.0145 0.0028 0.0013 + 2. C 1.8182 0.0000 0.9691 0.0079 0.0215 0.0085 0.0070 0.0024 0.0103 + 3. C 0.0695 0.9691 0.0000 1.0110 0.0045 0.0065 0.0006 0.0005 0.0002 + 4. C 0.0084 0.0079 1.0110 0.0000 1.0196 0.0072 0.0091 0.0015 0.0018 + 5. C 0.0342 0.0215 0.0045 1.0196 0.0000 1.3893 0.0127 0.0173 0.0975 + 6. C 0.0011 0.0085 0.0065 0.0072 1.3893 0.0000 1.4304 0.0470 0.0111 + 7. C 0.0145 0.0070 0.0006 0.0091 0.0127 1.4304 0.0000 1.0534 1.3775 + 8. Br 0.0028 0.0024 0.0005 0.0015 0.0173 0.0470 1.0534 0.0000 0.0417 + 9. C 0.0013 0.0103 0.0002 0.0018 0.0975 0.0111 1.3775 0.0417 0.0000 + 10. C 0.0226 0.0108 0.0080 0.0094 0.0104 0.1125 0.0119 0.0176 1.4729 + 11. C 0.0661 1.0137 0.0112 0.0067 1.3738 0.0089 0.0875 0.0133 0.0084 + 12. H 0.0108 0.0047 0.9106 0.0010 0.0043 0.0000 0.0010 0.0002 0.0003 + 13. H 0.0108 0.0047 0.9106 0.0010 0.0043 0.0000 0.0010 0.0002 0.0003 + 14. H 0.0022 0.0035 0.0014 0.9141 0.0017 0.0062 0.0001 0.0000 0.0040 + 15. H 0.0022 0.0035 0.0014 0.9141 0.0017 0.0063 0.0001 0.0000 0.0040 + 16. H 0.0006 0.0003 0.0003 0.0022 0.0034 0.9125 0.0027 0.0043 0.0101 + 17. H 0.0002 0.0002 0.0005 0.0005 0.0009 0.0096 0.0023 0.0041 0.9143 + 18. H 0.0015 0.0020 0.0011 0.0003 0.0096 0.0005 0.0083 0.0010 0.0027 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0226 0.0661 0.0108 0.0108 0.0022 0.0022 0.0006 0.0002 0.0015 + 2. C 0.0108 1.0137 0.0047 0.0047 0.0035 0.0035 0.0003 0.0002 0.0020 + 3. C 0.0080 0.0112 0.9106 0.9106 0.0014 0.0014 0.0003 0.0005 0.0011 + 4. C 0.0094 0.0067 0.0010 0.0010 0.9141 0.9141 0.0022 0.0005 0.0003 + 5. C 0.0104 1.3738 0.0043 0.0043 0.0017 0.0017 0.0034 0.0009 0.0096 + 6. C 0.1125 0.0089 0.0000 0.0000 0.0062 0.0063 0.9125 0.0096 0.0005 + 7. C 0.0119 0.0875 0.0010 0.0010 0.0001 0.0001 0.0027 0.0023 0.0083 + 8. Br 0.0176 0.0133 0.0002 0.0002 0.0000 0.0000 0.0043 0.0041 0.0010 + 9. C 1.4729 0.0084 0.0003 0.0003 0.0040 0.0040 0.0101 0.9143 0.0027 + 10. C 0.0000 1.3580 0.0007 0.0007 0.0000 0.0000 0.0007 0.0033 0.9120 + 11. C 1.3580 0.0000 0.0039 0.0039 0.0119 0.0119 0.0108 0.0085 0.0027 + 12. H 0.0007 0.0039 0.0000 0.0009 0.0021 0.0028 0.0000 0.0000 0.0000 + 13. H 0.0007 0.0039 0.0009 0.0000 0.0028 0.0021 0.0000 0.0000 0.0000 + 14. H 0.0000 0.0119 0.0021 0.0028 0.0000 0.0003 0.0001 0.0000 0.0002 + 15. H 0.0000 0.0119 0.0028 0.0021 0.0003 0.0000 0.0001 0.0000 0.0002 + 16. H 0.0007 0.0108 0.0000 0.0000 0.0001 0.0001 0.0000 0.0003 0.0006 + 17. H 0.0033 0.0085 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0030 + 18. H 0.9120 0.0027 0.0000 0.0000 0.0002 0.0002 0.0006 0.0030 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0669 + 2. C 3.8883 + 3. C 3.9071 + 4. C 3.9160 + 5. C 4.0067 + 6. C 3.9575 + 7. C 4.0203 + 8. Br 1.2074 + 9. C 3.9584 + 10. C 3.9514 + 11. C 4.0012 + 12. H 0.9433 + 13. H 0.9433 + 14. H 0.9509 + 15. H 0.9509 + 16. H 0.9490 + 17. H 0.9477 + 18. H 0.9458 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3484 0.2637 0.0916 0.1848 0.0333 0.1203 0.0526 0.0365 + 2. C 1.3484 0.0000 0.9844 0.0888 0.1465 0.0920 0.0837 0.0495 0.1013 + 3. C 0.2637 0.9844 0.0000 1.0055 0.0671 0.0805 0.0239 0.0232 0.0158 + 4. C 0.0916 0.0888 1.0055 0.0000 1.0098 0.0848 0.0955 0.0383 0.0430 + 5. C 0.1848 0.1465 0.0671 1.0098 0.0000 1.1787 0.1126 0.1315 0.3122 + 6. C 0.0333 0.0920 0.0805 0.0848 1.1787 0.0000 1.1960 0.2169 0.1052 + 7. C 0.1203 0.0837 0.0239 0.0955 0.1126 1.1960 0.0000 1.0264 1.1737 + 8. Br 0.0526 0.0495 0.0232 0.0383 0.1315 0.2169 1.0264 0.0000 0.2043 + 9. C 0.0365 0.1013 0.0158 0.0430 0.3122 0.1052 1.1737 0.2043 0.0000 + 10. C 0.1502 0.1041 0.0897 0.0971 0.1019 0.3354 0.1092 0.1325 1.2136 + 11. C 0.2571 1.0068 0.1056 0.0819 1.1721 0.0942 0.2959 0.1155 0.0916 + 12. H 0.1038 0.0687 0.9543 0.0316 0.0656 0.0056 0.0311 0.0146 0.0165 + 13. H 0.1038 0.0688 0.9542 0.0316 0.0656 0.0056 0.0311 0.0146 0.0165 + 14. H 0.0469 0.0590 0.0376 0.9561 0.0412 0.0791 0.0118 0.0042 0.0633 + 15. H 0.0469 0.0590 0.0376 0.9561 0.0412 0.0791 0.0118 0.0042 0.0633 + 16. H 0.0239 0.0160 0.0172 0.0474 0.0584 0.9553 0.0523 0.0657 0.1003 + 17. H 0.0129 0.0152 0.0230 0.0214 0.0302 0.0978 0.0483 0.0638 0.9562 + 18. H 0.0392 0.0447 0.0333 0.0179 0.0982 0.0226 0.0913 0.0319 0.0520 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.1502 0.2571 0.1038 0.1038 0.0469 0.0469 0.0239 0.0129 0.0392 + 2. C 0.1041 1.0068 0.0687 0.0688 0.0590 0.0590 0.0160 0.0152 0.0447 + 3. C 0.0897 0.1056 0.9543 0.9542 0.0376 0.0376 0.0172 0.0230 0.0333 + 4. C 0.0971 0.0819 0.0316 0.0316 0.9561 0.9561 0.0474 0.0214 0.0179 + 5. C 0.1019 1.1721 0.0656 0.0656 0.0412 0.0412 0.0584 0.0302 0.0982 + 6. C 0.3354 0.0942 0.0056 0.0056 0.0791 0.0791 0.9553 0.0978 0.0226 + 7. C 0.1092 0.2959 0.0311 0.0311 0.0118 0.0118 0.0523 0.0483 0.0913 + 8. Br 0.1325 0.1155 0.0146 0.0146 0.0042 0.0042 0.0657 0.0638 0.0319 + 9. C 1.2136 0.0916 0.0165 0.0165 0.0633 0.0633 0.1003 0.9562 0.0520 + 10. C 0.0000 1.1653 0.0255 0.0255 0.0068 0.0068 0.0259 0.0574 0.9550 + 11. C 1.1653 0.0000 0.0626 0.0625 0.1092 0.1092 0.1037 0.0921 0.0517 + 12. H 0.0255 0.0626 0.0000 0.0298 0.0460 0.0533 0.0036 0.0023 0.0040 + 13. H 0.0255 0.0625 0.0298 0.0000 0.0533 0.0460 0.0036 0.0023 0.0040 + 14. H 0.0068 0.1092 0.0460 0.0533 0.0000 0.0168 0.0107 0.0033 0.0135 + 15. H 0.0068 0.1092 0.0533 0.0460 0.0168 0.0000 0.0107 0.0033 0.0135 + 16. H 0.0259 0.1037 0.0036 0.0036 0.0107 0.0107 0.0000 0.0162 0.0254 + 17. H 0.0574 0.0921 0.0023 0.0023 0.0033 0.0033 0.0162 0.0000 0.0547 + 18. H 0.9550 0.0517 0.0040 0.0040 0.0135 0.0135 0.0254 0.0547 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 99.57041 4.42959 24 20 0 8 4 6 + 2 2 1.86 100.42887 3.57113 24 20 0 8 3 4 + 3 2 1.68 101.07503 2.92497 24 21 0 7 2 4 + 4 2 1.66 101.73348 2.26652 24 22 0 6 1 4 + 5 2 1.64 101.73348 2.26652 24 22 0 6 1 4 + 6 2 1.62 102.31360 1.68640 24 23 0 5 0 4 + 7 2 1.61 102.31360 1.68640 24 23 0 5 0 4 + 8 2 1.60 102.31360 1.68640 24 23 0 5 0 4 + 9 2 1.62 102.31360 1.68640 24 23 0 5 0 4 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99983 (100.000% of 48) + Valence Lewis 54.31377 ( 96.989% of 56) + ================== ============================= + Total Lewis 102.31360 ( 98.378% of 104) + ----------------------------------------------------- + Valence non-Lewis 1.56982 ( 1.509% of 104) + Rydberg non-Lewis 0.11657 ( 0.112% of 104) + ================== ============================= + Total non-Lewis 1.68640 ( 1.622% of 104) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 7. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 8. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 8 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 8 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 8 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 8 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 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 + 0.0000 0.0000 0.0000 + 14. (2.00000) CR ( 7)Br 8 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 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 0.0000 0.0000 + 15. (2.00000) CR ( 8)Br 8 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 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 + 16. (2.00000) CR ( 9)Br 8 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 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 0.0000 0.0000 + 17. (1.99999) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 18. (1.99999) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 19. (2.00000) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 20. (1.99999) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 21. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.97823) LP ( 1) O 1 s( 58.00%)p 0.72( 41.90%)d 0.00( 0.10%) + f 0.00( 0.00%) + 0.0000 0.7616 0.0015 -0.0001 -0.0002 + 0.4185 0.0010 -0.0031 0.4938 0.0002 + -0.0040 0.0001 0.0000 0.0000 -0.0252 + -0.0002 0.0000 0.0000 0.0000 0.0000 + 0.0046 0.0001 0.0172 0.0006 0.0000 + -0.0007 -0.0009 0.0000 0.0000 -0.0023 + 0.0013 + 26. (1.86706) LP ( 2) O 1 s( 0.02%)p99.99( 99.76%)d11.51( 0.21%) + f 0.52( 0.01%) + 0.0000 0.0135 0.0010 0.0000 0.0000 + -0.7720 -0.0124 0.0006 0.6335 0.0112 + -0.0010 0.0000 0.0000 0.0000 0.0089 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0450 -0.0006 0.0001 0.0000 0.0000 + 0.0007 -0.0006 0.0000 0.0000 -0.0044 + -0.0087 + 27. (1.99157) LP ( 1)Br 8 s( 86.23%)p 0.16( 13.76%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9286 -0.0066 + 0.0000 0.0000 0.0000 -0.3680 -0.0084 + 0.0000 0.0000 0.0000 -0.0454 -0.0010 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0022 -0.0005 0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0090 + 0.0020 0.0002 0.0000 0.0041 0.0003 + -0.0002 0.0000 0.0017 0.0002 0.0000 + 0.0000 -0.0024 -0.0009 + 28. (1.97221) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0004 -0.0003 + 0.0000 0.0000 0.0000 0.1233 -0.0015 + -0.0002 0.0000 0.0000 -0.9922 0.0125 + 0.0007 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0089 0.0007 0.0006 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0020 + 0.0004 -0.0002 0.0000 -0.0001 -0.0001 + 0.0000 0.0000 -0.0002 0.0018 0.0000 + 0.0000 0.0020 -0.0050 + 29. (1.93434) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 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 0.0000 + 0.0000 0.0000 0.0000 0.9998 -0.0127 + -0.0011 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0120 0.0002 -0.0007 0.0000 + 0.0014 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0043 0.0000 0.0000 0.0052 + 0.0013 0.0000 0.0000 + 30. (1.99725) BD ( 1) O 1- C 2 + ( 64.46%) 0.8028* O 1 s( 41.88%)p 1.37( 57.53%)d 0.01( 0.58%) + f 0.00( 0.01%) + 0.0000 0.6472 -0.0029 0.0000 0.0003 + -0.4741 0.0119 -0.0059 -0.5916 0.0168 + -0.0068 -0.0001 0.0000 0.0000 0.0657 + -0.0004 0.0000 0.0000 0.0000 0.0000 + -0.0142 0.0000 -0.0360 0.0005 0.0000 + 0.0029 0.0036 0.0000 0.0000 0.0072 + -0.0036 + ( 35.54%) 0.5962* C 2 s( 34.36%)p 1.91( 65.50%)d 0.00( 0.11%) + f 0.00( 0.03%) + 0.0000 0.5831 -0.0598 -0.0045 -0.0004 + 0.5082 -0.0373 0.0030 0.6275 -0.0393 + 0.0040 0.0000 0.0000 0.0000 0.0217 + -0.0190 0.0000 0.0000 0.0000 0.0000 + -0.0052 0.0035 -0.0107 0.0103 0.0000 + -0.0052 -0.0062 0.0000 0.0000 -0.0123 + 0.0066 + 31. (1.98148) BD ( 2) O 1- C 2 + ( 67.71%) 0.8229* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.36%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9980 -0.0123 -0.0005 0.0000 + 0.0000 -0.0383 -0.0008 -0.0467 -0.0011 + 0.0000 0.0000 0.0000 0.0000 -0.0056 + 0.0000 0.0000 -0.0021 0.0098 0.0000 + 0.0000 + ( 32.29%) 0.5682* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.15%) + f 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9988 0.0225 0.0105 0.0000 + 0.0000 0.0219 0.0036 0.0305 0.0089 + 0.0000 0.0000 0.0000 0.0000 -0.0155 + 0.0000 0.0000 0.0003 0.0042 0.0000 + 0.0000 + 32. (1.98429) BD ( 1) C 2- C 3 + ( 47.60%) 0.6899* C 2 s( 32.45%)p 2.08( 67.45%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5692 0.0230 0.0009 -0.0009 + 0.2945 -0.0087 0.0082 -0.7664 -0.0113 + 0.0077 0.0000 0.0000 0.0000 -0.0105 + 0.0015 0.0000 0.0000 0.0000 0.0000 + -0.0196 -0.0113 -0.0086 -0.0049 0.0000 + -0.0014 0.0114 0.0000 0.0000 -0.0062 + 0.0089 + ( 52.40%) 0.7239* C 3 s( 25.12%)p 2.97( 74.71%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 0.5011 0.0058 0.0036 -0.0002 + -0.2125 -0.0175 0.0040 0.8376 -0.0029 + -0.0044 -0.0001 0.0000 0.0000 -0.0187 + -0.0028 0.0000 0.0000 0.0000 0.0000 + -0.0248 0.0024 -0.0223 -0.0023 0.0000 + 0.0094 -0.0049 0.0000 0.0000 0.0047 + -0.0079 + 33. (1.97908) BD ( 1) C 2- C 11 + ( 47.07%) 0.6861* C 2 s( 33.35%)p 2.00( 66.56%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5771 0.0220 0.0015 0.0010 + -0.8070 -0.0009 0.0069 0.1190 -0.0072 + 0.0056 0.0000 0.0000 0.0000 -0.0037 + 0.0039 0.0000 0.0000 0.0000 0.0000 + 0.0219 0.0080 -0.0087 -0.0032 0.0000 + 0.0096 0.0006 0.0000 0.0000 -0.0114 + -0.0003 + ( 52.93%) 0.7275* C 11 s( 29.56%)p 2.38( 70.29%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5436 0.0121 0.0027 -0.0001 + 0.8364 0.0200 -0.0076 0.0503 -0.0156 + 0.0066 0.0000 0.0000 0.0000 -0.0036 + -0.0026 0.0000 0.0000 0.0000 0.0000 + 0.0275 -0.0021 -0.0162 -0.0006 0.0000 + -0.0174 0.0017 0.0000 0.0000 0.0140 + -0.0007 + 34. (1.98438) BD ( 1) C 3- C 4 + ( 49.70%) 0.7049* C 3 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5255 -0.0195 -0.0001 0.0001 + -0.6940 0.0032 0.0057 -0.4901 0.0150 + -0.0050 0.0000 0.0000 0.0000 0.0177 + -0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0180 0.0022 -0.0215 -0.0023 0.0000 + 0.0117 -0.0012 0.0000 0.0000 0.0023 + -0.0079 + ( 50.30%) 0.7093* C 4 s( 26.76%)p 2.73( 73.11%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5171 0.0134 -0.0019 0.0001 + 0.7573 -0.0109 0.0022 0.3966 0.0101 + 0.0071 0.0000 0.0000 0.0000 -0.0237 + 0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0023 0.0060 -0.0224 0.0035 0.0000 + -0.0043 -0.0114 0.0000 0.0000 0.0010 + 0.0080 + 35. (1.97067) BD ( 1) C 3- H 12 + ( 61.71%) 0.7855* C 3 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4856 0.0049 -0.0017 0.0000 + 0.4855 -0.0026 0.0033 -0.1673 0.0008 + -0.0043 -0.7068 -0.0074 -0.0008 -0.0043 + 0.0014 -0.0181 0.0042 0.0015 0.0024 + 0.0040 -0.0027 0.0174 0.0005 0.0015 + 0.0093 -0.0029 -0.0018 0.0017 0.0034 + -0.0058 + ( 38.29%) 0.6188* H 12 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0011 -0.0001 -0.0188 0.0049 + 0.0240 + 36. (1.97066) BD ( 1) C 3- H 13 + ( 61.71%) 0.7855* C 3 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4856 0.0049 -0.0017 0.0000 + 0.4854 -0.0026 0.0033 -0.1672 0.0008 + -0.0043 0.7069 0.0074 0.0008 -0.0043 + 0.0014 0.0181 -0.0042 -0.0015 -0.0024 + 0.0040 -0.0027 0.0174 0.0005 -0.0015 + 0.0093 -0.0029 0.0018 -0.0017 0.0034 + -0.0058 + ( 38.29%) 0.6188* H 13 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0011 -0.0001 -0.0188 0.0049 + -0.0241 + 37. (1.97814) BD ( 1) C 4- C 5 + ( 49.82%) 0.7058* C 4 s( 27.33%)p 2.65( 72.55%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5227 0.0057 0.0019 -0.0001 + -0.6471 0.0141 0.0028 0.5537 0.0054 + 0.0038 0.0000 0.0000 0.0000 0.0241 + -0.0027 0.0000 0.0000 0.0000 0.0000 + -0.0005 0.0029 -0.0213 0.0034 0.0000 + 0.0004 -0.0107 0.0000 0.0000 0.0032 + 0.0078 + ( 50.18%) 0.7084* C 5 s( 30.73%)p 2.25( 69.15%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5544 0.0003 0.0028 -0.0002 + 0.5517 0.0178 -0.0097 -0.6219 0.0027 + 0.0009 0.0000 0.0000 0.0000 -0.0181 + -0.0057 0.0000 0.0000 0.0000 0.0000 + 0.0037 0.0034 -0.0151 -0.0019 0.0000 + -0.0135 0.0117 0.0000 0.0000 -0.0091 + -0.0099 + 38. (1.97456) BD ( 1) C 4- H 14 + ( 61.16%) 0.7821* C 4 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4788 -0.0085 0.0000 0.0000 + -0.0559 -0.0030 0.0021 -0.5168 -0.0001 + 0.0044 0.7068 0.0078 0.0006 -0.0016 + 0.0006 -0.0056 -0.0005 -0.0188 0.0035 + -0.0052 -0.0031 0.0175 -0.0015 -0.0019 + -0.0011 -0.0092 -0.0022 0.0003 0.0021 + 0.0064 + ( 38.84%) 0.6232* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0020 -0.0001 0.0026 0.0191 + -0.0247 + 39. (1.97456) BD ( 1) C 4- H 15 + ( 61.16%) 0.7821* C 4 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4788 -0.0085 0.0000 0.0000 + -0.0559 -0.0030 0.0021 -0.5168 -0.0001 + 0.0044 -0.7068 -0.0078 -0.0006 -0.0016 + 0.0006 0.0055 0.0005 0.0188 -0.0035 + -0.0052 -0.0031 0.0175 -0.0015 0.0019 + -0.0011 -0.0092 0.0022 -0.0003 0.0021 + 0.0064 + ( 38.84%) 0.6232* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0020 -0.0001 0.0026 0.0191 + 0.0247 + 40. (1.97501) BD ( 1) C 5- C 6 + ( 50.28%) 0.7091* C 5 s( 36.25%)p 1.76( 63.63%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6020 -0.0082 -0.0022 -0.0001 + -0.7819 -0.0001 0.0009 -0.1566 0.0201 + -0.0036 0.0000 0.0000 0.0000 0.0008 + 0.0053 0.0000 0.0000 0.0000 0.0000 + 0.0211 -0.0041 -0.0131 0.0006 0.0000 + 0.0166 0.0015 0.0000 0.0000 -0.0140 + -0.0094 + ( 49.72%) 0.7052* C 6 s( 35.82%)p 1.79( 63.96%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5984 -0.0064 -0.0017 -0.0001 + 0.7961 -0.0143 -0.0018 0.0724 0.0193 + -0.0038 0.0000 0.0000 0.0000 0.0156 + 0.0018 0.0000 0.0000 0.0000 0.0000 + 0.0302 -0.0023 -0.0243 -0.0011 0.0000 + -0.0155 -0.0028 0.0000 0.0000 0.0157 + 0.0023 + 41. (1.97402) BD ( 1) C 5- C 11 + ( 49.42%) 0.7030* C 5 s( 32.86%)p 2.04( 66.99%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5732 0.0068 -0.0002 0.0003 + 0.2877 -0.0020 -0.0005 0.7662 -0.0085 + 0.0001 0.0000 0.0000 0.0000 0.0132 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0178 0.0036 -0.0223 -0.0043 0.0000 + -0.0062 -0.0151 0.0000 0.0000 -0.0133 + -0.0033 + ( 50.58%) 0.7112* C 11 s( 33.50%)p 1.98( 66.33%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.5788 -0.0008 -0.0003 0.0002 + -0.3312 0.0012 -0.0022 -0.7440 0.0062 + -0.0017 0.0000 0.0000 0.0000 0.0184 + -0.0036 0.0000 0.0000 0.0000 0.0000 + -0.0171 0.0038 -0.0246 -0.0029 0.0000 + 0.0066 0.0162 0.0000 0.0000 0.0123 + 0.0064 + 42. (1.62760) BD ( 2) C 5- C 11 + ( 45.77%) 0.6766* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0059 0.0069 0.0000 + 0.0000 0.0041 0.0029 0.0206 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0208 + 0.0000 0.0000 0.0053 0.0020 0.0000 + 0.0000 + ( 54.23%) 0.7364* C 11 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0020 -0.0061 0.0000 + 0.0000 -0.0022 0.0050 -0.0175 -0.0013 + 0.0000 0.0000 0.0000 0.0000 -0.0245 + 0.0000 0.0000 -0.0007 -0.0055 0.0000 + 0.0000 + 43. (1.98262) BD ( 1) C 6- C 7 + ( 50.16%) 0.7082* C 6 s( 35.63%)p 1.80( 64.15%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5968 -0.0091 -0.0034 -0.0002 + -0.5046 0.0264 -0.0044 0.6213 0.0079 + -0.0019 0.0000 0.0000 0.0000 -0.0259 + 0.0048 0.0000 0.0000 0.0000 0.0000 + -0.0205 -0.0044 -0.0239 -0.0009 0.0000 + 0.0091 -0.0139 0.0000 0.0000 0.0148 + 0.0078 + ( 49.84%) 0.7060* C 7 s( 38.72%)p 1.58( 61.15%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6222 -0.0087 -0.0039 -0.0001 + 0.4217 0.0017 0.0018 -0.6581 0.0224 + -0.0036 0.0000 0.0000 0.0000 -0.0200 + 0.0102 0.0000 0.0000 0.0000 0.0000 + -0.0025 0.0052 -0.0178 -0.0029 0.0000 + -0.0089 0.0137 0.0000 0.0000 -0.0149 + -0.0028 + 44. (1.68768) BD ( 2) C 6- C 7 + ( 48.91%) 0.6994* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0017 0.0099 0.0000 + 0.0000 0.0033 0.0046 0.0192 -0.0044 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0019 -0.0011 0.0000 + 0.0000 + ( 51.09%) 0.7148* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0013 0.0150 0.0000 + 0.0000 0.0002 0.0122 -0.0081 -0.0040 + 0.0000 0.0000 0.0000 0.0000 -0.0241 + 0.0000 0.0000 0.0010 0.0007 0.0000 + 0.0000 + 45. (1.97902) BD ( 1) C 6- H 16 + ( 61.61%) 0.7849* C 6 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5326 0.0116 0.0051 0.0001 + -0.3294 -0.0080 0.0030 -0.7787 -0.0138 + 0.0086 0.0000 0.0000 0.0000 0.0121 + -0.0054 0.0000 0.0000 0.0000 0.0000 + -0.0137 0.0036 -0.0128 -0.0001 0.0000 + 0.0068 0.0158 0.0000 0.0000 0.0108 + 0.0038 + ( 38.39%) 0.6196* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0023 -0.0009 0.0117 0.0252 + 0.0000 + 46. (1.98345) BD ( 1) C 7-Br 8 + ( 48.81%) 0.6986* C 7 s( 22.63%)p 3.40( 76.93%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4751 0.0210 0.0121 0.0000 + -0.8697 -0.0214 0.0285 -0.1079 -0.0038 + 0.0030 0.0000 0.0000 0.0000 0.0108 + 0.0004 0.0000 0.0000 0.0000 0.0000 + 0.0432 0.0022 -0.0378 0.0093 0.0000 + 0.0224 0.0029 0.0000 0.0000 -0.0169 + -0.0062 + ( 51.19%) 0.7155*Br 8 s( 13.85%)p 6.20( 85.90%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3708 0.0317 + 0.0000 0.0000 0.0000 0.9186 0.0459 + 0.0035 0.0000 0.0000 0.1143 0.0057 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0103 -0.0009 0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0408 + 0.0037 0.0019 0.0000 -0.0229 0.0027 + -0.0010 0.0000 -0.0078 -0.0010 0.0000 + 0.0000 0.0094 0.0037 + 47. (1.98427) BD ( 1) C 7- C 9 + ( 50.28%) 0.7091* C 7 s( 38.44%)p 1.60( 61.42%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6199 -0.0092 -0.0053 -0.0001 + 0.2466 0.0078 0.0015 0.7436 -0.0198 + 0.0062 0.0000 0.0000 0.0000 0.0178 + -0.0060 0.0000 0.0000 0.0000 0.0000 + -0.0112 0.0091 -0.0174 -0.0028 0.0000 + -0.0052 -0.0159 0.0000 0.0000 -0.0126 + -0.0089 + ( 49.72%) 0.7051* C 9 s( 35.23%)p 1.83( 64.55%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5935 -0.0055 -0.0039 -0.0002 + -0.3285 0.0283 -0.0034 -0.7326 0.0029 + 0.0024 0.0000 0.0000 0.0000 0.0141 + -0.0055 0.0000 0.0000 0.0000 0.0000 + -0.0297 -0.0018 -0.0234 -0.0009 0.0000 + 0.0054 0.0156 0.0000 0.0000 0.0160 + 0.0049 + 48. (1.97620) BD ( 1) C 9- C 10 + ( 50.34%) 0.7095* C 9 s( 36.15%)p 1.76( 63.63%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6012 -0.0116 0.0008 0.0000 + 0.7857 -0.0147 -0.0038 0.1338 -0.0284 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0036 0.0000 0.0000 0.0000 0.0000 + 0.0323 -0.0010 -0.0239 -0.0019 0.0000 + -0.0158 -0.0015 0.0000 0.0000 0.0127 + 0.0089 + ( 49.66%) 0.7047* C 10 s( 36.01%)p 1.77( 63.82%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.6000 -0.0103 -0.0014 -0.0001 + -0.7946 0.0193 -0.0009 -0.0759 -0.0245 + 0.0044 0.0000 0.0000 0.0000 0.0155 + 0.0031 0.0000 0.0000 0.0000 0.0000 + 0.0226 -0.0046 -0.0219 -0.0024 0.0000 + 0.0147 0.0028 0.0000 0.0000 -0.0147 + -0.0022 + 49. (1.66781) BD ( 2) C 9- C 10 + ( 52.63%) 0.7255* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0153 -0.0106 0.0000 + 0.0000 0.0159 -0.0041 -0.0118 -0.0013 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0006 0.0030 0.0000 + 0.0000 + ( 47.37%) 0.6883* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0127 0.0096 0.0000 + 0.0000 -0.0140 0.0053 -0.0138 -0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0193 + 0.0000 0.0000 0.0009 -0.0020 0.0000 + 0.0000 + 50. (1.97931) BD ( 1) C 9- H 17 + ( 61.64%) 0.7851* C 9 s( 28.46%)p 2.51( 71.44%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5333 0.0129 0.0032 0.0001 + -0.5211 -0.0150 0.0050 0.6652 0.0097 + -0.0045 0.0000 0.0000 0.0000 -0.0192 + 0.0051 0.0000 0.0000 0.0000 0.0000 + -0.0048 0.0006 -0.0116 0.0003 0.0000 + 0.0108 -0.0133 0.0000 0.0000 0.0098 + 0.0052 + ( 38.36%) 0.6194* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 0.0180 -0.0218 + 0.0000 + 51. (1.97961) BD ( 1) C 10- C 11 + ( 48.60%) 0.6972* C 10 s( 35.04%)p 1.85( 64.79%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 0.5919 -0.0035 -0.0013 -0.0001 + 0.5059 -0.0263 0.0001 -0.6254 0.0014 + 0.0041 0.0000 0.0000 0.0000 -0.0256 + 0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0138 -0.0021 -0.0223 -0.0022 0.0000 + -0.0081 0.0121 0.0000 0.0000 -0.0118 + -0.0086 + ( 51.40%) 0.7169* C 11 s( 36.77%)p 1.72( 63.08%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 0.6061 -0.0173 -0.0015 -0.0001 + -0.4342 -0.0066 0.0044 0.6648 -0.0179 + 0.0014 0.0000 0.0000 0.0000 -0.0232 + 0.0040 0.0000 0.0000 0.0000 0.0000 + -0.0016 0.0046 -0.0161 0.0005 0.0000 + 0.0112 -0.0136 0.0000 0.0000 0.0178 + 0.0040 + 52. (1.97870) BD ( 1) C 10- H 18 + ( 61.83%) 0.7863* C 10 s( 28.81%)p 2.47( 71.10%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.5367 0.0104 0.0025 0.0001 + 0.3309 0.0065 -0.0047 0.7754 0.0163 + -0.0039 0.0000 0.0000 0.0000 0.0128 + -0.0046 0.0000 0.0000 0.0000 0.0000 + -0.0117 0.0040 -0.0106 0.0005 0.0000 + -0.0063 -0.0151 0.0000 0.0000 -0.0103 + -0.0037 + ( 38.17%) 0.6178* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0019 -0.0007 -0.0130 -0.0257 + 0.0000 + ---------------- non-Lewis ---------------------------------------------------- + 53. (0.00927) BD*( 1) O 1- C 2 + ( 35.54%) 0.5962* O 1 s( 41.88%)p 1.37( 57.53%)d 0.01( 0.58%) + f 0.00( 0.01%) + 0.0000 -0.6472 0.0029 0.0000 -0.0003 + 0.4741 -0.0119 0.0059 0.5916 -0.0168 + 0.0068 0.0001 0.0000 0.0000 -0.0657 + 0.0004 0.0000 0.0000 0.0000 0.0000 + 0.0142 0.0000 0.0360 -0.0005 0.0000 + -0.0029 -0.0036 0.0000 0.0000 -0.0072 + 0.0036 + ( 64.46%) -0.8028* C 2 s( 34.36%)p 1.91( 65.50%)d 0.00( 0.11%) + f 0.00( 0.03%) + 0.0000 -0.5831 0.0598 0.0045 0.0004 + -0.5082 0.0373 -0.0030 -0.6275 0.0393 + -0.0040 0.0000 0.0000 0.0000 -0.0217 + 0.0190 0.0000 0.0000 0.0000 0.0000 + 0.0052 -0.0035 0.0107 -0.0103 0.0000 + 0.0052 0.0062 0.0000 0.0000 0.0123 + -0.0066 + 54. (0.13336) BD*( 2) O 1- C 2 + ( 32.29%) 0.5682* O 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.36%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9980 -0.0123 -0.0005 0.0000 + 0.0000 -0.0383 -0.0008 -0.0467 -0.0011 + 0.0000 0.0000 0.0000 0.0000 -0.0056 + 0.0000 0.0000 -0.0021 0.0098 0.0000 + 0.0000 + ( 67.71%) -0.8229* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.15%) + f 0.00( 0.03%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9988 0.0225 0.0105 0.0000 + 0.0000 0.0219 0.0036 0.0305 0.0089 + 0.0000 0.0000 0.0000 0.0000 -0.0155 + 0.0000 0.0000 0.0003 0.0042 0.0000 + 0.0000 + 55. (0.07440) BD*( 1) C 2- C 3 + ( 52.40%) 0.7239* C 2 s( 32.45%)p 2.08( 67.45%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5692 0.0230 0.0009 -0.0009 + 0.2945 -0.0087 0.0082 -0.7664 -0.0113 + 0.0077 0.0000 0.0000 0.0000 -0.0105 + 0.0015 0.0000 0.0000 0.0000 0.0000 + -0.0196 -0.0113 -0.0086 -0.0049 0.0000 + -0.0014 0.0114 0.0000 0.0000 -0.0062 + 0.0089 + ( 47.60%) -0.6899* C 3 s( 25.12%)p 2.97( 74.71%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 0.5011 0.0058 0.0036 -0.0002 + -0.2125 -0.0175 0.0040 0.8376 -0.0029 + -0.0044 -0.0001 0.0000 0.0000 -0.0187 + -0.0028 0.0000 0.0000 0.0000 0.0000 + -0.0248 0.0024 -0.0223 -0.0023 0.0000 + 0.0094 -0.0049 0.0000 0.0000 0.0047 + -0.0079 + 56. (0.07864) BD*( 1) C 2- C 11 + ( 52.93%) 0.7275* C 2 s( 33.35%)p 2.00( 66.56%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5771 0.0220 0.0015 0.0010 + -0.8070 -0.0009 0.0069 0.1190 -0.0072 + 0.0056 0.0000 0.0000 0.0000 -0.0037 + 0.0039 0.0000 0.0000 0.0000 0.0000 + 0.0219 0.0080 -0.0087 -0.0032 0.0000 + 0.0096 0.0006 0.0000 0.0000 -0.0114 + -0.0003 + ( 47.07%) -0.6861* C 11 s( 29.56%)p 2.38( 70.29%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5436 0.0121 0.0027 -0.0001 + 0.8364 0.0200 -0.0076 0.0503 -0.0156 + 0.0066 0.0000 0.0000 0.0000 -0.0036 + -0.0026 0.0000 0.0000 0.0000 0.0000 + 0.0275 -0.0021 -0.0162 -0.0006 0.0000 + -0.0174 0.0017 0.0000 0.0000 0.0140 + -0.0007 + 57. (0.00572) BD*( 1) C 3- C 4 + ( 50.30%) 0.7093* C 3 s( 27.66%)p 2.61( 72.21%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5255 -0.0195 -0.0001 0.0001 + -0.6940 0.0032 0.0057 -0.4901 0.0150 + -0.0050 0.0000 0.0000 0.0000 0.0177 + -0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0180 0.0022 -0.0215 -0.0023 0.0000 + 0.0117 -0.0012 0.0000 0.0000 0.0023 + -0.0079 + ( 49.70%) -0.7049* C 4 s( 26.76%)p 2.73( 73.11%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5171 0.0134 -0.0019 0.0001 + 0.7573 -0.0109 0.0022 0.3966 0.0101 + 0.0071 0.0000 0.0000 0.0000 -0.0237 + 0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0023 0.0060 -0.0224 0.0035 0.0000 + -0.0043 -0.0114 0.0000 0.0000 0.0010 + 0.0080 + 58. (0.00817) BD*( 1) C 3- H 12 + ( 38.29%) 0.6188* C 3 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4856 -0.0049 0.0017 0.0000 + -0.4855 0.0026 -0.0033 0.1673 -0.0008 + 0.0043 0.7068 0.0074 0.0008 0.0043 + -0.0014 0.0181 -0.0042 -0.0015 -0.0024 + -0.0040 0.0027 -0.0174 -0.0005 -0.0015 + -0.0093 0.0029 0.0018 -0.0017 -0.0034 + 0.0058 + ( 61.71%) -0.7855* H 12 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0011 0.0001 0.0188 -0.0049 + -0.0240 + 59. (0.00817) BD*( 1) C 3- H 13 + ( 38.29%) 0.6188* C 3 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4856 -0.0049 0.0017 0.0000 + -0.4854 0.0026 -0.0033 0.1672 -0.0008 + 0.0043 -0.7069 -0.0074 -0.0008 0.0043 + -0.0014 -0.0181 0.0042 0.0015 0.0024 + -0.0040 0.0027 -0.0174 -0.0005 0.0015 + -0.0093 0.0029 -0.0018 0.0017 -0.0034 + 0.0058 + ( 61.71%) -0.7855* H 13 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0011 0.0001 0.0188 -0.0049 + 0.0241 + 60. (0.02070) BD*( 1) C 4- C 5 + ( 50.18%) 0.7084* C 4 s( 27.33%)p 2.65( 72.55%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5227 -0.0057 -0.0019 0.0001 + 0.6471 -0.0141 -0.0028 -0.5537 -0.0054 + -0.0038 0.0000 0.0000 0.0000 -0.0241 + 0.0027 0.0000 0.0000 0.0000 0.0000 + 0.0005 -0.0029 0.0213 -0.0034 0.0000 + -0.0004 0.0107 0.0000 0.0000 -0.0032 + -0.0078 + ( 49.82%) -0.7058* C 5 s( 30.73%)p 2.25( 69.15%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 -0.5544 -0.0003 -0.0028 0.0002 + -0.5517 -0.0178 0.0097 0.6219 -0.0027 + -0.0009 0.0000 0.0000 0.0000 0.0181 + 0.0057 0.0000 0.0000 0.0000 0.0000 + -0.0037 -0.0034 0.0151 0.0019 0.0000 + 0.0135 -0.0117 0.0000 0.0000 0.0091 + 0.0099 + 61. (0.01336) BD*( 1) C 4- H 14 + ( 38.84%) 0.6232* C 4 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4788 0.0085 0.0000 0.0000 + 0.0559 0.0030 -0.0021 0.5168 0.0001 + -0.0044 -0.7068 -0.0078 -0.0006 0.0016 + -0.0006 0.0056 0.0005 0.0188 -0.0035 + 0.0052 0.0031 -0.0175 0.0015 0.0019 + 0.0011 0.0092 0.0022 -0.0003 -0.0021 + -0.0064 + ( 61.16%) -0.7821* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0020 0.0001 -0.0026 -0.0191 + 0.0247 + 62. (0.01336) BD*( 1) C 4- H 15 + ( 38.84%) 0.6232* C 4 s( 22.93%)p 3.36( 76.98%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4788 0.0085 0.0000 0.0000 + 0.0559 0.0030 -0.0021 0.5168 0.0001 + -0.0044 0.7068 0.0078 0.0006 0.0016 + -0.0006 -0.0055 -0.0005 -0.0188 0.0035 + 0.0052 0.0031 -0.0175 0.0015 -0.0019 + 0.0011 0.0092 -0.0022 0.0003 -0.0021 + -0.0064 + ( 61.16%) -0.7821* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0020 0.0001 -0.0026 -0.0191 + -0.0247 + 63. (0.02158) BD*( 1) C 5- C 6 + ( 49.72%) 0.7052* C 5 s( 36.25%)p 1.76( 63.63%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6020 -0.0082 -0.0022 -0.0001 + -0.7819 -0.0001 0.0009 -0.1566 0.0201 + -0.0036 0.0000 0.0000 0.0000 0.0008 + 0.0053 0.0000 0.0000 0.0000 0.0000 + 0.0211 -0.0041 -0.0131 0.0006 0.0000 + 0.0166 0.0015 0.0000 0.0000 -0.0140 + -0.0094 + ( 50.28%) -0.7091* C 6 s( 35.82%)p 1.79( 63.96%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5984 -0.0064 -0.0017 -0.0001 + 0.7961 -0.0143 -0.0018 0.0724 0.0193 + -0.0038 0.0000 0.0000 0.0000 0.0156 + 0.0018 0.0000 0.0000 0.0000 0.0000 + 0.0302 -0.0023 -0.0243 -0.0011 0.0000 + -0.0155 -0.0028 0.0000 0.0000 0.0157 + 0.0023 + 64. (0.02437) BD*( 1) C 5- C 11 + ( 50.58%) 0.7112* C 5 s( 32.86%)p 2.04( 66.99%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5732 0.0068 -0.0002 0.0003 + 0.2877 -0.0020 -0.0005 0.7662 -0.0085 + 0.0001 0.0000 0.0000 0.0000 0.0132 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0178 0.0036 -0.0223 -0.0043 0.0000 + -0.0062 -0.0151 0.0000 0.0000 -0.0133 + -0.0033 + ( 49.42%) -0.7030* C 11 s( 33.50%)p 1.98( 66.33%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.5788 -0.0008 -0.0003 0.0002 + -0.3312 0.0012 -0.0022 -0.7440 0.0062 + -0.0017 0.0000 0.0000 0.0000 0.0184 + -0.0036 0.0000 0.0000 0.0000 0.0000 + -0.0171 0.0038 -0.0246 -0.0029 0.0000 + 0.0066 0.0162 0.0000 0.0000 0.0123 + 0.0064 + 65. (0.36004) BD*( 2) C 5- C 11 + ( 54.23%) 0.7364* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0059 0.0069 0.0000 + 0.0000 0.0041 0.0029 0.0206 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0208 + 0.0000 0.0000 0.0053 0.0020 0.0000 + 0.0000 + ( 45.77%) -0.6766* C 11 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0020 -0.0061 0.0000 + 0.0000 -0.0022 0.0050 -0.0175 -0.0013 + 0.0000 0.0000 0.0000 0.0000 -0.0245 + 0.0000 0.0000 -0.0007 -0.0055 0.0000 + 0.0000 + 66. (0.02588) BD*( 1) C 6- C 7 + ( 49.84%) 0.7060* C 6 s( 35.63%)p 1.80( 64.15%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 -0.5968 0.0091 0.0034 0.0002 + 0.5046 -0.0264 0.0044 -0.6213 -0.0079 + 0.0019 0.0000 0.0000 0.0000 0.0259 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0205 0.0044 0.0239 0.0009 0.0000 + -0.0091 0.0139 0.0000 0.0000 -0.0148 + -0.0078 + ( 50.16%) -0.7082* C 7 s( 38.72%)p 1.58( 61.15%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6222 0.0087 0.0039 0.0001 + -0.4217 -0.0017 -0.0018 0.6581 -0.0224 + 0.0036 0.0000 0.0000 0.0000 0.0200 + -0.0102 0.0000 0.0000 0.0000 0.0000 + 0.0025 -0.0052 0.0178 0.0029 0.0000 + 0.0089 -0.0137 0.0000 0.0000 0.0149 + 0.0028 + 67. (0.36291) BD*( 2) C 6- C 7 + ( 51.09%) 0.7148* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0017 0.0099 0.0000 + 0.0000 0.0033 0.0046 0.0192 -0.0044 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0019 -0.0011 0.0000 + 0.0000 + ( 48.91%) -0.6994* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0013 0.0150 0.0000 + 0.0000 0.0002 0.0122 -0.0081 -0.0040 + 0.0000 0.0000 0.0000 0.0000 -0.0241 + 0.0000 0.0000 0.0010 0.0007 0.0000 + 0.0000 + 68. (0.01544) BD*( 1) C 6- H 16 + ( 38.39%) 0.6196* C 6 s( 28.38%)p 2.52( 71.52%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5326 -0.0116 -0.0051 -0.0001 + 0.3294 0.0080 -0.0030 0.7787 0.0138 + -0.0086 0.0000 0.0000 0.0000 -0.0121 + 0.0054 0.0000 0.0000 0.0000 0.0000 + 0.0137 -0.0036 0.0128 0.0001 0.0000 + -0.0068 -0.0158 0.0000 0.0000 -0.0108 + -0.0038 + ( 61.61%) -0.7849* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0023 0.0009 -0.0117 -0.0252 + 0.0000 + 69. (0.02904) BD*( 1) C 7-Br 8 + ( 51.19%) 0.7155* C 7 s( 22.63%)p 3.40( 76.93%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4751 0.0210 0.0121 0.0000 + -0.8697 -0.0214 0.0285 -0.1079 -0.0038 + 0.0030 0.0000 0.0000 0.0000 0.0108 + 0.0004 0.0000 0.0000 0.0000 0.0000 + 0.0432 0.0022 -0.0378 0.0093 0.0000 + 0.0224 0.0029 0.0000 0.0000 -0.0169 + -0.0062 + ( 48.81%) -0.6986*Br 8 s( 13.85%)p 6.20( 85.90%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3708 0.0317 + 0.0000 0.0000 0.0000 0.9186 0.0459 + 0.0035 0.0000 0.0000 0.1143 0.0057 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0103 -0.0009 0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0408 + 0.0037 0.0019 0.0000 -0.0229 0.0027 + -0.0010 0.0000 -0.0078 -0.0010 0.0000 + 0.0000 0.0094 0.0037 + 70. (0.02773) BD*( 1) C 7- C 9 + ( 49.72%) 0.7051* C 7 s( 38.44%)p 1.60( 61.42%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6199 -0.0092 -0.0053 -0.0001 + 0.2466 0.0078 0.0015 0.7436 -0.0198 + 0.0062 0.0000 0.0000 0.0000 0.0178 + -0.0060 0.0000 0.0000 0.0000 0.0000 + -0.0112 0.0091 -0.0174 -0.0028 0.0000 + -0.0052 -0.0159 0.0000 0.0000 -0.0126 + -0.0089 + ( 50.28%) -0.7091* C 9 s( 35.23%)p 1.83( 64.55%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5935 -0.0055 -0.0039 -0.0002 + -0.3285 0.0283 -0.0034 -0.7326 0.0029 + 0.0024 0.0000 0.0000 0.0000 0.0141 + -0.0055 0.0000 0.0000 0.0000 0.0000 + -0.0297 -0.0018 -0.0234 -0.0009 0.0000 + 0.0054 0.0156 0.0000 0.0000 0.0160 + 0.0049 + 71. (0.01295) BD*( 1) C 9- C 10 + ( 49.66%) 0.7047* C 9 s( 36.15%)p 1.76( 63.63%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6012 0.0116 -0.0008 0.0000 + -0.7857 0.0147 0.0038 -0.1338 0.0284 + -0.0045 0.0000 0.0000 0.0000 0.0000 + 0.0036 0.0000 0.0000 0.0000 0.0000 + -0.0323 0.0010 0.0239 0.0019 0.0000 + 0.0158 0.0015 0.0000 0.0000 -0.0127 + -0.0089 + ( 50.34%) -0.7095* C 10 s( 36.01%)p 1.77( 63.82%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 -0.6000 0.0103 0.0014 0.0001 + 0.7946 -0.0193 0.0009 0.0759 0.0245 + -0.0044 0.0000 0.0000 0.0000 -0.0155 + -0.0031 0.0000 0.0000 0.0000 0.0000 + -0.0226 0.0046 0.0219 0.0024 0.0000 + -0.0147 -0.0028 0.0000 0.0000 0.0147 + 0.0022 + 72. (0.27769) BD*( 2) C 9- C 10 + ( 47.37%) 0.6883* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9994 -0.0153 0.0106 0.0000 + 0.0000 -0.0159 0.0041 0.0118 0.0013 + 0.0000 0.0000 0.0000 0.0000 0.0218 + 0.0000 0.0000 -0.0006 -0.0030 0.0000 + 0.0000 + ( 52.63%) -0.7255* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0127 -0.0096 0.0000 + 0.0000 0.0140 -0.0053 0.0138 0.0004 + 0.0000 0.0000 0.0000 0.0000 0.0193 + 0.0000 0.0000 -0.0009 0.0020 0.0000 + 0.0000 + 73. (0.01347) BD*( 1) C 9- H 17 + ( 38.36%) 0.6194* C 9 s( 28.46%)p 2.51( 71.44%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5333 -0.0129 -0.0032 -0.0001 + 0.5211 0.0150 -0.0050 -0.6652 -0.0097 + 0.0045 0.0000 0.0000 0.0000 0.0192 + -0.0051 0.0000 0.0000 0.0000 0.0000 + 0.0048 -0.0006 0.0116 -0.0003 0.0000 + -0.0108 0.0133 0.0000 0.0000 -0.0098 + -0.0052 + ( 61.64%) -0.7851* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 -0.0180 0.0218 + 0.0000 + 74. (0.02014) BD*( 1) C 10- C 11 + ( 51.40%) 0.7169* C 10 s( 35.04%)p 1.85( 64.79%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 0.5919 -0.0035 -0.0013 -0.0001 + 0.5059 -0.0263 0.0001 -0.6254 0.0014 + 0.0041 0.0000 0.0000 0.0000 -0.0256 + 0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0138 -0.0021 -0.0223 -0.0022 0.0000 + -0.0081 0.0121 0.0000 0.0000 -0.0118 + -0.0086 + ( 48.60%) -0.6972* C 11 s( 36.77%)p 1.72( 63.08%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 0.6061 -0.0173 -0.0015 -0.0001 + -0.4342 -0.0066 0.0044 0.6648 -0.0179 + 0.0014 0.0000 0.0000 0.0000 -0.0232 + 0.0040 0.0000 0.0000 0.0000 0.0000 + -0.0016 0.0046 -0.0161 0.0005 0.0000 + 0.0112 -0.0136 0.0000 0.0000 0.0178 + 0.0040 + 75. (0.01344) BD*( 1) C 10- H 18 + ( 38.17%) 0.6178* C 10 s( 28.81%)p 2.47( 71.10%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 -0.5367 -0.0104 -0.0025 -0.0001 + -0.3309 -0.0065 0.0047 -0.7754 -0.0163 + 0.0039 0.0000 0.0000 0.0000 -0.0128 + 0.0046 0.0000 0.0000 0.0000 0.0000 + 0.0117 -0.0040 0.0106 -0.0005 0.0000 + 0.0063 0.0151 0.0000 0.0000 0.0103 + 0.0037 + ( 61.83%) -0.7863* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0019 0.0007 0.0130 0.0257 + 0.0000 + 76. (0.00296) RY ( 1) O 1 s( 0.01%)p99.99( 98.08%)d99.99( 1.91%) + f 0.15( 0.00%) + 0.0000 -0.0014 -0.0051 0.0098 -0.0002 + 0.0119 -0.7432 -0.0775 -0.0066 0.6483 + 0.0446 0.0000 0.0000 0.0000 -0.0082 + -0.0264 0.0000 0.0000 0.0000 0.0000 + -0.0644 -0.1191 0.0003 -0.0012 0.0000 + 0.0024 -0.0028 0.0000 0.0000 0.0015 + 0.0018 + 77. (0.00064) RY ( 2) O 1 s( 0.00%)p 1.00( 96.99%)d 0.03( 2.94%) + f 0.00( 0.07%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0001 + 0.0000 0.0121 0.9834 0.0518 0.0000 + 0.0000 0.1002 0.0570 -0.0825 0.0965 + -0.0001 0.0000 0.0000 0.0000 -0.0038 + 0.0000 0.0000 -0.0225 0.0120 0.0000 + 0.0000 + 78. (0.00029) RY ( 3) O 1 s( 76.72%)p 0.19( 14.92%)d 0.10( 7.60%) + f 0.01( 0.76%) + 0.0000 0.0008 0.8759 -0.0031 0.0046 + -0.0092 0.2205 -0.1275 -0.0152 0.2581 + -0.1319 0.0000 0.0000 -0.0001 -0.1710 + -0.0191 0.0000 0.0000 0.0000 0.0000 + 0.0629 0.0063 0.2044 -0.0243 0.0000 + 0.0216 0.0240 0.0000 0.0000 -0.0761 + 0.0282 + 79. (0.00007) RY ( 4) O 1 s( 0.48%)p30.61( 14.68%)d99.99( 83.94%) + f 1.87( 0.90%) + 80. (0.00005) RY ( 5) O 1 s( 0.00%)p 1.00( 1.63%)d59.41( 97.10%) + f 0.77( 1.27%) + 81. (0.00004) RY ( 6) O 1 s( 24.81%)p 1.76( 43.55%)d 1.18( 29.25%) + f 0.10( 2.39%) + 82. (0.00002) RY ( 7) O 1 s( 1.00%)p31.54( 31.52%)d66.98( 66.93%) + f 0.55( 0.55%) + 83. (0.00001) RY ( 8) O 1 s( 14.63%)p 3.86( 56.47%)d 1.67( 24.49%) + f 0.30( 4.41%) + 84. (0.00000) RY ( 9) O 1 s( 18.80%)p 1.50( 28.14%)d 2.51( 47.11%) + f 0.32( 5.95%) + 85. (0.00000) RY (10) O 1 s( 0.00%)p 1.00( 3.06%)d30.94( 94.55%) + f 0.78( 2.39%) + 86. (0.00000) RY (11) O 1 s( 7.51%)p 7.42( 55.73%)d 2.39( 17.94%) + f 2.50( 18.81%) + 87. (0.00000) RY (12) O 1 s( 0.00%)p 1.00( 19.75%)d 1.51( 29.82%) + f 2.55( 50.43%) + 88. (0.00000) RY (13) O 1 s( 35.40%)p 0.73( 25.80%)d 0.62( 21.90%) + f 0.48( 16.90%) + 89. (0.00000) RY (14) O 1 s( 21.70%)p 0.20( 4.37%)d 2.45( 53.16%) + f 0.96( 20.77%) + 90. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 36.32%)d 1.56( 56.52%) + f 0.20( 7.16%) + 91. (0.00000) RY (16) O 1 s( 13.64%)p 0.50( 6.81%)d 0.77( 10.45%) + f 5.07( 69.10%) + 92. (0.00000) RY (17) O 1 s( 0.00%)p 1.00( 0.52%)d99.99( 77.62%) + f42.01( 21.86%) + 93. (0.00000) RY (18) O 1 s( 16.33%)p 0.33( 5.46%)d 2.92( 47.74%) + f 1.87( 30.47%) + 94. (0.00000) RY (19) O 1 s( 0.13%)p 2.75( 0.35%)d99.99( 95.70%) + f30.06( 3.83%) + 95. (0.00000) RY (20) O 1 s( 0.00%)p 1.00( 0.15%)d99.99( 21.86%) + f99.99( 78.00%) + 96. (0.00000) RY (21) O 1 s( 2.12%)p 1.13( 2.40%)d 2.63( 5.57%) + f42.48( 89.91%) + 97. (0.00000) RY (22) O 1 s( 46.18%)p 0.04( 1.79%)d 0.94( 43.61%) + f 0.18( 8.42%) + 98. (0.00000) RY (23) O 1 s( 0.00%)p 1.00( 19.91%)d 0.88( 17.58%) + f 3.14( 62.51%) + 99. (0.00000) RY (24) O 1 s( 0.00%)p 1.00( 22.05%)d 0.07( 1.65%) + f 3.46( 76.31%) + 100. (0.00000) RY (25) O 1 s( 17.34%)p 0.18( 3.20%)d 1.29( 22.42%) + f 3.29( 57.04%) + 101. (0.00000) RY (26) O 1 s( 3.30%)p 2.28( 7.52%)d 5.88( 19.41%) + f21.13( 69.77%) + 102. (0.01420) RY ( 1) C 2 s( 20.52%)p 3.84( 78.82%)d 0.02( 0.47%) + f 0.01( 0.19%) + 0.0000 0.0430 0.4485 -0.0463 -0.0028 + 0.0429 0.5362 0.0252 0.0464 0.7041 + 0.0162 0.0000 0.0001 0.0000 0.0091 + 0.0547 0.0000 0.0000 0.0000 0.0000 + -0.0075 -0.0216 -0.0059 -0.0329 0.0000 + 0.0154 0.0230 0.0000 0.0000 0.0331 + -0.0090 + 103. (0.00352) RY ( 2) C 2 s( 0.46%)p99.99( 63.02%)d78.00( 36.18%) + f 0.72( 0.33%) + 0.0000 0.0015 0.0538 -0.0338 0.0245 + 0.0195 0.6087 -0.0424 -0.0029 -0.5042 + 0.0573 0.0000 0.0000 0.0000 0.0746 + 0.0562 0.0000 0.0000 0.0000 0.0000 + 0.5810 -0.1232 0.0169 0.0116 0.0000 + -0.0235 0.0183 0.0000 0.0000 0.0317 + 0.0381 + 104. (0.00139) RY ( 3) C 2 s( 47.62%)p 0.35( 16.67%)d 0.73( 34.91%) + f 0.02( 0.80%) + 0.0000 -0.0060 0.6879 0.0515 -0.0144 + 0.0248 -0.1127 0.1066 0.0437 -0.3724 + -0.0377 0.0000 0.0001 0.0001 -0.4488 + 0.3171 0.0004 0.0002 0.0004 0.0002 + -0.2045 0.0702 0.0118 0.0130 0.0000 + 0.0268 -0.0097 0.0000 0.0000 -0.0601 + -0.0600 + 105. (0.00125) RY ( 4) C 2 s( 0.00%)p 1.00( 11.47%)d 7.64( 87.66%) + f 0.08( 0.87%) + 0.0000 0.0000 0.0004 0.0000 0.0000 + 0.0000 0.0001 0.0001 0.0000 -0.0003 + 0.0000 0.0427 -0.3190 -0.1056 -0.0003 + 0.0002 -0.6437 -0.3101 -0.5405 -0.2721 + -0.0002 0.0001 0.0000 0.0000 0.0367 + 0.0000 0.0000 -0.0177 0.0839 -0.0001 + 0.0000 + 106. (0.00085) RY ( 5) C 2 s( 13.06%)p 2.74( 35.80%)d 3.81( 49.75%) + f 0.11( 1.39%) + 0.0000 0.0004 0.3165 0.1742 0.0092 + 0.0186 -0.4977 -0.2319 0.0023 0.2192 + -0.0899 0.0000 -0.0002 0.0000 -0.0245 + -0.1285 0.0000 0.0000 -0.0002 0.0000 + 0.6421 -0.2070 0.0674 0.1436 0.0000 + -0.0476 -0.0204 0.0000 0.0000 -0.0021 + 0.1059 + 107. (0.00047) RY ( 6) C 2 s( 0.00%)p 1.00( 32.82%)d 1.98( 65.01%) + f 0.07( 2.16%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + -0.0001 -0.0168 0.5725 0.0158 -0.0001 + 0.0000 -0.4835 -0.3658 0.5138 -0.1362 + 0.0002 0.0000 0.0000 0.0001 -0.0729 + 0.0000 0.0000 -0.1266 0.0167 0.0001 + 0.0000 + 108. (0.00016) RY ( 7) C 2 s( 37.50%)p 0.18( 6.57%)d 1.41( 52.70%) + f 0.09( 3.23%) + 0.0000 0.0133 -0.3420 0.5045 -0.0570 + -0.0043 0.1686 -0.0893 -0.0019 0.1191 + -0.1227 0.0000 -0.0003 -0.0002 -0.3396 + 0.3739 0.0000 -0.0001 0.0003 0.0002 + -0.0583 -0.2984 0.0950 0.4129 0.0000 + 0.0802 -0.1478 -0.0001 0.0000 -0.0589 + -0.0238 + 109. (0.00013) RY ( 8) C 2 s( 0.00%)p 1.00( 60.74%)d 0.59( 35.84%) + f 0.06( 3.42%) + 0.0000 0.0000 0.0004 0.0004 0.0001 + 0.0000 0.0005 -0.0003 0.0000 -0.0003 + 0.0000 0.0026 -0.6182 -0.4746 -0.0001 + -0.0019 -0.0684 -0.1607 0.5325 0.2104 + -0.0006 0.0001 0.0002 0.0000 -0.0160 + -0.0003 -0.0001 -0.1837 0.0139 -0.0008 + 0.0006 + 110. (0.00012) RY ( 9) C 2 s( 8.38%)p 1.07( 8.98%)d 7.69( 64.40%) + f 2.18( 18.24%) + 0.0000 -0.0066 0.1368 0.2514 0.0431 + -0.0093 0.1994 -0.1826 0.0027 -0.1287 + 0.0031 0.0000 0.0015 0.0012 -0.1322 + -0.7239 0.0001 0.0004 -0.0012 -0.0005 + -0.2558 -0.0183 0.1190 0.1501 0.0000 + -0.0947 -0.0984 0.0004 -0.0001 -0.3254 + 0.2406 + 111. (0.00005) RY (10) C 2 s( 0.00%)p 1.00( 5.73%)d13.42( 76.88%) + f 3.03( 17.39%) + 112. (0.00005) RY (11) C 2 s( 6.23%)p 2.82( 17.59%)d 5.35( 33.30%) + f 6.89( 42.88%) + 113. (0.00003) RY (12) C 2 s( 8.99%)p 0.71( 6.34%)d 6.01( 53.99%) + f 3.41( 30.67%) + 114. (0.00002) RY (13) C 2 s( 0.00%)p 1.00( 8.47%)d10.53( 89.26%) + f 0.27( 2.27%) + 115. (0.00001) RY (14) C 2 s( 38.29%)p 0.45( 17.05%)d 0.72( 27.55%) + f 0.45( 17.11%) + 116. (0.00001) RY (15) C 2 s( 4.74%)p11.58( 54.92%)d 2.62( 12.44%) + f 5.88( 27.90%) + 117. (0.00001) RY (16) C 2 s( 10.78%)p 3.19( 34.41%)d 2.86( 30.79%) + f 2.23( 24.02%) + 118. (0.00000) RY (17) C 2 s( 2.26%)p11.07( 25.03%)d22.91( 51.81%) + f 9.24( 20.90%) + 119. (0.00000) RY (18) C 2 s( 2.13%)p 7.42( 15.77%)d25.94( 55.15%) + f12.68( 26.96%) + 120. (0.00000) RY (19) C 2 s( 56.35%)p 0.06( 3.53%)d 0.17( 9.37%) + f 0.55( 30.75%) + 121. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 73.15%)d 0.16( 11.89%) + f 0.20( 14.96%) + 122. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 2.39%)d 2.46( 5.87%) + f38.40( 91.74%) + 123. (0.00000) RY (22) C 2 s( 2.04%)p 3.90( 7.97%)d 9.57( 19.55%) + f34.48( 70.45%) + 124. (0.00000) RY (23) C 2 s( 24.41%)p 0.00( 0.11%)d 1.07( 26.02%) + f 2.03( 49.46%) + 125. (0.00000) RY (24) C 2 s( 0.00%)p 1.00( 2.66%)d 2.97( 7.90%) + f33.61( 89.43%) + 126. (0.00000) RY (25) C 2 s( 0.00%)p 1.00( 2.73%)d 7.14( 19.53%) + f28.43( 77.74%) + 127. (0.00000) RY (26) C 2 s( 16.06%)p 0.49( 7.94%)d 2.58( 41.37%) + f 2.16( 34.63%) + 128. (0.00172) RY ( 1) C 3 s( 0.08%)p99.99( 91.26%)d99.99( 8.18%) + f 6.08( 0.48%) + 0.0000 -0.0090 -0.0125 0.0223 0.0075 + -0.0021 -0.9434 -0.0379 -0.0208 -0.1290 + 0.0634 0.0000 -0.0001 0.0000 -0.0203 + -0.1944 0.0000 0.0000 -0.0001 0.0000 + -0.1467 0.1437 0.0282 0.0250 0.0000 + 0.0202 -0.0396 0.0000 0.0000 0.0318 + -0.0428 + 129. (0.00120) RY ( 2) C 3 s( 0.00%)p 1.00( 81.63%)d 0.22( 17.72%) + f 0.01( 0.65%) + 0.0000 0.0000 0.0008 0.0000 0.0000 + 0.0000 -0.0002 0.0000 0.0000 0.0009 + 0.0000 -0.0099 0.8964 0.1126 -0.0002 + 0.0000 -0.0794 -0.4042 0.0870 -0.0015 + -0.0001 0.0002 0.0000 -0.0001 -0.0755 + 0.0001 0.0000 0.0280 0.0040 0.0001 + 0.0000 + 130. (0.00112) RY ( 3) C 3 s( 43.26%)p 1.16( 50.19%)d 0.12( 5.36%) + f 0.03( 1.19%) + 0.0000 -0.0065 0.6577 0.0068 0.0035 + -0.0079 -0.0747 -0.0078 -0.0087 0.7038 + -0.0291 0.0000 -0.0011 -0.0001 -0.1863 + 0.0286 0.0001 0.0005 -0.0002 0.0000 + -0.0577 0.1194 0.0211 0.0063 0.0001 + 0.0297 0.0048 0.0000 0.0000 0.0982 + -0.0367 + 131. (0.00034) RY ( 4) C 3 s( 0.00%)p 1.00( 16.80%)d 4.68( 78.70%) + f 0.27( 4.50%) + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0002 + 0.0000 0.0155 -0.1498 -0.3812 0.0002 + 0.0000 -0.5485 -0.1674 0.6749 -0.0517 + 0.0001 0.0003 -0.0001 0.0001 -0.0419 + 0.0000 0.0000 0.1685 -0.1219 -0.0001 + 0.0000 + 132. (0.00031) RY ( 5) C 3 s( 10.86%)p 1.98( 21.53%)d 5.56( 60.32%) + f 0.67( 7.29%) + 0.0000 -0.0027 0.3107 -0.1083 0.0181 + -0.0195 0.0338 0.1787 -0.0232 -0.4251 + 0.0240 0.0000 -0.0001 -0.0001 -0.6528 + -0.0912 -0.0004 -0.0001 0.0001 -0.0001 + -0.0453 -0.4024 0.0173 -0.0671 0.0000 + 0.0468 -0.0263 0.0001 -0.0001 0.2634 + 0.0250 + 133. (0.00018) RY ( 6) C 3 s( 4.76%)p 0.28( 1.34%)d18.75( 89.18%) + f 0.99( 4.72%) + 0.0000 0.0098 0.1783 -0.1234 -0.0211 + -0.0213 -0.0136 0.0401 -0.0080 -0.0891 + -0.0559 0.0000 0.0000 -0.0001 0.3157 + 0.3123 0.0004 -0.0001 0.0006 0.0005 + -0.6165 -0.3263 0.4202 0.1774 0.0000 + -0.1970 0.0354 0.0001 0.0003 -0.0816 + -0.0226 + 134. (0.00014) RY ( 7) C 3 s( 0.00%)p 1.00( 1.45%)d56.82( 82.65%) + f10.93( 15.89%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0001 + 0.0003 -0.0108 0.0186 -0.1187 -0.0005 + -0.0002 0.5598 0.0043 0.4846 0.5274 + 0.0006 0.0004 -0.0002 -0.0001 0.0336 + 0.0002 0.0000 0.0854 0.3880 0.0001 + 0.0000 + 135. (0.00011) RY ( 8) C 3 s( 23.14%)p 0.95( 21.94%)d 1.54( 35.62%) + f 0.83( 19.30%) + 0.0000 -0.0145 -0.1452 0.4582 0.0106 + 0.0144 -0.0488 -0.2055 -0.0055 0.1527 + -0.3889 0.0000 -0.0001 0.0000 0.0993 + -0.0572 0.0001 -0.0001 0.0002 0.0002 + -0.1659 -0.4696 -0.2746 -0.1402 0.0001 + 0.1723 0.0353 0.0001 0.0001 0.2524 + -0.3135 + 136. (0.00006) RY ( 9) C 3 s( 1.69%)p41.81( 70.53%)d 2.18( 3.68%) + f14.29( 24.10%) + 137. (0.00004) RY (10) C 3 s( 18.98%)p 2.38( 45.20%)d 1.62( 30.73%) + f 0.27( 5.10%) + 138. (0.00002) RY (11) C 3 s( 0.00%)p 1.00( 3.96%)d23.70( 93.92%) + f 0.54( 2.12%) + 139. (0.00001) RY (12) C 3 s( 23.23%)p 1.09( 25.32%)d 1.62( 37.52%) + f 0.60( 13.93%) + 140. (0.00001) RY (13) C 3 s( 3.37%)p 2.42( 8.16%)d20.77( 69.96%) + f 5.49( 18.51%) + 141. (0.00000) RY (14) C 3 s( 42.57%)p 0.08( 3.56%)d 1.03( 43.85%) + f 0.24( 10.02%) + 142. (0.00000) RY (15) C 3 s( 15.71%)p 1.36( 21.37%)d 1.41( 22.22%) + f 2.59( 40.70%) + 143. (0.00000) RY (16) C 3 s( 0.00%)p 1.00( 12.64%)d 6.01( 75.94%) + f 0.90( 11.42%) + 144. (0.00000) RY (17) C 3 s( 78.12%)p 0.01( 0.48%)d 0.06( 4.84%) + f 0.21( 16.56%) + 145. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 80.34%)d 0.22( 17.76%) + f 0.02( 1.90%) + 146. (0.00000) RY (19) C 3 s( 4.66%)p 1.06( 4.92%)d18.17( 84.61%) + f 1.25( 5.81%) + 147. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 0.86%)d11.38( 9.74%) + f99.99( 89.40%) + 148. (0.00000) RY (21) C 3 s( 17.06%)p 0.30( 5.16%)d 1.84( 31.42%) + f 2.72( 46.36%) + 149. (0.00000) RY (22) C 3 s( 2.32%)p 5.47( 12.71%)d 8.49( 19.71%) + f28.10( 65.26%) + 150. (0.00000) RY (23) C 3 s( 8.70%)p 1.41( 12.30%)d 2.36( 20.55%) + f 6.72( 58.46%) + 151. (0.00000) RY (24) C 3 s( 0.00%)p 1.00( 1.68%)d 1.17( 1.97%) + f57.22( 96.35%) + 152. (0.00000) RY (25) C 3 s( 0.00%)p 1.00( 0.70%)d30.54( 21.53%) + f99.99( 77.77%) + 153. (0.00000) RY (26) C 3 s( 1.56%)p 2.80( 4.38%)d20.42( 31.92%) + f39.75( 62.14%) + 154. (0.00196) RY ( 1) C 4 s( 0.05%)p99.99( 86.38%)d99.99( 13.20%) + f 8.25( 0.37%) + 0.0000 0.0068 0.0181 0.0072 -0.0049 + -0.0050 -0.4840 0.0318 0.0143 -0.7925 + 0.0182 0.0000 0.0001 0.0000 -0.0400 + 0.0551 0.0000 0.0000 0.0000 0.0000 + -0.0240 -0.3487 0.0720 0.0050 0.0000 + -0.0023 0.0493 0.0000 0.0000 -0.0140 + 0.0329 + 155. (0.00109) RY ( 2) C 4 s( 0.00%)p 1.00( 81.01%)d 0.22( 17.97%) + f 0.01( 1.02%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0001 + 0.0000 -0.0146 0.8759 0.2067 0.0000 + 0.0000 0.0984 0.1831 -0.1453 0.3397 + 0.0000 0.0000 0.0000 0.0000 -0.0767 + 0.0000 0.0000 0.0563 0.0333 0.0000 + 0.0000 + 156. (0.00054) RY ( 3) C 4 s( 21.97%)p 3.36( 73.80%)d 0.15( 3.20%) + f 0.05( 1.02%) + 0.0000 0.0045 0.4686 0.0089 -0.0070 + 0.0113 0.7193 -0.2381 -0.0073 -0.4046 + -0.0046 0.0000 0.0001 -0.0001 0.0138 + 0.1489 -0.0001 0.0001 0.0001 0.0000 + -0.0756 -0.0464 0.0406 -0.0103 0.0000 + 0.0014 0.0057 0.0000 0.0000 0.0982 + -0.0238 + 157. (0.00041) RY ( 4) C 4 s( 0.00%)p 1.00( 19.83%)d 3.89( 77.12%) + f 0.15( 3.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0002 0.0001 0.0000 0.0001 + 0.0000 0.0090 0.1526 -0.4182 0.0000 + -0.0001 -0.5737 0.3083 0.5813 0.0952 + 0.0000 0.0001 -0.0001 0.0000 -0.0450 + 0.0000 0.0000 -0.0632 0.1565 0.0000 + 0.0000 + 158. (0.00027) RY ( 5) C 4 s( 19.30%)p 1.48( 28.51%)d 2.41( 46.41%) + f 0.30( 5.78%) + 0.0000 -0.0006 0.4383 0.0116 0.0280 + -0.0189 -0.1789 -0.1681 -0.0091 0.0161 + -0.4734 0.0000 0.0000 0.0000 -0.4002 + -0.5176 0.0000 -0.0001 0.0000 0.0000 + 0.0858 0.1550 -0.0604 -0.0315 0.0000 + -0.0584 -0.0572 0.0000 0.0000 -0.0844 + 0.2098 + 159. (0.00016) RY ( 6) C 4 s( 2.57%)p 3.37( 8.64%)d31.40( 80.58%) + f 3.20( 8.22%) + 0.0000 -0.0125 0.0624 0.1465 0.0121 + -0.0065 -0.0833 0.2404 -0.0226 -0.1446 + 0.0125 0.0000 -0.0001 0.0000 -0.0626 + 0.1435 0.0001 0.0000 0.0000 0.0000 + -0.4923 0.3864 -0.5759 0.2406 0.0000 + -0.1056 -0.2097 0.0000 0.0000 0.1634 + 0.0191 + 160. (0.00008) RY ( 7) C 4 s( 34.14%)p 0.40( 13.51%)d 1.22( 41.54%) + f 0.32( 10.81%) + 161. (0.00008) RY ( 8) C 4 s( 0.00%)p 1.00( 0.30%)d99.99( 85.09%) + f48.46( 14.61%) + 162. (0.00006) RY ( 9) C 4 s( 11.10%)p 0.76( 8.43%)d 6.47( 71.76%) + f 0.78( 8.71%) + 163. (0.00002) RY (10) C 4 s( 0.86%)p68.65( 58.91%)d36.67( 31.47%) + f10.21( 8.76%) + 164. (0.00002) RY (11) C 4 s( 9.06%)p 2.92( 26.47%)d 2.70( 24.43%) + f 4.42( 40.04%) + 165. (0.00001) RY (12) C 4 s( 0.00%)p 1.00( 11.56%)d 7.18( 82.94%) + f 0.48( 5.50%) + 166. (0.00001) RY (13) C 4 s( 0.00%)p 1.00( 5.88%)d13.29( 78.15%) + f 2.72( 15.97%) + 167. (0.00001) RY (14) C 4 s( 11.42%)p 3.06( 34.95%)d 3.86( 44.02%) + f 0.84( 9.61%) + 168. (0.00000) RY (15) C 4 s( 51.81%)p 0.27( 13.93%)d 0.54( 27.80%) + f 0.12( 6.46%) + 169. (0.00000) RY (16) C 4 s( 27.84%)p 0.82( 22.92%)d 1.64( 45.71%) + f 0.13( 3.52%) + 170. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 70.27%)d 0.20( 14.22%) + f 0.22( 15.51%) + 171. (0.00000) RY (18) C 4 s( 0.46%)p11.86( 5.42%)d29.59( 13.51%) + f99.99( 80.61%) + 172. (0.00000) RY (19) C 4 s( 4.24%)p 0.83( 3.53%)d 6.86( 29.09%) + f14.90( 63.14%) + 173. (0.00000) RY (20) C 4 s( 88.65%)p 0.01( 1.04%)d 0.04( 3.75%) + f 0.07( 6.56%) + 174. (0.00000) RY (21) C 4 s( 1.45%)p 0.60( 0.87%)d34.77( 50.54%) + f32.43( 47.14%) + 175. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 7.96%)d 1.39( 11.04%) + f10.17( 81.00%) + 176. (0.00000) RY (23) C 4 s( 11.08%)p 0.55( 6.11%)d 3.36( 37.26%) + f 4.11( 45.56%) + 177. (0.00000) RY (24) C 4 s( 0.00%)p 1.00( 2.70%)d 4.03( 10.90%) + f31.95( 86.39%) + 178. (0.00000) RY (25) C 4 s( 0.00%)p 1.00( 0.56%)d39.90( 22.49%) + f99.99( 76.95%) + 179. (0.00000) RY (26) C 4 s( 4.07%)p 1.69( 6.88%)d 8.71( 35.43%) + f13.18( 53.62%) + 180. (0.00469) RY ( 1) C 5 s( 4.55%)p18.42( 83.85%)d 2.51( 11.45%) + f 0.03( 0.15%) + 0.0000 -0.0016 0.2110 0.0315 0.0030 + 0.0181 -0.5125 0.0704 -0.0014 0.7551 + 0.0197 0.0000 0.0000 0.0000 -0.0477 + 0.3266 0.0000 0.0000 0.0000 0.0000 + -0.0266 -0.0664 0.0199 -0.0024 0.0000 + 0.0233 -0.0305 0.0000 0.0000 -0.0046 + 0.0056 + 181. (0.00230) RY ( 2) C 5 s( 6.78%)p12.66( 85.78%)d 1.04( 7.03%) + f 0.06( 0.42%) + 0.0000 -0.0088 0.2563 0.0438 0.0073 + -0.0042 0.7898 0.0877 0.0113 0.4734 + -0.0454 0.0000 0.0001 0.0000 -0.0086 + -0.0074 0.0000 0.0000 0.0000 0.0000 + -0.0963 0.2364 0.0584 0.0398 0.0000 + -0.0031 -0.0120 0.0000 0.0000 -0.0429 + 0.0468 + 182. (0.00131) RY ( 3) C 5 s( 0.00%)p 1.00( 87.89%)d 0.13( 11.38%) + f 0.01( 0.73%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0001 + 0.0000 -0.0115 0.9280 0.1328 0.0000 + 0.0000 0.1080 0.2488 0.0888 -0.1799 + 0.0000 0.0000 0.0000 0.0000 -0.0743 + 0.0000 0.0000 0.0417 -0.0045 0.0000 + 0.0000 + 183. (0.00061) RY ( 4) C 5 s( 61.92%)p 0.29( 17.72%)d 0.32( 19.59%) + f 0.01( 0.77%) + 0.0000 0.0067 0.7745 -0.1374 -0.0196 + -0.0113 -0.2058 0.1347 -0.0144 -0.2388 + 0.2436 0.0000 0.0000 0.0000 0.2057 + -0.1999 0.0000 0.0000 0.0000 0.0000 + 0.0130 0.3321 0.0478 0.0290 0.0000 + -0.0821 -0.0047 0.0000 0.0000 -0.0304 + 0.0017 + 184. (0.00052) RY ( 5) C 5 s( 0.00%)p 1.00( 2.10%)d45.74( 96.04%) + f 0.89( 1.86%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0130 -0.1249 -0.0724 0.0000 + 0.0000 0.7200 -0.2500 0.5244 -0.3233 + 0.0000 0.0000 0.0000 0.0000 0.0089 + 0.0000 0.0000 0.1355 -0.0127 0.0000 + 0.0000 + 185. (0.00042) RY ( 6) C 5 s( 8.84%)p 0.51( 4.54%)d 8.25( 72.92%) + f 1.55( 13.70%) + 0.0000 -0.0044 -0.1798 0.2365 -0.0117 + 0.0006 -0.1027 0.0624 0.0001 -0.0794 + -0.1571 0.0000 0.0001 0.0000 -0.1227 + 0.2643 0.0000 0.0000 -0.0001 0.0000 + 0.3162 0.7095 -0.1851 -0.0813 0.0000 + -0.1000 -0.1178 0.0000 0.0000 -0.0510 + 0.3324 + 186. (0.00031) RY ( 7) C 5 s( 0.38%)p82.68( 31.64%)d99.99( 61.38%) + f17.22( 6.59%) + 0.0000 -0.0078 -0.0335 0.0497 -0.0134 + 0.0061 -0.0790 -0.4391 0.0089 0.2933 + -0.1769 0.0000 0.0001 0.0001 0.3454 + -0.5767 0.0000 -0.0001 -0.0001 0.0000 + 0.3703 -0.0152 -0.1403 -0.0701 0.0000 + -0.1186 0.1408 0.0000 0.0001 -0.0686 + 0.1653 + 187. (0.00025) RY ( 8) C 5 s( 0.00%)p 1.00( 10.82%)d 7.20( 77.90%) + f 1.04( 11.27%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + -0.0001 -0.0114 -0.1448 -0.2952 0.0001 + -0.0001 -0.3472 0.5438 0.5989 -0.0643 + 0.0001 0.0000 0.0000 0.0000 -0.0931 + 0.0000 0.0000 0.0614 -0.3167 0.0000 + 0.0001 + 188. (0.00013) RY ( 9) C 5 s( 28.57%)p 0.51( 14.66%)d 1.67( 47.66%) + f 0.32( 9.11%) + 0.0000 -0.0127 0.2435 0.4757 -0.0004 + -0.0149 -0.0168 0.2354 -0.0010 -0.0747 + -0.2917 0.0000 0.0000 0.0000 -0.1946 + -0.1181 0.0000 0.0000 0.0000 0.0000 + -0.2276 -0.2088 -0.4604 -0.3427 0.0000 + -0.1905 0.2272 0.0000 0.0000 -0.0280 + -0.0490 + 189. (0.00009) RY (10) C 5 s( 0.00%)p 1.00( 12.94%)d 5.88( 76.09%) + f 0.85( 10.98%) + 190. (0.00007) RY (11) C 5 s( 11.18%)p 5.79( 64.71%)d 0.92( 10.25%) + f 1.24( 13.86%) + 191. (0.00006) RY (12) C 5 s( 10.67%)p 0.90( 9.57%)d 1.54( 16.41%) + f 5.93( 63.34%) + 192. (0.00004) RY (13) C 5 s( 1.19%)p 4.34( 5.15%)d22.63( 26.84%) + f56.33( 66.82%) + 193. (0.00002) RY (14) C 5 s( 19.87%)p 2.77( 54.94%)d 0.95( 18.83%) + f 0.32( 6.36%) + 194. (0.00001) RY (15) C 5 s( 0.00%)p 1.00( 6.60%)d13.18( 87.02%) + f 0.97( 6.38%) + 195. (0.00001) RY (16) C 5 s( 0.82%)p17.23( 14.11%)d66.99( 54.85%) + f36.92( 30.23%) + 196. (0.00001) RY (17) C 5 s( 33.89%)p 0.09( 3.11%)d 1.73( 58.53%) + f 0.13( 4.47%) + 197. (0.00000) RY (18) C 5 s( 1.79%)p 3.79( 6.77%)d29.72( 53.05%) + f21.51( 38.40%) + 198. (0.00000) RY (19) C 5 s( 8.68%)p 0.05( 0.44%)d 4.48( 38.88%) + f 5.99( 52.00%) + 199. (0.00000) RY (20) C 5 s( 1.53%)p 1.38( 2.11%)d49.78( 76.25%) + f13.13( 20.11%) + 200. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 0.79%)d 2.10( 1.65%) + f99.99( 97.56%) + 201. (0.00000) RY (22) C 5 s( 2.54%)p 0.37( 0.95%)d 9.99( 25.40%) + f27.95( 71.11%) + 202. (0.00000) RY (23) C 5 s( 0.00%)p 1.00( 3.78%)d 5.42( 20.50%) + f20.01( 75.72%) + 203. (0.00000) RY (24) C 5 s( 0.00%)p 1.00( 0.40%)d34.07( 13.76%) + f99.99( 85.84%) + 204. (0.00000) RY (25) C 5 s( 96.94%)p 0.00( 0.17%)d 0.00( 0.46%) + f 0.02( 2.42%) + 205. (0.00000) RY (26) C 5 s( 0.00%)p 1.00( 74.76%)d 0.21( 15.62%) + f 0.13( 9.62%) + 206. (0.00484) RY ( 1) C 6 s( 1.45%)p61.72( 89.66%)d 5.82( 8.45%) + f 0.30( 0.44%) + 0.0000 0.0068 0.1114 -0.0456 -0.0001 + -0.0012 -0.7274 -0.0182 0.0273 -0.6051 + -0.0145 0.0000 0.0000 0.0000 -0.0982 + -0.2035 0.0000 0.0000 0.0000 0.0000 + -0.0494 0.1668 -0.0517 -0.0223 0.0000 + 0.0267 0.0198 0.0000 0.0000 -0.0274 + 0.0504 + 207. (0.00247) RY ( 2) C 6 s( 1.42%)p64.43( 91.75%)d 3.09( 4.40%) + f 1.70( 2.43%) + 0.0000 0.0080 0.1186 -0.0107 -0.0030 + 0.0256 0.6464 -0.0418 0.0031 -0.7046 + 0.0270 0.0000 0.0000 0.0000 0.0211 + -0.1897 0.0000 0.0000 0.0000 0.0000 + 0.0032 0.0347 0.0736 0.0300 0.0000 + 0.0025 0.0215 0.0000 0.0000 0.0356 + -0.1501 + 208. (0.00133) RY ( 3) C 6 s( 0.00%)p 1.00( 91.48%)d 0.08( 7.04%) + f 0.02( 1.48%) + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0036 0.9354 0.1995 0.0000 + 0.0000 -0.0102 -0.1086 -0.2418 0.0067 + 0.0000 0.0000 0.0000 0.0000 -0.0464 + 0.0000 0.0000 0.0573 -0.0968 0.0000 + 0.0000 + 209. (0.00091) RY ( 4) C 6 s( 75.80%)p 0.08( 6.04%)d 0.22( 16.58%) + f 0.02( 1.57%) + 0.0000 0.0015 0.8619 -0.1234 -0.0011 + 0.0070 0.0680 -0.0978 0.0002 0.2144 + 0.0150 0.0000 0.0001 0.0000 -0.3332 + -0.0551 0.0000 0.0000 0.0000 0.0000 + 0.0822 0.2024 0.0620 0.0143 0.0000 + 0.0304 -0.0055 0.0000 0.0000 0.0279 + 0.1183 + 210. (0.00035) RY ( 5) C 6 s( 1.21%)p50.78( 61.19%)d30.67( 36.96%) + f 0.53( 0.64%) + 0.0000 -0.0089 0.0775 0.0717 0.0287 + 0.0139 0.0043 -0.7808 -0.0015 -0.0315 + -0.0338 0.0000 0.0000 0.0000 0.2160 + 0.2571 0.0000 0.0000 0.0000 0.0000 + -0.4691 0.0226 -0.1729 -0.0797 0.0000 + 0.0141 -0.0722 0.0000 0.0000 0.0132 + 0.0285 + 211. (0.00030) RY ( 6) C 6 s( 0.00%)p 1.00( 1.03%)d95.04( 97.64%) + f 1.29( 1.33%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0006 0.0258 -0.0980 0.0000 + 0.0000 0.6080 -0.5704 0.2401 0.4731 + 0.0000 0.0000 0.0000 0.0000 0.0048 + 0.0000 0.0000 -0.1143 -0.0140 0.0000 + 0.0000 + 212. (0.00023) RY ( 7) C 6 s( 1.07%)p17.10( 18.29%)d73.60( 78.76%) + f 1.76( 1.88%) + 0.0000 0.0006 0.0426 0.0893 -0.0301 + -0.0363 -0.0524 -0.2724 0.0131 -0.0489 + 0.3195 0.0000 0.0000 0.0000 0.3529 + 0.1839 0.0000 0.0000 0.0000 0.0000 + 0.7596 0.1945 -0.1031 -0.0619 0.0000 + -0.0086 0.0382 0.0000 0.0000 -0.1218 + -0.0491 + 213. (0.00016) RY ( 8) C 6 s( 0.00%)p 1.00( 7.47%)d11.97( 89.40%) + f 0.42( 3.13%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0170 0.2711 -0.0307 0.0000 + 0.0000 -0.0733 0.4780 0.7820 0.2207 + 0.0000 0.0000 0.0000 0.0000 -0.0932 + 0.0000 0.0000 -0.1419 0.0494 0.0000 + 0.0000 + 214. (0.00011) RY ( 9) C 6 s( 13.46%)p 3.24( 43.62%)d 2.72( 36.63%) + f 0.47( 6.29%) + 0.0000 0.0141 0.3041 0.1943 -0.0648 + -0.0165 -0.0596 0.2068 0.0155 -0.0516 + -0.6218 0.0000 0.0000 0.0000 0.5420 + 0.1431 0.0000 0.0000 0.0000 0.0000 + 0.0188 -0.0483 0.2057 0.0840 0.0000 + -0.1449 -0.0958 0.0000 0.0000 -0.1802 + -0.0146 + 215. (0.00004) RY (10) C 6 s( 3.16%)p 3.27( 10.33%)d15.14( 47.79%) + f12.27( 38.72%) + 216. (0.00003) RY (11) C 6 s( 0.00%)p 1.00( 3.48%)d22.13( 77.09%) + f 5.58( 19.42%) + 217. (0.00003) RY (12) C 6 s( 7.73%)p 1.68( 13.02%)d 2.36( 18.28%) + f 7.89( 60.97%) + 218. (0.00001) RY (13) C 6 s( 8.00%)p 3.18( 25.48%)d 4.39( 35.16%) + f 3.92( 31.35%) + 219. (0.00001) RY (14) C 6 s( 13.72%)p 0.48( 6.54%)d 2.41( 33.01%) + f 3.41( 46.73%) + 220. (0.00001) RY (15) C 6 s( 29.57%)p 0.65( 19.24%)d 1.41( 41.79%) + f 0.32( 9.40%) + 221. (0.00000) RY (16) C 6 s( 18.02%)p 0.23( 4.13%)d 4.11( 74.03%) + f 0.21( 3.82%) + 222. (0.00000) RY (17) C 6 s( 17.32%)p 0.29( 5.03%)d 4.02( 69.60%) + f 0.46( 8.05%) + 223. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 0.15%)d99.99( 58.45%) + f99.99( 41.39%) + 224. (0.00000) RY (19) C 6 s( 76.68%)p 0.01( 0.48%)d 0.03( 2.39%) + f 0.27( 20.45%) + 225. (0.00000) RY (20) C 6 s( 9.39%)p 0.29( 2.72%)d 7.84( 73.62%) + f 1.52( 14.27%) + 226. (0.00000) RY (21) C 6 s( 0.00%)p 1.00( 1.78%)d18.49( 32.97%) + f36.60( 65.25%) + 227. (0.00000) RY (22) C 6 s( 17.52%)p 0.12( 2.05%)d 0.84( 14.74%) + f 3.75( 65.69%) + 228. (0.00000) RY (23) C 6 s( 4.65%)p 0.17( 0.81%)d 1.59( 7.41%) + f18.75( 87.14%) + 229. (0.00000) RY (24) C 6 s( 0.00%)p 1.00( 21.52%)d 0.88( 18.85%) + f 2.77( 59.63%) + 230. (0.00000) RY (25) C 6 s( 0.00%)p 1.00( 53.58%)d 0.09( 4.56%) + f 0.78( 41.86%) + 231. (0.00000) RY (26) C 6 s( 0.00%)p 1.00( 19.59%)d 0.71( 13.95%) + f 3.39( 66.46%) + 232. (0.00533) RY ( 1) C 7 s( 2.92%)p31.65( 92.33%)d 1.61( 4.69%) + f 0.02( 0.06%) + 0.0000 0.0043 0.1294 -0.1107 0.0123 + -0.0206 0.9568 0.0828 -0.0078 0.0125 + 0.0202 0.0000 0.0000 0.0000 0.0320 + 0.0495 0.0000 0.0000 0.0000 0.0000 + -0.0469 0.1924 0.0639 0.0105 0.0000 + -0.0135 -0.0062 0.0000 0.0000 0.0186 + -0.0041 + 233. (0.00476) RY ( 2) C 7 s( 0.01%)p 1.00( 89.36%)d 0.11( 9.99%) + f 0.01( 0.64%) + 0.0000 0.0003 0.0067 0.0035 0.0033 + -0.0086 -0.0051 0.0050 0.0374 0.9443 + -0.0181 0.0000 0.0000 0.0000 -0.3021 + 0.0553 0.0000 0.0000 0.0000 0.0000 + 0.0724 0.0178 0.0054 0.0017 0.0000 + -0.0050 0.0137 0.0000 0.0000 -0.0262 + 0.0739 + 234. (0.00280) RY ( 3) C 7 s( 0.00%)p 1.00( 42.21%)d 1.35( 56.99%) + f 0.02( 0.79%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0028 -0.6496 0.0140 0.0000 + 0.0000 0.7523 -0.0313 0.0473 -0.0290 + 0.0000 0.0000 0.0000 0.0000 0.0661 + 0.0000 0.0000 -0.0587 -0.0107 0.0000 + 0.0000 + 235. (0.00064) RY ( 4) C 7 s( 75.34%)p 0.06( 4.62%)d 0.25( 18.82%) + f 0.02( 1.22%) + 0.0000 0.0173 0.6386 -0.5872 -0.0186 + -0.0158 -0.1678 -0.1325 -0.0014 -0.0035 + -0.0149 0.0000 0.0000 0.0000 -0.0750 + 0.0279 0.0000 0.0000 0.0001 0.0001 + -0.3612 -0.0313 0.2047 -0.0920 0.0000 + -0.0874 -0.0083 0.0000 0.0000 0.0518 + 0.0431 + 236. (0.00054) RY ( 5) C 7 s( 0.13%)p99.99( 14.43%)d99.99( 76.78%) + f64.33( 8.66%) + 0.0000 -0.0001 -0.0085 0.0352 0.0056 + -0.0015 -0.0519 -0.0977 -0.0147 0.3084 + 0.1916 0.0000 0.0001 0.0000 0.8484 + 0.0405 0.0001 0.0001 -0.0013 -0.0010 + -0.2046 0.0669 0.0009 -0.0043 0.0000 + -0.0456 0.1072 0.0000 0.0001 0.1153 + -0.2443 + 237. (0.00053) RY ( 6) C 7 s( 0.00%)p 1.00( 0.29%)d99.99( 99.14%) + f 1.95( 0.57%) + 0.0000 0.0000 -0.0001 0.0001 0.0000 + 0.0000 -0.0001 -0.0001 0.0000 0.0005 + 0.0003 0.0099 -0.0528 0.0064 0.0014 + 0.0001 -0.0771 -0.0619 0.8008 0.5833 + -0.0003 0.0001 0.0000 0.0000 0.0116 + -0.0001 0.0002 0.0143 -0.0733 0.0002 + -0.0004 + 238. (0.00027) RY ( 7) C 7 s( 1.08%)p19.49( 20.96%)d53.35( 57.39%) + f19.12( 20.57%) + 0.0000 0.0110 -0.0029 0.1000 -0.0251 + -0.0144 -0.0702 -0.4226 -0.0070 -0.0311 + 0.1578 0.0000 0.0000 0.0000 -0.1739 + -0.3220 0.0000 0.0000 0.0000 0.0000 + 0.1541 0.6237 0.1528 -0.0628 0.0000 + -0.2450 -0.1398 0.0000 0.0000 0.2850 + -0.2120 + 239. (0.00025) RY ( 8) C 7 s( 0.97%)p15.14( 14.75%)d59.10( 57.59%) + f27.39( 26.69%) + 0.0000 -0.0069 0.0767 -0.0526 0.0323 + 0.0127 0.0515 0.2760 -0.0070 0.0557 + 0.2557 0.0000 -0.0001 -0.0001 -0.1223 + -0.6790 -0.0001 0.0000 0.0000 0.0000 + -0.0904 -0.2840 -0.0943 0.0458 0.0000 + 0.2270 -0.0616 0.0001 0.0000 0.0218 + -0.4594 + 240. (0.00022) RY ( 9) C 7 s( 0.00%)p 1.00( 73.91%)d 0.21( 15.51%) + f 0.14( 10.58%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0116 0.4783 0.7143 0.0000 + -0.0001 0.3746 0.1063 0.0576 0.0151 + 0.0000 -0.0001 0.0000 0.0000 0.0092 + 0.0001 0.0000 -0.3154 -0.0786 0.0000 + -0.0001 + 241. (0.00008) RY (10) C 7 s( 20.30%)p 0.13( 2.54%)d 3.12( 63.23%) + f 0.69( 13.93%) + 242. (0.00003) RY (11) C 7 s( 1.21%)p52.19( 62.93%)d 4.37( 5.27%) + f25.37( 30.59%) + 243. (0.00001) RY (12) C 7 s( 16.37%)p 0.27( 4.46%)d 4.17( 68.25%) + f 0.67( 10.92%) + 244. (0.00001) RY (13) C 7 s( 20.80%)p 1.45( 30.10%)d 1.54( 32.06%) + f 0.82( 17.03%) + 245. (0.00001) RY (14) C 7 s( 0.00%)p 1.00( 9.25%)d 7.88( 72.89%) + f 1.93( 17.86%) + 246. (0.00000) RY (15) C 7 s( 19.39%)p 0.12( 2.38%)d 1.00( 19.45%) + f 3.03( 58.79%) + 247. (0.00000) RY (16) C 7 s( 25.77%)p 0.28( 7.15%)d 1.52( 39.09%) + f 1.09( 27.99%) + 248. (0.00000) RY (17) C 7 s( 20.06%)p 1.63( 32.65%)d 1.61( 32.21%) + f 0.75( 15.08%) + 249. (0.00000) RY (18) C 7 s( 0.00%)p 1.00( 39.62%)d 0.21( 8.20%) + f 1.32( 52.18%) + 250. (0.00000) RY (19) C 7 s( 18.70%)p 0.08( 1.43%)d 3.72( 69.49%) + f 0.56( 10.38%) + 251. (0.00000) RY (20) C 7 s( 75.38%)p 0.01( 0.55%)d 0.29( 21.92%) + f 0.03( 2.15%) + 252. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 29.97%)d 0.88( 26.45%) + f 1.45( 43.58%) + 253. (0.00000) RY (22) C 7 s( 0.28%)p53.96( 15.10%)d57.30( 16.03%) + f99.99( 68.59%) + 254. (0.00000) RY (23) C 7 s( 1.52%)p 3.14( 4.76%)d 4.74( 7.20%) + f57.01( 86.52%) + 255. (0.00000) RY (24) C 7 s( 0.00%)p 1.00( 2.81%)d17.32( 48.68%) + f17.25( 48.51%) + 256. (0.00000) RY (25) C 7 s( 0.00%)p 1.00( 0.88%)d32.91( 28.98%) + f79.65( 70.14%) + 257. (0.00000) RY (26) C 7 s( 0.00%)p 1.00( 1.13%)d38.07( 43.13%) + f49.19( 55.74%) + 258. (0.00307) RY ( 1)Br 8 s( 0.00%)p 1.00( 33.20%)d 1.92( 63.64%) + f 0.10( 3.16%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0038 0.5677 + -0.0987 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.7897 0.0544 -0.0246 0.0000 + 0.0960 0.0073 -0.0030 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.1179 0.0000 0.0000 0.1290 + 0.0319 0.0000 0.0000 + 259. (0.00118) RY ( 2)Br 8 s( 0.00%)p 1.00( 41.24%)d 1.31( 53.96%) + f 0.12( 4.80%) + 0.0000 0.0000 0.0000 -0.0001 0.0002 + 0.0002 0.0000 0.0000 -0.0004 -0.0758 + 0.0045 0.0000 0.0000 0.0000 0.6355 + -0.0530 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.7094 -0.0610 -0.0319 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.1765 + -0.0161 0.0082 0.0000 -0.0066 -0.0050 + -0.0004 0.0000 0.0047 -0.0569 0.0000 + 0.0000 -0.0779 0.1967 + 260. (0.00023) RY ( 3)Br 8 s( 37.80%)p 0.23( 8.62%)d 1.26( 47.59%) + f 0.16( 5.98%) + 0.0000 0.0000 0.0000 -0.0014 0.6147 + 0.0132 0.0000 0.0000 -0.0140 -0.1651 + 0.2412 0.0000 0.0000 -0.0021 -0.0155 + 0.0186 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0744 0.0592 0.0130 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2904 + -0.2191 0.0418 0.0000 0.5485 0.1781 + -0.0123 0.0000 0.1204 0.0206 0.0000 + 0.0000 0.1955 0.0818 + 261. (0.00016) RY ( 4)Br 8 s( 3.96%)p17.01( 67.31%)d 7.18( 28.40%) + f 0.08( 0.32%) + 0.0000 0.0000 0.0000 -0.0136 0.1983 + 0.0077 0.0000 0.0000 -0.0698 0.8031 + 0.0526 0.0000 0.0000 -0.0078 0.1419 + 0.0171 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0633 -0.0555 0.0063 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0000 0.4464 + 0.0457 0.0670 0.0000 -0.2546 0.0633 + -0.0475 0.0000 -0.0433 0.0011 0.0000 + 0.0000 0.0324 0.0180 + 262. (0.00012) RY ( 5)Br 8 s( 0.00%)p 1.00( 0.12%)d99.99( 95.13%) + f40.51( 4.75%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0006 -0.0310 + 0.0145 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0802 -0.0292 -0.0020 0.0000 + 0.8398 0.4839 0.0671 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0015 0.0000 0.0000 -0.0539 + 0.2112 0.0000 0.0000 + 263. (0.00004) RY ( 6)Br 8 s( 0.06%)p99.99( 21.11%)d99.99( 73.41%) + f91.90( 5.42%) + 264. (0.00002) RY ( 7)Br 8 s( 35.83%)p 0.08( 2.75%)d 1.66( 59.60%) + f 0.05( 1.81%) + 265. (0.00001) RY ( 8)Br 8 s( 0.29%)p99.99( 33.18%)d99.99( 58.89%) + f26.52( 7.64%) + 266. (0.00001) RY ( 9)Br 8 s( 0.00%)p 1.00( 28.34%)d 2.29( 65.01%) + f 0.23( 6.65%) + 267. (0.00001) RY (10)Br 8 s( 4.64%)p 3.05( 14.15%)d17.12( 79.41%) + f 0.39( 1.81%) + 268. (0.00000) RY (11)Br 8 s( 20.00%)p 1.81( 36.24%)d 1.28( 25.61%) + f 0.91( 18.15%) + 269. (0.00000) RY (12)Br 8 s( 5.26%)p 4.27( 22.43%)d 9.35( 49.13%) + f 4.41( 23.19%) + 270. (0.00000) RY (13)Br 8 s( 0.37%)p99.99( 58.53%)d36.39( 13.28%) + f76.20( 27.82%) + 271. (0.00000) RY (14)Br 8 s( 9.59%)p 2.34( 22.40%)d 4.17( 39.95%) + f 2.93( 28.07%) + 272. (0.00000) RY (15)Br 8 s( 0.00%)p 1.00( 19.95%)d 1.06( 21.18%) + f 2.95( 58.87%) + 273. (0.00000) RY (16)Br 8 s( 0.00%)p 1.00( 45.73%)d 0.72( 33.00%) + f 0.47( 21.27%) + 274. (0.00000) RY (17)Br 8 s( 3.07%)p 1.05( 3.21%)d19.05( 58.45%) + f11.50( 35.28%) + 275. (0.00000) RY (18)Br 8 s( 41.61%)p 0.20( 8.37%)d 0.99( 41.17%) + f 0.21( 8.85%) + 276. (0.00000) RY (19)Br 8 s( 0.00%)p 1.00( 4.64%)d15.21( 70.57%) + f 5.34( 24.79%) + 277. (0.00000) RY (20)Br 8 s( 0.00%)p 1.00( 46.12%)d 1.08( 49.82%) + f 0.09( 4.06%) + 278. (0.00000) RY (21)Br 8 s( 1.96%)p11.08( 21.70%)d14.26( 27.93%) + f24.72( 48.42%) + 279. (0.00000) RY (22)Br 8 s( 15.71%)p 0.70( 11.00%)d 2.80( 44.05%) + f 1.86( 29.24%) + 280. (0.00000) RY (23)Br 8 s( 0.00%)p 1.00( 0.31%)d99.99( 39.54%) + f99.99( 60.14%) + 281. (0.00000) RY (24)Br 8 s( 0.00%)p 1.00( 20.48%)d 3.31( 67.71%) + f 0.58( 11.81%) + 282. (0.00000) RY (25)Br 8 s( 0.00%)p 1.00( 0.47%)d99.99( 88.33%) + f23.66( 11.20%) + 283. (0.00000) RY (26)Br 8 s( 12.11%)p 0.50( 6.02%)d 5.30( 64.20%) + f 1.46( 17.66%) + 284. (0.00000) RY (27)Br 8 s( 0.53%)p 0.23( 0.12%)d99.99( 92.13%) + f13.74( 7.22%) + 285. (0.00000) RY (28)Br 8 s( 0.30%)p42.79( 12.79%)d48.81( 14.59%) + f99.99( 72.33%) + 286. (0.00000) RY (29)Br 8 s( 0.00%)p 1.00( 0.66%)d 9.22( 6.05%) + f99.99( 93.29%) + 287. (0.00000) RY (30)Br 8 s( 6.85%)p 1.34( 9.18%)d 4.09( 27.99%) + f 8.17( 55.97%) + 288. (0.00464) RY ( 1) C 9 s( 0.92%)p98.02( 90.67%)d 8.89( 8.23%) + f 0.20( 0.18%) + 0.0000 0.0045 0.0816 -0.0506 -0.0013 + 0.0061 -0.8455 0.0054 -0.0279 0.4367 + 0.0178 0.0000 0.0000 0.0000 0.0548 + 0.2688 0.0000 0.0000 0.0000 0.0000 + -0.0671 0.0323 -0.0360 -0.0139 0.0000 + 0.0244 -0.0224 0.0000 0.0000 0.0035 + -0.0266 + 289. (0.00197) RY ( 2) C 9 s( 0.03%)p99.99( 92.45%)d99.99( 4.23%) + f96.31( 3.28%) + 0.0000 -0.0117 0.0001 0.0131 0.0057 + -0.0303 -0.4689 0.0678 -0.0124 -0.8346 + 0.0491 0.0000 0.0000 0.0000 0.0100 + -0.1630 0.0000 0.0000 0.0000 0.0000 + -0.0059 0.0893 -0.0784 -0.0389 0.0000 + -0.0044 0.0239 0.0000 0.0000 0.0807 + -0.1603 + 290. (0.00140) RY ( 3) C 9 s( 0.00%)p 1.00( 88.05%)d 0.12( 10.75%) + f 0.01( 1.20%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0136 0.9222 -0.1727 0.0000 + 0.0000 -0.0670 -0.1739 0.2635 -0.0574 + 0.0000 0.0000 0.0000 0.0000 -0.0347 + 0.0000 0.0000 0.0037 0.1038 0.0000 + 0.0000 + 291. (0.00081) RY ( 4) C 9 s( 77.37%)p 0.05( 4.18%)d 0.20( 15.41%) + f 0.04( 3.04%) + 0.0000 0.0036 0.8769 -0.0691 -0.0001 + 0.0221 0.1312 -0.1306 0.0067 -0.0675 + 0.0497 0.0000 0.0000 0.0000 0.2308 + 0.1174 0.0000 0.0000 0.0000 0.0000 + -0.2569 0.1128 0.0843 0.0343 0.0000 + 0.0534 0.0296 0.0000 0.0000 0.1333 + -0.0943 + 292. (0.00036) RY ( 5) C 9 s( 0.19%)p99.99( 52.95%)d99.99( 44.06%) + f15.01( 2.80%) + 0.0000 0.0101 0.0314 -0.0227 -0.0165 + -0.0105 0.0386 0.6978 -0.0043 -0.0831 + 0.1846 0.0000 0.0000 0.0000 0.4130 + 0.2723 0.0002 -0.0001 0.0000 -0.0001 + 0.2778 -0.1803 0.2621 0.1324 0.0000 + -0.0409 -0.1041 0.0000 0.0000 -0.0227 + 0.1225 + 293. (0.00032) RY ( 6) C 9 s( 0.00%)p 1.00( 1.46%)d66.56( 97.09%) + f 1.00( 1.45%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0002 0.0000 0.0000 + -0.0001 -0.0147 0.0384 0.1136 -0.0001 + -0.0001 0.8270 -0.2284 -0.0707 -0.4794 + -0.0001 0.0000 -0.0001 0.0000 -0.0056 + 0.0000 0.0000 -0.0828 -0.0875 0.0000 + 0.0000 + 294. (0.00016) RY ( 7) C 9 s( 1.63%)p10.52( 17.12%)d45.66( 74.31%) + f 4.27( 6.95%) + 0.0000 0.0051 0.1093 0.0098 -0.0649 + -0.0235 -0.0060 -0.1872 -0.0134 0.0451 + -0.3651 0.0000 0.0000 0.0000 0.2690 + -0.0474 0.0000 0.0000 0.0000 0.0000 + 0.7458 0.3239 -0.0698 -0.0495 0.0000 + 0.1124 -0.0242 0.0000 0.0000 -0.1170 + -0.2064 + 295. (0.00012) RY ( 8) C 9 s( 0.00%)p 1.00( 9.79%)d 8.72( 85.39%) + f 0.49( 4.82%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0141 -0.3003 0.0867 0.0000 + 0.0000 -0.0516 -0.5675 0.7268 0.0305 + 0.0000 0.0000 0.0000 0.0000 0.0770 + 0.0000 0.0000 0.2046 0.0197 0.0000 + 0.0000 + 296. (0.00008) RY ( 9) C 9 s( 6.94%)p 6.60( 45.79%)d 3.29( 22.82%) + f 3.52( 24.45%) + 297. (0.00005) RY (10) C 9 s( 5.17%)p 3.67( 18.98%)d 7.97( 41.21%) + f 6.70( 34.65%) + 298. (0.00002) RY (11) C 9 s( 21.41%)p 1.34( 28.61%)d 1.31( 28.06%) + f 1.02( 21.93%) + 299. (0.00001) RY (12) C 9 s( 8.20%)p 0.65( 5.33%)d 8.72( 71.56%) + f 1.82( 14.90%) + 300. (0.00000) RY (13) C 9 s( 0.00%)p 1.00( 26.43%)d 2.69( 71.10%) + f 0.09( 2.47%) + 301. (0.00000) RY (14) C 9 s( 11.14%)p 2.65( 29.47%)d 4.06( 45.25%) + f 1.27( 14.15%) + 302. (0.00000) RY (15) C 9 s( 48.48%)p 0.02( 0.78%)d 0.57( 27.59%) + f 0.48( 23.15%) + 303. (0.00000) RY (16) C 9 s( 28.38%)p 0.04( 1.18%)d 0.11( 3.05%) + f 2.37( 67.38%) + 304. (0.00000) RY (17) C 9 s( 0.00%)p 1.00( 46.96%)d 0.73( 34.29%) + f 0.40( 18.74%) + 305. (0.00000) RY (18) C 9 s( 0.00%)p 1.00( 8.83%)d 5.15( 45.49%) + f 5.17( 45.68%) + 306. (0.00000) RY (19) C 9 s( 16.48%)p 0.05( 0.87%)d 3.03( 49.90%) + f 1.99( 32.75%) + 307. (0.00000) RY (20) C 9 s( 0.84%)p 2.15( 1.81%)d78.07( 65.72%) + f37.57( 31.63%) + 308. (0.00000) RY (21) C 9 s( 7.61%)p 0.78( 5.96%)d 8.25( 62.80%) + f 3.10( 23.63%) + 309. (0.00000) RY (22) C 9 s( 0.00%)p 1.00( 0.53%)d 9.03( 4.81%) + f99.99( 94.66%) + 310. (0.00000) RY (23) C 9 s( 1.21%)p 3.03( 3.66%)d24.94( 30.13%) + f53.82( 65.00%) + 311. (0.00000) RY (24) C 9 s( 64.16%)p 0.01( 0.57%)d 0.08( 5.28%) + f 0.47( 29.99%) + 312. (0.00000) RY (25) C 9 s( 0.00%)p 1.00( 10.11%)d 1.54( 15.61%) + f 7.34( 74.28%) + 313. (0.00000) RY (26) C 9 s( 0.00%)p 1.00( 7.92%)d 4.47( 35.42%) + f 7.16( 56.66%) + 314. (0.00454) RY ( 1) C 10 s( 3.21%)p27.13( 87.01%)d 2.99( 9.58%) + f 0.07( 0.21%) + 0.0000 -0.0051 0.1756 0.0344 0.0039 + 0.0105 -0.3772 -0.0200 0.0203 -0.8522 + 0.0234 0.0000 0.0000 0.0000 -0.0075 + 0.2019 0.0000 0.0000 0.0000 0.0000 + -0.0434 -0.2302 0.0033 -0.0045 0.0000 + 0.0173 0.0408 0.0000 0.0000 -0.0119 + -0.0004 + 315. (0.00198) RY ( 2) C 10 s( 4.73%)p19.62( 92.87%)d 0.42( 1.99%) + f 0.09( 0.41%) + 0.0000 -0.0019 0.2173 0.0088 0.0016 + 0.0258 0.8905 -0.0350 -0.0133 -0.3447 + 0.1218 0.0000 0.0000 0.0000 -0.0739 + -0.0391 0.0000 0.0000 0.0000 0.0000 + -0.1119 -0.0114 -0.0147 -0.0067 0.0000 + 0.0126 -0.0024 0.0000 0.0000 0.0129 + -0.0612 + 316. (0.00098) RY ( 3) C 10 s( 0.00%)p 1.00( 84.73%)d 0.16( 13.81%) + f 0.02( 1.46%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0108 0.8823 0.2623 0.0000 + 0.0000 0.0274 0.1653 0.3288 0.0436 + 0.0000 0.0000 0.0000 0.0000 -0.0441 + 0.0000 0.0000 0.0549 -0.0980 0.0000 + 0.0000 + 317. (0.00075) RY ( 4) C 10 s( 78.43%)p 0.09( 6.82%)d 0.18( 13.99%) + f 0.01( 0.76%) + 0.0000 0.0057 0.8761 -0.1293 -0.0079 + -0.0220 -0.1742 -0.0524 -0.0046 0.1742 + 0.0651 0.0000 0.0000 0.0000 -0.2372 + -0.2769 0.0000 0.0000 0.0000 0.0000 + 0.0447 0.0539 0.0444 0.0068 0.0000 + -0.0072 -0.0072 0.0000 0.0000 0.0015 + 0.0867 + 318. (0.00036) RY ( 5) C 10 s( 0.00%)p 1.00( 0.40%)d99.99( 97.94%) + f 4.11( 1.66%) + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0000 -0.0002 0.0000 0.0000 + 0.0000 0.0131 0.0607 -0.0134 -0.0001 + -0.0002 0.7886 -0.4775 -0.0336 0.3582 + -0.0001 -0.0002 0.0000 0.0000 0.0286 + 0.0000 0.0000 0.1226 0.0274 -0.0001 + 0.0002 + 319. (0.00036) RY ( 6) C 10 s( 3.93%)p 2.72( 10.68%)d16.33( 64.11%) + f 5.42( 21.28%) + 0.0000 0.0015 0.1968 0.0107 -0.0198 + 0.0052 -0.0005 0.3250 -0.0016 -0.0293 + -0.0177 0.0000 0.0000 0.0000 0.1094 + 0.4678 0.0003 -0.0002 0.0000 0.0002 + 0.2981 0.5623 -0.0492 -0.0529 0.0000 + -0.0995 -0.0084 0.0001 0.0000 0.2089 + -0.3990 + 320. (0.00017) RY ( 7) C 10 s( 4.36%)p 9.70( 42.29%)d10.31( 44.94%) + f 1.93( 8.42%) + 0.0000 0.0045 -0.1418 0.1530 0.0062 + 0.0069 -0.0185 -0.5791 -0.0003 -0.1832 + -0.2314 0.0000 0.0000 0.0000 -0.2127 + -0.3005 0.0000 0.0000 0.0000 0.0000 + 0.3982 0.2948 0.2325 0.1197 0.0000 + -0.0369 -0.1319 0.0000 0.0000 -0.0203 + -0.2549 + 321. (0.00010) RY ( 8) C 10 s( 4.67%)p12.62( 58.91%)d 5.36( 25.00%) + f 2.45( 11.43%) + 0.0000 0.0007 0.0753 0.2020 -0.0142 + -0.0152 -0.0852 -0.5893 -0.0025 0.1610 + 0.4565 0.0000 0.0000 0.0000 0.1433 + 0.2764 0.0000 0.0000 0.0000 0.0000 + -0.3860 0.0382 -0.0080 -0.0505 0.0000 + 0.0147 0.0647 0.0000 0.0000 0.2656 + -0.1983 + 322. (0.00004) RY ( 9) C 10 s( 0.00%)p 1.00( 17.42%)d 4.60( 80.11%) + f 0.14( 2.47%) + 323. (0.00004) RY (10) C 10 s( 13.36%)p 1.92( 25.68%)d 3.80( 50.78%) + f 0.76( 10.18%) + 324. (0.00003) RY (11) C 10 s( 1.68%)p 1.23( 2.07%)d45.00( 75.59%) + f12.30( 20.66%) + 325. (0.00001) RY (12) C 10 s( 52.26%)p 0.63( 32.80%)d 0.18( 9.66%) + f 0.10( 5.29%) + 326. (0.00001) RY (13) C 10 s( 13.43%)p 0.82( 10.97%)d 3.47( 46.54%) + f 2.16( 29.07%) + 327. (0.00001) RY (14) C 10 s( 6.87%)p 1.14( 7.82%)d 8.42( 57.86%) + f 4.00( 27.45%) + 328. (0.00000) RY (15) C 10 s( 0.00%)p 1.00( 42.29%)d 1.23( 52.00%) + f 0.13( 5.71%) + 329. (0.00000) RY (16) C 10 s( 0.00%)p 1.00( 26.46%)d 1.95( 51.59%) + f 0.83( 21.95%) + 330. (0.00000) RY (17) C 10 s( 9.49%)p 1.22( 11.54%)d 6.05( 57.40%) + f 2.27( 21.57%) + 331. (0.00000) RY (18) C 10 s( 24.83%)p 0.05( 1.12%)d 0.14( 3.49%) + f 2.84( 70.56%) + 332. (0.00000) RY (19) C 10 s( 27.39%)p 0.19( 5.14%)d 1.78( 48.83%) + f 0.68( 18.65%) + 333. (0.00000) RY (20) C 10 s( 2.36%)p 0.28( 0.66%)d21.68( 51.20%) + f19.39( 45.79%) + 334. (0.00000) RY (21) C 10 s( 0.00%)p 1.00( 8.07%)d 0.36( 2.89%) + f11.04( 89.04%) + 335. (0.00000) RY (22) C 10 s( 37.52%)p 0.09( 3.54%)d 0.71( 26.62%) + f 0.86( 32.32%) + 336. (0.00000) RY (23) C 10 s( 11.65%)p 0.03( 0.38%)d 1.04( 12.13%) + f 6.51( 75.83%) + 337. (0.00000) RY (24) C 10 s( 0.00%)p 1.00( 11.38%)d 0.68( 7.78%) + f 7.11( 80.84%) + 338. (0.00000) RY (25) C 10 s( 0.00%)p 1.00( 1.79%)d15.60( 27.92%) + f39.29( 70.29%) + 339. (0.00000) RY (26) C 10 s( 0.00%)p 1.00( 7.54%)d 8.74( 65.92%) + f 3.52( 26.54%) + 340. (0.00620) RY ( 1) C 11 s( 0.51%)p99.99( 95.04%)d 8.26( 4.20%) + f 0.49( 0.25%) + 0.0000 -0.0007 0.0239 0.0669 0.0055 + 0.0159 -0.8764 -0.0294 -0.0088 -0.4240 + -0.0387 0.0000 0.0000 0.0000 0.0256 + -0.0364 0.0000 0.0000 0.0000 0.0000 + -0.0422 0.1953 -0.0009 -0.0093 0.0000 + 0.0250 0.0106 0.0000 0.0000 -0.0036 + 0.0420 + 341. (0.00254) RY ( 2) C 11 s( 3.89%)p22.49( 87.46%)d 1.96( 7.61%) + f 0.27( 1.04%) + 0.0000 -0.0166 0.1932 0.0350 0.0061 + -0.0209 0.3969 -0.0979 -0.0079 -0.8403 + 0.0297 0.0000 0.0001 0.0000 0.0304 + -0.2346 0.0000 0.0000 0.0000 0.0000 + 0.0081 -0.1417 0.0009 -0.0016 0.0000 + -0.0577 0.0230 0.0000 0.0000 0.0316 + 0.0747 + 342. (0.00151) RY ( 3) C 11 s( 0.00%)p 1.00( 91.81%)d 0.08( 7.28%) + f 0.01( 0.91%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.0000 0.0001 + 0.0000 -0.0027 0.9435 -0.1669 0.0000 + 0.0000 0.1738 0.1737 -0.0554 -0.0966 + 0.0000 0.0001 0.0000 0.0000 -0.0646 + 0.0000 0.0000 -0.0443 -0.0545 0.0000 + 0.0000 + 343. (0.00102) RY ( 4) C 11 s( 86.84%)p 0.04( 3.66%)d 0.07( 6.51%) + f 0.03( 3.00%) + 0.0000 0.0050 0.9258 -0.1060 -0.0030 + -0.0174 -0.0426 0.0454 0.0070 0.1709 + -0.0560 0.0000 -0.0001 0.0000 -0.1340 + -0.0500 -0.0002 0.0000 0.0000 0.0000 + 0.1081 0.1513 0.0863 0.0509 0.0000 + -0.0385 0.0565 0.0000 0.0000 0.1493 + -0.0549 + 344. (0.00050) RY ( 5) C 11 s( 2.59%)p17.53( 45.42%)d19.32( 50.06%) + f 0.74( 1.92%) + 0.0000 -0.0052 -0.0376 0.1564 0.0025 + -0.0037 -0.0563 -0.4207 -0.0149 0.0703 + 0.5185 0.0000 0.0000 0.0000 -0.6745 + -0.1797 -0.0002 0.0000 -0.0003 0.0001 + -0.0948 -0.0503 -0.0405 -0.0156 0.0000 + -0.0803 0.0601 0.0000 -0.0001 -0.0239 + -0.0926 + 345. (0.00042) RY ( 6) C 11 s( 0.00%)p 1.00( 0.21%)d99.99( 98.43%) + f 6.47( 1.36%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0002 0.0162 0.0388 -0.0184 -0.0002 + 0.0000 -0.1229 -0.0099 0.8907 -0.4192 + -0.0001 -0.0001 0.0000 0.0000 0.0320 + 0.0000 0.0000 -0.0107 0.1117 0.0000 + 0.0000 + 346. (0.00030) RY ( 7) C 11 s( 8.91%)p 3.33( 29.70%)d 5.01( 44.67%) + f 1.88( 16.72%) + 0.0000 0.0003 -0.0343 0.2958 -0.0225 + 0.0042 0.0289 0.1209 0.0056 0.1364 + -0.5127 0.0000 0.0000 0.0001 -0.2375 + -0.5769 0.0000 0.0000 0.0000 0.0000 + 0.0033 0.0971 -0.1989 -0.0921 0.0000 + 0.0096 0.1623 0.0000 0.0000 -0.2847 + 0.2442 + 347. (0.00027) RY ( 8) C 11 s( 3.92%)p 1.39( 5.46%)d22.22( 87.07%) + f 0.91( 3.55%) + 0.0000 0.0146 0.1918 0.0404 -0.0237 + 0.0140 -0.1322 -0.0909 0.0154 0.0899 + -0.1426 0.0000 -0.0001 -0.0001 0.1164 + 0.0119 0.0009 -0.0002 0.0001 0.0004 + -0.6830 -0.6229 0.0504 -0.0005 0.0001 + -0.1236 -0.0466 -0.0003 0.0001 -0.1342 + 0.0046 + 348. (0.00024) RY ( 9) C 11 s( 0.00%)p 1.00( 2.11%)d41.04( 86.61%) + f 5.35( 11.28%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0002 0.0000 0.0000 0.0001 + -0.0003 -0.0089 0.0825 0.1192 0.0003 + 0.0001 -0.8048 0.2341 -0.2427 -0.3234 + -0.0007 -0.0007 0.0000 -0.0001 -0.0776 + -0.0002 -0.0001 0.3116 -0.0984 -0.0001 + -0.0001 + 349. (0.00013) RY (10) C 11 s( 3.26%)p12.08( 39.40%)d 1.80( 5.87%) + f15.78( 51.47%) + 0.0000 -0.0078 -0.1143 0.1354 0.0342 + -0.0090 -0.0315 -0.3862 -0.0041 0.0046 + -0.4937 0.0000 0.0000 -0.0001 -0.0318 + -0.0387 0.0000 -0.0001 0.0001 0.0001 + 0.1881 -0.1433 0.0153 -0.0040 0.0000 + -0.1101 0.0008 -0.0001 0.0000 0.4538 + -0.5446 + 350. (0.00009) RY (11) C 11 s( 0.00%)p 1.00( 16.80%)d 4.20( 70.62%) + f 0.75( 12.58%) + 351. (0.00007) RY (12) C 11 s( 54.94%)p 0.13( 6.91%)d 0.45( 24.99%) + f 0.24( 13.16%) + 352. (0.00004) RY (13) C 11 s( 0.81%)p51.59( 41.64%)d63.27( 51.07%) + f 8.03( 6.48%) + 353. (0.00003) RY (14) C 11 s( 8.99%)p 1.75( 15.78%)d 4.31( 38.77%) + f 4.05( 36.45%) + 354. (0.00002) RY (15) C 11 s( 0.00%)p 1.00( 0.62%)d99.99( 98.34%) + f 1.68( 1.04%) + 355. (0.00001) RY (16) C 11 s( 5.51%)p 3.78( 20.83%)d11.58( 63.82%) + f 1.78( 9.84%) + 356. (0.00001) RY (17) C 11 s( 1.56%)p 2.48( 3.87%)d19.13( 29.85%) + f41.49( 64.72%) + 357. (0.00000) RY (18) C 11 s( 21.30%)p 0.13( 2.72%)d 3.14( 66.83%) + f 0.43( 9.14%) + 358. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 33.17%)d 0.38( 12.74%) + f 1.63( 54.09%) + 359. (0.00000) RY (20) C 11 s( 1.25%)p 0.81( 1.01%)d24.77( 30.93%) + f53.49( 66.81%) + 360. (0.00000) RY (21) C 11 s( 4.88%)p 0.08( 0.37%)d 3.68( 17.97%) + f15.74( 76.77%) + 361. (0.00000) RY (22) C 11 s( 0.00%)p 1.00( 0.67%)d 6.26( 4.17%) + f99.99( 95.17%) + 362. (0.00000) RY (23) C 11 s( 28.76%)p 0.03( 0.94%)d 1.55( 44.56%) + f 0.89( 25.74%) + 363. (0.00000) RY (24) C 11 s( 0.00%)p 1.00( 54.49%)d 0.13( 7.12%) + f 0.70( 38.39%) + 364. (0.00000) RY (25) C 11 s( 0.00%)p 1.00( 0.22%)d66.93( 14.66%) + f99.99( 85.12%) + 365. (0.00000) RY (26) C 11 s( 62.24%)p 0.00( 0.11%)d 0.40( 24.88%) + f 0.21( 12.76%) + 366. (0.00035) RY ( 1) H 12 s( 95.30%)p 0.05( 4.70%) + -0.0001 0.9762 0.0028 0.1284 -0.0637 + 0.1625 + 367. (0.00011) RY ( 2) H 12 s( 0.00%)p 1.00(100.00%) + 0.0030 0.0018 0.0037 0.4177 0.9084 + 0.0153 + 368. (0.00005) RY ( 3) H 12 s( 9.29%)p 9.77( 90.71%) + 369. (0.00002) RY ( 4) H 12 s( 43.47%)p 1.30( 56.53%) + 370. (0.00001) RY ( 5) H 12 s( 52.03%)p 0.92( 47.97%) + 371. (0.00035) RY ( 1) H 13 s( 95.30%)p 0.05( 4.70%) + -0.0001 0.9762 0.0028 0.1285 -0.0637 + -0.1624 + 372. (0.00011) RY ( 2) H 13 s( 0.00%)p 1.00(100.00%) + 0.0030 0.0017 0.0037 0.4176 0.9085 + -0.0153 + 373. (0.00005) RY ( 3) H 13 s( 9.28%)p 9.77( 90.72%) + 374. (0.00002) RY ( 4) H 13 s( 43.48%)p 1.30( 56.52%) + 375. (0.00001) RY ( 5) H 13 s( 52.02%)p 0.92( 47.98%) + 376. (0.00054) RY ( 1) H 14 s( 95.97%)p 0.04( 4.03%) + -0.0008 0.9797 0.0031 0.0638 -0.0844 + -0.1705 + 377. (0.00012) RY ( 2) H 14 s( 1.58%)p62.13( 98.42%) + 0.0001 -0.0566 0.1124 0.9880 -0.0522 + 0.0724 + 378. (0.00006) RY ( 3) H 14 s( 17.25%)p 4.80( 82.75%) + 379. (0.00002) RY ( 4) H 14 s( 39.85%)p 1.51( 60.15%) + 380. (0.00000) RY ( 5) H 14 s( 45.44%)p 1.20( 54.56%) + 381. (0.00054) RY ( 1) H 15 s( 95.97%)p 0.04( 4.03%) + -0.0008 0.9796 0.0031 0.0638 -0.0844 + 0.1705 + 382. (0.00012) RY ( 2) H 15 s( 1.58%)p62.14( 98.42%) + 0.0001 -0.0566 0.1124 0.9880 -0.0522 + -0.0723 + 383. (0.00006) RY ( 3) H 15 s( 17.25%)p 4.80( 82.75%) + 384. (0.00002) RY ( 4) H 15 s( 39.85%)p 1.51( 60.15%) + 385. (0.00000) RY ( 5) H 15 s( 45.44%)p 1.20( 54.56%) + 386. (0.00082) RY ( 1) H 16 s( 99.77%)p 0.00( 0.23%) + 0.0015 0.9988 0.0022 0.0474 0.0091 + 0.0000 + 387. (0.00012) RY ( 2) H 16 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 388. (0.00010) RY ( 3) H 16 s( 85.98%)p 0.16( 14.02%) + -0.0035 0.0068 0.9272 -0.2416 0.2861 + 0.0000 + 389. (0.00007) RY ( 4) H 16 s( 11.01%)p 8.09( 88.99%) + 390. (0.00001) RY ( 5) H 16 s( 3.33%)p29.04( 96.67%) + 391. (0.00054) RY ( 1) H 17 s( 99.24%)p 0.01( 0.76%) + 0.0008 0.9962 0.0032 0.0800 0.0348 + 0.0000 + 392. (0.00011) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 1.0000 + 393. (0.00010) RY ( 3) H 17 s( 97.73%)p 0.02( 2.27%) + -0.0034 -0.0081 0.9886 0.1072 -0.1058 + -0.0001 + 394. (0.00007) RY ( 4) H 17 s( 0.72%)p99.99( 99.28%) + 395. (0.00001) RY ( 5) H 17 s( 2.39%)p40.84( 97.61%) + 396. (0.00062) RY ( 1) H 18 s( 99.53%)p 0.00( 0.47%) + 0.0013 0.9977 0.0025 0.0471 -0.0496 + 0.0000 + 397. (0.00010) RY ( 2) H 18 s( 97.87%)p 0.02( 2.13%) + -0.0035 -0.0042 0.9893 -0.0876 -0.1169 + 0.0004 + 398. (0.00010) RY ( 3) H 18 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0004 -0.0001 0.0000 + -1.0000 + 399. (0.00005) RY ( 4) H 18 s( 0.54%)p99.99( 99.46%) + 400. (0.00001) RY ( 5) H 18 s( 2.15%)p45.58( 97.85%) + + + 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 + =============================================================================== + 25. LP ( 1) O 1 -- -- 90.0 49.5 -- -- -- -- + 26. LP ( 2) O 1 -- -- 90.0 141.4 -- -- -- -- + 28. LP ( 2)Br 8 -- -- 90.0 277.9 -- -- -- -- + 29. LP ( 3)Br 8 -- -- 1.2 7.0 -- -- -- -- + 31. BD ( 2) O 1- C 2 90.0 231.2 1.1 230.9 88.9 177.5 53.0 87.5 + 32. BD ( 1) C 2- C 3 90.0 285.2 90.0 290.4 5.2 90.0 103.8 1.4 + 33. BD ( 1) C 2- C 11 90.0 178.1 90.0 172.1 6.0 90.0 2.5 4.4 + 34. BD ( 1) C 3- C 4 90.0 211.6 90.0 214.8 3.2 90.0 28.1 3.5 + 37. BD ( 1) C 4- C 5 90.0 136.2 90.0 139.4 3.2 90.0 312.0 4.3 + 40. BD ( 1) C 5- C 6 90.0 188.2 90.0 190.6 2.4 90.0 6.7 1.5 + 41. BD ( 1) C 5- C 11 90.0 68.0 90.0 70.0 1.9 90.0 246.3 1.8 + 42. BD ( 2) C 5- C 11 90.0 68.0 178.9 90.3 89.0 0.8 236.8 89.3 + 43. BD ( 1) C 6- C 7 90.0 126.0 90.0 128.2 2.2 90.0 303.9 2.1 + 44. BD ( 2) C 6- C 7 90.0 126.0 179.0 106.0 89.1 1.0 325.7 89.0 + 47. BD ( 1) C 7- C 9 90.0 68.4 90.0 70.3 1.9 90.0 246.2 2.1 + 48. BD ( 1) C 9- C 10 90.0 7.6 90.0 8.9 1.3 90.0 186.3 1.3 + 49. BD ( 2) C 9- C 10 90.0 7.6 179.1 343.8 89.2 1.0 203.9 89.0 + 51. BD ( 1) C 10- C 11 90.0 306.3 90.0 307.9 1.5 90.0 123.7 2.7 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 25. LP ( 1) O 1 55. BD*( 1) C 2- C 3 2.10 1.05 0.042 + 25. LP ( 1) O 1 56. BD*( 1) C 2- C 11 2.72 1.13 0.049 + 25. LP ( 1) O 1 78. RY ( 3) O 1 0.50 1.98 0.028 + 25. LP ( 1) O 1 83. RY ( 8) O 1 0.62 3.83 0.044 + 25. LP ( 1) O 1 102. RY ( 1) C 2 14.92 1.92 0.151 + 26. LP ( 2) O 1 55. BD*( 1) C 2- C 3 32.04 0.75 0.138 + 26. LP ( 2) O 1 56. BD*( 1) C 2- C 11 30.26 0.82 0.141 + 26. LP ( 2) O 1 57. BD*( 1) C 3- C 4 0.67 0.75 0.020 + 26. LP ( 2) O 1 103. RY ( 2) C 2 1.69 2.76 0.061 + 26. LP ( 2) O 1 106. RY ( 5) C 2 1.09 3.23 0.053 + 27. LP ( 1)Br 8 66. BD*( 1) C 6- C 7 1.56 1.36 0.041 + 27. LP ( 1)Br 8 70. BD*( 1) C 7- C 9 1.56 1.34 0.041 + 27. LP ( 1)Br 8 232. RY ( 1) C 7 1.15 2.14 0.044 + 28. LP ( 2)Br 8 63. BD*( 1) C 5- C 6 0.69 1.00 0.023 + 28. LP ( 2)Br 8 66. BD*( 1) C 6- C 7 4.68 0.97 0.060 + 28. LP ( 2)Br 8 70. BD*( 1) C 7- C 9 4.69 0.96 0.060 + 28. LP ( 2)Br 8 71. BD*( 1) C 9- C 10 0.67 1.00 0.023 + 28. LP ( 2)Br 8 233. RY ( 2) C 7 1.03 1.49 0.035 + 29. LP ( 3)Br 8 67. BD*( 2) C 6- C 7 16.89 0.42 0.075 + 29. LP ( 3)Br 8 234. RY ( 3) C 7 1.14 1.38 0.035 + 30. BD ( 1) O 1- C 2 64. BD*( 1) C 5- C 11 0.73 1.63 0.031 + 30. BD ( 1) O 1- C 2 340. RY ( 1) C 11 0.56 2.45 0.033 + 31. BD ( 2) O 1- C 2 58. BD*( 1) C 3- H 12 1.02 0.90 0.027 + 31. BD ( 2) O 1- C 2 59. BD*( 1) C 3- H 13 1.02 0.90 0.027 + 31. BD ( 2) O 1- C 2 65. BD*( 2) C 5- C 11 5.31 0.54 0.048 + 31. BD ( 2) O 1- C 2 342. RY ( 3) C 11 0.57 1.18 0.023 + 32. BD ( 1) C 2- C 3 60. BD*( 1) C 4- C 5 1.03 1.09 0.030 + 32. BD ( 1) C 2- C 3 61. BD*( 1) C 4- H 14 0.56 1.07 0.022 + 32. BD ( 1) C 2- C 3 62. BD*( 1) C 4- H 15 0.55 1.07 0.022 + 32. BD ( 1) C 2- C 3 63. BD*( 1) C 5- C 6 0.62 1.26 0.025 + 32. BD ( 1) C 2- C 3 74. BD*( 1) C 10- C 11 4.18 1.26 0.065 + 32. BD ( 1) C 2- C 3 76. RY ( 1) O 1 1.24 1.60 0.040 + 32. BD ( 1) C 2- C 3 340. RY ( 1) C 11 0.70 2.08 0.034 + 32. BD ( 1) C 2- C 3 341. RY ( 2) C 11 0.74 2.32 0.037 + 33. BD ( 1) C 2- C 11 60. BD*( 1) C 4- C 5 0.56 1.11 0.022 + 33. BD ( 1) C 2- C 11 63. BD*( 1) C 5- C 6 4.37 1.28 0.067 + 33. BD ( 1) C 2- C 11 64. BD*( 1) C 5- C 11 0.66 1.28 0.026 + 33. BD ( 1) C 2- C 11 71. BD*( 1) C 9- C 10 2.17 1.29 0.047 + 33. BD ( 1) C 2- C 11 74. BD*( 1) C 10- C 11 0.61 1.28 0.025 + 33. BD ( 1) C 2- C 11 76. RY ( 1) O 1 1.18 1.62 0.039 + 33. BD ( 1) C 2- C 11 128. RY ( 1) C 3 0.61 1.75 0.029 + 33. BD ( 1) C 2- C 11 180. RY ( 1) C 5 1.89 2.42 0.061 + 33. BD ( 1) C 2- C 11 314. RY ( 1) C 10 1.85 2.38 0.059 + 34. BD ( 1) C 3- C 4 53. BD*( 1) O 1- C 2 3.59 1.33 0.062 + 34. BD ( 1) C 3- C 4 63. BD*( 1) C 5- C 6 4.69 1.24 0.068 + 34. BD ( 1) C 3- C 4 64. BD*( 1) C 5- C 11 0.52 1.24 0.023 + 34. BD ( 1) C 3- C 4 181. RY ( 2) C 5 0.99 2.03 0.040 + 35. BD ( 1) C 3- H 12 54. BD*( 2) O 1- C 2 6.63 0.66 0.059 + 35. BD ( 1) C 3- H 12 56. BD*( 1) C 2- C 11 1.25 1.05 0.032 + 35. BD ( 1) C 3- H 12 60. BD*( 1) C 4- C 5 0.67 1.02 0.023 + 35. BD ( 1) C 3- H 12 61. BD*( 1) C 4- H 14 0.80 1.00 0.025 + 35. BD ( 1) C 3- H 12 62. BD*( 1) C 4- H 15 1.06 1.00 0.029 + 36. BD ( 1) C 3- H 13 54. BD*( 2) O 1- C 2 6.63 0.66 0.059 + 36. BD ( 1) C 3- H 13 56. BD*( 1) C 2- C 11 1.25 1.05 0.032 + 36. BD ( 1) C 3- H 13 60. BD*( 1) C 4- C 5 0.67 1.02 0.023 + 36. BD ( 1) C 3- H 13 61. BD*( 1) C 4- H 14 1.06 1.00 0.029 + 36. BD ( 1) C 3- H 13 62. BD*( 1) C 4- H 15 0.80 1.00 0.025 + 37. BD ( 1) C 4- C 5 55. BD*( 1) C 2- C 3 1.28 1.05 0.033 + 37. BD ( 1) C 4- C 5 56. BD*( 1) C 2- C 11 0.81 1.12 0.027 + 37. BD ( 1) C 4- C 5 58. BD*( 1) C 3- H 12 0.53 1.07 0.021 + 37. BD ( 1) C 4- C 5 59. BD*( 1) C 3- H 13 0.53 1.07 0.021 + 37. BD ( 1) C 4- C 5 63. BD*( 1) C 5- C 6 0.50 1.26 0.022 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 6- C 7 2.47 1.24 0.049 + 37. BD ( 1) C 4- C 5 68. BD*( 1) C 6- H 16 0.50 1.10 0.021 + 37. BD ( 1) C 4- C 5 74. BD*( 1) C 10- C 11 4.44 1.26 0.067 + 37. BD ( 1) C 4- C 5 206. RY ( 1) C 6 0.68 2.03 0.033 + 37. BD ( 1) C 4- C 5 207. RY ( 2) C 6 0.50 1.92 0.028 + 37. BD ( 1) C 4- C 5 340. RY ( 1) C 11 0.72 2.08 0.034 + 37. BD ( 1) C 4- C 5 341. RY ( 2) C 11 0.77 2.32 0.038 + 38. BD ( 1) C 4- H 14 55. BD*( 1) C 2- C 3 0.59 0.98 0.021 + 38. BD ( 1) C 4- H 14 58. BD*( 1) C 3- H 12 0.80 1.00 0.025 + 38. BD ( 1) C 4- H 14 59. BD*( 1) C 3- H 13 0.98 1.00 0.028 + 38. BD ( 1) C 4- H 14 64. BD*( 1) C 5- C 11 1.52 1.19 0.038 + 38. BD ( 1) C 4- H 14 65. BD*( 2) C 5- C 11 5.23 0.64 0.052 + 38. BD ( 1) C 4- H 14 182. RY ( 3) C 5 0.58 1.50 0.026 + 39. BD ( 1) C 4- H 15 55. BD*( 1) C 2- C 3 0.59 0.98 0.021 + 39. BD ( 1) C 4- H 15 58. BD*( 1) C 3- H 12 0.98 1.00 0.028 + 39. BD ( 1) C 4- H 15 59. BD*( 1) C 3- H 13 0.80 1.00 0.025 + 39. BD ( 1) C 4- H 15 64. BD*( 1) C 5- C 11 1.52 1.19 0.038 + 39. BD ( 1) C 4- H 15 65. BD*( 2) C 5- C 11 5.23 0.64 0.052 + 39. BD ( 1) C 4- H 15 182. RY ( 3) C 5 0.58 1.50 0.026 + 40. BD ( 1) C 5- C 6 56. BD*( 1) C 2- C 11 2.32 1.19 0.047 + 40. BD ( 1) C 5- C 6 57. BD*( 1) C 3- C 4 0.67 1.11 0.024 + 40. BD ( 1) C 5- C 6 60. BD*( 1) C 4- C 5 0.56 1.15 0.023 + 40. BD ( 1) C 5- C 6 64. BD*( 1) C 5- C 11 1.30 1.33 0.037 + 40. BD ( 1) C 5- C 6 66. BD*( 1) C 6- C 7 1.80 1.30 0.043 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 6- H 16 0.71 1.17 0.026 + 40. BD ( 1) C 5- C 6 69. BD*( 1) C 7-Br 8 5.41 0.87 0.061 + 40. BD ( 1) C 5- C 6 154. RY ( 1) C 4 0.72 2.14 0.035 + 40. BD ( 1) C 5- C 6 232. RY ( 1) C 7 0.74 2.08 0.035 + 40. BD ( 1) C 5- C 6 233. RY ( 2) C 7 0.50 1.82 0.027 + 40. BD ( 1) C 5- C 6 340. RY ( 1) C 11 0.62 2.15 0.033 + 40. BD ( 1) C 5- C 6 341. RY ( 2) C 11 1.21 2.39 0.048 + 41. BD ( 1) C 5- C 11 53. BD*( 1) O 1- C 2 2.71 1.40 0.055 + 41. BD ( 1) C 5- C 11 56. BD*( 1) C 2- C 11 0.57 1.18 0.023 + 41. BD ( 1) C 5- C 11 63. BD*( 1) C 5- C 6 1.33 1.31 0.037 + 41. BD ( 1) C 5- C 11 68. BD*( 1) C 6- H 16 3.21 1.15 0.054 + 41. BD ( 1) C 5- C 11 74. BD*( 1) C 10- C 11 2.14 1.31 0.047 + 41. BD ( 1) C 5- C 11 75. BD*( 1) C 10- H 18 2.66 1.18 0.050 + 41. BD ( 1) C 5- C 11 154. RY ( 1) C 4 0.80 2.12 0.037 + 41. BD ( 1) C 5- C 11 207. RY ( 2) C 6 1.53 1.97 0.049 + 41. BD ( 1) C 5- C 11 314. RY ( 1) C 10 0.79 2.41 0.039 + 41. BD ( 1) C 5- C 11 315. RY ( 2) C 10 0.66 2.07 0.033 + 42. BD ( 2) C 5- C 11 54. BD*( 2) O 1- C 2 31.10 0.41 0.101 + 42. BD ( 2) C 5- C 11 61. BD*( 1) C 4- H 14 3.85 0.75 0.048 + 42. BD ( 2) C 5- C 11 62. BD*( 1) C 4- H 15 3.85 0.75 0.048 + 42. BD ( 2) C 5- C 11 67. BD*( 2) C 6- C 7 31.44 0.37 0.096 + 42. BD ( 2) C 5- C 11 72. BD*( 2) C 9- C 10 35.29 0.39 0.105 + 42. BD ( 2) C 5- C 11 105. RY ( 4) C 2 0.64 2.64 0.037 + 42. BD ( 2) C 5- C 11 208. RY ( 3) C 6 1.17 0.92 0.029 + 42. BD ( 2) C 5- C 11 316. RY ( 3) C 10 2.11 0.98 0.041 + 43. BD ( 1) C 6- C 7 60. BD*( 1) C 4- C 5 4.32 1.18 0.064 + 43. BD ( 1) C 6- C 7 63. BD*( 1) C 5- C 6 1.69 1.35 0.043 + 43. BD ( 1) C 6- C 7 68. BD*( 1) C 6- H 16 0.86 1.19 0.029 + 43. BD ( 1) C 6- C 7 70. BD*( 1) C 7- C 9 1.06 1.31 0.033 + 43. BD ( 1) C 6- C 7 73. BD*( 1) C 9- H 17 2.48 1.20 0.049 + 43. BD ( 1) C 6- C 7 180. RY ( 1) C 5 1.99 2.49 0.063 + 43. BD ( 1) C 6- C 7 288. RY ( 1) C 9 1.62 2.17 0.053 + 44. BD ( 2) C 6- C 7 65. BD*( 2) C 5- C 11 35.94 0.42 0.109 + 44. BD ( 2) C 6- C 7 72. BD*( 2) C 9- C 10 28.10 0.41 0.096 + 44. BD ( 2) C 6- C 7 182. RY ( 3) C 5 0.52 1.27 0.023 + 44. BD ( 2) C 6- C 7 258. RY ( 1)Br 8 2.27 1.09 0.044 + 44. BD ( 2) C 6- C 7 290. RY ( 3) C 9 2.56 1.02 0.046 + 45. BD ( 1) C 6- H 16 64. BD*( 1) C 5- C 11 4.85 1.21 0.068 + 45. BD ( 1) C 6- H 16 69. BD*( 1) C 7-Br 8 0.70 0.75 0.020 + 45. BD ( 1) C 6- H 16 70. BD*( 1) C 7- C 9 5.14 1.17 0.069 + 45. BD ( 1) C 6- H 16 180. RY ( 1) C 5 1.86 2.35 0.059 + 45. BD ( 1) C 6- H 16 185. RY ( 6) C 5 0.59 4.17 0.044 + 45. BD ( 1) C 6- H 16 232. RY ( 1) C 7 1.29 1.96 0.045 + 46. BD ( 1) C 7-Br 8 63. BD*( 1) C 5- C 6 3.61 1.27 0.060 + 46. BD ( 1) C 7-Br 8 68. BD*( 1) C 6- H 16 0.79 1.11 0.026 + 46. BD ( 1) C 7-Br 8 71. BD*( 1) C 9- C 10 3.48 1.28 0.060 + 46. BD ( 1) C 7-Br 8 73. BD*( 1) C 9- H 17 0.76 1.12 0.026 + 46. BD ( 1) C 7-Br 8 206. RY ( 1) C 6 1.43 2.04 0.048 + 46. BD ( 1) C 7-Br 8 288. RY ( 1) C 9 1.28 2.10 0.046 + 47. BD ( 1) C 7- C 9 66. BD*( 1) C 6- C 7 1.08 1.32 0.034 + 47. BD ( 1) C 7- C 9 68. BD*( 1) C 6- H 16 2.73 1.19 0.051 + 47. BD ( 1) C 7- C 9 71. BD*( 1) C 9- C 10 1.22 1.35 0.036 + 47. BD ( 1) C 7- C 9 73. BD*( 1) C 9- H 17 0.69 1.20 0.026 + 47. BD ( 1) C 7- C 9 75. BD*( 1) C 10- H 18 2.42 1.21 0.048 + 47. BD ( 1) C 7- C 9 206. RY ( 1) C 6 1.86 2.11 0.056 + 47. BD ( 1) C 7- C 9 314. RY ( 1) C 10 1.18 2.44 0.048 + 47. BD ( 1) C 7- C 9 315. RY ( 2) C 10 0.51 2.10 0.029 + 48. BD ( 1) C 9- C 10 56. BD*( 1) C 2- C 11 3.96 1.19 0.061 + 48. BD ( 1) C 9- C 10 69. BD*( 1) C 7-Br 8 5.18 0.87 0.060 + 48. BD ( 1) C 9- C 10 70. BD*( 1) C 7- C 9 1.61 1.29 0.041 + 48. BD ( 1) C 9- C 10 73. BD*( 1) C 9- H 17 0.62 1.18 0.024 + 48. BD ( 1) C 9- C 10 74. BD*( 1) C 10- C 11 1.32 1.33 0.037 + 48. BD ( 1) C 9- C 10 75. BD*( 1) C 10- H 18 0.53 1.19 0.022 + 48. BD ( 1) C 9- C 10 232. RY ( 1) C 7 1.01 2.08 0.041 + 48. BD ( 1) C 9- C 10 340. RY ( 1) C 11 2.07 2.14 0.060 + 49. BD ( 2) C 9- C 10 65. BD*( 2) C 5- C 11 30.65 0.40 0.099 + 49. BD ( 2) C 9- C 10 67. BD*( 2) C 6- C 7 39.54 0.37 0.108 + 49. BD ( 2) C 9- C 10 234. RY ( 3) C 7 0.74 1.34 0.028 + 49. BD ( 2) C 9- C 10 342. RY ( 3) C 11 0.68 1.04 0.024 + 50. BD ( 1) C 9- H 17 66. BD*( 1) C 6- C 7 5.26 1.18 0.070 + 50. BD ( 1) C 9- H 17 69. BD*( 1) C 7-Br 8 0.71 0.75 0.021 + 50. BD ( 1) C 9- H 17 74. BD*( 1) C 10- C 11 3.87 1.21 0.061 + 50. BD ( 1) C 9- H 17 75. BD*( 1) C 10- H 18 0.74 1.07 0.025 + 50. BD ( 1) C 9- H 17 232. RY ( 1) C 7 1.35 1.96 0.046 + 50. BD ( 1) C 9- H 17 314. RY ( 1) C 10 1.58 2.30 0.054 + 51. BD ( 1) C 10- C 11 55. BD*( 1) C 2- C 3 1.08 1.11 0.031 + 51. BD ( 1) C 10- C 11 56. BD*( 1) C 2- C 11 1.14 1.18 0.033 + 51. BD ( 1) C 10- C 11 60. BD*( 1) C 4- C 5 2.75 1.15 0.050 + 51. BD ( 1) C 10- C 11 64. BD*( 1) C 5- C 11 2.08 1.32 0.047 + 51. BD ( 1) C 10- C 11 71. BD*( 1) C 9- C 10 1.08 1.33 0.034 + 51. BD ( 1) C 10- C 11 73. BD*( 1) C 9- H 17 2.72 1.17 0.050 + 51. BD ( 1) C 10- C 11 75. BD*( 1) C 10- H 18 0.52 1.19 0.022 + 51. BD ( 1) C 10- C 11 104. RY ( 3) C 2 0.80 3.63 0.048 + 51. BD ( 1) C 10- C 11 180. RY ( 1) C 5 0.96 2.46 0.043 + 51. BD ( 1) C 10- C 11 181. RY ( 2) C 5 0.72 2.11 0.035 + 51. BD ( 1) C 10- C 11 288. RY ( 1) C 9 0.51 2.15 0.030 + 51. BD ( 1) C 10- C 11 289. RY ( 2) C 9 1.33 1.96 0.046 + 52. BD ( 1) C 10- H 18 64. BD*( 1) C 5- C 11 5.33 1.20 0.072 + 52. BD ( 1) C 10- H 18 70. BD*( 1) C 7- C 9 4.57 1.17 0.065 + 52. BD ( 1) C 10- H 18 73. BD*( 1) C 9- H 17 0.83 1.05 0.026 + 52. BD ( 1) C 10- H 18 288. RY ( 1) C 9 1.03 2.03 0.041 + 52. BD ( 1) C 10- H 18 340. RY ( 1) C 11 1.83 2.02 0.054 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99999 -19.23977 + 2. CR ( 1) C 2 1.99999 -10.37823 + 3. CR ( 1) C 3 1.99999 -10.30043 + 4. CR ( 1) C 4 1.99999 -10.30983 + 5. CR ( 1) C 5 1.99999 -10.32249 + 6. CR ( 1) C 6 1.99999 -10.31380 + 7. CR ( 1) C 7 1.99999 -10.36594 + 8. CR ( 1)Br 8 2.00000 -468.42572 + 9. CR ( 2)Br 8 2.00000 -71.70139 + 10. CR ( 3)Br 8 1.99999 -14.52924 + 11. CR ( 4)Br 8 2.00000 -42.02385 + 12. CR ( 5)Br 8 2.00000 -21.10567 + 13. CR ( 6)Br 8 2.00000 -42.01668 + 14. CR ( 7)Br 8 2.00000 -21.09787 + 15. CR ( 8)Br 8 2.00000 -42.01685 + 16. CR ( 9)Br 8 2.00000 -21.09804 + 17. CR (10)Br 8 1.99999 -2.75101 + 18. CR (11)Br 8 1.99999 -2.75117 + 19. CR (12)Br 8 2.00000 -2.74196 + 20. CR (13)Br 8 1.99999 -2.75120 + 21. CR (14)Br 8 1.99999 -2.74519 + 22. CR ( 1) C 9 1.99999 -10.31283 + 23. CR ( 1) C 10 1.99999 -10.31476 + 24. CR ( 1) C 11 1.99999 -10.30296 + 25. LP ( 1) O 1 1.97823 -0.64566 102(v),56(v),55(v),83(g) + 78(g) + 26. LP ( 2) O 1 1.86706 -0.34087 55(v),56(v),103(v),106(v) + 57(r) + 27. LP ( 1)Br 8 1.99157 -0.76329 66(v),70(v),232(v) + 28. LP ( 2)Br 8 1.97221 -0.37806 70(v),66(v),233(v),63(r) + 71(r) + 29. LP ( 3)Br 8 1.93434 -0.37472 67(v),234(v) + 30. BD ( 1) O 1- C 2 1.99725 -1.01609 64(v),340(v) + 31. BD ( 2) O 1- C 2 1.98148 -0.46857 65(v),59(v),58(v),342(v) + 32. BD ( 1) C 2- C 3 1.98429 -0.63890 74(v),76(v),60(v),341(v) + 340(v),63(r),61(v),62(v) + 33. BD ( 1) C 2- C 11 1.97908 -0.66349 63(v),71(v),180(v),314(v) + 76(v),64(g),74(g),128(v) + 60(v) + 34. BD ( 1) C 3- C 4 1.98438 -0.62165 63(v),53(v),181(v),64(v) + 35. BD ( 1) C 3- H 12 1.97067 -0.57154 54(v),56(v),62(v),61(v) + 60(v) + 36. BD ( 1) C 3- H 13 1.97066 -0.57154 54(v),56(v),61(v),62(v) + 60(v) + 37. BD ( 1) C 4- C 5 1.97814 -0.64216 74(v),66(v),55(v),56(v) + 341(v),340(v),206(v),58(v) + 59(v),207(v),63(g),68(v) + 38. BD ( 1) C 4- H 14 1.97456 -0.57208 65(v),64(v),59(v),58(v) + 55(v),182(v) + 39. BD ( 1) C 4- H 15 1.97456 -0.57208 65(v),64(v),58(v),59(v) + 55(v),182(v) + 40. BD ( 1) C 5- C 6 1.97501 -0.70855 69(v),56(v),66(g),64(g) + 341(v),232(v),154(v),68(g) + 57(v),340(v),60(g),233(v) + 41. BD ( 1) C 5- C 11 1.97402 -0.69409 68(v),53(v),75(v),74(g) + 207(v),63(g),154(v),314(v) + 315(v),56(g) + 42. BD ( 2) C 5- C 11 1.62760 -0.32231 72(v),67(v),54(v),62(v) + 61(v),316(v),208(v),105(v) + 43. BD ( 1) C 6- C 7 1.98262 -0.72910 60(v),73(v),180(v),63(g) + 288(v),70(g),68(g) + 44. BD ( 2) C 6- C 7 1.68768 -0.34619 65(v),72(v),290(v),258(v) + 182(v) + 45. BD ( 1) C 6- H 16 1.97902 -0.59037 70(v),64(v),180(v),232(v) + 69(v),185(v) + 46. BD ( 1) C 7-Br 8 1.98345 -0.65139 63(v),71(v),206(v),288(v) + 68(v),73(v) + 47. BD ( 1) C 7- C 9 1.98427 -0.72647 68(v),75(v),206(v),71(g) + 314(v),66(g),73(g),315(v) + 48. BD ( 1) C 9- C 10 1.97620 -0.70568 69(v),56(v),340(v),70(g) + 74(g),232(v),73(g),75(g) + 49. BD ( 2) C 9- C 10 1.66781 -0.32815 67(v),65(v),234(v),342(v) + 50. BD ( 1) C 9- H 17 1.97931 -0.58802 66(v),74(v),314(v),232(v) + 75(v),69(v) + 51. BD ( 1) C 10- C 11 1.97961 -0.70190 60(v),73(v),64(g),289(v) + 56(g),55(v),71(g),180(v) + 104(v),181(v),75(g),288(v) + 52. BD ( 1) C 10- H 18 1.97870 -0.58444 64(v),70(v),340(v),288(v) + 73(v) + ------ non-Lewis ---------------------------------- + 53. BD*( 1) O 1- C 2 0.00927 0.70630 + 54. BD*( 2) O 1- C 2 0.13336 0.08903 + 55. BD*( 1) C 2- C 3 0.07440 0.40704 + 56. BD*( 1) C 2- C 11 0.07864 0.48231 + 57. BD*( 1) C 3- C 4 0.00572 0.40504 + 58. BD*( 1) C 3- H 12 0.00817 0.43282 + 59. BD*( 1) C 3- H 13 0.00817 0.43282 + 60. BD*( 1) C 4- C 5 0.02070 0.44624 + 61. BD*( 1) C 4- H 14 0.01336 0.42993 + 62. BD*( 1) C 4- H 15 0.01336 0.42993 + 63. BD*( 1) C 5- C 6 0.02158 0.61912 + 64. BD*( 1) C 5- C 11 0.02437 0.61849 + 65. BD*( 2) C 5- C 11 0.36004 0.06938 + 66. BD*( 1) C 6- C 7 0.02588 0.59416 + 67. BD*( 2) C 6- C 7 0.36291 0.04523 + 68. BD*( 1) C 6- H 16 0.01544 0.46034 + 69. BD*( 1) C 7-Br 8 0.02904 0.16038 + 70. BD*( 1) C 7- C 9 0.02773 0.58121 + 71. BD*( 1) C 9- C 10 0.01295 0.62526 + 72. BD*( 2) C 9- C 10 0.27769 0.06746 + 73. BD*( 1) C 9- H 17 0.01347 0.46948 + 74. BD*( 1) C 10- C 11 0.02014 0.61989 + 75. BD*( 1) C 10- H 18 0.01344 0.48386 + 76. RY ( 1) O 1 0.00296 0.95863 + 77. RY ( 2) O 1 0.00064 0.84399 + 78. RY ( 3) O 1 0.00029 1.33694 + 79. RY ( 4) O 1 0.00007 2.29304 + 80. RY ( 5) O 1 0.00005 1.74143 + 81. RY ( 6) O 1 0.00004 4.09145 + 82. RY ( 7) O 1 0.00002 2.01161 + 83. RY ( 8) O 1 0.00001 3.18134 + 84. RY ( 9) O 1 0.00000 2.87003 + 85. RY (10) O 1 0.00000 2.03925 + 86. RY (11) O 1 0.00000 4.16818 + 87. RY (12) O 1 0.00000 5.20459 + 88. RY (13) O 1 0.00000 6.89779 + 89. RY (14) O 1 0.00000 10.19158 + 90. RY (15) O 1 0.00000 5.08564 + 91. RY (16) O 1 0.00000 4.96638 + 92. RY (17) O 1 0.00000 6.12459 + 93. RY (18) O 1 0.00000 11.56845 + 94. RY (19) O 1 0.00000 6.53845 + 95. RY (20) O 1 0.00000 5.57249 + 96. RY (21) O 1 0.00000 5.46658 + 97. RY (22) O 1 0.00000 23.47908 + 98. RY (23) O 1 0.00000 5.12153 + 99. RY (24) O 1 0.00000 5.55396 + 100. RY (25) O 1 0.00000 11.48437 + 101. RY (26) O 1 0.00000 5.91564 + 102. RY ( 1) C 2 0.01420 1.27714 + 103. RY ( 2) C 2 0.00352 2.42098 + 104. RY ( 3) C 2 0.00139 2.93081 + 105. RY ( 4) C 2 0.00125 2.31937 + 106. RY ( 5) C 2 0.00085 2.88905 + 107. RY ( 6) C 2 0.00047 2.04810 + 108. RY ( 7) C 2 0.00016 2.36933 + 109. RY ( 8) C 2 0.00013 1.27302 + 110. RY ( 9) C 2 0.00012 3.36066 + 111. RY (10) C 2 0.00005 2.38321 + 112. RY (11) C 2 0.00005 3.91875 + 113. RY (12) C 2 0.00003 3.44915 + 114. RY (13) C 2 0.00002 2.66589 + 115. RY (14) C 2 0.00001 3.33040 + 116. RY (15) C 2 0.00001 2.55340 + 117. RY (16) C 2 0.00001 3.26749 + 118. RY (17) C 2 0.00000 2.66895 + 119. RY (18) C 2 0.00000 3.35974 + 120. RY (19) C 2 0.00000 9.65394 + 121. RY (20) C 2 0.00000 1.79199 + 122. RY (21) C 2 0.00000 3.26283 + 123. RY (22) C 2 0.00000 3.24912 + 124. RY (23) C 2 0.00000 7.69485 + 125. RY (24) C 2 0.00000 3.42879 + 126. RY (25) C 2 0.00000 3.26039 + 127. RY (26) C 2 0.00000 5.21747 + 128. RY ( 1) C 3 0.00172 1.09113 + 129. RY ( 2) C 3 0.00120 1.23555 + 130. RY ( 3) C 3 0.00112 1.56934 + 131. RY ( 4) C 3 0.00034 1.37962 + 132. RY ( 5) C 3 0.00031 1.81867 + 133. RY ( 6) C 3 0.00018 1.92005 + 134. RY ( 7) C 3 0.00014 2.57170 + 135. RY ( 8) C 3 0.00011 3.20323 + 136. RY ( 9) C 3 0.00006 2.33799 + 137. RY (10) C 3 0.00004 2.34560 + 138. RY (11) C 3 0.00002 2.33937 + 139. RY (12) C 3 0.00001 3.10630 + 140. RY (13) C 3 0.00001 2.76297 + 141. RY (14) C 3 0.00000 2.24454 + 142. RY (15) C 3 0.00000 3.94205 + 143. RY (16) C 3 0.00000 3.04988 + 144. RY (17) C 3 0.00000 15.75438 + 145. RY (18) C 3 0.00000 1.97431 + 146. RY (19) C 3 0.00000 3.42942 + 147. RY (20) C 3 0.00000 3.21423 + 148. RY (21) C 3 0.00000 5.54201 + 149. RY (22) C 3 0.00000 3.27236 + 150. RY (23) C 3 0.00000 3.91712 + 151. RY (24) C 3 0.00000 3.58889 + 152. RY (25) C 3 0.00000 3.48554 + 153. RY (26) C 3 0.00000 3.59667 + 154. RY ( 1) C 4 0.00196 1.43072 + 155. RY ( 2) C 4 0.00109 1.26887 + 156. RY ( 3) C 4 0.00054 1.55950 + 157. RY ( 4) C 4 0.00041 1.94704 + 158. RY ( 5) C 4 0.00027 2.06944 + 159. RY ( 6) C 4 0.00016 2.16258 + 160. RY ( 7) C 4 0.00008 2.27817 + 161. RY ( 8) C 4 0.00008 1.79253 + 162. RY ( 9) C 4 0.00006 2.91956 + 163. RY (10) C 4 0.00002 2.49985 + 164. RY (11) C 4 0.00002 2.71236 + 165. RY (12) C 4 0.00001 2.59094 + 166. RY (13) C 4 0.00001 3.22966 + 167. RY (14) C 4 0.00001 2.58089 + 168. RY (15) C 4 0.00000 2.80997 + 169. RY (16) C 4 0.00000 3.98024 + 170. RY (17) C 4 0.00000 1.86299 + 171. RY (18) C 4 0.00000 3.12329 + 172. RY (19) C 4 0.00000 3.89393 + 173. RY (20) C 4 0.00000 15.54570 + 174. RY (21) C 4 0.00000 3.77523 + 175. RY (22) C 4 0.00000 3.24567 + 176. RY (23) C 4 0.00000 5.77775 + 177. RY (24) C 4 0.00000 3.57504 + 178. RY (25) C 4 0.00000 3.49249 + 179. RY (26) C 4 0.00000 3.09333 + 180. RY ( 1) C 5 0.00469 1.76128 + 181. RY ( 2) C 5 0.00230 1.41073 + 182. RY ( 3) C 5 0.00131 0.92608 + 183. RY ( 4) C 5 0.00061 1.73917 + 184. RY ( 5) C 5 0.00052 2.76429 + 185. RY ( 6) C 5 0.00042 3.57693 + 186. RY ( 7) C 5 0.00031 2.91779 + 187. RY ( 8) C 5 0.00025 2.63115 + 188. RY ( 9) C 5 0.00013 3.06353 + 189. RY (10) C 5 0.00009 1.94988 + 190. RY (11) C 5 0.00007 2.48100 + 191. RY (12) C 5 0.00006 3.40939 + 192. RY (13) C 5 0.00004 3.83768 + 193. RY (14) C 5 0.00002 2.75222 + 194. RY (15) C 5 0.00001 2.59663 + 195. RY (16) C 5 0.00001 3.17938 + 196. RY (17) C 5 0.00001 2.66751 + 197. RY (18) C 5 0.00000 3.63727 + 198. RY (19) C 5 0.00000 3.43684 + 199. RY (20) C 5 0.00000 3.86837 + 200. RY (21) C 5 0.00000 3.37900 + 201. RY (22) C 5 0.00000 3.28851 + 202. RY (23) C 5 0.00000 3.22061 + 203. RY (24) C 5 0.00000 3.29480 + 204. RY (25) C 5 0.00000 20.03957 + 205. RY (26) C 5 0.00000 1.79611 + 206. RY ( 1) C 6 0.00484 1.38422 + 207. RY ( 2) C 6 0.00247 1.27614 + 208. RY ( 3) C 6 0.00133 0.59510 + 209. RY ( 4) C 6 0.00091 1.91733 + 210. RY ( 5) C 6 0.00035 1.90389 + 211. RY ( 6) C 6 0.00030 2.85548 + 212. RY ( 7) C 6 0.00023 2.44047 + 213. RY ( 8) C 6 0.00016 1.85010 + 214. RY ( 9) C 6 0.00011 1.98509 + 215. RY (10) C 6 0.00004 3.45482 + 216. RY (11) C 6 0.00003 1.53653 + 217. RY (12) C 6 0.00003 3.52656 + 218. RY (13) C 6 0.00001 2.60694 + 219. RY (14) C 6 0.00001 3.06151 + 220. RY (15) C 6 0.00001 2.48264 + 221. RY (16) C 6 0.00000 4.23033 + 222. RY (17) C 6 0.00000 3.50822 + 223. RY (18) C 6 0.00000 3.31366 + 224. RY (19) C 6 0.00000 16.38880 + 225. RY (20) C 6 0.00000 3.97690 + 226. RY (21) C 6 0.00000 3.14234 + 227. RY (22) C 6 0.00000 5.32654 + 228. RY (23) C 6 0.00000 3.86245 + 229. RY (24) C 6 0.00000 2.86980 + 230. RY (25) C 6 0.00000 2.23330 + 231. RY (26) C 6 0.00000 2.74558 + 232. RY ( 1) C 7 0.00533 1.37341 + 233. RY ( 2) C 7 0.00476 1.11215 + 234. RY ( 3) C 7 0.00280 1.00732 + 235. RY ( 4) C 7 0.00064 0.95532 + 236. RY ( 5) C 7 0.00054 1.64910 + 237. RY ( 6) C 7 0.00053 2.69638 + 238. RY ( 7) C 7 0.00027 3.30464 + 239. RY ( 8) C 7 0.00025 3.50233 + 240. RY ( 9) C 7 0.00022 0.89309 + 241. RY (10) C 7 0.00008 2.14342 + 242. RY (11) C 7 0.00003 2.87208 + 243. RY (12) C 7 0.00001 2.47150 + 244. RY (13) C 7 0.00001 2.69656 + 245. RY (14) C 7 0.00001 2.36660 + 246. RY (15) C 7 0.00000 4.00412 + 247. RY (16) C 7 0.00000 3.21639 + 248. RY (17) C 7 0.00000 2.79276 + 249. RY (18) C 7 0.00000 2.22998 + 250. RY (19) C 7 0.00000 6.03347 + 251. RY (20) C 7 0.00000 15.83177 + 252. RY (21) C 7 0.00000 2.88507 + 253. RY (22) C 7 0.00000 3.52947 + 254. RY (23) C 7 0.00000 3.65842 + 255. RY (24) C 7 0.00000 2.75027 + 256. RY (25) C 7 0.00000 3.19085 + 257. RY (26) C 7 0.00000 3.28293 + 258. RY ( 1)Br 8 0.00307 0.74077 + 259. RY ( 2)Br 8 0.00118 1.01027 + 260. RY ( 3)Br 8 0.00023 0.83542 + 261. RY ( 4)Br 8 0.00016 0.99606 + 262. RY ( 5)Br 8 0.00012 0.50683 + 263. RY ( 6)Br 8 0.00004 1.21868 + 264. RY ( 7)Br 8 0.00002 1.17084 + 265. RY ( 8)Br 8 0.00001 1.50771 + 266. RY ( 9)Br 8 0.00001 0.92875 + 267. RY (10)Br 8 0.00001 1.36312 + 268. RY (11)Br 8 0.00000 3.16106 + 269. RY (12)Br 8 0.00000 2.11454 + 270. RY (13)Br 8 0.00000 1.96282 + 271. RY (14)Br 8 0.00000 2.54732 + 272. RY (15)Br 8 0.00000 2.26923 + 273. RY (16)Br 8 0.00000 1.90757 + 274. RY (17)Br 8 0.00000 2.97729 + 275. RY (18)Br 8 0.00000 4.44571 + 276. RY (19)Br 8 0.00000 2.35367 + 277. RY (20)Br 8 0.00000 2.64365 + 278. RY (21)Br 8 0.00000 2.58421 + 279. RY (22)Br 8 0.00000 3.00582 + 280. RY (23)Br 8 0.00000 1.67241 + 281. RY (24)Br 8 0.00000 1.51163 + 282. RY (25)Br 8 0.00000 3.66404 + 283. RY (26)Br 8 0.00000 3.33961 + 284. RY (27)Br 8 0.00000 3.91291 + 285. RY (28)Br 8 0.00000 2.20805 + 286. RY (29)Br 8 0.00000 1.66783 + 287. RY (30)Br 8 0.00000 2.45297 + 288. RY ( 1) C 9 0.00464 1.44376 + 289. RY ( 2) C 9 0.00197 1.26259 + 290. RY ( 3) C 9 0.00140 0.67434 + 291. RY ( 4) C 9 0.00081 1.70127 + 292. RY ( 5) C 9 0.00036 1.86640 + 293. RY ( 6) C 9 0.00032 2.34200 + 294. RY ( 7) C 9 0.00016 2.48401 + 295. RY ( 8) C 9 0.00012 2.02423 + 296. RY ( 9) C 9 0.00008 2.53876 + 297. RY (10) C 9 0.00005 2.93640 + 298. RY (11) C 9 0.00002 2.78084 + 299. RY (12) C 9 0.00001 3.26263 + 300. RY (13) C 9 0.00000 1.56151 + 301. RY (14) C 9 0.00000 3.09841 + 302. RY (15) C 9 0.00000 2.91567 + 303. RY (16) C 9 0.00000 8.10574 + 304. RY (17) C 9 0.00000 1.88675 + 305. RY (18) C 9 0.00000 3.27283 + 306. RY (19) C 9 0.00000 3.45274 + 307. RY (20) C 9 0.00000 3.76897 + 308. RY (21) C 9 0.00000 4.27630 + 309. RY (22) C 9 0.00000 3.23891 + 310. RY (23) C 9 0.00000 3.37628 + 311. RY (24) C 9 0.00000 14.01397 + 312. RY (25) C 9 0.00000 2.97460 + 313. RY (26) C 9 0.00000 3.02000 + 314. RY ( 1) C 10 0.00454 1.71659 + 315. RY ( 2) C 10 0.00198 1.37432 + 316. RY ( 3) C 10 0.00098 0.65738 + 317. RY ( 4) C 10 0.00075 1.61416 + 318. RY ( 5) C 10 0.00036 2.96457 + 319. RY ( 6) C 10 0.00036 3.19900 + 320. RY ( 7) C 10 0.00017 2.29388 + 321. RY ( 8) C 10 0.00010 2.39880 + 322. RY ( 9) C 10 0.00004 1.72633 + 323. RY (10) C 10 0.00004 2.82687 + 324. RY (11) C 10 0.00003 2.81073 + 325. RY (12) C 10 0.00001 1.76847 + 326. RY (13) C 10 0.00001 3.60186 + 327. RY (14) C 10 0.00001 3.10060 + 328. RY (15) C 10 0.00000 1.39062 + 329. RY (16) C 10 0.00000 2.25201 + 330. RY (17) C 10 0.00000 4.20351 + 331. RY (18) C 10 0.00000 7.44719 + 332. RY (19) C 10 0.00000 7.11004 + 333. RY (20) C 10 0.00000 3.70984 + 334. RY (21) C 10 0.00000 3.14243 + 335. RY (22) C 10 0.00000 9.78251 + 336. RY (23) C 10 0.00000 4.94040 + 337. RY (24) C 10 0.00000 2.98539 + 338. RY (25) C 10 0.00000 3.27114 + 339. RY (26) C 10 0.00000 3.09956 + 340. RY ( 1) C 11 0.00620 1.43741 + 341. RY ( 2) C 11 0.00254 1.68261 + 342. RY ( 3) C 11 0.00151 0.71096 + 343. RY ( 4) C 11 0.00102 1.54363 + 344. RY ( 5) C 11 0.00050 2.21692 + 345. RY ( 6) C 11 0.00042 2.69662 + 346. RY ( 7) C 11 0.00030 3.61086 + 347. RY ( 8) C 11 0.00027 2.99356 + 348. RY ( 9) C 11 0.00024 2.25543 + 349. RY (10) C 11 0.00013 3.48537 + 350. RY (11) C 11 0.00009 2.09779 + 351. RY (12) C 11 0.00007 2.40213 + 352. RY (13) C 11 0.00004 3.02879 + 353. RY (14) C 11 0.00003 3.34563 + 354. RY (15) C 11 0.00002 2.95318 + 355. RY (16) C 11 0.00001 3.85833 + 356. RY (17) C 11 0.00001 4.53739 + 357. RY (18) C 11 0.00000 2.34764 + 358. RY (19) C 11 0.00000 2.54865 + 359. RY (20) C 11 0.00000 3.69485 + 360. RY (21) C 11 0.00000 4.77887 + 361. RY (22) C 11 0.00000 3.35916 + 362. RY (23) C 11 0.00000 7.87222 + 363. RY (24) C 11 0.00000 2.33665 + 364. RY (25) C 11 0.00000 3.32769 + 365. RY (26) C 11 0.00000 14.67181 + 366. RY ( 1) H 12 0.00035 0.87685 + 367. RY ( 2) H 12 0.00011 2.44257 + 368. RY ( 3) H 12 0.00005 2.29243 + 369. RY ( 4) H 12 0.00002 2.46185 + 370. RY ( 5) H 12 0.00001 2.34975 + 371. RY ( 1) H 13 0.00035 0.87683 + 372. RY ( 2) H 13 0.00011 2.44256 + 373. RY ( 3) H 13 0.00005 2.29241 + 374. RY ( 4) H 13 0.00002 2.46177 + 375. RY ( 5) H 13 0.00001 2.34986 + 376. RY ( 1) H 14 0.00054 0.91966 + 377. RY ( 2) H 14 0.00012 2.42263 + 378. RY ( 3) H 14 0.00006 2.37362 + 379. RY ( 4) H 14 0.00002 2.39649 + 380. RY ( 5) H 14 0.00000 2.36886 + 381. RY ( 1) H 15 0.00054 0.91966 + 382. RY ( 2) H 15 0.00012 2.42263 + 383. RY ( 3) H 15 0.00006 2.37363 + 384. RY ( 4) H 15 0.00002 2.39650 + 385. RY ( 5) H 15 0.00000 2.36884 + 386. RY ( 1) H 16 0.00082 0.64553 + 387. RY ( 2) H 16 0.00012 2.21217 + 388. RY ( 3) H 16 0.00010 2.16937 + 389. RY ( 4) H 16 0.00007 2.50098 + 390. RY ( 5) H 16 0.00001 3.04976 + 391. RY ( 1) H 17 0.00054 0.62692 + 392. RY ( 2) H 17 0.00011 2.19743 + 393. RY ( 3) H 17 0.00010 2.11549 + 394. RY ( 4) H 17 0.00007 2.52900 + 395. RY ( 5) H 17 0.00001 3.01851 + 396. RY ( 1) H 18 0.00062 0.85588 + 397. RY ( 2) H 18 0.00010 1.89010 + 398. RY ( 3) H 18 0.00010 2.21187 + 399. RY ( 4) H 18 0.00005 2.58161 + 400. RY ( 5) H 18 0.00001 3.02891 + ------------------------------- + Total Lewis 102.31360 ( 98.3785%) + Valence non-Lewis 1.56982 ( 1.5094%) + Rydberg non-Lewis 0.11657 ( 0.1121%) + ------------------------------- + Total unit 1 104.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 8 3 END + BOND D 1 2 S 2 3 S 2 11 S 3 4 S 3 12 S 3 13 S 4 5 S 4 14 S 4 15 S 5 6 D 5 11 + D 6 7 S 6 16 S 7 8 S 7 9 D 9 10 S 9 17 S 10 11 S 10 18 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.42572 8. CR ( 1)Br 8 + 2. 2.00000 -71.70139 9. CR ( 2)Br 8 + 3. 2.00000 -42.02385 11. CR ( 4)Br 8 + 4. 2.00000 -42.01668 13. CR ( 6)Br 8 + 5. 2.00000 -21.09787 14. CR ( 7)Br 8 + 6. 2.00000 -42.01685 15. CR ( 8)Br 8 + 7. 2.00000 -21.09804 16. CR ( 9)Br 8 + 8. 2.00000 -21.10567 12. CR ( 5)Br 8 + 9. 2.00000 -2.74196 19. CR (12)Br 8 + 10. 1.99999 -2.75117 18. CR (11)Br 8 + 11. 1.99999 -19.23977 1. CR ( 1) O 1 + 12. 1.99999 -2.74519 21. CR (14)Br 8 + 13. 1.99999 -2.75101 17. CR (10)Br 8 + 14. 1.99999 -10.30043 3. CR ( 1) C 3 + 15. 1.99999 -10.30983 4. CR ( 1) C 4 + 16. 1.99999 -10.31380 6. CR ( 1) C 6 + 17. 1.99999 -10.36594 7. CR ( 1) C 7 + 18. 1.99999 -10.31283 22. CR ( 1) C 9 + 19. 1.99999 -10.31476 23. CR ( 1) C 10 + 20. 1.99999 -10.37823 2. CR ( 1) C 2 + 21. 1.99999 -10.32249 5. CR ( 1) C 5 + 22. 1.99999 -14.52924 10. CR ( 3)Br 8 + 23. 1.99999 -2.75120 20. CR (13)Br 8 + 24. 1.99999 -10.30296 24. CR ( 1) C 11 + 25. 1.99725 -1.01609 30. BD ( 1) O 1- C 2 + 26. 1.99157 -0.76329 27. LP ( 1)Br 8 + 27. 1.98438 -0.62165 34. BD ( 1) C 3- C 4 + 28. 1.98429 -0.63890 32. BD ( 1) C 2- C 3 + 29. 1.98427 -0.72647 47. BD ( 1) C 7- C 9 + 30. 1.98345 -0.65139 46. BD ( 1) C 7-Br 8 + 31. 1.98262 -0.72910 43. BD ( 1) C 6- C 7 + 32. 1.98148 -0.46857 31. BD ( 2) O 1- C 2 + 33. 1.97961 -0.70190 51. BD ( 1) C 10- C 11 + 34. 1.97931 -0.58802 50. BD ( 1) C 9- H 17 + 35. 1.97908 -0.66349 33. BD ( 1) C 2- C 11 + 36. 1.97902 -0.59037 45. BD ( 1) C 6- H 16 + 37. 1.97870 -0.58444 52. BD ( 1) C 10- H 18 + 38. 1.97823 -0.64566 25. LP ( 1) O 1 + 39. 1.97814 -0.64216 37. BD ( 1) C 4- C 5 + 40. 1.97620 -0.70568 48. BD ( 1) C 9- C 10 + 41. 1.97501 -0.70855 40. BD ( 1) C 5- C 6 + 42. 1.97456 -0.57208 38. BD ( 1) C 4- H 14 + 43. 1.97456 -0.57208 39. BD ( 1) C 4- H 15 + 44. 1.97402 -0.69409 41. BD ( 1) C 5- C 11 + 45. 1.97221 -0.37806 28. LP ( 2)Br 8 + 46. 1.97067 -0.57154 35. BD ( 1) C 3- H 12 + 47. 1.97066 -0.57154 36. BD ( 1) C 3- H 13 + 48. 1.93434 -0.37472 29. LP ( 3)Br 8 + 49. 1.86706 -0.34087 26. LP ( 2) O 1 + 50. 1.68768 -0.34619 44. BD ( 2) C 6- C 7 + 51. 1.66781 -0.32815 49. BD ( 2) C 9- C 10 + 52. 1.62760 -0.32231 42. BD ( 2) C 5- C 11 + 53. 0.36291 0.04523 67. BD*( 2) C 6- C 7 + 54. 0.36004 0.06938 65. BD*( 2) C 5- C 11 + 55. 0.27769 0.06746 72. BD*( 2) C 9- C 10 + 56. 0.13336 0.08903 54. BD*( 2) O 1- C 2 + 57. 0.07864 0.48231 56. BD*( 1) C 2- C 11 + 58. 0.07440 0.40704 55. BD*( 1) C 2- C 3 + 59. 0.02904 0.16038 69. BD*( 1) C 7-Br 8 + 60. 0.02773 0.58121 70. BD*( 1) C 7- C 9 + 61. 0.02588 0.59416 66. BD*( 1) C 6- C 7 + 62. 0.02437 0.61849 64. BD*( 1) C 5- C 11 + 63. 0.02158 0.61912 63. BD*( 1) C 5- C 6 + 64. 0.02070 0.44624 60. BD*( 1) C 4- C 5 + 65. 0.02014 0.61989 74. BD*( 1) C 10- C 11 + 66. 0.01544 0.46034 68. BD*( 1) C 6- H 16 + 67. 0.01420 1.27714 102. RY ( 1) C 2 + 68. 0.01347 0.46948 73. BD*( 1) C 9- H 17 + 69. 0.01344 0.48386 75. BD*( 1) C 10- H 18 + 70. 0.01336 0.42993 61. BD*( 1) C 4- H 14 + 71. 0.01336 0.42993 62. BD*( 1) C 4- H 15 + 72. 0.01295 0.62526 71. BD*( 1) C 9- C 10 + 73. 0.00927 0.70630 53. BD*( 1) O 1- C 2 + 74. 0.00817 0.43282 58. BD*( 1) C 3- H 12 + 75. 0.00817 0.43282 59. BD*( 1) C 3- H 13 + 76. 0.00620 1.43741 340. RY ( 1) C 11 + 77. 0.00572 0.40504 57. BD*( 1) C 3- C 4 + 78. 0.00533 1.37341 232. RY ( 1) C 7 + 79. 0.00484 1.38422 206. RY ( 1) C 6 + 80. 0.00476 1.11215 233. RY ( 2) C 7 + 81. 0.00469 1.76128 180. RY ( 1) C 5 + 82. 0.00464 1.44376 288. RY ( 1) C 9 + 83. 0.00454 1.71659 314. RY ( 1) C 10 + 84. 0.00352 2.42098 103. RY ( 2) C 2 + 85. 0.00307 0.74077 258. RY ( 1)Br 8 + 86. 0.00296 0.95863 76. RY ( 1) O 1 + 87. 0.00280 1.00732 234. RY ( 3) C 7 + 88. 0.00254 1.68261 341. RY ( 2) C 11 + 89. 0.00247 1.27614 207. RY ( 2) C 6 + 90. 0.00230 1.41073 181. RY ( 2) C 5 + 91. 0.00198 1.37432 315. RY ( 2) C 10 + 92. 0.00197 1.26259 289. RY ( 2) C 9 + 93. 0.00196 1.43072 154. RY ( 1) C 4 + 94. 0.00172 1.09113 128. RY ( 1) C 3 + 95. 0.00151 0.71096 342. RY ( 3) C 11 + 96. 0.00140 0.67434 290. RY ( 3) C 9 + 97. 0.00139 2.93081 104. RY ( 3) C 2 + 98. 0.00133 0.59510 208. RY ( 3) C 6 + 99. 0.00131 0.92608 182. RY ( 3) C 5 + 100. 0.00125 2.31937 105. RY ( 4) C 2 + 101. 0.00120 1.23555 129. RY ( 2) C 3 + 102. 0.00118 1.01027 259. RY ( 2)Br 8 + 103. 0.00112 1.56934 130. RY ( 3) C 3 + 104. 0.00109 1.26887 155. RY ( 2) C 4 + 105. 0.00102 1.54363 343. RY ( 4) C 11 + 106. 0.00098 0.65738 316. RY ( 3) C 10 + 107. 0.00091 1.91733 209. RY ( 4) C 6 + 108. 0.00085 2.88905 106. RY ( 5) C 2 + 109. 0.00082 0.64553 386. RY ( 1) H 16 + 110. 0.00081 1.70127 291. RY ( 4) C 9 + 111. 0.00075 1.61416 317. RY ( 4) C 10 + 112. 0.00064 0.84399 77. RY ( 2) O 1 + 113. 0.00064 0.95532 235. RY ( 4) C 7 + 114. 0.00062 0.85588 396. RY ( 1) H 18 + 115. 0.00061 1.73917 183. RY ( 4) C 5 + 116. 0.00054 0.62692 391. RY ( 1) H 17 + 117. 0.00054 1.55950 156. RY ( 3) C 4 + 118. 0.00054 1.64910 236. RY ( 5) C 7 + 119. 0.00054 0.91966 376. RY ( 1) H 14 + 120. 0.00054 0.91966 381. RY ( 1) H 15 + 121. 0.00053 2.69638 237. RY ( 6) C 7 + 122. 0.00052 2.76429 184. RY ( 5) C 5 + 123. 0.00050 2.21692 344. RY ( 5) C 11 + 124. 0.00047 2.04810 107. RY ( 6) C 2 + 125. 0.00042 3.57693 185. RY ( 6) C 5 + 126. 0.00042 2.69662 345. RY ( 6) C 11 + 127. 0.00041 1.94704 157. RY ( 4) C 4 + 128. 0.00036 2.96457 318. RY ( 5) C 10 + 129. 0.00036 1.86640 292. RY ( 5) C 9 + 130. 0.00036 3.19900 319. RY ( 6) C 10 + 131. 0.00035 1.90389 210. RY ( 5) C 6 + 132. 0.00035 0.87685 366. RY ( 1) H 12 + 133. 0.00035 0.87683 371. RY ( 1) H 13 + 134. 0.00034 1.37962 131. RY ( 4) C 3 + 135. 0.00032 2.34200 293. RY ( 6) C 9 + 136. 0.00031 1.81867 132. RY ( 5) C 3 + 137. 0.00031 2.91779 186. RY ( 7) C 5 + 138. 0.00030 2.85548 211. RY ( 6) C 6 + 139. 0.00030 3.61086 346. RY ( 7) C 11 + 140. 0.00029 1.33694 78. RY ( 3) O 1 + 141. 0.00027 2.06944 158. RY ( 5) C 4 + 142. 0.00027 2.99356 347. RY ( 8) C 11 + 143. 0.00027 3.30464 238. RY ( 7) C 7 + 144. 0.00025 2.63115 187. RY ( 8) C 5 + 145. 0.00025 3.50233 239. RY ( 8) C 7 + 146. 0.00024 2.25543 348. RY ( 9) C 11 + 147. 0.00023 2.44047 212. RY ( 7) C 6 + 148. 0.00023 0.83542 260. RY ( 3)Br 8 + 149. 0.00022 0.89309 240. RY ( 9) C 7 + 150. 0.00018 1.92005 133. RY ( 6) C 3 + 151. 0.00017 2.29388 320. RY ( 7) C 10 + 152. 0.00016 1.85010 213. RY ( 8) C 6 + 153. 0.00016 0.99606 261. RY ( 4)Br 8 + 154. 0.00016 2.36933 108. RY ( 7) C 2 + 155. 0.00016 2.48401 294. RY ( 7) C 9 + 156. 0.00016 2.16258 159. RY ( 6) C 4 + 157. 0.00014 2.57170 134. RY ( 7) C 3 + 158. 0.00013 1.27302 109. RY ( 8) C 2 + 159. 0.00013 3.48537 349. RY (10) C 11 + 160. 0.00013 3.06353 188. RY ( 9) C 5 + 161. 0.00012 3.36066 110. RY ( 9) C 2 + 162. 0.00012 0.50683 262. RY ( 5)Br 8 + 163. 0.00012 2.42263 377. RY ( 2) H 14 + 164. 0.00012 2.42263 382. RY ( 2) H 15 + 165. 0.00012 2.02423 295. RY ( 8) C 9 + 166. 0.00012 2.21217 387. RY ( 2) H 16 + 167. 0.00011 3.20323 135. RY ( 8) C 3 + 168. 0.00011 1.98509 214. RY ( 9) C 6 + 169. 0.00011 2.19743 392. RY ( 2) H 17 + 170. 0.00011 2.44257 367. RY ( 2) H 12 + 171. 0.00011 2.44256 372. RY ( 2) H 13 + 172. 0.00010 1.89010 397. RY ( 2) H 18 + 173. 0.00010 2.39880 321. RY ( 8) C 10 + 174. 0.00010 2.16937 388. RY ( 3) H 16 + 175. 0.00010 2.11549 393. RY ( 3) H 17 + 176. 0.00010 2.21187 398. RY ( 3) H 18 + 177. 0.00009 1.94988 189. RY (10) C 5 + 178. 0.00009 2.09779 350. RY (11) C 11 + 179. 0.00008 2.27817 160. RY ( 7) C 4 + 180. 0.00008 1.79253 161. RY ( 8) C 4 + 181. 0.00008 2.14342 241. RY (10) C 7 + 182. 0.00008 2.53876 296. RY ( 9) C 9 + 183. 0.00007 2.48100 190. RY (11) C 5 + 184. 0.00007 2.40213 351. RY (12) C 11 + 185. 0.00007 2.29304 79. RY ( 4) O 1 + 186. 0.00007 2.52900 394. RY ( 4) H 17 + 187. 0.00007 2.50098 389. RY ( 4) H 16 + 188. 0.00006 2.33799 136. RY ( 9) C 3 + 189. 0.00006 2.37362 378. RY ( 3) H 14 + 190. 0.00006 2.37363 383. RY ( 3) H 15 + 191. 0.00006 2.91956 162. RY ( 9) C 4 + 192. 0.00006 3.40939 191. RY (12) C 5 + 193. 0.00005 2.58161 399. RY ( 4) H 18 + 194. 0.00005 2.93640 297. RY (10) C 9 + 195. 0.00005 1.74143 80. RY ( 5) O 1 + 196. 0.00005 2.29243 368. RY ( 3) H 12 + 197. 0.00005 2.29241 373. RY ( 3) H 13 + 198. 0.00005 2.38321 111. RY (10) C 2 + 199. 0.00005 3.91875 112. RY (11) C 2 + 200. 0.00004 1.72633 322. RY ( 9) C 10 + 201. 0.00004 3.83768 192. RY (13) C 5 + 202. 0.00004 3.45482 215. RY (10) C 6 + 203. 0.00004 3.02879 352. RY (13) C 11 + 204. 0.00004 4.09145 81. RY ( 6) O 1 + 205. 0.00004 1.21868 263. RY ( 6)Br 8 + 206. 0.00004 2.34560 137. RY (10) C 3 + 207. 0.00004 2.82687 323. RY (10) C 10 + 208. 0.00003 3.44915 113. RY (12) C 2 + 209. 0.00003 1.53653 216. RY (11) C 6 + 210. 0.00003 2.87208 242. RY (11) C 7 + 211. 0.00003 3.34563 353. RY (14) C 11 + 212. 0.00003 3.52656 217. RY (12) C 6 + 213. 0.00003 2.81073 324. RY (11) C 10 + 214. 0.00002 2.49985 163. RY (10) C 4 + 215. 0.00002 2.78084 298. RY (11) C 9 + 216. 0.00002 2.46185 369. RY ( 4) H 12 + 217. 0.00002 2.46177 374. RY ( 4) H 13 + 218. 0.00002 2.71236 164. RY (11) C 4 + 219. 0.00002 1.17084 264. RY ( 7)Br 8 + 220. 0.00002 2.66589 114. RY (13) C 2 + 221. 0.00002 2.39649 379. RY ( 4) H 14 + 222. 0.00002 2.39650 384. RY ( 4) H 15 + 223. 0.00002 2.01161 82. RY ( 7) O 1 + 224. 0.00002 2.33937 138. RY (11) C 3 + 225. 0.00002 2.75222 193. RY (14) C 5 + 226. 0.00002 2.95318 354. RY (15) C 11 + 227. 0.00001 2.59094 165. RY (12) C 4 + 228. 0.00001 1.76847 325. RY (12) C 10 + 229. 0.00001 3.33040 115. RY (14) C 2 + 230. 0.00001 2.59663 194. RY (15) C 5 + 231. 0.00001 2.60694 218. RY (13) C 6 + 232. 0.00001 3.22966 166. RY (13) C 4 + 233. 0.00001 3.17938 195. RY (16) C 5 + 234. 0.00001 2.55340 116. RY (15) C 2 + 235. 0.00001 3.10630 139. RY (12) C 3 + 236. 0.00001 2.76297 140. RY (13) C 3 + 237. 0.00001 2.66751 196. RY (17) C 5 + 238. 0.00001 2.47150 243. RY (12) C 7 + 239. 0.00001 3.85833 355. RY (16) C 11 + 240. 0.00001 1.50771 265. RY ( 8)Br 8 + 241. 0.00001 3.60186 326. RY (13) C 10 + 242. 0.00001 3.06151 219. RY (14) C 6 + 243. 0.00001 3.18134 83. RY ( 8) O 1 + 244. 0.00001 3.26749 117. RY (16) C 2 + 245. 0.00001 2.58089 167. RY (14) C 4 + 246. 0.00001 2.69656 244. RY (13) C 7 + 247. 0.00001 2.34975 370. RY ( 5) H 12 + 248. 0.00001 2.34986 375. RY ( 5) H 13 + 249. 0.00001 3.04976 390. RY ( 5) H 16 + 250. 0.00001 3.01851 395. RY ( 5) H 17 + 251. 0.00001 2.36660 245. RY (14) C 7 + 252. 0.00001 0.92875 266. RY ( 9)Br 8 + 253. 0.00000 2.87003 84. RY ( 9) O 1 + 254. 0.00000 2.66895 118. RY (17) C 2 + 255. 0.00000 2.24454 141. RY (14) C 3 + 256. 0.00001 2.48264 220. RY (15) C 6 + 257. 0.00001 1.36312 267. RY (10)Br 8 + 258. 0.00001 3.26263 299. RY (12) C 9 + 259. 0.00001 3.10060 327. RY (14) C 10 + 260. 0.00001 4.53739 356. RY (17) C 11 + 261. 0.00001 3.02891 400. RY ( 5) H 18 + 262. 0.00000 2.03925 85. RY (10) O 1 + 263. 0.00000 2.80997 168. RY (15) C 4 + 264. 0.00000 3.63727 197. RY (18) C 5 + 265. 0.00000 4.00412 246. RY (15) C 7 + 266. 0.00000 4.16818 86. RY (11) O 1 + 267. 0.00000 3.35974 119. RY (18) C 2 + 268. 0.00000 3.94205 142. RY (15) C 3 + 269. 0.00000 3.98024 169. RY (16) C 4 + 270. 0.00000 5.20459 87. RY (12) O 1 + 271. 0.00000 6.89779 88. RY (13) O 1 + 272. 0.00000 10.19158 89. RY (14) O 1 + 273. 0.00000 5.08564 90. RY (15) O 1 + 274. 0.00000 4.96638 91. RY (16) O 1 + 275. 0.00000 6.12459 92. RY (17) O 1 + 276. 0.00000 11.56845 93. RY (18) O 1 + 277. 0.00000 6.53845 94. RY (19) O 1 + 278. 0.00000 5.57249 95. RY (20) O 1 + 279. 0.00000 5.46658 96. RY (21) O 1 + 280. 0.00000 23.47908 97. RY (22) O 1 + 281. 0.00000 5.12153 98. RY (23) O 1 + 282. 0.00000 5.55396 99. RY (24) O 1 + 283. 0.00000 11.48437 100. RY (25) O 1 + 284. 0.00000 5.91564 101. RY (26) O 1 + 285. 0.00000 9.65394 120. RY (19) C 2 + 286. 0.00000 1.79199 121. RY (20) C 2 + 287. 0.00000 3.26283 122. RY (21) C 2 + 288. 0.00000 3.24912 123. RY (22) C 2 + 289. 0.00000 7.69485 124. RY (23) C 2 + 290. 0.00000 3.42879 125. RY (24) C 2 + 291. 0.00000 3.26039 126. RY (25) C 2 + 292. 0.00000 5.21747 127. RY (26) C 2 + 293. 0.00000 3.04988 143. RY (16) C 3 + 294. 0.00000 15.75438 144. RY (17) C 3 + 295. 0.00000 1.97431 145. RY (18) C 3 + 296. 0.00000 3.42942 146. RY (19) C 3 + 297. 0.00000 3.21423 147. RY (20) C 3 + 298. 0.00000 5.54201 148. RY (21) C 3 + 299. 0.00000 3.27236 149. RY (22) C 3 + 300. 0.00000 3.91712 150. RY (23) C 3 + 301. 0.00000 3.58889 151. RY (24) C 3 + 302. 0.00000 3.48554 152. RY (25) C 3 + 303. 0.00000 3.59667 153. RY (26) C 3 + 304. 0.00000 1.86299 170. RY (17) C 4 + 305. 0.00000 3.12329 171. RY (18) C 4 + 306. 0.00000 3.89393 172. RY (19) C 4 + 307. 0.00000 3.43684 198. RY (19) C 5 + 308. 0.00000 4.23033 221. RY (16) C 6 + 309. 0.00000 3.50822 222. RY (17) C 6 + 310. 0.00000 15.54570 173. RY (20) C 4 + 311. 0.00000 3.77523 174. RY (21) C 4 + 312. 0.00000 3.24567 175. RY (22) C 4 + 313. 0.00000 5.77775 176. RY (23) C 4 + 314. 0.00000 3.57504 177. RY (24) C 4 + 315. 0.00000 3.49249 178. RY (25) C 4 + 316. 0.00000 3.09333 179. RY (26) C 4 + 317. 0.00000 3.86837 199. RY (20) C 5 + 318. 0.00000 3.37900 200. RY (21) C 5 + 319. 0.00000 3.28851 201. RY (22) C 5 + 320. 0.00000 3.22061 202. RY (23) C 5 + 321. 0.00000 3.29480 203. RY (24) C 5 + 322. 0.00000 20.03957 204. RY (25) C 5 + 323. 0.00000 1.79611 205. RY (26) C 5 + 324. 0.00000 3.31366 223. RY (18) C 6 + 325. 0.00000 16.38880 224. RY (19) C 6 + 326. 0.00000 3.97690 225. RY (20) C 6 + 327. 0.00000 3.14234 226. RY (21) C 6 + 328. 0.00000 5.32654 227. RY (22) C 6 + 329. 0.00000 3.86245 228. RY (23) C 6 + 330. 0.00000 2.86980 229. RY (24) C 6 + 331. 0.00000 2.23330 230. RY (25) C 6 + 332. 0.00000 3.21639 247. RY (16) C 7 + 333. 0.00000 2.79276 248. RY (17) C 7 + 334. 0.00000 3.16106 268. RY (11)Br 8 + 335. 0.00000 2.74558 231. RY (26) C 6 + 336. 0.00000 2.22998 249. RY (18) C 7 + 337. 0.00000 6.03347 250. RY (19) C 7 + 338. 0.00000 2.11454 269. RY (12)Br 8 + 339. 0.00000 1.96282 270. RY (13)Br 8 + 340. 0.00000 1.56151 300. RY (13) C 9 + 341. 0.00000 3.09841 301. RY (14) C 9 + 342. 0.00000 2.91567 302. RY (15) C 9 + 343. 0.00000 1.39062 328. RY (15) C 10 + 344. 0.00000 2.34764 357. RY (18) C 11 + 345. 0.00000 2.36886 380. RY ( 5) H 14 + 346. 0.00000 2.36884 385. RY ( 5) H 15 + 347. 0.00000 15.83177 251. RY (20) C 7 + 348. 0.00000 2.88507 252. RY (21) C 7 + 349. 0.00000 3.52947 253. RY (22) C 7 + 350. 0.00000 2.54732 271. RY (14)Br 8 + 351. 0.00000 2.26923 272. RY (15)Br 8 + 352. 0.00000 3.65842 254. RY (23) C 7 + 353. 0.00000 2.75027 255. RY (24) C 7 + 354. 0.00000 3.19085 256. RY (25) C 7 + 355. 0.00000 3.28293 257. RY (26) C 7 + 356. 0.00000 1.90757 273. RY (16)Br 8 + 357. 0.00000 2.97729 274. RY (17)Br 8 + 358. 0.00000 4.44571 275. RY (18)Br 8 + 359. 0.00000 2.35367 276. RY (19)Br 8 + 360. 0.00000 2.64365 277. RY (20)Br 8 + 361. 0.00000 2.58421 278. RY (21)Br 8 + 362. 0.00000 3.00582 279. RY (22)Br 8 + 363. 0.00000 1.67241 280. RY (23)Br 8 + 364. 0.00000 1.51163 281. RY (24)Br 8 + 365. 0.00000 3.66404 282. RY (25)Br 8 + 366. 0.00000 3.33961 283. RY (26)Br 8 + 367. 0.00000 3.91291 284. RY (27)Br 8 + 368. 0.00000 2.20805 285. RY (28)Br 8 + 369. 0.00000 1.66783 286. RY (29)Br 8 + 370. 0.00000 2.45297 287. RY (30)Br 8 + 371. 0.00000 8.10574 303. RY (16) C 9 + 372. 0.00000 1.88675 304. RY (17) C 9 + 373. 0.00000 3.27283 305. RY (18) C 9 + 374. 0.00000 3.45274 306. RY (19) C 9 + 375. 0.00000 3.76897 307. RY (20) C 9 + 376. 0.00000 4.27630 308. RY (21) C 9 + 377. 0.00000 2.25201 329. RY (16) C 10 + 378. 0.00000 4.20351 330. RY (17) C 10 + 379. 0.00000 3.23891 309. RY (22) C 9 + 380. 0.00000 3.37628 310. RY (23) C 9 + 381. 0.00000 14.01397 311. RY (24) C 9 + 382. 0.00000 2.97460 312. RY (25) C 9 + 383. 0.00000 3.02000 313. RY (26) C 9 + 384. 0.00000 7.44719 331. RY (18) C 10 + 385. 0.00000 7.11004 332. RY (19) C 10 + 386. 0.00000 3.70984 333. RY (20) C 10 + 387. 0.00000 3.14243 334. RY (21) C 10 + 388. 0.00000 9.78251 335. RY (22) C 10 + 389. 0.00000 4.94040 336. RY (23) C 10 + 390. 0.00000 2.98539 337. RY (24) C 10 + 391. 0.00000 3.27114 338. RY (25) C 10 + 392. 0.00000 3.09956 339. RY (26) C 10 + 393. 0.00000 2.54865 358. RY (19) C 11 + 394. 0.00000 3.69485 359. RY (20) C 11 + 395. 0.00000 4.77887 360. RY (21) C 11 + 396. 0.00000 3.35916 361. RY (22) C 11 + 397. 0.00000 7.87222 362. RY (23) C 11 + 398. 0.00000 2.33665 363. RY (24) C 11 + 399. 0.00000 3.32769 364. RY (25) C 11 + 400. 0.00000 14.67181 365. RY (26) C 11 + + NBO analysis completed in 6.77 CPU seconds (7 wall seconds) + Maximum scratch memory used by NBO was 2024790 words (15.45 MB) + Maximum scratch memory used by G16NBO was 251160 words (1.92 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2133622.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2133622.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr31_wb97xd_popncreated by GaussianPrep + NAtoms= 18 NBasis= 400 NBsUse= 400 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 400 LenBuf= 2048 NRI=1 N= 400 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 160000 LenBuf= 2048 NRI=1 N= 400 400 + Store file 10524 Len= 160000. + NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 2048 NRI=1 N= 18 + Recovered energy= -2996.63310992 dipole= -0.275110208733 -0.959042627902 -0.000029625219 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C9H7Br1O1\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr31_wb97xd_popnc + reated by GaussianPrep\\0,1\O,0,3.842002,1.383999,0.000033\C,0,3.08848 + ,0.446236,-0.00009\C,0,3.489015,-1.027561,0.00006\C,0,2.180142,-1.8332 + 25,-0.00001\C,0,1.091039,-0.789083,-0.000029\C,0,-0.2815,-0.986043,-0. + 000025\C,0,-1.095831,0.133992,-0.000008\Br,0,-2.974557,-0.099347,0.000 + 008\C,0,-0.581978,1.430198,0.000006\C,0,0.786953,1.613436,-0.000002\C, + 0,1.609162,0.49545,-0.000029\H,0,4.108998,-1.221119,-0.875923\H,0,4.10 + 8832,-1.221011,0.876186\H,0,2.094657,-2.47798,0.87629\H,0,2.094724,-2. + 477951,-0.876338\H,0,-0.711268,-1.979071,-0.000022\H,0,-1.255175,2.275 + 983,0.000019\H,0,1.219802,2.605898,-0.000006\\Version=ES64L-G16RevC.01 + \State=1-A\HF=-2996.6331099\RMSD=5.457e-09\Dipole=-0.2751101,-0.959042 + 7,-0.0000296\Quadrupole=-6.2402253,4.9868405,1.2533848,-8.5962155,-0.0 + 002588,-0.0001356\PG=C01 [X(C9H7Br1O1)]\\@ + The archive entry for this job was punched. + + + LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST + BE LIVED FORWARD. -- KIRKEGAARD + Job cpu time: 0 days 0 hours 40 minutes 49.0 seconds. + Elapsed time: 0 days 0 hours 1 minutes 43.3 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 9 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 02:31:32 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr32_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr32_wb97xd_popn.log new file mode 100644 index 0000000..f9ca732 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr32_wb97xd_popn.log @@ -0,0 +1,5110 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr32_wb97xd_popn.com + Output=arbr32_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2141184.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2141185. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr32_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr32_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -3.3319 1.88523 -0.22502 + C -2.85478 0.79794 -0.06833 + O -3.663 -0.274 0.02862 + C -3.12014 -1.52172 0.4598 + C -1.85205 -1.8707 -0.28889 + C -0.87494 -0.74172 -0.14178 + C 0.49865 -0.93639 -0.1395 + C 1.34076 0.1532 -0.00105 + Br 3.21181 -0.12343 0.01224 + C 0.8428 1.44165 0.13128 + C -0.52536 1.63198 0.12018 + C -1.38492 0.54799 -0.01156 + H -3.90753 -2.25197 0.2854 + H -2.92654 -1.46937 1.5357 + H -1.43798 -2.80148 0.10167 + H -2.08039 -2.03197 -1.34672 + H 0.90848 -1.93292 -0.23986 + H 1.51669 2.27996 0.23794 + H -0.94701 2.62447 0.20777 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -3.331901 1.885234 -0.225017 + 2 6 0 -2.854776 0.797941 -0.068330 + 3 8 0 -3.662999 -0.273997 0.028617 + 4 6 0 -3.120143 -1.521715 0.459800 + 5 6 0 -1.852047 -1.870697 -0.288894 + 6 6 0 -0.874939 -0.741721 -0.141779 + 7 6 0 0.498647 -0.936394 -0.139498 + 8 6 0 1.340758 0.153195 -0.001053 + 9 35 0 3.211811 -0.123427 0.012241 + 10 6 0 0.842795 1.441648 0.131283 + 11 6 0 -0.525361 1.631977 0.120176 + 12 6 0 -1.384917 0.547987 -0.011561 + 13 1 0 -3.907533 -2.251965 0.285399 + 14 1 0 -2.926537 -1.469372 1.535704 + 15 1 0 -1.437976 -2.801481 0.101666 + 16 1 0 -2.080394 -2.031969 -1.346719 + 17 1 0 0.908478 -1.932916 -0.239860 + 18 1 0 1.516693 2.279957 0.237939 + 19 1 0 -0.947006 2.624467 0.207773 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.197667 0.000000 + 3 O 2.199144 1.345984 0.000000 + 4 C 3.481539 2.393772 1.427379 0.000000 + 5 C 4.037458 2.859326 2.435120 1.513406 0.000000 + 6 C 3.597844 2.509125 2.832151 2.451781 1.500323 + 7 C 4.758361 3.776033 4.217384 3.714485 2.533970 + 8 C 4.988373 4.245318 5.022047 4.787207 3.791173 + 9 Br 6.849173 6.136684 6.876478 6.499935 5.365286 + 10 C 4.213289 3.758488 4.822464 4.959266 4.290729 + 11 C 2.839008 2.481396 3.672314 4.098050 3.767779 + 12 C 2.371611 1.492041 2.422175 2.741689 2.478943 + 13 H 4.208122 3.245820 2.009500 1.087963 2.167995 + 14 H 3.810228 2.778270 2.059759 1.094437 2.155168 + 15 H 5.065469 3.871958 3.368121 2.143769 1.091032 + 16 H 4.262507 3.200365 2.736175 2.145914 1.094141 + 17 H 5.706076 4.652858 4.870574 4.109550 2.761661 + 18 H 4.886614 4.626004 5.778902 6.000182 5.371582 + 19 H 2.534067 2.655563 3.976155 4.687949 4.612188 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.387314 0.000000 + 8 C 2.393740 1.384024 0.000000 + 9 Br 4.136126 2.836406 1.891437 0.000000 + 10 C 2.791464 2.418025 1.387657 2.841807 0.000000 + 11 C 2.413559 2.777148 2.384092 4.130321 1.381376 + 12 C 1.392976 2.401576 2.754138 4.645565 2.404524 + 13 H 3.414666 4.617974 5.780260 7.435748 6.019314 + 14 H 2.748177 3.849968 4.817069 6.466206 4.965310 + 15 H 2.149160 2.699485 4.057342 5.366609 4.817358 + 16 H 2.137696 3.051085 4.276686 5.787637 4.774467 + 17 H 2.146891 1.082169 2.143771 2.939923 3.395548 + 18 H 3.872290 3.394671 2.147367 2.949681 1.080868 + 19 H 3.385056 3.858787 3.374116 4.988478 2.146695 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.389685 0.000000 + 13 H 5.152804 3.780411 0.000000 + 14 H 4.169860 2.973274 1.771459 0.000000 + 15 H 4.526451 3.351801 2.536619 2.459023 0.000000 + 16 H 4.241982 2.987057 2.459806 3.056278 1.761439 + 17 H 3.859272 3.386246 4.855064 4.251452 2.525251 + 18 H 2.145631 3.388408 7.068437 5.956841 5.879596 + 19 H 1.081894 2.133458 5.705290 4.737242 5.449149 + 16 17 18 19 + 16 H 0.000000 + 17 H 3.188778 0.000000 + 18 H 5.834628 4.283283 0.000000 + 19 H 5.038195 4.940945 2.487852 0.000000 + Stoichiometry C9H7BrO2 + Framework group C1[X(C9H7BrO2)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -3.331901 1.885234 -0.225017 + 2 6 0 -2.854776 0.797941 -0.068330 + 3 8 0 -3.662999 -0.273997 0.028617 + 4 6 0 -3.120143 -1.521715 0.459800 + 5 6 0 -1.852047 -1.870697 -0.288894 + 6 6 0 -0.874939 -0.741721 -0.141779 + 7 6 0 0.498647 -0.936394 -0.139498 + 8 6 0 1.340758 0.153195 -0.001053 + 9 35 0 3.211811 -0.123427 0.012241 + 10 6 0 0.842795 1.441648 0.131283 + 11 6 0 -0.525361 1.631977 0.120176 + 12 6 0 -1.384917 0.547987 -0.011561 + 13 1 0 -3.907533 -2.251965 0.285399 + 14 1 0 -2.926537 -1.469372 1.535704 + 15 1 0 -1.437976 -2.801481 0.101666 + 16 1 0 -2.080394 -2.031969 -1.346719 + 17 1 0 0.908478 -1.932916 -0.239860 + 18 1 0 1.516693 2.279957 0.237939 + 19 1 0 -0.947006 2.624467 0.207773 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.9507678 0.3220704 0.2794050 + Standard basis: def2TZVP (5D, 7F) + There are 493 symmetry adapted cartesian basis functions of A symmetry. + There are 431 symmetry adapted basis functions of A symmetry. + 431 basis functions, 731 primitive gaussians, 493 cartesian basis functions + 56 alpha electrons 56 beta electrons + nuclear repulsion energy 915.5128193526 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 915.5014096978 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 13695 NPrTT= 45780 LenC2= 12912 LenP2D= 32161. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 431 RedAO= T EigKep= 5.79D-06 NBF= 431 + NBsUse= 431 1.00D-06 EigRej= -1.00D+00 NBFU= 431 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(RwB97XD) = -3071.87321388 A.U. after 18 cycles + NFock= 18 Conv=0.60D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.14218 -62.69059 -56.48176 -56.47822 -56.47809 + Alpha occ. eigenvalues -- -19.30092 -19.23365 -10.42116 -10.36749 -10.36215 + Alpha occ. eigenvalues -- -10.33146 -10.31894 -10.31724 -10.31701 -10.31584 + Alpha occ. eigenvalues -- -10.31442 -8.83177 -6.65338 -6.64199 -6.64156 + Alpha occ. eigenvalues -- -2.75732 -2.75397 -2.75366 -2.74444 -2.74444 + Alpha occ. eigenvalues -- -1.21683 -1.13142 -1.00695 -0.94055 -0.91055 + Alpha occ. eigenvalues -- -0.86614 -0.85561 -0.78256 -0.73982 -0.71739 + Alpha occ. eigenvalues -- -0.65899 -0.64715 -0.60803 -0.59715 -0.56595 + Alpha occ. eigenvalues -- -0.55109 -0.54502 -0.53432 -0.52551 -0.51889 + Alpha occ. eigenvalues -- -0.50295 -0.47826 -0.47545 -0.45146 -0.42789 + Alpha occ. eigenvalues -- -0.41236 -0.39178 -0.38584 -0.36667 -0.35601 + Alpha occ. eigenvalues -- -0.33662 + Alpha virt. eigenvalues -- -0.00040 0.02948 0.06232 0.09885 0.11405 + Alpha virt. eigenvalues -- 0.13556 0.14205 0.14815 0.15894 0.16671 + Alpha virt. eigenvalues -- 0.17232 0.18955 0.19759 0.21179 0.21933 + Alpha virt. eigenvalues -- 0.22984 0.23806 0.25199 0.25880 0.27109 + Alpha virt. eigenvalues -- 0.27246 0.28317 0.28768 0.29668 0.29838 + Alpha virt. eigenvalues -- 0.31292 0.31790 0.32161 0.33497 0.34284 + Alpha virt. eigenvalues -- 0.35014 0.35612 0.35782 0.37086 0.37577 + Alpha virt. eigenvalues -- 0.38409 0.39380 0.39593 0.40835 0.42015 + Alpha virt. eigenvalues -- 0.43251 0.43567 0.44231 0.45029 0.45751 + Alpha virt. eigenvalues -- 0.47026 0.47428 0.48015 0.49011 0.49533 + Alpha virt. eigenvalues -- 0.50459 0.50836 0.51645 0.52219 0.53635 + Alpha virt. eigenvalues -- 0.54900 0.57863 0.58153 0.58333 0.58922 + Alpha virt. eigenvalues -- 0.59821 0.61379 0.62119 0.62369 0.63576 + Alpha virt. eigenvalues -- 0.66146 0.66473 0.68980 0.70159 0.72792 + Alpha virt. eigenvalues -- 0.73465 0.73582 0.75281 0.76135 0.76583 + Alpha virt. eigenvalues -- 0.77164 0.77747 0.79394 0.81006 0.82422 + Alpha virt. eigenvalues -- 0.83487 0.84655 0.85685 0.87401 0.88060 + Alpha virt. eigenvalues -- 0.89394 0.89777 0.92379 0.92568 0.93472 + Alpha virt. eigenvalues -- 0.96184 0.96624 0.97398 0.98318 0.99777 + Alpha virt. eigenvalues -- 1.01975 1.03782 1.04233 1.06586 1.07432 + Alpha virt. eigenvalues -- 1.09400 1.10312 1.12553 1.15511 1.15804 + Alpha virt. eigenvalues -- 1.18385 1.18848 1.21494 1.22360 1.23559 + Alpha virt. eigenvalues -- 1.24872 1.26756 1.28154 1.29352 1.30170 + Alpha virt. eigenvalues -- 1.31807 1.32710 1.35860 1.37054 1.38573 + Alpha virt. eigenvalues -- 1.40539 1.42168 1.42864 1.44479 1.45113 + Alpha virt. eigenvalues -- 1.45945 1.49118 1.50537 1.51049 1.53002 + Alpha virt. eigenvalues -- 1.53359 1.55312 1.56545 1.56947 1.58455 + Alpha virt. eigenvalues -- 1.60922 1.61191 1.61782 1.62642 1.63065 + Alpha virt. eigenvalues -- 1.63588 1.65428 1.67316 1.68342 1.68750 + Alpha virt. eigenvalues -- 1.69679 1.70008 1.71871 1.73041 1.74806 + Alpha virt. eigenvalues -- 1.77719 1.78431 1.79020 1.79561 1.80851 + Alpha virt. eigenvalues -- 1.82368 1.84033 1.86386 1.87843 1.89421 + Alpha virt. eigenvalues -- 1.91920 1.93218 1.94013 1.95305 1.96437 + Alpha virt. eigenvalues -- 1.98407 1.99507 2.00358 2.01054 2.04908 + Alpha virt. eigenvalues -- 2.05624 2.07412 2.09855 2.11965 2.12832 + Alpha virt. eigenvalues -- 2.15511 2.16485 2.20954 2.21702 2.22189 + Alpha virt. eigenvalues -- 2.24381 2.25627 2.26817 2.28469 2.30579 + Alpha virt. eigenvalues -- 2.34720 2.36066 2.37452 2.40665 2.42412 + Alpha virt. eigenvalues -- 2.42603 2.44196 2.46370 2.49565 2.52248 + Alpha virt. eigenvalues -- 2.53196 2.56097 2.56745 2.58383 2.60669 + Alpha virt. eigenvalues -- 2.63181 2.65795 2.66171 2.68227 2.69737 + Alpha virt. eigenvalues -- 2.70315 2.71158 2.72618 2.74071 2.76879 + Alpha virt. eigenvalues -- 2.77244 2.78877 2.79250 2.81255 2.82142 + Alpha virt. eigenvalues -- 2.84832 2.85946 2.88149 2.89063 2.91184 + Alpha virt. eigenvalues -- 2.91748 2.93412 2.94165 2.94600 2.96368 + Alpha virt. eigenvalues -- 2.97304 2.98236 3.01187 3.02032 3.04173 + Alpha virt. eigenvalues -- 3.04907 3.07634 3.09959 3.11040 3.11465 + Alpha virt. eigenvalues -- 3.12403 3.14109 3.16148 3.17442 3.18917 + Alpha virt. eigenvalues -- 3.19803 3.21933 3.22947 3.25008 3.25758 + Alpha virt. eigenvalues -- 3.26541 3.27141 3.28098 3.28875 3.30437 + Alpha virt. eigenvalues -- 3.31807 3.34310 3.35772 3.36596 3.38141 + Alpha virt. eigenvalues -- 3.39661 3.40835 3.41650 3.42896 3.43324 + Alpha virt. eigenvalues -- 3.44965 3.46096 3.48210 3.49913 3.50811 + Alpha virt. eigenvalues -- 3.51647 3.53242 3.54169 3.56033 3.58732 + Alpha virt. eigenvalues -- 3.59731 3.61042 3.62471 3.63010 3.63917 + Alpha virt. eigenvalues -- 3.65002 3.67409 3.69292 3.71323 3.75097 + Alpha virt. eigenvalues -- 3.76529 3.79490 3.80887 3.85246 3.87956 + Alpha virt. eigenvalues -- 3.88267 3.90586 3.91570 3.95481 3.96859 + Alpha virt. eigenvalues -- 4.03584 4.03665 4.06460 4.09403 4.09831 + Alpha virt. eigenvalues -- 4.11445 4.12872 4.14215 4.16428 4.19596 + Alpha virt. eigenvalues -- 4.23373 4.24694 4.26128 4.27872 4.30236 + Alpha virt. eigenvalues -- 4.31514 4.31835 4.33490 4.36840 4.39511 + Alpha virt. eigenvalues -- 4.42663 4.43789 4.46812 4.47997 4.50139 + Alpha virt. eigenvalues -- 4.54031 4.55943 4.56556 4.65456 4.66514 + Alpha virt. eigenvalues -- 4.68400 4.73909 4.75284 4.77001 4.80695 + Alpha virt. eigenvalues -- 4.84262 4.86785 4.92206 4.94468 5.02417 + Alpha virt. eigenvalues -- 5.04416 5.11772 5.21904 5.27656 5.27683 + Alpha virt. eigenvalues -- 5.30645 5.33118 5.37006 5.47470 5.50489 + Alpha virt. eigenvalues -- 5.54760 5.58690 5.62786 5.69389 5.81685 + Alpha virt. eigenvalues -- 5.93343 5.98987 6.01814 6.14600 6.31601 + Alpha virt. eigenvalues -- 6.42506 6.48297 6.54361 6.64433 6.74369 + Alpha virt. eigenvalues -- 6.88132 6.92379 6.97598 7.04108 7.16766 + Alpha virt. eigenvalues -- 7.28156 7.31179 7.51713 7.85303 22.14633 + Alpha virt. eigenvalues -- 22.55712 22.65545 22.79497 22.87166 22.95310 + Alpha virt. eigenvalues -- 23.05658 23.49415 23.68931 44.04298 44.32536 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 7.818283 0.708883 -0.086160 0.002190 -0.002450 -0.001256 + 2 C 0.708883 4.515621 0.418853 -0.023412 -0.038415 -0.046418 + 3 O -0.086160 0.418853 7.899213 0.235666 -0.031300 -0.024419 + 4 C 0.002190 -0.023412 0.235666 4.731984 0.331277 -0.009030 + 5 C -0.002450 -0.038415 -0.031300 0.331277 5.049261 0.262482 + 6 C -0.001256 -0.046418 -0.024419 -0.009030 0.262482 5.286429 + 7 C 0.000112 0.008215 0.000385 -0.000754 -0.043352 0.297241 + 8 C 0.000106 -0.006384 -0.000192 0.000377 0.009757 0.088389 + 9 Br -0.000000 -0.000039 -0.000001 0.000034 -0.000944 0.019280 + 10 C 0.003600 0.017719 0.000080 -0.001067 -0.001319 -0.118679 + 11 C 0.041214 -0.062371 0.015215 0.001280 0.010211 0.002591 + 12 C -0.176887 0.157036 -0.125493 -0.017126 -0.083655 0.300245 + 13 H -0.000084 0.004228 -0.034442 0.422428 -0.048316 0.009581 + 14 H 0.000672 -0.006206 -0.039458 0.410345 -0.031602 -0.001467 + 15 H 0.000027 0.002470 0.003794 -0.027406 0.418373 -0.054561 + 16 H -0.000040 -0.002881 0.002562 -0.022484 0.387604 -0.025628 + 17 H 0.000010 0.000519 0.000023 0.000090 -0.007288 -0.064110 + 18 H -0.000086 -0.000035 -0.000000 -0.000007 0.000100 -0.005025 + 19 H 0.017447 -0.009459 0.000683 -0.000028 0.000152 0.015475 + 7 8 9 10 11 12 + 1 O 0.000112 0.000106 -0.000000 0.003600 0.041214 -0.176887 + 2 C 0.008215 -0.006384 -0.000039 0.017719 -0.062371 0.157036 + 3 O 0.000385 -0.000192 -0.000001 0.000080 0.015215 -0.125493 + 4 C -0.000754 0.000377 0.000034 -0.001067 0.001280 -0.017126 + 5 C -0.043352 0.009757 -0.000944 -0.001319 0.010211 -0.083655 + 6 C 0.297241 0.088389 0.019280 -0.118679 0.002591 0.300245 + 7 C 5.376133 0.328977 -0.082348 0.058485 -0.115027 0.001619 + 8 C 0.328977 4.891059 0.371148 0.317373 0.104286 -0.128270 + 9 Br -0.082348 0.371148 34.819042 -0.085043 0.019008 -0.003177 + 10 C 0.058485 0.317373 -0.085043 5.192533 0.298403 0.062688 + 11 C -0.115027 0.104286 0.019008 0.298403 5.200922 0.252431 + 12 C 0.001619 -0.128270 -0.003177 0.062688 0.252431 5.866770 + 13 H -0.001235 -0.000027 -0.000000 0.000009 0.000102 0.004009 + 14 H 0.003439 0.000074 0.000000 -0.000162 0.001186 -0.014620 + 15 H 0.000943 0.000565 -0.000018 0.000319 -0.000555 0.008093 + 16 H 0.007602 -0.000637 0.000011 -0.000005 0.000604 -0.014765 + 17 H 0.445380 -0.059780 -0.003876 0.017000 -0.006571 0.021177 + 18 H 0.017467 -0.069273 -0.005409 0.458514 -0.061591 0.013289 + 19 H -0.003582 0.010385 -0.000193 -0.056545 0.444548 -0.055076 + 13 14 15 16 17 18 + 1 O -0.000084 0.000672 0.000027 -0.000040 0.000010 -0.000086 + 2 C 0.004228 -0.006206 0.002470 -0.002881 0.000519 -0.000035 + 3 O -0.034442 -0.039458 0.003794 0.002562 0.000023 -0.000000 + 4 C 0.422428 0.410345 -0.027406 -0.022484 0.000090 -0.000007 + 5 C -0.048316 -0.031602 0.418373 0.387604 -0.007288 0.000100 + 6 C 0.009581 -0.001467 -0.054561 -0.025628 -0.064110 -0.005025 + 7 C -0.001235 0.003439 0.000943 0.007602 0.445380 0.017467 + 8 C -0.000027 0.000074 0.000565 -0.000637 -0.059780 -0.069273 + 9 Br -0.000000 0.000000 -0.000018 0.000011 -0.003876 -0.005409 + 10 C 0.000009 -0.000162 0.000319 -0.000005 0.017000 0.458514 + 11 C 0.000102 0.001186 -0.000555 0.000604 -0.006571 -0.061591 + 12 C 0.004009 -0.014620 0.008093 -0.014765 0.021177 0.013289 + 13 H 0.561864 -0.036161 -0.000329 -0.007246 0.000029 0.000000 + 14 H -0.036161 0.597261 -0.002743 0.007724 -0.000141 -0.000000 + 15 H -0.000329 -0.002743 0.546554 -0.024440 0.002280 -0.000001 + 16 H -0.007246 0.007724 -0.024440 0.566743 -0.000004 -0.000002 + 17 H 0.000029 -0.000141 0.002280 -0.000004 0.520253 0.000109 + 18 H 0.000000 -0.000000 -0.000001 -0.000002 0.000109 0.512276 + 19 H -0.000005 0.000064 0.000005 0.000025 0.000008 -0.005783 + 19 + 1 O 0.017447 + 2 C -0.009459 + 3 O 0.000683 + 4 C -0.000028 + 5 C 0.000152 + 6 C 0.015475 + 7 C -0.003582 + 8 C 0.010385 + 9 Br -0.000193 + 10 C -0.056545 + 11 C 0.444548 + 12 C -0.055076 + 13 H -0.000005 + 14 H 0.000064 + 15 H 0.000005 + 16 H 0.000025 + 17 H 0.000008 + 18 H -0.005783 + 19 H 0.483759 + Mulliken charges: + 1 + 1 O -0.325579 + 2 C 0.362078 + 3 O -0.235010 + 4 C -0.034357 + 5 C -0.180576 + 6 C 0.068879 + 7 C -0.299700 + 8 C 0.142067 + 9 Br -0.047475 + 10 C -0.163900 + 11 C -0.145887 + 12 C -0.068288 + 13 H 0.125594 + 14 H 0.111795 + 15 H 0.126630 + 16 H 0.125257 + 17 H 0.134893 + 18 H 0.145457 + 19 H 0.158121 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.325579 + 2 C 0.362078 + 3 O -0.235010 + 4 C 0.203032 + 5 C 0.071311 + 6 C 0.068879 + 7 C -0.164807 + 8 C 0.142067 + 9 Br -0.047475 + 10 C -0.018443 + 11 C 0.012233 + 12 C -0.068288 + Electronic spatial extent (au): = 3412.5055 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4957 Y= -3.5175 Z= 0.6451 Tot= 3.8763 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -95.3000 YY= -76.0617 ZZ= -81.4341 + XY= 14.2721 XZ= -2.2822 YZ= 1.2625 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.0348 YY= 8.2036 ZZ= 2.8312 + XY= 14.2721 XZ= -2.2822 YZ= 1.2625 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 138.7356 YYY= -14.7139 ZZZ= -0.2144 XYY= 33.8887 + XXY= -48.4059 XXZ= 8.4848 XZZ= 19.2777 YZZ= -2.9506 + YYZ= 3.4695 XYZ= -1.1345 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3205.1843 YYYY= -711.4547 ZZZZ= -117.3352 XXXY= 144.6475 + XXXZ= -25.3715 YYYX= 45.6497 YYYZ= 5.8152 ZZZX= 1.7954 + ZZZY= -1.7262 XXYY= -647.0810 XXZZ= -513.1669 YYZZ= -146.9698 + XXYZ= 5.2668 YYXZ= -6.7546 ZZXY= -3.7762 + N-N= 9.155014096978D+02 E-N=-9.143634207606D+03 KE= 3.066034565236D+03 + There are a total of 437694 grid points. + ElSum from density= 111.9999891107 + ElSum from atomic densities= 111.9999879706 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 O 0.000000 4.137099 4.137099 0.063239 -0.089504 0.015676 + 2 C 0.000000 2.899005 2.899005 0.001730 -0.088726 0.014619 + 3 O 0.000000 4.064270 4.064270 0.117330 -0.035103 0.029896 + 4 C 0.000000 2.982306 2.982306 -0.031451 0.033329 -0.021323 + 5 C 0.000000 3.025910 3.025910 0.001971 -0.012385 0.002177 + 6 C 0.000000 2.993816 2.993816 -0.031727 -0.054867 -0.015878 + 7 C 0.000000 3.024676 3.024676 -0.004185 -0.053032 -0.011784 + 8 C 0.000000 2.992812 2.992812 0.055450 -0.004797 -0.000495 + 9 Br 0.000000 17.513753 17.513753 -0.041015 0.012537 -0.001507 + 10 C 0.000000 3.021755 3.021755 0.017608 0.057200 0.004663 + 11 C 0.000000 3.007578 3.007578 -0.018582 0.060128 0.001241 + 12 C 0.000000 3.012049 3.012049 -0.055958 0.010273 -0.006113 + 13 H 0.000000 0.473761 0.473761 -0.111610 -0.109412 -0.023445 + 14 H 0.000000 0.479495 0.479495 0.017845 -0.004520 0.146615 + 15 H 0.000000 0.475141 0.475141 0.052004 -0.134052 0.054900 + 16 H 0.000000 0.475822 0.475822 -0.033899 -0.029269 -0.148071 + 17 H 0.000000 0.475832 0.475832 0.043251 -0.150510 -0.016617 + 18 H 0.000000 0.473754 0.473754 0.081992 0.139947 0.016589 + 19 H 0.000000 0.471161 0.471161 -0.036837 0.153233 0.016595 + Tot 0.000000 55.999995 55.999995 0.087157 -0.299531 0.057738 + + Dip from Atomic Chgs 0.501257 -1.084383 0.196069 + Total Dipole 0.588414 -1.383914 0.253807 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.274199 0.000000 0.063239 -0.089504 0.015676 -0.318532 + 2 C 0.201990 0.000000 0.001730 -0.088726 0.014619 0.263462 + 3 O -0.128540 0.000000 0.117330 -0.035103 0.029896 -0.206378 + 4 C 0.035389 0.000000 -0.031451 0.033329 -0.021323 -0.045481 + 5 C -0.051820 0.000000 0.001971 -0.012385 0.002177 -0.152488 + 6 C 0.012368 0.000000 -0.031727 -0.054867 -0.015878 0.001367 + 7 C -0.049353 0.000000 -0.004185 -0.053032 -0.011784 -0.100949 + 8 C 0.014376 0.000000 0.055450 -0.004797 -0.000495 -0.007130 + 9 Br -0.027506 0.000000 -0.041015 0.012537 -0.001507 -0.012392 + 10 C -0.043511 0.000000 0.017608 0.057200 0.004663 -0.097383 + 11 C -0.015156 0.000000 -0.018582 0.060128 0.001241 -0.066838 + 12 C -0.024097 0.000000 -0.055958 0.010273 -0.006113 -0.025298 + 13 H 0.052479 0.000000 -0.111610 -0.109412 -0.023445 0.116779 + 14 H 0.041011 0.000000 0.017845 -0.004520 0.146615 0.104894 + 15 H 0.049717 0.000000 0.052004 -0.134052 0.054900 0.105977 + 16 H 0.048356 0.000000 -0.033899 -0.029269 -0.148071 0.105951 + 17 H 0.048335 0.000000 0.043251 -0.150510 -0.016617 0.106271 + 18 H 0.052492 0.000000 0.081992 0.139947 0.016589 0.109748 + 19 H 0.057678 0.000000 -0.036837 0.153233 0.016595 0.118430 + Tot 0.000011 0.000000 0.087157 -0.299531 0.057738 0.000011 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.274199 -0.318532 + 2 C 0.201990 0.263462 + 3 O -0.128540 -0.206378 + 4 C 0.128878 0.176192 + 5 C 0.046254 0.059441 + 6 C 0.012368 0.001367 + 7 C -0.001017 0.005322 + 8 C 0.014376 -0.007130 + 9 Br -0.027506 -0.012392 + 10 C 0.008981 0.012364 + 11 C 0.042522 0.051592 + 12 C -0.024097 -0.025298 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.431176278471E-02 + EQQ+QD+DD= 0.431176278471E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 165 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 165 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 165 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 301 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 301 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 301 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 495 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 93096 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 93096 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 93096 length 93096 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 93096 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 185761 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 279288 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 431 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 185761 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 93096 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 93096 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 93096 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 93096 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2141185 + + Job title: arbr32_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99999 -19.23335 + 2 O 1 s Val( 2s) 1.69713 -0.73297 + 3 O 1 s Ryd( 3s) 0.00026 1.24139 + 4 O 1 s Ryd( 4s) 0.00002 8.21742 + 5 O 1 s Ryd( 5s) 0.00000 38.71433 + 6 O 1 px Val( 2p) 1.79370 -0.32860 + 7 O 1 px Ryd( 3p) 0.00191 0.80509 + 8 O 1 px Ryd( 4p) 0.00005 3.44177 + 9 O 1 py Val( 2p) 1.59298 -0.31737 + 10 O 1 py Ryd( 3p) 0.00110 0.71338 + 11 O 1 py Ryd( 4p) 0.00015 3.91173 + 12 O 1 pz Val( 2p) 1.44277 -0.28809 + 13 O 1 pz Ryd( 3p) 0.00107 0.71759 + 14 O 1 pz Ryd( 4p) 0.00001 3.02770 + 15 O 1 dxy Ryd( 3d) 0.00569 2.17002 + 16 O 1 dxy Ryd( 4d) 0.00001 6.84262 + 17 O 1 dxz Ryd( 3d) 0.00128 1.74141 + 18 O 1 dxz Ryd( 4d) 0.00001 6.45511 + 19 O 1 dyz Ryd( 3d) 0.00454 1.92182 + 20 O 1 dyz Ryd( 4d) 0.00001 6.62147 + 21 O 1 dx2y2 Ryd( 3d) 0.00604 2.18473 + 22 O 1 dx2y2 Ryd( 4d) 0.00002 6.85249 + 23 O 1 dz2 Ryd( 3d) 0.00240 1.90071 + 24 O 1 dz2 Ryd( 4d) 0.00000 6.65233 + 25 O 1 f(0) Ryd( 4f) 0.00004 5.57813 + 26 O 1 f(c1) Ryd( 4f) 0.00001 5.42134 + 27 O 1 f(s1) Ryd( 4f) 0.00004 5.84559 + 28 O 1 f(c2) Ryd( 4f) 0.00006 5.69220 + 29 O 1 f(s2) Ryd( 4f) 0.00008 5.69476 + 30 O 1 f(c3) Ryd( 4f) 0.00011 6.11964 + 31 O 1 f(s3) Ryd( 4f) 0.00018 6.25848 + + 32 C 2 s Cor( 1s) 1.99999 -10.42104 + 33 C 2 s Val( 2s) 0.79840 -0.09101 + 34 C 2 s Ryd( 3s) 0.00593 1.85222 + 35 C 2 s Ryd( 4s) 0.00028 3.53422 + 36 C 2 s Ryd( 5s) 0.00000 18.65262 + 37 C 2 px Val( 2p) 0.89007 -0.01273 + 38 C 2 px Ryd( 4p) 0.00756 1.37837 + 39 C 2 px Ryd( 3p) 0.00019 1.28280 + 40 C 2 py Val( 2p) 0.75021 0.03762 + 41 C 2 py Ryd( 4p) 0.01056 1.42105 + 42 C 2 py Ryd( 3p) 0.00014 1.05091 + 43 C 2 pz Val( 2p) 0.76421 -0.11203 + 44 C 2 pz Ryd( 4p) 0.00096 1.03506 + 45 C 2 pz Ryd( 3p) 0.00019 0.89342 + 46 C 2 dxy Ryd( 4d) 0.00136 3.83410 + 47 C 2 dxy Ryd( 3d) 0.00063 3.23697 + 48 C 2 dxz Ryd( 4d) 0.00081 2.66681 + 49 C 2 dxz Ryd( 3d) 0.00007 2.24590 + 50 C 2 dyz Ryd( 4d) 0.00257 2.82827 + 51 C 2 dyz Ryd( 3d) 0.00041 2.23086 + 52 C 2 dx2y2 Ryd( 4d) 0.00172 3.70825 + 53 C 2 dx2y2 Ryd( 3d) 0.00041 3.06593 + 54 C 2 dz2 Ryd( 4d) 0.00035 3.28235 + 55 C 2 dz2 Ryd( 3d) 0.00025 2.56906 + 56 C 2 f(0) Ryd( 4f) 0.00020 3.45073 + 57 C 2 f(c1) Ryd( 4f) 0.00013 3.48842 + 58 C 2 f(s1) Ryd( 4f) 0.00013 3.51135 + 59 C 2 f(c2) Ryd( 4f) 0.00002 3.45571 + 60 C 2 f(s2) Ryd( 4f) 0.00002 3.52320 + 61 C 2 f(c3) Ryd( 4f) 0.00031 3.99876 + 62 C 2 f(s3) Ryd( 4f) 0.00012 4.25178 + + 63 O 3 s Cor( 1s) 1.99999 -19.30080 + 64 O 3 s Val( 2s) 1.60864 -0.79027 + 65 O 3 s Ryd( 3s) 0.00136 1.97953 + 66 O 3 s Ryd( 4s) 0.00007 6.84002 + 67 O 3 s Ryd( 5s) 0.00000 39.67093 + 68 O 3 px Val( 2p) 1.71847 -0.39478 + 69 O 3 px Ryd( 3p) 0.00213 0.75646 + 70 O 3 px Ryd( 4p) 0.00028 3.54802 + 71 O 3 py Val( 2p) 1.35078 -0.31595 + 72 O 3 py Ryd( 3p) 0.00161 1.10493 + 73 O 3 py Ryd( 4p) 0.00008 3.87387 + 74 O 3 pz Val( 2p) 1.76754 -0.39736 + 75 O 3 pz Ryd( 3p) 0.00274 0.75941 + 76 O 3 pz Ryd( 4p) 0.00006 2.98715 + 77 O 3 dxy Ryd( 3d) 0.00575 2.39935 + 78 O 3 dxy Ryd( 4d) 0.00004 6.72490 + 79 O 3 dxz Ryd( 3d) 0.00340 1.88260 + 80 O 3 dxz Ryd( 4d) 0.00002 6.54639 + 81 O 3 dyz Ryd( 3d) 0.00081 2.09796 + 82 O 3 dyz Ryd( 4d) 0.00005 6.64185 + 83 O 3 dx2y2 Ryd( 3d) 0.00206 2.38506 + 84 O 3 dx2y2 Ryd( 4d) 0.00005 6.77607 + 85 O 3 dz2 Ryd( 3d) 0.00260 2.05062 + 86 O 3 dz2 Ryd( 4d) 0.00001 6.67586 + 87 O 3 f(0) Ryd( 4f) 0.00009 5.57574 + 88 O 3 f(c1) Ryd( 4f) 0.00003 5.47542 + 89 O 3 f(s1) Ryd( 4f) 0.00008 5.73868 + 90 O 3 f(c2) Ryd( 4f) 0.00004 5.56012 + 91 O 3 f(s2) Ryd( 4f) 0.00004 5.79522 + 92 O 3 f(c3) Ryd( 4f) 0.00009 6.09535 + 93 O 3 f(s3) Ryd( 4f) 0.00005 6.16283 + + 94 C 4 s Cor( 1s) 1.99999 -10.36204 + 95 C 4 s Val( 2s) 1.03415 -0.24699 + 96 C 4 s Ryd( 3s) 0.00177 1.51114 + 97 C 4 s Ryd( 4s) 0.00003 1.86140 + 98 C 4 s Ryd( 5s) 0.00000 21.40314 + 99 C 4 px Val( 2p) 1.05334 -0.11564 + 100 C 4 px Ryd( 3p) 0.00338 1.10099 + 101 C 4 px Ryd( 4p) 0.00032 1.36632 + 102 C 4 py Val( 2p) 0.85157 -0.09370 + 103 C 4 py Ryd( 3p) 0.00273 1.06781 + 104 C 4 py Ryd( 4p) 0.00017 1.26501 + 105 C 4 pz Val( 2p) 1.11276 -0.13569 + 106 C 4 pz Ryd( 3p) 0.00063 1.01830 + 107 C 4 pz Ryd( 4p) 0.00016 1.22319 + 108 C 4 dxy Ryd( 3d) 0.00125 2.24404 + 109 C 4 dxy Ryd( 4d) 0.00028 3.39668 + 110 C 4 dxz Ryd( 3d) 0.00107 2.13351 + 111 C 4 dxz Ryd( 4d) 0.00020 3.13286 + 112 C 4 dyz Ryd( 3d) 0.00116 1.93467 + 113 C 4 dyz Ryd( 4d) 0.00010 2.94053 + 114 C 4 dx2y2 Ryd( 3d) 0.00086 2.13979 + 115 C 4 dx2y2 Ryd( 4d) 0.00020 3.13949 + 116 C 4 dz2 Ryd( 3d) 0.00142 2.12902 + 117 C 4 dz2 Ryd( 4d) 0.00012 3.29946 + 118 C 4 f(0) Ryd( 4f) 0.00026 3.82304 + 119 C 4 f(c1) Ryd( 4f) 0.00007 3.59043 + 120 C 4 f(s1) Ryd( 4f) 0.00001 3.50283 + 121 C 4 f(c2) Ryd( 4f) 0.00003 3.48387 + 122 C 4 f(s2) Ryd( 4f) 0.00003 3.57344 + 123 C 4 f(c3) Ryd( 4f) 0.00013 3.77332 + 124 C 4 f(s3) Ryd( 4f) 0.00012 3.77725 + + 125 C 5 s Cor( 1s) 1.99999 -10.31708 + 126 C 5 s Val( 2s) 1.05425 -0.23531 + 127 C 5 s Ryd( 3s) 0.00087 1.50487 + 128 C 5 s Ryd( 4s) 0.00002 2.91556 + 129 C 5 s Ryd( 5s) 0.00000 20.39726 + 130 C 5 px Val( 2p) 1.06145 -0.11123 + 131 C 5 px Ryd( 3p) 0.00143 1.01002 + 132 C 5 px Ryd( 4p) 0.00015 1.52827 + 133 C 5 py Val( 2p) 1.13975 -0.13230 + 134 C 5 py Ryd( 3p) 0.00161 0.91660 + 135 C 5 py Ryd( 4p) 0.00023 1.54112 + 136 C 5 pz Val( 2p) 1.18601 -0.14596 + 137 C 5 pz Ryd( 3p) 0.00066 0.94992 + 138 C 5 pz Ryd( 4p) 0.00011 1.49129 + 139 C 5 dxy Ryd( 3d) 0.00131 2.22025 + 140 C 5 dxy Ryd( 4d) 0.00012 3.86963 + 141 C 5 dxz Ryd( 3d) 0.00113 1.86833 + 142 C 5 dxz Ryd( 4d) 0.00007 3.39854 + 143 C 5 dyz Ryd( 3d) 0.00089 1.73886 + 144 C 5 dyz Ryd( 4d) 0.00012 3.21186 + 145 C 5 dx2y2 Ryd( 3d) 0.00051 1.95281 + 146 C 5 dx2y2 Ryd( 4d) 0.00027 3.51372 + 147 C 5 dz2 Ryd( 3d) 0.00143 1.98522 + 148 C 5 dz2 Ryd( 4d) 0.00007 3.62498 + 149 C 5 f(0) Ryd( 4f) 0.00031 3.74057 + 150 C 5 f(c1) Ryd( 4f) 0.00010 3.56813 + 151 C 5 f(s1) Ryd( 4f) 0.00005 3.42754 + 152 C 5 f(c2) Ryd( 4f) 0.00004 3.50070 + 153 C 5 f(s2) Ryd( 4f) 0.00006 3.56010 + 154 C 5 f(c3) Ryd( 4f) 0.00025 3.77509 + 155 C 5 f(s3) Ryd( 4f) 0.00011 3.69996 + + 156 C 6 s Cor( 1s) 1.99999 -10.33130 + 157 C 6 s Val( 2s) 0.90870 -0.11638 + 158 C 6 s Ryd( 3s) 0.00094 1.47741 + 159 C 6 s Ryd( 4s) 0.00017 2.11581 + 160 C 6 s Ryd( 5s) 0.00000 20.08792 + 161 C 6 px Val( 2p) 1.04753 -0.03828 + 162 C 6 px Ryd( 3p) 0.00325 1.33462 + 163 C 6 px Ryd( 4p) 0.00020 2.27395 + 164 C 6 py Val( 2p) 1.03073 -0.03919 + 165 C 6 py Ryd( 3p) 0.00413 1.25794 + 166 C 6 py Ryd( 4p) 0.00014 2.14156 + 167 C 6 pz Val( 2p) 0.95920 -0.12865 + 168 C 6 pz Ryd( 3p) 0.00162 0.77697 + 169 C 6 pz Ryd( 4p) 0.00008 1.43122 + 170 C 6 dxy Ryd( 3d) 0.00072 3.04897 + 171 C 6 dxy Ryd( 4d) 0.00073 4.24028 + 172 C 6 dxz Ryd( 3d) 0.00028 1.97956 + 173 C 6 dxz Ryd( 4d) 0.00022 3.23057 + 174 C 6 dyz Ryd( 3d) 0.00030 2.00781 + 175 C 6 dyz Ryd( 4d) 0.00022 3.17416 + 176 C 6 dx2y2 Ryd( 3d) 0.00086 3.23371 + 177 C 6 dx2y2 Ryd( 4d) 0.00060 4.24445 + 178 C 6 dz2 Ryd( 3d) 0.00094 3.23891 + 179 C 6 dz2 Ryd( 4d) 0.00006 3.66651 + 180 C 6 f(0) Ryd( 4f) 0.00042 3.35467 + 181 C 6 f(c1) Ryd( 4f) 0.00046 3.45797 + 182 C 6 f(s1) Ryd( 4f) 0.00040 3.40554 + 183 C 6 f(c2) Ryd( 4f) 0.00003 3.38752 + 184 C 6 f(s2) Ryd( 4f) 0.00006 3.42991 + 185 C 6 f(c3) Ryd( 4f) 0.00050 3.98183 + 186 C 6 f(s3) Ryd( 4f) 0.00021 3.98473 + + 187 C 7 s Cor( 1s) 1.99999 -10.31690 + 188 C 7 s Val( 2s) 0.96958 -0.14728 + 189 C 7 s Ryd( 3s) 0.00095 1.81598 + 190 C 7 s Ryd( 4s) 0.00013 2.21183 + 191 C 7 s Ryd( 5s) 0.00000 20.11926 + 192 C 7 px Val( 2p) 1.06887 -0.05709 + 193 C 7 px Ryd( 3p) 0.00441 1.03930 + 194 C 7 px Ryd( 4p) 0.00028 1.94151 + 195 C 7 py Val( 2p) 1.17212 -0.09793 + 196 C 7 py Ryd( 3p) 0.00378 1.17967 + 197 C 7 py Ryd( 4p) 0.00018 1.98179 + 198 C 7 pz Val( 2p) 1.01391 -0.13957 + 199 C 7 pz Ryd( 3p) 0.00122 0.70210 + 200 C 7 pz Ryd( 4p) 0.00017 1.35236 + 201 C 7 dxy Ryd( 3d) 0.00149 2.42183 + 202 C 7 dxy Ryd( 4d) 0.00037 3.91925 + 203 C 7 dxz Ryd( 3d) 0.00020 1.70866 + 204 C 7 dxz Ryd( 4d) 0.00014 3.10518 + 205 C 7 dyz Ryd( 3d) 0.00051 1.55178 + 206 C 7 dyz Ryd( 4d) 0.00006 2.97082 + 207 C 7 dx2y2 Ryd( 3d) 0.00184 2.35909 + 208 C 7 dx2y2 Ryd( 4d) 0.00023 3.89668 + 209 C 7 dz2 Ryd( 3d) 0.00126 2.00864 + 210 C 7 dz2 Ryd( 4d) 0.00002 3.50520 + 211 C 7 f(0) Ryd( 4f) 0.00052 3.23648 + 212 C 7 f(c1) Ryd( 4f) 0.00039 3.45797 + 213 C 7 f(s1) Ryd( 4f) 0.00051 3.35641 + 214 C 7 f(c2) Ryd( 4f) 0.00004 3.31894 + 215 C 7 f(s2) Ryd( 4f) 0.00005 3.32119 + 216 C 7 f(c3) Ryd( 4f) 0.00059 3.97631 + 217 C 7 f(s3) Ryd( 4f) 0.00022 3.79797 + + 218 C 8 s Cor( 1s) 1.99999 -10.36735 + 219 C 8 s Val( 2s) 0.98030 -0.21151 + 220 C 8 s Ryd( 3s) 0.00096 2.16402 + 221 C 8 s Ryd( 4s) 0.00046 2.42721 + 222 C 8 s Ryd( 5s) 0.00001 17.15711 + 223 C 8 px Val( 2p) 0.95039 -0.12207 + 224 C 8 px Ryd( 3p) 0.00514 1.35960 + 225 C 8 px Ryd( 4p) 0.00095 2.19838 + 226 C 8 py Val( 2p) 1.05913 -0.06222 + 227 C 8 py Ryd( 3p) 0.00487 1.14039 + 228 C 8 py Ryd( 4p) 0.00014 2.15890 + 229 C 8 pz Val( 2p) 1.03881 -0.16528 + 230 C 8 pz Ryd( 3p) 0.00137 0.88524 + 231 C 8 pz Ryd( 4p) 0.00036 1.23113 + 232 C 8 dxy Ryd( 3d) 0.00164 2.19095 + 233 C 8 dxy Ryd( 4d) 0.00030 4.03369 + 234 C 8 dxz Ryd( 3d) 0.00159 1.34008 + 235 C 8 dxz Ryd( 4d) 0.00016 3.22412 + 236 C 8 dyz Ryd( 3d) 0.00034 1.62981 + 237 C 8 dyz Ryd( 4d) 0.00016 3.35495 + 238 C 8 dx2y2 Ryd( 3d) 0.00207 2.32978 + 239 C 8 dx2y2 Ryd( 4d) 0.00042 4.07478 + 240 C 8 dz2 Ryd( 3d) 0.00204 2.10843 + 241 C 8 dz2 Ryd( 4d) 0.00011 3.59736 + 242 C 8 f(0) Ryd( 4f) 0.00064 3.21160 + 243 C 8 f(c1) Ryd( 4f) 0.00058 3.18032 + 244 C 8 f(s1) Ryd( 4f) 0.00047 3.43886 + 245 C 8 f(c2) Ryd( 4f) 0.00006 3.23545 + 246 C 8 f(s2) Ryd( 4f) 0.00003 3.34045 + 247 C 8 f(c3) Ryd( 4f) 0.00068 3.82814 + 248 C 8 f(s3) Ryd( 4f) 0.00028 3.78172 + + 249 Br 9 s Cor( 1s) 2.00000 -468.39533 + 250 Br 9 s Cor( 2s) 2.00000 -71.72848 + 251 Br 9 s Cor( 3s) 1.99999 -14.54052 + 252 Br 9 s Val( 4s) 1.85891 -0.77868 + 253 Br 9 s Ryd( 5s) 0.00124 1.21737 + 254 Br 9 s Ryd( 6s) 0.00000 7.50823 + 255 Br 9 px Cor( 2p) 2.00000 -42.09233 + 256 Br 9 px Cor( 3p) 2.00000 -21.04244 + 257 Br 9 px Val( 4p) 1.17091 -0.26425 + 258 Br 9 px Ryd( 5p) 0.00233 0.60347 + 259 Br 9 px Ryd( 6p) 0.00003 1.68041 + 260 Br 9 py Cor( 2p) 2.00000 -42.08525 + 261 Br 9 py Cor( 3p) 2.00000 -21.03470 + 262 Br 9 py Val( 4p) 1.95342 -0.37774 + 263 Br 9 py Ryd( 5p) 0.00084 0.57497 + 264 Br 9 py Ryd( 6p) 0.00001 1.56842 + 265 Br 9 pz Cor( 2p) 2.00000 -42.08536 + 266 Br 9 pz Cor( 3p) 2.00000 -21.03481 + 267 Br 9 pz Val( 4p) 1.93406 -0.37714 + 268 Br 9 pz Ryd( 5p) 0.00129 0.53994 + 269 Br 9 pz Ryd( 6p) 0.00003 1.52913 + 270 Br 9 dxy Cor( 3d) 1.99999 -2.75368 + 271 Br 9 dxy Ryd( 4d) 0.00093 1.19159 + 272 Br 9 dxy Ryd( 5d) 0.00003 1.50985 + 273 Br 9 dxy Ryd( 6d) 0.00000 4.41581 + 274 Br 9 dxz Cor( 3d) 1.99999 -2.75376 + 275 Br 9 dxz Ryd( 4d) 0.00215 0.88295 + 276 Br 9 dxz Ryd( 5d) 0.00001 1.35122 + 277 Br 9 dxz Ryd( 6d) 0.00000 4.19310 + 278 Br 9 dyz Cor( 3d) 2.00000 -2.74464 + 279 Br 9 dyz Ryd( 4d) 0.00013 0.67843 + 280 Br 9 dyz Ryd( 5d) 0.00003 1.21998 + 281 Br 9 dyz Ryd( 6d) 0.00000 4.05669 + 282 Br 9 dx2y2 Cor( 3d) 1.99999 -2.75387 + 283 Br 9 dx2y2 Ryd( 5d) 0.00191 1.68256 + 284 Br 9 dx2y2 Ryd( 4d) 0.00003 1.41277 + 285 Br 9 dx2y2 Ryd( 6d) 0.00001 4.53848 + 286 Br 9 dz2 Cor( 3d) 1.99999 -2.74782 + 287 Br 9 dz2 Ryd( 4d) 0.00061 1.07515 + 288 Br 9 dz2 Ryd( 5d) 0.00003 1.32797 + 289 Br 9 dz2 Ryd( 6d) 0.00000 4.31260 + 290 Br 9 f(0) Ryd( 4f) 0.00008 1.78292 + 291 Br 9 f(c1) Ryd( 4f) 0.00007 2.08067 + 292 Br 9 f(s1) Ryd( 4f) 0.00001 1.67371 + 293 Br 9 f(c2) Ryd( 4f) 0.00010 1.89485 + 294 Br 9 f(s2) Ryd( 4f) 0.00002 1.74992 + 295 Br 9 f(c3) Ryd( 4f) 0.00013 2.18765 + 296 Br 9 f(s3) Ryd( 4f) 0.00012 2.24356 + + 297 C 10 s Cor( 1s) 1.99999 -10.31438 + 298 C 10 s Val( 2s) 0.97890 -0.15284 + 299 C 10 s Ryd( 3s) 0.00092 1.50906 + 300 C 10 s Ryd( 4s) 0.00006 2.47703 + 301 C 10 s Ryd( 5s) 0.00000 21.24723 + 302 C 10 px Val( 2p) 1.10635 -0.06358 + 303 C 10 px Ryd( 3p) 0.00487 1.12769 + 304 C 10 px Ryd( 4p) 0.00028 1.93675 + 305 C 10 py Val( 2p) 1.13448 -0.08383 + 306 C 10 py Ryd( 3p) 0.00300 1.08721 + 307 C 10 py Ryd( 4p) 0.00014 1.96714 + 308 C 10 pz Val( 2p) 1.00737 -0.13592 + 309 C 10 pz Ryd( 3p) 0.00141 0.71442 + 310 C 10 pz Ryd( 4p) 0.00018 1.31811 + 311 C 10 dxy Ryd( 3d) 0.00080 2.39198 + 312 C 10 dxy Ryd( 4d) 0.00047 3.88137 + 313 C 10 dxz Ryd( 3d) 0.00034 1.67914 + 314 C 10 dxz Ryd( 4d) 0.00009 2.96303 + 315 C 10 dyz Ryd( 3d) 0.00041 1.63163 + 316 C 10 dyz Ryd( 4d) 0.00007 2.94990 + 317 C 10 dx2y2 Ryd( 3d) 0.00231 2.40448 + 318 C 10 dx2y2 Ryd( 4d) 0.00008 3.73275 + 319 C 10 dz2 Ryd( 3d) 0.00120 2.00524 + 320 C 10 dz2 Ryd( 4d) 0.00002 3.43189 + 321 C 10 f(0) Ryd( 4f) 0.00048 3.24184 + 322 C 10 f(c1) Ryd( 4f) 0.00043 3.44547 + 323 C 10 f(s1) Ryd( 4f) 0.00047 3.36844 + 324 C 10 f(c2) Ryd( 4f) 0.00002 3.32703 + 325 C 10 f(s2) Ryd( 4f) 0.00005 3.30655 + 326 C 10 f(c3) Ryd( 4f) 0.00054 3.96401 + 327 C 10 f(s3) Ryd( 4f) 0.00023 3.77374 + + 328 C 11 s Cor( 1s) 1.99999 -10.31567 + 329 C 11 s Val( 2s) 0.97327 -0.14196 + 330 C 11 s Ryd( 3s) 0.00097 1.91664 + 331 C 11 s Ryd( 4s) 0.00004 2.22011 + 332 C 11 s Ryd( 5s) 0.00000 19.01585 + 333 C 11 px Val( 2p) 1.05239 -0.03501 + 334 C 11 px Ryd( 3p) 0.00367 1.19457 + 335 C 11 px Ryd( 4p) 0.00011 1.91769 + 336 C 11 py Val( 2p) 1.15593 -0.07261 + 337 C 11 py Ryd( 3p) 0.00447 1.21803 + 338 C 11 py Ryd( 4p) 0.00011 2.16593 + 339 C 11 pz Val( 2p) 0.93274 -0.12337 + 340 C 11 pz Ryd( 3p) 0.00103 0.77710 + 341 C 11 pz Ryd( 4p) 0.00015 1.28575 + 342 C 11 dxy Ryd( 3d) 0.00129 2.61628 + 343 C 11 dxy Ryd( 4d) 0.00037 3.92471 + 344 C 11 dxz Ryd( 3d) 0.00028 1.82791 + 345 C 11 dxz Ryd( 4d) 0.00013 3.03107 + 346 C 11 dyz Ryd( 3d) 0.00039 1.69855 + 347 C 11 dyz Ryd( 4d) 0.00005 2.91448 + 348 C 11 dx2y2 Ryd( 3d) 0.00104 2.66601 + 349 C 11 dx2y2 Ryd( 4d) 0.00045 3.91106 + 350 C 11 dz2 Ryd( 3d) 0.00104 2.13583 + 351 C 11 dz2 Ryd( 4d) 0.00002 3.48269 + 352 C 11 f(0) Ryd( 4f) 0.00037 3.28493 + 353 C 11 f(c1) Ryd( 4f) 0.00036 3.50207 + 354 C 11 f(s1) Ryd( 4f) 0.00043 3.41018 + 355 C 11 f(c2) Ryd( 4f) 0.00003 3.37033 + 356 C 11 f(s2) Ryd( 4f) 0.00003 3.37234 + 357 C 11 f(c3) Ryd( 4f) 0.00048 4.07823 + 358 C 11 f(s3) Ryd( 4f) 0.00021 3.86264 + + 359 C 12 s Cor( 1s) 1.99999 -10.31878 + 360 C 12 s Val( 2s) 0.94165 -0.12670 + 361 C 12 s Ryd( 4s) 0.00146 1.82251 + 362 C 12 s Ryd( 3s) 0.00015 1.70424 + 363 C 12 s Ryd( 5s) 0.00000 19.91528 + 364 C 12 px Val( 2p) 1.07659 -0.06594 + 365 C 12 px Ryd( 3p) 0.00530 1.24328 + 366 C 12 px Ryd( 4p) 0.00025 2.41743 + 367 C 12 py Val( 2p) 1.08874 -0.05148 + 368 C 12 py Ryd( 3p) 0.00298 1.28495 + 369 C 12 py Ryd( 4p) 0.00029 2.13792 + 370 C 12 pz Val( 2p) 1.06377 -0.14320 + 371 C 12 pz Ryd( 3p) 0.00115 0.74570 + 372 C 12 pz Ryd( 4p) 0.00009 1.46646 + 373 C 12 dxy Ryd( 3d) 0.00119 3.21248 + 374 C 12 dxy Ryd( 4d) 0.00027 4.43258 + 375 C 12 dxz Ryd( 3d) 0.00024 1.80161 + 376 C 12 dxz Ryd( 4d) 0.00010 3.18979 + 377 C 12 dyz Ryd( 3d) 0.00049 1.93459 + 378 C 12 dyz Ryd( 4d) 0.00019 3.27120 + 379 C 12 dx2y2 Ryd( 3d) 0.00149 3.18610 + 380 C 12 dx2y2 Ryd( 4d) 0.00047 4.33111 + 381 C 12 dz2 Ryd( 3d) 0.00101 3.08461 + 382 C 12 dz2 Ryd( 4d) 0.00003 3.73729 + 383 C 12 f(0) Ryd( 4f) 0.00061 3.31268 + 384 C 12 f(c1) Ryd( 4f) 0.00047 3.40001 + 385 C 12 f(s1) Ryd( 4f) 0.00047 3.44995 + 386 C 12 f(c2) Ryd( 4f) 0.00005 3.37666 + 387 C 12 f(s2) Ryd( 4f) 0.00007 3.35268 + 388 C 12 f(c3) Ryd( 4f) 0.00063 4.03071 + 389 C 12 f(s3) Ryd( 4f) 0.00025 3.97107 + + 390 H 13 s Val( 1s) 0.79673 0.01789 + 391 H 13 s Ryd( 2s) 0.00044 0.78163 + 392 H 13 s Ryd( 3s) 0.00003 1.90200 + 393 H 13 px Ryd( 2p) 0.00058 2.68234 + 394 H 13 py Ryd( 2p) 0.00045 2.63465 + 395 H 13 pz Ryd( 2p) 0.00008 2.27310 + + 396 H 14 s Val( 1s) 0.82034 0.00251 + 397 H 14 s Ryd( 2s) 0.00093 0.63947 + 398 H 14 s Ryd( 3s) 0.00003 2.10259 + 399 H 14 px Ryd( 2p) 0.00010 2.31967 + 400 H 14 py Ryd( 2p) 0.00009 2.27780 + 401 H 14 pz Ryd( 2p) 0.00089 2.94728 + + 402 H 15 s Val( 1s) 0.77111 0.02288 + 403 H 15 s Ryd( 2s) 0.00047 0.82078 + 404 H 15 s Ryd( 3s) 0.00003 1.90143 + 405 H 15 px Ryd( 2p) 0.00021 2.51500 + 406 H 15 py Ryd( 2p) 0.00060 2.88701 + 407 H 15 pz Ryd( 2p) 0.00013 2.36597 + + 408 H 16 s Val( 1s) 0.77059 0.02433 + 409 H 16 s Ryd( 2s) 0.00092 0.80798 + 410 H 16 s Ryd( 3s) 0.00002 1.91016 + 411 H 16 px Ryd( 2p) 0.00011 2.44046 + 412 H 16 py Ryd( 2p) 0.00008 2.41091 + 413 H 16 pz Ryd( 2p) 0.00074 2.91564 + + 414 H 17 s Val( 1s) 0.77002 0.04304 + 415 H 17 s Ryd( 2s) 0.00076 0.67626 + 416 H 17 s Ryd( 3s) 0.00009 2.10112 + 417 H 17 px Ryd( 2p) 0.00017 2.63992 + 418 H 17 py Ryd( 2p) 0.00053 2.94095 + 419 H 17 pz Ryd( 2p) 0.00013 2.21143 + + 420 H 18 s Val( 1s) 0.76551 0.05306 + 421 H 18 s Ryd( 2s) 0.00051 0.62935 + 422 H 18 s Ryd( 3s) 0.00010 2.12098 + 423 H 18 px Ryd( 2p) 0.00030 2.71895 + 424 H 18 py Ryd( 2p) 0.00040 2.81877 + 425 H 18 pz Ryd( 2p) 0.00012 2.20633 + + 426 H 19 s Val( 1s) 0.75387 0.07131 + 427 H 19 s Ryd( 2s) 0.00045 1.14241 + 428 H 19 s Ryd( 3s) 0.00010 1.64808 + 429 H 19 px Ryd( 2p) 0.00021 2.65211 + 430 H 19 py Ryd( 2p) 0.00054 2.94930 + 431 H 19 pz Ryd( 2p) 0.00009 2.21502 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.55167 1.99999 6.52658 0.02509 8.55167 + C 2 0.76178 1.99999 3.20289 0.03535 5.23822 + O 3 -0.46895 1.99999 6.44542 0.02353 8.46895 + C 4 -0.06831 1.99999 4.05183 0.01650 6.06831 + C 5 -0.45339 1.99999 4.44146 0.01195 6.45339 + C 6 0.03632 1.99999 3.94616 0.01753 5.96368 + C 7 -0.24406 1.99999 4.22448 0.01959 6.24406 + C 8 -0.05445 1.99999 4.02863 0.02584 6.05445 + Br 9 0.07060 27.99995 6.91730 0.01215 34.92940 + C 10 -0.24599 1.99999 4.22711 0.01889 6.24599 + C 11 -0.13187 1.99999 4.11433 0.01755 6.13187 + C 12 -0.19043 1.99999 4.17075 0.01970 6.19043 + H 13 0.20169 0.00000 0.79673 0.00158 0.79831 + H 14 0.17762 0.00000 0.82034 0.00205 0.82238 + H 15 0.22746 0.00000 0.77111 0.00143 0.77254 + H 16 0.22754 0.00000 0.77059 0.00187 0.77246 + H 17 0.22829 0.00000 0.77002 0.00168 0.77171 + H 18 0.23307 0.00000 0.76551 0.00142 0.76693 + H 19 0.24475 0.00000 0.75387 0.00138 0.75525 + ==================================================================== + * Total * 0.00000 49.99982 61.74511 0.25506 112.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99982 ( 99.9996% of 50) + Valence 61.74511 ( 99.5889% of 62) + Natural Minimal Basis 111.74494 ( 99.7723% of 112) + Natural Rydberg Basis 0.25506 ( 0.2277% of 112) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.70)2p( 4.83)3d( 0.02) + C 2 [core]2s( 0.80)2p( 2.40)3s( 0.01)4p( 0.02)4d( 0.01) + O 3 [core]2s( 1.61)2p( 4.84)3p( 0.01)3d( 0.01) + C 4 [core]2s( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) + C 5 [core]2s( 1.05)2p( 3.39)3d( 0.01) + C 6 [core]2s( 0.91)2p( 3.04)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.25)3p( 0.01)3d( 0.01) + C 8 [core]2s( 0.98)2p( 3.05)3p( 0.01)3d( 0.01) + Br 9 [core]4s( 1.86)4p( 5.06) + C 10 [core]2s( 0.98)2p( 3.25)3p( 0.01)3d( 0.01) + C 11 [core]2s( 0.97)2p( 3.14)3p( 0.01) + C 12 [core]2s( 0.94)2p( 3.23)3p( 0.01) + H 13 1s( 0.80) + H 14 1s( 0.82) + H 15 1s( 0.77) + H 16 1s( 0.77) + H 17 1s( 0.77) + H 18 1s( 0.77) + H 19 1s( 0.75) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.7638 0.1506 0.0185 0.0018 0.0263 0.0018 0.0107 0.0020 + 2. C 1.7638 0.0000 1.0314 0.0063 0.0036 0.0095 0.0089 0.0045 0.0018 + 3. O 0.1506 1.0314 0.0000 0.9118 0.0197 0.0070 0.0006 0.0025 0.0005 + 4. C 0.0185 0.0063 0.9118 0.0000 1.0121 0.0060 0.0082 0.0004 0.0005 + 5. C 0.0018 0.0036 0.0197 1.0121 0.0000 1.0192 0.0072 0.0084 0.0011 + 6. C 0.0263 0.0095 0.0070 0.0060 1.0192 0.0000 1.4051 0.0117 0.0172 + 7. C 0.0018 0.0089 0.0006 0.0082 0.0072 1.4051 0.0000 1.4144 0.0457 + 8. C 0.0107 0.0045 0.0025 0.0004 0.0084 0.0117 1.4144 0.0000 1.0537 + 9. Br 0.0020 0.0018 0.0005 0.0005 0.0011 0.0172 0.0457 1.0537 0.0000 + 10. C 0.0011 0.0086 0.0011 0.0013 0.0017 0.1015 0.0111 1.3945 0.0436 + 11. C 0.0192 0.0106 0.0108 0.0010 0.0095 0.0111 0.1093 0.0126 0.0179 + 12. C 0.0551 0.9871 0.0257 0.0036 0.0073 1.3709 0.0097 0.0929 0.0141 + 13. H 0.0012 0.0063 0.0100 0.9287 0.0009 0.0082 0.0004 0.0003 0.0001 + 14. H 0.0033 0.0031 0.0186 0.9280 0.0020 0.0010 0.0004 0.0000 0.0000 + 15. H 0.0012 0.0007 0.0100 0.0033 0.9161 0.0016 0.0026 0.0004 0.0001 + 16. H 0.0006 0.0002 0.0017 0.0020 0.9022 0.0018 0.0107 0.0001 0.0001 + 17. H 0.0005 0.0002 0.0000 0.0004 0.0024 0.0032 0.9134 0.0027 0.0043 + 18. H 0.0001 0.0002 0.0004 0.0000 0.0004 0.0008 0.0097 0.0024 0.0041 + 19. H 0.0016 0.0025 0.0010 0.0000 0.0003 0.0089 0.0006 0.0082 0.0011 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0011 0.0192 0.0551 0.0012 0.0033 0.0012 0.0006 0.0005 0.0001 + 2. C 0.0086 0.0106 0.9871 0.0063 0.0031 0.0007 0.0002 0.0002 0.0002 + 3. O 0.0011 0.0108 0.0257 0.0100 0.0186 0.0100 0.0017 0.0000 0.0004 + 4. C 0.0013 0.0010 0.0036 0.9287 0.9280 0.0033 0.0020 0.0004 0.0000 + 5. C 0.0017 0.0095 0.0073 0.0009 0.0020 0.9161 0.9022 0.0024 0.0004 + 6. C 0.1015 0.0111 1.3709 0.0082 0.0010 0.0016 0.0018 0.0032 0.0008 + 7. C 0.0111 0.1093 0.0097 0.0004 0.0004 0.0026 0.0107 0.9134 0.0097 + 8. C 1.3945 0.0126 0.0929 0.0003 0.0000 0.0004 0.0001 0.0027 0.0024 + 9. Br 0.0436 0.0179 0.0141 0.0001 0.0000 0.0001 0.0001 0.0043 0.0041 + 10. C 0.0000 1.4517 0.0080 0.0003 0.0001 0.0011 0.0052 0.0100 0.9133 + 11. C 1.4517 0.0000 1.3831 0.0002 0.0001 0.0001 0.0001 0.0008 0.0034 + 12. C 0.0080 1.3831 0.0000 0.0007 0.0006 0.0094 0.0105 0.0104 0.0086 + 13. H 0.0003 0.0002 0.0007 0.0000 0.0001 0.0008 0.0020 0.0000 0.0000 + 14. H 0.0001 0.0001 0.0006 0.0001 0.0000 0.0009 0.0122 0.0000 0.0000 + 15. H 0.0011 0.0001 0.0094 0.0008 0.0009 0.0000 0.0004 0.0002 0.0000 + 16. H 0.0052 0.0001 0.0105 0.0020 0.0122 0.0004 0.0000 0.0001 0.0000 + 17. H 0.0100 0.0008 0.0104 0.0000 0.0000 0.0002 0.0001 0.0000 0.0003 + 18. H 0.9133 0.0034 0.0086 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 + 19. H 0.0027 0.9077 0.0024 0.0000 0.0000 0.0003 0.0000 0.0005 0.0031 + + Atom 19 + ---- ------ + 1. O 0.0016 + 2. C 0.0025 + 3. O 0.0010 + 4. C 0.0000 + 5. C 0.0003 + 6. C 0.0089 + 7. C 0.0006 + 8. C 0.0082 + 9. Br 0.0011 + 10. C 0.0027 + 11. C 0.9077 + 12. C 0.0024 + 13. H 0.0000 + 14. H 0.0000 + 15. H 0.0003 + 16. H 0.0000 + 17. H 0.0005 + 18. H 0.0031 + 19. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0595 + 2. C 3.8492 + 3. O 2.2034 + 4. C 3.8323 + 5. C 3.9160 + 6. C 4.0111 + 7. C 3.9597 + 8. C 4.0206 + 9. Br 1.2080 + 10. C 3.9570 + 11. C 3.9493 + 12. C 4.0004 + 13. H 0.9604 + 14. H 0.9704 + 15. H 0.9493 + 16. H 0.9499 + 17. H 0.9495 + 18. H 0.9469 + 19. H 0.9412 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3281 0.3881 0.1362 0.0425 0.1621 0.0429 0.1037 0.0448 + 2. C 1.3281 0.0000 1.0156 0.0793 0.0598 0.0973 0.0941 0.0670 0.0425 + 3. O 0.3881 1.0156 0.0000 0.9549 0.1404 0.0838 0.0243 0.0496 0.0223 + 4. C 0.1362 0.0793 0.9549 0.0000 1.0060 0.0775 0.0906 0.0209 0.0218 + 5. C 0.0425 0.0598 0.1404 1.0060 0.0000 1.0096 0.0847 0.0914 0.0338 + 6. C 0.1621 0.0973 0.0838 0.0775 1.0096 0.0000 1.1854 0.1082 0.1311 + 7. C 0.0429 0.0941 0.0243 0.0906 0.0847 1.1854 0.0000 1.1893 0.2137 + 8. C 0.1037 0.0670 0.0496 0.0209 0.0914 0.1082 1.1893 0.0000 1.0265 + 9. Br 0.0448 0.0425 0.0223 0.0218 0.0338 0.1311 0.2137 1.0265 0.0000 + 10. C 0.0337 0.0926 0.0337 0.0361 0.0413 0.3186 0.1053 1.1809 0.2088 + 11. C 0.1386 0.1029 0.1040 0.0316 0.0973 0.1054 0.3305 0.1124 0.1339 + 12. C 0.2347 0.9935 0.1604 0.0603 0.0856 1.1709 0.0986 0.3049 0.1188 + 13. H 0.0352 0.0797 0.1002 0.9637 0.0296 0.0904 0.0207 0.0161 0.0107 + 14. H 0.0573 0.0559 0.1362 0.9633 0.0444 0.0319 0.0188 0.0042 0.0061 + 15. H 0.0343 0.0270 0.0999 0.0575 0.9571 0.0403 0.0510 0.0211 0.0110 + 16. H 0.0235 0.0146 0.0410 0.0448 0.9498 0.0429 0.1034 0.0096 0.0097 + 17. H 0.0217 0.0155 0.0044 0.0194 0.0490 0.0569 0.9557 0.0521 0.0658 + 18. H 0.0089 0.0137 0.0195 0.0038 0.0211 0.0283 0.0986 0.0487 0.0644 + 19. H 0.0405 0.0496 0.0317 0.0069 0.0180 0.0944 0.0253 0.0907 0.0325 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0337 0.1386 0.2347 0.0352 0.0573 0.0343 0.0235 0.0217 0.0089 + 2. C 0.0926 0.1029 0.9935 0.0797 0.0559 0.0270 0.0146 0.0155 0.0137 + 3. O 0.0337 0.1040 0.1604 0.1002 0.1362 0.0999 0.0410 0.0044 0.0195 + 4. C 0.0361 0.0316 0.0603 0.9637 0.9633 0.0575 0.0448 0.0194 0.0038 + 5. C 0.0413 0.0973 0.0856 0.0296 0.0444 0.9571 0.9498 0.0490 0.0211 + 6. C 0.3186 0.1054 1.1709 0.0904 0.0319 0.0403 0.0429 0.0569 0.0283 + 7. C 0.1053 0.3305 0.0986 0.0207 0.0188 0.0510 0.1034 0.9557 0.0986 + 8. C 1.1809 0.1124 0.3049 0.0161 0.0042 0.0211 0.0096 0.0521 0.0487 + 9. Br 0.2088 0.1339 0.1188 0.0107 0.0061 0.0110 0.0097 0.0658 0.0644 + 10. C 0.0000 1.2049 0.0894 0.0170 0.0087 0.0324 0.0723 0.1001 0.9557 + 11. C 1.2049 0.0000 1.1761 0.0156 0.0085 0.0118 0.0083 0.0282 0.0582 + 12. C 0.0894 1.1761 0.0000 0.0272 0.0243 0.0970 0.1027 0.1018 0.0928 + 13. H 0.0170 0.0156 0.0272 0.0000 0.0092 0.0274 0.0448 0.0064 0.0036 + 14. H 0.0087 0.0085 0.0243 0.0092 0.0000 0.0298 0.1106 0.0039 0.0009 + 15. H 0.0324 0.0118 0.0970 0.0274 0.0298 0.0000 0.0204 0.0152 0.0017 + 16. H 0.0723 0.0083 0.1027 0.0448 0.1106 0.0204 0.0000 0.0080 0.0025 + 17. H 0.1001 0.0282 0.1018 0.0064 0.0039 0.0152 0.0080 0.0000 0.0176 + 18. H 0.9557 0.0582 0.0928 0.0036 0.0009 0.0017 0.0025 0.0176 0.0000 + 19. H 0.0520 0.9528 0.0494 0.0042 0.0022 0.0176 0.0047 0.0228 0.0557 + + Atom 19 + ---- ------ + 1. O 0.0405 + 2. C 0.0496 + 3. O 0.0317 + 4. C 0.0069 + 5. C 0.0180 + 6. C 0.0944 + 7. C 0.0253 + 8. C 0.0907 + 9. Br 0.0325 + 10. C 0.0520 + 11. C 0.9528 + 12. C 0.0494 + 13. H 0.0042 + 14. H 0.0022 + 15. H 0.0176 + 16. H 0.0047 + 17. H 0.0228 + 18. H 0.0557 + 19. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 107.31553 4.68447 25 21 0 10 5 6 + 2 2 1.84 108.20373 3.79627 25 21 0 10 4 5 + 3 2 1.80 108.20919 3.79081 25 21 0 10 3 4 + 4 2 1.67 108.83916 3.16084 25 22 0 9 2 4 + 5 2 1.65 108.83916 3.16084 25 22 0 9 2 4 + 6 2 1.64 110.06286 1.93714 25 24 0 7 0 4 + 7 2 1.63 110.06286 1.93714 25 24 0 7 0 4 + 8 2 1.64 110.06286 1.93714 25 24 0 7 0 4 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99982 (100.000% of 50) + Valence Lewis 60.06304 ( 96.876% of 62) + ================== ============================= + Total Lewis 110.06286 ( 98.270% of 112) + ----------------------------------------------------- + Valence non-Lewis 1.79971 ( 1.607% of 112) + Rydberg non-Lewis 0.13743 ( 0.123% of 112) + ================== ============================= + Total non-Lewis 1.93714 ( 1.730% of 112) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 7. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 8. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 9. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 9 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 9 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 9 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 9 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 9 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 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 + 0.0000 0.0000 0.0000 + 15. (2.00000) CR ( 7)Br 9 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 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 0.0000 0.0000 + 16. (2.00000) CR ( 8)Br 9 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 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 + 17. (2.00000) CR ( 9)Br 9 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 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 0.0000 0.0000 + 18. (1.99999) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 19. (1.99999) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 20. (2.00000) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 21. (1.99999) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 22. (1.99999) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) C 12 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 + 26. (1.97974) LP ( 1) O 1 s( 59.81%)p 0.67( 40.10%)d 0.00( 0.09%) + f 0.00( 0.00%) + 0.0000 0.7734 0.0021 -0.0002 -0.0002 + -0.2661 0.0008 0.0025 0.5681 -0.0012 + -0.0050 -0.0860 0.0003 0.0008 0.0185 + 0.0003 -0.0028 -0.0001 0.0066 0.0002 + 0.0159 0.0002 0.0154 0.0006 0.0004 + 0.0005 -0.0011 0.0004 0.0006 0.0025 + -0.0008 + 27. (1.84390) LP ( 2) O 1 s( 0.01%)p99.99( 99.73%)d18.59( 0.25%) + f 0.78( 0.01%) + 0.0000 0.0109 0.0038 -0.0003 0.0001 + 0.9115 0.0121 -0.0005 0.4056 0.0068 + -0.0001 -0.0424 0.0001 -0.0001 -0.0311 + 0.0000 0.0055 -0.0001 0.0044 0.0000 + 0.0380 -0.0007 -0.0023 0.0003 0.0000 + -0.0011 -0.0001 0.0016 -0.0009 -0.0033 + -0.0094 + 28. (1.95701) LP ( 1) O 3 s( 40.53%)p 1.46( 59.36%)d 0.00( 0.11%) + f 0.00( 0.00%) + 0.0000 0.6366 0.0019 -0.0034 0.0001 + -0.7631 -0.0050 0.0065 0.0713 -0.0013 + 0.0008 -0.0781 0.0002 0.0009 0.0042 + -0.0003 -0.0079 0.0001 -0.0008 0.0003 + -0.0282 0.0007 0.0140 0.0002 0.0007 + 0.0020 -0.0001 -0.0006 0.0012 0.0007 + -0.0012 + 29. (1.80748) LP ( 2) O 3 s( 0.55%)p99.99( 99.26%)d 0.32( 0.18%) + f 0.01( 0.01%) + 0.0000 0.0742 0.0031 -0.0004 -0.0001 + 0.1370 0.0025 0.0006 -0.2429 -0.0020 + 0.0005 -0.9564 -0.0090 0.0049 -0.0105 + 0.0004 -0.0388 0.0008 -0.0069 0.0001 + 0.0054 -0.0002 -0.0094 0.0001 0.0055 + -0.0010 0.0044 0.0026 -0.0034 -0.0003 + 0.0015 + 30. (1.99162) LP ( 1)Br 9 s( 86.27%)p 0.16( 13.72%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9288 -0.0066 + 0.0000 0.0000 0.0000 0.3662 0.0085 + 0.0000 0.0000 0.0000 -0.0549 -0.0012 + 0.0000 0.0000 0.0000 0.0035 0.0000 + 0.0000 0.0000 0.0026 0.0006 -0.0001 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0003 0.0002 0.0000 0.0000 -0.0088 + 0.0020 0.0002 0.0000 0.0041 0.0004 + -0.0002 0.0000 -0.0017 0.0002 0.0000 + -0.0001 0.0023 -0.0011 + 31. (1.97195) LP ( 2)Br 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0006 0.0004 + 0.0000 0.0000 0.0000 0.1446 -0.0017 + -0.0003 0.0000 0.0000 0.9824 -0.0124 + -0.0007 0.0000 0.0000 0.1166 -0.0015 + -0.0001 0.0000 -0.0089 0.0006 0.0006 + 0.0000 -0.0011 0.0001 0.0001 0.0000 + 0.0001 0.0000 0.0000 0.0000 -0.0023 + -0.0005 0.0002 0.0000 0.0002 0.0001 + 0.0000 -0.0005 -0.0003 -0.0018 0.0004 + -0.0001 0.0023 0.0048 + 32. (1.93428) LP ( 3)Br 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0009 0.0001 + 0.0000 0.0000 0.0000 0.0243 -0.0003 + 0.0000 0.0000 0.0000 0.1143 -0.0014 + -0.0001 0.0000 0.0000 -0.9930 0.0126 + 0.0011 0.0000 -0.0013 0.0000 0.0001 + 0.0000 0.0120 0.0003 -0.0007 0.0000 + -0.0014 0.0002 0.0001 0.0000 -0.0005 + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0043 -0.0002 -0.0002 -0.0051 + 0.0015 0.0004 0.0007 + 33. (1.99471) BD ( 1) O 1- C 2 + ( 64.04%) 0.8002* O 1 s( 39.21%)p 1.53( 60.17%)d 0.02( 0.61%) + f 0.00( 0.01%) + 0.0000 0.6262 -0.0045 0.0001 0.0004 + 0.3020 -0.0058 0.0034 -0.6690 0.0200 + -0.0074 0.2498 -0.0037 0.0008 -0.0481 + 0.0001 0.0112 0.0000 -0.0236 -0.0001 + -0.0445 0.0001 -0.0331 0.0004 -0.0023 + -0.0015 0.0036 -0.0024 -0.0027 -0.0070 + 0.0026 + ( 35.96%) 0.5997* C 2 s( 34.62%)p 1.88( 65.25%)d 0.00( 0.10%) + f 0.00( 0.03%) + 0.0000 0.5870 -0.0398 -0.0054 -0.0004 + -0.3308 0.0292 -0.0014 0.7339 -0.0356 + 0.0058 0.0475 0.0109 0.0013 -0.0131 + 0.0164 0.0001 -0.0012 0.0032 0.0069 + -0.0123 0.0136 -0.0092 0.0111 0.0004 + 0.0036 -0.0070 0.0022 0.0028 0.0125 + -0.0049 + 34. (1.98424) BD ( 2) O 1- C 2 + ( 69.17%) 0.8317* O 1 s( 0.87%)p99.99( 98.73%)d 0.44( 0.38%) + f 0.01( 0.01%) + 0.0000 0.0933 -0.0015 0.0001 0.0001 + 0.0623 -0.0016 0.0005 -0.2428 0.0041 + -0.0011 -0.9615 0.0074 0.0009 -0.0119 + -0.0001 -0.0248 -0.0003 0.0500 0.0014 + -0.0143 -0.0001 -0.0192 -0.0003 0.0050 + -0.0019 0.0040 0.0058 0.0066 -0.0024 + 0.0014 + ( 30.83%) 0.5552* C 2 s( 0.82%)p99.99( 98.94%)d 0.26( 0.21%) + f 0.03( 0.02%) + 0.0000 0.0902 -0.0093 -0.0027 0.0006 + -0.0260 0.0067 0.0023 -0.0200 -0.0092 + 0.0002 -0.9936 -0.0277 -0.0150 0.0003 + 0.0016 0.0134 -0.0049 -0.0419 -0.0069 + 0.0042 0.0033 0.0089 0.0029 0.0142 + -0.0008 0.0037 0.0003 0.0019 0.0017 + -0.0008 + 35. (1.99120) BD ( 1) C 2- O 3 + ( 33.16%) 0.5759* C 2 s( 27.89%)p 2.58( 71.99%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5280 -0.0117 -0.0052 -0.0001 + -0.5216 0.0332 -0.0002 -0.6641 -0.0015 + 0.0031 0.0753 0.0027 -0.0002 0.0197 + -0.0170 -0.0022 0.0015 -0.0046 -0.0025 + -0.0128 -0.0034 -0.0114 0.0038 -0.0020 + 0.0031 0.0062 -0.0016 0.0014 0.0083 + 0.0008 + ( 66.84%) 0.8175* O 3 s( 30.70%)p 2.25( 68.96%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 0.5541 0.0003 0.0015 -0.0001 + 0.5262 -0.0013 0.0072 0.6406 -0.0154 + 0.0037 -0.0446 0.0032 0.0005 0.0486 + 0.0013 0.0010 -0.0006 -0.0020 0.0005 + 0.0060 0.0002 -0.0306 0.0006 0.0009 + -0.0033 -0.0043 0.0015 -0.0017 -0.0063 + 0.0002 + 36. (1.98077) BD ( 1) C 2- C 12 + ( 47.83%) 0.6916* C 2 s( 36.69%)p 1.72( 63.22%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.6044 0.0386 0.0057 0.0002 + 0.7832 0.0028 -0.0112 -0.1314 -0.0082 + 0.0042 0.0368 0.0016 -0.0006 -0.0111 + -0.0032 0.0020 0.0002 0.0004 0.0004 + 0.0226 0.0024 -0.0066 0.0027 -0.0014 + -0.0088 0.0030 0.0009 -0.0010 0.0092 + -0.0076 + ( 52.17%) 0.7223* C 12 s( 28.37%)p 2.52( 71.48%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5325 0.0134 0.0041 -0.0001 + -0.8354 -0.0240 0.0065 0.1262 -0.0011 + 0.0023 -0.0165 0.0003 0.0005 -0.0058 + 0.0021 0.0024 0.0002 0.0006 0.0009 + 0.0281 -0.0019 -0.0154 0.0000 0.0012 + 0.0166 -0.0024 -0.0015 -0.0014 -0.0116 + 0.0059 + 37. (1.98697) BD ( 1) O 3- C 4 + ( 66.66%) 0.8165* O 3 s( 28.10%)p 2.55( 71.59%)d 0.01( 0.30%) + f 0.00( 0.01%) + 0.0000 0.5300 -0.0099 0.0037 -0.0001 + 0.3461 0.0116 0.0079 -0.7215 0.0150 + -0.0049 0.2740 -0.0045 0.0020 -0.0398 + -0.0011 0.0191 -0.0001 -0.0217 0.0002 + -0.0069 -0.0006 -0.0232 0.0013 -0.0047 + -0.0018 0.0035 -0.0038 -0.0029 -0.0039 + 0.0044 + ( 33.34%) 0.5774* C 4 s( 21.43%)p 3.66( 78.47%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4617 -0.0333 0.0003 -0.0002 + -0.3017 0.0429 -0.0040 0.7873 -0.0272 + -0.0053 -0.2667 0.0083 0.0016 -0.0017 + 0.0157 -0.0038 -0.0090 -0.0131 0.0052 + -0.0170 0.0058 -0.0096 0.0050 0.0061 + 0.0033 0.0000 -0.0010 -0.0001 0.0022 + -0.0026 + 38. (1.98733) BD ( 1) C 4- C 5 + ( 49.13%) 0.7009* C 4 s( 29.72%)p 2.36( 70.15%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5451 -0.0068 0.0019 -0.0002 + 0.6961 -0.0013 -0.0058 -0.1953 0.0197 + -0.0010 -0.4223 0.0012 -0.0019 -0.0074 + 0.0007 -0.0243 0.0000 0.0079 0.0008 + 0.0195 0.0006 -0.0058 -0.0020 0.0096 + 0.0035 0.0000 -0.0046 0.0031 0.0070 + -0.0058 + ( 50.87%) 0.7132* C 5 s( 26.27%)p 2.80( 73.58%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5124 -0.0124 -0.0016 0.0000 + -0.7282 0.0105 -0.0002 0.1759 0.0110 + -0.0067 0.4175 -0.0036 0.0001 -0.0132 + 0.0001 -0.0262 -0.0004 0.0128 0.0026 + 0.0129 -0.0036 -0.0072 -0.0010 -0.0104 + -0.0035 -0.0019 0.0034 -0.0048 -0.0075 + 0.0039 + 39. (1.98505) BD ( 1) C 4- H 13 + ( 60.30%) 0.7765* C 4 s( 24.39%)p 3.09( 75.50%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4938 0.0070 -0.0022 0.0001 + -0.6327 -0.0123 -0.0079 -0.5787 -0.0165 + -0.0058 -0.1388 -0.0045 0.0023 0.0260 + -0.0004 0.0077 -0.0001 0.0094 0.0024 + 0.0000 -0.0027 -0.0113 0.0014 0.0067 + 0.0050 0.0015 0.0001 0.0012 0.0047 + -0.0056 + ( 39.70%) 0.6301* H 13 s( 99.89%)p 0.00( 0.11%) + 0.9994 -0.0019 -0.0001 0.0245 0.0222 + 0.0040 + 40. (1.98743) BD ( 1) C 4- H 14 + ( 59.45%) 0.7711* C 4 s( 24.49%)p 3.08( 75.39%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.4945 0.0188 0.0003 0.0001 + 0.1469 0.0070 -0.0044 0.0565 0.0052 + -0.0012 0.8538 0.0062 -0.0015 0.0009 + -0.0014 0.0134 0.0028 0.0034 -0.0009 + 0.0048 0.0027 0.0288 -0.0009 0.0078 + 0.0035 0.0009 0.0003 0.0016 0.0053 + -0.0043 + ( 40.55%) 0.6368* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0041 0.0000 -0.0043 -0.0004 + -0.0319 + 41. (1.97831) BD ( 1) C 5- C 6 + ( 50.08%) 0.7077* C 5 s( 28.44%)p 2.51( 71.42%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5332 -0.0077 0.0009 -0.0001 + 0.5681 -0.0142 -0.0012 0.6210 0.0001 + -0.0044 0.0751 0.0039 -0.0011 0.0263 + -0.0022 0.0015 -0.0018 0.0095 0.0029 + -0.0059 -0.0012 -0.0185 -0.0006 -0.0075 + -0.0055 -0.0038 -0.0005 -0.0029 -0.0081 + 0.0057 + ( 49.92%) 0.7065* C 6 s( 30.73%)p 2.25( 69.16%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5544 0.0006 0.0032 -0.0002 + -0.5252 -0.0150 0.0080 -0.6387 -0.0002 + -0.0024 -0.0863 0.0023 -0.0007 -0.0184 + 0.0060 0.0011 -0.0020 0.0034 -0.0002 + 0.0003 0.0035 -0.0147 -0.0007 0.0038 + 0.0112 0.0124 0.0015 -0.0042 0.0110 + -0.0075 + 42. (1.97396) BD ( 1) C 5- H 15 + ( 61.21%) 0.7824* C 5 s( 22.81%)p 3.38( 77.09%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4775 0.0063 -0.0004 0.0001 + 0.3322 0.0063 -0.0028 -0.7510 -0.0065 + -0.0045 0.3105 0.0085 -0.0009 -0.0147 + 0.0018 0.0086 0.0001 -0.0199 -0.0014 + -0.0103 0.0034 -0.0058 0.0020 -0.0078 + -0.0045 0.0000 -0.0009 -0.0023 -0.0062 + 0.0048 + ( 38.79%) 0.6228* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0014 -0.0002 -0.0122 0.0268 + -0.0100 + 43. (1.96857) BD ( 1) C 5- H 16 + ( 61.38%) 0.7835* C 5 s( 22.44%)p 3.45( 77.46%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4735 0.0120 0.0009 0.0000 + -0.1864 -0.0029 0.0006 -0.1327 0.0061 + -0.0050 -0.8498 -0.0064 -0.0018 0.0006 + 0.0002 0.0103 -0.0005 0.0013 -0.0031 + 0.0028 0.0017 0.0269 -0.0015 -0.0072 + -0.0043 -0.0038 0.0004 -0.0042 -0.0058 + 0.0032 + ( 38.62%) 0.6214* H 16 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0036 0.0000 0.0059 0.0052 + 0.0299 + 44. (1.97321) BD ( 1) C 6- C 7 + ( 50.38%) 0.7098* C 6 s( 35.67%)p 1.80( 64.21%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5972 -0.0045 -0.0027 -0.0001 + 0.7903 -0.0011 0.0003 -0.1311 0.0180 + 0.0036 -0.0006 0.0009 0.0000 0.0002 + -0.0050 0.0005 0.0003 0.0012 0.0009 + 0.0196 -0.0057 -0.0142 0.0009 -0.0002 + -0.0162 0.0013 0.0000 0.0007 0.0133 + -0.0082 + ( 49.62%) 0.7044* C 7 s( 36.00%)p 1.77( 63.78%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5999 -0.0058 -0.0020 0.0000 + -0.7933 0.0141 0.0019 0.0883 0.0177 + -0.0031 -0.0086 0.0016 -0.0009 -0.0161 + -0.0017 -0.0004 -0.0002 0.0011 0.0004 + 0.0303 -0.0023 -0.0242 -0.0008 -0.0001 + 0.0154 -0.0029 -0.0009 -0.0004 -0.0161 + 0.0025 + 45. (1.97532) BD ( 1) C 6- C 12 + ( 49.40%) 0.7029* C 6 s( 33.44%)p 1.99( 66.42%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5782 0.0028 -0.0004 0.0002 + -0.3130 0.0049 0.0008 0.7470 -0.0042 + -0.0001 0.0906 0.0013 -0.0001 0.0140 + -0.0046 -0.0014 0.0006 0.0050 -0.0004 + -0.0170 0.0034 -0.0204 -0.0024 -0.0039 + 0.0058 -0.0141 -0.0028 -0.0024 0.0132 + -0.0032 + ( 50.60%) 0.7113* C 12 s( 35.71%)p 1.80( 64.13%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5976 -0.0032 -0.0027 0.0000 + 0.2682 0.0025 0.0002 -0.7522 0.0084 + -0.0003 -0.0587 0.0023 -0.0005 -0.0170 + 0.0030 -0.0014 0.0003 0.0053 -0.0002 + -0.0175 0.0043 -0.0205 -0.0009 0.0036 + -0.0064 0.0150 0.0033 0.0024 -0.0127 + 0.0078 + 46. (1.64512) BD ( 2) C 6- C 12 + ( 45.84%) 0.6770* C 6 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0043 0.0071 -0.0012 0.0001 + -0.0166 -0.0050 0.0019 -0.1238 0.0018 + -0.0001 0.9917 0.0035 0.0057 -0.0012 + -0.0008 -0.0003 -0.0004 0.0164 -0.0057 + 0.0019 -0.0009 0.0046 0.0000 -0.0199 + 0.0005 0.0049 0.0029 -0.0013 0.0001 + -0.0011 + ( 54.16%) 0.7359* C 12 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0024 0.0061 -0.0023 -0.0002 + -0.0350 -0.0018 -0.0004 -0.0921 -0.0009 + -0.0013 0.9947 -0.0066 0.0051 -0.0010 + -0.0001 0.0030 -0.0049 -0.0115 0.0017 + -0.0009 0.0006 0.0007 0.0015 -0.0231 + 0.0018 0.0057 -0.0001 0.0011 0.0001 + 0.0000 + 47. (1.98301) BD ( 1) C 7- C 8 + ( 50.14%) 0.7081* C 7 s( 35.71%)p 1.79( 64.06%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5975 -0.0098 -0.0039 -0.0002 + 0.5178 -0.0259 0.0041 0.6050 0.0078 + -0.0018 0.0756 0.0004 -0.0002 0.0267 + -0.0046 0.0033 -0.0006 0.0072 0.0006 + -0.0189 -0.0047 -0.0229 -0.0007 -0.0041 + -0.0091 -0.0130 -0.0011 0.0042 -0.0144 + 0.0094 + ( 49.86%) 0.7061* C 8 s( 38.50%)p 1.59( 61.37%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6204 -0.0085 -0.0038 -0.0002 + -0.4367 -0.0016 -0.0018 -0.6447 0.0227 + -0.0033 -0.0827 0.0025 -0.0004 0.0197 + -0.0104 0.0028 0.0012 0.0040 0.0012 + -0.0011 0.0045 -0.0179 -0.0026 0.0040 + 0.0088 0.0125 0.0018 -0.0041 0.0142 + -0.0040 + 48. (1.67629) BD ( 2) C 7- C 8 + ( 48.99%) 0.6999* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0024 0.0009 -0.0004 0.0000 + -0.0211 -0.0003 -0.0002 -0.1085 0.0008 + -0.0011 0.9934 -0.0023 0.0092 -0.0006 + 0.0003 -0.0039 -0.0051 0.0175 -0.0047 + 0.0022 -0.0004 0.0035 -0.0009 -0.0213 + 0.0013 0.0054 0.0028 0.0016 0.0001 + -0.0003 + ( 51.01%) 0.7142* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0002 0.0002 -0.0003 0.0000 + -0.0232 -0.0003 -0.0005 -0.1118 -0.0004 + -0.0017 0.9929 0.0001 0.0143 0.0003 + -0.0015 -0.0004 -0.0124 -0.0076 -0.0035 + -0.0008 0.0001 -0.0013 -0.0012 -0.0232 + 0.0012 0.0062 0.0017 -0.0012 -0.0002 + -0.0001 + 49. (1.97831) BD ( 1) C 7- H 17 + ( 61.50%) 0.7842* C 7 s( 28.12%)p 2.55( 71.78%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5301 0.0115 0.0061 0.0001 + 0.3144 0.0063 -0.0025 -0.7825 -0.0142 + 0.0083 -0.0800 -0.0012 0.0012 -0.0110 + 0.0056 -0.0007 0.0009 0.0036 -0.0003 + -0.0137 0.0039 -0.0132 -0.0003 0.0039 + -0.0062 0.0153 0.0032 0.0021 -0.0101 + 0.0040 + ( 38.50%) 0.6204* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0008 -0.0114 0.0256 + 0.0026 + 50. (1.98363) BD ( 1) C 8-Br 9 + ( 48.96%) 0.6997* C 8 s( 22.85%)p 3.36( 76.71%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4775 0.0201 0.0126 0.0001 + 0.8657 0.0218 -0.0287 -0.1275 -0.0051 + 0.0035 0.0060 0.0000 -0.0003 -0.0130 + -0.0007 0.0012 -0.0004 0.0020 -0.0014 + 0.0429 0.0026 -0.0371 0.0091 -0.0004 + -0.0223 0.0034 0.0008 0.0013 0.0167 + -0.0076 + ( 51.04%) 0.7144*Br 9 s( 13.81%)p 6.22( 85.94%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3703 0.0316 + 0.0000 0.0000 0.0000 -0.9159 -0.0458 + -0.0035 0.0000 0.0000 0.1353 0.0069 + 0.0004 0.0000 0.0000 -0.0065 -0.0003 + 0.0000 0.0000 -0.0121 0.0011 -0.0006 + 0.0000 0.0005 -0.0001 0.0000 0.0000 + -0.0004 -0.0001 0.0000 0.0000 0.0401 + 0.0036 0.0019 0.0000 -0.0228 0.0027 + -0.0010 0.0001 0.0078 -0.0011 -0.0002 + 0.0000 -0.0091 0.0043 + 51. (1.98416) BD ( 1) C 8- C 10 + ( 50.28%) 0.7091* C 8 s( 38.43%)p 1.60( 61.43%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6198 -0.0089 -0.0057 0.0000 + -0.2331 -0.0085 -0.0014 0.7438 -0.0202 + 0.0067 0.0785 -0.0024 0.0007 -0.0176 + 0.0057 -0.0016 -0.0008 0.0044 0.0014 + -0.0114 0.0093 -0.0174 -0.0026 -0.0040 + 0.0049 -0.0151 -0.0038 -0.0022 0.0122 + -0.0091 + ( 49.72%) 0.7051* C 10 s( 35.33%)p 1.82( 64.44%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5944 -0.0058 -0.0039 -0.0001 + 0.3255 -0.0291 0.0032 -0.7297 0.0031 + 0.0023 -0.0721 -0.0002 0.0003 -0.0135 + 0.0057 -0.0013 0.0006 0.0074 0.0004 + -0.0298 -0.0018 -0.0228 -0.0008 0.0039 + -0.0050 0.0149 0.0031 0.0026 -0.0158 + 0.0051 + 52. (1.97585) BD ( 1) C 10- C 11 + ( 50.40%) 0.7099* C 10 s( 35.98%)p 1.77( 63.81%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5997 -0.0106 0.0005 -0.0001 + -0.7863 0.0137 0.0035 0.1369 -0.0280 + 0.0049 -0.0003 -0.0026 0.0008 0.0001 + 0.0034 0.0016 0.0004 0.0009 0.0005 + 0.0327 -0.0008 -0.0237 -0.0018 0.0004 + 0.0157 -0.0016 0.0001 -0.0008 -0.0126 + 0.0092 + ( 49.60%) 0.7043* C 11 s( 36.06%)p 1.77( 63.77%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.6004 -0.0101 -0.0016 0.0000 + 0.7929 -0.0196 -0.0001 -0.0881 -0.0239 + 0.0046 0.0130 -0.0027 0.0004 -0.0163 + -0.0027 -0.0002 -0.0003 0.0009 0.0007 + 0.0221 -0.0054 -0.0213 -0.0014 -0.0001 + -0.0149 0.0027 0.0011 0.0003 0.0155 + -0.0026 + 53. (1.64920) BD ( 2) C 10- C 11 + ( 52.78%) 0.7265* C 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0011 -0.0005 0.0002 0.0000 + 0.0200 0.0009 0.0003 0.1080 0.0014 + 0.0013 -0.9933 -0.0140 -0.0108 -0.0021 + 0.0002 0.0157 -0.0038 0.0120 0.0012 + 0.0009 0.0001 0.0027 0.0000 0.0209 + -0.0006 -0.0056 -0.0007 0.0030 0.0004 + 0.0000 + ( 47.22%) 0.6872* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.0012 -0.0010 0.0002 0.0000 + 0.0267 0.0008 0.0005 0.1023 0.0006 + 0.0007 -0.9939 -0.0117 -0.0092 0.0011 + -0.0006 -0.0127 0.0060 0.0146 0.0002 + 0.0021 0.0000 0.0014 0.0000 0.0190 + -0.0015 -0.0046 -0.0019 -0.0023 -0.0002 + 0.0003 + 54. (1.97905) BD ( 1) C 10- H 18 + ( 61.71%) 0.7856* C 10 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5339 0.0123 0.0035 0.0001 + 0.5218 0.0153 -0.0050 0.6590 0.0098 + -0.0049 0.0828 0.0015 -0.0006 0.0191 + -0.0050 0.0024 -0.0006 0.0031 -0.0002 + -0.0046 0.0005 -0.0111 0.0004 -0.0041 + -0.0104 -0.0126 -0.0015 0.0038 -0.0098 + 0.0052 + ( 38.29%) 0.6188* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 -0.0179 -0.0216 + -0.0027 + 55. (1.97807) BD ( 1) C 11- C 12 + ( 48.51%) 0.6965* C 11 s( 35.14%)p 1.84( 64.67%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5928 -0.0058 -0.0002 0.0000 + -0.5150 0.0265 0.0012 -0.6123 0.0015 + 0.0043 -0.0761 0.0002 0.0000 0.0263 + -0.0039 0.0032 -0.0005 0.0060 0.0004 + -0.0121 -0.0013 -0.0230 -0.0019 0.0035 + 0.0083 0.0115 0.0008 -0.0035 0.0112 + -0.0099 + ( 51.49%) 0.7176* C 12 s( 35.77%)p 1.79( 64.08%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5979 -0.0152 -0.0003 0.0000 + 0.4759 0.0038 -0.0011 0.6387 -0.0176 + 0.0013 0.0775 -0.0029 0.0005 0.0211 + -0.0053 0.0027 -0.0004 0.0037 -0.0005 + 0.0000 0.0041 -0.0197 -0.0013 -0.0039 + -0.0105 -0.0123 -0.0015 0.0045 -0.0142 + 0.0052 + 56. (1.97733) BD ( 1) C 11- H 19 + ( 62.24%) 0.7889* C 11 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.5352 0.0122 0.0017 0.0000 + -0.3196 -0.0063 0.0049 0.7777 0.0174 + -0.0018 0.0721 0.0029 0.0006 -0.0120 + 0.0049 -0.0016 0.0002 0.0032 -0.0001 + -0.0116 0.0044 -0.0101 0.0009 -0.0035 + 0.0060 -0.0147 -0.0027 -0.0019 0.0097 + -0.0037 + ( 37.76%) 0.6145* H 19 s( 99.91%)p 0.00( 0.09%) + 0.9996 -0.0017 -0.0006 0.0139 -0.0261 + -0.0016 + ---------------- non-Lewis ---------------------------------------------------- + 57. (0.01989) BD*( 1) O 1- C 2 + ( 35.96%) 0.5997* O 1 s( 39.21%)p 1.53( 60.17%)d 0.02( 0.61%) + f 0.00( 0.01%) + 0.0000 -0.6262 0.0045 -0.0001 -0.0004 + -0.3020 0.0058 -0.0034 0.6690 -0.0200 + 0.0074 -0.2498 0.0037 -0.0008 0.0481 + -0.0001 -0.0112 0.0000 0.0236 0.0001 + 0.0445 -0.0001 0.0331 -0.0004 0.0023 + 0.0015 -0.0036 0.0024 0.0027 0.0070 + -0.0026 + ( 64.04%) -0.8002* C 2 s( 34.62%)p 1.88( 65.25%)d 0.00( 0.10%) + f 0.00( 0.03%) + 0.0000 -0.5870 0.0398 0.0054 0.0004 + 0.3308 -0.0292 0.0014 -0.7339 0.0356 + -0.0058 -0.0475 -0.0109 -0.0013 0.0131 + -0.0164 -0.0001 0.0012 -0.0032 -0.0069 + 0.0123 -0.0136 0.0092 -0.0111 -0.0004 + -0.0036 0.0070 -0.0022 -0.0028 -0.0125 + 0.0049 + 58. (0.21805) BD*( 2) O 1- C 2 + ( 30.83%) 0.5552* O 1 s( 0.87%)p99.99( 98.73%)d 0.44( 0.38%) + f 0.01( 0.01%) + 0.0000 -0.0933 0.0015 -0.0001 -0.0001 + -0.0623 0.0016 -0.0005 0.2428 -0.0041 + 0.0011 0.9615 -0.0074 -0.0009 0.0119 + 0.0001 0.0248 0.0003 -0.0500 -0.0014 + 0.0143 0.0001 0.0192 0.0003 -0.0050 + 0.0019 -0.0040 -0.0058 -0.0066 0.0024 + -0.0014 + ( 69.17%) -0.8317* C 2 s( 0.82%)p99.99( 98.94%)d 0.26( 0.21%) + f 0.03( 0.02%) + 0.0000 -0.0902 0.0093 0.0027 -0.0006 + 0.0260 -0.0067 -0.0023 0.0200 0.0092 + -0.0002 0.9936 0.0277 0.0150 -0.0003 + -0.0016 -0.0134 0.0049 0.0419 0.0069 + -0.0042 -0.0033 -0.0089 -0.0029 -0.0142 + 0.0008 -0.0037 -0.0003 -0.0019 -0.0017 + 0.0008 + 59. (0.09940) BD*( 1) C 2- O 3 + ( 66.84%) 0.8175* C 2 s( 27.89%)p 2.58( 71.99%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5280 -0.0117 -0.0052 -0.0001 + -0.5216 0.0332 -0.0002 -0.6641 -0.0015 + 0.0031 0.0753 0.0027 -0.0002 0.0197 + -0.0170 -0.0022 0.0015 -0.0046 -0.0025 + -0.0128 -0.0034 -0.0114 0.0038 -0.0020 + 0.0031 0.0062 -0.0016 0.0014 0.0083 + 0.0008 + ( 33.16%) -0.5759* O 3 s( 30.70%)p 2.25( 68.96%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 0.5541 0.0003 0.0015 -0.0001 + 0.5262 -0.0013 0.0072 0.6406 -0.0154 + 0.0037 -0.0446 0.0032 0.0005 0.0486 + 0.0013 0.0010 -0.0006 -0.0020 0.0005 + 0.0060 0.0002 -0.0306 0.0006 0.0009 + -0.0033 -0.0043 0.0015 -0.0017 -0.0063 + 0.0002 + 60. (0.08181) BD*( 1) C 2- C 12 + ( 52.17%) 0.7223* C 2 s( 36.69%)p 1.72( 63.22%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.6044 0.0386 0.0057 0.0002 + 0.7832 0.0028 -0.0112 -0.1314 -0.0082 + 0.0042 0.0368 0.0016 -0.0006 -0.0111 + -0.0032 0.0020 0.0002 0.0004 0.0004 + 0.0226 0.0024 -0.0066 0.0027 -0.0014 + -0.0088 0.0030 0.0009 -0.0010 0.0092 + -0.0076 + ( 47.83%) -0.6916* C 12 s( 28.37%)p 2.52( 71.48%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5325 0.0134 0.0041 -0.0001 + -0.8354 -0.0240 0.0065 0.1262 -0.0011 + 0.0023 -0.0165 0.0003 0.0005 -0.0058 + 0.0021 0.0024 0.0002 0.0006 0.0009 + 0.0281 -0.0019 -0.0154 0.0000 0.0012 + 0.0166 -0.0024 -0.0015 -0.0014 -0.0116 + 0.0059 + 61. (0.02512) BD*( 1) O 3- C 4 + ( 33.34%) 0.5774* O 3 s( 28.10%)p 2.55( 71.59%)d 0.01( 0.30%) + f 0.00( 0.01%) + 0.0000 -0.5300 0.0099 -0.0037 0.0001 + -0.3461 -0.0116 -0.0079 0.7215 -0.0150 + 0.0049 -0.2740 0.0045 -0.0020 0.0398 + 0.0011 -0.0191 0.0001 0.0217 -0.0002 + 0.0069 0.0006 0.0232 -0.0013 0.0047 + 0.0018 -0.0035 0.0038 0.0029 0.0039 + -0.0044 + ( 66.66%) -0.8165* C 4 s( 21.43%)p 3.66( 78.47%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4617 0.0333 -0.0003 0.0002 + 0.3017 -0.0429 0.0040 -0.7873 0.0272 + 0.0053 0.2667 -0.0083 -0.0016 0.0017 + -0.0157 0.0038 0.0090 0.0131 -0.0052 + 0.0170 -0.0058 0.0096 -0.0050 -0.0061 + -0.0033 0.0000 0.0010 0.0001 -0.0022 + 0.0026 + 62. (0.01850) BD*( 1) C 4- C 5 + ( 50.87%) 0.7132* C 4 s( 29.72%)p 2.36( 70.15%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5451 -0.0068 0.0019 -0.0002 + 0.6961 -0.0013 -0.0058 -0.1953 0.0197 + -0.0010 -0.4223 0.0012 -0.0019 -0.0074 + 0.0007 -0.0243 0.0000 0.0079 0.0008 + 0.0195 0.0006 -0.0058 -0.0020 0.0096 + 0.0035 0.0000 -0.0046 0.0031 0.0070 + -0.0058 + ( 49.13%) -0.7009* C 5 s( 26.27%)p 2.80( 73.58%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5124 -0.0124 -0.0016 0.0000 + -0.7282 0.0105 -0.0002 0.1759 0.0110 + -0.0067 0.4175 -0.0036 0.0001 -0.0132 + 0.0001 -0.0262 -0.0004 0.0128 0.0026 + 0.0129 -0.0036 -0.0072 -0.0010 -0.0104 + -0.0035 -0.0019 0.0034 -0.0048 -0.0075 + 0.0039 + 63. (0.01575) BD*( 1) C 4- H 13 + ( 39.70%) 0.6301* C 4 s( 24.39%)p 3.09( 75.50%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4938 -0.0070 0.0022 -0.0001 + 0.6327 0.0123 0.0079 0.5787 0.0165 + 0.0058 0.1388 0.0045 -0.0023 -0.0260 + 0.0004 -0.0077 0.0001 -0.0094 -0.0024 + 0.0000 0.0027 0.0113 -0.0014 -0.0067 + -0.0050 -0.0015 -0.0001 -0.0012 -0.0047 + 0.0056 + ( 60.30%) -0.7765* H 13 s( 99.89%)p 0.00( 0.11%) + -0.9994 0.0019 0.0001 -0.0245 -0.0222 + -0.0040 + 64. (0.02579) BD*( 1) C 4- H 14 + ( 40.55%) 0.6368* C 4 s( 24.49%)p 3.08( 75.39%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.4945 -0.0188 -0.0003 -0.0001 + -0.1469 -0.0070 0.0044 -0.0565 -0.0052 + 0.0012 -0.8538 -0.0062 0.0015 -0.0009 + 0.0014 -0.0134 -0.0028 -0.0034 0.0009 + -0.0048 -0.0027 -0.0288 0.0009 -0.0078 + -0.0035 -0.0009 -0.0003 -0.0016 -0.0053 + 0.0043 + ( 59.45%) -0.7711* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0041 0.0000 0.0043 0.0004 + 0.0319 + 65. (0.01879) BD*( 1) C 5- C 6 + ( 49.92%) 0.7065* C 5 s( 28.44%)p 2.51( 71.42%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 -0.5332 0.0077 -0.0009 0.0001 + -0.5681 0.0142 0.0012 -0.6210 -0.0001 + 0.0044 -0.0751 -0.0039 0.0011 -0.0263 + 0.0022 -0.0015 0.0018 -0.0095 -0.0029 + 0.0059 0.0012 0.0185 0.0006 0.0075 + 0.0055 0.0038 0.0005 0.0029 0.0081 + -0.0057 + ( 50.08%) -0.7077* C 6 s( 30.73%)p 2.25( 69.16%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 -0.5544 -0.0006 -0.0032 0.0002 + 0.5252 0.0150 -0.0080 0.6387 0.0002 + 0.0024 0.0863 -0.0023 0.0007 0.0184 + -0.0060 -0.0011 0.0020 -0.0034 0.0002 + -0.0003 -0.0035 0.0147 0.0007 -0.0038 + -0.0112 -0.0124 -0.0015 0.0042 -0.0110 + 0.0075 + 66. (0.01013) BD*( 1) C 5- H 15 + ( 38.79%) 0.6228* C 5 s( 22.81%)p 3.38( 77.09%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4775 -0.0063 0.0004 -0.0001 + -0.3322 -0.0063 0.0028 0.7510 0.0065 + 0.0045 -0.3105 -0.0085 0.0009 0.0147 + -0.0018 -0.0086 -0.0001 0.0199 0.0014 + 0.0103 -0.0034 0.0058 -0.0020 0.0078 + 0.0045 0.0000 0.0009 0.0023 0.0062 + -0.0048 + ( 61.21%) -0.7824* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0014 0.0002 0.0122 -0.0268 + 0.0100 + 67. (0.01817) BD*( 1) C 5- H 16 + ( 38.62%) 0.6214* C 5 s( 22.44%)p 3.45( 77.46%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4735 -0.0120 -0.0009 0.0000 + 0.1864 0.0029 -0.0006 0.1327 -0.0061 + 0.0050 0.8498 0.0064 0.0018 -0.0006 + -0.0002 -0.0103 0.0005 -0.0013 0.0031 + -0.0028 -0.0017 -0.0269 0.0015 0.0072 + 0.0043 0.0038 -0.0004 0.0042 0.0058 + -0.0032 + ( 61.38%) -0.7835* H 16 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0036 0.0000 -0.0059 -0.0052 + -0.0299 + 68. (0.02160) BD*( 1) C 6- C 7 + ( 49.62%) 0.7044* C 6 s( 35.67%)p 1.80( 64.21%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 -0.5972 0.0045 0.0027 0.0001 + -0.7903 0.0011 -0.0003 0.1311 -0.0180 + -0.0036 0.0006 -0.0009 0.0000 -0.0002 + 0.0050 -0.0005 -0.0003 -0.0012 -0.0009 + -0.0196 0.0057 0.0142 -0.0009 0.0002 + 0.0162 -0.0013 0.0000 -0.0007 -0.0133 + 0.0082 + ( 50.38%) -0.7098* C 7 s( 36.00%)p 1.77( 63.78%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 -0.5999 0.0058 0.0020 0.0000 + 0.7933 -0.0141 -0.0019 -0.0883 -0.0177 + 0.0031 0.0086 -0.0016 0.0009 0.0161 + 0.0017 0.0004 0.0002 -0.0011 -0.0004 + -0.0303 0.0023 0.0242 0.0008 0.0001 + -0.0154 0.0029 0.0009 0.0004 0.0161 + -0.0025 + 69. (0.02921) BD*( 1) C 6- C 12 + ( 50.60%) 0.7113* C 6 s( 33.44%)p 1.99( 66.42%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 -0.5782 -0.0028 0.0004 -0.0002 + 0.3130 -0.0049 -0.0008 -0.7470 0.0042 + 0.0001 -0.0906 -0.0013 0.0001 -0.0140 + 0.0046 0.0014 -0.0006 -0.0050 0.0004 + 0.0170 -0.0034 0.0204 0.0024 0.0039 + -0.0058 0.0141 0.0028 0.0024 -0.0132 + 0.0032 + ( 49.40%) -0.7029* C 12 s( 35.71%)p 1.80( 64.13%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 -0.5976 0.0032 0.0027 0.0000 + -0.2682 -0.0025 -0.0002 0.7522 -0.0084 + 0.0003 0.0587 -0.0023 0.0005 0.0170 + -0.0030 0.0014 -0.0003 -0.0053 0.0002 + 0.0175 -0.0043 0.0205 0.0009 -0.0036 + 0.0064 -0.0150 -0.0033 -0.0024 0.0127 + -0.0078 + 70. (0.37747) BD*( 2) C 6- C 12 + ( 54.16%) 0.7359* C 6 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0043 0.0071 -0.0012 0.0001 + -0.0166 -0.0050 0.0019 -0.1238 0.0018 + -0.0001 0.9917 0.0035 0.0057 -0.0012 + -0.0008 -0.0003 -0.0004 0.0164 -0.0057 + 0.0019 -0.0009 0.0046 0.0000 -0.0199 + 0.0005 0.0049 0.0029 -0.0013 0.0001 + -0.0011 + ( 45.84%) -0.6770* C 12 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0024 0.0061 -0.0023 -0.0002 + -0.0350 -0.0018 -0.0004 -0.0921 -0.0009 + -0.0013 0.9947 -0.0066 0.0051 -0.0010 + -0.0001 0.0030 -0.0049 -0.0115 0.0017 + -0.0009 0.0006 0.0007 0.0015 -0.0231 + 0.0018 0.0057 -0.0001 0.0011 0.0001 + 0.0000 + 71. (0.02618) BD*( 1) C 7- C 8 + ( 49.86%) 0.7061* C 7 s( 35.71%)p 1.79( 64.06%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 -0.5975 0.0098 0.0039 0.0002 + -0.5178 0.0259 -0.0041 -0.6050 -0.0078 + 0.0018 -0.0756 -0.0004 0.0002 -0.0267 + 0.0046 -0.0033 0.0006 -0.0072 -0.0006 + 0.0189 0.0047 0.0229 0.0007 0.0041 + 0.0091 0.0130 0.0011 -0.0042 0.0144 + -0.0094 + ( 50.14%) -0.7081* C 8 s( 38.50%)p 1.59( 61.37%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6204 0.0085 0.0038 0.0002 + 0.4367 0.0016 0.0018 0.6447 -0.0227 + 0.0033 0.0827 -0.0025 0.0004 -0.0197 + 0.0104 -0.0028 -0.0012 -0.0040 -0.0012 + 0.0011 -0.0045 0.0179 0.0026 -0.0040 + -0.0088 -0.0125 -0.0018 0.0041 -0.0142 + 0.0040 + 72. (0.37616) BD*( 2) C 7- C 8 + ( 51.01%) 0.7142* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0024 0.0009 -0.0004 0.0000 + -0.0211 -0.0003 -0.0002 -0.1085 0.0008 + -0.0011 0.9934 -0.0023 0.0092 -0.0006 + 0.0003 -0.0039 -0.0051 0.0175 -0.0047 + 0.0022 -0.0004 0.0035 -0.0009 -0.0213 + 0.0013 0.0054 0.0028 0.0016 0.0001 + -0.0003 + ( 48.99%) -0.6999* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0002 0.0002 -0.0003 0.0000 + -0.0232 -0.0003 -0.0005 -0.1118 -0.0004 + -0.0017 0.9929 0.0001 0.0143 0.0003 + -0.0015 -0.0004 -0.0124 -0.0076 -0.0035 + -0.0008 0.0001 -0.0013 -0.0012 -0.0232 + 0.0012 0.0062 0.0017 -0.0012 -0.0002 + -0.0001 + 73. (0.01478) BD*( 1) C 7- H 17 + ( 38.50%) 0.6204* C 7 s( 28.12%)p 2.55( 71.78%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5301 -0.0115 -0.0061 -0.0001 + -0.3144 -0.0063 0.0025 0.7825 0.0142 + -0.0083 0.0800 0.0012 -0.0012 0.0110 + -0.0056 0.0007 -0.0009 -0.0036 0.0003 + 0.0137 -0.0039 0.0132 0.0003 -0.0039 + 0.0062 -0.0153 -0.0032 -0.0021 0.0101 + -0.0040 + ( 61.50%) -0.7842* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0008 0.0114 -0.0256 + -0.0026 + 74. (0.02941) BD*( 1) C 8-Br 9 + ( 51.04%) 0.7144* C 8 s( 22.85%)p 3.36( 76.71%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4775 0.0201 0.0126 0.0001 + 0.8657 0.0218 -0.0287 -0.1275 -0.0051 + 0.0035 0.0060 0.0000 -0.0003 -0.0130 + -0.0007 0.0012 -0.0004 0.0020 -0.0014 + 0.0429 0.0026 -0.0371 0.0091 -0.0004 + -0.0223 0.0034 0.0008 0.0013 0.0167 + -0.0076 + ( 48.96%) -0.6997*Br 9 s( 13.81%)p 6.22( 85.94%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3703 0.0316 + 0.0000 0.0000 0.0000 -0.9159 -0.0458 + -0.0035 0.0000 0.0000 0.1353 0.0069 + 0.0004 0.0000 0.0000 -0.0065 -0.0003 + 0.0000 0.0000 -0.0121 0.0011 -0.0006 + 0.0000 0.0005 -0.0001 0.0000 0.0000 + -0.0004 -0.0001 0.0000 0.0000 0.0401 + 0.0036 0.0019 0.0000 -0.0228 0.0027 + -0.0010 0.0001 0.0078 -0.0011 -0.0002 + 0.0000 -0.0091 0.0043 + 75. (0.02778) BD*( 1) C 8- C 10 + ( 49.72%) 0.7051* C 8 s( 38.43%)p 1.60( 61.43%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6198 -0.0089 -0.0057 0.0000 + -0.2331 -0.0085 -0.0014 0.7438 -0.0202 + 0.0067 0.0785 -0.0024 0.0007 -0.0176 + 0.0057 -0.0016 -0.0008 0.0044 0.0014 + -0.0114 0.0093 -0.0174 -0.0026 -0.0040 + 0.0049 -0.0151 -0.0038 -0.0022 0.0122 + -0.0091 + ( 50.28%) -0.7091* C 10 s( 35.33%)p 1.82( 64.44%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5944 -0.0058 -0.0039 -0.0001 + 0.3255 -0.0291 0.0032 -0.7297 0.0031 + 0.0023 -0.0721 -0.0002 0.0003 -0.0135 + 0.0057 -0.0013 0.0006 0.0074 0.0004 + -0.0298 -0.0018 -0.0228 -0.0008 0.0039 + -0.0050 0.0149 0.0031 0.0026 -0.0158 + 0.0051 + 76. (0.01398) BD*( 1) C 10- C 11 + ( 49.60%) 0.7043* C 10 s( 35.98%)p 1.77( 63.81%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.5997 0.0106 -0.0005 0.0001 + 0.7863 -0.0137 -0.0035 -0.1369 0.0280 + -0.0049 0.0003 0.0026 -0.0008 -0.0001 + -0.0034 -0.0016 -0.0004 -0.0009 -0.0005 + -0.0327 0.0008 0.0237 0.0018 -0.0004 + -0.0157 0.0016 -0.0001 0.0008 0.0126 + -0.0092 + ( 50.40%) -0.7099* C 11 s( 36.06%)p 1.77( 63.77%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.6004 0.0101 0.0016 0.0000 + -0.7929 0.0196 0.0001 0.0881 0.0239 + -0.0046 -0.0130 0.0027 -0.0004 0.0163 + 0.0027 0.0002 0.0003 -0.0009 -0.0007 + -0.0221 0.0054 0.0213 0.0014 0.0001 + 0.0149 -0.0027 -0.0011 -0.0003 -0.0155 + 0.0026 + 77. (0.28790) BD*( 2) C 10- C 11 + ( 47.22%) 0.6872* C 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0011 0.0005 -0.0002 0.0000 + -0.0200 -0.0009 -0.0003 -0.1080 -0.0014 + -0.0013 0.9933 0.0140 0.0108 0.0021 + -0.0002 -0.0157 0.0038 -0.0120 -0.0012 + -0.0009 -0.0001 -0.0027 0.0000 -0.0209 + 0.0006 0.0056 0.0007 -0.0030 -0.0004 + 0.0000 + ( 52.78%) -0.7265* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 -0.0012 0.0010 -0.0002 0.0000 + -0.0267 -0.0008 -0.0005 -0.1023 -0.0006 + -0.0007 0.9939 0.0117 0.0092 -0.0011 + 0.0006 0.0127 -0.0060 -0.0146 -0.0002 + -0.0021 0.0000 -0.0014 0.0000 -0.0190 + 0.0015 0.0046 0.0019 0.0023 0.0002 + -0.0003 + 78. (0.01360) BD*( 1) C 10- H 18 + ( 38.29%) 0.6188* C 10 s( 28.53%)p 2.50( 71.38%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5339 -0.0123 -0.0035 -0.0001 + -0.5218 -0.0153 0.0050 -0.6590 -0.0098 + 0.0049 -0.0828 -0.0015 0.0006 -0.0191 + 0.0050 -0.0024 0.0006 -0.0031 0.0002 + 0.0046 -0.0005 0.0111 -0.0004 0.0041 + 0.0104 0.0126 0.0015 -0.0038 0.0098 + -0.0052 + ( 61.71%) -0.7856* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 0.0179 0.0216 + 0.0027 + 79. (0.01767) BD*( 1) C 11- C 12 + ( 51.49%) 0.7176* C 11 s( 35.14%)p 1.84( 64.67%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5928 -0.0058 -0.0002 0.0000 + -0.5150 0.0265 0.0012 -0.6123 0.0015 + 0.0043 -0.0761 0.0002 0.0000 0.0263 + -0.0039 0.0032 -0.0005 0.0060 0.0004 + -0.0121 -0.0013 -0.0230 -0.0019 0.0035 + 0.0083 0.0115 0.0008 -0.0035 0.0112 + -0.0099 + ( 48.51%) -0.6965* C 12 s( 35.77%)p 1.79( 64.08%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5979 -0.0152 -0.0003 0.0000 + 0.4759 0.0038 -0.0011 0.6387 -0.0176 + 0.0013 0.0775 -0.0029 0.0005 0.0211 + -0.0053 0.0027 -0.0004 0.0037 -0.0005 + 0.0000 0.0041 -0.0197 -0.0013 -0.0039 + -0.0105 -0.0123 -0.0015 0.0045 -0.0142 + 0.0052 + 80. (0.01254) BD*( 1) C 11- H 19 + ( 37.76%) 0.6145* C 11 s( 28.66%)p 2.49( 71.26%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 -0.5352 -0.0122 -0.0017 0.0000 + 0.3196 0.0063 -0.0049 -0.7777 -0.0174 + 0.0018 -0.0721 -0.0029 -0.0006 0.0120 + -0.0049 0.0016 -0.0002 -0.0032 0.0001 + 0.0116 -0.0044 0.0101 -0.0009 0.0035 + -0.0060 0.0147 0.0027 0.0019 -0.0097 + 0.0037 + ( 62.24%) -0.7889* H 19 s( 99.91%)p 0.00( 0.09%) + -0.9996 0.0017 0.0006 -0.0139 0.0261 + 0.0016 + 81. (0.00214) RY ( 1) O 1 s( 1.44%)p66.62( 95.76%)d 1.90( 2.73%) + f 0.05( 0.07%) + 0.0000 0.0041 0.1171 -0.0252 0.0019 + 0.0095 -0.8585 -0.0565 -0.0036 -0.4523 + -0.0533 0.0007 0.0978 0.0160 -0.0586 + -0.0750 0.0169 0.0079 0.0142 0.0139 + 0.0976 0.0768 0.0451 -0.0084 0.0042 + 0.0009 -0.0094 0.0069 -0.0029 -0.0071 + -0.0223 + 82. (0.00115) RY ( 2) O 1 s( 0.02%)p99.99( 96.64%)d99.99( 3.27%) + f 3.26( 0.06%) + 0.0000 -0.0002 -0.0016 0.0140 0.0006 + -0.0029 0.0423 0.0060 -0.0007 0.1370 + 0.0155 0.0030 0.9704 0.0614 -0.0020 + -0.0030 0.1213 -0.0614 -0.0293 0.1080 + 0.0238 -0.0223 0.0050 -0.0255 0.0034 + 0.0028 -0.0005 0.0085 -0.0235 -0.0006 + 0.0007 + 83. (0.00024) RY ( 3) O 1 s( 71.18%)p 0.13( 9.26%)d 0.27( 19.49%) + f 0.00( 0.07%) + 0.0000 -0.0011 0.8417 0.0564 0.0081 + 0.0103 0.0331 0.1222 -0.0061 0.1511 + -0.2243 0.0001 -0.0235 0.0523 0.0917 + 0.0110 0.0553 -0.0098 0.0915 0.0042 + -0.2185 0.0722 0.3481 -0.0261 0.0012 + 0.0019 -0.0026 0.0120 -0.0104 0.0148 + 0.0155 + 84. (0.00010) RY ( 4) O 1 s( 7.30%)p 1.46( 10.66%)d10.57( 77.12%) + f 0.68( 4.93%) + 85. (0.00009) RY ( 5) O 1 s( 1.59%)p 1.62( 2.58%)d58.43( 93.10%) + f 1.71( 2.73%) + 86. (0.00004) RY ( 6) O 1 s( 16.58%)p 3.97( 65.90%)d 1.01( 16.72%) + f 0.05( 0.80%) + 87. (0.00003) RY ( 7) O 1 s( 2.15%)p 9.02( 19.38%)d35.17( 75.59%) + f 1.34( 2.89%) + 88. (0.00001) RY ( 8) O 1 s( 35.78%)p 1.37( 48.98%)d 0.28( 9.93%) + f 0.15( 5.31%) + 89. (0.00001) RY ( 9) O 1 s( 11.71%)p 5.43( 63.58%)d 1.11( 12.97%) + f 1.00( 11.73%) + 90. (0.00000) RY (10) O 1 s( 0.13%)p70.45( 8.84%)d99.99( 85.34%) + f45.28( 5.69%) + 91. (0.00000) RY (11) O 1 s( 7.86%)p 3.10( 24.40%)d 7.94( 62.41%) + f 0.68( 5.33%) + 92. (0.00000) RY (12) O 1 s( 6.55%)p 8.33( 54.56%)d 4.39( 28.73%) + f 1.55( 10.16%) + 93. (0.00000) RY (13) O 1 s( 21.11%)p 0.07( 1.41%)d 1.13( 23.84%) + f 2.54( 53.64%) + 94. (0.00000) RY (14) O 1 s( 18.65%)p 0.44( 8.13%)d 2.32( 43.21%) + f 1.61( 30.01%) + 95. (0.00000) RY (15) O 1 s( 19.02%)p 2.46( 46.71%)d 0.99( 18.80%) + f 0.81( 15.47%) + 96. (0.00000) RY (16) O 1 s( 0.29%)p 0.32( 0.09%)d99.99( 90.79%) + f30.82( 8.84%) + 97. (0.00000) RY (17) O 1 s( 1.96%)p 4.63( 9.08%)d 2.35( 4.61%) + f42.97( 84.34%) + 98. (0.00000) RY (18) O 1 s( 16.87%)p 0.72( 12.18%)d 2.17( 36.60%) + f 2.04( 34.36%) + 99. (0.00000) RY (19) O 1 s( 10.19%)p 0.06( 0.58%)d 7.04( 71.73%) + f 1.72( 17.50%) + 100. (0.00000) RY (20) O 1 s( 7.10%)p 0.14( 1.00%)d 7.93( 56.24%) + f 5.03( 35.66%) + 101. (0.00000) RY (21) O 1 s( 9.91%)p 0.19( 1.91%)d 3.54( 35.10%) + f 5.36( 53.08%) + 102. (0.00000) RY (22) O 1 s( 1.37%)p 2.79( 3.83%)d39.21( 53.78%) + f29.91( 41.02%) + 103. (0.00000) RY (23) O 1 s( 0.07%)p 1.75( 0.13%)d36.11( 2.64%) + f99.99( 97.16%) + 104. (0.00000) RY (24) O 1 s( 17.69%)p 0.43( 7.60%)d 1.04( 18.44%) + f 3.18( 56.27%) + 105. (0.00000) RY (25) O 1 s( 9.05%)p 0.14( 1.24%)d 1.89( 17.09%) + f 8.03( 72.62%) + 106. (0.00000) RY (26) O 1 s( 4.55%)p 1.49( 6.80%)d 8.43( 38.39%) + f11.04( 50.25%) + 107. (0.01338) RY ( 1) C 2 s( 21.65%)p 3.58( 77.60%)d 0.03( 0.55%) + f 0.01( 0.20%) + 0.0000 0.0423 0.4598 -0.0572 -0.0009 + -0.0406 -0.4677 -0.0228 0.0308 0.7375 + -0.0179 -0.0068 -0.0992 0.0007 -0.0399 + -0.0144 -0.0073 0.0011 -0.0187 -0.0192 + 0.0159 -0.0420 -0.0171 -0.0248 -0.0096 + -0.0092 0.0208 -0.0060 -0.0091 -0.0330 + 0.0143 + 108. (0.00700) RY ( 2) C 2 s( 1.53%)p50.05( 76.83%)d13.93( 21.38%) + f 0.17( 0.26%) + 0.0000 0.0120 0.1219 0.0148 0.0115 + -0.0334 -0.6974 -0.0059 -0.0165 -0.5291 + -0.0019 -0.0032 -0.0083 0.0226 -0.2046 + 0.0765 0.0570 -0.0070 0.1624 0.0661 + 0.3400 -0.0843 0.0562 0.0785 0.0133 + 0.0309 -0.0084 0.0087 0.0080 0.0289 + -0.0197 + 109. (0.00379) RY ( 3) C 2 s( 0.92%)p 5.65( 5.22%)d99.99( 93.30%) + f 0.60( 0.56%) + 0.0000 -0.0010 0.0923 0.0240 -0.0114 + 0.0020 0.0735 -0.0647 -0.0035 0.0354 + -0.0225 -0.0468 0.1425 0.1354 0.0420 + -0.0153 0.0587 0.0404 0.8465 0.3258 + -0.2346 -0.0213 -0.2021 -0.0829 0.0424 + -0.0143 0.0242 0.0476 0.0008 -0.0062 + 0.0257 + 110. (0.00177) RY ( 4) C 2 s( 9.80%)p 1.55( 15.18%)d 7.45( 72.95%) + f 0.21( 2.07%) + 0.0000 0.0029 0.2470 -0.1916 -0.0142 + 0.0050 -0.2137 -0.0321 0.0199 -0.2884 + -0.0081 0.0048 -0.1436 -0.0283 0.6805 + -0.3046 -0.0783 0.0244 -0.1123 -0.0259 + -0.3482 0.1298 -0.0944 -0.0814 0.0187 + -0.0593 -0.0720 0.0210 -0.0153 -0.0577 + -0.0874 + 111. (0.00111) RY ( 5) C 2 s( 34.10%)p 0.67( 22.85%)d 1.23( 41.94%) + f 0.03( 1.10%) + 0.0000 -0.0105 0.5739 0.1072 0.0030 + -0.0293 0.3868 0.0095 0.0223 -0.0849 + -0.1691 -0.0086 0.2031 0.0177 0.2646 + -0.0199 -0.0681 -0.0701 0.0449 -0.0672 + 0.5126 -0.2410 0.0522 0.0967 0.0014 + 0.0438 -0.0206 0.0093 0.0285 0.0552 + -0.0690 + 112. (0.00083) RY ( 6) C 2 s( 6.11%)p 2.30( 14.07%)d12.96( 79.24%) + f 0.09( 0.58%) + 0.0000 -0.0046 0.2432 0.0444 -0.0001 + -0.0089 0.1420 0.0714 0.0028 -0.0833 + -0.0294 0.0224 -0.2866 -0.1579 -0.0599 + 0.0650 0.8560 0.1820 -0.0321 0.0069 + -0.1011 0.0524 0.0585 0.0345 0.0222 + -0.0116 0.0231 -0.0579 -0.0326 0.0064 + 0.0137 + 113. (0.00027) RY ( 7) C 2 s( 29.84%)p 0.89( 26.62%)d 1.36( 40.69%) + f 0.10( 2.84%) + 0.0000 -0.0120 0.4084 -0.3625 0.0103 + -0.0133 0.2349 0.1534 0.0006 -0.2043 + 0.2028 0.0039 -0.3104 -0.0900 -0.4741 + -0.0896 -0.3036 -0.0352 0.0051 0.0060 + -0.0689 0.1279 -0.1464 -0.1951 -0.0218 + 0.0036 0.0863 -0.0082 0.0014 -0.0418 + 0.1365 + 114. (0.00024) RY ( 8) C 2 s( 7.27%)p 1.23( 8.93%)d10.66( 77.47%) + f 0.87( 6.33%) + 0.0000 -0.0041 0.2347 0.1247 -0.0445 + -0.0046 -0.0110 0.1367 -0.0206 -0.0545 + -0.1586 -0.0032 0.1866 -0.0844 0.0170 + 0.6292 -0.1672 0.0700 -0.0737 0.1052 + -0.1982 0.5170 0.0622 0.1364 0.0215 + -0.0562 -0.2029 0.0871 -0.0102 0.1029 + -0.0166 + 115. (0.00017) RY ( 9) C 2 s( 25.37%)p 2.25( 57.18%)d 0.63( 15.93%) + f 0.06( 1.51%) + 0.0000 0.0051 -0.0338 0.5017 -0.0287 + -0.0028 0.0333 -0.1017 0.0046 -0.0083 + -0.2871 0.0117 -0.6579 -0.2119 0.0060 + -0.0519 -0.2867 -0.0502 0.1513 0.0404 + -0.0530 -0.0690 0.1099 0.1665 0.0110 + -0.0145 -0.0181 -0.0651 -0.0408 0.0877 + 0.0300 + 116. (0.00008) RY (10) C 2 s( 29.61%)p 1.10( 32.66%)d 0.99( 29.44%) + f 0.28( 8.29%) + 117. (0.00004) RY (11) C 2 s( 1.26%)p36.96( 46.73%)d38.42( 48.58%) + f 2.71( 3.43%) + 118. (0.00002) RY (12) C 2 s( 4.79%)p 2.71( 13.00%)d11.22( 53.75%) + f 5.94( 28.47%) + 119. (0.00002) RY (13) C 2 s( 0.81%)p18.40( 14.92%)d59.18( 47.99%) + f44.75( 36.29%) + 120. (0.00002) RY (14) C 2 s( 0.78%)p42.87( 33.23%)d40.48( 31.38%) + f44.65( 34.61%) + 121. (0.00001) RY (15) C 2 s( 1.68%)p12.48( 20.96%)d18.78( 31.54%) + f27.28( 45.82%) + 122. (0.00001) RY (16) C 2 s( 19.99%)p 1.64( 32.81%)d 0.77( 15.35%) + f 1.59( 31.86%) + 123. (0.00000) RY (17) C 2 s( 0.95%)p16.77( 15.97%)d77.26( 73.55%) + f10.01( 9.53%) + 124. (0.00000) RY (18) C 2 s( 4.07%)p11.09( 45.16%)d11.59( 47.20%) + f 0.87( 3.56%) + 125. (0.00000) RY (19) C 2 s( 5.45%)p 0.05( 0.26%)d14.83( 80.83%) + f 2.47( 13.46%) + 126. (0.00000) RY (20) C 2 s( 12.33%)p 1.92( 23.70%)d 1.60( 19.69%) + f 3.59( 44.28%) + 127. (0.00000) RY (21) C 2 s( 0.42%)p 0.48( 0.20%)d12.93( 5.38%) + f99.99( 94.01%) + 128. (0.00000) RY (22) C 2 s( 2.97%)p 0.29( 0.87%)d 4.30( 12.78%) + f28.06( 83.38%) + 129. (0.00000) RY (23) C 2 s( 17.47%)p 0.56( 9.77%)d 1.09( 18.98%) + f 3.08( 53.78%) + 130. (0.00000) RY (24) C 2 s( 1.57%)p 0.55( 0.86%)d 3.77( 5.92%) + f58.32( 91.65%) + 131. (0.00000) RY (25) C 2 s( 0.75%)p 3.94( 2.95%)d29.08( 21.79%) + f99.45( 74.51%) + 132. (0.00000) RY (26) C 2 s( 58.48%)p 0.04( 2.09%)d 0.20( 11.90%) + f 0.47( 27.53%) + 133. (0.00295) RY ( 1) O 3 s( 1.20%)p80.50( 96.25%)d 2.04( 2.44%) + f 0.10( 0.12%) + 0.0000 0.0053 0.1092 -0.0023 -0.0019 + 0.0028 -0.5098 0.0002 -0.0042 0.4337 + 0.0286 -0.0068 0.7163 0.0211 0.0105 + -0.0232 0.0201 -0.0457 0.0255 0.0376 + 0.1282 0.0422 -0.0134 -0.0279 0.0048 + -0.0145 0.0208 0.0053 0.0143 0.0106 + 0.0137 + 134. (0.00265) RY ( 2) O 3 s( 25.12%)p 2.59( 64.94%)d 0.39( 9.79%) + f 0.01( 0.16%) + 0.0000 0.0105 0.5001 -0.0301 -0.0047 + 0.0060 -0.4922 0.0133 -0.0063 0.2122 + 0.0349 0.0092 -0.5999 -0.0236 0.0557 + -0.0060 -0.0442 0.0520 0.0973 -0.0011 + 0.2320 0.0933 0.1317 0.0264 -0.0076 + 0.0042 0.0010 -0.0086 -0.0026 0.0158 + 0.0352 + 135. (0.00119) RY ( 3) O 3 s( 39.40%)p 1.15( 45.41%)d 0.37( 14.41%) + f 0.02( 0.78%) + 0.0000 0.0046 0.6204 0.0949 0.0075 + -0.0058 0.6134 0.1026 -0.0154 0.1429 + 0.0605 0.0026 0.2072 0.0044 0.2615 + -0.0023 -0.0146 -0.0337 0.0760 0.0005 + 0.2379 -0.0586 0.0905 0.0203 -0.0030 + -0.0043 0.0126 -0.0205 -0.0022 -0.0461 + 0.0709 + 136. (0.00049) RY ( 4) O 3 s( 17.88%)p 3.67( 65.62%)d 0.86( 15.34%) + f 0.07( 1.17%) + 0.0000 0.0035 0.4118 0.0956 0.0071 + 0.0096 -0.2135 0.0167 -0.0052 -0.7396 + -0.0350 0.0052 0.2472 0.0275 -0.2393 + -0.2178 -0.0219 0.0528 -0.0621 0.0241 + -0.0633 0.1167 0.1475 0.0398 -0.0105 + -0.0043 -0.0025 0.0031 -0.0364 -0.0606 + -0.0809 + 137. (0.00013) RY ( 5) O 3 s( 8.29%)p 2.03( 16.83%)d 8.78( 72.74%) + f 0.26( 2.14%) + 0.0000 -0.0053 0.2874 0.0067 -0.0148 + 0.0040 0.1456 -0.2077 0.0533 0.2853 + -0.1350 -0.0086 -0.0347 -0.0126 -0.6020 + 0.2325 0.1138 -0.0796 -0.3864 -0.0836 + -0.3069 0.1635 -0.1035 0.0618 -0.0651 + 0.0192 0.0414 -0.0739 -0.0745 0.0201 + 0.0607 + 138. (0.00012) RY ( 6) O 3 s( 0.61%)p 3.46( 2.11%)d99.99( 95.13%) + f 3.53( 2.15%) + 0.0000 0.0025 0.0483 0.0613 -0.0007 + -0.0105 0.0624 0.0558 0.0182 0.0164 + -0.1003 0.0150 -0.0068 -0.0555 -0.4126 + 0.0262 -0.3632 0.1731 0.4502 0.4033 + 0.1417 -0.1360 -0.4538 -0.0927 -0.0420 + -0.0554 0.0294 -0.0890 0.0766 -0.0276 + -0.0355 + 139. (0.00008) RY ( 7) O 3 s( 0.83%)p 9.59( 8.01%)d99.99( 89.85%) + f 1.57( 1.31%) + 140. (0.00006) RY ( 8) O 3 s( 2.76%)p 1.70( 4.69%)d32.14( 88.72%) + f 1.39( 3.83%) + 141. (0.00004) RY ( 9) O 3 s( 12.39%)p 1.55( 19.23%)d 5.36( 66.35%) + f 0.16( 2.03%) + 142. (0.00001) RY (10) O 3 s( 12.05%)p 3.71( 44.69%)d 3.43( 41.37%) + f 0.16( 1.89%) + 143. (0.00001) RY (11) O 3 s( 31.29%)p 0.40( 12.44%)d 0.72( 22.48%) + f 1.08( 33.80%) + 144. (0.00001) RY (12) O 3 s( 6.58%)p 7.62( 50.10%)d 6.08( 40.00%) + f 0.51( 3.33%) + 145. (0.00000) RY (13) O 3 s( 0.06%)p99.99( 47.54%)d99.99( 42.12%) + f99.99( 10.29%) + 146. (0.00000) RY (14) O 3 s( 2.42%)p 0.14( 0.35%)d24.62( 59.58%) + f15.56( 37.65%) + 147. (0.00000) RY (15) O 3 s( 14.08%)p 1.49( 20.96%)d 1.70( 23.90%) + f 2.92( 41.06%) + 148. (0.00000) RY (16) O 3 s( 5.74%)p 1.36( 7.79%)d 4.81( 27.58%) + f10.26( 58.89%) + 149. (0.00000) RY (17) O 3 s( 10.26%)p 0.73( 7.47%)d 4.94( 50.72%) + f 3.07( 31.55%) + 150. (0.00000) RY (18) O 3 s( 40.98%)p 0.03( 1.41%)d 0.27( 11.16%) + f 1.13( 46.46%) + 151. (0.00000) RY (19) O 3 s( 4.90%)p 0.83( 4.05%)d 7.46( 36.59%) + f11.11( 54.46%) + 152. (0.00000) RY (20) O 3 s( 3.25%)p 0.26( 0.85%)d 5.90( 19.20%) + f23.57( 76.69%) + 153. (0.00000) RY (21) O 3 s( 31.27%)p 0.14( 4.47%)d 0.37( 11.50%) + f 1.69( 52.76%) + 154. (0.00000) RY (22) O 3 s( 1.57%)p23.01( 36.15%)d11.44( 17.97%) + f28.20( 44.31%) + 155. (0.00000) RY (23) O 3 s( 12.01%)p 2.61( 31.33%)d 4.24( 50.92%) + f 0.48( 5.74%) + 156. (0.00000) RY (24) O 3 s( 0.34%)p 2.27( 0.78%)d63.31( 21.61%) + f99.99( 77.28%) + 157. (0.00000) RY (25) O 3 s( 11.68%)p 0.03( 0.34%)d 4.79( 55.99%) + f 2.74( 31.99%) + 158. (0.00000) RY (26) O 3 s( 3.15%)p 2.24( 7.05%)d 3.70( 11.64%) + f24.81( 78.16%) + 159. (0.00331) RY ( 1) C 4 s( 8.08%)p 9.34( 75.42%)d 2.02( 16.29%) + f 0.03( 0.21%) + 0.0000 0.0190 0.2800 0.0433 -0.0119 + -0.0308 -0.5778 0.1535 0.0479 0.6003 + -0.0507 -0.0162 -0.1743 0.0010 -0.1811 + -0.0438 0.1319 0.1319 0.1777 0.0663 + 0.2319 0.0599 -0.0014 -0.0083 -0.0318 + -0.0003 -0.0055 -0.0090 0.0078 0.0177 + 0.0252 + 160. (0.00181) RY ( 2) C 4 s( 1.07%)p63.93( 68.35%)d27.97( 29.91%) + f 0.63( 0.67%) + 0.0000 0.0062 0.1027 -0.0102 -0.0001 + 0.0193 -0.6115 -0.0944 0.0208 -0.4859 + -0.1686 -0.0046 -0.1032 0.1571 0.2662 + -0.1732 0.0197 -0.0853 -0.4102 0.0003 + 0.0649 0.0979 0.0884 -0.0268 0.0065 + -0.0294 0.0317 0.0336 0.0211 -0.0568 + -0.0027 + 161. (0.00146) RY ( 3) C 4 s( 9.96%)p 2.45( 24.40%)d 6.48( 64.57%) + f 0.11( 1.06%) + 0.0000 0.0025 0.3143 0.0289 0.0004 + -0.0127 0.3169 0.1254 -0.0118 0.1787 + 0.0728 -0.0266 0.1964 0.2259 -0.1656 + -0.0143 0.2119 -0.0744 -0.5337 -0.1083 + 0.2255 0.0896 0.4302 -0.1648 -0.0272 + -0.0380 0.0672 0.0371 0.0283 0.0135 + -0.0395 + 162. (0.00063) RY ( 4) C 4 s( 4.85%)p 8.50( 41.27%)d10.80( 52.43%) + f 0.30( 1.45%) + 0.0000 -0.0062 0.2161 -0.0385 0.0179 + -0.0035 -0.0495 -0.1707 0.0177 -0.0146 + 0.0699 -0.0148 0.6104 -0.0541 0.3200 + -0.2580 -0.1019 0.2595 0.3344 0.1425 + 0.0050 0.1646 0.1733 -0.2972 0.0021 + -0.0647 -0.0357 0.0161 0.0455 0.0671 + -0.0464 + 163. (0.00034) RY ( 5) C 4 s( 19.29%)p 1.84( 35.41%)d 2.22( 42.76%) + f 0.13( 2.54%) + 0.0000 -0.0017 0.4209 -0.1246 -0.0160 + 0.0156 0.2485 -0.2597 0.0069 0.1371 + -0.1178 -0.0123 -0.4372 0.0248 0.4332 + 0.1720 0.1531 0.0756 0.0378 -0.0087 + -0.2877 0.3108 -0.0181 0.0073 -0.1142 + -0.0606 -0.0048 0.0303 -0.0317 -0.0461 + 0.0680 + 164. (0.00024) RY ( 6) C 4 s( 7.24%)p 2.75( 19.90%)d 9.63( 69.75%) + f 0.43( 3.10%) + 0.0000 0.0000 0.2340 0.1314 0.0200 + -0.0069 -0.1368 0.0425 -0.0069 0.1547 + -0.2282 0.0107 0.3150 -0.0556 -0.1640 + 0.2288 -0.4495 -0.2279 -0.1880 -0.2203 + -0.4212 0.2303 -0.2235 -0.0017 0.0780 + 0.0234 0.0621 -0.0782 -0.0608 0.0355 + -0.0974 + 165. (0.00016) RY ( 7) C 4 s( 4.33%)p 6.27( 27.11%)d14.67( 63.49%) + f 1.17( 5.07%) + 0.0000 0.0105 0.2004 -0.0472 -0.0278 + 0.0066 0.0140 0.1205 -0.0057 -0.3718 + -0.1114 -0.0106 -0.0715 0.3170 -0.5484 + -0.1603 0.1090 0.2898 0.2894 -0.0976 + -0.3154 0.1024 0.0926 -0.0288 -0.1469 + -0.0170 0.0380 0.0445 -0.1351 -0.0677 + 0.0504 + 166. (0.00011) RY ( 8) C 4 s( 22.82%)p 0.40( 9.15%)d 2.83( 64.47%) + f 0.16( 3.56%) + 0.0000 -0.0010 0.4745 -0.0536 0.0144 + 0.0034 0.0923 -0.1571 0.0109 -0.0185 + -0.2355 -0.0059 0.0436 -0.0196 -0.0703 + -0.1591 -0.0098 -0.1242 -0.0450 0.2979 + -0.0743 -0.6887 -0.1499 0.0767 0.0233 + 0.0692 -0.0594 0.0778 0.1277 0.0174 + -0.0639 + 167. (0.00004) RY ( 9) C 4 s( 10.46%)p 3.71( 38.77%)d 3.00( 31.35%) + f 1.86( 19.42%) + 168. (0.00003) RY (10) C 4 s( 2.82%)p15.96( 45.02%)d16.26( 45.87%) + f 2.23( 6.29%) + 169. (0.00002) RY (11) C 4 s( 2.74%)p17.15( 47.07%)d10.46( 28.71%) + f 7.82( 21.47%) + 170. (0.00002) RY (12) C 4 s( 6.98%)p 3.39( 23.70%)d 6.98( 48.76%) + f 2.94( 20.55%) + 171. (0.00001) RY (13) C 4 s( 9.38%)p 3.58( 33.53%)d 5.32( 49.84%) + f 0.77( 7.25%) + 172. (0.00000) RY (14) C 4 s( 45.94%)p 0.10( 4.41%)d 0.70( 32.09%) + f 0.38( 17.56%) + 173. (0.00000) RY (15) C 4 s( 17.08%)p 0.20( 3.33%)d 2.44( 41.69%) + f 2.22( 37.90%) + 174. (0.00000) RY (16) C 4 s( 0.56%)p51.62( 29.06%)d95.84( 53.96%) + f29.15( 16.41%) + 175. (0.00000) RY (17) C 4 s( 35.86%)p 0.09( 3.08%)d 0.73( 26.23%) + f 0.97( 34.82%) + 176. (0.00000) RY (18) C 4 s( 17.08%)p 0.83( 14.12%)d 2.92( 49.92%) + f 1.11( 18.88%) + 177. (0.00000) RY (19) C 4 s( 13.00%)p 1.93( 25.03%)d 3.09( 40.20%) + f 1.67( 21.77%) + 178. (0.00000) RY (20) C 4 s( 6.87%)p 0.21( 1.45%)d 2.68( 18.37%) + f10.68( 73.32%) + 179. (0.00000) RY (21) C 4 s( 9.75%)p 0.15( 1.44%)d 1.82( 17.75%) + f 7.29( 71.06%) + 180. (0.00000) RY (22) C 4 s( 16.68%)p 0.54( 8.96%)d 1.41( 23.49%) + f 3.05( 50.86%) + 181. (0.00000) RY (23) C 4 s( 3.38%)p 2.77( 9.37%)d 5.66( 19.16%) + f20.12( 68.09%) + 182. (0.00000) RY (24) C 4 s( 0.37%)p 1.93( 0.73%)d24.40( 9.15%) + f99.99( 89.75%) + 183. (0.00000) RY (25) C 4 s( 13.59%)p 0.51( 6.91%)d 3.96( 53.77%) + f 1.89( 25.74%) + 184. (0.00000) RY (26) C 4 s( 9.79%)p 0.36( 3.48%)d 0.57( 5.58%) + f 8.29( 81.15%) + 185. (0.00224) RY ( 1) C 5 s( 1.85%)p49.19( 90.78%)d 3.73( 6.88%) + f 0.26( 0.49%) + 0.0000 -0.0030 0.1318 -0.0327 0.0005 + 0.0028 -0.5787 0.0654 -0.0104 0.7445 + 0.0532 0.0128 -0.1005 -0.0354 0.0070 + -0.1047 0.0313 0.0528 0.0430 0.0219 + 0.0105 -0.1914 0.1164 -0.0382 0.0300 + 0.0062 0.0004 -0.0287 -0.0143 -0.0494 + -0.0220 + 186. (0.00101) RY ( 2) C 5 s( 27.24%)p 1.43( 38.89%)d 1.21( 32.92%) + f 0.03( 0.95%) + 0.0000 0.0046 0.5219 -0.0034 0.0010 + 0.0082 0.2637 -0.0135 0.0146 0.0614 + 0.0843 0.0217 -0.5313 -0.1591 -0.0417 + 0.0595 0.1942 0.0607 0.0342 -0.2130 + 0.1477 0.3370 0.2668 -0.1715 0.0754 + 0.0048 0.0238 0.0201 0.0122 -0.0098 + 0.0508 + 187. (0.00081) RY ( 3) C 5 s( 11.93%)p 5.94( 70.87%)d 1.32( 15.72%) + f 0.12( 1.48%) + 0.0000 -0.0005 0.3425 -0.0447 -0.0030 + 0.0061 0.5313 -0.0038 0.0192 0.4455 + -0.0366 -0.0064 0.4271 0.2091 -0.1872 + -0.0439 -0.0683 0.1041 -0.2431 0.0822 + -0.1500 -0.0094 -0.0474 0.1186 0.0139 + -0.0211 -0.0232 -0.0032 0.0372 0.0968 + 0.0533 + 188. (0.00039) RY ( 4) C 5 s( 3.50%)p 4.34( 15.19%)d21.00( 73.55%) + f 2.21( 7.75%) + 0.0000 -0.0051 0.1717 0.0736 0.0101 + 0.0050 0.0526 -0.3369 -0.0173 0.0578 + 0.1174 0.0022 0.1301 -0.0358 0.5773 + 0.0507 -0.4369 -0.0806 0.0411 0.1495 + 0.3644 0.0559 0.1537 0.1368 -0.1029 + -0.1274 0.1221 0.0909 -0.0370 -0.1422 + -0.0769 + 189. (0.00036) RY ( 5) C 5 s( 0.67%)p58.36( 38.98%)d85.62( 57.19%) + f 4.73( 3.16%) + 0.0000 -0.0045 0.0492 0.0585 -0.0286 + 0.0003 0.2366 -0.4103 -0.0120 0.1507 + -0.2918 -0.0047 -0.1132 -0.2113 0.0359 + -0.0502 0.2774 -0.2081 0.4972 0.1610 + -0.0379 -0.2721 -0.3148 0.0117 0.0128 + 0.0099 -0.0080 -0.0690 -0.0830 0.0986 + -0.0996 + 190. (0.00019) RY ( 6) C 5 s( 10.01%)p 3.61( 36.11%)d 4.98( 49.85%) + f 0.40( 4.02%) + 0.0000 0.0001 0.3131 0.0367 -0.0275 + -0.0207 -0.1874 0.0944 0.0037 -0.1092 + -0.4564 0.0109 0.2382 -0.1989 0.3402 + 0.4751 0.1164 0.0236 -0.1624 -0.1554 + -0.2793 -0.0636 0.0476 -0.0900 0.0555 + 0.0598 -0.0856 -0.0001 0.0837 0.0265 + -0.1362 + 191. (0.00016) RY ( 7) C 5 s( 4.47%)p10.45( 46.65%)d 9.84( 43.94%) + f 1.11( 4.95%) + 0.0000 0.0063 0.1974 -0.0748 -0.0055 + -0.0151 -0.2289 -0.0691 0.0089 -0.1664 + 0.1513 0.0108 0.5280 -0.2821 -0.0531 + -0.3460 0.4299 -0.1222 0.0376 -0.0106 + 0.2114 0.2314 0.0906 0.0960 0.1032 + -0.0452 0.0862 0.0291 -0.0280 0.1590 + 0.0495 + 192. (0.00011) RY ( 8) C 5 s( 0.68%)p37.72( 25.70%)d85.18( 58.04%) + f22.86( 15.58%) + 0.0000 -0.0021 0.0465 0.0426 0.0532 + -0.0003 0.1281 0.1691 0.0021 0.0198 + 0.4456 0.0047 0.1136 -0.0120 -0.0351 + 0.2312 0.1244 -0.4301 0.1981 -0.3492 + -0.1725 -0.3098 0.1109 0.1613 -0.0604 + -0.1746 -0.0500 0.1515 -0.0135 -0.3075 + -0.0379 + 193. (0.00010) RY ( 9) C 5 s( 10.26%)p 0.80( 8.20%)d 7.40( 75.95%) + f 0.54( 5.58%) + 194. (0.00005) RY (10) C 5 s( 3.29%)p15.57( 51.22%)d10.37( 34.10%) + f 3.46( 11.39%) + 195. (0.00002) RY (11) C 5 s( 13.46%)p 0.78( 10.51%)d 3.98( 53.57%) + f 1.67( 22.46%) + 196. (0.00002) RY (12) C 5 s( 11.89%)p 1.93( 22.93%)d 2.60( 30.91%) + f 2.88( 34.27%) + 197. (0.00002) RY (13) C 5 s( 1.97%)p 6.44( 12.65%)d34.78( 68.38%) + f 8.65( 17.00%) + 198. (0.00001) RY (14) C 5 s( 17.50%)p 1.53( 26.75%)d 1.92( 33.58%) + f 1.27( 22.17%) + 199. (0.00001) RY (15) C 5 s( 20.96%)p 0.94( 19.61%)d 1.19( 24.89%) + f 1.65( 34.54%) + 200. (0.00000) RY (16) C 5 s( 20.44%)p 1.66( 34.00%)d 1.69( 34.53%) + f 0.54( 11.03%) + 201. (0.00000) RY (17) C 5 s( 13.33%)p 0.91( 12.14%)d 1.98( 26.45%) + f 3.61( 48.08%) + 202. (0.00000) RY (18) C 5 s( 19.34%)p 0.61( 11.80%)d 2.39( 46.14%) + f 1.17( 22.71%) + 203. (0.00000) RY (19) C 5 s( 11.89%)p 0.24( 2.80%)d 2.45( 29.17%) + f 4.72( 56.13%) + 204. (0.00000) RY (20) C 5 s( 37.67%)p 0.04( 1.36%)d 0.36( 13.68%) + f 1.26( 47.29%) + 205. (0.00000) RY (21) C 5 s( 13.27%)p 0.62( 8.18%)d 2.06( 27.39%) + f 3.86( 51.16%) + 206. (0.00000) RY (22) C 5 s( 11.48%)p 0.61( 6.95%)d 2.42( 27.80%) + f 4.68( 53.77%) + 207. (0.00000) RY (23) C 5 s( 5.61%)p 0.42( 2.34%)d 8.61( 48.33%) + f 7.79( 43.72%) + 208. (0.00000) RY (24) C 5 s( 9.30%)p 0.29( 2.70%)d 3.70( 34.43%) + f 5.76( 53.58%) + 209. (0.00000) RY (25) C 5 s( 12.84%)p 0.14( 1.76%)d 2.51( 32.23%) + f 4.14( 53.16%) + 210. (0.00000) RY (26) C 5 s( 5.19%)p 0.26( 1.37%)d 3.84( 19.94%) + f14.16( 73.50%) + 211. (0.00552) RY ( 1) C 6 s( 4.62%)p18.21( 84.19%)d 2.38( 11.00%) + f 0.04( 0.19%) + 0.0000 -0.0029 0.2122 0.0346 0.0030 + -0.0156 0.5035 -0.0394 -0.0047 0.7608 + 0.0028 -0.0017 0.0878 -0.0093 -0.0694 + -0.2977 -0.0088 0.0335 0.0017 0.0170 + -0.0437 -0.1114 0.0246 0.0113 -0.0079 + -0.0273 -0.0304 -0.0036 0.0057 -0.0062 + -0.0068 + 212. (0.00265) RY ( 2) C 6 s( 7.37%)p11.64( 85.80%)d 0.89( 6.54%) + f 0.04( 0.28%) + 0.0000 -0.0071 0.2654 0.0565 0.0078 + 0.0027 -0.7320 -0.0733 0.0116 0.3579 + 0.0350 -0.0076 0.4320 0.0272 -0.0319 + -0.0534 0.0118 -0.0671 0.0117 -0.1331 + -0.0640 0.1775 0.0586 0.0066 -0.0185 + 0.0094 0.0043 -0.0049 -0.0006 0.0408 + 0.0261 + 213. (0.00180) RY ( 3) C 6 s( 5.21%)p15.54( 81.01%)d 2.49( 12.96%) + f 0.16( 0.81%) + 0.0000 0.0066 0.2068 -0.0964 -0.0025 + 0.0038 0.3298 -0.0126 -0.0051 -0.3900 + -0.0304 -0.0057 0.7356 0.0843 -0.0264 + -0.0240 -0.0384 -0.2180 -0.0166 -0.1669 + -0.0140 -0.1915 0.1163 0.0284 -0.0663 + -0.0311 0.0048 0.0015 0.0217 -0.0061 + -0.0472 + 214. (0.00066) RY ( 4) C 6 s( 31.50%)p 0.31( 9.86%)d 1.71( 54.01%) + f 0.15( 4.63%) + 0.0000 0.0058 0.5129 -0.2278 -0.0024 + 0.0014 -0.1033 0.0560 -0.0006 0.0220 + -0.0232 -0.0076 -0.2720 -0.0984 0.1565 + 0.3380 -0.1671 0.0575 0.2235 -0.0799 + -0.1783 -0.4717 0.2198 0.1057 0.0330 + -0.0642 0.0450 0.0204 0.0589 -0.0320 + -0.1847 + 215. (0.00054) RY ( 5) C 6 s( 27.20%)p 0.38( 10.21%)d 2.12( 57.66%) + f 0.18( 4.92%) + 0.0000 0.0002 0.5187 0.0514 -0.0181 + 0.0053 0.2045 -0.0459 -0.0059 -0.0975 + -0.1988 -0.0038 -0.0950 -0.0094 0.2156 + 0.1173 -0.1527 0.1197 0.0773 -0.1704 + 0.2856 0.5888 -0.0855 -0.0905 0.0126 + 0.1387 -0.0145 0.0307 -0.0087 0.0718 + 0.1530 + 216. (0.00048) RY ( 6) C 6 s( 9.12%)p 0.29( 2.69%)d 9.54( 86.98%) + f 0.13( 1.21%) + 0.0000 0.0046 0.2929 -0.0727 -0.0106 + 0.0012 0.0247 -0.1254 -0.0054 -0.0270 + -0.0401 0.0066 -0.0901 -0.0040 0.2025 + 0.0679 0.6498 -0.3459 -0.3367 0.3845 + -0.0845 0.0710 0.0247 0.0911 0.0117 + -0.0035 0.0240 -0.1060 0.0047 -0.0104 + -0.0030 + 217. (0.00032) RY ( 7) C 6 s( 5.69%)p 3.92( 22.29%)d10.92( 62.12%) + f 1.74( 9.90%) + 0.0000 -0.0150 -0.0167 0.2372 0.0089 + 0.0024 0.0494 0.3401 0.0058 0.1854 + 0.1217 0.0050 0.2223 0.0784 0.1564 + 0.5304 -0.1450 -0.0496 -0.1312 0.2587 + 0.0660 -0.1264 -0.3990 -0.1680 0.0755 + 0.0988 0.2024 0.0435 -0.1908 0.0588 + -0.0278 + 218. (0.00019) RY ( 8) C 6 s( 24.85%)p 0.68( 16.95%)d 2.12( 52.75%) + f 0.22( 5.45%) + 0.0000 -0.0073 0.2078 0.4530 -0.0013 + 0.0086 0.0237 -0.0465 0.0045 -0.1398 + 0.3135 -0.0061 -0.0986 -0.1977 -0.2624 + -0.0994 0.2382 -0.2205 0.4726 -0.0535 + -0.0607 -0.0999 -0.2107 -0.2431 -0.0016 + 0.0911 0.1012 -0.0027 0.1776 0.0285 + 0.0601 + 219. (0.00017) RY ( 9) C 6 s( 7.52%)p 2.72( 20.46%)d 7.07( 53.20%) + f 2.50( 18.82%) + 0.0000 -0.0028 0.2321 0.1454 -0.0139 + 0.0104 -0.0371 -0.3971 -0.0074 -0.1844 + -0.0963 0.0065 0.0051 0.0455 -0.1578 + -0.1732 -0.2257 0.2879 -0.2097 0.2313 + -0.3553 -0.0189 -0.3239 -0.1194 0.0866 + -0.0347 -0.0330 -0.0311 -0.2210 -0.2459 + -0.2610 + 220. (0.00011) RY (10) C 6 s( 2.39%)p22.61( 53.99%)d 8.87( 21.17%) + f 9.40( 22.45%) + 0.0000 0.0129 0.1464 0.0054 -0.0475 + -0.0030 0.0358 -0.0386 -0.0067 -0.0821 + 0.7262 0.0032 -0.0520 -0.0161 0.0151 + -0.0191 -0.2604 0.0072 -0.2392 0.1386 + -0.0559 0.0677 0.2029 0.1341 -0.0161 + -0.1136 -0.1334 0.1218 -0.0993 -0.0298 + 0.4098 + 221. (0.00007) RY (11) C 6 s( 5.84%)p 5.25( 30.67%)d 5.21( 30.42%) + f 5.67( 33.07%) + 222. (0.00006) RY (12) C 6 s( 8.02%)p 1.73( 13.84%)d 5.87( 47.12%) + f 3.87( 31.02%) + 223. (0.00005) RY (13) C 6 s( 6.35%)p 7.11( 45.14%)d 7.27( 46.18%) + f 0.37( 2.33%) + 224. (0.00003) RY (14) C 6 s( 16.09%)p 1.69( 27.19%)d 1.43( 22.98%) + f 2.10( 33.74%) + 225. (0.00002) RY (15) C 6 s( 4.44%)p 0.48( 2.15%)d17.74( 78.75%) + f 3.30( 14.66%) + 226. (0.00001) RY (16) C 6 s( 10.52%)p 0.10( 1.10%)d 4.99( 52.50%) + f 3.41( 35.89%) + 227. (0.00001) RY (17) C 6 s( 11.82%)p 0.39( 4.64%)d 4.65( 54.98%) + f 2.42( 28.56%) + 228. (0.00001) RY (18) C 6 s( 5.06%)p 1.32( 6.70%)d 8.88( 44.98%) + f 8.54( 43.26%) + 229. (0.00000) RY (19) C 6 s( 3.11%)p 0.76( 2.35%)d20.48( 63.69%) + f 9.92( 30.85%) + 230. (0.00000) RY (20) C 6 s( 9.72%)p 0.72( 6.96%)d 3.67( 35.67%) + f 4.90( 47.64%) + 231. (0.00000) RY (21) C 6 s( 0.98%)p48.54( 47.42%)d19.28( 18.83%) + f33.54( 32.77%) + 232. (0.00000) RY (22) C 6 s( 74.05%)p 0.05( 3.64%)d 0.06( 4.31%) + f 0.24( 18.01%) + 233. (0.00000) RY (23) C 6 s( 7.65%)p 0.77( 5.90%)d 0.47( 3.58%) + f10.84( 82.88%) + 234. (0.00000) RY (24) C 6 s( 0.48%)p17.12( 8.21%)d99.99( 53.71%) + f78.35( 37.60%) + 235. (0.00000) RY (25) C 6 s( 2.02%)p 2.65( 5.37%)d 4.83( 9.77%) + f40.92( 82.83%) + 236. (0.00000) RY (26) C 6 s( 8.51%)p 0.18( 1.54%)d 1.63( 13.88%) + f 8.93( 76.06%) + 237. (0.00506) RY ( 1) C 7 s( 1.50%)p59.84( 89.69%)d 5.64( 8.46%) + f 0.23( 0.35%) + 0.0000 0.0070 0.1143 -0.0433 -0.0029 + 0.0008 0.6769 0.0275 0.0263 -0.6586 + -0.0010 0.0035 -0.0598 0.0005 0.1021 + 0.1985 0.0173 0.0233 0.0135 -0.0144 + -0.0349 0.1721 -0.0464 -0.0226 0.0058 + -0.0235 0.0213 0.0090 0.0019 0.0303 + 0.0381 + 238. (0.00257) RY ( 2) C 7 s( 0.57%)p99.99( 92.47%)d 7.24( 4.15%) + f 4.90( 2.81%) + 0.0000 0.0057 0.0753 0.0008 -0.0046 + -0.0246 -0.6986 0.0363 0.0018 -0.6565 + 0.0400 0.0000 -0.0445 0.0141 0.0053 + 0.1828 -0.0083 0.0326 -0.0261 -0.0018 + 0.0203 0.0165 0.0674 0.0311 0.0066 + 0.0042 0.0253 -0.0198 0.0046 -0.0521 + -0.1557 + 239. (0.00140) RY ( 3) C 7 s( 0.04%)p99.99( 91.04%)d99.99( 7.52%) + f36.11( 1.41%) + 0.0000 0.0001 0.0188 -0.0060 -0.0008 + -0.0007 0.0089 -0.0031 -0.0004 -0.0678 + -0.0212 0.0041 0.9333 0.1849 0.0239 + -0.0243 -0.0002 0.1233 -0.2338 0.0132 + -0.0367 0.0072 -0.0507 0.0029 -0.0458 + 0.0135 0.0048 0.0666 0.0830 0.0209 + -0.0033 + 240. (0.00087) RY ( 4) C 7 s( 74.09%)p 0.07( 5.16%)d 0.26( 19.24%) + f 0.02( 1.51%) + 0.0000 0.0015 0.8462 -0.1574 -0.0011 + -0.0065 -0.0786 0.0444 0.0002 0.2081 + 0.0018 -0.0012 -0.0075 0.0087 0.3526 + 0.0887 0.0075 0.0393 0.0024 -0.0012 + 0.1120 0.2004 0.0727 0.0247 -0.0006 + -0.0340 0.0025 0.0098 0.0039 -0.0459 + 0.1083 + 241. (0.00035) RY ( 5) C 7 s( 1.53%)p35.73( 54.56%)d28.18( 43.04%) + f 0.58( 0.88%) + 0.0000 -0.0078 0.1007 0.0665 0.0253 + -0.0224 -0.0408 0.7317 -0.0041 -0.0168 + -0.0835 -0.0016 -0.0025 0.0263 -0.0522 + -0.1779 0.1100 -0.1644 0.0624 -0.0793 + -0.5684 0.0016 -0.1264 -0.0873 -0.0236 + -0.0349 -0.0647 0.0104 0.0138 -0.0228 + 0.0449 + 242. (0.00030) RY ( 6) C 7 s( 0.12%)p21.18( 2.56%)d99.99( 96.10%) + f10.13( 1.22%) + 0.0000 -0.0009 0.0266 0.0192 0.0114 + -0.0015 0.0102 0.1328 0.0020 -0.0287 + -0.0326 0.0001 -0.0147 -0.0756 -0.0657 + -0.1681 -0.6469 0.5389 0.2005 0.4027 + -0.0866 0.0437 -0.0042 0.0878 -0.0035 + -0.0043 -0.0107 -0.1036 0.0050 0.0043 + 0.0362 + 243. (0.00022) RY ( 7) C 7 s( 0.70%)p38.58( 26.92%)d99.99( 71.48%) + f 1.29( 0.90%) + 0.0000 -0.0009 0.0826 0.0096 -0.0083 + 0.0344 0.0425 0.4209 0.0123 -0.0313 + 0.2885 -0.0003 0.0390 0.0559 -0.4423 + -0.1862 0.0533 -0.0594 0.0419 0.0158 + 0.6572 0.1918 -0.0730 -0.0460 -0.0049 + -0.0199 0.0220 -0.0065 -0.0262 0.0570 + -0.0644 + 244. (0.00017) RY ( 8) C 7 s( 0.23%)p35.77( 8.14%)d99.99( 88.20%) + f15.08( 3.43%) + 0.0000 -0.0002 0.0237 0.0414 0.0013 + 0.0040 0.0123 0.0691 0.0002 0.0228 + 0.0301 0.0158 -0.2718 0.0293 -0.0319 + -0.0842 -0.0459 0.4056 -0.7874 -0.2436 + -0.0092 -0.0146 -0.1608 -0.0418 0.0742 + 0.0176 -0.0496 0.1569 0.0322 0.0029 + -0.0189 + 245. (0.00011) RY ( 9) C 7 s( 9.86%)p 3.62( 35.66%)d 5.21( 51.38%) + f 0.32( 3.11%) + 0.0000 0.0115 0.3126 0.0147 -0.0228 + 0.0144 0.0450 -0.1922 0.0162 -0.0619 + -0.5537 0.0022 0.0050 -0.0816 -0.6414 + -0.0763 0.1375 0.0379 -0.0266 -0.0037 + -0.0823 -0.0499 0.2286 0.1181 -0.0290 + 0.0969 -0.1232 0.0328 -0.0660 0.0070 + -0.0134 + 246. (0.00006) RY (10) C 7 s( 23.77%)p 0.56( 13.32%)d 1.42( 33.67%) + f 1.23( 29.24%) + 247. (0.00004) RY (11) C 7 s( 10.51%)p 0.54( 5.66%)d 2.73( 28.63%) + f 5.25( 55.20%) + 248. (0.00002) RY (12) C 7 s( 0.59%)p12.95( 7.70%)d62.05( 36.87%) + f92.27( 54.83%) + 249. (0.00001) RY (13) C 7 s( 26.26%)p 1.33( 34.96%)d 0.70( 18.44%) + f 0.77( 20.34%) + 250. (0.00001) RY (14) C 7 s( 28.82%)p 0.26( 7.47%)d 1.48( 42.57%) + f 0.73( 21.14%) + 251. (0.00001) RY (15) C 7 s( 6.52%)p 0.12( 0.79%)d12.51( 81.58%) + f 1.70( 11.11%) + 252. (0.00000) RY (16) C 7 s( 4.25%)p 3.24( 13.79%)d10.07( 42.79%) + f 9.21( 39.16%) + 253. (0.00000) RY (17) C 7 s( 8.35%)p 1.26( 10.49%)d 9.12( 76.10%) + f 0.61( 5.06%) + 254. (0.00000) RY (18) C 7 s( 0.03%)p78.82( 2.00%)d99.99( 78.85%) + f99.99( 19.13%) + 255. (0.00000) RY (19) C 7 s( 26.76%)p 0.91( 24.31%)d 0.19( 5.15%) + f 1.64( 43.79%) + 256. (0.00000) RY (20) C 7 s( 7.86%)p 0.34( 2.67%)d10.06( 79.10%) + f 1.32( 10.37%) + 257. (0.00000) RY (21) C 7 s( 2.00%)p 6.64( 13.28%)d14.69( 29.38%) + f27.68( 55.34%) + 258. (0.00000) RY (22) C 7 s( 0.98%)p 3.86( 3.79%)d12.69( 12.46%) + f84.28( 82.77%) + 259. (0.00000) RY (23) C 7 s( 20.53%)p 0.13( 2.70%)d 0.47( 9.59%) + f 3.27( 67.19%) + 260. (0.00000) RY (24) C 7 s( 2.05%)p 8.04( 16.46%)d 4.65( 9.53%) + f35.15( 71.97%) + 261. (0.00000) RY (25) C 7 s( 1.69%)p 6.33( 10.68%)d 9.83( 16.57%) + f42.14( 71.06%) + 262. (0.00000) RY (26) C 7 s( 40.59%)p 0.60( 24.23%)d 0.21( 8.70%) + f 0.65( 26.48%) + 263. (0.00530) RY ( 1) C 8 s( 3.02%)p30.55( 92.28%)d 1.54( 4.65%) + f 0.02( 0.05%) + 0.0000 0.0043 0.1382 -0.1046 0.0124 + 0.0216 -0.9519 -0.0814 -0.0060 0.0926 + 0.0215 -0.0005 -0.0209 -0.0033 -0.0097 + -0.0601 -0.0111 0.0019 -0.0091 0.0171 + -0.0455 0.1906 0.0609 0.0122 -0.0001 + 0.0138 -0.0056 -0.0017 -0.0002 -0.0178 + 0.0019 + 264. (0.00484) RY ( 2) C 8 s( 0.02%)p99.99( 89.84%)d99.99( 9.57%) + f34.61( 0.57%) + 0.0000 0.0007 -0.0062 0.0108 0.0031 + 0.0086 0.0825 -0.0032 0.0377 0.9365 + -0.0148 0.0049 0.1133 -0.0008 0.2893 + -0.0508 0.0417 0.0056 0.0021 0.0050 + 0.0875 0.0032 0.0020 0.0021 0.0024 + 0.0037 0.0099 0.0121 -0.0024 0.0295 + 0.0673 + 265. (0.00286) RY ( 3) C 8 s( 0.00%)p 1.00( 44.14%)d 1.25( 55.07%) + f 0.02( 0.79%) + 0.0000 0.0000 -0.0030 0.0031 0.0006 + -0.0001 -0.0271 0.0020 -0.0003 -0.0802 + 0.0035 -0.0023 0.6590 -0.0003 -0.0893 + -0.0035 0.7319 -0.0280 -0.0659 0.0329 + -0.0231 0.0004 0.0163 0.0062 -0.0657 + 0.0044 0.0074 0.0564 -0.0137 -0.0050 + -0.0086 + 266. (0.00065) RY ( 4) C 8 s( 69.87%)p 0.06( 4.33%)d 0.35( 24.11%) + f 0.02( 1.69%) + 0.0000 0.0148 0.6383 -0.5390 -0.0211 + 0.0117 0.1399 0.0728 0.0039 -0.0951 + -0.0725 -0.0003 -0.0297 -0.0554 0.3579 + 0.0028 0.0526 -0.0051 -0.1031 -0.0736 + -0.2532 -0.0605 0.1366 -0.0883 -0.0092 + 0.0591 -0.0404 0.0173 -0.0203 -0.0087 + 0.1044 + 267. (0.00057) RY ( 5) C 8 s( 8.17%)p 1.60( 13.07%)d 8.74( 71.37%) + f 0.91( 7.40%) + 0.0000 0.0059 0.2190 -0.1835 0.0005 + 0.0069 0.1127 0.1360 -0.0146 0.2552 + 0.1720 0.0013 0.0432 0.0516 -0.7000 + -0.0332 -0.0882 0.0293 0.2577 0.1926 + -0.3104 0.0398 0.1118 0.0051 0.0275 + 0.0811 0.0735 -0.0243 0.0235 -0.1480 + -0.1955 + 268. (0.00052) RY ( 6) C 8 s( 0.10%)p29.66( 3.02%)d99.99( 95.17%) + f16.74( 1.71%) + 0.0000 0.0004 0.0283 -0.0145 -0.0026 + -0.0005 -0.0217 -0.0263 0.0039 -0.1158 + -0.0653 0.0079 0.0366 0.0999 0.2762 + 0.0347 0.0358 0.0751 0.7220 0.5314 + 0.1587 -0.0768 0.1445 0.1082 -0.0018 + 0.0004 -0.0362 0.0000 0.0721 0.0589 + 0.0841 + 269. (0.00028) RY ( 7) C 8 s( 1.89%)p15.26( 28.90%)d27.50( 52.08%) + f 9.05( 17.13%) + 0.0000 0.0151 -0.0281 0.1251 -0.0476 + 0.0206 0.0838 0.5227 -0.0017 -0.0647 + -0.0473 -0.0004 0.0160 0.0400 0.0825 + -0.1822 -0.0192 0.0030 -0.0674 0.0758 + 0.1425 0.6376 0.1924 -0.0793 -0.0043 + 0.3179 -0.0826 -0.0262 -0.0179 -0.2013 + 0.1481 + 270. (0.00025) RY ( 8) C 8 s( 0.04%)p99.99( 11.15%)d99.99( 59.79%) + f99.99( 29.02%) + 0.0000 0.0008 0.0036 -0.0028 0.0205 + -0.0004 0.0045 0.0312 -0.0102 0.0233 + 0.3224 0.0004 -0.0550 -0.0533 0.2008 + 0.7108 0.0714 -0.0708 -0.0024 0.0118 + 0.0469 0.1971 0.0305 -0.0092 -0.0413 + -0.0230 -0.1386 -0.0577 0.0160 -0.2132 + -0.4687 + 271. (0.00023) RY ( 9) C 8 s( 0.26%)p99.99( 69.69%)d75.68( 19.66%) + f40.00( 10.39%) + 0.0000 -0.0004 0.0408 -0.0306 0.0006 + -0.0011 -0.0090 -0.0459 0.0003 -0.0495 + -0.0307 -0.0118 0.4656 0.6888 0.0766 + 0.0800 -0.3940 -0.1250 -0.0608 -0.0907 + -0.0046 0.0019 -0.0356 -0.0159 0.0114 + -0.0100 0.0358 -0.3083 0.0837 -0.0062 + -0.0173 + 272. (0.00008) RY (10) C 8 s( 21.01%)p 0.12( 2.48%)d 3.02( 63.40%) + f 0.62( 13.11%) + 273. (0.00003) RY (11) C 8 s( 0.65%)p96.63( 62.65%)d 7.32( 4.75%) + f49.29( 31.96%) + 274. (0.00001) RY (12) C 8 s( 22.90%)p 0.11( 2.44%)d 2.99( 68.39%) + f 0.27( 6.27%) + 275. (0.00001) RY (13) C 8 s( 5.91%)p 5.90( 34.86%)d 7.15( 42.24%) + f 2.88( 17.00%) + 276. (0.00000) RY (14) C 8 s( 20.68%)p 0.06( 1.30%)d 1.02( 21.13%) + f 2.75( 56.89%) + 277. (0.00000) RY (15) C 8 s( 8.35%)p 2.53( 21.15%)d 7.43( 62.08%) + f 1.01( 8.42%) + 278. (0.00000) RY (16) C 8 s( 32.80%)p 0.44( 14.41%)d 1.14( 37.34%) + f 0.47( 15.45%) + 279. (0.00000) RY (17) C 8 s( 10.69%)p 1.42( 15.15%)d 4.21( 45.06%) + f 2.72( 29.10%) + 280. (0.00000) RY (18) C 8 s( 18.73%)p 0.39( 7.24%)d 3.51( 65.70%) + f 0.45( 8.33%) + 281. (0.00000) RY (19) C 8 s( 49.77%)p 0.12( 6.20%)d 0.51( 25.58%) + f 0.37( 18.45%) + 282. (0.00000) RY (20) C 8 s( 0.18%)p 6.02( 1.10%)d99.99( 49.53%) + f99.99( 49.18%) + 283. (0.00000) RY (21) C 8 s( 16.77%)p 0.58( 9.75%)d 3.36( 56.30%) + f 1.02( 17.17%) + 284. (0.00000) RY (22) C 8 s( 1.15%)p11.89( 13.72%)d 7.60( 8.77%) + f66.16( 76.35%) + 285. (0.00000) RY (23) C 8 s( 1.44%)p17.02( 24.59%)d10.67( 15.42%) + f40.53( 58.55%) + 286. (0.00000) RY (24) C 8 s( 0.81%)p 4.77( 3.86%)d 7.87( 6.37%) + f99.99( 88.97%) + 287. (0.00000) RY (25) C 8 s( 4.77%)p 4.79( 22.82%)d 7.23( 34.45%) + f 7.96( 37.97%) + 288. (0.00000) RY (26) C 8 s( 0.23%)p 1.88( 0.44%)d 6.38( 1.48%) + f99.99( 97.85%) + 289. (0.00304) RY ( 1)Br 9 s( 0.00%)p 1.00( 33.25%)d 1.91( 63.59%) + f 0.10( 3.16%) + 0.0000 0.0000 0.0000 0.0000 0.0009 + 0.0003 0.0000 0.0000 0.0001 -0.0127 + 0.0026 0.0000 0.0000 0.0004 -0.0613 + 0.0110 0.0000 0.0000 -0.0038 0.5645 + -0.0990 0.0000 0.0827 0.0055 -0.0027 + 0.0000 -0.7814 -0.0540 0.0245 0.0000 + 0.1172 0.0109 -0.0032 0.0000 0.0306 + -0.0028 -0.0010 0.0000 -0.0088 0.0008 + 0.0010 -0.1167 0.0041 0.0081 0.1269 + -0.0389 -0.0088 -0.0158 + 290. (0.00118) RY ( 2)Br 9 s( 0.00%)p 1.00( 41.00%)d 1.32( 54.20%) + f 0.12( 4.81%) + 0.0000 0.0000 0.0000 -0.0002 0.0033 + -0.0001 0.0000 0.0000 0.0004 0.0900 + -0.0097 0.0000 0.0000 -0.0001 0.6275 + -0.0550 0.0000 0.0000 0.0000 0.0699 + -0.0053 0.0000 -0.6986 0.0566 0.0316 + 0.0000 -0.0813 0.0062 0.0034 0.0000 + 0.0064 -0.0009 -0.0004 0.0000 -0.2061 + -0.0194 0.0103 0.0000 -0.0032 -0.0029 + -0.0004 -0.0152 -0.0071 -0.0555 0.0187 + -0.0032 0.0895 0.1906 + 291. (0.00021) RY ( 3)Br 9 s( 35.95%)p 0.30( 10.74%)d 1.32( 47.28%) + f 0.17( 6.03%) + 0.0000 0.0000 0.0000 -0.0004 0.5994 + 0.0136 0.0000 0.0000 0.0085 0.2239 + -0.2369 0.0000 0.0000 -0.0018 -0.0313 + 0.0072 0.0000 0.0000 0.0000 0.0041 + -0.0052 0.0000 -0.0692 -0.0799 -0.0174 + 0.0000 -0.0208 -0.0089 -0.0012 0.0000 + -0.1292 -0.0542 -0.0021 0.0000 0.2437 + -0.2143 0.0375 0.0000 0.5548 0.1629 + -0.0109 -0.0001 -0.1183 0.0235 0.0139 + 0.0467 -0.1896 0.0863 + 292. (0.00016) RY ( 4)Br 9 s( 7.03%)p 9.31( 65.41%)d 3.87( 27.18%) + f 0.06( 0.39%) + 0.0000 0.0000 0.0000 -0.0137 0.2646 + 0.0096 0.0000 0.0000 0.0706 -0.7898 + -0.0625 0.0000 0.0000 -0.0100 0.1435 + 0.0273 0.0000 0.0000 0.0006 -0.0028 + -0.0005 0.0000 -0.1019 0.0436 -0.0100 + 0.0000 0.0138 0.0058 0.0034 0.0000 + 0.0285 0.0177 0.0055 0.0000 0.4492 + 0.0208 0.0704 0.0000 -0.2102 0.0659 + -0.0479 0.0014 0.0343 -0.0025 -0.0022 + -0.0093 -0.0444 0.0249 + 293. (0.00011) RY ( 5)Br 9 s( 0.05%)p 3.32( 0.16%)d99.99( 94.99%) + f99.99( 4.80%) + 0.0000 0.0000 0.0000 -0.0007 0.0218 + -0.0002 0.0000 0.0000 0.0037 -0.0353 + -0.0116 0.0000 0.0000 -0.0004 0.0068 + -0.0099 0.0000 0.0000 -0.0004 -0.0022 + -0.0068 0.0000 0.0273 0.0091 -0.0043 + 0.0000 -0.1230 -0.0695 -0.0081 0.0000 + -0.8160 -0.4605 -0.0656 0.0000 -0.0649 + 0.0555 -0.0051 0.0000 -0.1736 -0.0947 + -0.0187 0.0010 0.0402 -0.0021 0.0608 + 0.2051 0.0196 -0.0155 + 294. (0.00004) RY ( 6)Br 9 s( 0.02%)p99.99( 19.90%)d99.99( 74.72%) + f99.99( 5.36%) + 295. (0.00002) RY ( 7)Br 9 s( 36.08%)p 0.07( 2.68%)d 1.65( 59.43%) + f 0.05( 1.81%) + 296. (0.00001) RY ( 8)Br 9 s( 0.16%)p99.99( 37.18%)d99.99( 54.82%) + f49.57( 7.83%) + 297. (0.00001) RY ( 9)Br 9 s( 4.31%)p 3.02( 13.00%)d18.67( 80.51%) + f 0.50( 2.18%) + 298. (0.00000) RY (10)Br 9 s( 20.05%)p 1.82( 36.44%)d 1.25( 24.98%) + f 0.92( 18.52%) + 299. (0.00000) RY (11)Br 9 s( 0.32%)p77.03( 24.68%)d99.99( 62.12%) + f40.22( 12.88%) + 300. (0.00000) RY (12)Br 9 s( 0.29%)p99.99( 56.07%)d55.81( 15.93%) + f97.04( 27.71%) + 301. (0.00000) RY (13)Br 9 s( 5.40%)p 2.93( 15.80%)d 6.52( 35.20%) + f 8.07( 43.60%) + 302. (0.00000) RY (14)Br 9 s( 16.62%)p 0.69( 11.40%)d 2.70( 44.86%) + f 1.63( 27.12%) + 303. (0.00000) RY (15)Br 9 s( 0.24%)p89.66( 21.74%)d99.99( 27.15%) + f99.99( 50.86%) + 304. (0.00000) RY (16)Br 9 s( 4.49%)p 1.84( 8.28%)d 9.04( 40.58%) + f10.39( 46.65%) + 305. (0.00000) RY (17)Br 9 s( 5.16%)p 3.78( 19.52%)d10.54( 54.39%) + f 4.05( 20.93%) + 306. (0.00000) RY (18)Br 9 s( 0.29%)p62.63( 18.42%)d41.38( 12.17%) + f99.99( 69.11%) + 307. (0.00000) RY (19)Br 9 s( 13.75%)p 0.39( 5.38%)d 4.81( 66.17%) + f 1.07( 14.70%) + 308. (0.00000) RY (20)Br 9 s( 0.79%)p 9.38( 7.38%)d73.27( 57.65%) + f43.45( 34.19%) + 309. (0.00000) RY (21)Br 9 s( 0.36%)p35.96( 12.98%)d99.99( 72.01%) + f40.59( 14.65%) + 310. (0.00000) RY (22)Br 9 s( 0.67%)p99.65( 66.76%)d20.31( 13.61%) + f28.32( 18.97%) + 311. (0.00000) RY (23)Br 9 s( 0.05%)p99.99( 23.78%)d99.99( 63.52%) + f99.99( 12.66%) + 312. (0.00000) RY (24)Br 9 s( 0.13%)p65.89( 8.84%)d99.99( 68.84%) + f99.99( 22.18%) + 313. (0.00000) RY (25)Br 9 s( 0.00%)p 1.00( 0.13%)d99.99( 68.85%) + f99.99( 31.02%) + 314. (0.00000) RY (26)Br 9 s( 39.66%)p 0.24( 9.51%)d 1.01( 40.15%) + f 0.27( 10.68%) + 315. (0.00000) RY (27)Br 9 s( 0.52%)p 4.27( 2.23%)d99.99( 87.50%) + f18.66( 9.75%) + 316. (0.00000) RY (28)Br 9 s( 0.00%)p 1.00( 1.63%)d17.00( 27.71%) + f43.34( 70.66%) + 317. (0.00000) RY (29)Br 9 s( 0.87%)p22.57( 19.54%)d37.45( 32.42%) + f54.49( 47.18%) + 318. (0.00000) RY (30)Br 9 s( 6.66%)p 0.98( 6.56%)d 4.09( 27.21%) + f 8.95( 59.58%) + 319. (0.00465) RY ( 1) C 10 s( 0.61%)p99.99( 91.05%)d13.41( 8.16%) + f 0.30( 0.18%) + 0.0000 0.0052 0.0614 -0.0479 -0.0011 + -0.0063 0.8464 0.0031 -0.0284 0.4341 + 0.0135 -0.0028 0.0682 0.0039 -0.0494 + -0.2679 -0.0051 -0.0304 0.0117 -0.0057 + -0.0643 0.0294 -0.0328 -0.0140 -0.0079 + -0.0245 -0.0220 -0.0068 0.0045 -0.0010 + -0.0243 + 320. (0.00188) RY ( 2) C 10 s( 0.02%)p99.99( 92.52%)d99.99( 4.05%) + f99.99( 3.41%) + 0.0000 0.0107 0.0013 -0.0002 -0.0058 + -0.0297 -0.4685 0.0916 0.0129 0.8307 + -0.0511 0.0008 0.0604 -0.0049 0.0094 + -0.1554 -0.0029 -0.0218 -0.0182 0.0002 + 0.0036 -0.0924 0.0741 0.0377 -0.0048 + -0.0039 -0.0232 0.0193 -0.0031 0.0846 + 0.1612 + 321. (0.00140) RY ( 3) C 10 s( 0.33%)p99.99( 88.83%)d29.38( 9.69%) + f 3.50( 1.16%) + 0.0000 0.0002 0.0572 -0.0050 0.0015 + -0.0007 0.0235 0.0001 -0.0014 0.0787 + 0.0237 0.0124 -0.9196 -0.1875 -0.0098 + 0.0049 -0.0663 -0.1544 -0.2497 0.0502 + -0.0346 0.0145 -0.0471 0.0062 0.0324 + 0.0136 -0.0063 -0.0033 0.1009 0.0063 + -0.0077 + 322. (0.00077) RY ( 4) C 10 s( 79.14%)p 0.05( 4.08%)d 0.17( 13.49%) + f 0.04( 3.29%) + 0.0000 0.0033 0.8850 -0.0902 -0.0018 + -0.0204 -0.1159 0.1345 0.0056 -0.0590 + 0.0555 -0.0012 0.0463 0.0111 -0.2016 + -0.1175 -0.0491 0.0201 0.0298 -0.0437 + -0.2315 0.1233 0.0746 0.0221 0.0059 + -0.0490 0.0340 -0.0123 0.0194 -0.1333 + -0.1050 + 323. (0.00035) RY ( 5) C 10 s( 0.28%)p99.99( 54.15%)d99.99( 43.28%) + f 8.16( 2.29%) + 0.0000 0.0107 0.0398 -0.0258 -0.0211 + 0.0092 -0.0468 -0.6993 -0.0040 -0.0656 + 0.2140 -0.0012 0.0030 0.0050 -0.3856 + -0.2885 -0.1046 -0.0058 -0.0723 -0.0492 + 0.2545 -0.1926 0.2560 0.1220 -0.0221 + 0.0293 -0.0932 -0.0095 0.0004 0.0348 + 0.1076 + 324. (0.00030) RY ( 6) C 10 s( 0.08%)p15.34( 1.27%)d99.99( 97.17%) + f17.79( 1.47%) + 0.0000 0.0011 0.0269 -0.0095 -0.0036 + -0.0020 -0.0079 -0.0635 -0.0008 -0.0041 + 0.0252 0.0143 -0.0254 0.0843 -0.1123 + -0.0035 0.8098 -0.2472 0.0363 0.4716 + -0.0492 0.0330 0.0744 0.0976 0.0001 + -0.0060 -0.0237 0.0811 -0.0844 -0.0212 + 0.0008 + 325. (0.00016) RY ( 7) C 10 s( 1.85%)p 7.13( 13.16%)d42.77( 79.02%) + f 3.23( 5.97%) + 0.0000 0.0049 0.1182 -0.0033 -0.0669 + 0.0257 0.0122 0.1573 -0.0162 0.0471 + -0.3199 0.0005 -0.0139 -0.0330 -0.2414 + 0.0474 0.0494 0.0466 -0.0211 0.0053 + 0.7878 0.3103 -0.0716 -0.0506 -0.0074 + -0.0888 -0.0332 -0.0065 -0.0105 0.1190 + -0.1906 + 326. (0.00013) RY ( 8) C 10 s( 0.12%)p75.72( 8.94%)d99.99( 86.46%) + f37.99( 4.48%) + 0.0000 0.0011 0.0304 0.0079 -0.0139 + 0.0029 -0.0115 0.0061 -0.0004 -0.0245 + 0.0290 -0.0148 0.2880 0.0679 0.0216 + 0.0592 -0.0730 -0.5490 -0.7292 -0.0329 + 0.0019 0.0342 -0.1381 -0.0304 -0.0755 + 0.0017 0.0543 -0.1860 0.0265 0.0291 + -0.0058 + 327. (0.00008) RY ( 9) C 10 s( 7.25%)p 6.45( 46.78%)d 3.52( 25.49%) + f 2.83( 20.48%) + 328. (0.00006) RY (10) C 10 s( 4.17%)p 5.62( 23.44%)d 9.89( 41.19%) + f 7.49( 31.21%) + 329. (0.00002) RY (11) C 10 s( 15.60%)p 2.11( 32.96%)d 1.71( 26.65%) + f 1.59( 24.79%) + 330. (0.00001) RY (12) C 10 s( 11.27%)p 0.70( 7.88%)d 5.50( 61.92%) + f 1.68( 18.94%) + 331. (0.00001) RY (13) C 10 s( 5.28%)p 4.38( 23.13%)d12.33( 65.15%) + f 1.22( 6.44%) + 332. (0.00000) RY (14) C 10 s( 14.10%)p 1.87( 26.40%)d 3.61( 50.89%) + f 0.61( 8.61%) + 333. (0.00000) RY (15) C 10 s( 49.69%)p 0.07( 3.42%)d 0.46( 22.92%) + f 0.48( 23.97%) + 334. (0.00000) RY (16) C 10 s( 8.04%)p 0.49( 3.93%)d 7.03( 56.57%) + f 3.91( 31.46%) + 335. (0.00000) RY (17) C 10 s( 66.51%)p 0.02( 1.65%)d 0.13( 8.45%) + f 0.35( 23.39%) + 336. (0.00000) RY (18) C 10 s( 0.10%)p99.99( 35.46%)d99.99( 35.44%) + f99.99( 29.00%) + 337. (0.00000) RY (19) C 10 s( 0.03%)p57.08( 1.59%)d99.99( 68.36%) + f99.99( 30.02%) + 338. (0.00000) RY (20) C 10 s( 0.27%)p37.82( 10.30%)d99.99( 28.99%) + f99.99( 60.44%) + 339. (0.00000) RY (21) C 10 s( 0.13%)p 2.26( 0.30%)d82.35( 10.83%) + f99.99( 88.74%) + 340. (0.00000) RY (22) C 10 s( 15.86%)p 0.05( 0.82%)d 2.75( 43.60%) + f 2.50( 39.72%) + 341. (0.00000) RY (23) C 10 s( 1.17%)p 5.15( 6.04%)d64.22( 75.35%) + f14.85( 17.43%) + 342. (0.00000) RY (24) C 10 s( 14.67%)p 0.82( 12.01%)d 0.59( 8.71%) + f 4.40( 64.61%) + 343. (0.00000) RY (25) C 10 s( 0.23%)p17.23( 3.93%)d82.52( 18.79%) + f99.99( 77.05%) + 344. (0.00000) RY (26) C 10 s( 3.37%)p 1.91( 6.44%)d 2.66( 8.95%) + f24.12( 81.24%) + 345. (0.00493) RY ( 1) C 11 s( 1.40%)p63.06( 88.02%)d 7.38( 10.30%) + f 0.20( 0.28%) + 0.0000 -0.0038 0.1139 0.0308 0.0049 + -0.0069 0.4728 -0.0124 0.0217 -0.8082 + 0.0226 0.0024 -0.0458 0.0104 -0.0207 + -0.1869 -0.0252 -0.0346 0.0100 0.0214 + -0.0881 -0.2389 0.0192 0.0063 0.0043 + -0.0260 0.0365 0.0108 0.0012 0.0224 + 0.0140 + 346. (0.00222) RY ( 2) C 11 s( 2.84%)p33.70( 95.83%)d 0.25( 0.71%) + f 0.22( 0.62%) + 0.0000 -0.0021 0.1673 0.0203 -0.0058 + -0.0321 -0.8454 0.0274 -0.0101 -0.4475 + 0.0896 -0.0008 -0.1810 -0.0241 0.0371 + -0.0449 0.0021 0.0355 -0.0346 0.0033 + -0.0236 -0.0109 -0.0219 -0.0078 0.0060 + -0.0063 -0.0025 -0.0143 -0.0041 -0.0238 + -0.0730 + 347. (0.00106) RY ( 3) C 11 s( 0.22%)p99.99( 84.40%)d64.34( 14.15%) + f 5.60( 1.23%) + 0.0000 -0.0004 0.0430 0.0187 -0.0016 + -0.0017 -0.1444 0.0219 -0.0031 -0.1149 + 0.0149 -0.0095 0.8635 0.2519 0.0208 + 0.0550 -0.0619 -0.1589 0.3193 0.0502 + -0.0127 -0.0148 0.0638 0.0027 -0.0391 + 0.0081 -0.0053 0.0659 0.0788 0.0105 + -0.0048 + 348. (0.00067) RY ( 4) C 11 s( 76.90%)p 0.05( 3.93%)d 0.24( 18.58%) + f 0.01( 0.58%) + 0.0000 0.0064 0.8681 -0.1240 0.0034 + 0.0212 0.1158 0.0173 -0.0077 0.1197 + 0.1020 0.0007 -0.0183 0.0008 0.2957 + 0.2592 -0.0988 0.0841 -0.0359 0.0338 + -0.0389 0.0316 0.0856 0.0461 -0.0115 + -0.0167 -0.0212 0.0140 -0.0124 0.0198 + 0.0651 + 349. (0.00043) RY ( 5) C 11 s( 6.95%)p 0.64( 4.45%)d10.67( 74.20%) + f 2.07( 14.39%) + 0.0000 -0.0002 0.2627 0.0038 -0.0220 + -0.0042 0.0764 -0.1861 0.0010 -0.0347 + -0.0257 -0.0058 0.0351 0.0294 -0.1116 + -0.3700 0.3394 -0.2134 0.0062 -0.1751 + 0.4089 0.4670 -0.0752 -0.1012 0.0096 + 0.1155 0.0143 -0.0797 0.0162 -0.1801 + -0.3021 + 350. (0.00039) RY ( 6) C 11 s( 0.07%)p32.85( 2.20%)d99.99( 93.23%) + f67.03( 4.50%) + 0.0000 0.0007 0.0233 -0.0097 0.0059 + 0.0042 -0.0248 0.1081 0.0002 0.0214 + 0.0785 -0.0118 -0.0467 0.0278 -0.0069 + 0.2592 0.7115 -0.4092 0.0005 -0.2901 + -0.2072 -0.2387 0.0759 -0.0392 -0.0150 + -0.0590 0.0163 -0.0734 0.0101 0.0907 + 0.1652 + 351. (0.00012) RY ( 7) C 11 s( 2.84%)p11.97( 33.95%)d14.75( 41.83%) + f 7.55( 21.39%) + 0.0000 -0.0007 0.0042 0.1646 0.0352 + 0.0249 0.0612 0.4230 0.0021 0.1274 + 0.3717 0.0017 -0.0241 0.0346 0.0830 + -0.2812 -0.0543 -0.0604 0.0516 -0.0150 + -0.5500 0.1325 0.0517 0.0104 0.0072 + -0.0197 0.0507 -0.0572 -0.0123 -0.2080 + -0.4053 + 352. (0.00010) RY ( 8) C 11 s( 5.99%)p 5.19( 31.08%)d 9.21( 55.17%) + f 1.29( 7.75%) + 0.0000 -0.0064 0.1746 -0.1662 -0.0423 + 0.0045 -0.0739 -0.4954 -0.0013 0.2097 + 0.1197 0.0007 0.0151 -0.0367 -0.2159 + -0.3903 -0.0021 -0.0245 0.1360 0.0739 + -0.3414 -0.2908 -0.3117 -0.1732 0.0520 + -0.0074 0.1688 0.0633 0.0158 -0.0703 + 0.1927 + 353. (0.00005) RY ( 9) C 11 s( 5.89%)p 3.90( 22.96%)d 7.86( 46.27%) + f 4.23( 24.89%) + 354. (0.00005) RY (10) C 11 s( 2.62%)p 5.99( 15.71%)d28.67( 75.19%) + f 2.47( 6.48%) + 355. (0.00002) RY (11) C 11 s( 20.58%)p 0.77( 15.93%)d 2.84( 58.46%) + f 0.24( 5.03%) + 356. (0.00002) RY (12) C 11 s( 5.37%)p 5.25( 28.20%)d10.39( 55.78%) + f 1.98( 10.65%) + 357. (0.00001) RY (13) C 11 s( 2.64%)p14.68( 38.72%)d20.89( 55.10%) + f 1.34( 3.54%) + 358. (0.00001) RY (14) C 11 s( 43.16%)p 0.48( 20.56%)d 0.72( 31.26%) + f 0.12( 5.01%) + 359. (0.00001) RY (15) C 11 s( 9.41%)p 0.84( 7.91%)d 3.19( 30.05%) + f 5.59( 52.63%) + 360. (0.00000) RY (16) C 11 s( 7.18%)p 2.46( 17.65%)d 8.39( 60.29%) + f 2.07( 14.87%) + 361. (0.00000) RY (17) C 11 s( 6.03%)p 1.68( 10.15%)d 4.74( 28.58%) + f 9.16( 55.24%) + 362. (0.00000) RY (18) C 11 s( 2.40%)p11.89( 28.51%)d19.84( 47.56%) + f 8.98( 21.53%) + 363. (0.00000) RY (19) C 11 s( 34.43%)p 0.08( 2.61%)d 0.43( 14.73%) + f 1.40( 48.23%) + 364. (0.00000) RY (20) C 11 s( 9.23%)p 1.41( 13.04%)d 6.01( 55.45%) + f 2.42( 22.28%) + 365. (0.00000) RY (21) C 11 s( 0.51%)p 1.31( 0.66%)d39.48( 19.96%) + f99.99( 78.87%) + 366. (0.00000) RY (22) C 11 s( 30.79%)p 0.01( 0.45%)d 0.22( 6.79%) + f 2.01( 61.97%) + 367. (0.00000) RY (23) C 11 s( 9.33%)p 0.66( 6.16%)d 1.67( 15.57%) + f 7.39( 68.94%) + 368. (0.00000) RY (24) C 11 s( 5.43%)p 0.67( 3.64%)d 2.43( 13.19%) + f14.32( 77.74%) + 369. (0.00000) RY (25) C 11 s( 7.50%)p 3.05( 22.88%)d 2.87( 21.52%) + f 6.41( 48.10%) + 370. (0.00000) RY (26) C 11 s( 0.43%)p 1.84( 0.79%)d99.99( 55.72%) + f99.99( 43.07%) + 371. (0.00543) RY ( 1) C 12 s( 0.32%)p99.99( 93.20%)d19.29( 6.19%) + f 0.89( 0.29%) + 0.0000 0.0056 0.0095 0.0555 0.0031 + -0.0246 0.9184 0.0102 -0.0022 -0.2924 + -0.0287 0.0004 0.0390 -0.0046 -0.0011 + -0.0318 -0.0046 -0.0078 -0.0103 -0.0256 + -0.0224 0.2438 -0.0045 -0.0077 -0.0002 + -0.0404 0.0104 0.0063 0.0113 0.0204 + 0.0232 + 372. (0.00255) RY ( 2) C 12 s( 3.93%)p22.86( 89.93%)d 1.16( 4.57%) + f 0.40( 1.56%) + 0.0000 -0.0084 0.1972 0.0195 0.0047 + 0.0093 -0.2843 0.0558 -0.0141 -0.8967 + 0.0253 -0.0023 0.0948 0.0372 -0.0315 + 0.1551 -0.0178 -0.0035 0.0851 0.0797 + 0.0626 0.0056 0.0447 0.0284 -0.0050 + 0.0167 0.0044 0.0000 -0.0422 -0.0259 + 0.1134 + 373. (0.00130) RY ( 3) C 12 s( 3.76%)p23.08( 86.76%)d 2.26( 8.48%) + f 0.27( 1.00%) + 0.0000 0.0033 0.1916 -0.0294 -0.0011 + 0.0047 0.0007 -0.0360 0.0052 0.1339 + -0.0231 0.0040 0.9078 0.1536 0.0285 + -0.0713 -0.2018 -0.1573 0.0587 -0.0748 + 0.0252 -0.0004 0.0614 0.0024 -0.0508 + 0.0048 0.0178 -0.0741 0.0168 -0.0313 + -0.0191 + 374. (0.00098) RY ( 4) C 12 s( 72.94%)p 0.12( 8.93%)d 0.20( 14.31%) + f 0.05( 3.81%) + 0.0000 0.0030 0.8497 -0.0865 -0.0021 + 0.0186 0.0377 -0.0526 -0.0012 0.1677 + 0.0944 -0.0059 -0.2115 -0.0546 0.2785 + 0.0430 0.0121 0.0164 -0.0163 0.0089 + 0.1781 0.1440 0.0894 0.0507 0.0021 + 0.0401 0.0502 0.0273 -0.0315 -0.1770 + -0.0299 + 375. (0.00066) RY ( 5) C 12 s( 10.21%)p 2.65( 27.01%)d 5.61( 57.27%) + f 0.54( 5.52%) + 0.0000 0.0082 0.2876 -0.1388 0.0013 + 0.0028 -0.0093 -0.2232 0.0193 0.0044 + -0.4684 -0.0058 -0.0005 -0.0187 -0.5697 + -0.1013 0.1382 0.0218 -0.3758 0.0281 + -0.2434 -0.0617 0.0779 0.0848 0.0084 + -0.0404 -0.0794 0.0363 0.0805 0.1002 + 0.1713 + 376. (0.00046) RY ( 6) C 12 s( 0.58%)p15.04( 8.68%)d99.99( 86.70%) + f 7.01( 4.04%) + 0.0000 -0.0015 0.0659 -0.0323 0.0195 + 0.0009 0.0157 -0.2374 0.0067 0.0594 + -0.1463 0.0104 -0.0580 0.0410 -0.2694 + -0.0649 0.1812 0.0787 0.8335 -0.2020 + 0.0348 0.0342 0.0747 -0.0886 0.0379 + -0.0136 -0.0483 -0.0370 -0.1777 0.0083 + 0.0588 + 377. (0.00035) RY ( 7) C 12 s( 8.77%)p 1.34( 11.76%)d 7.51( 65.89%) + f 1.55( 13.58%) + 0.0000 0.0059 0.1644 0.2457 -0.0175 + -0.0082 0.0645 0.1789 0.0088 0.0841 + -0.2711 0.0025 0.0200 0.0180 0.2628 + 0.5085 -0.0399 0.0714 0.1339 -0.0244 + -0.4636 -0.2563 -0.1256 -0.0981 0.0356 + 0.0639 0.0905 0.0241 -0.0173 0.3194 + 0.1391 + 378. (0.00027) RY ( 8) C 12 s( 2.59%)p11.49( 29.80%)d24.24( 62.90%) + f 1.81( 4.70%) + 0.0000 0.0066 0.1602 -0.0113 -0.0098 + -0.0037 0.0906 0.3751 0.0022 -0.0635 + 0.3807 -0.0017 0.0084 0.0104 -0.0906 + -0.3412 0.3242 -0.1363 0.0489 -0.1352 + -0.3709 -0.4483 0.1462 0.0136 -0.0415 + 0.0605 -0.1192 0.0678 -0.0004 -0.0618 + -0.1379 + 379. (0.00023) RY ( 9) C 12 s( 1.27%)p 2.37( 3.00%)d67.42( 85.40%) + f 8.16( 10.33%) + 0.0000 -0.0025 0.1007 0.0469 0.0181 + -0.0031 0.0427 -0.0141 0.0041 0.0106 + 0.0237 0.0021 -0.0611 0.1534 -0.0880 + -0.2790 -0.3704 0.2128 0.1496 0.6893 + -0.2085 -0.0871 -0.1930 0.0107 0.0147 + 0.0417 -0.0628 -0.1966 -0.1779 -0.0238 + -0.1629 + 380. (0.00016) RY (10) C 12 s( 1.62%)p 5.82( 9.41%)d48.29( 78.04%) + f 6.76( 10.93%) + 0.0000 -0.0043 -0.0459 0.1184 -0.0038 + 0.0011 -0.0340 0.0197 -0.0063 0.0219 + -0.2459 -0.0041 0.1743 0.0344 0.1876 + -0.0175 0.6962 -0.1473 -0.0072 0.4428 + 0.0824 0.1486 -0.1104 -0.0362 -0.0627 + -0.0129 0.0354 0.2013 -0.1834 -0.0363 + -0.1688 + 381. (0.00013) RY (11) C 12 s( 3.56%)p19.82( 70.65%)d 2.96( 10.56%) + f 4.27( 15.23%) + 0.0000 -0.0062 -0.0034 0.1880 0.0163 + 0.0081 -0.0444 0.6833 -0.0008 0.0498 + -0.4752 0.0034 -0.0295 -0.0918 -0.0935 + -0.0928 -0.1247 0.0870 0.0751 -0.0670 + 0.1315 0.1355 0.1332 0.0405 0.0368 + -0.0234 -0.0553 -0.1002 0.0646 -0.3626 + -0.0402 + 382. (0.00010) RY (12) C 12 s( 39.14%)p 0.28( 10.99%)d 0.53( 20.84%) + f 0.74( 29.03%) + 383. (0.00007) RY (13) C 12 s( 16.44%)p 1.17( 19.21%)d 2.00( 32.88%) + f 1.91( 31.47%) + 384. (0.00004) RY (14) C 12 s( 14.22%)p 0.22( 3.09%)d 4.13( 58.77%) + f 1.68( 23.92%) + 385. (0.00003) RY (15) C 12 s( 0.03%)p99.99( 14.57%)d99.99( 70.49%) + f99.99( 14.91%) + 386. (0.00001) RY (16) C 12 s( 0.31%)p48.00( 14.98%)d99.99( 65.69%) + f60.96( 19.02%) + 387. (0.00001) RY (17) C 12 s( 0.64%)p13.47( 8.57%)d95.19( 60.59%) + f47.45( 30.20%) + 388. (0.00000) RY (18) C 12 s( 21.55%)p 0.56( 12.08%)d 1.59( 34.22%) + f 1.49( 32.15%) + 389. (0.00000) RY (19) C 12 s( 1.00%)p30.47( 30.44%)d32.24( 32.21%) + f36.37( 36.35%) + 390. (0.00000) RY (20) C 12 s( 17.15%)p 0.02( 0.29%)d 4.13( 70.90%) + f 0.68( 11.67%) + 391. (0.00000) RY (21) C 12 s( 14.75%)p 0.71( 10.47%)d 0.53( 7.75%) + f 4.55( 67.04%) + 392. (0.00000) RY (22) C 12 s( 0.66%)p 6.69( 4.44%)d14.67( 9.73%) + f99.99( 85.17%) + 393. (0.00000) RY (23) C 12 s( 14.24%)p 0.90( 12.81%)d 0.76( 10.83%) + f 4.36( 62.12%) + 394. (0.00000) RY (24) C 12 s( 20.71%)p 0.05( 1.08%)d 0.96( 19.82%) + f 2.82( 58.38%) + 395. (0.00000) RY (25) C 12 s( 1.95%)p 1.13( 2.20%)d 4.87( 9.48%) + f44.30( 86.37%) + 396. (0.00000) RY (26) C 12 s( 27.80%)p 0.58( 16.06%)d 0.54( 15.13%) + f 1.48( 41.01%) + 397. (0.00047) RY ( 1) H 13 s( 94.63%)p 0.06( 5.37%) + -0.0026 0.9728 0.0007 0.1134 0.0377 + 0.1986 + 398. (0.00011) RY ( 2) H 13 s( 0.56%)p99.99( 99.44%) + 0.0073 -0.0082 0.0742 -0.7860 0.4649 + 0.4005 + 399. (0.00007) RY ( 3) H 13 s( 25.29%)p 2.95( 74.71%) + 400. (0.00002) RY ( 4) H 13 s( 52.05%)p 0.92( 47.95%) + 401. (0.00001) RY ( 5) H 13 s( 27.58%)p 2.63( 72.42%) + 402. (0.00097) RY ( 1) H 14 s( 97.29%)p 0.03( 2.71%) + 0.0010 0.9863 -0.0028 -0.0328 -0.1341 + -0.0898 + 403. (0.00012) RY ( 2) H 14 s( 1.28%)p77.33( 98.72%) + 0.0055 0.0742 0.0851 -0.7787 0.5592 + 0.2612 + 404. (0.00005) RY ( 3) H 14 s( 16.04%)p 5.23( 83.96%) + 405. (0.00004) RY ( 4) H 14 s( 62.98%)p 0.59( 37.02%) + 406. (0.00000) RY ( 5) H 14 s( 22.52%)p 3.44( 77.48%) + 407. (0.00049) RY ( 1) H 15 s( 95.60%)p 0.05( 4.40%) + -0.0016 0.9777 0.0030 -0.1254 -0.0078 + -0.1681 + 408. (0.00010) RY ( 2) H 15 s( 2.47%)p39.51( 97.53%) + 409. (0.00007) RY ( 3) H 15 s( 20.47%)p 3.89( 79.53%) + 410. (0.00002) RY ( 4) H 15 s( 44.28%)p 1.26( 55.72%) + 411. (0.00000) RY ( 5) H 15 s( 37.28%)p 1.68( 62.72%) + 412. (0.00095) RY ( 1) H 16 s( 97.88%)p 0.02( 2.12%) + 0.0010 0.9893 0.0015 0.0229 -0.1048 + 0.0986 + 413. (0.00010) RY ( 2) H 16 s( 1.94%)p50.55( 98.06%) + 414. (0.00006) RY ( 3) H 16 s( 17.78%)p 4.62( 82.22%) + 415. (0.00002) RY ( 4) H 16 s( 15.36%)p 5.51( 84.64%) + 416. (0.00001) RY ( 5) H 16 s( 67.14%)p 0.49( 32.86%) + 417. (0.00077) RY ( 1) H 17 s( 99.57%)p 0.00( 0.43%) + 0.0017 0.9979 0.0014 -0.0641 -0.0104 + -0.0064 + 418. (0.00012) RY ( 2) H 17 s( 1.66%)p59.15( 98.34%) + -0.0002 -0.0063 0.1288 -0.0148 0.1078 + -0.9857 + 419. (0.00010) RY ( 3) H 17 s( 84.06%)p 0.19( 15.94%) + 420. (0.00007) RY ( 4) H 17 s( 12.63%)p 6.92( 87.37%) + 421. (0.00001) RY ( 5) H 17 s( 2.15%)p45.41( 97.85%) + 422. (0.00052) RY ( 1) H 18 s( 99.23%)p 0.01( 0.77%) + 0.0007 0.9962 0.0031 -0.0815 0.0320 + 0.0004 + 423. (0.00011) RY ( 2) H 18 s( 0.22%)p99.99( 99.78%) + -0.0001 -0.0015 0.0472 0.0194 0.1030 + -0.9934 + 424. (0.00010) RY ( 3) H 18 s( 96.83%)p 0.03( 3.17%) + -0.0036 -0.0024 0.9840 -0.0579 -0.1658 + 0.0285 + 425. (0.00007) RY ( 4) H 18 s( 1.04%)p95.32( 98.96%) + 426. (0.00001) RY ( 5) H 18 s( 2.75%)p35.35( 97.25%) + 427. (0.00045) RY ( 1) H 19 s( 99.32%)p 0.01( 0.68%) + 0.0025 0.9966 0.0030 -0.0811 -0.0130 + -0.0097 + 428. (0.00010) RY ( 2) H 19 s( 78.32%)p 0.28( 21.68%) + 429. (0.00009) RY ( 3) H 19 s( 19.09%)p 4.24( 80.91%) + 430. (0.00006) RY ( 4) H 19 s( 2.60%)p37.50( 97.40%) + 431. (0.00001) RY ( 5) H 19 s( 0.76%)p99.99( 99.24%) + + + 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 + =============================================================================== + 26. LP ( 1) O 1 -- -- 97.8 115.4 -- -- -- -- + 27. LP ( 2) O 1 -- -- 92.3 23.2 -- -- -- -- + 28. LP ( 1) O 3 -- -- 95.4 174.1 -- -- -- -- + 29. LP ( 2) O 3 -- -- 163.3 301.7 -- -- -- -- + 31. LP ( 2)Br 9 -- -- 96.7 260.8 -- -- -- -- + 32. LP ( 3)Br 9 -- -- 173.3 88.6 -- -- -- -- + 33. BD ( 1) O 1- C 2 82.5 293.7 73.4 293.9 9.1 87.2 114.7 10.4 + 34. BD ( 2) O 1- C 2 82.5 293.7 162.5 285.9 80.1 175.0 136.9 77.9 + 35. BD ( 1) C 2- O 3 85.9 233.0 85.3 231.0 2.0 93.1 50.6 2.5 + 36. BD ( 1) C 2- C 12 87.8 350.3 -- -- -- 91.4 171.3 1.2 + 37. BD ( 1) O 3- C 4 72.4 293.5 71.1 295.3 2.2 -- -- -- + 38. BD ( 1) C 4- C 5 119.7 344.6 120.4 343.2 1.5 60.7 166.4 1.6 + 40. BD ( 1) C 4- H 14 10.6 15.1 10.8 20.6 1.1 -- -- -- + 41. BD ( 1) C 5- C 6 84.4 49.1 84.8 47.4 1.7 96.3 231.0 1.9 + 44. BD ( 1) C 6- C 7 89.9 351.9 90.0 350.9 1.1 -- -- -- + 45. BD ( 1) C 6- C 12 84.6 111.6 -- -- -- 94.4 290.3 1.6 + 46. BD ( 2) C 6- C 12 84.6 111.6 171.4 86.7 87.6 174.9 63.0 88.0 + 47. BD ( 1) C 7- C 8 84.3 52.3 84.5 50.1 2.2 96.0 234.5 2.2 + 48. BD ( 2) C 7- C 8 84.3 52.3 172.7 78.3 89.2 174.1 85.5 89.2 + 51. BD ( 1) C 8- C 10 84.5 111.1 84.3 108.9 2.3 95.2 293.6 2.4 + 52. BD ( 1) C 10- C 11 90.5 172.1 90.1 170.9 1.2 89.2 353.1 1.1 + 53. BD ( 2) C 10- C 11 90.5 172.1 174.1 88.0 88.9 174.0 65.7 88.8 + 55. BD ( 1) C 11- C 12 95.4 231.6 -- -- -- 84.6 53.3 1.7 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 26. LP ( 1) O 1 59. BD*( 1) C 2- O 3 1.46 1.09 0.036 + 26. LP ( 1) O 1 60. BD*( 1) C 2- C 12 2.93 1.10 0.051 + 26. LP ( 1) O 1 88. RY ( 8) O 1 0.52 4.92 0.045 + 26. LP ( 1) O 1 107. RY ( 1) C 2 14.69 1.99 0.152 + 27. LP ( 2) O 1 59. BD*( 1) C 2- O 3 44.37 0.77 0.165 + 27. LP ( 2) O 1 60. BD*( 1) C 2- C 12 27.52 0.79 0.131 + 27. LP ( 2) O 1 61. BD*( 1) O 3- C 4 0.90 0.67 0.022 + 27. LP ( 2) O 1 69. BD*( 1) C 6- C 12 0.65 0.94 0.022 + 27. LP ( 2) O 1 108. RY ( 2) C 2 2.11 2.18 0.061 + 27. LP ( 2) O 1 110. RY ( 4) C 2 1.49 3.74 0.067 + 28. LP ( 1) O 3 57. BD*( 1) O 1- C 2 2.41 1.29 0.050 + 28. LP ( 1) O 3 60. BD*( 1) C 2- C 12 8.22 1.05 0.083 + 28. LP ( 1) O 3 62. BD*( 1) C 4- C 5 3.31 1.00 0.051 + 28. LP ( 1) O 3 63. BD*( 1) C 4- H 13 3.39 1.02 0.052 + 28. LP ( 1) O 3 108. RY ( 2) C 2 2.23 2.44 0.066 + 28. LP ( 1) O 3 159. RY ( 1) C 4 2.07 1.77 0.054 + 29. LP ( 2) O 3 57. BD*( 1) O 1- C 2 1.98 1.11 0.042 + 29. LP ( 2) O 3 58. BD*( 2) O 1- C 2 56.49 0.49 0.149 + 29. LP ( 2) O 3 62. BD*( 1) C 4- C 5 4.22 0.81 0.052 + 29. LP ( 2) O 3 63. BD*( 1) C 4- H 13 0.60 0.83 0.020 + 29. LP ( 2) O 3 64. BD*( 1) C 4- H 14 9.35 0.81 0.078 + 29. LP ( 2) O 3 109. RY ( 3) C 2 2.15 2.50 0.065 + 29. LP ( 2) O 3 160. RY ( 2) C 4 0.51 1.74 0.027 + 29. LP ( 2) O 3 161. RY ( 3) C 4 0.87 2.13 0.038 + 30. LP ( 1)Br 9 71. BD*( 1) C 7- C 8 1.61 1.36 0.042 + 30. LP ( 1)Br 9 75. BD*( 1) C 8- C 10 1.58 1.35 0.041 + 30. LP ( 1)Br 9 263. RY ( 1) C 8 1.13 2.15 0.044 + 31. LP ( 2)Br 9 68. BD*( 1) C 6- C 7 0.70 0.99 0.024 + 31. LP ( 2)Br 9 71. BD*( 1) C 7- C 8 4.72 0.97 0.060 + 31. LP ( 2)Br 9 75. BD*( 1) C 8- C 10 4.70 0.97 0.060 + 31. LP ( 2)Br 9 76. BD*( 1) C 10- C 11 0.64 1.00 0.023 + 31. LP ( 2)Br 9 264. RY ( 2) C 8 1.05 1.48 0.035 + 32. LP ( 3)Br 9 72. BD*( 2) C 7- C 8 16.94 0.42 0.075 + 32. LP ( 3)Br 9 265. RY ( 3) C 8 1.14 1.37 0.035 + 33. BD ( 1) O 1- C 2 60. BD*( 1) C 2- C 12 0.58 1.46 0.026 + 33. BD ( 1) O 1- C 2 61. BD*( 1) O 3- C 4 1.65 1.34 0.042 + 33. BD ( 1) O 1- C 2 69. BD*( 1) C 6- C 12 1.05 1.61 0.037 + 34. BD ( 2) O 1- C 2 58. BD*( 2) O 1- C 2 0.70 0.57 0.018 + 34. BD ( 2) O 1- C 2 70. BD*( 2) C 6- C 12 5.36 0.54 0.048 + 35. BD ( 1) C 2- O 3 63. BD*( 1) C 4- H 13 0.76 1.33 0.028 + 35. BD ( 1) C 2- O 3 79. BD*( 1) C 11- C 12 1.34 1.52 0.040 + 35. BD ( 1) C 2- O 3 159. RY ( 1) C 4 1.23 2.08 0.045 + 35. BD ( 1) C 2- O 3 160. RY ( 2) C 4 0.68 2.24 0.035 + 36. BD ( 1) C 2- C 12 68. BD*( 1) C 6- C 7 3.81 1.30 0.063 + 36. BD ( 1) C 2- C 12 69. BD*( 1) C 6- C 12 0.50 1.29 0.023 + 36. BD ( 1) C 2- C 12 76. BD*( 1) C 10- C 11 2.77 1.31 0.054 + 36. BD ( 1) C 2- C 12 81. RY ( 1) O 1 1.13 1.64 0.038 + 36. BD ( 1) C 2- C 12 134. RY ( 2) O 3 0.51 1.78 0.027 + 36. BD ( 1) C 2- C 12 211. RY ( 1) C 6 2.58 2.39 0.070 + 36. BD ( 1) C 2- C 12 345. RY ( 1) C 11 1.99 2.37 0.061 + 37. BD ( 1) O 3- C 4 57. BD*( 1) O 1- C 2 3.39 1.54 0.065 + 37. BD ( 1) O 3- C 4 58. BD*( 2) O 1- C 2 0.92 0.93 0.026 + 37. BD ( 1) O 3- C 4 66. BD*( 1) C 5- H 15 1.11 1.26 0.033 + 37. BD ( 1) O 3- C 4 108. RY ( 2) C 2 0.55 2.69 0.034 + 37. BD ( 1) O 3- C 4 111. RY ( 5) C 2 0.65 3.63 0.043 + 38. BD ( 1) C 4- C 5 68. BD*( 1) C 6- C 7 3.40 1.27 0.059 + 38. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 12 1.21 0.71 0.026 + 38. BD ( 1) C 4- C 5 133. RY ( 1) O 3 0.59 1.53 0.027 + 38. BD ( 1) C 4- C 5 212. RY ( 2) C 6 1.42 1.94 0.047 + 39. BD ( 1) C 4- H 13 59. BD*( 1) C 2- O 3 3.65 1.03 0.055 + 39. BD ( 1) C 4- H 13 65. BD*( 1) C 5- C 6 3.09 1.04 0.051 + 39. BD ( 1) C 4- H 13 67. BD*( 1) C 5- H 16 0.53 1.01 0.021 + 39. BD ( 1) C 4- H 13 136. RY ( 4) O 3 0.51 2.60 0.033 + 40. BD ( 1) C 4- H 14 67. BD*( 1) C 5- H 16 3.08 1.01 0.050 + 40. BD ( 1) C 4- H 14 133. RY ( 1) O 3 0.50 1.46 0.024 + 41. BD ( 1) C 5- C 6 63. BD*( 1) C 4- H 13 1.71 1.08 0.038 + 41. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 0.57 1.27 0.024 + 41. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 12 0.50 1.26 0.023 + 41. BD ( 1) C 5- C 6 71. BD*( 1) C 7- C 8 2.77 1.25 0.053 + 41. BD ( 1) C 5- C 6 73. BD*( 1) C 7- H 17 0.54 1.12 0.022 + 41. BD ( 1) C 5- C 6 79. BD*( 1) C 11- C 12 3.72 1.27 0.061 + 41. BD ( 1) C 5- C 6 237. RY ( 1) C 7 0.76 2.03 0.035 + 41. BD ( 1) C 5- C 6 238. RY ( 2) C 7 0.73 1.93 0.033 + 41. BD ( 1) C 5- C 6 371. RY ( 1) C 12 1.07 2.10 0.042 + 42. BD ( 1) C 5- H 15 61. BD*( 1) O 3- C 4 4.97 0.92 0.060 + 42. BD ( 1) C 5- H 15 69. BD*( 1) C 6- C 12 3.97 1.19 0.061 + 42. BD ( 1) C 5- H 15 70. BD*( 2) C 6- C 12 1.78 0.64 0.030 + 42. BD ( 1) C 5- H 15 213. RY ( 3) C 6 0.72 1.72 0.031 + 43. BD ( 1) C 5- H 16 64. BD*( 1) C 4- H 14 2.99 0.98 0.048 + 43. BD ( 1) C 5- H 16 68. BD*( 1) C 6- C 7 0.65 1.19 0.025 + 43. BD ( 1) C 5- H 16 70. BD*( 2) C 6- C 12 7.14 0.64 0.060 + 43. BD ( 1) C 5- H 16 213. RY ( 3) C 6 0.73 1.72 0.032 + 44. BD ( 1) C 6- C 7 60. BD*( 1) C 2- C 12 3.21 1.17 0.055 + 44. BD ( 1) C 6- C 7 62. BD*( 1) C 4- C 5 0.77 1.11 0.026 + 44. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 0.60 1.16 0.023 + 44. BD ( 1) C 6- C 7 69. BD*( 1) C 6- C 12 1.55 1.32 0.040 + 44. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 1.88 1.30 0.044 + 44. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 17 0.64 1.17 0.024 + 44. BD ( 1) C 6- C 7 74. BD*( 1) C 8-Br 9 5.29 0.87 0.061 + 44. BD ( 1) C 6- C 7 185. RY ( 1) C 5 0.75 1.94 0.034 + 44. BD ( 1) C 6- C 7 263. RY ( 1) C 8 0.78 2.09 0.036 + 44. BD ( 1) C 6- C 7 371. RY ( 1) C 12 0.95 2.15 0.040 + 44. BD ( 1) C 6- C 7 372. RY ( 2) C 12 0.72 2.20 0.036 + 45. BD ( 1) C 6- C 12 57. BD*( 1) O 1- C 2 1.66 1.41 0.043 + 45. BD ( 1) C 6- C 12 65. BD*( 1) C 5- C 6 0.56 1.16 0.023 + 45. BD ( 1) C 6- C 12 66. BD*( 1) C 5- H 15 1.16 1.13 0.032 + 45. BD ( 1) C 6- C 12 68. BD*( 1) C 6- C 7 1.32 1.32 0.037 + 45. BD ( 1) C 6- C 12 73. BD*( 1) C 7- H 17 2.88 1.17 0.052 + 45. BD ( 1) C 6- C 12 79. BD*( 1) C 11- C 12 2.08 1.32 0.047 + 45. BD ( 1) C 6- C 12 80. BD*( 1) C 11- H 19 2.42 1.19 0.048 + 45. BD ( 1) C 6- C 12 185. RY ( 1) C 5 0.78 1.94 0.035 + 45. BD ( 1) C 6- C 12 237. RY ( 1) C 7 0.59 2.08 0.031 + 45. BD ( 1) C 6- C 12 238. RY ( 2) C 7 1.35 1.98 0.046 + 45. BD ( 1) C 6- C 12 345. RY ( 1) C 11 1.12 2.39 0.046 + 46. BD ( 2) C 6- C 12 58. BD*( 2) O 1- C 2 23.26 0.42 0.088 + 46. BD ( 2) C 6- C 12 62. BD*( 1) C 4- C 5 0.53 0.74 0.018 + 46. BD ( 2) C 6- C 12 66. BD*( 1) C 5- H 15 1.29 0.75 0.028 + 46. BD ( 2) C 6- C 12 67. BD*( 1) C 5- H 16 4.28 0.75 0.050 + 46. BD ( 2) C 6- C 12 72. BD*( 2) C 7- C 8 31.97 0.37 0.098 + 46. BD ( 2) C 6- C 12 77. BD*( 2) C 10- C 11 36.08 0.40 0.107 + 46. BD ( 2) C 6- C 12 112. RY ( 6) C 2 0.70 2.41 0.037 + 46. BD ( 2) C 6- C 12 239. RY ( 3) C 7 1.10 0.95 0.029 + 46. BD ( 2) C 6- C 12 347. RY ( 3) C 11 1.94 1.00 0.039 + 47. BD ( 1) C 7- C 8 65. BD*( 1) C 5- C 6 3.69 1.18 0.059 + 47. BD ( 1) C 7- C 8 68. BD*( 1) C 6- C 7 1.61 1.35 0.042 + 47. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 17 0.86 1.19 0.029 + 47. BD ( 1) C 7- C 8 75. BD*( 1) C 8- C 10 1.18 1.32 0.035 + 47. BD ( 1) C 7- C 8 78. BD*( 1) C 10- H 18 2.64 1.20 0.050 + 47. BD ( 1) C 7- C 8 211. RY ( 1) C 6 1.99 2.44 0.062 + 47. BD ( 1) C 7- C 8 319. RY ( 1) C 10 1.61 2.17 0.053 + 48. BD ( 2) C 7- C 8 70. BD*( 2) C 6- C 12 37.26 0.41 0.110 + 48. BD ( 2) C 7- C 8 77. BD*( 2) C 10- C 11 28.71 0.41 0.097 + 48. BD ( 2) C 7- C 8 289. RY ( 1)Br 9 2.27 1.09 0.044 + 48. BD ( 2) C 7- C 8 321. RY ( 3) C 10 2.58 1.00 0.045 + 49. BD ( 1) C 7- H 17 69. BD*( 1) C 6- C 12 5.35 1.20 0.071 + 49. BD ( 1) C 7- H 17 74. BD*( 1) C 8-Br 9 0.70 0.75 0.021 + 49. BD ( 1) C 7- H 17 75. BD*( 1) C 8- C 10 5.03 1.18 0.069 + 49. BD ( 1) C 7- H 17 211. RY ( 1) C 6 1.77 2.30 0.057 + 49. BD ( 1) C 7- H 17 263. RY ( 1) C 8 1.34 1.97 0.046 + 50. BD ( 1) C 8-Br 9 68. BD*( 1) C 6- C 7 3.70 1.27 0.061 + 50. BD ( 1) C 8-Br 9 73. BD*( 1) C 7- H 17 0.77 1.11 0.026 + 50. BD ( 1) C 8-Br 9 76. BD*( 1) C 10- C 11 3.42 1.28 0.059 + 50. BD ( 1) C 8-Br 9 78. BD*( 1) C 10- H 18 0.74 1.12 0.026 + 50. BD ( 1) C 8-Br 9 237. RY ( 1) C 7 1.40 2.03 0.048 + 50. BD ( 1) C 8-Br 9 319. RY ( 1) C 10 1.26 2.10 0.046 + 51. BD ( 1) C 8- C 10 71. BD*( 1) C 7- C 8 1.19 1.32 0.035 + 51. BD ( 1) C 8- C 10 73. BD*( 1) C 7- H 17 2.81 1.19 0.052 + 51. BD ( 1) C 8- C 10 76. BD*( 1) C 10- C 11 1.25 1.35 0.037 + 51. BD ( 1) C 8- C 10 78. BD*( 1) C 10- H 18 0.76 1.20 0.027 + 51. BD ( 1) C 8- C 10 80. BD*( 1) C 11- H 19 2.36 1.22 0.048 + 51. BD ( 1) C 8- C 10 237. RY ( 1) C 7 1.84 2.10 0.056 + 51. BD ( 1) C 8- C 10 345. RY ( 1) C 11 1.09 2.41 0.046 + 51. BD ( 1) C 8- C 10 346. RY ( 2) C 11 0.74 1.99 0.034 + 52. BD ( 1) C 10- C 11 60. BD*( 1) C 2- C 12 3.02 1.16 0.053 + 52. BD ( 1) C 10- C 11 74. BD*( 1) C 8-Br 9 5.50 0.87 0.062 + 52. BD ( 1) C 10- C 11 75. BD*( 1) C 8- C 10 1.70 1.30 0.042 + 52. BD ( 1) C 10- C 11 78. BD*( 1) C 10- H 18 0.64 1.18 0.024 + 52. BD ( 1) C 10- C 11 79. BD*( 1) C 11- C 12 1.22 1.32 0.036 + 52. BD ( 1) C 10- C 11 80. BD*( 1) C 11- H 19 0.53 1.19 0.022 + 52. BD ( 1) C 10- C 11 263. RY ( 1) C 8 0.97 2.09 0.040 + 52. BD ( 1) C 10- C 11 371. RY ( 1) C 12 1.74 2.15 0.055 + 53. BD ( 2) C 10- C 11 70. BD*( 2) C 6- C 12 31.56 0.39 0.099 + 53. BD ( 2) C 10- C 11 72. BD*( 2) C 7- C 8 40.87 0.37 0.110 + 53. BD ( 2) C 10- C 11 265. RY ( 3) C 8 0.79 1.32 0.029 + 53. BD ( 2) C 10- C 11 373. RY ( 3) C 12 0.51 1.12 0.021 + 54. BD ( 1) C 10- H 18 71. BD*( 1) C 7- C 8 5.15 1.18 0.070 + 54. BD ( 1) C 10- H 18 74. BD*( 1) C 8-Br 9 0.70 0.75 0.020 + 54. BD ( 1) C 10- H 18 79. BD*( 1) C 11- C 12 4.12 1.20 0.063 + 54. BD ( 1) C 10- H 18 80. BD*( 1) C 11- H 19 0.75 1.08 0.025 + 54. BD ( 1) C 10- H 18 263. RY ( 1) C 8 1.38 1.97 0.046 + 54. BD ( 1) C 10- H 18 345. RY ( 1) C 11 1.47 2.27 0.052 + 55. BD ( 1) C 11- C 12 59. BD*( 1) C 2- O 3 2.07 1.14 0.043 + 55. BD ( 1) C 11- C 12 60. BD*( 1) C 2- C 12 0.80 1.16 0.027 + 55. BD ( 1) C 11- C 12 65. BD*( 1) C 5- C 6 3.56 1.15 0.057 + 55. BD ( 1) C 11- C 12 69. BD*( 1) C 6- C 12 2.31 1.31 0.049 + 55. BD ( 1) C 11- C 12 76. BD*( 1) C 10- C 11 1.07 1.33 0.034 + 55. BD ( 1) C 11- C 12 78. BD*( 1) C 10- H 18 2.61 1.17 0.049 + 55. BD ( 1) C 11- C 12 80. BD*( 1) C 11- H 19 0.54 1.19 0.023 + 55. BD ( 1) C 11- C 12 107. RY ( 1) C 2 0.70 2.04 0.034 + 55. BD ( 1) C 11- C 12 211. RY ( 1) C 6 1.20 2.41 0.048 + 55. BD ( 1) C 11- C 12 212. RY ( 2) C 6 0.51 1.99 0.029 + 55. BD ( 1) C 11- C 12 320. RY ( 2) C 10 1.30 1.99 0.045 + 56. BD ( 1) C 11- H 19 60. BD*( 1) C 2- C 12 0.92 1.04 0.028 + 56. BD ( 1) C 11- H 19 69. BD*( 1) C 6- C 12 5.39 1.19 0.071 + 56. BD ( 1) C 11- H 19 75. BD*( 1) C 8- C 10 4.60 1.17 0.066 + 56. BD ( 1) C 11- H 19 78. BD*( 1) C 10- H 18 0.90 1.05 0.027 + 56. BD ( 1) C 11- H 19 319. RY ( 1) C 10 1.10 2.02 0.042 + 56. BD ( 1) C 11- H 19 371. RY ( 1) C 12 1.80 2.02 0.054 + 56. BD ( 1) C 11- H 19 378. RY ( 8) C 12 0.54 3.65 0.040 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99999 -19.23335 + 2. CR ( 1) C 2 1.99999 -10.42104 + 3. CR ( 1) O 3 1.99999 -19.30080 + 4. CR ( 1) C 4 1.99999 -10.36204 + 5. CR ( 1) C 5 1.99999 -10.31708 + 6. CR ( 1) C 6 1.99999 -10.33130 + 7. CR ( 1) C 7 1.99999 -10.31690 + 8. CR ( 1) C 8 1.99999 -10.36735 + 9. CR ( 1)Br 9 2.00000 -468.39533 + 10. CR ( 2)Br 9 2.00000 -71.72848 + 11. CR ( 3)Br 9 1.99999 -14.54052 + 12. CR ( 4)Br 9 2.00000 -42.09233 + 13. CR ( 5)Br 9 2.00000 -21.04244 + 14. CR ( 6)Br 9 2.00000 -42.08525 + 15. CR ( 7)Br 9 2.00000 -21.03470 + 16. CR ( 8)Br 9 2.00000 -42.08536 + 17. CR ( 9)Br 9 2.00000 -21.03481 + 18. CR (10)Br 9 1.99999 -2.75368 + 19. CR (11)Br 9 1.99999 -2.75376 + 20. CR (12)Br 9 2.00000 -2.74464 + 21. CR (13)Br 9 1.99999 -2.75387 + 22. CR (14)Br 9 1.99999 -2.74782 + 23. CR ( 1) C 10 1.99999 -10.31438 + 24. CR ( 1) C 11 1.99999 -10.31567 + 25. CR ( 1) C 12 1.99999 -10.31878 + 26. LP ( 1) O 1 1.97974 -0.65018 107(v),60(v),59(v),88(g) + 27. LP ( 2) O 1 1.84390 -0.33475 59(v),60(v),108(v),110(v) + 61(r),69(r) + 28. LP ( 1) O 3 1.95701 -0.59773 60(v),63(v),62(v),57(v) + 108(v),159(v) + 29. LP ( 2) O 3 1.80748 -0.40830 58(v),64(v),62(v),109(v) + 57(v),161(v),63(v),160(v) + 30. LP ( 1)Br 9 1.99162 -0.76590 71(v),75(v),263(v) + 31. LP ( 2)Br 9 1.97195 -0.38048 71(v),75(v),264(v),68(r) + 76(r) + 32. LP ( 3)Br 9 1.93428 -0.37714 72(v),265(v) + 33. BD ( 1) O 1- C 2 1.99471 -1.00409 61(v),69(v),60(g) + 34. BD ( 2) O 1- C 2 1.98424 -0.48464 70(v),58(g) + 35. BD ( 1) C 2- O 3 1.99120 -0.91183 79(v),159(v),63(v),160(v) + 36. BD ( 1) C 2- C 12 1.98077 -0.68408 68(v),76(v),211(v),345(v) + 81(v),134(v),69(g) + 37. BD ( 1) O 3- C 4 1.98697 -0.84288 57(v),66(v),58(v),111(v) + 108(v) + 38. BD ( 1) C 4- C 5 1.98733 -0.65627 68(v),212(v),70(v),133(v) + 39. BD ( 1) C 4- H 13 1.98505 -0.59518 59(v),65(v),67(v),136(v) + 40. BD ( 1) C 4- H 14 1.98743 -0.59516 67(v),133(v) + 41. BD ( 1) C 5- C 6 1.97831 -0.65878 79(v),71(v),63(v),371(v) + 237(v),238(v),68(g),73(v) + 69(g) + 42. BD ( 1) C 5- H 15 1.97396 -0.58343 61(v),69(v),70(v),213(v) + 43. BD ( 1) C 5- H 16 1.96857 -0.57799 70(v),64(v),213(v),68(v) + 44. BD ( 1) C 6- C 7 1.97321 -0.71147 74(v),60(v),71(g),69(g) + 371(v),263(v),62(v),185(v) + 372(v),73(g),65(g) + 45. BD ( 1) C 6- C 12 1.97532 -0.70922 73(v),80(v),79(g),57(v) + 238(v),68(g),66(v),345(v) + 185(v),237(v),65(g) + 46. BD ( 2) C 6- C 12 1.64512 -0.33244 77(v),72(v),58(v),67(v) + 347(v),66(v),239(v),112(v) + 62(v) + 47. BD ( 1) C 7- C 8 1.98301 -0.73257 65(v),78(v),211(v),68(g) + 319(v),75(g),73(g) + 48. BD ( 2) C 7- C 8 1.67629 -0.34806 70(v),77(v),321(v),289(v) + 49. BD ( 1) C 7- H 17 1.97831 -0.59309 69(v),75(v),211(v),263(v) + 74(v) + 50. BD ( 1) C 8-Br 9 1.98363 -0.65473 68(v),76(v),237(v),319(v) + 73(v),78(v) + 51. BD ( 1) C 8- C 10 1.98416 -0.73065 73(v),80(v),237(v),76(g) + 71(g),345(v),78(g),346(v) + 52. BD ( 1) C 10- C 11 1.97585 -0.70820 74(v),60(v),371(v),75(g) + 79(g),263(v),78(g),80(g) + 53. BD ( 2) C 10- C 11 1.64920 -0.32809 72(v),70(v),265(v),373(v) + 54. BD ( 1) C 10- H 18 1.97905 -0.59020 71(v),79(v),345(v),263(v) + 80(v),74(v) + 55. BD ( 1) C 11- C 12 1.97807 -0.70513 65(v),78(v),69(g),59(v) + 320(v),211(v),76(g),60(g) + 107(v),80(g),212(v) + 56. BD ( 1) C 11- H 19 1.97733 -0.58291 69(v),75(v),371(v),319(v) + 60(v),78(v),378(v) + ------ non-Lewis ---------------------------------- + 57. BD*( 1) O 1- C 2 0.01989 0.69711 + 58. BD*( 2) O 1- C 2 0.21805 0.08645 + 59. BD*( 1) C 2- O 3 0.09940 0.43738 + 60. BD*( 1) C 2- C 12 0.08181 0.45368 + 61. BD*( 1) O 3- C 4 0.02512 0.33427 + 62. BD*( 1) C 4- C 5 0.01850 0.40336 + 63. BD*( 1) C 4- H 13 0.01575 0.42176 + 64. BD*( 1) C 4- H 14 0.02579 0.40379 + 65. BD*( 1) C 5- C 6 0.01879 0.44779 + 66. BD*( 1) C 5- H 15 0.01013 0.41831 + 67. BD*( 1) C 5- H 16 0.01817 0.41259 + 68. BD*( 1) C 6- C 7 0.02160 0.61295 + 69. BD*( 1) C 6- C 12 0.02921 0.60450 + 70. BD*( 2) C 6- C 12 0.37747 0.05832 + 71. BD*( 1) C 7- C 8 0.02618 0.59267 + 72. BD*( 2) C 7- C 8 0.37616 0.04106 + 73. BD*( 1) C 7- H 17 0.01478 0.45678 + 74. BD*( 1) C 8-Br 9 0.02941 0.15836 + 75. BD*( 1) C 8- C 10 0.02778 0.58903 + 76. BD*( 1) C 10- C 11 0.01398 0.62391 + 77. BD*( 2) C 10- C 11 0.28790 0.06471 + 78. BD*( 1) C 10- H 18 0.01360 0.46737 + 79. BD*( 1) C 11- C 12 0.01767 0.61234 + 80. BD*( 1) C 11- H 19 0.01254 0.48558 + 81. RY ( 1) O 1 0.00214 0.95402 + 82. RY ( 2) O 1 0.00115 0.90796 + 83. RY ( 3) O 1 0.00024 1.76811 + 84. RY ( 4) O 1 0.00010 2.80727 + 85. RY ( 5) O 1 0.00009 2.12950 + 86. RY ( 6) O 1 0.00004 2.05518 + 87. RY ( 7) O 1 0.00003 2.76666 + 88. RY ( 8) O 1 0.00001 4.27052 + 89. RY ( 9) O 1 0.00001 3.30506 + 90. RY (10) O 1 0.00000 2.29799 + 91. RY (11) O 1 0.00000 2.81365 + 92. RY (12) O 1 0.00000 6.46198 + 93. RY (13) O 1 0.00000 13.02768 + 94. RY (14) O 1 0.00000 6.93717 + 95. RY (15) O 1 0.00000 4.99591 + 96. RY (16) O 1 0.00000 6.46489 + 97. RY (17) O 1 0.00000 6.34137 + 98. RY (18) O 1 0.00000 11.36703 + 99. RY (19) O 1 0.00000 10.22101 + 100. RY (20) O 1 0.00000 8.96773 + 101. RY (21) O 1 0.00000 9.08482 + 102. RY (22) O 1 0.00000 5.94695 + 103. RY (23) O 1 0.00000 5.37595 + 104. RY (24) O 1 0.00000 7.08467 + 105. RY (25) O 1 0.00000 8.71732 + 106. RY (26) O 1 0.00000 7.67399 + 107. RY ( 1) C 2 0.01338 1.33483 + 108. RY ( 2) C 2 0.00700 1.84704 + 109. RY ( 3) C 2 0.00379 2.09270 + 110. RY ( 4) C 2 0.00177 3.40860 + 111. RY ( 5) C 2 0.00111 2.79119 + 112. RY ( 6) C 2 0.00083 2.08020 + 113. RY ( 7) C 2 0.00027 1.99721 + 114. RY ( 8) C 2 0.00024 3.04053 + 115. RY ( 9) C 2 0.00017 1.42419 + 116. RY (10) C 2 0.00008 2.88771 + 117. RY (11) C 2 0.00004 2.27406 + 118. RY (12) C 2 0.00002 3.28718 + 119. RY (13) C 2 0.00002 2.84227 + 120. RY (14) C 2 0.00002 2.65560 + 121. RY (15) C 2 0.00001 2.95136 + 122. RY (16) C 2 0.00001 2.71480 + 123. RY (17) C 2 0.00000 2.59109 + 124. RY (18) C 2 0.00000 1.60268 + 125. RY (19) C 2 0.00000 4.97000 + 126. RY (20) C 2 0.00000 4.69225 + 127. RY (21) C 2 0.00000 3.52404 + 128. RY (22) C 2 0.00000 3.85557 + 129. RY (23) C 2 0.00000 6.03012 + 130. RY (24) C 2 0.00000 3.75681 + 131. RY (25) C 2 0.00000 3.44606 + 132. RY (26) C 2 0.00000 12.32450 + 133. RY ( 1) O 3 0.00295 0.86968 + 134. RY ( 2) O 3 0.00265 1.09469 + 135. RY ( 3) O 3 0.00119 2.03197 + 136. RY ( 4) O 3 0.00049 2.00275 + 137. RY ( 5) O 3 0.00013 3.02046 + 138. RY ( 6) O 3 0.00012 3.08377 + 139. RY ( 7) O 3 0.00008 2.27054 + 140. RY ( 8) O 3 0.00006 4.20995 + 141. RY ( 9) O 3 0.00004 3.02221 + 142. RY (10) O 3 0.00001 4.54863 + 143. RY (11) O 3 0.00001 5.31192 + 144. RY (12) O 3 0.00001 4.68923 + 145. RY (13) O 3 0.00000 4.36520 + 146. RY (14) O 3 0.00000 6.95852 + 147. RY (15) O 3 0.00000 5.38433 + 148. RY (16) O 3 0.00000 7.66711 + 149. RY (17) O 3 0.00000 6.93095 + 150. RY (18) O 3 0.00000 19.30108 + 151. RY (19) O 3 0.00000 6.03792 + 152. RY (20) O 3 0.00000 6.68949 + 153. RY (21) O 3 0.00000 15.44665 + 154. RY (22) O 3 0.00000 4.66798 + 155. RY (23) O 3 0.00000 3.89004 + 156. RY (24) O 3 0.00000 5.61235 + 157. RY (25) O 3 0.00000 10.76918 + 158. RY (26) O 3 0.00000 6.23491 + 159. RY ( 1) C 4 0.00331 1.16832 + 160. RY ( 2) C 4 0.00181 1.32967 + 161. RY ( 3) C 4 0.00146 1.72575 + 162. RY ( 4) C 4 0.00063 2.23349 + 163. RY ( 5) C 4 0.00034 1.72854 + 164. RY ( 6) C 4 0.00024 2.34482 + 165. RY ( 7) C 4 0.00016 1.75575 + 166. RY ( 8) C 4 0.00011 2.43393 + 167. RY ( 9) C 4 0.00004 2.28230 + 168. RY (10) C 4 0.00003 1.48529 + 169. RY (11) C 4 0.00002 2.41088 + 170. RY (12) C 4 0.00002 2.73341 + 171. RY (13) C 4 0.00001 2.11563 + 172. RY (14) C 4 0.00000 3.32600 + 173. RY (15) C 4 0.00000 3.05992 + 174. RY (16) C 4 0.00000 2.65768 + 175. RY (17) C 4 0.00000 6.67551 + 176. RY (18) C 4 0.00000 4.75812 + 177. RY (19) C 4 0.00000 3.58422 + 178. RY (20) C 4 0.00000 4.66106 + 179. RY (21) C 4 0.00000 5.29293 + 180. RY (22) C 4 0.00000 6.91392 + 181. RY (23) C 4 0.00000 3.32723 + 182. RY (24) C 4 0.00000 3.62804 + 183. RY (25) C 4 0.00000 4.77445 + 184. RY (26) C 4 0.00000 5.40881 + 185. RY ( 1) C 5 0.00224 1.22617 + 186. RY ( 2) C 5 0.00101 1.59583 + 187. RY ( 3) C 5 0.00081 1.15144 + 188. RY ( 4) C 5 0.00039 2.08222 + 189. RY ( 5) C 5 0.00036 2.27565 + 190. RY ( 6) C 5 0.00019 1.84975 + 191. RY ( 7) C 5 0.00016 2.05410 + 192. RY ( 8) C 5 0.00011 2.78341 + 193. RY ( 9) C 5 0.00010 1.88184 + 194. RY (10) C 5 0.00005 1.98821 + 195. RY (11) C 5 0.00002 2.67855 + 196. RY (12) C 5 0.00002 2.35484 + 197. RY (13) C 5 0.00002 2.38608 + 198. RY (14) C 5 0.00001 3.97017 + 199. RY (15) C 5 0.00001 2.80803 + 200. RY (16) C 5 0.00000 2.87664 + 201. RY (17) C 5 0.00000 2.79404 + 202. RY (18) C 5 0.00000 3.55510 + 203. RY (19) C 5 0.00000 5.53006 + 204. RY (20) C 5 0.00000 9.13575 + 205. RY (21) C 5 0.00000 5.19862 + 206. RY (22) C 5 0.00000 4.68584 + 207. RY (23) C 5 0.00000 3.73333 + 208. RY (24) C 5 0.00000 4.92008 + 209. RY (25) C 5 0.00000 5.50100 + 210. RY (26) C 5 0.00000 3.88959 + 211. RY ( 1) C 6 0.00552 1.70935 + 212. RY ( 2) C 6 0.00265 1.28620 + 213. RY ( 3) C 6 0.00180 1.13709 + 214. RY ( 4) C 6 0.00066 2.39317 + 215. RY ( 5) C 6 0.00054 3.08082 + 216. RY ( 6) C 6 0.00048 2.76129 + 217. RY ( 7) C 6 0.00032 3.18163 + 218. RY ( 8) C 6 0.00019 2.88926 + 219. RY ( 9) C 6 0.00017 2.87646 + 220. RY (10) C 6 0.00011 2.67135 + 221. RY (11) C 6 0.00007 2.51179 + 222. RY (12) C 6 0.00006 2.78405 + 223. RY (13) C 6 0.00005 2.86004 + 224. RY (14) C 6 0.00003 2.89724 + 225. RY (15) C 6 0.00002 2.78983 + 226. RY (16) C 6 0.00001 3.14147 + 227. RY (17) C 6 0.00001 3.42647 + 228. RY (18) C 6 0.00001 3.40004 + 229. RY (19) C 6 0.00000 3.03778 + 230. RY (20) C 6 0.00000 3.98972 + 231. RY (21) C 6 0.00000 2.66433 + 232. RY (22) C 6 0.00000 15.93291 + 233. RY (23) C 6 0.00000 4.59380 + 234. RY (24) C 6 0.00000 3.56089 + 235. RY (25) C 6 0.00000 3.65074 + 236. RY (26) C 6 0.00000 4.74284 + 237. RY ( 1) C 7 0.00506 1.37221 + 238. RY ( 2) C 7 0.00257 1.26756 + 239. RY ( 3) C 7 0.00140 0.61644 + 240. RY ( 4) C 7 0.00087 2.08121 + 241. RY ( 5) C 7 0.00035 1.87207 + 242. RY ( 6) C 7 0.00030 2.84980 + 243. RY ( 7) C 7 0.00022 2.48371 + 244. RY ( 8) C 7 0.00017 1.71915 + 245. RY ( 9) C 7 0.00011 1.70139 + 246. RY (10) C 7 0.00006 3.53483 + 247. RY (11) C 7 0.00004 2.93669 + 248. RY (12) C 7 0.00002 3.04276 + 249. RY (13) C 7 0.00001 2.38777 + 250. RY (14) C 7 0.00001 2.88411 + 251. RY (15) C 7 0.00001 3.33858 + 252. RY (16) C 7 0.00000 3.08135 + 253. RY (17) C 7 0.00000 4.47199 + 254. RY (18) C 7 0.00000 3.22475 + 255. RY (19) C 7 0.00000 7.41058 + 256. RY (20) C 7 0.00000 4.08265 + 257. RY (21) C 7 0.00000 2.78199 + 258. RY (22) C 7 0.00000 3.15728 + 259. RY (23) C 7 0.00000 6.16065 + 260. RY (24) C 7 0.00000 3.10912 + 261. RY (25) C 7 0.00000 3.32726 + 262. RY (26) C 7 0.00000 9.35339 + 263. RY ( 1) C 8 0.00530 1.38008 + 264. RY ( 2) C 8 0.00484 1.10394 + 265. RY ( 3) C 8 0.00286 0.99654 + 266. RY ( 4) C 8 0.00065 1.08724 + 267. RY ( 5) C 8 0.00057 1.67678 + 268. RY ( 6) C 8 0.00052 2.56808 + 269. RY ( 7) C 8 0.00028 3.04861 + 270. RY ( 8) C 8 0.00025 3.62191 + 271. RY ( 9) C 8 0.00023 0.98906 + 272. RY (10) C 8 0.00008 2.15738 + 273. RY (11) C 8 0.00003 2.92110 + 274. RY (12) C 8 0.00001 2.34140 + 275. RY (13) C 8 0.00001 2.99383 + 276. RY (14) C 8 0.00000 3.81650 + 277. RY (15) C 8 0.00000 2.07284 + 278. RY (16) C 8 0.00000 3.44552 + 279. RY (17) C 8 0.00000 3.25916 + 280. RY (18) C 8 0.00000 6.22455 + 281. RY (19) C 8 0.00000 10.93207 + 282. RY (20) C 8 0.00000 3.27841 + 283. RY (21) C 8 0.00000 5.31944 + 284. RY (22) C 8 0.00000 3.02595 + 285. RY (23) C 8 0.00000 3.24628 + 286. RY (24) C 8 0.00000 3.64134 + 287. RY (25) C 8 0.00000 4.04592 + 288. RY (26) C 8 0.00000 3.42098 + 289. RY ( 1)Br 9 0.00304 0.74221 + 290. RY ( 2)Br 9 0.00118 1.01623 + 291. RY ( 3)Br 9 0.00021 0.82825 + 292. RY ( 4)Br 9 0.00016 0.99121 + 293. RY ( 5)Br 9 0.00011 0.50796 + 294. RY ( 6)Br 9 0.00004 1.26314 + 295. RY ( 7)Br 9 0.00002 1.17244 + 296. RY ( 8)Br 9 0.00001 1.43508 + 297. RY ( 9)Br 9 0.00001 1.33908 + 298. RY (10)Br 9 0.00000 3.14405 + 299. RY (11)Br 9 0.00000 1.07218 + 300. RY (12)Br 9 0.00000 1.96219 + 301. RY (13)Br 9 0.00000 2.25438 + 302. RY (14)Br 9 0.00000 3.08986 + 303. RY (15)Br 9 0.00000 2.36344 + 304. RY (16)Br 9 0.00000 2.08675 + 305. RY (17)Br 9 0.00000 2.01057 + 306. RY (18)Br 9 0.00000 2.15571 + 307. RY (19)Br 9 0.00000 3.63596 + 308. RY (20)Br 9 0.00000 2.75320 + 309. RY (21)Br 9 0.00000 2.29711 + 310. RY (22)Br 9 0.00000 1.88888 + 311. RY (23)Br 9 0.00000 2.61312 + 312. RY (24)Br 9 0.00000 1.81633 + 313. RY (25)Br 9 0.00000 3.25812 + 314. RY (26)Br 9 0.00000 4.20726 + 315. RY (27)Br 9 0.00000 3.56186 + 316. RY (28)Br 9 0.00000 2.16216 + 317. RY (29)Br 9 0.00000 2.52344 + 318. RY (30)Br 9 0.00000 2.51630 + 319. RY ( 1) C 10 0.00465 1.44036 + 320. RY ( 2) C 10 0.00188 1.28503 + 321. RY ( 3) C 10 0.00140 0.65043 + 322. RY ( 4) C 10 0.00077 1.70395 + 323. RY ( 5) C 10 0.00035 1.90688 + 324. RY ( 6) C 10 0.00030 2.40434 + 325. RY ( 7) C 10 0.00016 2.47166 + 326. RY ( 8) C 10 0.00013 1.99579 + 327. RY ( 9) C 10 0.00008 2.51241 + 328. RY (10) C 10 0.00006 2.92808 + 329. RY (11) C 10 0.00002 2.72359 + 330. RY (12) C 10 0.00001 2.91926 + 331. RY (13) C 10 0.00001 2.10528 + 332. RY (14) C 10 0.00000 3.18968 + 333. RY (15) C 10 0.00000 2.94593 + 334. RY (16) C 10 0.00000 5.37161 + 335. RY (17) C 10 0.00000 14.42397 + 336. RY (18) C 10 0.00000 2.15667 + 337. RY (19) C 10 0.00000 3.16159 + 338. RY (20) C 10 0.00000 3.05520 + 339. RY (21) C 10 0.00000 3.19847 + 340. RY (22) C 10 0.00000 3.94975 + 341. RY (23) C 10 0.00000 3.78944 + 342. RY (24) C 10 0.00000 5.59292 + 343. RY (25) C 10 0.00000 3.27549 + 344. RY (26) C 10 0.00000 3.71731 + 345. RY ( 1) C 11 0.00493 1.68374 + 346. RY ( 2) C 11 0.00222 1.26082 + 347. RY ( 3) C 11 0.00106 0.67024 + 348. RY ( 4) C 11 0.00067 1.92623 + 349. RY ( 5) C 11 0.00043 3.02726 + 350. RY ( 6) C 11 0.00039 2.92375 + 351. RY ( 7) C 11 0.00012 3.07209 + 352. RY ( 8) C 11 0.00010 2.34516 + 353. RY ( 9) C 11 0.00005 2.58527 + 354. RY (10) C 11 0.00005 1.91226 + 355. RY (11) C 11 0.00002 1.93283 + 356. RY (12) C 11 0.00002 2.37249 + 357. RY (13) C 11 0.00001 2.44109 + 358. RY (14) C 11 0.00001 2.58542 + 359. RY (15) C 11 0.00001 3.59107 + 360. RY (16) C 11 0.00000 4.76739 + 361. RY (17) C 11 0.00000 3.78768 + 362. RY (18) C 11 0.00000 2.97269 + 363. RY (19) C 11 0.00000 7.94408 + 364. RY (20) C 11 0.00000 4.09008 + 365. RY (21) C 11 0.00000 3.29570 + 366. RY (22) C 11 0.00000 7.93684 + 367. RY (23) C 11 0.00000 4.46424 + 368. RY (24) C 11 0.00000 4.09681 + 369. RY (25) C 11 0.00000 3.74997 + 370. RY (26) C 11 0.00000 3.35583 + 371. RY ( 1) C 12 0.00543 1.44145 + 372. RY ( 2) C 12 0.00255 1.49159 + 373. RY ( 3) C 12 0.00130 0.78778 + 374. RY ( 4) C 12 0.00098 1.67465 + 375. RY ( 5) C 12 0.00066 1.97581 + 376. RY ( 6) C 12 0.00046 2.21342 + 377. RY ( 7) C 12 0.00035 3.22424 + 378. RY ( 8) C 12 0.00027 3.07071 + 379. RY ( 9) C 12 0.00023 3.04847 + 380. RY (10) C 12 0.00016 2.58880 + 381. RY (11) C 12 0.00013 2.93473 + 382. RY (12) C 12 0.00010 2.56126 + 383. RY (13) C 12 0.00007 3.42628 + 384. RY (14) C 12 0.00004 3.24185 + 385. RY (15) C 12 0.00003 3.05155 + 386. RY (16) C 12 0.00001 3.48158 + 387. RY (17) C 12 0.00001 3.44726 + 388. RY (18) C 12 0.00000 2.97809 + 389. RY (19) C 12 0.00000 2.90304 + 390. RY (20) C 12 0.00000 6.49221 + 391. RY (21) C 12 0.00000 5.71466 + 392. RY (22) C 12 0.00000 3.61376 + 393. RY (23) C 12 0.00000 5.50019 + 394. RY (24) C 12 0.00000 7.31460 + 395. RY (25) C 12 0.00000 3.61015 + 396. RY (26) C 12 0.00000 8.02387 + 397. RY ( 1) H 13 0.00047 0.79902 + 398. RY ( 2) H 13 0.00011 2.38915 + 399. RY ( 3) H 13 0.00007 2.34946 + 400. RY ( 4) H 13 0.00002 2.21723 + 401. RY ( 5) H 13 0.00001 2.51824 + 402. RY ( 1) H 14 0.00097 0.65027 + 403. RY ( 2) H 14 0.00012 2.36171 + 404. RY ( 3) H 14 0.00005 2.30675 + 405. RY ( 4) H 14 0.00004 2.37763 + 406. RY ( 5) H 14 0.00000 2.58890 + 407. RY ( 1) H 15 0.00049 0.84801 + 408. RY ( 2) H 15 0.00010 2.43279 + 409. RY ( 3) H 15 0.00007 2.42164 + 410. RY ( 4) H 15 0.00002 2.34604 + 411. RY ( 5) H 15 0.00000 2.44088 + 412. RY ( 1) H 16 0.00095 0.80840 + 413. RY ( 2) H 16 0.00010 2.42500 + 414. RY ( 3) H 16 0.00006 2.37567 + 415. RY ( 4) H 16 0.00002 2.67907 + 416. RY ( 5) H 16 0.00001 2.19546 + 417. RY ( 1) H 17 0.00077 0.68170 + 418. RY ( 2) H 17 0.00012 2.20076 + 419. RY ( 3) H 17 0.00010 2.17156 + 420. RY ( 4) H 17 0.00007 2.47487 + 421. RY ( 5) H 17 0.00001 3.03827 + 422. RY ( 1) H 18 0.00052 0.63698 + 423. RY ( 2) H 18 0.00011 2.19721 + 424. RY ( 3) H 18 0.00010 2.11151 + 425. RY ( 4) H 18 0.00007 2.52481 + 426. RY ( 5) H 18 0.00001 3.02175 + 427. RY ( 1) H 19 0.00045 1.16278 + 428. RY ( 2) H 19 0.00010 1.75947 + 429. RY ( 3) H 19 0.00009 2.10741 + 430. RY ( 4) H 19 0.00006 2.58400 + 431. RY ( 5) H 19 0.00001 2.99105 + ------------------------------- + Total Lewis 110.06286 ( 98.2704%) + Valence non-Lewis 1.79971 ( 1.6069%) + Rydberg non-Lewis 0.13743 ( 0.1227%) + ------------------------------- + Total unit 1 112.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 3 2 9 3 END + BOND D 1 2 S 2 3 S 2 12 S 3 4 S 4 5 S 4 13 S 4 14 S 5 6 S 5 15 S 5 16 S 6 7 + D 6 12 D 7 8 S 7 17 S 8 9 S 8 10 D 10 11 S 10 18 S 11 12 S 11 19 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.39533 9. CR ( 1)Br 9 + 2. 2.00000 -71.72848 10. CR ( 2)Br 9 + 3. 2.00000 -42.09233 12. CR ( 4)Br 9 + 4. 2.00000 -42.08525 14. CR ( 6)Br 9 + 5. 2.00000 -21.03470 15. CR ( 7)Br 9 + 6. 2.00000 -42.08536 16. CR ( 8)Br 9 + 7. 2.00000 -21.03481 17. CR ( 9)Br 9 + 8. 2.00000 -21.04244 13. CR ( 5)Br 9 + 9. 2.00000 -2.74464 20. CR (12)Br 9 + 10. 1.99999 -2.75376 19. CR (11)Br 9 + 11. 1.99999 -19.23335 1. CR ( 1) O 1 + 12. 1.99999 -19.30080 3. CR ( 1) O 3 + 13. 1.99999 -2.74782 22. CR (14)Br 9 + 14. 1.99999 -2.75368 18. CR (10)Br 9 + 15. 1.99999 -10.36204 4. CR ( 1) C 4 + 16. 1.99999 -10.31708 5. CR ( 1) C 5 + 17. 1.99999 -10.31690 7. CR ( 1) C 7 + 18. 1.99999 -10.36735 8. CR ( 1) C 8 + 19. 1.99999 -10.31438 23. CR ( 1) C 10 + 20. 1.99999 -10.31567 24. CR ( 1) C 11 + 21. 1.99999 -10.42104 2. CR ( 1) C 2 + 22. 1.99999 -10.33130 6. CR ( 1) C 6 + 23. 1.99999 -14.54052 11. CR ( 3)Br 9 + 24. 1.99999 -2.75387 21. CR (13)Br 9 + 25. 1.99999 -10.31878 25. CR ( 1) C 12 + 26. 1.99471 -1.00409 33. BD ( 1) O 1- C 2 + 27. 1.99162 -0.76590 30. LP ( 1)Br 9 + 28. 1.99120 -0.91183 35. BD ( 1) C 2- O 3 + 29. 1.98743 -0.59516 40. BD ( 1) C 4- H 14 + 30. 1.98733 -0.65627 38. BD ( 1) C 4- C 5 + 31. 1.98697 -0.84288 37. BD ( 1) O 3- C 4 + 32. 1.98505 -0.59518 39. BD ( 1) C 4- H 13 + 33. 1.98424 -0.48464 34. BD ( 2) O 1- C 2 + 34. 1.98416 -0.73065 51. BD ( 1) C 8- C 10 + 35. 1.98363 -0.65473 50. BD ( 1) C 8-Br 9 + 36. 1.98301 -0.73257 47. BD ( 1) C 7- C 8 + 37. 1.98077 -0.68408 36. BD ( 1) C 2- C 12 + 38. 1.97974 -0.65018 26. LP ( 1) O 1 + 39. 1.97905 -0.59020 54. BD ( 1) C 10- H 18 + 40. 1.97831 -0.65878 41. BD ( 1) C 5- C 6 + 41. 1.97831 -0.59309 49. BD ( 1) C 7- H 17 + 42. 1.97807 -0.70513 55. BD ( 1) C 11- C 12 + 43. 1.97733 -0.58291 56. BD ( 1) C 11- H 19 + 44. 1.97585 -0.70820 52. BD ( 1) C 10- C 11 + 45. 1.97532 -0.70922 45. BD ( 1) C 6- C 12 + 46. 1.97396 -0.58343 42. BD ( 1) C 5- H 15 + 47. 1.97321 -0.71147 44. BD ( 1) C 6- C 7 + 48. 1.97195 -0.38048 31. LP ( 2)Br 9 + 49. 1.96857 -0.57799 43. BD ( 1) C 5- H 16 + 50. 1.95701 -0.59773 28. LP ( 1) O 3 + 51. 1.93428 -0.37714 32. LP ( 3)Br 9 + 52. 1.84390 -0.33475 27. LP ( 2) O 1 + 53. 1.80748 -0.40830 29. LP ( 2) O 3 + 54. 1.67629 -0.34806 48. BD ( 2) C 7- C 8 + 55. 1.64920 -0.32809 53. BD ( 2) C 10- C 11 + 56. 1.64512 -0.33244 46. BD ( 2) C 6- C 12 + 57. 0.37747 0.05832 70. BD*( 2) C 6- C 12 + 58. 0.37616 0.04106 72. BD*( 2) C 7- C 8 + 59. 0.28790 0.06471 77. BD*( 2) C 10- C 11 + 60. 0.21805 0.08645 58. BD*( 2) O 1- C 2 + 61. 0.09940 0.43738 59. BD*( 1) C 2- O 3 + 62. 0.08181 0.45368 60. BD*( 1) C 2- C 12 + 63. 0.02941 0.15836 74. BD*( 1) C 8-Br 9 + 64. 0.02921 0.60450 69. BD*( 1) C 6- C 12 + 65. 0.02778 0.58903 75. BD*( 1) C 8- C 10 + 66. 0.02618 0.59267 71. BD*( 1) C 7- C 8 + 67. 0.02579 0.40379 64. BD*( 1) C 4- H 14 + 68. 0.02512 0.33427 61. BD*( 1) O 3- C 4 + 69. 0.02160 0.61295 68. BD*( 1) C 6- C 7 + 70. 0.01989 0.69711 57. BD*( 1) O 1- C 2 + 71. 0.01879 0.44779 65. BD*( 1) C 5- C 6 + 72. 0.01850 0.40336 62. BD*( 1) C 4- C 5 + 73. 0.01817 0.41259 67. BD*( 1) C 5- H 16 + 74. 0.01767 0.61234 79. BD*( 1) C 11- C 12 + 75. 0.01575 0.42176 63. BD*( 1) C 4- H 13 + 76. 0.01478 0.45678 73. BD*( 1) C 7- H 17 + 77. 0.01398 0.62391 76. BD*( 1) C 10- C 11 + 78. 0.01360 0.46737 78. BD*( 1) C 10- H 18 + 79. 0.01338 1.33483 107. RY ( 1) C 2 + 80. 0.01254 0.48558 80. BD*( 1) C 11- H 19 + 81. 0.01013 0.41831 66. BD*( 1) C 5- H 15 + 82. 0.00700 1.84704 108. RY ( 2) C 2 + 83. 0.00552 1.70935 211. RY ( 1) C 6 + 84. 0.00543 1.44145 371. RY ( 1) C 12 + 85. 0.00530 1.38008 263. RY ( 1) C 8 + 86. 0.00506 1.37221 237. RY ( 1) C 7 + 87. 0.00493 1.68374 345. RY ( 1) C 11 + 88. 0.00484 1.10394 264. RY ( 2) C 8 + 89. 0.00465 1.44036 319. RY ( 1) C 10 + 90. 0.00379 2.09270 109. RY ( 3) C 2 + 91. 0.00331 1.16832 159. RY ( 1) C 4 + 92. 0.00304 0.74221 289. RY ( 1)Br 9 + 93. 0.00295 0.86968 133. RY ( 1) O 3 + 94. 0.00286 0.99654 265. RY ( 3) C 8 + 95. 0.00265 1.09469 134. RY ( 2) O 3 + 96. 0.00265 1.28620 212. RY ( 2) C 6 + 97. 0.00257 1.26756 238. RY ( 2) C 7 + 98. 0.00255 1.49159 372. RY ( 2) C 12 + 99. 0.00224 1.22617 185. RY ( 1) C 5 + 100. 0.00222 1.26082 346. RY ( 2) C 11 + 101. 0.00214 0.95402 81. RY ( 1) O 1 + 102. 0.00188 1.28503 320. RY ( 2) C 10 + 103. 0.00181 1.32967 160. RY ( 2) C 4 + 104. 0.00180 1.13709 213. RY ( 3) C 6 + 105. 0.00177 3.40860 110. RY ( 4) C 2 + 106. 0.00146 1.72575 161. RY ( 3) C 4 + 107. 0.00140 0.61644 239. RY ( 3) C 7 + 108. 0.00140 0.65043 321. RY ( 3) C 10 + 109. 0.00130 0.78778 373. RY ( 3) C 12 + 110. 0.00119 2.03197 135. RY ( 3) O 3 + 111. 0.00118 1.01623 290. RY ( 2)Br 9 + 112. 0.00115 0.90796 82. RY ( 2) O 1 + 113. 0.00111 2.79119 111. RY ( 5) C 2 + 114. 0.00106 0.67024 347. RY ( 3) C 11 + 115. 0.00101 1.59583 186. RY ( 2) C 5 + 116. 0.00098 1.67465 374. RY ( 4) C 12 + 117. 0.00097 0.65027 402. RY ( 1) H 14 + 118. 0.00095 0.80840 412. RY ( 1) H 16 + 119. 0.00087 2.08121 240. RY ( 4) C 7 + 120. 0.00083 2.08020 112. RY ( 6) C 2 + 121. 0.00081 1.15144 187. RY ( 3) C 5 + 122. 0.00077 1.70395 322. RY ( 4) C 10 + 123. 0.00077 0.68170 417. RY ( 1) H 17 + 124. 0.00067 1.92623 348. RY ( 4) C 11 + 125. 0.00066 2.39317 214. RY ( 4) C 6 + 126. 0.00066 1.97581 375. RY ( 5) C 12 + 127. 0.00065 1.08724 266. RY ( 4) C 8 + 128. 0.00063 2.23349 162. RY ( 4) C 4 + 129. 0.00057 1.67678 267. RY ( 5) C 8 + 130. 0.00054 3.08082 215. RY ( 5) C 6 + 131. 0.00052 2.56808 268. RY ( 6) C 8 + 132. 0.00052 0.63698 422. RY ( 1) H 18 + 133. 0.00049 2.00275 136. RY ( 4) O 3 + 134. 0.00049 0.84801 407. RY ( 1) H 15 + 135. 0.00048 2.76129 216. RY ( 6) C 6 + 136. 0.00047 0.79902 397. RY ( 1) H 13 + 137. 0.00046 2.21342 376. RY ( 6) C 12 + 138. 0.00045 1.16278 427. RY ( 1) H 19 + 139. 0.00043 3.02726 349. RY ( 5) C 11 + 140. 0.00039 2.08222 188. RY ( 4) C 5 + 141. 0.00039 2.92375 350. RY ( 6) C 11 + 142. 0.00036 2.27565 189. RY ( 5) C 5 + 143. 0.00035 1.87207 241. RY ( 5) C 7 + 144. 0.00035 1.90688 323. RY ( 5) C 10 + 145. 0.00035 3.22424 377. RY ( 7) C 12 + 146. 0.00034 1.72854 163. RY ( 5) C 4 + 147. 0.00032 3.18163 217. RY ( 7) C 6 + 148. 0.00030 2.40434 324. RY ( 6) C 10 + 149. 0.00030 2.84980 242. RY ( 6) C 7 + 150. 0.00028 3.04861 269. RY ( 7) C 8 + 151. 0.00027 3.07071 378. RY ( 8) C 12 + 152. 0.00027 1.99721 113. RY ( 7) C 2 + 153. 0.00025 3.62191 270. RY ( 8) C 8 + 154. 0.00024 1.76811 83. RY ( 3) O 1 + 155. 0.00024 2.34482 164. RY ( 6) C 4 + 156. 0.00024 3.04053 114. RY ( 8) C 2 + 157. 0.00023 3.04847 379. RY ( 9) C 12 + 158. 0.00023 0.98906 271. RY ( 9) C 8 + 159. 0.00022 2.48371 243. RY ( 7) C 7 + 160. 0.00021 0.82825 291. RY ( 3)Br 9 + 161. 0.00019 1.84975 190. RY ( 6) C 5 + 162. 0.00019 2.88926 218. RY ( 8) C 6 + 163. 0.00017 1.42419 115. RY ( 9) C 2 + 164. 0.00017 1.71915 244. RY ( 8) C 7 + 165. 0.00017 2.87646 219. RY ( 9) C 6 + 166. 0.00016 0.99121 292. RY ( 4)Br 9 + 167. 0.00016 2.47166 325. RY ( 7) C 10 + 168. 0.00016 1.75575 165. RY ( 7) C 4 + 169. 0.00016 2.05410 191. RY ( 7) C 5 + 170. 0.00016 2.58880 380. RY (10) C 12 + 171. 0.00013 1.99579 326. RY ( 8) C 10 + 172. 0.00013 3.02046 137. RY ( 5) O 3 + 173. 0.00013 2.93473 381. RY (11) C 12 + 174. 0.00012 2.36171 403. RY ( 2) H 14 + 175. 0.00012 2.20076 418. RY ( 2) H 17 + 176. 0.00012 3.08377 138. RY ( 6) O 3 + 177. 0.00012 3.07209 351. RY ( 7) C 11 + 178. 0.00011 0.50796 293. RY ( 5)Br 9 + 179. 0.00011 2.43393 166. RY ( 8) C 4 + 180. 0.00011 1.70139 245. RY ( 9) C 7 + 181. 0.00011 2.78341 192. RY ( 8) C 5 + 182. 0.00011 2.19721 423. RY ( 2) H 18 + 183. 0.00011 2.38915 398. RY ( 2) H 13 + 184. 0.00011 2.67135 220. RY (10) C 6 + 185. 0.00010 2.34516 352. RY ( 8) C 11 + 186. 0.00010 2.11151 424. RY ( 3) H 18 + 187. 0.00010 2.43279 408. RY ( 2) H 15 + 188. 0.00010 2.17156 419. RY ( 3) H 17 + 189. 0.00010 2.80727 84. RY ( 4) O 1 + 190. 0.00010 1.88184 193. RY ( 9) C 5 + 191. 0.00010 1.75947 428. RY ( 2) H 19 + 192. 0.00010 2.42500 413. RY ( 2) H 16 + 193. 0.00010 2.56126 382. RY (12) C 12 + 194. 0.00009 2.10741 429. RY ( 3) H 19 + 195. 0.00009 2.12950 85. RY ( 5) O 1 + 196. 0.00008 2.88771 116. RY (10) C 2 + 197. 0.00008 2.27054 139. RY ( 7) O 3 + 198. 0.00008 2.15738 272. RY (10) C 8 + 199. 0.00008 2.51241 327. RY ( 9) C 10 + 200. 0.00007 2.51179 221. RY (11) C 6 + 201. 0.00007 3.42628 383. RY (13) C 12 + 202. 0.00007 2.34946 399. RY ( 3) H 13 + 203. 0.00007 2.42164 409. RY ( 3) H 15 + 204. 0.00007 2.47487 420. RY ( 4) H 17 + 205. 0.00007 2.52481 425. RY ( 4) H 18 + 206. 0.00006 4.20995 140. RY ( 8) O 3 + 207. 0.00006 2.78405 222. RY (12) C 6 + 208. 0.00006 2.58400 430. RY ( 4) H 19 + 209. 0.00006 3.53483 246. RY (10) C 7 + 210. 0.00006 2.92808 328. RY (10) C 10 + 211. 0.00006 2.37567 414. RY ( 3) H 16 + 212. 0.00005 2.58527 353. RY ( 9) C 11 + 213. 0.00005 1.98821 194. RY (10) C 5 + 214. 0.00005 2.86004 223. RY (13) C 6 + 215. 0.00005 1.91226 354. RY (10) C 11 + 216. 0.00005 2.30675 404. RY ( 3) H 14 + 217. 0.00004 2.05518 86. RY ( 6) O 1 + 218. 0.00004 2.27406 117. RY (11) C 2 + 219. 0.00004 2.28230 167. RY ( 9) C 4 + 220. 0.00004 3.24185 384. RY (14) C 12 + 221. 0.00004 3.02221 141. RY ( 9) O 3 + 222. 0.00004 1.26314 294. RY ( 6)Br 9 + 223. 0.00004 2.93669 247. RY (11) C 7 + 224. 0.00004 2.37763 405. RY ( 4) H 14 + 225. 0.00003 2.89724 224. RY (14) C 6 + 226. 0.00003 2.92110 273. RY (11) C 8 + 227. 0.00003 2.76666 87. RY ( 7) O 1 + 228. 0.00003 1.48529 168. RY (10) C 4 + 229. 0.00003 3.05155 385. RY (15) C 12 + 230. 0.00002 3.28718 118. RY (12) C 2 + 231. 0.00002 2.67855 195. RY (11) C 5 + 232. 0.00002 2.78983 225. RY (15) C 6 + 233. 0.00002 2.84227 119. RY (13) C 2 + 234. 0.00002 1.17244 295. RY ( 7)Br 9 + 235. 0.00002 2.41088 169. RY (11) C 4 + 236. 0.00002 3.04276 248. RY (12) C 7 + 237. 0.00002 1.93283 355. RY (11) C 11 + 238. 0.00002 2.21723 400. RY ( 4) H 13 + 239. 0.00002 2.72359 329. RY (11) C 10 + 240. 0.00002 2.34604 410. RY ( 4) H 15 + 241. 0.00002 2.65560 120. RY (14) C 2 + 242. 0.00002 2.35484 196. RY (12) C 5 + 243. 0.00002 2.37249 356. RY (12) C 11 + 244. 0.00002 2.73341 170. RY (12) C 4 + 245. 0.00002 2.67907 415. RY ( 4) H 16 + 246. 0.00002 2.38608 197. RY (13) C 5 + 247. 0.00001 2.95136 121. RY (15) C 2 + 248. 0.00001 4.54863 142. RY (10) O 3 + 249. 0.00001 3.14147 226. RY (16) C 6 + 250. 0.00001 2.44109 357. RY (13) C 11 + 251. 0.00001 2.38777 249. RY (13) C 7 + 252. 0.00001 4.27052 88. RY ( 8) O 1 + 253. 0.00001 3.42647 227. RY (17) C 6 + 254. 0.00001 2.34140 274. RY (12) C 8 + 255. 0.00001 1.43508 296. RY ( 8)Br 9 + 256. 0.00001 2.58542 358. RY (14) C 11 + 257. 0.00001 3.48158 386. RY (16) C 12 + 258. 0.00001 3.30506 89. RY ( 9) O 1 + 259. 0.00001 2.71480 122. RY (16) C 2 + 260. 0.00001 2.11563 171. RY (13) C 4 + 261. 0.00001 3.97017 198. RY (14) C 5 + 262. 0.00001 2.80803 199. RY (15) C 5 + 263. 0.00001 2.88411 250. RY (14) C 7 + 264. 0.00001 2.99383 275. RY (13) C 8 + 265. 0.00001 2.91926 330. RY (12) C 10 + 266. 0.00001 3.44726 387. RY (17) C 12 + 267. 0.00001 2.51824 401. RY ( 5) H 13 + 268. 0.00001 3.03827 421. RY ( 5) H 17 + 269. 0.00001 2.99105 431. RY ( 5) H 19 + 270. 0.00000 2.29799 90. RY (10) O 1 + 271. 0.00000 2.81365 91. RY (11) O 1 + 272. 0.00000 2.59109 123. RY (17) C 2 + 273. 0.00000 1.60268 124. RY (18) C 2 + 274. 0.00001 5.31192 143. RY (11) O 3 + 275. 0.00001 4.68923 144. RY (12) O 3 + 276. 0.00001 1.33908 297. RY ( 9)Br 9 + 277. 0.00001 2.10528 331. RY (13) C 10 + 278. 0.00001 3.59107 359. RY (15) C 11 + 279. 0.00001 3.02175 426. RY ( 5) H 18 + 280. 0.00000 4.36520 145. RY (13) O 3 + 281. 0.00000 4.97000 125. RY (19) C 2 + 282. 0.00000 3.32600 172. RY (14) C 4 + 283. 0.00000 3.05992 173. RY (15) C 4 + 284. 0.00000 2.65768 174. RY (16) C 4 + 285. 0.00001 3.40004 228. RY (18) C 6 + 286. 0.00000 3.03778 229. RY (19) C 6 + 287. 0.00001 3.33858 251. RY (15) C 7 + 288. 0.00000 3.81650 276. RY (14) C 8 + 289. 0.00000 3.08135 252. RY (16) C 7 + 290. 0.00000 2.07284 277. RY (15) C 8 + 291. 0.00000 6.46198 92. RY (12) O 1 + 292. 0.00000 13.02768 93. RY (13) O 1 + 293. 0.00000 6.93717 94. RY (14) O 1 + 294. 0.00000 4.99591 95. RY (15) O 1 + 295. 0.00000 6.46489 96. RY (16) O 1 + 296. 0.00000 6.34137 97. RY (17) O 1 + 297. 0.00000 11.36703 98. RY (18) O 1 + 298. 0.00000 10.22101 99. RY (19) O 1 + 299. 0.00000 8.96773 100. RY (20) O 1 + 300. 0.00000 9.08482 101. RY (21) O 1 + 301. 0.00000 5.94695 102. RY (22) O 1 + 302. 0.00000 5.37595 103. RY (23) O 1 + 303. 0.00000 7.08467 104. RY (24) O 1 + 304. 0.00000 8.71732 105. RY (25) O 1 + 305. 0.00000 7.67399 106. RY (26) O 1 + 306. 0.00000 4.69225 126. RY (20) C 2 + 307. 0.00000 3.52404 127. RY (21) C 2 + 308. 0.00000 3.85557 128. RY (22) C 2 + 309. 0.00000 6.03012 129. RY (23) C 2 + 310. 0.00000 3.75681 130. RY (24) C 2 + 311. 0.00000 3.44606 131. RY (25) C 2 + 312. 0.00000 12.32450 132. RY (26) C 2 + 313. 0.00000 6.95852 146. RY (14) O 3 + 314. 0.00000 5.38433 147. RY (15) O 3 + 315. 0.00000 7.66711 148. RY (16) O 3 + 316. 0.00000 6.93095 149. RY (17) O 3 + 317. 0.00000 19.30108 150. RY (18) O 3 + 318. 0.00000 6.03792 151. RY (19) O 3 + 319. 0.00000 6.68949 152. RY (20) O 3 + 320. 0.00000 15.44665 153. RY (21) O 3 + 321. 0.00000 4.66798 154. RY (22) O 3 + 322. 0.00000 3.89004 155. RY (23) O 3 + 323. 0.00000 2.87664 200. RY (16) C 5 + 324. 0.00000 2.79404 201. RY (17) C 5 + 325. 0.00000 3.55510 202. RY (18) C 5 + 326. 0.00000 5.61235 156. RY (24) O 3 + 327. 0.00000 10.76918 157. RY (25) O 3 + 328. 0.00000 6.23491 158. RY (26) O 3 + 329. 0.00000 6.67551 175. RY (17) C 4 + 330. 0.00000 4.75812 176. RY (18) C 4 + 331. 0.00000 3.58422 177. RY (19) C 4 + 332. 0.00000 4.66106 178. RY (20) C 4 + 333. 0.00000 5.29293 179. RY (21) C 4 + 334. 0.00000 6.91392 180. RY (22) C 4 + 335. 0.00000 3.32723 181. RY (23) C 4 + 336. 0.00000 3.62804 182. RY (24) C 4 + 337. 0.00000 4.77445 183. RY (25) C 4 + 338. 0.00000 5.40881 184. RY (26) C 4 + 339. 0.00000 5.53006 203. RY (19) C 5 + 340. 0.00000 9.13575 204. RY (20) C 5 + 341. 0.00000 5.19862 205. RY (21) C 5 + 342. 0.00000 4.68584 206. RY (22) C 5 + 343. 0.00000 3.73333 207. RY (23) C 5 + 344. 0.00000 4.92008 208. RY (24) C 5 + 345. 0.00000 5.50100 209. RY (25) C 5 + 346. 0.00000 3.88959 210. RY (26) C 5 + 347. 0.00000 3.98972 230. RY (20) C 6 + 348. 0.00000 2.66433 231. RY (21) C 6 + 349. 0.00000 4.47199 253. RY (17) C 7 + 350. 0.00000 3.44552 278. RY (16) C 8 + 351. 0.00000 3.14405 298. RY (10)Br 9 + 352. 0.00000 1.07218 299. RY (11)Br 9 + 353. 0.00000 3.25916 279. RY (17) C 8 + 354. 0.00000 1.96219 300. RY (12)Br 9 + 355. 0.00000 3.18968 332. RY (14) C 10 + 356. 0.00000 2.94593 333. RY (15) C 10 + 357. 0.00000 4.76739 360. RY (16) C 11 + 358. 0.00000 2.97809 388. RY (18) C 12 + 359. 0.00000 2.90304 389. RY (19) C 12 + 360. 0.00000 2.58890 406. RY ( 5) H 14 + 361. 0.00000 2.44088 411. RY ( 5) H 15 + 362. 0.00001 2.19546 416. RY ( 5) H 16 + 363. 0.00000 15.93291 232. RY (22) C 6 + 364. 0.00000 4.59380 233. RY (23) C 6 + 365. 0.00000 3.56089 234. RY (24) C 6 + 366. 0.00000 3.65074 235. RY (25) C 6 + 367. 0.00000 4.74284 236. RY (26) C 6 + 368. 0.00000 3.22475 254. RY (18) C 7 + 369. 0.00000 7.41058 255. RY (19) C 7 + 370. 0.00000 4.08265 256. RY (20) C 7 + 371. 0.00000 2.78199 257. RY (21) C 7 + 372. 0.00000 3.15728 258. RY (22) C 7 + 373. 0.00000 6.16065 259. RY (23) C 7 + 374. 0.00000 6.22455 280. RY (18) C 8 + 375. 0.00000 3.10912 260. RY (24) C 7 + 376. 0.00000 3.32726 261. RY (25) C 7 + 377. 0.00000 9.35339 262. RY (26) C 7 + 378. 0.00000 10.93207 281. RY (19) C 8 + 379. 0.00000 3.27841 282. RY (20) C 8 + 380. 0.00000 5.31944 283. RY (21) C 8 + 381. 0.00000 3.02595 284. RY (22) C 8 + 382. 0.00000 3.24628 285. RY (23) C 8 + 383. 0.00000 2.25438 301. RY (13)Br 9 + 384. 0.00000 3.64134 286. RY (24) C 8 + 385. 0.00000 3.08986 302. RY (14)Br 9 + 386. 0.00000 2.36344 303. RY (15)Br 9 + 387. 0.00000 2.08675 304. RY (16)Br 9 + 388. 0.00000 2.01057 305. RY (17)Br 9 + 389. 0.00000 5.37161 334. RY (16) C 10 + 390. 0.00000 4.04592 287. RY (25) C 8 + 391. 0.00000 3.42098 288. RY (26) C 8 + 392. 0.00000 2.15571 306. RY (18)Br 9 + 393. 0.00000 3.63596 307. RY (19)Br 9 + 394. 0.00000 2.75320 308. RY (20)Br 9 + 395. 0.00000 2.29711 309. RY (21)Br 9 + 396. 0.00000 1.88888 310. RY (22)Br 9 + 397. 0.00000 2.61312 311. RY (23)Br 9 + 398. 0.00000 1.81633 312. RY (24)Br 9 + 399. 0.00000 3.25812 313. RY (25)Br 9 + 400. 0.00000 4.20726 314. RY (26)Br 9 + 401. 0.00000 3.56186 315. RY (27)Br 9 + 402. 0.00000 2.16216 316. RY (28)Br 9 + 403. 0.00000 2.52344 317. RY (29)Br 9 + 404. 0.00000 2.51630 318. RY (30)Br 9 + 405. 0.00000 14.42397 335. RY (17) C 10 + 406. 0.00000 2.15667 336. RY (18) C 10 + 407. 0.00000 3.16159 337. RY (19) C 10 + 408. 0.00000 3.05520 338. RY (20) C 10 + 409. 0.00000 3.19847 339. RY (21) C 10 + 410. 0.00000 3.94975 340. RY (22) C 10 + 411. 0.00000 3.78944 341. RY (23) C 10 + 412. 0.00000 3.78768 361. RY (17) C 11 + 413. 0.00000 2.97269 362. RY (18) C 11 + 414. 0.00000 5.59292 342. RY (24) C 10 + 415. 0.00000 3.27549 343. RY (25) C 10 + 416. 0.00000 3.71731 344. RY (26) C 10 + 417. 0.00000 7.94408 363. RY (19) C 11 + 418. 0.00000 4.09008 364. RY (20) C 11 + 419. 0.00000 3.29570 365. RY (21) C 11 + 420. 0.00000 7.93684 366. RY (22) C 11 + 421. 0.00000 4.46424 367. RY (23) C 11 + 422. 0.00000 4.09681 368. RY (24) C 11 + 423. 0.00000 3.74997 369. RY (25) C 11 + 424. 0.00000 6.49221 390. RY (20) C 12 + 425. 0.00000 3.35583 370. RY (26) C 11 + 426. 0.00000 5.71466 391. RY (21) C 12 + 427. 0.00000 3.61376 392. RY (22) C 12 + 428. 0.00000 5.50019 393. RY (23) C 12 + 429. 0.00000 7.31460 394. RY (24) C 12 + 430. 0.00000 3.61015 395. RY (25) C 12 + 431. 0.00000 8.02387 396. RY (26) C 12 + + NBO analysis completed in 9.31 CPU seconds (9 wall seconds) + Maximum scratch memory used by NBO was 2237499 words (17.07 MB) + Maximum scratch memory used by G16NBO was 290039 words (2.21 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2141185.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2141185.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr32_wb97xd_popncreated by GaussianPrep + NAtoms= 19 NBasis= 431 NBsUse= 431 ICharg= 0 Multip= 1 NE= 112 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 431 LenBuf= 2048 NRI=1 N= 431 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 185761 LenBuf= 2048 NRI=1 N= 431 431 + Store file 10524 Len= 185761. + NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 2048 NRI=1 N= 19 + Recovered energy= -3071.87321388 dipole= 0.588442239412 -1.383889139464 0.253811295589 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C9H7Br1O2\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr32_wb97xd_popnc + reated by GaussianPrep\\0,1\O,0,-3.331901,1.885234,-0.225017\C,0,-2.85 + 4776,0.797941,-0.06833\O,0,-3.662999,-0.273997,0.028617\C,0,-3.120143, + -1.521715,0.4598\C,0,-1.852047,-1.870697,-0.288894\C,0,-0.874939,-0.74 + 1721,-0.141779\C,0,0.498647,-0.936394,-0.139498\C,0,1.340758,0.153195, + -0.001053\Br,0,3.211811,-0.123427,0.012241\C,0,0.842795,1.441648,0.131 + 283\C,0,-0.525361,1.631977,0.120176\C,0,-1.384917,0.547987,-0.011561\H + ,0,-3.907533,-2.251965,0.285399\H,0,-2.926537,-1.469372,1.535704\H,0,- + 1.437976,-2.801481,0.101666\H,0,-2.080394,-2.031969,-1.346719\H,0,0.90 + 8478,-1.932916,-0.23986\H,0,1.516693,2.279957,0.237939\H,0,-0.947006,2 + .624467,0.207773\\Version=ES64L-G16RevC.01\State=1-A\HF=-3071.8732139\ + RMSD=5.951e-09\Dipole=0.5884422,-1.3838892,0.2538113\Quadrupole=-8.204 + 0667,6.0991433,2.1049234,10.6109526,-1.6967493,0.9386129\PG=C01 [X(C9H + 7Br1O2)]\\@ + The archive entry for this job was punched. + + + A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. + WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A + BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT + OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. + THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, + AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH + AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY + AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, + PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT + OF THE WEIGHT AND THE ROPE. + THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE + WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN + SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS + AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS + OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS + ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE + MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN + SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS + MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY + WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. + + HOW LONG IS THE BANANA? + Job cpu time: 0 days 0 hours 48 minutes 21.3 seconds. + Elapsed time: 0 days 0 hours 2 minutes 2.4 seconds. + File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 02:42:18 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr34_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr34_wb97xd_popn.log new file mode 100644 index 0000000..97081c2 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr34_wb97xd_popn.log @@ -0,0 +1,6024 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr34_wb97xd_popn.com + Output=arbr34_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2152368.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2152369. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr34_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr34_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.81944 -0.11167 0. + C 1.94045 0.14343 0. + C 1.43445 1.43586 0. + C 0.06234 1.63584 0. + C -0.78157 0.53687 0. + C -0.25577 -0.75802 0. + C 1.10948 -0.96781 0. + C -1.36989 -1.77202 0. + C -2.60302 -0.90569 0. + C -3.93455 -1.27575 0. + C -4.90783 -0.2841 0. + C -4.55028 1.05938 0. + C -3.21515 1.43507 0. + C -2.24421 0.44542 0. + H 2.11076 2.27943 0. + H -0.3337 2.64375 0. + H 1.5277 -1.96588 0. + H -1.32712 -2.42047 -0.8791 + H -1.32713 -2.42047 0.87909 + H -4.21993 -2.32107 0. + H -5.9548 -0.5596 0. + H -5.32198 1.81873 0. + H -2.94084 2.48295 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.819441 -0.111666 -0.000001 + 2 6 0 1.940451 0.143434 0.000003 + 3 6 0 1.434452 1.435857 0.000001 + 4 6 0 0.062340 1.635844 0.000000 + 5 6 0 -0.781567 0.536872 0.000000 + 6 6 0 -0.255770 -0.758021 0.000002 + 7 6 0 1.109476 -0.967808 0.000003 + 8 6 0 -1.369891 -1.772021 -0.000002 + 9 6 0 -2.603024 -0.905689 0.000000 + 10 6 0 -3.934550 -1.275751 0.000001 + 11 6 0 -4.907833 -0.284097 0.000000 + 12 6 0 -4.550283 1.059384 0.000000 + 13 6 0 -3.215154 1.435071 -0.000002 + 14 6 0 -2.244210 0.445415 -0.000002 + 15 1 0 2.110761 2.279434 0.000000 + 16 1 0 -0.333704 2.643750 -0.000001 + 17 1 0 1.527701 -1.965881 0.000002 + 18 1 0 -1.327123 -2.420471 -0.879096 + 19 1 0 -1.327126 -2.420471 0.879091 + 20 1 0 -4.219932 -2.321068 0.000000 + 21 1 0 -5.954802 -0.559597 0.000000 + 22 1 0 -5.321985 1.818730 0.000001 + 23 1 0 -2.940836 2.482950 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.896228 0.000000 + 3 C 2.843062 1.387945 0.000000 + 4 C 4.143621 2.398872 1.386610 0.000000 + 5 C 4.646491 2.750305 2.391425 1.385611 0.000000 + 6 C 4.126151 2.374028 2.769468 2.414909 1.397573 + 7 C 2.841987 1.387580 2.425534 2.806332 2.416631 + 8 C 5.448481 3.824570 4.260847 3.696597 2.382669 + 9 C 6.471362 4.663027 4.667339 3.682873 2.323508 + 10 C 7.840885 6.043982 6.014898 4.944948 3.636881 + 11 C 8.728977 6.861616 6.571364 5.328113 4.207144 + 12 C 8.451251 6.555043 5.996564 4.648505 3.804765 + 13 C 7.202633 5.314940 4.649606 3.283638 2.594052 + 14 C 6.089187 4.195543 3.809663 2.595630 1.465500 + 15 H 2.938868 2.142779 1.081210 2.147146 3.376697 + 16 H 4.984068 3.379846 2.141350 1.082924 2.153954 + 17 H 2.947912 2.149319 3.403016 3.888407 3.405362 + 18 H 5.708810 4.245405 4.823938 4.376883 3.133101 + 19 H 5.708812 4.245405 4.823938 4.376883 3.133100 + 20 H 8.337444 6.635065 6.788707 5.830524 4.471037 + 21 H 9.784501 7.926492 7.653947 6.405151 5.288157 + 22 H 9.343024 7.453160 6.767277 5.387430 4.717897 + 23 H 7.241090 5.412975 4.498839 3.120361 2.906830 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381270 0.000000 + 8 C 1.506473 2.606534 0.000000 + 9 C 2.351894 3.713020 1.507033 0.000000 + 10 C 3.715033 5.053417 2.612233 1.381994 0.000000 + 11 C 4.676141 6.056027 3.838092 2.387158 1.389481 + 12 C 4.663240 6.011853 4.258139 2.766465 2.414950 + 13 C 3.683423 4.947348 3.700059 2.419475 2.804654 + 14 C 2.324253 3.639287 2.383581 1.397938 2.412398 + 15 H 3.850533 3.398110 5.341276 5.689005 7.013211 + 16 H 3.402664 3.889231 4.535716 4.212877 5.322460 + 17 H 2.153995 1.082156 2.904070 4.264610 5.505676 + 18 H 2.164336 2.969859 1.093217 2.166864 2.980247 + 19 H 2.164334 2.969858 1.093216 2.166860 2.980242 + 20 H 4.261185 5.498536 2.902445 2.148881 1.083573 + 21 H 5.702485 7.076062 4.742508 3.369599 2.143431 + 22 H 5.683853 7.009171 5.339713 3.849053 3.391281 + 23 H 4.208738 5.320973 4.535708 3.405436 3.887840 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.390246 0.000000 + 13 C 2.412613 1.386979 0.000000 + 14 C 2.761716 2.386405 1.386417 0.000000 + 15 H 7.472105 6.771856 5.392432 4.725399 0.000000 + 16 H 5.430925 4.504415 3.124685 2.912509 2.471464 + 17 H 6.651654 6.789265 5.836193 4.476791 4.285167 + 18 H 4.261266 4.823998 4.382085 3.134830 5.889055 + 19 H 4.261262 4.823996 4.382084 3.134829 5.889056 + 20 H 2.149990 3.396555 3.888208 3.399545 7.825745 + 21 H 1.082610 2.143309 3.388860 3.844287 8.550638 + 22 H 2.143223 1.082650 2.141479 3.370266 7.447010 + 23 H 3.394941 2.148688 1.083190 2.153332 5.055695 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 4.971270 0.000000 + 18 H 5.235076 3.021504 0.000000 + 19 H 5.235076 3.021504 1.758187 0.000000 + 20 H 6.304933 5.758597 3.025068 3.025063 0.000000 + 21 H 6.469789 7.613507 5.064689 5.064685 2.472358 + 22 H 5.056046 7.825693 5.890888 5.890885 4.283976 + 23 H 2.612086 6.305547 5.236451 5.236449 4.971386 + 21 22 23 + 21 H 0.000000 + 22 H 2.461076 0.000000 + 23 H 4.282649 2.472056 0.000000 + Stoichiometry C13H9Br + Framework group C1[X(C13H9Br)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.819441 -0.111666 0.000001 + 2 6 0 -1.940451 0.143434 -0.000003 + 3 6 0 -1.434452 1.435857 -0.000001 + 4 6 0 -0.062340 1.635844 -0.000000 + 5 6 0 0.781567 0.536872 -0.000000 + 6 6 0 0.255770 -0.758021 -0.000002 + 7 6 0 -1.109476 -0.967808 -0.000003 + 8 6 0 1.369891 -1.772021 0.000002 + 9 6 0 2.603024 -0.905689 -0.000000 + 10 6 0 3.934550 -1.275751 -0.000001 + 11 6 0 4.907833 -0.284097 -0.000000 + 12 6 0 4.550283 1.059384 -0.000000 + 13 6 0 3.215154 1.435071 0.000002 + 14 6 0 2.244210 0.445415 0.000002 + 15 1 0 -2.110761 2.279434 -0.000000 + 16 1 0 0.333704 2.643750 0.000001 + 17 1 0 -1.527701 -1.965881 -0.000002 + 18 1 0 1.327123 -2.420471 0.879096 + 19 1 0 1.327126 -2.420471 -0.879091 + 20 1 0 4.219932 -2.321068 -0.000000 + 21 1 0 5.954802 -0.559597 -0.000000 + 22 1 0 5.321985 1.818730 -0.000001 + 23 1 0 2.940836 2.482950 -0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.1683567 0.2152623 0.1960588 + Standard basis: def2TZVP (5D, 7F) + There are 577 symmetry adapted cartesian basis functions of A symmetry. + There are 505 symmetry adapted basis functions of A symmetry. + 505 basis functions, 849 primitive gaussians, 577 cartesian basis functions + 61 alpha electrons 61 beta electrons + nuclear repulsion energy 1043.2012901792 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1043.1866171284 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 19110 NPrTT= 62860 LenC2= 17702 LenP2D= 42924. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 505 RedAO= T EigKep= 5.76D-06 NBF= 505 + NBsUse= 505 1.00D-06 EigRej= -1.00D+00 NBFU= 505 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(RwB97XD) = -3075.03480508 A.U. after 20 cycles + NFock= 20 Conv=0.59D-08 -V/T= 2.0020 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.12744 -62.67586 -56.46699 -56.46347 -56.46340 + Alpha occ. eigenvalues -- -10.34763 -10.30618 -10.30313 -10.30232 -10.30205 + Alpha occ. eigenvalues -- -10.30134 -10.30066 -10.30002 -10.29878 -10.29395 + Alpha occ. eigenvalues -- -10.29339 -10.29225 -10.29164 -8.81703 -6.63854 + Alpha occ. eigenvalues -- -6.62722 -6.62698 -2.74249 -2.73913 -2.73896 + Alpha occ. eigenvalues -- -2.72979 -2.72979 -1.00732 -0.96965 -0.92659 + Alpha occ. eigenvalues -- -0.89349 -0.86556 -0.85571 -0.80832 -0.79909 + Alpha occ. eigenvalues -- -0.73625 -0.69108 -0.68475 -0.67594 -0.62058 + Alpha occ. eigenvalues -- -0.58518 -0.57792 -0.55009 -0.54826 -0.53694 + Alpha occ. eigenvalues -- -0.53041 -0.51044 -0.50361 -0.49309 -0.47892 + Alpha occ. eigenvalues -- -0.46268 -0.44522 -0.44277 -0.42656 -0.42126 + Alpha occ. eigenvalues -- -0.40778 -0.37192 -0.35560 -0.34438 -0.33126 + Alpha occ. eigenvalues -- -0.29380 + Alpha virt. eigenvalues -- 0.01678 0.03675 0.06105 0.07520 0.09111 + Alpha virt. eigenvalues -- 0.11679 0.12517 0.13789 0.15473 0.16012 + Alpha virt. eigenvalues -- 0.16606 0.17383 0.17849 0.18876 0.20595 + Alpha virt. eigenvalues -- 0.21497 0.22638 0.23028 0.23725 0.24825 + Alpha virt. eigenvalues -- 0.25391 0.25611 0.27219 0.27965 0.28149 + Alpha virt. eigenvalues -- 0.28831 0.28933 0.29793 0.30072 0.30416 + Alpha virt. eigenvalues -- 0.31107 0.31602 0.32166 0.33569 0.33707 + Alpha virt. eigenvalues -- 0.33977 0.34902 0.35231 0.36993 0.37118 + Alpha virt. eigenvalues -- 0.37543 0.37900 0.38296 0.40302 0.40820 + Alpha virt. eigenvalues -- 0.41256 0.41902 0.41937 0.43057 0.43829 + Alpha virt. eigenvalues -- 0.43973 0.44404 0.45822 0.45971 0.46463 + Alpha virt. eigenvalues -- 0.46779 0.47390 0.47824 0.49270 0.49506 + Alpha virt. eigenvalues -- 0.50671 0.50844 0.51916 0.52481 0.52498 + Alpha virt. eigenvalues -- 0.53448 0.53630 0.55067 0.56008 0.56156 + Alpha virt. eigenvalues -- 0.58246 0.58616 0.58841 0.59913 0.61905 + Alpha virt. eigenvalues -- 0.62101 0.64269 0.65233 0.66202 0.67209 + Alpha virt. eigenvalues -- 0.67940 0.69633 0.69871 0.70791 0.72708 + Alpha virt. eigenvalues -- 0.73045 0.73507 0.73780 0.75476 0.76194 + Alpha virt. eigenvalues -- 0.76293 0.77107 0.77949 0.78413 0.79420 + Alpha virt. eigenvalues -- 0.80637 0.82287 0.83746 0.83940 0.84763 + Alpha virt. eigenvalues -- 0.86072 0.86400 0.87030 0.89303 0.89611 + Alpha virt. eigenvalues -- 0.90633 0.91259 0.92652 0.93480 0.94390 + Alpha virt. eigenvalues -- 0.97945 0.98371 0.98781 1.00613 1.00889 + Alpha virt. eigenvalues -- 1.01534 1.04991 1.05187 1.05764 1.06271 + Alpha virt. eigenvalues -- 1.07175 1.09194 1.09839 1.10259 1.12312 + Alpha virt. eigenvalues -- 1.13768 1.15164 1.16665 1.19207 1.21019 + Alpha virt. eigenvalues -- 1.22502 1.22921 1.22932 1.23370 1.26589 + Alpha virt. eigenvalues -- 1.26883 1.27498 1.28638 1.29770 1.29840 + Alpha virt. eigenvalues -- 1.31894 1.32678 1.33548 1.34008 1.36408 + Alpha virt. eigenvalues -- 1.36522 1.39918 1.39934 1.41088 1.41763 + Alpha virt. eigenvalues -- 1.42140 1.42761 1.44194 1.45450 1.45461 + Alpha virt. eigenvalues -- 1.46581 1.47688 1.49032 1.49349 1.51729 + Alpha virt. eigenvalues -- 1.52028 1.53167 1.55616 1.55879 1.56491 + Alpha virt. eigenvalues -- 1.56494 1.57941 1.60206 1.60657 1.60957 + Alpha virt. eigenvalues -- 1.62387 1.63095 1.64197 1.64645 1.65459 + Alpha virt. eigenvalues -- 1.67407 1.67433 1.69354 1.69641 1.70737 + Alpha virt. eigenvalues -- 1.72285 1.72574 1.72946 1.74801 1.75984 + Alpha virt. eigenvalues -- 1.76620 1.78021 1.78742 1.79682 1.80051 + Alpha virt. eigenvalues -- 1.80924 1.81922 1.81967 1.83669 1.85011 + Alpha virt. eigenvalues -- 1.86761 1.90383 1.92177 1.92761 1.94427 + Alpha virt. eigenvalues -- 1.94827 1.97270 1.98219 2.00917 2.01080 + Alpha virt. eigenvalues -- 2.03432 2.04625 2.06467 2.06591 2.07806 + Alpha virt. eigenvalues -- 2.11977 2.12046 2.13597 2.13636 2.16471 + Alpha virt. eigenvalues -- 2.19000 2.19250 2.21010 2.21893 2.24218 + Alpha virt. eigenvalues -- 2.25520 2.26865 2.28199 2.28617 2.29391 + Alpha virt. eigenvalues -- 2.31303 2.31331 2.33067 2.37362 2.40420 + Alpha virt. eigenvalues -- 2.41903 2.42701 2.46879 2.49123 2.49251 + Alpha virt. eigenvalues -- 2.52856 2.52888 2.53795 2.56566 2.58015 + Alpha virt. eigenvalues -- 2.58569 2.59826 2.61567 2.61608 2.65488 + Alpha virt. eigenvalues -- 2.67441 2.68271 2.69793 2.70353 2.71962 + Alpha virt. eigenvalues -- 2.73673 2.74312 2.75269 2.76905 2.77032 + Alpha virt. eigenvalues -- 2.77531 2.77893 2.78239 2.78447 2.81138 + Alpha virt. eigenvalues -- 2.81750 2.83357 2.83610 2.85880 2.86101 + Alpha virt. eigenvalues -- 2.86742 2.88611 2.90329 2.91116 2.91494 + Alpha virt. eigenvalues -- 2.93013 2.93755 2.94574 2.94961 2.95900 + Alpha virt. eigenvalues -- 2.97138 2.98488 2.99989 3.01342 3.01870 + Alpha virt. eigenvalues -- 3.03194 3.04292 3.04980 3.05848 3.08192 + Alpha virt. eigenvalues -- 3.08839 3.09312 3.11645 3.11958 3.12457 + Alpha virt. eigenvalues -- 3.12878 3.13507 3.14853 3.17469 3.18582 + Alpha virt. eigenvalues -- 3.20829 3.21792 3.22123 3.23212 3.23954 + Alpha virt. eigenvalues -- 3.24195 3.25223 3.26492 3.27604 3.27906 + Alpha virt. eigenvalues -- 3.29298 3.29383 3.31294 3.31867 3.32547 + Alpha virt. eigenvalues -- 3.32639 3.34967 3.36462 3.37654 3.39319 + Alpha virt. eigenvalues -- 3.39444 3.39801 3.41881 3.43745 3.43819 + Alpha virt. eigenvalues -- 3.44116 3.46904 3.48067 3.48728 3.49458 + Alpha virt. eigenvalues -- 3.50960 3.51438 3.53131 3.53885 3.54659 + Alpha virt. eigenvalues -- 3.56998 3.58374 3.58604 3.60238 3.60396 + Alpha virt. eigenvalues -- 3.61622 3.61694 3.64327 3.65825 3.67874 + Alpha virt. eigenvalues -- 3.68024 3.68394 3.70344 3.70349 3.72055 + Alpha virt. eigenvalues -- 3.72311 3.73063 3.74153 3.79088 3.81307 + Alpha virt. eigenvalues -- 3.83345 3.86143 3.88006 3.88450 3.90209 + Alpha virt. eigenvalues -- 3.93345 3.94931 3.97445 3.99714 4.00705 + Alpha virt. eigenvalues -- 4.02498 4.04172 4.10093 4.10296 4.10902 + Alpha virt. eigenvalues -- 4.11350 4.14218 4.14717 4.18039 4.18980 + Alpha virt. eigenvalues -- 4.19078 4.22177 4.22621 4.25159 4.25820 + Alpha virt. eigenvalues -- 4.26804 4.27886 4.28815 4.30213 4.30472 + Alpha virt. eigenvalues -- 4.30974 4.33701 4.34689 4.37710 4.38458 + Alpha virt. eigenvalues -- 4.38471 4.41446 4.42662 4.43062 4.47014 + Alpha virt. eigenvalues -- 4.47811 4.52118 4.52982 4.54217 4.56238 + Alpha virt. eigenvalues -- 4.57219 4.61353 4.64443 4.67451 4.71489 + Alpha virt. eigenvalues -- 4.76786 4.77813 4.79826 4.80232 4.84014 + Alpha virt. eigenvalues -- 4.85884 4.89768 4.91780 4.93223 4.93425 + Alpha virt. eigenvalues -- 4.95925 5.02075 5.03880 5.06517 5.12426 + Alpha virt. eigenvalues -- 5.16178 5.19785 5.22452 5.33334 5.35464 + Alpha virt. eigenvalues -- 5.41998 5.43448 5.48981 5.56495 5.57273 + Alpha virt. eigenvalues -- 5.64137 5.68485 5.80059 5.84804 6.18683 + Alpha virt. eigenvalues -- 7.86519 21.99145 22.59574 22.69951 22.75939 + Alpha virt. eigenvalues -- 22.76816 22.80919 22.87037 22.93090 23.09624 + Alpha virt. eigenvalues -- 23.10634 23.24942 23.73680 23.88108 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.854123 0.353140 -0.084987 0.021470 -0.003351 0.018624 + 2 C 0.353140 4.865957 0.362202 0.082826 -0.103257 0.055238 + 3 C -0.084987 0.362202 5.102274 0.355953 0.034603 -0.097880 + 4 C 0.021470 0.082826 0.355953 5.160897 0.380435 -0.008435 + 5 C -0.003351 -0.103257 0.034603 0.380435 5.160583 0.488500 + 6 C 0.018624 0.055238 -0.097880 -0.008435 0.488500 5.166687 + 7 C -0.077181 0.350370 0.045715 -0.084740 0.028167 0.275309 + 8 C -0.001445 0.001644 0.002068 0.009036 -0.108069 0.370523 + 9 C 0.000142 0.001906 -0.001013 0.017616 -0.090679 -0.090679 + 10 C 0.000001 -0.000137 0.000154 -0.002575 0.008734 0.013980 + 11 C -0.000000 0.000003 0.000008 0.000427 -0.005647 0.000115 + 12 C 0.000000 0.000013 -0.000121 -0.000723 0.001486 0.000125 + 13 C -0.000009 0.000204 -0.000092 0.011886 -0.116364 0.016645 + 14 C -0.000346 -0.009786 0.006891 -0.120611 0.290320 -0.102623 + 15 H -0.004645 -0.068044 0.457902 -0.065169 0.014854 -0.003924 + 16 H -0.000267 0.008814 -0.048210 0.439693 -0.055845 0.013779 + 17 H -0.003404 -0.062767 0.015984 -0.005643 0.015440 -0.056926 + 18 H 0.000018 -0.000330 0.000045 -0.000232 0.000162 -0.004224 + 19 H 0.000018 -0.000330 0.000045 -0.000232 0.000162 -0.004225 + 20 H 0.000000 -0.000001 -0.000001 0.000011 -0.000351 0.000524 + 21 H -0.000000 -0.000000 0.000000 -0.000002 0.000102 0.000013 + 22 H -0.000000 -0.000000 -0.000001 0.000029 0.000045 -0.000025 + 23 H -0.000001 -0.000032 0.000263 0.006160 -0.011992 -0.000200 + 7 8 9 10 11 12 + 1 Br -0.077181 -0.001445 0.000142 0.000001 -0.000000 0.000000 + 2 C 0.350370 0.001644 0.001906 -0.000137 0.000003 0.000013 + 3 C 0.045715 0.002068 -0.001013 0.000154 0.000008 -0.000121 + 4 C -0.084740 0.009036 0.017616 -0.002575 0.000427 -0.000723 + 5 C 0.028167 -0.108069 -0.090679 0.008734 -0.005647 0.001486 + 6 C 0.275309 0.370523 -0.090679 0.013980 0.000115 0.000125 + 7 C 5.384722 -0.096187 0.008695 0.000385 -0.000165 0.000218 + 8 C -0.096187 4.866345 0.373212 -0.112193 0.008504 -0.004795 + 9 C 0.008695 0.373212 5.132737 0.374831 0.013858 -0.087352 + 10 C 0.000385 -0.112193 0.374831 5.125983 0.428153 0.037586 + 11 C -0.000165 0.008504 0.013858 0.428153 4.910523 0.443227 + 12 C 0.000218 -0.004795 -0.087352 0.037586 0.443227 4.904569 + 13 C -0.003076 0.020805 -0.018837 -0.067736 0.024403 0.440499 + 14 C 0.012264 -0.078985 0.495248 0.008929 -0.088761 0.017065 + 15 H 0.016118 0.000202 -0.000048 -0.000001 0.000000 -0.000002 + 16 H -0.003061 -0.000161 -0.000007 -0.000059 0.000013 0.000083 + 17 H 0.447978 -0.003233 0.000083 0.000014 0.000000 -0.000001 + 18 H 0.001941 0.345495 -0.004340 0.001981 -0.000235 0.000167 + 19 H 0.001941 0.345498 -0.004341 0.001981 -0.000235 0.000167 + 20 H -0.000007 -0.007839 -0.065783 0.455723 -0.057835 0.011279 + 21 H -0.000000 -0.000115 0.014548 -0.065464 0.452541 -0.058648 + 22 H -0.000000 0.000101 -0.002455 0.010639 -0.055867 0.448323 + 23 H -0.000025 -0.000075 0.014165 -0.003365 0.009311 -0.047161 + 13 14 15 16 17 18 + 1 Br -0.000009 -0.000346 -0.004645 -0.000267 -0.003404 0.000018 + 2 C 0.000204 -0.009786 -0.068044 0.008814 -0.062767 -0.000330 + 3 C -0.000092 0.006891 0.457902 -0.048210 0.015984 0.000045 + 4 C 0.011886 -0.120611 -0.065169 0.439693 -0.005643 -0.000232 + 5 C -0.116364 0.290320 0.014854 -0.055845 0.015440 0.000162 + 6 C 0.016645 -0.102623 -0.003924 0.013779 -0.056926 -0.004224 + 7 C -0.003076 0.012264 0.016118 -0.003061 0.447978 0.001941 + 8 C 0.020805 -0.078985 0.000202 -0.000161 -0.003233 0.345495 + 9 C -0.018837 0.495248 -0.000048 -0.000007 0.000083 -0.004340 + 10 C -0.067736 0.008929 -0.000001 -0.000059 0.000014 0.001981 + 11 C 0.024403 -0.088761 0.000000 0.000013 0.000000 -0.000235 + 12 C 0.440499 0.017065 -0.000002 0.000083 -0.000001 0.000167 + 13 C 5.099152 0.393519 0.000044 0.006051 0.000027 -0.000478 + 14 C 0.393519 5.140626 0.000457 -0.010955 0.000128 -0.001451 + 15 H 0.000044 0.000457 0.523680 -0.006658 0.000080 -0.000002 + 16 H 0.006051 -0.010955 -0.006658 0.535173 0.000031 0.000017 + 17 H 0.000027 0.000128 0.000080 0.000031 0.521956 0.000814 + 18 H -0.000478 -0.001451 -0.000002 0.000017 0.000814 0.569740 + 19 H -0.000478 -0.001451 -0.000002 0.000017 0.000814 -0.027321 + 20 H -0.004026 0.016459 0.000000 0.000001 0.000002 0.000998 + 21 H 0.012267 -0.003415 0.000000 -0.000000 -0.000000 -0.000004 + 22 H -0.060800 0.013677 0.000000 0.000006 0.000000 -0.000001 + 23 H 0.439645 -0.058062 0.000012 0.003238 0.000002 0.000016 + 19 20 21 22 23 + 1 Br 0.000018 0.000000 -0.000000 -0.000000 -0.000001 + 2 C -0.000330 -0.000001 -0.000000 -0.000000 -0.000032 + 3 C 0.000045 -0.000001 0.000000 -0.000001 0.000263 + 4 C -0.000232 0.000011 -0.000002 0.000029 0.006160 + 5 C 0.000162 -0.000351 0.000102 0.000045 -0.011992 + 6 C -0.004225 0.000524 0.000013 -0.000025 -0.000200 + 7 C 0.001941 -0.000007 -0.000000 -0.000000 -0.000025 + 8 C 0.345498 -0.007839 -0.000115 0.000101 -0.000075 + 9 C -0.004341 -0.065783 0.014548 -0.002455 0.014165 + 10 C 0.001981 0.455723 -0.065464 0.010639 -0.003365 + 11 C -0.000235 -0.057835 0.452541 -0.055867 0.009311 + 12 C 0.000167 0.011279 -0.058648 0.448323 -0.047161 + 13 C -0.000478 -0.004026 0.012267 -0.060800 0.439645 + 14 C -0.001451 0.016459 -0.003415 0.013677 -0.058062 + 15 H -0.000002 0.000000 0.000000 0.000000 0.000012 + 16 H 0.000017 0.000001 -0.000000 0.000006 0.003238 + 17 H 0.000814 0.000002 -0.000000 0.000000 0.000002 + 18 H -0.027321 0.000998 -0.000004 -0.000001 0.000016 + 19 H 0.569740 0.000998 -0.000004 -0.000001 0.000016 + 20 H 0.000998 0.547114 -0.007500 -0.000128 0.000035 + 21 H -0.000004 -0.007500 0.544395 -0.007711 -0.000140 + 22 H -0.000001 -0.000128 -0.007711 0.542657 -0.006879 + 23 H 0.000016 0.000035 -0.000140 -0.006879 0.541579 + Mulliken charges: + 1 + 1 Br -0.071901 + 2 C 0.162366 + 3 C -0.151803 + 4 C -0.198076 + 5 C 0.071964 + 6 C -0.050920 + 7 C -0.309381 + 8 C 0.069665 + 9 C -0.081508 + 10 C -0.217543 + 11 C -0.082340 + 12 C -0.106003 + 13 C -0.193251 + 14 C 0.080865 + 15 H 0.135147 + 16 H 0.118307 + 17 H 0.128623 + 18 H 0.117223 + 19 H 0.117223 + 20 H 0.110327 + 21 H 0.119135 + 22 H 0.118391 + 23 H 0.113489 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.071901 + 2 C 0.162366 + 3 C -0.016656 + 4 C -0.079769 + 5 C 0.071964 + 6 C -0.050920 + 7 C -0.180757 + 8 C 0.304111 + 9 C -0.081508 + 10 C -0.107216 + 11 C 0.036795 + 12 C 0.012388 + 13 C -0.079762 + 14 C 0.080865 + Electronic spatial extent (au): = 4851.7563 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.0815 Y= -0.3247 Z= 0.0000 Tot= 2.1067 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -92.0372 YY= -81.9779 ZZ= -97.9693 + XY= -1.1318 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.3757 YY= 8.6836 ZZ= -7.3078 + XY= -1.1318 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -70.6051 YYY= -0.3745 ZZZ= 0.0001 XYY= -28.9490 + XXY= -0.9831 XXZ= 0.0000 XZZ= -51.2258 YZZ= -5.4264 + YYZ= 0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4671.1492 YYYY= -694.2883 ZZZZ= -119.6508 XXXY= 19.1518 + XXXZ= -0.0004 YYYX= 8.8874 YYYZ= -0.0001 ZZZX= -0.0001 + ZZZY= -0.0001 XXYY= -891.7995 XXZZ= -922.1244 YYZZ= -153.9138 + XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.4770 + N-N= 1.043186617128D+03 E-N=-9.400506177382D+03 KE= 3.068986846527D+03 + There are a total of 529042 grid points. + ElSum from density= 122.0000598961 + ElSum from atomic densities= 122.0001647803 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.524239 17.524239 0.064164 0.011591 0.000000 + 2 C 0.000000 2.999338 2.999338 -0.053199 -0.006943 -0.000000 + 3 C 0.000000 3.024471 3.024471 -0.014629 0.051053 0.000000 + 4 C 0.000000 3.018319 3.018319 0.030354 0.055645 0.000000 + 5 C 0.000000 3.004241 3.004241 0.043478 0.029677 0.000000 + 6 C 0.000000 2.997043 2.997043 0.029195 -0.061669 -0.000000 + 7 C 0.000000 3.024731 3.024731 0.003811 -0.060385 -0.000000 + 8 C 0.000000 3.023907 3.023907 -0.000843 -0.011382 0.000001 + 9 C 0.000000 2.999411 2.999411 -0.037588 -0.057239 -0.000000 + 10 C 0.000000 3.022597 3.022597 0.010952 -0.061452 -0.000000 + 11 C 0.000000 3.022006 3.022006 0.054049 -0.013865 0.000000 + 12 C 0.000000 3.022217 3.022217 0.041472 0.038939 -0.000000 + 13 C 0.000000 3.021290 3.021290 -0.023243 0.055601 0.000000 + 14 C 0.000000 3.004966 3.004966 -0.039530 0.033936 0.000000 + 15 H 0.000000 0.476537 0.476537 -0.081189 0.137649 0.000000 + 16 H 0.000000 0.475875 0.475875 0.052264 0.149051 0.000000 + 17 H 0.000000 0.476202 0.476202 -0.041071 -0.152407 0.000000 + 18 H 0.000000 0.475300 0.475300 -0.005865 -0.092532 0.123065 + 19 H 0.000000 0.475301 0.475301 -0.005865 -0.092532 -0.123065 + 20 H 0.000000 0.477788 0.477788 0.043086 -0.151687 0.000000 + 21 H 0.000000 0.478248 0.478248 0.154315 -0.040361 0.000000 + 22 H 0.000000 0.478108 0.478108 0.113836 0.111830 -0.000000 + 23 H 0.000000 0.477897 0.477897 -0.033852 0.152365 -0.000000 + Tot 0.000000 61.000030 61.000030 0.304100 0.024882 0.000000 + + Dip from Atomic Chgs 0.514413 -0.152672 0.000001 + Total Dipole 0.818513 -0.127790 0.000001 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.048477 0.000000 0.064164 0.011591 0.000000 -0.033562 + 2 C 0.001324 0.000000 -0.053199 -0.006943 -0.000000 -0.019996 + 3 C -0.048942 0.000000 -0.014629 0.051053 0.000000 -0.102845 + 4 C -0.036638 0.000000 0.030354 0.055645 0.000000 -0.089198 + 5 C -0.008482 0.000000 0.043478 0.029677 0.000000 -0.013418 + 6 C 0.005915 0.000000 0.029195 -0.061669 -0.000000 -0.004525 + 7 C -0.049463 0.000000 0.003811 -0.060385 -0.000000 -0.100655 + 8 C -0.047815 0.000000 -0.000843 -0.011382 0.000001 -0.143717 + 9 C 0.001177 0.000000 -0.037588 -0.057239 -0.000000 -0.009375 + 10 C -0.045194 0.000000 0.010952 -0.061452 -0.000000 -0.098363 + 11 C -0.044011 0.000000 0.054049 -0.013865 0.000000 -0.099865 + 12 C -0.044434 0.000000 0.041472 0.038939 -0.000000 -0.100274 + 13 C -0.042580 0.000000 -0.023243 0.055601 0.000000 -0.095261 + 14 C -0.009931 0.000000 -0.039530 0.033936 0.000000 -0.014903 + 15 H 0.046926 0.000000 -0.081189 0.137649 0.000000 0.104189 + 16 H 0.048251 0.000000 0.052264 0.149051 0.000000 0.105108 + 17 H 0.047597 0.000000 -0.041071 -0.152407 0.000000 0.105149 + 18 H 0.049399 0.000000 -0.005865 -0.092532 0.123065 0.105060 + 19 H 0.049399 0.000000 -0.005865 -0.092532 -0.123065 0.105060 + 20 H 0.044424 0.000000 0.043086 -0.151687 0.000000 0.100850 + 21 H 0.043505 0.000000 0.154315 -0.040361 0.000000 0.099609 + 22 H 0.043785 0.000000 0.113836 0.111830 -0.000000 0.099902 + 23 H 0.044207 0.000000 -0.033852 0.152365 -0.000000 0.100971 + Tot -0.000060 0.000000 0.304100 0.024882 0.000000 -0.000060 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.048477 -0.033562 + 2 C 0.001324 -0.019996 + 3 C -0.002016 0.001344 + 4 C 0.011613 0.015910 + 5 C -0.008482 -0.013418 + 6 C 0.005915 -0.004525 + 7 C -0.001866 0.004494 + 8 C 0.050983 0.066403 + 9 C 0.001177 -0.009375 + 10 C -0.000770 0.002486 + 11 C -0.000506 -0.000256 + 12 C -0.000649 -0.000373 + 13 C 0.001627 0.005709 + 14 C -0.009931 -0.014903 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.101463237651E-01 + EQQ+QD+DD= 0.101463237651E-01 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 195 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 195 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 195 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 353 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 353 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 353 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 585 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 50 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 50 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 23 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 127765 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 127765 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 127765 length 127765 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 127765 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 255025 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 383295 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 505 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 255025 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 127765 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 127765 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 127765 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 127765 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2152369 + + Job title: arbr34_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.37559 + 2 Br 1 s Cor( 2s) 2.00000 -71.72379 + 3 Br 1 s Cor( 3s) 1.99999 -14.52073 + 4 Br 1 s Val( 4s) 1.85954 -0.76527 + 5 Br 1 s Ryd( 5s) 0.00122 1.23591 + 6 Br 1 s Ryd( 6s) 0.00000 7.50293 + 7 Br 1 px Cor( 2p) 2.00000 -41.62044 + 8 Br 1 px Cor( 3p) 2.00000 -21.48478 + 9 Br 1 px Val( 4p) 1.17730 -0.25148 + 10 Br 1 px Ryd( 5p) 0.00234 0.60753 + 11 Br 1 px Ryd( 6p) 0.00003 1.70391 + 12 Br 1 py Cor( 2p) 2.00000 -41.61337 + 13 Br 1 py Cor( 3p) 2.00000 -21.47724 + 14 Br 1 py Val( 4p) 1.95754 -0.36484 + 15 Br 1 py Ryd( 5p) 0.00083 0.57951 + 16 Br 1 py Ryd( 6p) 0.00001 1.58788 + 17 Br 1 pz Cor( 2p) 2.00000 -41.61340 + 18 Br 1 pz Cor( 3p) 2.00000 -21.47726 + 19 Br 1 pz Val( 4p) 1.94264 -0.36436 + 20 Br 1 pz Ryd( 5p) 0.00136 0.54535 + 21 Br 1 pz Ryd( 6p) 0.00003 1.54742 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.73898 + 23 Br 1 dxy Ryd( 4d) 0.00087 1.18301 + 24 Br 1 dxy Ryd( 5d) 0.00003 1.53207 + 25 Br 1 dxy Ryd( 6d) 0.00000 4.41944 + 26 Br 1 dxz Cor( 3d) 1.99999 -2.73896 + 27 Br 1 dxz Ryd( 4d) 0.00236 0.88621 + 28 Br 1 dxz Ryd( 5d) 0.00002 1.36889 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.20501 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.72996 + 31 Br 1 dyz Ryd( 4d) 0.00013 0.68184 + 32 Br 1 dyz Ryd( 5d) 0.00003 1.23407 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.06758 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.73916 + 35 Br 1 dx2y2 Ryd( 5d) 0.00189 1.68985 + 36 Br 1 dx2y2 Ryd( 4d) 0.00004 1.43052 + 37 Br 1 dx2y2 Ryd( 6d) 0.00001 4.55246 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.73306 + 39 Br 1 dz2 Ryd( 4d) 0.00060 1.08001 + 40 Br 1 dz2 Ryd( 5d) 0.00003 1.34871 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.32989 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.79305 + 43 Br 1 f(c1) Ryd( 4f) 0.00007 2.09784 + 44 Br 1 f(s1) Ryd( 4f) 0.00001 1.68847 + 45 Br 1 f(c2) Ryd( 4f) 0.00010 1.90530 + 46 Br 1 f(s2) Ryd( 4f) 0.00001 1.75359 + 47 Br 1 f(c3) Ryd( 4f) 0.00012 2.19933 + 48 Br 1 f(s3) Ryd( 4f) 0.00011 2.25412 + + 49 C 2 s Cor( 1s) 1.99999 -10.34749 + 50 C 2 s Val( 2s) 0.97709 -0.19380 + 51 C 2 s Ryd( 4s) 0.00093 2.32110 + 52 C 2 s Ryd( 3s) 0.00037 2.31431 + 53 C 2 s Ryd( 5s) 0.00000 16.59770 + 54 C 2 px Val( 2p) 0.94156 -0.10425 + 55 C 2 px Ryd( 3p) 0.00490 1.38438 + 56 C 2 px Ryd( 4p) 0.00099 2.18240 + 57 C 2 py Val( 2p) 1.05942 -0.04461 + 58 C 2 py Ryd( 3p) 0.00472 1.16485 + 59 C 2 py Ryd( 4p) 0.00012 2.13538 + 60 C 2 pz Val( 2p) 1.07526 -0.15341 + 61 C 2 pz Ryd( 3p) 0.00133 0.89843 + 62 C 2 pz Ryd( 4p) 0.00047 1.23064 + 63 C 2 dxy Ryd( 3d) 0.00156 2.20149 + 64 C 2 dxy Ryd( 4d) 0.00030 4.05939 + 65 C 2 dxz Ryd( 3d) 0.00152 1.33519 + 66 C 2 dxz Ryd( 4d) 0.00017 3.23046 + 67 C 2 dyz Ryd( 3d) 0.00029 1.59957 + 68 C 2 dyz Ryd( 4d) 0.00016 3.34660 + 69 C 2 dx2y2 Ryd( 3d) 0.00202 2.35703 + 70 C 2 dx2y2 Ryd( 4d) 0.00042 4.10820 + 71 C 2 dz2 Ryd( 3d) 0.00208 2.16280 + 72 C 2 dz2 Ryd( 4d) 0.00011 3.63739 + 73 C 2 f(0) Ryd( 4f) 0.00069 3.21551 + 74 C 2 f(c1) Ryd( 4f) 0.00059 3.19256 + 75 C 2 f(s1) Ryd( 4f) 0.00048 3.46495 + 76 C 2 f(c2) Ryd( 4f) 0.00003 3.23287 + 77 C 2 f(s2) Ryd( 4f) 0.00001 3.34132 + 78 C 2 f(c3) Ryd( 4f) 0.00069 3.85457 + 79 C 2 f(s3) Ryd( 4f) 0.00027 3.80676 + + 80 C 3 s Cor( 1s) 1.99999 -10.30107 + 81 C 3 s Val( 2s) 0.97657 -0.13906 + 82 C 3 s Ryd( 3s) 0.00090 1.47048 + 83 C 3 s Ryd( 4s) 0.00006 2.25824 + 84 C 3 s Ryd( 5s) 0.00000 21.30813 + 85 C 3 px Val( 2p) 1.10002 -0.04725 + 86 C 3 px Ryd( 3p) 0.00475 1.14997 + 87 C 3 px Ryd( 4p) 0.00027 1.92111 + 88 C 3 py Val( 2p) 1.13488 -0.06817 + 89 C 3 py Ryd( 3p) 0.00321 1.09463 + 90 C 3 py Ryd( 4p) 0.00011 2.00991 + 91 C 3 pz Val( 2p) 1.00420 -0.12206 + 92 C 3 pz Ryd( 3p) 0.00137 0.71761 + 93 C 3 pz Ryd( 4p) 0.00018 1.32403 + 94 C 3 dxy Ryd( 3d) 0.00082 2.44236 + 95 C 3 dxy Ryd( 4d) 0.00046 3.89433 + 96 C 3 dxz Ryd( 3d) 0.00033 1.71424 + 97 C 3 dxz Ryd( 4d) 0.00010 2.93009 + 98 C 3 dyz Ryd( 3d) 0.00031 1.65505 + 99 C 3 dyz Ryd( 4d) 0.00008 2.90471 + 100 C 3 dx2y2 Ryd( 3d) 0.00221 2.42119 + 101 C 3 dx2y2 Ryd( 4d) 0.00007 3.72940 + 102 C 3 dz2 Ryd( 3d) 0.00122 2.08028 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.43218 + 104 C 3 f(0) Ryd( 4f) 0.00048 3.23831 + 105 C 3 f(c1) Ryd( 4f) 0.00044 3.46257 + 106 C 3 f(s1) Ryd( 4f) 0.00049 3.39435 + 107 C 3 f(c2) Ryd( 4f) 0.00001 3.33225 + 108 C 3 f(s2) Ryd( 4f) 0.00003 3.29716 + 109 C 3 f(c3) Ryd( 4f) 0.00054 3.98695 + 110 C 3 f(s3) Ryd( 4f) 0.00023 3.79676 + + 111 C 4 s Cor( 1s) 1.99999 -10.30079 + 112 C 4 s Val( 2s) 0.96211 -0.12189 + 113 C 4 s Ryd( 4s) 0.00086 1.71022 + 114 C 4 s Ryd( 3s) 0.00005 1.49100 + 115 C 4 s Ryd( 5s) 0.00000 20.47053 + 116 C 4 px Val( 2p) 1.05803 -0.02892 + 117 C 4 px Ryd( 3p) 0.00249 1.19732 + 118 C 4 px Ryd( 4p) 0.00012 1.81187 + 119 C 4 py Val( 2p) 1.15125 -0.05493 + 120 C 4 py Ryd( 3p) 0.00371 1.24707 + 121 C 4 py Ryd( 4p) 0.00015 1.98182 + 122 C 4 pz Val( 2p) 0.99375 -0.11922 + 123 C 4 pz Ryd( 3p) 0.00119 0.79568 + 124 C 4 pz Ryd( 4p) 0.00020 1.25429 + 125 C 4 dxy Ryd( 3d) 0.00126 2.77481 + 126 C 4 dxy Ryd( 4d) 0.00034 3.86673 + 127 C 4 dxz Ryd( 3d) 0.00025 1.94404 + 128 C 4 dxz Ryd( 4d) 0.00009 2.91932 + 129 C 4 dyz Ryd( 3d) 0.00035 1.81816 + 130 C 4 dyz Ryd( 4d) 0.00004 2.82567 + 131 C 4 dx2y2 Ryd( 3d) 0.00087 2.82774 + 132 C 4 dx2y2 Ryd( 4d) 0.00033 3.91539 + 133 C 4 dz2 Ryd( 3d) 0.00104 2.30901 + 134 C 4 dz2 Ryd( 4d) 0.00003 3.40151 + 135 C 4 f(0) Ryd( 4f) 0.00041 3.29382 + 136 C 4 f(c1) Ryd( 4f) 0.00035 3.52096 + 137 C 4 f(s1) Ryd( 4f) 0.00043 3.46932 + 138 C 4 f(c2) Ryd( 4f) 0.00001 3.37837 + 139 C 4 f(s2) Ryd( 4f) 0.00002 3.36263 + 140 C 4 f(c3) Ryd( 4f) 0.00043 4.09274 + 141 C 4 f(s3) Ryd( 4f) 0.00019 3.91608 + + 142 C 5 s Cor( 1s) 1.99999 -10.30182 + 143 C 5 s Val( 2s) 0.90175 -0.07985 + 144 C 5 s Ryd( 4s) 0.00086 2.41623 + 145 C 5 s Ryd( 3s) 0.00012 1.78641 + 146 C 5 s Ryd( 5s) 0.00000 19.12331 + 147 C 5 px Val( 2p) 1.04905 -0.01666 + 148 C 5 px Ryd( 3p) 0.00454 1.38577 + 149 C 5 px Ryd( 4p) 0.00021 2.29055 + 150 C 5 py Val( 2p) 1.07560 -0.02338 + 151 C 5 py Ryd( 3p) 0.00365 1.31166 + 152 C 5 py Ryd( 4p) 0.00023 2.10090 + 153 C 5 pz Val( 2p) 1.00432 -0.11171 + 154 C 5 pz Ryd( 3p) 0.00120 0.77580 + 155 C 5 pz Ryd( 4p) 0.00009 1.44233 + 156 C 5 dxy Ryd( 3d) 0.00087 3.65699 + 157 C 5 dxy Ryd( 4d) 0.00046 4.46327 + 158 C 5 dxz Ryd( 3d) 0.00047 2.08994 + 159 C 5 dxz Ryd( 4d) 0.00007 3.06030 + 160 C 5 dyz Ryd( 3d) 0.00035 2.12474 + 161 C 5 dyz Ryd( 4d) 0.00014 3.05869 + 162 C 5 dx2y2 Ryd( 3d) 0.00082 3.42334 + 163 C 5 dx2y2 Ryd( 4d) 0.00053 4.37845 + 164 C 5 dz2 Ryd( 3d) 0.00096 3.54338 + 165 C 5 dz2 Ryd( 4d) 0.00005 3.70276 + 166 C 5 f(0) Ryd( 4f) 0.00055 3.35927 + 167 C 5 f(c1) Ryd( 4f) 0.00048 3.45108 + 168 C 5 f(s1) Ryd( 4f) 0.00050 3.48734 + 169 C 5 f(c2) Ryd( 4f) 0.00003 3.42728 + 170 C 5 f(s2) Ryd( 4f) 0.00004 3.38156 + 171 C 5 f(c3) Ryd( 4f) 0.00060 4.03241 + 172 C 5 f(s3) Ryd( 4f) 0.00017 4.05108 + + 173 C 6 s Cor( 1s) 1.99999 -10.30598 + 174 C 6 s Val( 2s) 0.90835 -0.09800 + 175 C 6 s Ryd( 4s) 0.00080 2.06281 + 176 C 6 s Ryd( 3s) 0.00011 1.61734 + 177 C 6 s Ryd( 5s) 0.00000 19.87874 + 178 C 6 px Val( 2p) 1.04649 -0.01148 + 179 C 6 px Ryd( 3p) 0.00269 1.44834 + 180 C 6 px Ryd( 4p) 0.00026 2.20036 + 181 C 6 py Val( 2p) 1.02604 -0.02341 + 182 C 6 py Ryd( 3p) 0.00340 1.30645 + 183 C 6 py Ryd( 4p) 0.00014 1.99207 + 184 C 6 pz Val( 2p) 0.97768 -0.11106 + 185 C 6 pz Ryd( 3p) 0.00174 0.78478 + 186 C 6 pz Ryd( 4p) 0.00018 1.39299 + 187 C 6 dxy Ryd( 3d) 0.00063 3.18709 + 188 C 6 dxy Ryd( 4d) 0.00067 4.31116 + 189 C 6 dxz Ryd( 3d) 0.00031 2.01725 + 190 C 6 dxz Ryd( 4d) 0.00030 3.21264 + 191 C 6 dyz Ryd( 3d) 0.00039 1.93954 + 192 C 6 dyz Ryd( 4d) 0.00012 3.13788 + 193 C 6 dx2y2 Ryd( 3d) 0.00084 3.41256 + 194 C 6 dx2y2 Ryd( 4d) 0.00045 4.28525 + 195 C 6 dz2 Ryd( 3d) 0.00095 3.35057 + 196 C 6 dz2 Ryd( 4d) 0.00005 3.72063 + 197 C 6 f(0) Ryd( 4f) 0.00045 3.35659 + 198 C 6 f(c1) Ryd( 4f) 0.00055 3.49938 + 199 C 6 f(s1) Ryd( 4f) 0.00037 3.40156 + 200 C 6 f(c2) Ryd( 4f) 0.00004 3.38456 + 201 C 6 f(s2) Ryd( 4f) 0.00004 3.43416 + 202 C 6 f(c3) Ryd( 4f) 0.00044 4.02374 + 203 C 6 f(s3) Ryd( 4f) 0.00029 4.00163 + + 204 C 7 s Cor( 1s) 1.99999 -10.30222 + 205 C 7 s Val( 2s) 0.96763 -0.12744 + 206 C 7 s Ryd( 3s) 0.00095 1.65391 + 207 C 7 s Ryd( 4s) 0.00009 2.05924 + 208 C 7 s Ryd( 5s) 0.00000 20.98985 + 209 C 7 px Val( 2p) 1.07108 -0.03884 + 210 C 7 px Ryd( 3p) 0.00437 1.07519 + 211 C 7 px Ryd( 4p) 0.00029 1.92274 + 212 C 7 py Val( 2p) 1.17169 -0.07888 + 213 C 7 py Ryd( 3p) 0.00320 1.22582 + 214 C 7 py Ryd( 4p) 0.00017 1.96264 + 215 C 7 pz Val( 2p) 1.00169 -0.12230 + 216 C 7 pz Ryd( 3p) 0.00111 0.73372 + 217 C 7 pz Ryd( 4p) 0.00019 1.32593 + 218 C 7 dxy Ryd( 3d) 0.00139 2.50045 + 219 C 7 dxy Ryd( 4d) 0.00036 3.94609 + 220 C 7 dxz Ryd( 3d) 0.00024 1.75459 + 221 C 7 dxz Ryd( 4d) 0.00012 3.07395 + 222 C 7 dyz Ryd( 3d) 0.00044 1.57952 + 223 C 7 dyz Ryd( 4d) 0.00007 2.93532 + 224 C 7 dx2y2 Ryd( 3d) 0.00186 2.44551 + 225 C 7 dx2y2 Ryd( 4d) 0.00022 3.90118 + 226 C 7 dz2 Ryd( 3d) 0.00129 2.08172 + 227 C 7 dz2 Ryd( 4d) 0.00002 3.50555 + 228 C 7 f(0) Ryd( 4f) 0.00049 3.24411 + 229 C 7 f(c1) Ryd( 4f) 0.00040 3.48631 + 230 C 7 f(s1) Ryd( 4f) 0.00053 3.39779 + 231 C 7 f(c2) Ryd( 4f) 0.00002 3.31795 + 232 C 7 f(s2) Ryd( 4f) 0.00002 3.33092 + 233 C 7 f(c3) Ryd( 4f) 0.00058 4.02561 + 234 C 7 f(s3) Ryd( 4f) 0.00020 3.82017 + + 235 C 8 s Cor( 1s) 1.99999 -10.30297 + 236 C 8 s Val( 2s) 1.04510 -0.20250 + 237 C 8 s Ryd( 4s) 0.00051 2.23348 + 238 C 8 s Ryd( 3s) 0.00001 1.92434 + 239 C 8 s Ryd( 5s) 0.00000 20.48696 + 240 C 8 px Val( 2p) 1.03199 -0.08436 + 241 C 8 px Ryd( 3p) 0.00129 1.11044 + 242 C 8 px Ryd( 4p) 0.00013 1.43355 + 243 C 8 py Val( 2p) 1.14480 -0.10695 + 244 C 8 py Ryd( 3p) 0.00187 0.92106 + 245 C 8 py Ryd( 4p) 0.00016 1.52799 + 246 C 8 pz Val( 2p) 1.21821 -0.13616 + 247 C 8 pz Ryd( 3p) 0.00046 1.05117 + 248 C 8 pz Ryd( 4p) 0.00020 1.43470 + 249 C 8 dxy Ryd( 3d) 0.00130 2.65901 + 250 C 8 dxy Ryd( 4d) 0.00010 4.22398 + 251 C 8 dxz Ryd( 3d) 0.00046 1.56792 + 252 C 8 dxz Ryd( 4d) 0.00003 3.01152 + 253 C 8 dyz Ryd( 3d) 0.00111 1.88166 + 254 C 8 dyz Ryd( 4d) 0.00012 3.55404 + 255 C 8 dx2y2 Ryd( 3d) 0.00020 2.04639 + 256 C 8 dx2y2 Ryd( 4d) 0.00037 3.54347 + 257 C 8 dz2 Ryd( 3d) 0.00187 2.52093 + 258 C 8 dz2 Ryd( 4d) 0.00004 3.69055 + 259 C 8 f(0) Ryd( 4f) 0.00002 3.45487 + 260 C 8 f(c1) Ryd( 4f) 0.00001 3.44753 + 261 C 8 f(s1) Ryd( 4f) 0.00045 4.04299 + 262 C 8 f(c2) Ryd( 4f) 0.00003 3.60478 + 263 C 8 f(s2) Ryd( 4f) 0.00001 3.52921 + 264 C 8 f(c3) Ryd( 4f) 0.00004 3.90701 + 265 C 8 f(s3) Ryd( 4f) 0.00027 3.79257 + + 266 C 9 s Cor( 1s) 1.99999 -10.29979 + 267 C 9 s Val( 2s) 0.90990 -0.09446 + 268 C 9 s Ryd( 4s) 0.00088 2.07152 + 269 C 9 s Ryd( 3s) 0.00010 1.58537 + 270 C 9 s Ryd( 5s) 0.00000 19.72769 + 271 C 9 px Val( 2p) 1.04840 -0.01062 + 272 C 9 px Ryd( 3p) 0.00292 1.42327 + 273 C 9 px Ryd( 4p) 0.00026 2.26882 + 274 C 9 py Val( 2p) 1.02824 -0.01756 + 275 C 9 py Ryd( 3p) 0.00330 1.25509 + 276 C 9 py Ryd( 4p) 0.00013 1.99989 + 277 C 9 pz Val( 2p) 0.98606 -0.10720 + 278 C 9 pz Ryd( 3p) 0.00170 0.76523 + 279 C 9 pz Ryd( 4p) 0.00018 1.42034 + 280 C 9 dxy Ryd( 3d) 0.00055 3.18336 + 281 C 9 dxy Ryd( 4d) 0.00066 4.24978 + 282 C 9 dxz Ryd( 3d) 0.00027 2.02193 + 283 C 9 dxz Ryd( 4d) 0.00030 3.17345 + 284 C 9 dyz Ryd( 3d) 0.00039 1.98706 + 285 C 9 dyz Ryd( 4d) 0.00011 3.10001 + 286 C 9 dx2y2 Ryd( 3d) 0.00098 3.34006 + 287 C 9 dx2y2 Ryd( 4d) 0.00043 4.31122 + 288 C 9 dz2 Ryd( 3d) 0.00096 3.37020 + 289 C 9 dz2 Ryd( 4d) 0.00004 3.68752 + 290 C 9 f(0) Ryd( 4f) 0.00047 3.35002 + 291 C 9 f(c1) Ryd( 4f) 0.00057 3.46936 + 292 C 9 f(s1) Ryd( 4f) 0.00036 3.41559 + 293 C 9 f(c2) Ryd( 4f) 0.00003 3.38660 + 294 C 9 f(s2) Ryd( 4f) 0.00005 3.41796 + 295 C 9 f(c3) Ryd( 4f) 0.00028 3.99492 + 296 C 9 f(s3) Ryd( 4f) 0.00047 4.00817 + + 297 C 10 s Cor( 1s) 1.99999 -10.29321 + 298 C 10 s Val( 2s) 0.96702 -0.12092 + 299 C 10 s Ryd( 3s) 0.00092 1.64717 + 300 C 10 s Ryd( 4s) 0.00004 1.76795 + 301 C 10 s Ryd( 5s) 0.00000 20.66948 + 302 C 10 px Val( 2p) 1.05455 -0.02057 + 303 C 10 px Ryd( 3p) 0.00292 1.07496 + 304 C 10 px Ryd( 4p) 0.00011 1.99130 + 305 C 10 py Val( 2p) 1.16572 -0.05823 + 306 C 10 py Ryd( 3p) 0.00384 1.32086 + 307 C 10 py Ryd( 4p) 0.00013 1.94039 + 308 C 10 pz Val( 2p) 1.00045 -0.11455 + 309 C 10 pz Ryd( 3p) 0.00100 0.78546 + 310 C 10 pz Ryd( 4p) 0.00022 1.28101 + 311 C 10 dxy Ryd( 3d) 0.00129 2.69737 + 312 C 10 dxy Ryd( 4d) 0.00022 3.82274 + 313 C 10 dxz Ryd( 3d) 0.00024 1.94769 + 314 C 10 dxz Ryd( 4d) 0.00009 2.97146 + 315 C 10 dyz Ryd( 3d) 0.00032 1.74025 + 316 C 10 dyz Ryd( 4d) 0.00004 2.80853 + 317 C 10 dx2y2 Ryd( 3d) 0.00110 2.64356 + 318 C 10 dx2y2 Ryd( 4d) 0.00043 3.90308 + 319 C 10 dz2 Ryd( 3d) 0.00111 2.23203 + 320 C 10 dz2 Ryd( 4d) 0.00003 3.40215 + 321 C 10 f(0) Ryd( 4f) 0.00043 3.27293 + 322 C 10 f(c1) Ryd( 4f) 0.00034 3.51544 + 323 C 10 f(s1) Ryd( 4f) 0.00048 3.42688 + 324 C 10 f(c2) Ryd( 4f) 0.00002 3.33959 + 325 C 10 f(s2) Ryd( 4f) 0.00001 3.37042 + 326 C 10 f(c3) Ryd( 4f) 0.00034 3.96899 + 327 C 10 f(s3) Ryd( 4f) 0.00034 3.97068 + + 328 C 11 s Cor( 1s) 1.99999 -10.29202 + 329 C 11 s Val( 2s) 0.97705 -0.13467 + 330 C 11 s Ryd( 3s) 0.00077 1.55974 + 331 C 11 s Ryd( 4s) 0.00002 1.88927 + 332 C 11 s Ryd( 5s) 0.00000 20.26800 + 333 C 11 px Val( 2p) 1.15798 -0.05550 + 334 C 11 px Ryd( 3p) 0.00420 1.24424 + 335 C 11 px Ryd( 4p) 0.00011 2.04922 + 336 C 11 py Val( 2p) 1.05169 -0.02018 + 337 C 11 py Ryd( 3p) 0.00330 1.02789 + 338 C 11 py Ryd( 4p) 0.00011 1.99778 + 339 C 11 pz Val( 2p) 1.00203 -0.11429 + 340 C 11 pz Ryd( 3p) 0.00145 0.73539 + 341 C 11 pz Ryd( 4p) 0.00020 1.32073 + 342 C 11 dxy Ryd( 3d) 0.00140 2.58564 + 343 C 11 dxy Ryd( 4d) 0.00026 3.69478 + 344 C 11 dxz Ryd( 3d) 0.00033 1.75388 + 345 C 11 dxz Ryd( 4d) 0.00004 2.73978 + 346 C 11 dyz Ryd( 3d) 0.00022 1.94149 + 347 C 11 dyz Ryd( 4d) 0.00009 2.88462 + 348 C 11 dx2y2 Ryd( 3d) 0.00089 2.61887 + 349 C 11 dx2y2 Ryd( 4d) 0.00037 3.82643 + 350 C 11 dz2 Ryd( 3d) 0.00103 2.19090 + 351 C 11 dz2 Ryd( 4d) 0.00003 3.35045 + 352 C 11 f(0) Ryd( 4f) 0.00042 3.26853 + 353 C 11 f(c1) Ryd( 4f) 0.00046 3.41698 + 354 C 11 f(s1) Ryd( 4f) 0.00036 3.48528 + 355 C 11 f(c2) Ryd( 4f) 0.00002 3.33630 + 356 C 11 f(s2) Ryd( 4f) 0.00001 3.35760 + 357 C 11 f(c3) Ryd( 4f) 0.00034 3.94111 + 358 C 11 f(s3) Ryd( 4f) 0.00033 3.93195 + + 359 C 12 s Cor( 1s) 1.99999 -10.29176 + 360 C 12 s Val( 2s) 0.97612 -0.13311 + 361 C 12 s Ryd( 3s) 0.00078 1.53956 + 362 C 12 s Ryd( 4s) 0.00002 2.00973 + 363 C 12 s Ryd( 5s) 0.00000 20.54632 + 364 C 12 px Val( 2p) 1.10428 -0.03671 + 365 C 12 px Ryd( 3p) 0.00372 1.15123 + 366 C 12 px Ryd( 4p) 0.00013 2.02564 + 367 C 12 py Val( 2p) 1.10788 -0.03948 + 368 C 12 py Ryd( 3p) 0.00381 1.14169 + 369 C 12 py Ryd( 4p) 0.00008 2.00420 + 370 C 12 pz Val( 2p) 1.00276 -0.11405 + 371 C 12 pz Ryd( 3p) 0.00127 0.74338 + 372 C 12 pz Ryd( 4p) 0.00017 1.31134 + 373 C 12 dxy Ryd( 3d) 0.00067 2.61724 + 374 C 12 dxy Ryd( 4d) 0.00043 3.87594 + 375 C 12 dxz Ryd( 3d) 0.00032 1.85807 + 376 C 12 dxz Ryd( 4d) 0.00006 2.80302 + 377 C 12 dyz Ryd( 3d) 0.00024 1.85187 + 378 C 12 dyz Ryd( 4d) 0.00007 2.80461 + 379 C 12 dx2y2 Ryd( 3d) 0.00162 2.61492 + 380 C 12 dx2y2 Ryd( 4d) 0.00018 3.64055 + 381 C 12 dz2 Ryd( 3d) 0.00105 2.19779 + 382 C 12 dz2 Ryd( 4d) 0.00004 3.34039 + 383 C 12 f(0) Ryd( 4f) 0.00042 3.26677 + 384 C 12 f(c1) Ryd( 4f) 0.00040 3.46645 + 385 C 12 f(s1) Ryd( 4f) 0.00042 3.44187 + 386 C 12 f(c2) Ryd( 4f) 0.00000 3.36571 + 387 C 12 f(s2) Ryd( 4f) 0.00003 3.32542 + 388 C 12 f(c3) Ryd( 4f) 0.00033 3.93119 + 389 C 12 f(s3) Ryd( 4f) 0.00034 3.94647 + + 390 C 13 s Cor( 1s) 1.99999 -10.29380 + 391 C 13 s Val( 2s) 0.96396 -0.11739 + 392 C 13 s Ryd( 4s) 0.00093 1.70240 + 393 C 13 s Ryd( 3s) 0.00005 1.46844 + 394 C 13 s Ryd( 5s) 0.00000 20.38112 + 395 C 13 px Val( 2p) 1.05657 -0.02270 + 396 C 13 px Ryd( 3p) 0.00242 1.13615 + 397 C 13 px Ryd( 4p) 0.00013 1.91570 + 398 C 13 py Val( 2p) 1.15814 -0.05193 + 399 C 13 py Ryd( 3p) 0.00392 1.24446 + 400 C 13 py Ryd( 4p) 0.00016 1.95379 + 401 C 13 pz Val( 2p) 0.99942 -0.11420 + 402 C 13 pz Ryd( 3p) 0.00126 0.77094 + 403 C 13 pz Ryd( 4p) 0.00021 1.28739 + 404 C 13 dxy Ryd( 3d) 0.00150 2.71264 + 405 C 13 dxy Ryd( 4d) 0.00028 3.80561 + 406 C 13 dxz Ryd( 3d) 0.00020 1.93245 + 407 C 13 dxz Ryd( 4d) 0.00010 2.94684 + 408 C 13 dyz Ryd( 3d) 0.00034 1.78349 + 409 C 13 dyz Ryd( 4d) 0.00004 2.82703 + 410 C 13 dx2y2 Ryd( 3d) 0.00071 2.77642 + 411 C 13 dx2y2 Ryd( 4d) 0.00038 3.95635 + 412 C 13 dz2 Ryd( 3d) 0.00110 2.26680 + 413 C 13 dz2 Ryd( 4d) 0.00003 3.41171 + 414 C 13 f(0) Ryd( 4f) 0.00042 3.28825 + 415 C 13 f(c1) Ryd( 4f) 0.00034 3.51651 + 416 C 13 f(s1) Ryd( 4f) 0.00044 3.46124 + 417 C 13 f(c2) Ryd( 4f) 0.00002 3.36219 + 418 C 13 f(s2) Ryd( 4f) 0.00001 3.36666 + 419 C 13 f(c3) Ryd( 4f) 0.00032 4.00295 + 420 C 13 f(s3) Ryd( 4f) 0.00033 3.98921 + + 421 C 14 s Cor( 1s) 1.99999 -10.29868 + 422 C 14 s Val( 2s) 0.90153 -0.07679 + 423 C 14 s Ryd( 4s) 0.00088 2.23442 + 424 C 14 s Ryd( 3s) 0.00013 1.68525 + 425 C 14 s Ryd( 5s) 0.00000 19.84377 + 426 C 14 px Val( 2p) 1.04759 -0.01093 + 427 C 14 px Ryd( 3p) 0.00489 1.37205 + 428 C 14 px Ryd( 4p) 0.00027 2.35687 + 429 C 14 py Val( 2p) 1.07528 -0.02334 + 430 C 14 py Ryd( 3p) 0.00375 1.28121 + 431 C 14 py Ryd( 4p) 0.00020 2.11847 + 432 C 14 pz Val( 2p) 1.00643 -0.10899 + 433 C 14 pz Ryd( 3p) 0.00118 0.76256 + 434 C 14 pz Ryd( 4p) 0.00009 1.45829 + 435 C 14 dxy Ryd( 3d) 0.00073 3.63608 + 436 C 14 dxy Ryd( 4d) 0.00050 4.41212 + 437 C 14 dxz Ryd( 3d) 0.00041 2.09592 + 438 C 14 dxz Ryd( 4d) 0.00009 3.08279 + 439 C 14 dyz Ryd( 3d) 0.00035 2.10937 + 440 C 14 dyz Ryd( 4d) 0.00013 3.05161 + 441 C 14 dx2y2 Ryd( 3d) 0.00098 3.41122 + 442 C 14 dx2y2 Ryd( 4d) 0.00053 4.41203 + 443 C 14 dz2 Ryd( 3d) 0.00094 3.53512 + 444 C 14 dz2 Ryd( 4d) 0.00004 3.69968 + 445 C 14 f(0) Ryd( 4f) 0.00055 3.36431 + 446 C 14 f(c1) Ryd( 4f) 0.00050 3.46729 + 447 C 14 f(s1) Ryd( 4f) 0.00048 3.47237 + 448 C 14 f(c2) Ryd( 4f) 0.00002 3.44245 + 449 C 14 f(s2) Ryd( 4f) 0.00004 3.37582 + 450 C 14 f(c3) Ryd( 4f) 0.00048 4.01922 + 451 C 14 f(s3) Ryd( 4f) 0.00030 4.06479 + + 452 H 15 s Val( 1s) 0.77093 0.06282 + 453 H 15 s Ryd( 2s) 0.00054 0.61080 + 454 H 15 s Ryd( 3s) 0.00010 2.14510 + 455 H 15 px Ryd( 2p) 0.00031 2.72917 + 456 H 15 py Ryd( 2p) 0.00040 2.83524 + 457 H 15 pz Ryd( 2p) 0.00012 2.20644 + + 458 H 16 s Val( 1s) 0.78175 0.05916 + 459 H 16 s Ryd( 2s) 0.00048 0.77955 + 460 H 16 s Ryd( 3s) 0.00010 2.02440 + 461 H 16 px Ryd( 2p) 0.00014 2.66367 + 462 H 16 py Ryd( 2p) 0.00058 2.99048 + 463 H 16 pz Ryd( 2p) 0.00012 2.22002 + + 464 H 17 s Val( 1s) 0.77139 0.05838 + 465 H 17 s Ryd( 2s) 0.00075 0.68172 + 466 H 17 s Ryd( 3s) 0.00009 2.10734 + 467 H 17 px Ryd( 2p) 0.00017 2.66148 + 468 H 17 py Ryd( 2p) 0.00053 2.96374 + 469 H 17 pz Ryd( 2p) 0.00012 2.22332 + + 470 H 18 s Val( 1s) 0.76118 0.04194 + 471 H 18 s Ryd( 2s) 0.00054 1.00281 + 472 H 18 s Ryd( 3s) 0.00003 1.74077 + 473 H 18 px Ryd( 2p) 0.00014 2.46672 + 474 H 18 py Ryd( 2p) 0.00031 2.70180 + 475 H 18 pz Ryd( 2p) 0.00052 2.66018 + + 476 H 19 s Val( 1s) 0.76118 0.04194 + 477 H 19 s Ryd( 2s) 0.00054 1.00281 + 478 H 19 s Ryd( 3s) 0.00003 1.74077 + 479 H 19 px Ryd( 2p) 0.00014 2.46672 + 480 H 19 py Ryd( 2p) 0.00031 2.70180 + 481 H 19 pz Ryd( 2p) 0.00052 2.66018 + + 482 H 20 s Val( 1s) 0.78611 0.06134 + 483 H 20 s Ryd( 2s) 0.00045 0.74271 + 484 H 20 s Ryd( 3s) 0.00009 2.05576 + 485 H 20 px Ryd( 2p) 0.00009 2.64020 + 486 H 20 py Ryd( 2p) 0.00060 2.99155 + 487 H 20 pz Ryd( 2p) 0.00012 2.22330 + + 488 H 21 s Val( 1s) 0.78594 0.06597 + 489 H 21 s Ryd( 2s) 0.00026 0.61889 + 490 H 21 s Ryd( 3s) 0.00008 2.15957 + 491 H 21 px Ryd( 2p) 0.00062 2.96916 + 492 H 21 py Ryd( 2p) 0.00009 2.59535 + 493 H 21 pz Ryd( 2p) 0.00011 2.20512 + + 494 H 22 s Val( 1s) 0.78568 0.06615 + 495 H 22 s Ryd( 2s) 0.00026 0.61157 + 496 H 22 s Ryd( 3s) 0.00008 2.16628 + 497 H 22 px Ryd( 2p) 0.00036 2.78711 + 498 H 22 py Ryd( 2p) 0.00035 2.77997 + 499 H 22 pz Ryd( 2p) 0.00011 2.20562 + + 500 H 23 s Val( 1s) 0.78650 0.06161 + 501 H 23 s Ryd( 2s) 0.00051 0.74421 + 502 H 23 s Ryd( 3s) 0.00010 2.07403 + 503 H 23 px Ryd( 2p) 0.00009 2.63046 + 504 H 23 py Ryd( 2p) 0.00062 3.02469 + 505 H 23 pz Ryd( 2p) 0.00013 2.22386 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.05069 27.99995 6.93702 0.01234 34.94931 + C 2 -0.07854 1.99999 4.05333 0.02521 6.07854 + C 3 -0.23434 1.99999 4.21567 0.01868 6.23434 + C 4 -0.18034 1.99999 4.16514 0.01522 6.18034 + C 5 -0.04867 1.99999 4.03071 0.01798 6.04867 + C 6 0.02525 1.99999 3.95856 0.01621 5.97475 + C 7 -0.23069 1.99999 4.21209 0.01862 6.23069 + C 8 -0.45112 1.99999 4.44011 0.01103 6.45112 + C 9 0.01103 1.99999 3.97259 0.01639 5.98897 + C 10 -0.20375 1.99999 4.18774 0.01602 6.20375 + C 11 -0.20550 1.99999 4.18874 0.01676 6.20550 + C 12 -0.20763 1.99999 4.19105 0.01660 6.20763 + C 13 -0.19374 1.99999 4.17809 0.01566 6.19374 + C 14 -0.04927 1.99999 4.03083 0.01846 6.04927 + H 15 0.22760 0.00000 0.77093 0.00147 0.77240 + H 16 0.21684 0.00000 0.78175 0.00142 0.78316 + H 17 0.22695 0.00000 0.77139 0.00166 0.77305 + H 18 0.23730 0.00000 0.76118 0.00152 0.76270 + H 19 0.23730 0.00000 0.76118 0.00152 0.76270 + H 20 0.21254 0.00000 0.78611 0.00135 0.78746 + H 21 0.21289 0.00000 0.78594 0.00117 0.78711 + H 22 0.21315 0.00000 0.78568 0.00117 0.78685 + H 23 0.21206 0.00000 0.78650 0.00144 0.78794 + ==================================================================== + * Total * 0.00000 53.99979 67.75230 0.24791 122.00000 + + Natural Population + --------------------------------------------------------- + Core 53.99979 ( 99.9996% of 54) + Valence 67.75230 ( 99.6357% of 68) + Natural Minimal Basis 121.75209 ( 99.7968% of 122) + Natural Rydberg Basis 0.24791 ( 0.2032% of 122) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.08) + C 2 [core]2s( 0.98)2p( 3.08)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.20)3p( 0.01) + C 5 [core]2s( 0.90)2p( 3.13)3p( 0.01) + C 6 [core]2s( 0.91)2p( 3.05)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.24)3p( 0.01)3d( 0.01) + C 8 [core]2s( 1.05)2p( 3.40) + C 9 [core]2s( 0.91)2p( 3.06)3p( 0.01) + C 10 [core]2s( 0.97)2p( 3.22)3p( 0.01) + C 11 [core]2s( 0.98)2p( 3.21)3p( 0.01) + C 12 [core]2s( 0.98)2p( 3.21)3p( 0.01) + C 13 [core]2s( 0.96)2p( 3.21)3p( 0.01) + C 14 [core]2s( 0.90)2p( 3.13)3p( 0.01) + H 15 1s( 0.77) + H 16 1s( 0.78) + H 17 1s( 0.77) + H 18 1s( 0.76) + H 19 1s( 0.76) + H 20 1s( 0.79) + H 21 1s( 0.79) + H 22 1s( 0.79) + H 23 1s( 0.79) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0426 0.0422 0.0167 0.0126 0.0160 0.0430 0.0015 0.0016 + 2. C 1.0426 0.0000 1.4042 0.0110 0.0900 0.0117 1.4049 0.0093 0.0090 + 3. C 0.0422 1.4042 0.0000 1.4421 0.0088 0.1016 0.0112 0.0019 0.0004 + 4. C 0.0167 0.0110 1.4421 0.0000 1.3852 0.0088 0.1081 0.0086 0.0222 + 5. C 0.0126 0.0900 0.0088 1.3852 0.0000 1.3428 0.0083 0.0078 0.0082 + 6. C 0.0160 0.0117 0.1016 0.0088 1.3428 0.0000 1.4214 1.0214 0.0181 + 7. C 0.0430 1.4049 0.0112 0.1081 0.0083 1.4214 0.0000 0.0067 0.0071 + 8. C 0.0015 0.0093 0.0019 0.0086 0.0078 1.0214 0.0067 0.0000 1.0208 + 9. C 0.0016 0.0090 0.0004 0.0222 0.0082 0.0181 0.0071 1.0208 0.0000 + 10. C 0.0001 0.0006 0.0004 0.0003 0.0089 0.0069 0.0002 0.0066 1.4272 + 11. C 0.0011 0.0069 0.0003 0.0095 0.0012 0.0095 0.0007 0.0099 0.0097 + 12. C 0.0000 0.0003 0.0002 0.0006 0.0099 0.0005 0.0005 0.0018 0.1024 + 13. C 0.0014 0.0084 0.0005 0.0132 0.0074 0.0215 0.0003 0.0086 0.0089 + 14. C 0.0008 0.0013 0.0097 0.0077 1.0684 0.0083 0.0090 0.0074 1.3451 + 15. H 0.0042 0.0024 0.9164 0.0031 0.0083 0.0009 0.0098 0.0004 0.0003 + 16. H 0.0010 0.0083 0.0028 0.9207 0.0029 0.0107 0.0005 0.0004 0.0004 + 17. H 0.0042 0.0026 0.0098 0.0007 0.0110 0.0033 0.9141 0.0024 0.0002 + 18. H 0.0000 0.0003 0.0037 0.0003 0.0109 0.0020 0.0060 0.8976 0.0019 + 19. H 0.0000 0.0003 0.0037 0.0003 0.0109 0.0020 0.0060 0.8976 0.0019 + 20. H 0.0000 0.0000 0.0000 0.0003 0.0002 0.0002 0.0000 0.0022 0.0027 + 21. H 0.0000 0.0000 0.0000 0.0000 0.0005 0.0002 0.0000 0.0004 0.0084 + 22. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0000 0.0004 0.0009 + 23. H 0.0000 0.0000 0.0000 0.0003 0.0018 0.0004 0.0000 0.0004 0.0106 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0011 0.0000 0.0014 0.0008 0.0042 0.0010 0.0042 0.0000 + 2. C 0.0006 0.0069 0.0003 0.0084 0.0013 0.0024 0.0083 0.0026 0.0003 + 3. C 0.0004 0.0003 0.0002 0.0005 0.0097 0.9164 0.0028 0.0098 0.0037 + 4. C 0.0003 0.0095 0.0006 0.0132 0.0077 0.0031 0.9207 0.0007 0.0003 + 5. C 0.0089 0.0012 0.0099 0.0074 1.0684 0.0083 0.0029 0.0110 0.0109 + 6. C 0.0069 0.0095 0.0005 0.0215 0.0083 0.0009 0.0107 0.0033 0.0020 + 7. C 0.0002 0.0007 0.0005 0.0003 0.0090 0.0098 0.0005 0.9141 0.0060 + 8. C 0.0066 0.0099 0.0018 0.0086 0.0074 0.0004 0.0004 0.0024 0.8976 + 9. C 1.4272 0.0097 0.1024 0.0089 1.3451 0.0003 0.0004 0.0002 0.0019 + 10. C 0.0000 1.4358 0.0084 0.1099 0.0089 0.0000 0.0000 0.0000 0.0061 + 11. C 1.4358 0.0000 1.4322 0.0087 0.0991 0.0000 0.0000 0.0000 0.0003 + 12. C 0.0084 1.4322 0.0000 1.4512 0.0095 0.0000 0.0000 0.0000 0.0037 + 13. C 0.1099 0.0087 1.4512 0.0000 1.3848 0.0000 0.0003 0.0003 0.0003 + 14. C 0.0089 0.0991 0.0095 1.3848 0.0000 0.0003 0.0018 0.0002 0.0108 + 15. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0030 0.0003 0.0000 + 16. H 0.0000 0.0000 0.0000 0.0003 0.0018 0.0030 0.0000 0.0006 0.0002 + 17. H 0.0000 0.0000 0.0000 0.0003 0.0002 0.0003 0.0006 0.0000 0.0001 + 18. H 0.0061 0.0003 0.0037 0.0003 0.0108 0.0000 0.0002 0.0001 0.0000 + 19. H 0.0061 0.0003 0.0037 0.0003 0.0108 0.0000 0.0002 0.0001 0.0005 + 20. H 0.9227 0.0029 0.0089 0.0006 0.0112 0.0000 0.0000 0.0000 0.0001 + 21. H 0.0025 0.9251 0.0026 0.0089 0.0008 0.0000 0.0000 0.0000 0.0000 + 22. H 0.0089 0.0026 0.9247 0.0025 0.0086 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0005 0.0090 0.0029 0.9231 0.0027 0.0000 0.0003 0.0000 0.0002 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. C 0.0003 0.0000 0.0000 0.0000 0.0000 + 3. C 0.0037 0.0000 0.0000 0.0000 0.0000 + 4. C 0.0003 0.0003 0.0000 0.0000 0.0003 + 5. C 0.0109 0.0002 0.0005 0.0003 0.0018 + 6. C 0.0020 0.0002 0.0002 0.0003 0.0004 + 7. C 0.0060 0.0000 0.0000 0.0000 0.0000 + 8. C 0.8976 0.0022 0.0004 0.0004 0.0004 + 9. C 0.0019 0.0027 0.0084 0.0009 0.0106 + 10. C 0.0061 0.9227 0.0025 0.0089 0.0005 + 11. C 0.0003 0.0029 0.9251 0.0026 0.0090 + 12. C 0.0037 0.0089 0.0026 0.9247 0.0029 + 13. C 0.0003 0.0006 0.0089 0.0025 0.9231 + 14. C 0.0108 0.0112 0.0008 0.0086 0.0027 + 15. H 0.0000 0.0000 0.0000 0.0000 0.0000 + 16. H 0.0002 0.0000 0.0000 0.0000 0.0003 + 17. H 0.0001 0.0000 0.0000 0.0000 0.0000 + 18. H 0.0005 0.0001 0.0000 0.0000 0.0002 + 19. H 0.0000 0.0001 0.0000 0.0000 0.0002 + 20. H 0.0001 0.0000 0.0029 0.0003 0.0007 + 21. H 0.0000 0.0029 0.0000 0.0029 0.0003 + 22. H 0.0000 0.0003 0.0029 0.0000 0.0029 + 23. H 0.0002 0.0007 0.0003 0.0029 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1892 + 2. C 4.0143 + 3. C 3.9600 + 4. C 3.9598 + 5. C 4.0062 + 6. C 4.0085 + 7. C 3.9579 + 8. C 3.9139 + 9. C 4.0079 + 10. C 3.9610 + 11. C 3.9648 + 12. C 3.9640 + 13. C 3.9611 + 14. C 4.0070 + 15. H 0.9495 + 16. H 0.9542 + 17. H 0.9501 + 18. H 0.9449 + 19. H 0.9449 + 20. H 0.9560 + 21. H 0.9555 + 22. H 0.9554 + 23. H 0.9563 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0211 0.2054 0.1293 0.1123 0.1265 0.2075 0.0385 0.0398 + 2. C 1.0211 0.0000 1.1850 0.1051 0.3000 0.1083 1.1853 0.0964 0.0947 + 3. C 0.2054 1.1850 0.0000 1.2009 0.0938 0.3187 0.1058 0.0432 0.0203 + 4. C 0.1293 0.1051 1.2009 0.0000 1.1769 0.0940 0.3289 0.0928 0.1489 + 5. C 0.1123 0.3000 0.0938 1.1769 0.0000 1.1588 0.0909 0.0882 0.0906 + 6. C 0.1265 0.1083 0.3187 0.0940 1.1588 0.0000 1.1922 1.0106 0.1346 + 7. C 0.2075 1.1853 0.1058 0.3289 0.0909 1.1922 0.0000 0.0816 0.0841 + 8. C 0.0385 0.0964 0.0432 0.0928 0.0882 1.0106 0.0816 0.0000 1.0104 + 9. C 0.0398 0.0947 0.0203 0.1489 0.0906 0.1346 0.0841 1.0104 0.0000 + 10. C 0.0117 0.0244 0.0211 0.0164 0.0943 0.0829 0.0136 0.0814 1.1947 + 11. C 0.0337 0.0829 0.0174 0.0977 0.0354 0.0976 0.0269 0.0994 0.0987 + 12. C 0.0053 0.0182 0.0136 0.0247 0.0993 0.0214 0.0221 0.0418 0.3199 + 13. C 0.0374 0.0917 0.0230 0.1148 0.0861 0.1466 0.0168 0.0925 0.0941 + 14. C 0.0275 0.0361 0.0986 0.0879 1.0336 0.0909 0.0946 0.0860 1.1598 + 15. H 0.0650 0.0495 0.9573 0.0553 0.0912 0.0304 0.0988 0.0204 0.0159 + 16. H 0.0320 0.0911 0.0530 0.9595 0.0536 0.1032 0.0231 0.0194 0.0210 + 17. H 0.0650 0.0514 0.0988 0.0258 0.1049 0.0579 0.9561 0.0485 0.0156 + 18. H 0.0068 0.0168 0.0608 0.0161 0.1044 0.0446 0.0777 0.9474 0.0431 + 19. H 0.0068 0.0168 0.0608 0.0161 0.1044 0.0446 0.0777 0.9474 0.0431 + 20. H 0.0020 0.0033 0.0048 0.0181 0.0143 0.0147 0.0039 0.0468 0.0520 + 21. H 0.0028 0.0046 0.0019 0.0056 0.0215 0.0143 0.0038 0.0199 0.0915 + 22. H 0.0006 0.0020 0.0032 0.0027 0.0172 0.0158 0.0037 0.0212 0.0292 + 23. H 0.0022 0.0044 0.0038 0.0180 0.0419 0.0207 0.0052 0.0189 0.1031 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0117 0.0337 0.0053 0.0374 0.0275 0.0650 0.0320 0.0650 0.0068 + 2. C 0.0244 0.0829 0.0182 0.0917 0.0361 0.0495 0.0911 0.0514 0.0168 + 3. C 0.0211 0.0174 0.0136 0.0230 0.0986 0.9573 0.0530 0.0988 0.0608 + 4. C 0.0164 0.0977 0.0247 0.1148 0.0879 0.0553 0.9595 0.0258 0.0161 + 5. C 0.0943 0.0354 0.0993 0.0861 1.0336 0.0912 0.0536 0.1049 0.1044 + 6. C 0.0829 0.0976 0.0214 0.1466 0.0909 0.0304 0.1032 0.0579 0.0446 + 7. C 0.0136 0.0269 0.0221 0.0168 0.0946 0.0988 0.0231 0.9561 0.0777 + 8. C 0.0814 0.0994 0.0418 0.0925 0.0860 0.0204 0.0194 0.0485 0.9474 + 9. C 1.1947 0.0987 0.3199 0.0941 1.1598 0.0159 0.0210 0.0156 0.0431 + 10. C 0.0000 1.1982 0.0918 0.3315 0.0941 0.0037 0.0054 0.0044 0.0778 + 11. C 1.1982 0.0000 1.1967 0.0930 0.3148 0.0019 0.0040 0.0039 0.0167 + 12. C 0.0918 1.1967 0.0000 1.2047 0.0976 0.0030 0.0036 0.0047 0.0608 + 13. C 0.3315 0.0930 1.2047 0.0000 1.1768 0.0029 0.0179 0.0180 0.0186 + 14. C 0.0941 0.3148 0.0976 1.1768 0.0000 0.0163 0.0420 0.0135 0.1038 + 15. H 0.0037 0.0019 0.0030 0.0029 0.0163 0.0000 0.0549 0.0170 0.0031 + 16. H 0.0054 0.0040 0.0036 0.0179 0.0420 0.0549 0.0000 0.0255 0.0127 + 17. H 0.0044 0.0039 0.0047 0.0180 0.0135 0.0170 0.0255 0.0000 0.0092 + 18. H 0.0778 0.0167 0.0608 0.0186 0.1038 0.0031 0.0127 0.0092 0.0000 + 19. H 0.0778 0.0167 0.0608 0.0186 0.1038 0.0031 0.0127 0.0092 0.0232 + 20. H 0.9606 0.0535 0.0944 0.0235 0.1058 0.0048 0.0059 0.0021 0.0089 + 21. H 0.0498 0.9618 0.0510 0.0942 0.0287 0.0005 0.0008 0.0016 0.0008 + 22. H 0.0944 0.0512 0.9616 0.0501 0.0929 0.0010 0.0047 0.0049 0.0031 + 23. H 0.0232 0.0947 0.0539 0.9608 0.0522 0.0047 0.0173 0.0058 0.0126 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0068 0.0020 0.0028 0.0006 0.0022 + 2. C 0.0168 0.0033 0.0046 0.0020 0.0044 + 3. C 0.0608 0.0048 0.0019 0.0032 0.0038 + 4. C 0.0161 0.0181 0.0056 0.0027 0.0180 + 5. C 0.1044 0.0143 0.0215 0.0172 0.0419 + 6. C 0.0446 0.0147 0.0143 0.0158 0.0207 + 7. C 0.0777 0.0039 0.0038 0.0037 0.0052 + 8. C 0.9474 0.0468 0.0199 0.0212 0.0189 + 9. C 0.0431 0.0520 0.0915 0.0292 0.1031 + 10. C 0.0778 0.9606 0.0498 0.0944 0.0232 + 11. C 0.0167 0.0535 0.9618 0.0512 0.0947 + 12. C 0.0608 0.0944 0.0510 0.9616 0.0539 + 13. C 0.0186 0.0235 0.0942 0.0501 0.9608 + 14. C 0.1038 0.1058 0.0287 0.0929 0.0522 + 15. H 0.0031 0.0048 0.0005 0.0010 0.0047 + 16. H 0.0127 0.0059 0.0008 0.0047 0.0173 + 17. H 0.0092 0.0021 0.0016 0.0049 0.0058 + 18. H 0.0232 0.0089 0.0008 0.0031 0.0126 + 19. H 0.0000 0.0089 0.0008 0.0031 0.0126 + 20. H 0.0089 0.0000 0.0538 0.0162 0.0261 + 21. H 0.0008 0.0538 0.0000 0.0542 0.0163 + 22. H 0.0031 0.0162 0.0542 0.0000 0.0538 + 23. H 0.0126 0.0261 0.0163 0.0538 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 115.45085 6.54915 27 25 0 9 6 6 + 2 2 1.68 116.05846 5.94154 27 26 0 8 5 6 + 3 2 1.67 117.39843 4.60157 27 28 0 6 3 6 + 4 2 1.66 118.06046 3.93954 27 29 0 5 2 6 + 5 2 1.65 118.06046 3.93954 27 29 0 5 2 6 + 6 2 1.63 119.26755 2.73245 27 31 0 3 0 6 + 7 2 1.61 119.27017 2.72983 27 31 0 3 0 6 + 8 2 1.60 119.27017 2.72983 27 31 0 3 0 6 + 9 2 1.61 119.27017 2.72983 27 31 0 3 0 6 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 53.99979 (100.000% of 54) + Valence Lewis 65.27038 ( 95.986% of 68) + ================== ============================= + Total Lewis 119.27017 ( 97.762% of 122) + ----------------------------------------------------- + Valence non-Lewis 2.58986 ( 2.123% of 122) + Rydberg non-Lewis 0.13997 ( 0.115% of 122) + ================== ============================= + Total non-Lewis 2.72983 ( 2.238% of 122) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 19. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) C 12 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 + 26. (1.99999) CR ( 1) C 13 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 + 27. (1.99999) CR ( 1) C 14 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 + 28. (1.99179) LP ( 1)Br 1 s( 86.19%)p 0.16( 13.80%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9283 -0.0066 + 0.0000 0.0000 0.0000 -0.3682 -0.0081 + 0.0000 0.0000 0.0000 -0.0492 -0.0011 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0024 -0.0005 0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0089 + 0.0020 0.0002 0.0000 0.0040 0.0004 + -0.0002 0.0000 0.0016 0.0002 0.0000 + 0.0000 -0.0023 -0.0010 + 29. (1.97284) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0009 -0.0003 + 0.0000 0.0000 0.0000 0.1347 -0.0017 + -0.0002 0.0000 0.0000 -0.9908 0.0123 + 0.0007 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0083 0.0009 0.0006 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0022 + 0.0004 -0.0002 0.0000 -0.0001 0.0000 + 0.0000 0.0000 -0.0003 0.0018 0.0000 + 0.0000 0.0021 -0.0049 + 30. (1.94324) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 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 0.0000 + 0.0000 0.0000 0.0000 0.9998 -0.0128 + -0.0011 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0101 -0.0005 -0.0006 0.0000 + 0.0012 -0.0002 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0042 0.0000 0.0000 0.0049 + 0.0014 0.0000 0.0000 + 31. (1.98367) BD ( 1)Br 1- C 2 + ( 51.53%) 0.7178*Br 1 s( 13.90%)p 6.18( 85.86%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3715 0.0313 + 0.0000 0.0000 0.0000 0.9170 0.0459 + 0.0035 0.0000 0.0000 0.1250 0.0063 + 0.0004 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0111 -0.0010 0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0399 + 0.0039 0.0018 0.0000 -0.0226 0.0028 + -0.0009 0.0000 -0.0077 -0.0010 0.0000 + 0.0000 0.0090 0.0039 + ( 48.47%) 0.6962* C 2 s( 22.60%)p 3.41( 76.97%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4748 0.0210 0.0106 0.0000 + -0.8687 -0.0211 0.0299 -0.1170 -0.0040 + 0.0034 0.0000 0.0000 0.0000 0.0116 + 0.0005 0.0000 0.0000 0.0000 0.0000 + 0.0428 0.0022 -0.0376 0.0092 0.0000 + 0.0225 0.0031 0.0000 0.0000 -0.0167 + -0.0070 + 32. (1.98405) BD ( 1) C 2- C 3 + ( 50.20%) 0.7085* C 2 s( 38.64%)p 1.58( 61.22%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6215 -0.0094 -0.0051 -0.0001 + 0.2397 0.0074 0.0009 0.7445 -0.0209 + 0.0061 0.0000 0.0000 0.0000 0.0177 + -0.0060 0.0000 0.0000 0.0000 0.0000 + -0.0111 0.0093 -0.0176 -0.0029 0.0000 + -0.0052 -0.0160 0.0000 0.0000 -0.0125 + -0.0090 + ( 49.80%) 0.7057* C 3 s( 35.59%)p 1.80( 64.19%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5965 -0.0053 -0.0045 -0.0001 + -0.3248 0.0280 -0.0039 -0.7318 0.0035 + 0.0019 0.0000 0.0000 0.0000 0.0139 + -0.0054 0.0000 0.0000 0.0000 0.0000 + -0.0298 -0.0023 -0.0231 -0.0010 0.0000 + 0.0054 0.0157 0.0000 0.0000 0.0161 + 0.0052 + 33. (1.68399) BD ( 2) C 2- C 3 + ( 52.77%) 0.7265* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0027 0.0164 0.0000 + 0.0000 -0.0039 0.0115 0.0057 0.0069 + 0.0000 0.0000 0.0000 0.0000 -0.0244 + 0.0000 0.0000 0.0013 -0.0005 0.0000 + 0.0000 + ( 47.23%) 0.6872* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0017 0.0100 0.0000 + 0.0000 0.0057 0.0027 -0.0162 0.0058 + 0.0000 0.0000 0.0000 0.0000 -0.0214 + 0.0000 0.0000 0.0008 0.0025 0.0000 + 0.0000 + 34. (1.98199) BD ( 1) C 2- C 7 + ( 49.86%) 0.7061* C 2 s( 38.54%)p 1.59( 61.32%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6208 -0.0083 -0.0030 -0.0001 + 0.4278 0.0013 0.0010 -0.6555 0.0229 + -0.0029 0.0000 0.0000 0.0000 -0.0194 + 0.0105 0.0000 0.0000 0.0000 0.0000 + -0.0016 0.0050 -0.0182 -0.0028 0.0000 + -0.0091 0.0135 0.0000 0.0000 -0.0145 + -0.0032 + ( 50.14%) 0.7081* C 7 s( 35.60%)p 1.80( 64.18%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5966 -0.0092 -0.0031 -0.0002 + -0.5133 0.0261 -0.0043 0.6144 0.0080 + -0.0022 0.0000 0.0000 0.0000 -0.0258 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0198 -0.0050 -0.0239 -0.0014 0.0000 + 0.0092 -0.0138 0.0000 0.0000 0.0143 + 0.0085 + 35. (1.97471) BD ( 1) C 3- C 4 + ( 50.16%) 0.7083* C 3 s( 36.07%)p 1.77( 63.73%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6004 -0.0118 0.0015 -0.0002 + 0.7852 -0.0144 -0.0049 0.1400 -0.0288 + 0.0040 0.0000 0.0000 0.0000 0.0005 + -0.0037 0.0000 0.0000 0.0000 0.0000 + 0.0315 -0.0006 -0.0240 -0.0025 0.0000 + -0.0158 -0.0015 0.0000 0.0000 0.0123 + 0.0092 + ( 49.84%) 0.7060* C 4 s( 35.85%)p 1.78( 63.98%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5987 -0.0102 -0.0009 -0.0002 + -0.7943 0.0202 -0.0011 -0.0887 -0.0227 + 0.0041 0.0000 0.0000 0.0000 0.0159 + 0.0034 0.0000 0.0000 0.0000 0.0000 + 0.0215 -0.0041 -0.0216 -0.0031 0.0000 + 0.0148 0.0028 0.0000 0.0000 -0.0145 + -0.0028 + 36. (1.97904) BD ( 1) C 3- H 15 + ( 61.42%) 0.7837* C 3 s( 28.19%)p 2.54( 71.71%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5308 0.0131 0.0031 0.0002 + -0.5242 -0.0146 0.0047 0.6648 0.0104 + -0.0043 0.0000 0.0000 0.0000 -0.0193 + 0.0050 0.0000 0.0000 0.0000 0.0000 + -0.0048 0.0004 -0.0117 0.0001 0.0000 + 0.0108 -0.0133 0.0000 0.0000 0.0097 + 0.0049 + ( 38.58%) 0.6211* H 15 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 0.0183 -0.0217 + 0.0000 + 37. (1.98026) BD ( 1) C 4- C 5 + ( 48.81%) 0.6987* C 4 s( 35.74%)p 1.79( 64.08%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5979 -0.0031 -0.0015 0.0000 + 0.5180 -0.0245 -0.0015 -0.6098 0.0027 + 0.0043 0.0000 0.0000 0.0000 -0.0264 + 0.0020 0.0000 0.0000 0.0000 0.0000 + -0.0107 -0.0016 -0.0224 -0.0028 0.0000 + -0.0083 0.0115 0.0000 0.0000 -0.0109 + -0.0098 + ( 51.19%) 0.7155* C 5 s( 36.15%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6011 -0.0125 0.0009 0.0000 + -0.4494 -0.0108 0.0036 0.6596 -0.0119 + 0.0009 0.0000 0.0000 0.0000 -0.0208 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0033 0.0038 -0.0145 -0.0006 0.0000 + 0.0117 -0.0136 0.0000 0.0000 0.0169 + 0.0054 + 38. (1.63073) BD ( 2) C 4- C 5 + ( 49.59%) 0.7042* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0098 0.0092 0.0000 + 0.0000 0.0005 -0.0021 -0.0175 0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0197 + 0.0000 0.0000 0.0019 -0.0016 0.0000 + 0.0000 + ( 50.41%) 0.7100* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 -0.0002 0.0044 0.0000 + 0.0000 -0.0117 0.0033 -0.0009 -0.0083 + 0.0000 0.0000 0.0000 0.0000 -0.0233 + 0.0000 0.0000 -0.0003 -0.0041 0.0000 + 0.0000 + 39. (1.97901) BD ( 1) C 4- H 16 + ( 60.88%) 0.7802* C 4 s( 28.26%)p 2.54( 71.65%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5315 0.0104 0.0023 0.0002 + 0.3127 0.0079 -0.0037 0.7865 0.0126 + -0.0059 0.0000 0.0000 0.0000 0.0128 + -0.0035 0.0000 0.0000 0.0000 0.0000 + -0.0116 0.0050 -0.0113 0.0000 0.0000 + -0.0061 -0.0152 0.0000 0.0000 -0.0095 + -0.0046 + ( 39.12%) 0.6255* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0103 -0.0266 + 0.0000 + 40. (1.97085) BD ( 1) C 5- C 6 + ( 50.37%) 0.7097* C 5 s( 31.97%)p 2.12( 67.87%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5654 0.0084 -0.0005 0.0002 + -0.3430 0.0006 -0.0037 -0.7490 -0.0005 + -0.0008 0.0000 0.0000 0.0000 0.0164 + -0.0034 0.0000 0.0000 0.0000 0.0000 + -0.0158 0.0025 -0.0240 -0.0053 0.0000 + 0.0062 0.0163 0.0000 0.0000 0.0111 + 0.0057 + ( 49.63%) 0.7045* C 6 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5717 0.0094 -0.0009 0.0002 + 0.2829 0.0006 -0.0031 0.7691 -0.0067 + 0.0004 0.0000 0.0000 0.0000 0.0131 + 0.0040 0.0000 0.0000 0.0000 0.0000 + -0.0165 0.0049 -0.0234 -0.0038 0.0000 + -0.0064 -0.0149 0.0000 0.0000 -0.0129 + -0.0029 + 41. (1.97257) BD ( 1) C 5- C 14 + ( 50.19%) 0.7084* C 5 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5631 0.0031 0.0005 -0.0002 + 0.8240 0.0097 -0.0062 0.0479 -0.0151 + 0.0059 0.0000 0.0000 0.0000 -0.0031 + -0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0196 -0.0044 -0.0158 -0.0020 0.0000 + -0.0168 0.0018 0.0000 0.0000 0.0134 + -0.0012 + ( 49.81%) 0.7058* C 14 s( 31.38%)p 2.18( 68.50%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5602 0.0027 0.0009 -0.0002 + -0.8137 -0.0106 0.0076 0.1499 -0.0139 + 0.0050 0.0000 0.0000 0.0000 -0.0019 + 0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0198 -0.0038 -0.0159 -0.0020 0.0000 + 0.0167 -0.0003 0.0000 0.0000 -0.0127 + 0.0037 + 42. (1.97486) BD ( 1) C 6- C 7 + ( 50.42%) 0.7101* C 6 s( 36.57%)p 1.73( 63.31%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6046 -0.0105 -0.0027 0.0001 + -0.7786 0.0018 0.0013 -0.1628 0.0194 + -0.0043 0.0000 0.0000 0.0000 0.0015 + 0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0201 -0.0049 -0.0128 0.0012 0.0000 + 0.0166 0.0017 0.0000 0.0000 -0.0143 + -0.0095 + ( 49.58%) 0.7041* C 7 s( 35.96%)p 1.77( 63.81%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5996 -0.0057 -0.0014 -0.0001 + 0.7942 -0.0156 -0.0025 0.0821 0.0181 + -0.0037 0.0000 0.0000 0.0000 0.0157 + 0.0018 0.0000 0.0000 0.0000 0.0000 + 0.0300 -0.0019 -0.0243 -0.0013 0.0000 + -0.0154 -0.0030 0.0000 0.0000 0.0156 + 0.0027 + 43. (1.65255) BD ( 2) C 6- C 7 + ( 49.09%) 0.7006* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0066 -0.0085 0.0000 + 0.0000 -0.0106 0.0088 0.0109 0.0037 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0029 0.0019 0.0000 + 0.0000 + ( 50.91%) 0.7135* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0078 0.0115 0.0000 + 0.0000 0.0125 -0.0044 0.0157 0.0001 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0016 -0.0022 0.0000 + 0.0000 + 44. (1.97738) BD ( 1) C 6- C 8 + ( 49.62%) 0.7044* C 6 s( 30.57%)p 2.27( 69.31%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5529 0.0003 0.0042 -0.0003 + 0.5588 0.0173 -0.0123 -0.6167 0.0069 + 0.0005 0.0000 0.0000 0.0000 -0.0169 + -0.0072 0.0000 0.0000 0.0000 0.0000 + 0.0060 0.0044 -0.0164 -0.0019 0.0000 + -0.0141 0.0112 0.0000 0.0000 -0.0074 + -0.0106 + ( 50.38%) 0.7098* C 8 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5227 -0.0069 -0.0005 -0.0001 + -0.6759 -0.0103 -0.0004 0.5181 -0.0076 + 0.0030 0.0000 0.0000 0.0000 0.0239 + -0.0025 0.0000 0.0000 0.0000 0.0000 + -0.0014 0.0040 -0.0229 0.0034 0.0000 + 0.0009 -0.0112 0.0000 0.0000 0.0021 + 0.0078 + 45. (1.97884) BD ( 1) C 7- H 17 + ( 61.45%) 0.7839* C 7 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5315 0.0111 0.0046 0.0002 + -0.3202 -0.0079 0.0025 -0.7833 -0.0136 + 0.0084 0.0000 0.0000 0.0000 0.0114 + -0.0054 0.0000 0.0000 0.0000 0.0000 + -0.0141 0.0036 -0.0127 -0.0002 0.0000 + 0.0066 0.0159 0.0000 0.0000 0.0106 + 0.0040 + ( 38.55%) 0.6209* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0009 0.0115 0.0254 + 0.0000 + 46. (1.97804) BD ( 1) C 8- C 9 + ( 50.70%) 0.7121* C 8 s( 27.53%)p 2.63( 72.34%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5247 -0.0067 -0.0007 0.0000 + 0.7346 0.0087 0.0006 0.4285 -0.0092 + 0.0032 0.0000 0.0000 0.0000 -0.0235 + 0.0013 0.0000 0.0000 0.0000 0.0000 + 0.0041 0.0044 -0.0229 0.0035 0.0000 + -0.0024 -0.0111 0.0000 0.0000 0.0009 + 0.0081 + ( 49.30%) 0.7021* C 9 s( 30.47%)p 2.28( 69.41%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5520 0.0002 0.0045 -0.0003 + -0.6326 -0.0162 -0.0129 -0.5416 0.0095 + -0.0014 0.0000 0.0000 0.0000 -0.0155 + 0.0076 0.0000 0.0000 0.0000 0.0000 + 0.0105 0.0028 -0.0161 -0.0020 0.0000 + 0.0155 0.0093 0.0000 0.0000 0.0032 + -0.0125 + 47. (1.96240) BD ( 1) C 8- H 18 + ( 61.64%) 0.7851* C 8 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4747 0.0060 0.0005 0.0000 + -0.0339 0.0002 0.0000 -0.5225 -0.0004 + 0.0034 0.7068 -0.0055 -0.0003 -0.0008 + 0.0004 -0.0017 0.0001 -0.0199 0.0031 + -0.0056 -0.0030 0.0174 -0.0013 -0.0024 + -0.0006 -0.0092 -0.0023 0.0003 0.0013 + 0.0067 + ( 38.36%) 0.6194* H 18 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0024 0.0000 0.0011 0.0182 + -0.0250 + 48. (1.96240) BD ( 1) C 8- H 19 + ( 61.64%) 0.7851* C 8 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4747 0.0060 0.0005 0.0000 + -0.0339 0.0002 0.0000 -0.5225 -0.0004 + 0.0034 -0.7068 0.0055 0.0003 -0.0008 + 0.0004 0.0017 -0.0001 0.0199 -0.0031 + -0.0056 -0.0030 0.0174 -0.0013 0.0024 + -0.0006 -0.0092 0.0023 -0.0003 0.0013 + 0.0067 + ( 38.36%) 0.6194* H 19 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0024 0.0000 0.0011 0.0182 + 0.0250 + 49. (1.98218) BD ( 1) C 9- C 10 + ( 50.94%) 0.7138* C 9 s( 36.80%)p 1.71( 63.07%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6065 -0.0111 -0.0030 0.0001 + 0.7508 0.0017 0.0016 -0.2581 0.0196 + -0.0040 0.0000 0.0000 0.0000 0.0076 + -0.0052 0.0000 0.0000 0.0000 0.0000 + 0.0200 -0.0028 -0.0139 -0.0001 0.0000 + -0.0167 0.0038 0.0000 0.0000 0.0099 + -0.0144 + ( 49.06%) 0.7004* C 10 s( 35.79%)p 1.79( 64.02%)d 0.00( 0.15%) + f 0.00( 0.05%) + 0.0000 0.5983 -0.0022 -0.0022 0.0000 + -0.7802 0.0225 0.0044 0.1754 0.0151 + -0.0030 0.0000 0.0000 0.0000 -0.0188 + -0.0013 0.0000 0.0000 0.0000 0.0000 + 0.0234 -0.0024 -0.0233 -0.0026 0.0000 + 0.0140 -0.0045 0.0000 0.0000 -0.0134 + 0.0078 + 50. (1.97087) BD ( 1) C 9- C 14 + ( 49.52%) 0.7037* C 9 s( 32.56%)p 2.07( 67.30%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5705 0.0102 -0.0007 0.0002 + -0.1860 -0.0009 -0.0040 0.7989 -0.0075 + -0.0002 0.0000 0.0000 0.0000 0.0094 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0190 0.0056 -0.0232 -0.0041 0.0000 + 0.0044 -0.0156 0.0000 0.0000 0.0109 + -0.0074 + ( 50.48%) 0.7105* C 14 s( 32.13%)p 2.11( 67.71%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5668 0.0085 -0.0004 0.0002 + 0.2458 -0.0011 0.0045 -0.7853 -0.0016 + -0.0011 0.0000 0.0000 0.0000 -0.0112 + 0.0029 0.0000 0.0000 0.0000 0.0000 + -0.0197 0.0031 -0.0237 -0.0050 0.0000 + -0.0040 0.0170 0.0000 0.0000 -0.0082 + 0.0097 + 51. (1.61221) BD ( 2) C 9- C 14 + ( 49.18%) 0.7013* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0052 -0.0082 0.0000 + 0.0000 0.0018 -0.0014 0.0190 -0.0018 + 0.0000 0.0000 0.0000 0.0000 -0.0216 + 0.0000 0.0000 0.0040 -0.0036 0.0000 + 0.0000 + ( 50.82%) 0.7129* C 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 -0.0024 -0.0051 0.0000 + 0.0000 0.0069 -0.0021 -0.0151 0.0002 + 0.0000 0.0000 0.0000 0.0000 -0.0231 + 0.0000 0.0000 0.0005 0.0051 0.0000 + 0.0000 + 52. (1.98150) BD ( 1) C 10- C 11 + ( 50.38%) 0.7098* C 10 s( 35.91%)p 1.78( 63.91%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5991 -0.0114 0.0002 -0.0002 + 0.5817 -0.0306 0.0025 0.5474 0.0068 + -0.0036 0.0000 0.0000 0.0000 0.0269 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0098 -0.0045 -0.0228 -0.0036 0.0000 + -0.0104 -0.0115 0.0000 0.0000 -0.0078 + 0.0130 + ( 49.62%) 0.7044* C 11 s( 35.86%)p 1.78( 63.96%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5988 -0.0078 0.0006 -0.0001 + -0.5411 -0.0027 0.0059 -0.5879 0.0344 + -0.0007 0.0000 0.0000 0.0000 0.0274 + -0.0020 0.0000 0.0000 0.0000 0.0000 + 0.0064 0.0037 -0.0229 -0.0034 0.0000 + 0.0109 0.0102 0.0000 0.0000 0.0128 + -0.0078 + 53. (1.66527) BD ( 2) C 10- C 11 + ( 49.94%) 0.7067* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0138 0.0115 0.0000 + 0.0000 0.0008 -0.0039 0.0163 -0.0037 + 0.0000 0.0000 0.0000 0.0000 -0.0205 + 0.0000 0.0000 0.0030 0.0001 0.0000 + 0.0000 + ( 50.06%) 0.7076* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0178 -0.0091 0.0000 + 0.0000 -0.0159 0.0036 -0.0028 0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0202 + 0.0000 0.0000 -0.0028 0.0013 0.0000 + 0.0000 + 54. (1.98030) BD ( 1) C 10- H 20 + ( 60.70%) 0.7791* C 10 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5305 0.0113 0.0020 0.0001 + 0.2227 0.0008 -0.0003 -0.8171 -0.0167 + 0.0072 0.0000 0.0000 0.0000 -0.0074 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0165 0.0046 -0.0104 0.0006 0.0000 + -0.0042 0.0161 0.0000 0.0000 -0.0080 + 0.0072 + ( 39.30%) 0.6269* H 20 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0075 0.0271 + 0.0000 + 55. (1.98374) BD ( 1) C 11- C 12 + ( 49.98%) 0.7069* C 11 s( 35.95%)p 1.78( 63.86%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5996 -0.0078 -0.0009 0.0001 + -0.1826 -0.0193 0.0047 0.7773 -0.0272 + 0.0007 0.0000 0.0000 0.0000 -0.0207 + -0.0026 0.0000 0.0000 0.0000 0.0000 + -0.0204 0.0031 -0.0223 -0.0031 0.0000 + 0.0044 -0.0148 0.0000 0.0000 0.0081 + -0.0131 + ( 50.02%) 0.7073* C 12 s( 35.91%)p 1.78( 63.90%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5992 -0.0078 -0.0012 0.0000 + 0.2282 -0.0300 0.0040 -0.7654 0.0134 + 0.0022 0.0000 0.0000 0.0000 -0.0072 + 0.0039 0.0000 0.0000 0.0000 0.0000 + -0.0284 -0.0009 -0.0222 -0.0032 0.0000 + -0.0036 0.0151 0.0000 0.0000 -0.0130 + 0.0082 + 56. (1.98050) BD ( 1) C 11- H 21 + ( 60.65%) 0.7788* C 11 s( 28.06%)p 2.56( 71.85%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5295 0.0133 0.0004 0.0000 + 0.8196 0.0168 -0.0047 -0.2156 -0.0048 + -0.0013 0.0000 0.0000 0.0000 -0.0101 + 0.0021 0.0000 0.0000 0.0000 0.0000 + 0.0171 -0.0040 -0.0087 0.0016 0.0000 + -0.0161 0.0043 0.0000 0.0000 0.0074 + -0.0071 + ( 39.35%) 0.6273* H 21 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0008 -0.0008 -0.0278 0.0073 + 0.0000 + 57. (1.98208) BD ( 1) C 12- C 13 + ( 49.63%) 0.7045* C 12 s( 35.93%)p 1.78( 63.89%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 0.5993 -0.0082 0.0011 -0.0001 + -0.7613 0.0148 0.0060 0.2412 -0.0315 + 0.0017 0.0000 0.0000 0.0000 -0.0088 + 0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0267 0.0001 -0.0233 -0.0038 0.0000 + 0.0145 -0.0034 0.0000 0.0000 -0.0077 + 0.0129 + ( 50.37%) 0.7097* C 13 s( 36.08%)p 1.77( 63.74%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.6005 -0.0114 -0.0007 -0.0001 + 0.7760 -0.0227 0.0019 -0.1851 -0.0215 + 0.0042 0.0000 0.0000 0.0000 -0.0212 + -0.0024 0.0000 0.0000 0.0000 0.0000 + 0.0181 -0.0042 -0.0230 -0.0039 0.0000 + -0.0145 0.0048 0.0000 0.0000 0.0127 + -0.0079 + 58. (1.67580) BD ( 2) C 12- C 13 + ( 50.13%) 0.7080* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0173 -0.0085 0.0000 + 0.0000 -0.0156 0.0044 -0.0054 -0.0009 + 0.0000 0.0000 0.0000 0.0000 -0.0205 + 0.0000 0.0000 -0.0001 -0.0032 0.0000 + 0.0000 + ( 49.87%) 0.7062* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0146 0.0109 0.0000 + 0.0000 0.0092 -0.0054 -0.0135 0.0010 + 0.0000 0.0000 0.0000 0.0000 -0.0202 + 0.0000 0.0000 0.0015 0.0022 0.0000 + 0.0000 + 59. (1.98040) BD ( 1) C 12- H 22 + ( 60.67%) 0.7789* C 12 s( 28.03%)p 2.56( 71.89%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5292 0.0136 0.0003 0.0001 + 0.6045 0.0127 -0.0028 0.5942 0.0127 + -0.0033 0.0000 0.0000 0.0000 0.0198 + -0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0002 -0.0003 -0.0088 0.0015 0.0000 + -0.0119 -0.0117 0.0000 0.0000 -0.0070 + 0.0075 + ( 39.33%) 0.6271* H 22 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0008 -0.0008 -0.0205 -0.0200 + 0.0000 + 60. (1.98024) BD ( 1) C 13- C 14 + ( 48.67%) 0.6976* C 13 s( 35.48%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5956 -0.0022 -0.0020 0.0000 + -0.5898 0.0254 0.0022 -0.5431 0.0005 + 0.0041 0.0000 0.0000 0.0000 0.0278 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0035 -0.0017 -0.0227 -0.0027 0.0000 + 0.0096 0.0104 0.0000 0.0000 0.0067 + -0.0129 + ( 51.33%) 0.7164* C 14 s( 36.32%)p 1.75( 63.55%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6025 -0.0123 0.0004 0.0000 + 0.5254 0.0090 -0.0031 0.5993 -0.0119 + 0.0011 0.0000 0.0000 0.0000 0.0207 + -0.0046 0.0000 0.0000 0.0000 0.0000 + 0.0013 0.0025 -0.0142 -0.0005 0.0000 + -0.0132 -0.0122 0.0000 0.0000 -0.0141 + 0.0111 + 61. (1.98006) BD ( 1) C 13- H 23 + ( 60.67%) 0.7789* C 13 s( 28.30%)p 2.53( 71.61%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5319 0.0108 0.0026 0.0001 + -0.2164 -0.0072 0.0037 0.8179 0.0129 + -0.0070 0.0000 0.0000 0.0000 -0.0102 + 0.0022 0.0000 0.0000 0.0000 0.0000 + -0.0143 0.0057 -0.0112 0.0002 0.0000 + 0.0043 -0.0157 0.0000 0.0000 0.0073 + -0.0078 + ( 39.33%) 0.6272* H 23 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0016 -0.0008 0.0069 -0.0275 + 0.0000 + ---------------- non-Lewis ---------------------------------------------------- + 62. (0.02932) BD*( 1)Br 1- C 2 + ( 48.47%) 0.6962*Br 1 s( 13.90%)p 6.18( 85.86%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3715 -0.0313 + 0.0000 0.0000 0.0000 -0.9170 -0.0459 + -0.0035 0.0000 0.0000 -0.1250 -0.0063 + -0.0004 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0111 0.0010 -0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0399 + -0.0039 -0.0018 0.0000 0.0226 -0.0028 + 0.0009 0.0000 0.0077 0.0010 0.0000 + 0.0000 -0.0090 -0.0039 + ( 51.53%) -0.7178* C 2 s( 22.60%)p 3.41( 76.97%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 -0.4748 -0.0210 -0.0106 0.0000 + 0.8687 0.0211 -0.0299 0.1170 0.0040 + -0.0034 0.0000 0.0000 0.0000 -0.0116 + -0.0005 0.0000 0.0000 0.0000 0.0000 + -0.0428 -0.0022 0.0376 -0.0092 0.0000 + -0.0225 -0.0031 0.0000 0.0000 0.0167 + 0.0070 + 63. (0.02687) BD*( 1) C 2- C 3 + ( 49.80%) 0.7057* C 2 s( 38.64%)p 1.58( 61.22%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6215 -0.0094 -0.0051 -0.0001 + 0.2397 0.0074 0.0009 0.7445 -0.0209 + 0.0061 0.0000 0.0000 0.0000 0.0177 + -0.0060 0.0000 0.0000 0.0000 0.0000 + -0.0111 0.0093 -0.0176 -0.0029 0.0000 + -0.0052 -0.0160 0.0000 0.0000 -0.0125 + -0.0090 + ( 50.20%) -0.7085* C 3 s( 35.59%)p 1.80( 64.19%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5965 -0.0053 -0.0045 -0.0001 + -0.3248 0.0280 -0.0039 -0.7318 0.0035 + 0.0019 0.0000 0.0000 0.0000 0.0139 + -0.0054 0.0000 0.0000 0.0000 0.0000 + -0.0298 -0.0023 -0.0231 -0.0010 0.0000 + 0.0054 0.0157 0.0000 0.0000 0.0161 + 0.0052 + 64. (0.39748) BD*( 2) C 2- C 3 + ( 47.23%) 0.6872* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9994 -0.0027 -0.0164 0.0000 + 0.0000 0.0039 -0.0115 -0.0057 -0.0069 + 0.0000 0.0000 0.0000 0.0000 0.0244 + 0.0000 0.0000 -0.0013 0.0005 0.0000 + 0.0000 + ( 52.77%) -0.7265* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0017 -0.0100 0.0000 + 0.0000 -0.0057 -0.0027 0.0162 -0.0058 + 0.0000 0.0000 0.0000 0.0000 0.0214 + 0.0000 0.0000 -0.0008 -0.0025 0.0000 + 0.0000 + 65. (0.02575) BD*( 1) C 2- C 7 + ( 50.14%) 0.7081* C 2 s( 38.54%)p 1.59( 61.32%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6208 -0.0083 -0.0030 -0.0001 + 0.4278 0.0013 0.0010 -0.6555 0.0229 + -0.0029 0.0000 0.0000 0.0000 -0.0194 + 0.0105 0.0000 0.0000 0.0000 0.0000 + -0.0016 0.0050 -0.0182 -0.0028 0.0000 + -0.0091 0.0135 0.0000 0.0000 -0.0145 + -0.0032 + ( 49.86%) -0.7061* C 7 s( 35.60%)p 1.80( 64.18%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5966 -0.0092 -0.0031 -0.0002 + -0.5133 0.0261 -0.0043 0.6144 0.0080 + -0.0022 0.0000 0.0000 0.0000 -0.0258 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0198 -0.0050 -0.0239 -0.0014 0.0000 + 0.0092 -0.0138 0.0000 0.0000 0.0143 + 0.0085 + 66. (0.01342) BD*( 1) C 3- C 4 + ( 49.84%) 0.7060* C 3 s( 36.07%)p 1.77( 63.73%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6004 0.0118 -0.0015 0.0002 + -0.7852 0.0144 0.0049 -0.1400 0.0288 + -0.0040 0.0000 0.0000 0.0000 -0.0005 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0315 0.0006 0.0240 0.0025 0.0000 + 0.0158 0.0015 0.0000 0.0000 -0.0123 + -0.0092 + ( 50.16%) -0.7083* C 4 s( 35.85%)p 1.78( 63.98%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.5987 0.0102 0.0009 0.0002 + 0.7943 -0.0202 0.0011 0.0887 0.0227 + -0.0041 0.0000 0.0000 0.0000 -0.0159 + -0.0034 0.0000 0.0000 0.0000 0.0000 + -0.0215 0.0041 0.0216 0.0031 0.0000 + -0.0148 -0.0028 0.0000 0.0000 0.0145 + 0.0028 + 67. (0.01306) BD*( 1) C 3- H 15 + ( 38.58%) 0.6211* C 3 s( 28.19%)p 2.54( 71.71%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5308 -0.0131 -0.0031 -0.0002 + 0.5242 0.0146 -0.0047 -0.6648 -0.0104 + 0.0043 0.0000 0.0000 0.0000 0.0193 + -0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0048 -0.0004 0.0117 -0.0001 0.0000 + -0.0108 0.0133 0.0000 0.0000 -0.0097 + -0.0049 + ( 61.42%) -0.7837* H 15 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 -0.0183 0.0217 + 0.0000 + 68. (0.01979) BD*( 1) C 4- C 5 + ( 51.19%) 0.7155* C 4 s( 35.74%)p 1.79( 64.08%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5979 -0.0031 -0.0015 0.0000 + 0.5180 -0.0245 -0.0015 -0.6098 0.0027 + 0.0043 0.0000 0.0000 0.0000 -0.0264 + 0.0020 0.0000 0.0000 0.0000 0.0000 + -0.0107 -0.0016 -0.0224 -0.0028 0.0000 + -0.0083 0.0115 0.0000 0.0000 -0.0109 + -0.0098 + ( 48.81%) -0.6987* C 5 s( 36.15%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6011 -0.0125 0.0009 0.0000 + -0.4494 -0.0108 0.0036 0.6596 -0.0119 + 0.0009 0.0000 0.0000 0.0000 -0.0208 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0033 0.0038 -0.0145 -0.0006 0.0000 + 0.0117 -0.0136 0.0000 0.0000 0.0169 + 0.0054 + 69. (0.36891) BD*( 2) C 4- C 5 + ( 50.41%) 0.7100* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0098 0.0092 0.0000 + 0.0000 0.0005 -0.0021 -0.0175 0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0197 + 0.0000 0.0000 0.0019 -0.0016 0.0000 + 0.0000 + ( 49.59%) -0.7042* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 -0.0002 0.0044 0.0000 + 0.0000 -0.0117 0.0033 -0.0009 -0.0083 + 0.0000 0.0000 0.0000 0.0000 -0.0233 + 0.0000 0.0000 -0.0003 -0.0041 0.0000 + 0.0000 + 70. (0.01339) BD*( 1) C 4- H 16 + ( 39.12%) 0.6255* C 4 s( 28.26%)p 2.54( 71.65%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5315 -0.0104 -0.0023 -0.0002 + -0.3127 -0.0079 0.0037 -0.7865 -0.0126 + 0.0059 0.0000 0.0000 0.0000 -0.0128 + 0.0035 0.0000 0.0000 0.0000 0.0000 + 0.0116 -0.0050 0.0113 0.0000 0.0000 + 0.0061 0.0152 0.0000 0.0000 0.0095 + 0.0046 + ( 60.88%) -0.7802* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0103 0.0266 + 0.0000 + 71. (0.02545) BD*( 1) C 5- C 6 + ( 49.63%) 0.7045* C 5 s( 31.97%)p 2.12( 67.87%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 -0.5654 -0.0084 0.0005 -0.0002 + 0.3430 -0.0006 0.0037 0.7490 0.0005 + 0.0008 0.0000 0.0000 0.0000 -0.0164 + 0.0034 0.0000 0.0000 0.0000 0.0000 + 0.0158 -0.0025 0.0240 0.0053 0.0000 + -0.0062 -0.0163 0.0000 0.0000 -0.0111 + -0.0057 + ( 50.37%) -0.7097* C 6 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 -0.5717 -0.0094 0.0009 -0.0002 + -0.2829 -0.0006 0.0031 -0.7691 0.0067 + -0.0004 0.0000 0.0000 0.0000 -0.0131 + -0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0165 -0.0049 0.0234 0.0038 0.0000 + 0.0064 0.0149 0.0000 0.0000 0.0129 + 0.0029 + 72. (0.02534) BD*( 1) C 5- C 14 + ( 49.81%) 0.7058* C 5 s( 31.71%)p 2.15( 68.17%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5631 0.0031 0.0005 -0.0002 + 0.8240 0.0097 -0.0062 0.0479 -0.0151 + 0.0059 0.0000 0.0000 0.0000 -0.0031 + -0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0196 -0.0044 -0.0158 -0.0020 0.0000 + -0.0168 0.0018 0.0000 0.0000 0.0134 + -0.0012 + ( 50.19%) -0.7084* C 14 s( 31.38%)p 2.18( 68.50%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5602 0.0027 0.0009 -0.0002 + -0.8137 -0.0106 0.0076 0.1499 -0.0139 + 0.0050 0.0000 0.0000 0.0000 -0.0019 + 0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0198 -0.0038 -0.0159 -0.0020 0.0000 + 0.0167 -0.0003 0.0000 0.0000 -0.0127 + 0.0037 + 73. (0.02028) BD*( 1) C 6- C 7 + ( 49.58%) 0.7041* C 6 s( 36.57%)p 1.73( 63.31%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 -0.6046 0.0105 0.0027 -0.0001 + 0.7786 -0.0018 -0.0013 0.1628 -0.0194 + 0.0043 0.0000 0.0000 0.0000 -0.0015 + -0.0050 0.0000 0.0000 0.0000 0.0000 + -0.0201 0.0049 0.0128 -0.0012 0.0000 + -0.0166 -0.0017 0.0000 0.0000 0.0143 + 0.0095 + ( 50.42%) -0.7101* C 7 s( 35.96%)p 1.77( 63.81%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 -0.5996 0.0057 0.0014 0.0001 + -0.7942 0.0156 0.0025 -0.0821 -0.0181 + 0.0037 0.0000 0.0000 0.0000 -0.0157 + -0.0018 0.0000 0.0000 0.0000 0.0000 + -0.0300 0.0019 0.0243 0.0013 0.0000 + 0.0154 0.0030 0.0000 0.0000 -0.0156 + -0.0027 + 74. (0.32853) BD*( 2) C 6- C 7 + ( 50.91%) 0.7135* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0066 -0.0085 0.0000 + 0.0000 -0.0106 0.0088 0.0109 0.0037 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0029 0.0019 0.0000 + 0.0000 + ( 49.09%) -0.7006* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0078 0.0115 0.0000 + 0.0000 0.0125 -0.0044 0.0157 0.0001 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0016 -0.0022 0.0000 + 0.0000 + 75. (0.01565) BD*( 1) C 6- C 8 + ( 50.38%) 0.7098* C 6 s( 30.57%)p 2.27( 69.31%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5529 0.0003 0.0042 -0.0003 + 0.5588 0.0173 -0.0123 -0.6167 0.0069 + 0.0005 0.0000 0.0000 0.0000 -0.0169 + -0.0072 0.0000 0.0000 0.0000 0.0000 + 0.0060 0.0044 -0.0164 -0.0019 0.0000 + -0.0141 0.0112 0.0000 0.0000 -0.0074 + -0.0106 + ( 49.62%) -0.7044* C 8 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5227 -0.0069 -0.0005 -0.0001 + -0.6759 -0.0103 -0.0004 0.5181 -0.0076 + 0.0030 0.0000 0.0000 0.0000 0.0239 + -0.0025 0.0000 0.0000 0.0000 0.0000 + -0.0014 0.0040 -0.0229 0.0034 0.0000 + 0.0009 -0.0112 0.0000 0.0000 0.0021 + 0.0078 + 76. (0.01499) BD*( 1) C 7- H 17 + ( 38.55%) 0.6209* C 7 s( 28.27%)p 2.53( 71.64%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5315 -0.0111 -0.0046 -0.0002 + 0.3202 0.0079 -0.0025 0.7833 0.0136 + -0.0084 0.0000 0.0000 0.0000 -0.0114 + 0.0054 0.0000 0.0000 0.0000 0.0000 + 0.0141 -0.0036 0.0127 0.0002 0.0000 + -0.0066 -0.0159 0.0000 0.0000 -0.0106 + -0.0040 + ( 61.45%) -0.7839* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0009 -0.0115 -0.0254 + 0.0000 + 77. (0.01625) BD*( 1) C 8- C 9 + ( 49.30%) 0.7021* C 8 s( 27.53%)p 2.63( 72.34%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5247 0.0067 0.0007 0.0000 + -0.7346 -0.0087 -0.0006 -0.4285 0.0092 + -0.0032 0.0000 0.0000 0.0000 0.0235 + -0.0013 0.0000 0.0000 0.0000 0.0000 + -0.0041 -0.0044 0.0229 -0.0035 0.0000 + 0.0024 0.0111 0.0000 0.0000 -0.0009 + -0.0081 + ( 50.70%) -0.7121* C 9 s( 30.47%)p 2.28( 69.41%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 -0.5520 -0.0002 -0.0045 0.0003 + 0.6326 0.0162 0.0129 0.5416 -0.0095 + 0.0014 0.0000 0.0000 0.0000 0.0155 + -0.0076 0.0000 0.0000 0.0000 0.0000 + -0.0105 -0.0028 0.0161 0.0020 0.0000 + -0.0155 -0.0093 0.0000 0.0000 -0.0032 + 0.0125 + 78. (0.01481) BD*( 1) C 8- H 18 + ( 38.36%) 0.6194* C 8 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4747 -0.0060 -0.0005 0.0000 + 0.0339 -0.0002 0.0000 0.5225 0.0004 + -0.0034 -0.7068 0.0055 0.0003 0.0008 + -0.0004 0.0017 -0.0001 0.0199 -0.0031 + 0.0056 0.0030 -0.0174 0.0013 0.0024 + 0.0006 0.0092 0.0023 -0.0003 -0.0013 + -0.0067 + ( 61.64%) -0.7851* H 18 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0024 0.0000 -0.0011 -0.0182 + 0.0250 + 79. (0.01481) BD*( 1) C 8- H 19 + ( 38.36%) 0.6194* C 8 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4747 -0.0060 -0.0005 0.0000 + 0.0339 -0.0002 0.0000 0.5225 0.0004 + -0.0034 0.7068 -0.0055 -0.0003 0.0008 + -0.0004 -0.0017 0.0001 -0.0199 0.0031 + 0.0056 0.0030 -0.0174 0.0013 -0.0024 + 0.0006 0.0092 -0.0023 0.0003 -0.0013 + -0.0067 + ( 61.64%) -0.7851* H 19 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0024 0.0000 -0.0011 -0.0182 + -0.0250 + 80. (0.01896) BD*( 1) C 9- C 10 + ( 49.06%) 0.7004* C 9 s( 36.80%)p 1.71( 63.07%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 -0.6065 0.0111 0.0030 -0.0001 + -0.7508 -0.0017 -0.0016 0.2581 -0.0196 + 0.0040 0.0000 0.0000 0.0000 -0.0076 + 0.0052 0.0000 0.0000 0.0000 0.0000 + -0.0200 0.0028 0.0139 0.0001 0.0000 + 0.0167 -0.0038 0.0000 0.0000 -0.0099 + 0.0144 + ( 50.94%) -0.7138* C 10 s( 35.79%)p 1.79( 64.02%)d 0.00( 0.15%) + f 0.00( 0.05%) + 0.0000 -0.5983 0.0022 0.0022 0.0000 + 0.7802 -0.0225 -0.0044 -0.1754 -0.0151 + 0.0030 0.0000 0.0000 0.0000 0.0188 + 0.0013 0.0000 0.0000 0.0000 0.0000 + -0.0234 0.0024 0.0233 0.0026 0.0000 + -0.0140 0.0045 0.0000 0.0000 0.0134 + -0.0078 + 81. (0.02590) BD*( 1) C 9- C 14 + ( 50.48%) 0.7105* C 9 s( 32.56%)p 2.07( 67.30%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5705 0.0102 -0.0007 0.0002 + -0.1860 -0.0009 -0.0040 0.7989 -0.0075 + -0.0002 0.0000 0.0000 0.0000 0.0094 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0190 0.0056 -0.0232 -0.0041 0.0000 + 0.0044 -0.0156 0.0000 0.0000 0.0109 + -0.0074 + ( 49.52%) -0.7037* C 14 s( 32.13%)p 2.11( 67.71%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5668 0.0085 -0.0004 0.0002 + 0.2458 -0.0011 0.0045 -0.7853 -0.0016 + -0.0011 0.0000 0.0000 0.0000 -0.0112 + 0.0029 0.0000 0.0000 0.0000 0.0000 + -0.0197 0.0031 -0.0237 -0.0050 0.0000 + -0.0040 0.0170 0.0000 0.0000 -0.0082 + 0.0097 + 82. (0.38167) BD*( 2) C 9- C 14 + ( 50.82%) 0.7129* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0052 -0.0082 0.0000 + 0.0000 0.0018 -0.0014 0.0190 -0.0018 + 0.0000 0.0000 0.0000 0.0000 -0.0216 + 0.0000 0.0000 0.0040 -0.0036 0.0000 + 0.0000 + ( 49.18%) -0.7013* C 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 -0.0024 -0.0051 0.0000 + 0.0000 0.0069 -0.0021 -0.0151 0.0002 + 0.0000 0.0000 0.0000 0.0000 -0.0231 + 0.0000 0.0000 0.0005 0.0051 0.0000 + 0.0000 + 83. (0.01274) BD*( 1) C 10- C 11 + ( 49.62%) 0.7044* C 10 s( 35.91%)p 1.78( 63.91%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 -0.5991 0.0114 -0.0002 0.0002 + -0.5817 0.0306 -0.0025 -0.5474 -0.0068 + 0.0036 0.0000 0.0000 0.0000 -0.0269 + 0.0021 0.0000 0.0000 0.0000 0.0000 + 0.0098 0.0045 0.0228 0.0036 0.0000 + 0.0104 0.0115 0.0000 0.0000 0.0078 + -0.0130 + ( 50.38%) -0.7098* C 11 s( 35.86%)p 1.78( 63.96%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 -0.5988 0.0078 -0.0006 0.0001 + 0.5411 0.0027 -0.0059 0.5879 -0.0344 + 0.0007 0.0000 0.0000 0.0000 -0.0274 + 0.0020 0.0000 0.0000 0.0000 0.0000 + -0.0064 -0.0037 0.0229 0.0034 0.0000 + -0.0109 -0.0102 0.0000 0.0000 -0.0128 + 0.0078 + 84. (0.33936) BD*( 2) C 10- C 11 + ( 50.06%) 0.7076* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0138 0.0115 0.0000 + 0.0000 0.0008 -0.0039 0.0163 -0.0037 + 0.0000 0.0000 0.0000 0.0000 -0.0205 + 0.0000 0.0000 0.0030 0.0001 0.0000 + 0.0000 + ( 49.94%) -0.7067* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0178 -0.0091 0.0000 + 0.0000 -0.0159 0.0036 -0.0028 0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0202 + 0.0000 0.0000 -0.0028 0.0013 0.0000 + 0.0000 + 85. (0.01408) BD*( 1) C 10- H 20 + ( 39.30%) 0.6269* C 10 s( 28.16%)p 2.55( 71.76%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5305 -0.0113 -0.0020 -0.0001 + -0.2227 -0.0008 0.0003 0.8171 0.0167 + -0.0072 0.0000 0.0000 0.0000 0.0074 + -0.0037 0.0000 0.0000 0.0000 0.0000 + 0.0165 -0.0046 0.0104 -0.0006 0.0000 + 0.0042 -0.0161 0.0000 0.0000 0.0080 + -0.0072 + ( 60.70%) -0.7791* H 20 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0075 -0.0271 + 0.0000 + 86. (0.01392) BD*( 1) C 11- C 12 + ( 50.02%) 0.7073* C 11 s( 35.95%)p 1.78( 63.86%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5996 -0.0078 -0.0009 0.0001 + -0.1826 -0.0193 0.0047 0.7773 -0.0272 + 0.0007 0.0000 0.0000 0.0000 -0.0207 + -0.0026 0.0000 0.0000 0.0000 0.0000 + -0.0204 0.0031 -0.0223 -0.0031 0.0000 + 0.0044 -0.0148 0.0000 0.0000 0.0081 + -0.0131 + ( 49.98%) -0.7069* C 12 s( 35.91%)p 1.78( 63.90%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5992 -0.0078 -0.0012 0.0000 + 0.2282 -0.0300 0.0040 -0.7654 0.0134 + 0.0022 0.0000 0.0000 0.0000 -0.0072 + 0.0039 0.0000 0.0000 0.0000 0.0000 + -0.0284 -0.0009 -0.0222 -0.0032 0.0000 + -0.0036 0.0151 0.0000 0.0000 -0.0130 + 0.0082 + 87. (0.01213) BD*( 1) C 11- H 21 + ( 39.35%) 0.6273* C 11 s( 28.06%)p 2.56( 71.85%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5295 -0.0133 -0.0004 0.0000 + -0.8196 -0.0168 0.0047 0.2156 0.0048 + 0.0013 0.0000 0.0000 0.0000 0.0101 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0171 0.0040 0.0087 -0.0016 0.0000 + 0.0161 -0.0043 0.0000 0.0000 -0.0074 + 0.0071 + ( 60.65%) -0.7788* H 21 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0008 0.0008 0.0278 -0.0073 + 0.0000 + 88. (0.01235) BD*( 1) C 12- C 13 + ( 50.37%) 0.7097* C 12 s( 35.93%)p 1.78( 63.89%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 0.5993 -0.0082 0.0011 -0.0001 + -0.7613 0.0148 0.0060 0.2412 -0.0315 + 0.0017 0.0000 0.0000 0.0000 -0.0088 + 0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0267 0.0001 -0.0233 -0.0038 0.0000 + 0.0145 -0.0034 0.0000 0.0000 -0.0077 + 0.0129 + ( 49.63%) -0.7045* C 13 s( 36.08%)p 1.77( 63.74%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.6005 -0.0114 -0.0007 -0.0001 + 0.7760 -0.0227 0.0019 -0.1851 -0.0215 + 0.0042 0.0000 0.0000 0.0000 -0.0212 + -0.0024 0.0000 0.0000 0.0000 0.0000 + 0.0181 -0.0042 -0.0230 -0.0039 0.0000 + -0.0145 0.0048 0.0000 0.0000 0.0127 + -0.0079 + 89. (0.32850) BD*( 2) C 12- C 13 + ( 49.87%) 0.7062* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0173 0.0085 0.0000 + 0.0000 0.0156 -0.0044 0.0054 0.0009 + 0.0000 0.0000 0.0000 0.0000 0.0205 + 0.0000 0.0000 0.0001 0.0032 0.0000 + 0.0000 + ( 50.13%) -0.7080* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0146 -0.0109 0.0000 + 0.0000 -0.0092 0.0054 0.0135 -0.0010 + 0.0000 0.0000 0.0000 0.0000 0.0202 + 0.0000 0.0000 -0.0015 -0.0022 0.0000 + 0.0000 + 90. (0.01233) BD*( 1) C 12- H 22 + ( 39.33%) 0.6271* C 12 s( 28.03%)p 2.56( 71.89%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5292 -0.0136 -0.0003 -0.0001 + -0.6045 -0.0127 0.0028 -0.5942 -0.0127 + 0.0033 0.0000 0.0000 0.0000 -0.0198 + 0.0045 0.0000 0.0000 0.0000 0.0000 + 0.0002 0.0003 0.0088 -0.0015 0.0000 + 0.0119 0.0117 0.0000 0.0000 0.0070 + -0.0075 + ( 60.67%) -0.7789* H 22 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0008 0.0008 0.0205 0.0200 + 0.0000 + 91. (0.02006) BD*( 1) C 13- C 14 + ( 51.33%) 0.7164* C 13 s( 35.48%)p 1.81( 64.35%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5956 -0.0022 -0.0020 0.0000 + -0.5898 0.0254 0.0022 -0.5431 0.0005 + 0.0041 0.0000 0.0000 0.0000 0.0278 + -0.0021 0.0000 0.0000 0.0000 0.0000 + -0.0035 -0.0017 -0.0227 -0.0027 0.0000 + 0.0096 0.0104 0.0000 0.0000 0.0067 + -0.0129 + ( 48.67%) -0.6976* C 14 s( 36.32%)p 1.75( 63.55%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6025 -0.0123 0.0004 0.0000 + 0.5254 0.0090 -0.0031 0.5993 -0.0119 + 0.0011 0.0000 0.0000 0.0000 0.0207 + -0.0046 0.0000 0.0000 0.0000 0.0000 + 0.0013 0.0025 -0.0142 -0.0005 0.0000 + -0.0132 -0.0122 0.0000 0.0000 -0.0141 + 0.0111 + 92. (0.01376) BD*( 1) C 13- H 23 + ( 39.33%) 0.6272* C 13 s( 28.30%)p 2.53( 71.61%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5319 -0.0108 -0.0026 -0.0001 + 0.2164 0.0072 -0.0037 -0.8179 -0.0129 + 0.0070 0.0000 0.0000 0.0000 0.0102 + -0.0022 0.0000 0.0000 0.0000 0.0000 + 0.0143 -0.0057 0.0112 -0.0002 0.0000 + -0.0043 0.0157 0.0000 0.0000 -0.0073 + 0.0078 + ( 60.67%) -0.7789* H 23 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0016 0.0008 -0.0069 0.0275 + 0.0000 + 93. (0.00339) RY ( 1)Br 1 s( 0.00%)p 1.00( 31.61%)d 2.07( 65.38%) + f 0.10( 3.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0023 0.5545 + -0.0929 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.7978 0.0623 -0.0219 0.0000 + 0.1132 0.0121 -0.0025 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.1148 0.0000 0.0000 0.1249 + 0.0358 0.0000 0.0000 + 94. (0.00118) RY ( 2)Br 1 s( 0.00%)p 1.00( 41.35%)d 1.30( 53.91%) + f 0.11( 4.74%) + 0.0000 0.0000 0.0000 0.0000 0.0027 + -0.0004 0.0000 0.0000 0.0000 0.0894 + -0.0066 0.0000 0.0000 -0.0003 -0.6343 + 0.0565 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.7044 0.0614 0.0310 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.1944 + 0.0177 -0.0085 0.0000 0.0060 0.0055 + 0.0001 0.0000 -0.0059 0.0559 0.0000 + 0.0000 0.0841 -0.1927 + 95. (0.00022) RY ( 3)Br 1 s( 36.79%)p 0.29( 10.66%)d 1.27( 46.77%) + f 0.16( 5.78%) + 0.0000 0.0000 0.0000 -0.0004 0.6065 + 0.0122 0.0000 0.0000 -0.0093 -0.2154 + 0.2425 0.0000 0.0000 -0.0017 -0.0302 + 0.0187 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0777 0.0666 0.0141 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2543 + -0.2140 0.0415 0.0000 0.5610 0.1733 + -0.0092 0.0000 0.1217 0.0208 0.0000 + 0.0000 0.1876 0.0861 + 96. (0.00017) RY ( 4)Br 1 s( 6.16%)p10.66( 65.65%)d 4.52( 27.83%) + f 0.06( 0.36%) + 0.0000 0.0000 0.0000 -0.0138 0.2474 + 0.0123 0.0000 0.0000 -0.0701 0.7915 + 0.0580 0.0000 0.0000 -0.0089 0.1460 + 0.0199 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0893 -0.0489 0.0086 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.4534 + 0.0256 0.0669 0.0000 -0.2236 0.0730 + -0.0437 0.0000 -0.0359 0.0002 0.0000 + 0.0000 0.0417 0.0243 + 97. (0.00012) RY ( 5)Br 1 s( 0.00%)p 1.00( 0.24%)d99.99( 95.12%) + f19.54( 4.64%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0006 -0.0445 + 0.0199 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0906 -0.0335 -0.0024 0.0000 + 0.8415 0.4783 0.0702 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0010 0.0000 0.0000 -0.0589 + 0.2073 0.0000 0.0000 + 98. (0.00003) RY ( 6)Br 1 s( 0.02%)p99.99( 20.73%)d99.99( 73.39%) + f99.99( 5.86%) + 99. (0.00002) RY ( 7)Br 1 s( 30.10%)p 0.17( 5.22%)d 2.07( 62.31%) + f 0.08( 2.37%) + 100. (0.00001) RY ( 8)Br 1 s( 0.53%)p64.17( 34.26%)d99.99( 57.87%) + f13.75( 7.34%) + 101. (0.00001) RY ( 9)Br 1 s( 0.00%)p 1.00( 22.78%)d 2.74( 62.47%) + f 0.65( 14.75%) + 102. (0.00001) RY (10)Br 1 s( 4.03%)p 2.35( 9.48%)d20.79( 83.76%) + f 0.68( 2.73%) + 103. (0.00000) RY (11)Br 1 s( 25.76%)p 1.18( 30.32%)d 0.98( 25.35%) + f 0.72( 18.57%) + 104. (0.00000) RY (12)Br 1 s( 2.04%)p26.85( 54.76%)d 7.81( 15.92%) + f13.37( 27.28%) + 105. (0.00000) RY (13)Br 1 s( 2.05%)p20.67( 42.34%)d 9.06( 18.57%) + f18.07( 37.04%) + 106. (0.00000) RY (14)Br 1 s( 7.77%)p 2.00( 15.56%)d 6.71( 52.14%) + f 3.16( 24.53%) + 107. (0.00000) RY (15)Br 1 s( 0.00%)p 1.00( 22.21%)d 1.22( 27.13%) + f 2.28( 50.66%) + 108. (0.00000) RY (16)Br 1 s( 53.30%)p 0.13( 6.69%)d 0.65( 34.89%) + f 0.10( 5.11%) + 109. (0.00000) RY (17)Br 1 s( 0.00%)p 1.00( 17.99%)d 0.75( 13.55%) + f 3.81( 68.46%) + 110. (0.00000) RY (18)Br 1 s( 14.95%)p 0.52( 7.74%)d 3.64( 54.37%) + f 1.54( 22.95%) + 111. (0.00000) RY (19)Br 1 s( 0.00%)p 1.00( 0.45%)d89.86( 40.12%) + f99.99( 59.43%) + 112. (0.00000) RY (20)Br 1 s( 0.00%)p 1.00( 1.35%)d 6.00( 8.12%) + f66.87( 90.53%) + 113. (0.00000) RY (21)Br 1 s( 0.00%)p 1.00( 42.90%)d 1.23( 52.75%) + f 0.10( 4.35%) + 114. (0.00000) RY (22)Br 1 s( 0.00%)p 1.00( 6.80%)d 9.58( 65.15%) + f 4.12( 28.05%) + 115. (0.00000) RY (23)Br 1 s( 0.00%)p 1.00( 0.26%)d99.99( 93.61%) + f23.59( 6.13%) + 116. (0.00000) RY (24)Br 1 s( 0.00%)p 1.00( 55.26%)d 0.43( 23.94%) + f 0.38( 20.79%) + 117. (0.00000) RY (25)Br 1 s( 6.31%)p 1.17( 7.37%)d 9.87( 62.30%) + f 3.80( 24.01%) + 118. (0.00000) RY (26)Br 1 s( 0.85%)p 0.12( 0.11%)d99.99( 91.63%) + f 8.73( 7.42%) + 119. (0.00000) RY (27)Br 1 s( 0.93%)p 5.33( 4.94%)d63.97( 59.29%) + f37.60( 34.84%) + 120. (0.00000) RY (28)Br 1 s( 0.00%)p 1.00( 16.14%)d 4.10( 66.19%) + f 1.09( 17.66%) + 121. (0.00000) RY (29)Br 1 s( 2.14%)p 6.79( 14.53%)d17.05( 36.48%) + f21.90( 46.85%) + 122. (0.00000) RY (30)Br 1 s( 6.19%)p 1.72( 10.64%)d 4.75( 29.43%) + f 8.68( 53.74%) + 123. (0.00507) RY ( 1) C 2 s( 2.36%)p39.19( 92.53%)d 2.13( 5.03%) + f 0.03( 0.08%) + 0.0000 0.0045 0.1185 -0.0969 0.0125 + -0.0200 0.9572 0.0742 -0.0065 0.0502 + 0.0251 0.0000 0.0000 0.0000 0.0262 + 0.0585 0.0000 0.0000 0.0000 0.0000 + -0.0374 0.2031 0.0580 0.0134 0.0000 + -0.0159 -0.0065 0.0000 0.0000 0.0224 + 0.0009 + 124. (0.00461) RY ( 2) C 2 s( 0.02%)p99.99( 89.69%)d99.99( 9.71%) + f27.09( 0.58%) + 0.0000 0.0007 0.0019 0.0143 0.0020 + -0.0081 -0.0417 -0.0008 0.0385 0.9449 + -0.0277 0.0000 0.0000 0.0000 -0.2956 + 0.0549 0.0000 0.0000 0.0000 0.0000 + 0.0813 0.0126 0.0004 0.0031 0.0000 + -0.0052 0.0136 0.0000 0.0000 -0.0261 + 0.0697 + 125. (0.00267) RY ( 3) C 2 s( 0.00%)p 1.00( 45.66%)d 1.18( 53.67%) + f 0.01( 0.68%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0061 -0.6756 -0.0076 0.0000 + 0.0000 0.7233 -0.0297 0.1117 0.0115 + 0.0000 0.0000 0.0000 0.0000 0.0670 + 0.0000 0.0000 -0.0454 -0.0150 0.0000 + 0.0000 + 126. (0.00058) RY ( 4) C 2 s( 74.76%)p 0.08( 5.88%)d 0.23( 16.94%) + f 0.03( 2.42%) + 0.0000 0.0183 0.6520 -0.5672 -0.0190 + -0.0156 -0.1555 -0.1830 -0.0007 -0.0124 + -0.0274 0.0000 0.0000 0.0000 -0.0996 + 0.0626 0.0000 0.0000 0.0000 0.0000 + -0.3234 0.0193 0.2066 -0.0890 0.0000 + -0.1069 -0.0146 0.0000 0.0000 0.0718 + 0.0862 + 127. (0.00052) RY ( 5) C 2 s( 0.09%)p99.99( 14.37%)d99.99( 76.40%) + f99.99( 9.15%) + 0.0000 0.0001 0.0099 0.0280 0.0051 + -0.0022 -0.0625 -0.1119 -0.0143 0.3028 + 0.1880 0.0000 0.0000 0.0000 0.8387 + 0.0268 0.0000 0.0000 -0.0001 -0.0001 + -0.2343 0.0706 0.0014 -0.0041 0.0000 + -0.0516 0.1043 0.0000 0.0000 0.1319 + -0.2460 + 128. (0.00051) RY ( 6) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.18%) + f 4.45( 0.67%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0082 -0.0377 -0.0033 0.0001 + 0.0000 -0.1671 -0.0682 0.7736 0.6006 + 0.0000 0.0000 0.0000 0.0000 0.0062 + 0.0000 0.0000 0.0314 -0.0751 0.0000 + 0.0000 + 129. (0.00031) RY ( 7) C 2 s( 0.00%)p 1.00( 74.01%)d 0.23( 17.15%) + f 0.12( 8.84%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0135 0.4408 0.7386 0.0000 + 0.0000 0.3911 0.0968 0.0811 0.0511 + 0.0000 0.0000 0.0000 0.0000 -0.0052 + 0.0000 0.0000 -0.2847 -0.0855 0.0000 + 0.0000 + 130. (0.00026) RY ( 8) C 2 s( 0.39%)p30.90( 12.19%)d99.99( 60.29%) + f68.73( 27.12%) + 0.0000 0.0053 0.0304 0.0545 -0.0049 + -0.0060 -0.0310 -0.1913 -0.0096 -0.0003 + 0.2903 0.0000 0.0000 0.0000 -0.2333 + -0.6388 0.0000 0.0000 0.0000 0.0000 + 0.0710 0.3571 0.0816 -0.0352 0.0000 + -0.0766 -0.1584 0.0000 0.0000 0.2477 + -0.4230 + 131. (0.00023) RY ( 9) C 2 s( 4.34%)p 5.29( 22.96%)d12.41( 53.84%) + f 4.35( 18.87%) + 0.0000 -0.0098 0.1470 -0.1417 0.0403 + 0.0193 0.0807 0.4532 -0.0011 0.0678 + 0.1125 0.0000 0.0000 0.0000 -0.0139 + -0.3767 0.0000 0.0000 0.0000 0.0000 + -0.1898 -0.5764 -0.1500 0.0743 0.0000 + 0.3297 0.0330 0.0000 0.0000 -0.1125 + -0.2573 + 132. (0.00008) RY (10) C 2 s( 17.44%)p 0.25( 4.30%)d 3.67( 63.94%) + f 0.82( 14.33%) + 133. (0.00003) RY (11) C 2 s( 1.09%)p54.57( 59.75%)d 6.79( 7.43%) + f28.97( 31.72%) + 134. (0.00001) RY (12) C 2 s( 6.17%)p 4.39( 27.07%)d 7.73( 47.67%) + f 3.10( 19.09%) + 135. (0.00001) RY (13) C 2 s( 36.97%)p 0.18( 6.84%)d 1.39( 51.23%) + f 0.13( 4.95%) + 136. (0.00001) RY (14) C 2 s( 0.00%)p 1.00( 11.98%)d 6.36( 76.18%) + f 0.99( 11.84%) + 137. (0.00000) RY (15) C 2 s( 5.32%)p 3.20( 17.00%)d 6.67( 35.46%) + f 7.94( 42.23%) + 138. (0.00000) RY (16) C 2 s( 32.13%)p 0.68( 21.82%)d 0.60( 19.39%) + f 0.83( 26.66%) + 139. (0.00000) RY (17) C 2 s( 19.10%)p 0.37( 7.11%)d 2.35( 44.94%) + f 1.51( 28.85%) + 140. (0.00000) RY (18) C 2 s( 0.00%)p 1.00( 45.16%)d 0.32( 14.23%) + f 0.90( 40.62%) + 141. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 0.60%)d80.73( 48.38%) + f85.13( 51.02%) + 142. (0.00000) RY (20) C 2 s( 0.76%)p20.09( 15.36%)d24.21( 18.51%) + f85.48( 65.36%) + 143. (0.00000) RY (21) C 2 s( 13.84%)p 0.08( 1.15%)d 4.70( 65.06%) + f 1.44( 19.94%) + 144. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 18.19%)d 1.75( 31.91%) + f 2.74( 49.89%) + 145. (0.00000) RY (23) C 2 s( 4.02%)p 0.58( 2.33%)d 1.74( 7.00%) + f21.55( 86.64%) + 146. (0.00000) RY (24) C 2 s( 0.00%)p 1.00( 3.49%)d15.11( 52.71%) + f12.56( 43.80%) + 147. (0.00000) RY (25) C 2 s( 0.00%)p 1.00( 0.85%)d 7.71( 6.56%) + f99.99( 92.59%) + 148. (0.00000) RY (26) C 2 s( 81.40%)p 0.00( 0.14%)d 0.20( 16.63%) + f 0.02( 1.83%) + 149. (0.00462) RY ( 1) C 3 s( 0.93%)p97.27( 90.73%)d 8.76( 8.17%) + f 0.18( 0.17%) + 0.0000 0.0049 0.0831 -0.0489 0.0005 + 0.0076 -0.8308 0.0101 -0.0272 0.4646 + 0.0172 0.0000 0.0000 0.0000 0.0489 + 0.2705 0.0000 0.0000 0.0000 0.0000 + -0.0635 0.0297 -0.0324 -0.0127 0.0000 + 0.0230 -0.0237 0.0000 0.0000 0.0042 + -0.0244 + 150. (0.00199) RY ( 2) C 3 s( 0.04%)p99.99( 93.43%)d92.47( 3.42%) + f84.28( 3.12%) + 0.0000 -0.0105 0.0066 0.0130 0.0069 + -0.0302 -0.4922 0.0697 -0.0132 -0.8270 + 0.0463 0.0000 0.0000 0.0000 0.0163 + -0.1382 0.0000 0.0000 0.0000 0.0000 + -0.0193 0.0887 -0.0720 -0.0376 0.0000 + -0.0011 0.0196 0.0000 0.0000 0.0779 + -0.1572 + 151. (0.00155) RY ( 3) C 3 s( 0.00%)p 1.00( 87.34%)d 0.13( 11.49%) + f 0.01( 1.17%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0013 0.9202 0.1630 0.0000 + 0.0000 -0.0299 -0.1830 0.2759 -0.0667 + 0.0000 0.0000 0.0000 0.0000 -0.0349 + 0.0000 0.0000 -0.0018 0.1023 0.0000 + 0.0000 + 152. (0.00073) RY ( 4) C 3 s( 74.60%)p 0.09( 6.64%)d 0.20( 15.21%) + f 0.05( 3.56%) + 0.0000 0.0026 0.8610 -0.0689 -0.0032 + 0.0231 0.1323 -0.2070 0.0077 -0.0554 + 0.0487 0.0000 0.0000 0.0000 0.1990 + 0.1081 0.0000 0.0000 0.0000 0.0000 + -0.2857 0.1198 0.0639 0.0273 0.0000 + 0.0613 0.0395 0.0000 0.0000 0.1329 + -0.1121 + 153. (0.00037) RY ( 5) C 3 s( 0.00%)p 1.00( 2.89%)d33.22( 95.90%) + f 0.42( 1.22%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0010 -0.0229 -0.1683 0.0000 + 0.0000 0.8173 -0.2588 0.0066 -0.4733 + 0.0000 0.0000 0.0000 0.0000 0.0023 + 0.0000 0.0000 -0.0791 -0.0769 0.0000 + 0.0000 + 154. (0.00032) RY ( 6) C 3 s( 1.41%)p36.08( 50.91%)d32.47( 45.82%) + f 1.32( 1.87%) + 0.0000 0.0114 0.1144 -0.0074 -0.0290 + -0.0095 0.0596 0.6562 -0.0042 -0.0793 + 0.2618 0.0000 0.0000 0.0000 0.4184 + 0.2933 0.0000 0.0000 0.0000 0.0000 + 0.2934 -0.1706 0.2550 0.1297 0.0000 + -0.0404 -0.0948 0.0000 0.0000 -0.0195 + 0.0875 + 155. (0.00015) RY ( 7) C 3 s( 1.34%)p16.12( 21.60%)d53.04( 71.09%) + f 4.46( 5.97%) + 0.0000 0.0048 0.0836 -0.0322 -0.0732 + -0.0230 -0.0105 -0.2182 -0.0113 0.0269 + -0.4085 0.0000 0.0000 0.0000 0.3188 + -0.0383 0.0000 0.0000 0.0000 0.0000 + 0.7092 0.3167 -0.0541 -0.0391 0.0000 + 0.1219 -0.0252 0.0000 0.0000 -0.1013 + -0.1843 + 156. (0.00013) RY ( 8) C 3 s( 0.00%)p 1.00( 10.47%)d 8.11( 84.87%) + f 0.44( 4.65%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0165 -0.3082 -0.0973 0.0000 + 0.0000 -0.1319 -0.5377 0.7312 0.0867 + 0.0000 0.0000 0.0000 0.0000 0.0783 + 0.0000 0.0000 0.1967 0.0416 0.0000 + 0.0000 + 157. (0.00006) RY ( 9) C 3 s( 7.20%)p 4.09( 29.41%)d 3.29( 23.69%) + f 5.51( 39.70%) + 158. (0.00005) RY (10) C 3 s( 7.86%)p 1.78( 13.97%)d 5.74( 45.08%) + f 4.21( 33.10%) + 159. (0.00001) RY (11) C 3 s( 15.68%)p 0.78( 12.30%)d 2.65( 41.58%) + f 1.94( 30.45%) + 160. (0.00000) RY (12) C 3 s( 62.45%)p 0.11( 6.67%)d 0.31( 19.47%) + f 0.18( 11.41%) + 161. (0.00000) RY (13) C 3 s( 8.84%)p 4.03( 35.60%)d 4.92( 43.46%) + f 1.37( 12.10%) + 162. (0.00000) RY (14) C 3 s( 0.00%)p 1.00( 19.02%)d 3.89( 74.07%) + f 0.36( 6.91%) + 163. (0.00000) RY (15) C 3 s( 7.60%)p 0.29( 2.24%)d10.94( 83.12%) + f 0.93( 7.03%) + 164. (0.00000) RY (16) C 3 s( 12.26%)p 1.58( 19.42%)d 1.89( 23.12%) + f 3.69( 45.20%) + 165. (0.00000) RY (17) C 3 s( 0.00%)p 1.00( 25.58%)d 1.44( 36.87%) + f 1.47( 37.55%) + 166. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 32.45%)d 1.05( 34.06%) + f 1.03( 33.49%) + 167. (0.00000) RY (19) C 3 s( 10.77%)p 0.22( 2.36%)d 6.52( 70.19%) + f 1.55( 16.67%) + 168. (0.00000) RY (20) C 3 s( 0.92%)p10.28( 9.49%)d67.79( 62.60%) + f29.22( 26.99%) + 169. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 0.68%)d36.52( 24.99%) + f99.99( 74.33%) + 170. (0.00000) RY (22) C 3 s( 25.96%)p 0.04( 1.01%)d 0.67( 17.36%) + f 2.15( 55.68%) + 171. (0.00000) RY (23) C 3 s( 0.00%)p 1.00( 8.05%)d 3.65( 29.40%) + f 7.77( 62.55%) + 172. (0.00000) RY (24) C 3 s( 0.00%)p 1.00( 13.59%)d 0.61( 8.32%) + f 5.74( 78.09%) + 173. (0.00000) RY (25) C 3 s( 22.03%)p 0.04( 0.79%)d 0.36( 7.99%) + f 3.14( 69.19%) + 174. (0.00000) RY (26) C 3 s( 40.26%)p 0.09( 3.80%)d 0.45( 18.27%) + f 0.94( 37.67%) + 175. (0.00374) RY ( 1) C 4 s( 1.72%)p51.29( 87.96%)d 5.86( 10.05%) + f 0.16( 0.27%) + 0.0000 -0.0056 0.1194 0.0534 0.0015 + 0.0139 -0.2728 -0.0054 0.0166 -0.8963 + 0.0382 0.0000 0.0000 0.0000 -0.0059 + 0.2283 0.0000 0.0000 0.0000 0.0000 + -0.0125 -0.2172 -0.0218 -0.0232 0.0000 + 0.0090 0.0412 0.0000 0.0000 0.0013 + -0.0298 + 176. (0.00150) RY ( 2) C 4 s( 4.56%)p20.15( 91.80%)d 0.65( 2.98%) + f 0.14( 0.66%) + 0.0000 -0.0019 0.2122 0.0225 0.0018 + 0.0231 0.9033 -0.1221 -0.0160 -0.2706 + 0.1142 0.0000 0.0000 0.0000 -0.0808 + -0.0989 0.0000 0.0000 0.0000 0.0000 + -0.1045 0.0351 0.0306 0.0202 0.0000 + 0.0186 -0.0150 0.0000 0.0000 0.0275 + -0.0726 + 177. (0.00114) RY ( 3) C 4 s( 0.00%)p 1.00( 89.93%)d 0.10( 8.76%) + f 0.01( 1.31%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0077 0.9124 0.2585 0.0000 + 0.0000 0.0074 0.1068 0.2735 0.0364 + 0.0000 0.0000 0.0000 0.0000 -0.0519 + 0.0000 0.0000 0.0348 -0.0957 0.0000 + 0.0000 + 178. (0.00063) RY ( 4) C 4 s( 82.25%)p 0.07( 5.81%)d 0.14( 11.34%) + f 0.01( 0.60%) + 0.0000 0.0056 0.8964 -0.1374 -0.0089 + -0.0166 -0.2023 0.0372 -0.0035 0.0901 + 0.0860 0.0000 0.0000 0.0000 -0.1456 + -0.1174 0.0000 0.0000 0.0000 0.0000 + 0.1707 0.2197 0.0288 -0.0127 0.0000 + -0.0348 -0.0112 0.0000 0.0000 0.0685 + 0.0025 + 179. (0.00036) RY ( 5) C 4 s( 0.00%)p 1.00( 1.00%)d98.15( 97.93%) + f 1.08( 1.08%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0071 0.0988 0.0131 0.0000 + 0.0000 0.8186 -0.4594 -0.2164 0.2263 + 0.0000 0.0000 0.0000 0.0000 -0.0018 + 0.0000 0.0000 0.0986 0.0320 0.0000 + 0.0000 + 180. (0.00026) RY ( 6) C 4 s( 0.26%)p37.09( 9.55%)d99.99( 64.47%) + f99.94( 25.73%) + 0.0000 -0.0008 0.0503 0.0055 0.0040 + -0.0043 -0.0823 -0.2942 0.0040 0.0037 + 0.0458 0.0000 0.0000 0.0000 -0.1682 + -0.5787 0.0000 0.0000 0.0000 0.0000 + -0.0770 -0.5249 0.0016 0.0084 0.0000 + 0.0777 0.0070 0.0000 0.0000 -0.2411 + 0.4394 + 181. (0.00013) RY ( 7) C 4 s( 0.00%)p 1.00( 9.82%)d 8.59( 84.36%) + f 0.59( 5.83%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0150 -0.2977 0.0964 0.0000 + 0.0000 0.2504 0.3078 0.7110 0.4249 + 0.0000 0.0000 0.0000 0.0000 0.0878 + 0.0000 0.0000 0.2246 0.0115 0.0000 + 0.0000 + 182. (0.00012) RY ( 8) C 4 s( 2.50%)p13.02( 32.49%)d23.53( 58.70%) + f 2.53( 6.32%) + 0.0000 -0.0018 0.1569 -0.0091 -0.0161 + -0.0140 -0.0329 0.0141 0.0004 0.2123 + 0.5276 0.0000 0.0000 0.0000 0.1774 + 0.3178 0.0000 0.0000 0.0000 0.0000 + -0.5901 -0.2493 -0.1797 -0.1088 0.0000 + 0.0549 0.1428 0.0000 0.0000 0.1728 + 0.0995 + 183. (0.00007) RY ( 9) C 4 s( 2.29%)p34.85( 79.93%)d 2.25( 5.16%) + f 5.50( 12.62%) + 184. (0.00003) RY (10) C 4 s( 22.46%)p 0.34( 7.65%)d 2.69( 60.51%) + f 0.42( 9.38%) + 185. (0.00002) RY (11) C 4 s( 1.50%)p 1.53( 2.29%)d43.97( 65.86%) + f20.27( 30.35%) + 186. (0.00001) RY (12) C 4 s( 6.64%)p 6.17( 41.00%)d 7.03( 46.73%) + f 0.85( 5.63%) + 187. (0.00001) RY (13) C 4 s( 53.64%)p 0.20( 10.93%)d 0.65( 34.71%) + f 0.01( 0.73%) + 188. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 4.73%)d19.22( 90.87%) + f 0.93( 4.41%) + 189. (0.00001) RY (15) C 4 s( 2.38%)p 5.85( 13.94%)d20.70( 49.35%) + f14.40( 34.33%) + 190. (0.00000) RY (16) C 4 s( 16.69%)p 0.78( 13.05%)d 2.80( 46.69%) + f 1.41( 23.58%) + 191. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 69.49%)d 0.17( 12.15%) + f 0.26( 18.36%) + 192. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 10.45%)d 4.36( 45.52%) + f 4.22( 44.04%) + 193. (0.00000) RY (19) C 4 s( 85.05%)p 0.01( 0.76%)d 0.03( 2.79%) + f 0.13( 11.40%) + 194. (0.00000) RY (20) C 4 s( 1.96%)p 0.73( 1.43%)d44.35( 86.98%) + f 4.91( 9.63%) + 195. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 0.69%)d36.41( 25.17%) + f99.99( 74.14%) + 196. (0.00000) RY (22) C 4 s( 1.73%)p 0.07( 0.13%)d 6.71( 11.58%) + f50.13( 86.56%) + 197. (0.00000) RY (23) C 4 s( 11.48%)p 0.02( 0.23%)d 0.88( 10.10%) + f 6.81( 78.20%) + 198. (0.00000) RY (24) C 4 s( 0.00%)p 1.00( 9.39%)d 1.33( 12.47%) + f 8.32( 78.13%) + 199. (0.00000) RY (25) C 4 s( 3.05%)p 0.44( 1.33%)d10.38( 31.71%) + f20.92( 63.90%) + 200. (0.00000) RY (26) C 4 s( 0.00%)p 1.00( 4.57%)d 4.97( 22.74%) + f15.89( 72.68%) + 201. (0.00516) RY ( 1) C 5 s( 1.93%)p47.18( 91.25%)d 3.45( 6.67%) + f 0.08( 0.15%) + 0.0000 -0.0088 0.1244 0.0613 0.0057 + 0.0091 -0.8542 -0.0556 -0.0066 -0.4238 + -0.0077 0.0000 0.0000 0.0000 -0.0028 + -0.0700 0.0000 0.0000 0.0000 0.0000 + -0.0061 0.2469 -0.0248 -0.0144 0.0000 + 0.0267 0.0218 0.0000 0.0000 -0.0038 + 0.0161 + 202. (0.00332) RY ( 2) C 5 s( 2.17%)p40.79( 88.45%)d 4.24( 9.19%) + f 0.09( 0.19%) + 0.0000 -0.0144 0.1407 0.0408 0.0015 + -0.0151 0.4295 -0.0665 0.0008 -0.8307 + 0.0721 0.0000 0.0000 0.0000 0.0074 + -0.2773 0.0000 0.0000 0.0000 0.0000 + 0.0153 -0.1156 -0.0314 -0.0192 0.0000 + -0.0311 0.0266 0.0000 0.0000 -0.0129 + 0.0087 + 203. (0.00131) RY ( 3) C 5 s( 0.00%)p 1.00( 94.92%)d 0.05( 4.80%) + f 0.00( 0.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0032 0.9545 0.1951 0.0000 + 0.0000 -0.0850 0.1741 0.1023 0.0024 + 0.0000 0.0000 0.0000 0.0000 -0.0461 + 0.0000 0.0000 -0.0243 0.0055 0.0000 + 0.0000 + 204. (0.00057) RY ( 4) C 5 s( 79.58%)p 0.22( 17.40%)d 0.02( 1.68%) + f 0.02( 1.34%) + 0.0000 0.0059 0.8898 -0.0631 -0.0098 + -0.0015 0.0656 0.0663 0.0189 0.1537 + -0.3759 0.0000 0.0000 0.0000 0.1061 + -0.0414 0.0000 0.0000 0.0000 0.0000 + -0.0301 0.0448 0.0299 -0.0065 0.0000 + -0.0155 0.0396 0.0000 0.0000 -0.0138 + 0.1069 + 205. (0.00053) RY ( 5) C 5 s( 0.00%)p 1.00( 2.34%)d39.98( 93.54%) + f 1.76( 4.12%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0096 0.1231 0.0903 0.0000 + 0.0000 0.7734 -0.1150 -0.5296 0.2084 + 0.0000 0.0000 0.0000 0.0000 -0.0101 + 0.0000 0.0000 -0.1815 -0.0907 0.0000 + 0.0000 + 206. (0.00034) RY ( 6) C 5 s( 0.00%)p 1.00( 0.10%)d99.99( 97.97%) + f19.80( 1.93%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0042 -0.0285 -0.0121 0.0000 + 0.0000 0.5693 0.0296 0.6946 -0.4150 + -0.0001 -0.0001 0.0000 0.0000 0.0150 + 0.0000 0.0000 -0.1355 0.0269 0.0000 + 0.0000 + 207. (0.00033) RY ( 7) C 5 s( 8.24%)p 2.29( 18.88%)d 8.44( 69.54%) + f 0.41( 3.34%) + 0.0000 -0.0026 -0.1920 0.2131 0.0102 + -0.0034 0.1859 0.1813 -0.0008 -0.0446 + -0.3456 0.0000 0.0000 0.0000 0.1889 + 0.0138 0.0001 0.0000 0.0001 -0.0001 + 0.5077 0.6140 -0.1251 -0.0955 0.0000 + 0.1478 0.0507 0.0000 0.0000 -0.0583 + 0.0750 + 208. (0.00028) RY ( 8) C 5 s( 5.66%)p 2.26( 12.79%)d13.09( 74.08%) + f 1.32( 7.47%) + 0.0000 -0.0019 -0.0744 0.2244 -0.0267 + -0.0012 -0.0393 -0.1737 -0.0007 0.2283 + -0.2099 0.0000 0.0000 0.0000 -0.4585 + -0.6950 0.0000 0.0000 0.0000 0.0000 + -0.0023 -0.0426 -0.1972 -0.0824 0.0000 + -0.0801 0.1845 0.0000 0.0000 -0.1819 + -0.0348 + 209. (0.00014) RY ( 9) C 5 s( 17.00%)p 2.50( 42.44%)d 1.26( 21.50%) + f 1.12( 19.06%) + 0.0000 -0.0032 0.2560 0.3232 -0.0046 + -0.0070 0.1142 -0.5616 -0.0004 0.0567 + 0.3043 0.0000 0.0000 0.0000 -0.1740 + 0.2882 0.0000 0.0000 0.0000 0.0000 + 0.0776 0.2573 -0.1030 -0.1373 0.0000 + 0.0516 -0.0670 0.0000 0.0000 -0.0327 + -0.4271 + 210. (0.00012) RY (10) C 5 s( 2.63%)p 4.62( 12.17%)d 5.25( 13.83%) + f27.10( 71.37%) + 0.0000 0.0054 0.0543 0.1508 -0.0248 + 0.0097 0.0759 0.0036 0.0027 0.0269 + 0.3392 0.0000 0.0000 0.0000 -0.1122 + 0.1122 0.0000 0.0000 0.0000 0.0000 + -0.2514 0.2153 -0.0316 -0.0506 0.0000 + 0.0563 0.0046 0.0000 0.0000 -0.4967 + 0.6811 + 211. (0.00009) RY (11) C 5 s( 0.00%)p 1.00( 5.34%)d15.28( 81.64%) + f 2.44( 13.02%) + 212. (0.00009) RY (12) C 5 s( 42.77%)p 0.50( 21.38%)d 0.62( 26.41%) + f 0.22( 9.44%) + 213. (0.00006) RY (13) C 5 s( 9.12%)p 6.11( 55.69%)d 2.66( 24.21%) + f 1.21( 10.99%) + 214. (0.00002) RY (14) C 5 s( 3.37%)p 3.68( 12.41%)d17.71( 59.69%) + f 7.28( 24.52%) + 215. (0.00002) RY (15) C 5 s( 0.00%)p 1.00( 7.41%)d10.17( 75.40%) + f 2.32( 17.19%) + 216. (0.00001) RY (16) C 5 s( 0.17%)p99.99( 18.88%)d99.99( 77.78%) + f18.48( 3.16%) + 217. (0.00001) RY (17) C 5 s( 20.19%)p 0.07( 1.47%)d 3.86( 77.96%) + f 0.02( 0.38%) + 218. (0.00001) RY (18) C 5 s( 7.77%)p 0.70( 5.42%)d 2.90( 22.54%) + f 8.28( 64.27%) + 219. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 52.80%)d 0.15( 7.85%) + f 0.75( 39.35%) + 220. (0.00000) RY (20) C 5 s( 4.32%)p 0.09( 0.38%)d 8.24( 35.55%) + f13.84( 59.75%) + 221. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 35.57%)d 0.12( 4.16%) + f 1.69( 60.26%) + 222. (0.00000) RY (22) C 5 s( 2.84%)p 0.10( 0.28%)d17.25( 49.02%) + f16.84( 47.86%) + 223. (0.00000) RY (23) C 5 s( 9.75%)p 0.06( 0.62%)d 2.63( 25.69%) + f 6.55( 63.93%) + 224. (0.00000) RY (24) C 5 s( 0.00%)p 1.00( 1.50%)d14.01( 20.99%) + f51.74( 77.52%) + 225. (0.00000) RY (25) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 13.63%) + f99.99( 86.28%) + 226. (0.00000) RY (26) C 5 s( 82.66%)p 0.00( 0.33%)d 0.05( 4.40%) + f 0.15( 12.61%) + 227. (0.00423) RY ( 1) C 6 s( 3.08%)p27.41( 84.36%)d 4.00( 12.32%) + f 0.08( 0.23%) + 0.0000 -0.0028 0.1736 0.0248 0.0029 + 0.0153 -0.5309 0.0755 0.0002 0.7455 + -0.0079 0.0000 0.0000 0.0000 -0.0735 + 0.3423 0.0000 0.0000 0.0000 0.0000 + -0.0062 -0.0231 -0.0007 -0.0097 0.0000 + 0.0145 -0.0363 0.0000 0.0000 -0.0189 + 0.0215 + 228. (0.00205) RY ( 2) C 6 s( 6.50%)p12.92( 83.96%)d 1.35( 8.80%) + f 0.11( 0.73%) + 0.0000 -0.0130 0.2494 0.0510 0.0060 + -0.0053 0.7714 0.0452 0.0101 0.4913 + -0.0316 0.0000 0.0000 0.0000 -0.0110 + -0.0061 0.0000 0.0000 0.0000 0.0000 + -0.0630 0.2841 0.0488 0.0284 0.0000 + 0.0007 -0.0134 0.0000 0.0000 -0.0601 + 0.0594 + 229. (0.00184) RY ( 3) C 6 s( 0.00%)p 1.00( 94.92%)d 0.05( 4.60%) + f 0.01( 0.49%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0097 0.9522 -0.2059 0.0000 + 0.0000 -0.0441 0.1296 -0.0515 -0.1568 + 0.0000 0.0000 0.0000 0.0000 -0.0622 + 0.0000 0.0000 -0.0248 -0.0195 0.0000 + 0.0000 + 230. (0.00064) RY ( 4) C 6 s( 52.71%)p 0.30( 15.60%)d 0.58( 30.49%) + f 0.02( 1.20%) + 0.0000 0.0048 0.7187 -0.1011 -0.0172 + -0.0113 -0.2377 0.0463 -0.0135 -0.2051 + 0.2345 0.0000 0.0000 0.0000 0.2233 + -0.2054 0.0000 0.0000 0.0000 0.0000 + 0.1597 0.4327 -0.0134 -0.0012 0.0000 + -0.0917 -0.0132 0.0000 0.0000 -0.0200 + 0.0550 + 231. (0.00049) RY ( 5) C 6 s( 0.00%)p 1.00( 1.67%)d56.79( 94.73%) + f 2.16( 3.60%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0025 0.0379 0.1234 0.0000 + 0.0000 0.7286 -0.0218 0.5427 -0.3485 + 0.0000 0.0000 0.0000 0.0000 -0.0444 + 0.0000 0.0000 0.1815 0.0337 0.0000 + 0.0000 + 232. (0.00033) RY ( 6) C 6 s( 10.91%)p 1.27( 13.82%)d 6.39( 69.74%) + f 0.51( 5.53%) + 0.0000 0.0002 -0.1929 0.2681 -0.0051 + -0.0039 -0.0100 0.2791 -0.0011 -0.2423 + 0.0385 0.0000 0.0000 0.0000 -0.3770 + 0.4639 0.0000 0.0001 0.0000 0.0000 + 0.1088 0.5469 -0.1542 -0.0736 0.0000 + -0.0473 -0.1451 0.0000 0.0000 0.0437 + 0.1734 + 233. (0.00032) RY ( 7) C 6 s( 0.00%)p 1.00( 5.59%)d16.04( 89.64%) + f 0.85( 4.77%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0120 -0.0727 0.2246 0.0000 + 0.0000 -0.1809 0.9046 0.2109 0.0295 + 0.0000 0.0000 0.0000 0.0000 -0.0945 + 0.0000 0.0000 0.1277 -0.1499 0.0000 + 0.0000 + 234. (0.00021) RY ( 8) C 6 s( 8.61%)p 2.88( 24.81%)d 4.83( 41.61%) + f 2.90( 24.97%) + 0.0000 -0.0122 -0.2010 0.2134 -0.0060 + 0.0009 -0.0896 -0.2105 0.0085 0.1558 + -0.4140 0.0000 0.0000 0.0000 0.2035 + -0.3039 0.0000 0.0000 0.0000 0.0000 + 0.3866 0.1520 -0.2898 -0.1606 0.0000 + -0.2437 0.1534 0.0000 0.0000 -0.1214 + 0.3899 + 235. (0.00015) RY ( 9) C 6 s( 0.00%)p 1.00( 0.06%)d99.99( 81.18%) + f99.99( 18.76%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0093 -0.0003 -0.0216 0.0000 + 0.0000 -0.5211 -0.2919 0.6481 -0.1871 + 0.0000 0.0000 0.0000 0.0000 -0.0460 + 0.0000 0.0000 -0.1627 -0.3988 0.0000 + 0.0000 + 236. (0.00012) RY (10) C 6 s( 25.09%)p 0.60( 15.15%)d 1.70( 42.61%) + f 0.68( 17.15%) + 0.0000 -0.0119 0.3784 0.3274 0.0186 + -0.0155 0.0152 0.2193 0.0010 -0.0980 + -0.3056 0.0000 0.0000 0.0000 -0.2856 + -0.0734 0.0000 0.0000 0.0000 0.0000 + -0.2611 -0.2403 -0.3815 -0.2601 0.0000 + -0.1575 0.2471 0.0000 0.0000 -0.0088 + -0.2924 + 237. (0.00008) RY (11) C 6 s( 11.11%)p 4.22( 46.85%)d 2.08( 23.07%) + f 1.71( 18.97%) + 238. (0.00006) RY (12) C 6 s( 7.76%)p 4.61( 35.72%)d 4.15( 32.21%) + f 3.13( 24.31%) + 239. (0.00004) RY (13) C 6 s( 1.81%)p 6.53( 11.84%)d 8.40( 15.23%) + f39.20( 71.11%) + 240. (0.00002) RY (14) C 6 s( 45.78%)p 0.80( 36.40%)d 0.37( 16.82%) + f 0.02( 0.99%) + 241. (0.00002) RY (15) C 6 s( 0.00%)p 1.00( 4.82%)d18.70( 90.10%) + f 1.05( 5.08%) + 242. (0.00001) RY (16) C 6 s( 5.63%)p 1.22( 6.89%)d 8.64( 48.62%) + f 6.91( 38.87%) + 243. (0.00001) RY (17) C 6 s( 8.11%)p 0.85( 6.87%)d 9.63( 78.08%) + f 0.86( 6.95%) + 244. (0.00001) RY (18) C 6 s( 12.33%)p 0.37( 4.56%)d 5.56( 68.55%) + f 1.18( 14.56%) + 245. (0.00000) RY (19) C 6 s( 1.46%)p 6.34( 9.27%)d 8.24( 12.05%) + f52.84( 77.22%) + 246. (0.00000) RY (20) C 6 s( 94.92%)p 0.00( 0.14%)d 0.01( 0.91%) + f 0.04( 4.02%) + 247. (0.00000) RY (21) C 6 s( 1.63%)p 1.32( 2.16%)d50.82( 83.00%) + f 8.09( 13.21%) + 248. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 13.74%)d 0.53( 7.31%) + f 5.75( 78.95%) + 249. (0.00000) RY (23) C 6 s( 2.72%)p 0.66( 1.80%)d 5.75( 15.64%) + f29.33( 79.84%) + 250. (0.00000) RY (24) C 6 s( 0.00%)p 1.00( 38.24%)d 0.48( 18.29%) + f 1.14( 43.48%) + 251. (0.00000) RY (25) C 6 s( 0.00%)p 1.00( 0.41%)d11.72( 4.80%) + f99.99( 94.79%) + 252. (0.00000) RY (26) C 6 s( 0.00%)p 1.00( 40.64%)d 0.23( 9.32%) + f 1.23( 50.04%) + 253. (0.00463) RY ( 1) C 7 s( 1.32%)p68.01( 89.69%)d 6.47( 8.54%) + f 0.34( 0.45%) + 0.0000 0.0057 0.0998 -0.0565 0.0017 + -0.0037 -0.7465 -0.0134 0.0267 -0.5820 + -0.0063 0.0000 0.0000 0.0000 -0.1045 + -0.1989 0.0000 0.0000 0.0000 0.0000 + -0.0487 0.1721 -0.0492 -0.0218 0.0000 + 0.0266 0.0213 0.0000 0.0000 -0.0289 + 0.0503 + 254. (0.00227) RY ( 2) C 7 s( 2.65%)p33.86( 89.88%)d 1.92( 5.11%) + f 0.89( 2.35%) + 0.0000 0.0086 0.1618 -0.0168 -0.0025 + 0.0250 0.6251 -0.0413 0.0048 -0.7106 + 0.0269 0.0000 0.0000 0.0000 0.0167 + -0.2001 0.0000 0.0000 0.0000 0.0000 + 0.0026 0.0590 0.0790 0.0320 0.0000 + 0.0025 0.0221 0.0000 0.0000 0.0416 + -0.1460 + 255. (0.00121) RY ( 3) C 7 s( 0.00%)p 1.00( 89.66%)d 0.10( 8.94%) + f 0.02( 1.40%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0083 0.9248 0.2030 0.0000 + 0.0000 0.0637 -0.1443 -0.2531 0.0205 + 0.0000 0.0000 0.0000 0.0000 -0.0450 + 0.0000 0.0000 0.0611 -0.0910 0.0000 + 0.0000 + 256. (0.00083) RY ( 4) C 7 s( 75.62%)p 0.12( 8.85%)d 0.17( 13.17%) + f 0.03( 2.36%) + 0.0000 0.0003 0.8632 -0.1054 -0.0027 + 0.0057 0.0414 -0.1746 0.0003 0.2360 + -0.0231 0.0000 0.0000 0.0000 -0.2942 + -0.0272 0.0000 0.0000 0.0000 0.0000 + 0.0537 0.2004 0.0373 0.0018 0.0000 + 0.0260 -0.0180 0.0000 0.0000 0.0102 + 0.1500 + 257. (0.00035) RY ( 5) C 7 s( 0.00%)p 1.00( 0.69%)d99.99( 97.77%) + f 2.23( 1.54%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0128 -0.0620 -0.0541 0.0000 + 0.0000 0.7544 -0.4640 0.1861 0.3982 + 0.0000 0.0000 0.0000 0.0000 0.0167 + 0.0000 0.0000 -0.1230 -0.0043 0.0000 + 0.0000 + 258. (0.00033) RY ( 6) C 7 s( 1.26%)p45.75( 57.49%)d32.43( 40.76%) + f 0.39( 0.50%) + 0.0000 -0.0093 -0.0066 0.1046 0.0387 + 0.0149 -0.0025 -0.7552 -0.0013 -0.0625 + -0.0226 0.0000 0.0000 0.0000 0.2088 + 0.2667 0.0000 0.0000 0.0000 0.0000 + -0.5046 -0.0086 -0.1758 -0.0848 0.0000 + 0.0209 -0.0654 0.0000 0.0000 0.0106 + 0.0109 + 259. (0.00022) RY ( 7) C 7 s( 1.98%)p 7.85( 15.57%)d40.78( 80.90%) + f 0.78( 1.54%) + 0.0000 -0.0001 0.0513 0.1258 -0.0372 + -0.0378 -0.0581 -0.2805 0.0127 -0.0575 + 0.2623 0.0000 0.0000 0.0000 0.3991 + 0.2016 0.0000 0.0000 0.0000 0.0000 + 0.7458 0.1917 -0.1130 -0.0575 0.0000 + -0.0253 0.0326 0.0000 0.0000 -0.1081 + -0.0447 + 260. (0.00014) RY ( 8) C 7 s( 0.00%)p 1.00( 9.33%)d 9.34( 87.19%) + f 0.37( 3.47%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0133 0.3000 -0.0563 0.0000 + 0.0000 -0.0900 0.4050 0.7920 0.2694 + 0.0000 0.0000 0.0000 0.0000 -0.1066 + 0.0000 0.0000 -0.1502 0.0287 0.0000 + 0.0000 + 261. (0.00010) RY ( 9) C 7 s( 12.58%)p 3.36( 42.24%)d 3.08( 38.71%) + f 0.51( 6.47%) + 0.0000 0.0129 0.2978 0.1827 -0.0595 + -0.0139 -0.0731 0.2574 0.0160 -0.0484 + -0.5899 0.0000 0.0000 0.0000 0.5730 + 0.1264 0.0000 0.0000 0.0000 0.0000 + -0.0864 -0.0552 0.1651 0.0705 0.0000 + -0.1423 -0.0966 0.0000 0.0000 -0.1818 + -0.0458 + 262. (0.00004) RY (10) C 7 s( 5.85%)p 1.78( 10.43%)d 8.34( 48.74%) + f 5.98( 34.98%) + 263. (0.00004) RY (11) C 7 s( 0.00%)p 1.00( 2.54%)d35.68( 90.80%) + f 2.62( 6.66%) + 264. (0.00003) RY (12) C 7 s( 6.19%)p 2.31( 14.31%)d 3.33( 20.59%) + f 9.52( 58.92%) + 265. (0.00001) RY (13) C 7 s( 0.25%)p71.92( 18.23%)d99.99( 31.20%) + f99.99( 50.32%) + 266. (0.00001) RY (14) C 7 s( 17.87%)p 1.08( 19.36%)d 1.19( 21.27%) + f 2.32( 41.49%) + 267. (0.00001) RY (15) C 7 s( 9.59%)p 2.32( 22.23%)d 6.50( 62.37%) + f 0.60( 5.80%) + 268. (0.00000) RY (16) C 7 s( 0.00%)p 1.00( 7.77%)d 0.72( 5.56%) + f11.15( 86.67%) + 269. (0.00000) RY (17) C 7 s( 14.07%)p 0.23( 3.17%)d 5.43( 76.44%) + f 0.45( 6.32%) + 270. (0.00000) RY (18) C 7 s( 41.50%)p 0.08( 3.15%)d 1.28( 53.31%) + f 0.05( 2.04%) + 271. (0.00000) RY (19) C 7 s( 9.42%)p 0.23( 2.21%)d 7.61( 71.65%) + f 1.78( 16.72%) + 272. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 3.81%)d15.00( 57.16%) + f10.24( 39.03%) + 273. (0.00000) RY (21) C 7 s( 50.32%)p 0.00( 0.16%)d 0.09( 4.71%) + f 0.89( 44.82%) + 274. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 8.85%)d 3.68( 32.56%) + f 6.62( 58.58%) + 275. (0.00000) RY (23) C 7 s( 12.01%)p 0.19( 2.28%)d 1.52( 18.28%) + f 5.61( 67.43%) + 276. (0.00000) RY (24) C 7 s( 37.70%)p 0.03( 1.11%)d 0.10( 3.85%) + f 1.52( 57.35%) + 277. (0.00000) RY (25) C 7 s( 0.00%)p 1.00( 14.10%)d 0.84( 11.79%) + f 5.25( 74.10%) + 278. (0.00000) RY (26) C 7 s( 0.00%)p 1.00( 63.32%)d 0.13( 8.19%) + f 0.45( 28.49%) + 279. (0.00202) RY ( 1) C 8 s( 0.33%)p99.99( 85.45%)d41.90( 13.79%) + f 1.29( 0.42%) + 0.0000 -0.0110 0.0387 0.0406 -0.0044 + -0.0018 -0.0161 -0.0032 -0.0134 -0.9236 + 0.0312 0.0000 0.0000 0.0000 -0.0053 + -0.0526 0.0000 0.0000 0.0000 0.0000 + -0.0154 0.3486 -0.1132 0.0232 0.0000 + -0.0042 -0.0603 0.0000 0.0000 -0.0085 + -0.0227 + 280. (0.00114) RY ( 2) C 8 s( 0.01%)p99.99( 96.69%)d99.99( 2.46%) + f62.26( 0.84%) + 0.0000 -0.0005 0.0111 0.0033 0.0008 + 0.0144 -0.9764 -0.1127 -0.0020 0.0231 + -0.0071 0.0000 0.0000 0.0000 0.0467 + 0.1455 0.0000 0.0000 0.0000 0.0000 + -0.0050 0.0339 -0.0087 0.0023 0.0000 + 0.0114 -0.0044 0.0000 0.0000 0.0894 + -0.0159 + 281. (0.00079) RY ( 3) C 8 s( 0.00%)p 1.00( 73.47%)d 0.35( 25.61%) + f 0.01( 0.92%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0179 0.6973 -0.4981 0.0000 + 0.0000 0.0218 -0.0120 0.4051 -0.3023 + 0.0000 0.0000 0.0000 0.0000 0.0445 + 0.0000 0.0000 -0.0841 0.0117 0.0000 + 0.0000 + 282. (0.00047) RY ( 4) C 8 s( 0.00%)p 1.00( 0.03%)d99.99( 98.45%) + f59.01( 1.52%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0011 -0.0144 -0.0071 0.0000 + 0.0000 0.9780 -0.1618 -0.0431 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0025 + 0.0000 0.0000 -0.0243 -0.1210 0.0000 + 0.0000 + 283. (0.00045) RY ( 5) C 8 s( 73.47%)p 0.18( 13.28%)d 0.17( 12.13%) + f 0.02( 1.12%) + 0.0000 0.0019 0.8562 -0.0398 -0.0028 + -0.0001 0.0004 -0.0240 0.0112 -0.0696 + 0.3568 0.0000 0.0000 0.0000 0.0013 + 0.0254 0.0000 0.0000 0.0000 0.0000 + 0.1680 -0.2951 -0.0035 0.0733 0.0000 + 0.0076 0.0668 0.0000 0.0000 -0.0183 + -0.0794 + 284. (0.00025) RY ( 6) C 8 s( 0.04%)p99.99( 37.99%)d99.99( 58.06%) + f99.99( 3.91%) + 0.0000 0.0003 0.0164 0.0090 0.0017 + 0.0179 0.0469 0.6136 0.0000 -0.0298 + -0.0044 0.0000 0.0000 0.0000 0.5948 + 0.4740 0.0000 0.0000 0.0000 0.0000 + -0.0137 0.0239 0.0340 -0.0161 0.0000 + 0.0509 0.0059 0.0000 0.0000 0.1906 + -0.0139 + 285. (0.00018) RY ( 7) C 8 s( 0.51%)p48.61( 24.98%)d99.99( 68.17%) + f12.32( 6.33%) + 0.0000 -0.0050 0.0621 -0.0307 -0.0178 + 0.0018 0.0310 -0.0181 -0.0089 0.2272 + 0.4437 0.0000 0.0000 0.0000 0.0057 + 0.0196 0.0000 0.0000 0.0000 0.0000 + -0.6380 0.3896 -0.3158 0.1507 0.0000 + -0.0008 -0.0965 0.0000 0.0000 -0.0131 + -0.2321 + 286. (0.00014) RY ( 8) C 8 s( 0.00%)p 1.00( 19.85%)d 3.68( 72.96%) + f 0.36( 7.19%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0156 -0.4188 -0.1511 0.0000 + 0.0000 0.0272 0.0154 0.7689 0.3706 + 0.0000 0.0000 0.0000 0.0000 -0.1010 + 0.0000 0.0000 -0.2464 0.0322 0.0000 + 0.0000 + 287. (0.00005) RY ( 9) C 8 s( 24.73%)p 1.50( 37.13%)d 0.81( 20.05%) + f 0.73( 18.10%) + 288. (0.00003) RY (10) C 8 s( 0.91%)p44.36( 40.47%)d50.87( 46.40%) + f13.39( 12.22%) + 289. (0.00002) RY (11) C 8 s( 0.00%)p 1.00( 44.44%)d 1.18( 52.49%) + f 0.07( 3.07%) + 290. (0.00002) RY (12) C 8 s( 9.39%)p 0.34( 3.22%)d 5.08( 47.70%) + f 4.22( 39.69%) + 291. (0.00001) RY (13) C 8 s( 5.28%)p 3.57( 18.85%)d10.12( 53.46%) + f 4.24( 22.41%) + 292. (0.00001) RY (14) C 8 s( 0.00%)p 1.00( 2.92%)d32.25( 94.18%) + f 0.99( 2.90%) + 293. (0.00001) RY (15) C 8 s( 2.05%)p 9.64( 19.75%)d32.01( 65.56%) + f 6.18( 12.65%) + 294. (0.00000) RY (16) C 8 s( 61.23%)p 0.04( 2.45%)d 0.22( 13.39%) + f 0.37( 22.94%) + 295. (0.00000) RY (17) C 8 s( 16.70%)p 0.33( 5.59%)d 1.05( 17.56%) + f 3.60( 60.15%) + 296. (0.00000) RY (18) C 8 s( 8.09%)p 0.51( 4.11%)d 7.06( 57.12%) + f 3.80( 30.69%) + 297. (0.00000) RY (19) C 8 s( 1.04%)p 0.66( 0.69%)d 7.18( 7.43%) + f87.78( 90.85%) + 298. (0.00000) RY (20) C 8 s( 28.29%)p 0.01( 0.16%)d 1.34( 37.97%) + f 1.19( 33.58%) + 299. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 49.39%)d 0.67( 33.29%) + f 0.35( 17.33%) + 300. (0.00000) RY (22) C 8 s( 46.24%)p 0.11( 5.14%)d 0.74( 34.27%) + f 0.31( 14.34%) + 301. (0.00000) RY (23) C 8 s( 0.00%)p 1.00( 2.50%)d 3.60( 8.99%) + f35.45( 88.52%) + 302. (0.00000) RY (24) C 8 s( 21.77%)p 0.20( 4.35%)d 2.03( 44.18%) + f 1.36( 29.71%) + 303. (0.00000) RY (25) C 8 s( 0.00%)p 1.00( 1.90%)d 2.78( 5.27%) + f48.91( 92.83%) + 304. (0.00000) RY (26) C 8 s( 0.00%)p 1.00( 5.60%)d 1.55( 8.69%) + f15.31( 85.71%) + 305. (0.00452) RY ( 1) C 9 s( 3.44%)p25.06( 86.09%)d 2.99( 10.27%) + f 0.06( 0.21%) + 0.0000 -0.0033 0.1852 0.0015 0.0053 + -0.0151 0.6391 0.0290 0.0022 0.6718 + 0.0083 0.0000 0.0000 0.0000 -0.0360 + -0.3127 0.0000 0.0000 0.0000 0.0000 + 0.0065 0.0591 0.0009 -0.0078 0.0000 + -0.0222 -0.0310 0.0000 0.0000 0.0227 + 0.0109 + 306. (0.00188) RY ( 2) C 9 s( 9.38%)p 8.35( 78.30%)d 1.21( 11.35%) + f 0.10( 0.97%) + 0.0000 -0.0121 0.3042 0.0326 0.0056 + 0.0084 -0.6728 -0.0213 0.0084 0.5736 + -0.0261 0.0000 0.0000 0.0000 -0.0068 + 0.1013 0.0000 0.0000 0.0000 0.0000 + -0.0683 0.3082 0.0518 0.0290 0.0000 + 0.0029 -0.0181 0.0000 0.0000 0.0848 + 0.0471 + 307. (0.00181) RY ( 3) C 9 s( 0.00%)p 1.00( 93.90%)d 0.06( 5.55%) + f 0.01( 0.55%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0067 0.9499 -0.1912 0.0000 + 0.0000 0.0524 -0.1732 -0.0862 -0.1238 + 0.0000 0.0000 0.0000 0.0000 -0.0677 + 0.0000 0.0000 -0.0202 0.0237 0.0000 + 0.0000 + 308. (0.00059) RY ( 4) C 9 s( 54.15%)p 0.32( 17.36%)d 0.51( 27.63%) + f 0.02( 0.85%) + 0.0000 0.0049 0.7259 -0.1183 -0.0216 + 0.0085 0.2390 -0.0349 -0.0157 -0.2501 + 0.2290 0.0000 0.0000 0.0000 0.3079 + 0.3763 0.0000 0.0000 0.0000 0.0000 + 0.0538 0.1895 0.0225 0.0254 0.0000 + 0.0866 0.0124 0.0000 0.0000 0.0150 + -0.0258 + 309. (0.00049) RY ( 5) C 9 s( 0.00%)p 1.00( 1.40%)d67.70( 94.60%) + f 2.87( 4.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0145 0.0508 0.1058 0.0000 + 0.0000 -0.5796 -0.0976 0.6862 -0.3602 + 0.0000 0.0000 0.0000 0.0000 -0.0655 + 0.0000 0.0000 0.1865 -0.0312 0.0000 + 0.0000 + 310. (0.00037) RY ( 6) C 9 s( 6.82%)p 2.66( 18.15%)d10.10( 68.93%) + f 0.89( 6.09%) + 0.0000 0.0017 -0.0156 0.2606 -0.0095 + 0.0049 0.0303 0.3044 -0.0036 -0.2529 + 0.1547 0.0000 0.0000 0.0000 -0.2765 + -0.2721 0.0000 0.0000 0.0000 0.0000 + 0.2256 0.6805 -0.1456 -0.0601 0.0000 + 0.0494 -0.1515 0.0000 0.0000 0.0142 + 0.1879 + 311. (0.00029) RY ( 7) C 9 s( 0.00%)p 1.00( 7.35%)d12.09( 88.83%) + f 0.52( 3.83%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0027 0.0934 -0.2544 0.0000 + 0.0000 -0.2385 0.8842 -0.1044 -0.1966 + 0.0000 0.0000 0.0000 0.0000 0.0811 + 0.0000 0.0000 -0.1441 -0.1046 0.0000 + 0.0000 + 312. (0.00021) RY ( 8) C 9 s( 7.92%)p 2.36( 18.68%)d 5.49( 43.52%) + f 3.77( 29.88%) + 0.0000 0.0124 0.2454 -0.1373 0.0050 + 0.0016 -0.1195 0.1828 -0.0074 -0.1211 + 0.3527 0.0000 0.0000 0.0000 -0.3133 + -0.3374 0.0000 0.0000 0.0000 0.0000 + -0.3374 -0.1140 0.2765 0.1412 0.0000 + -0.2464 -0.0886 0.0000 0.0000 -0.2981 + -0.3760 + 313. (0.00015) RY ( 9) C 9 s( 0.00%)p 1.00( 0.05%)d99.99( 78.87%) + f99.99( 21.08%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0096 0.0090 0.0179 0.0000 + 0.0000 0.6573 0.2346 0.4969 -0.2340 + 0.0000 0.0000 0.0000 0.0000 -0.0422 + 0.0000 0.0000 -0.0673 0.4522 0.0000 + 0.0000 + 314. (0.00013) RY (10) C 9 s( 28.09%)p 0.70( 19.67%)d 1.29( 36.32%) + f 0.57( 15.92%) + 0.0000 -0.0113 0.3470 0.4002 0.0133 + 0.0143 -0.0181 0.2497 0.0017 -0.0360 + -0.3640 0.0000 0.0000 0.0000 -0.2876 + 0.0408 0.0000 0.0000 0.0000 0.0000 + -0.1104 -0.2540 -0.3644 -0.2633 0.0000 + 0.2145 0.2325 0.0000 0.0000 -0.1149 + -0.2145 + 315. (0.00007) RY (11) C 9 s( 6.57%)p 4.21( 27.68%)d 3.69( 24.27%) + f 6.31( 41.48%) + 316. (0.00004) RY (12) C 9 s( 1.14%)p11.39( 12.93%)d18.51( 21.01%) + f57.20( 64.93%) + 317. (0.00004) RY (13) C 9 s( 18.22%)p 2.44( 44.37%)d 1.62( 29.59%) + f 0.43( 7.83%) + 318. (0.00002) RY (14) C 9 s( 31.07%)p 1.01( 31.36%)d 1.06( 33.05%) + f 0.15( 4.52%) + 319. (0.00001) RY (15) C 9 s( 0.00%)p 1.00( 5.01%)d18.46( 92.49%) + f 0.50( 2.50%) + 320. (0.00001) RY (16) C 9 s( 10.84%)p 0.62( 6.70%)d 7.13( 77.31%) + f 0.48( 5.15%) + 321. (0.00001) RY (17) C 9 s( 3.67%)p 6.38( 23.41%)d 9.57( 35.09%) + f10.32( 37.83%) + 322. (0.00000) RY (18) C 9 s( 16.18%)p 0.24( 3.88%)d 4.29( 69.37%) + f 0.65( 10.57%) + 323. (0.00000) RY (19) C 9 s( 3.03%)p 3.07( 9.29%)d 9.99( 30.28%) + f18.95( 57.41%) + 324. (0.00000) RY (20) C 9 s( 1.54%)p 0.09( 0.14%)d22.46( 34.58%) + f41.41( 63.74%) + 325. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 24.79%)d 0.55( 13.55%) + f 2.49( 61.66%) + 326. (0.00000) RY (22) C 9 s( 2.04%)p 1.03( 2.11%)d22.05( 44.96%) + f24.96( 50.89%) + 327. (0.00000) RY (23) C 9 s( 0.00%)p 1.00( 41.25%)d 0.06( 2.50%) + f 1.36( 56.25%) + 328. (0.00000) RY (24) C 9 s( 0.00%)p 1.00( 0.08%)d99.99( 19.59%) + f99.99( 80.33%) + 329. (0.00000) RY (25) C 9 s( 96.09%)p 0.00( 0.10%)d 0.02( 2.23%) + f 0.02( 1.57%) + 330. (0.00000) RY (26) C 9 s( 0.00%)p 1.00( 26.27%)d 0.15( 3.98%) + f 2.65( 69.75%) + 331. (0.00402) RY ( 1) C 10 s( 0.89%)p99.99( 89.29%)d10.73( 9.55%) + f 0.30( 0.27%) + 0.0000 -0.0070 0.0831 0.0440 0.0034 + 0.0032 -0.2444 0.0264 -0.0240 0.9120 + -0.0046 0.0000 0.0000 0.0000 -0.0018 + -0.1305 0.0000 0.0000 0.0000 0.0000 + 0.0127 -0.2760 -0.0361 -0.0292 0.0000 + 0.0198 -0.0399 0.0000 0.0000 -0.0258 + -0.0076 + 332. (0.00157) RY ( 2) C 10 s( 8.18%)p10.83( 88.66%)d 0.21( 1.74%) + f 0.17( 1.42%) + 0.0000 -0.0006 0.2850 0.0245 0.0054 + -0.0301 -0.8924 0.1674 -0.0007 -0.2417 + 0.0536 0.0000 0.0000 0.0000 -0.0538 + 0.0535 0.0000 0.0000 0.0000 0.0000 + 0.0551 0.0718 0.0551 0.0204 0.0000 + -0.0111 0.0091 0.0000 0.0000 -0.0751 + -0.0912 + 333. (0.00095) RY ( 3) C 10 s( 0.00%)p 1.00( 84.12%)d 0.17( 14.25%) + f 0.02( 1.63%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0114 0.8797 0.2593 0.0000 + 0.0000 0.0897 -0.0071 -0.3396 -0.1379 + 0.0000 0.0000 0.0000 0.0000 -0.0404 + 0.0000 0.0000 0.1113 0.0480 0.0000 + 0.0000 + 334. (0.00062) RY ( 4) C 10 s( 79.69%)p 0.11( 8.83%)d 0.14( 11.29%) + f 0.00( 0.18%) + 0.0000 0.0060 0.8847 -0.1185 -0.0114 + 0.0143 0.2845 0.0061 0.0139 0.0765 + -0.0336 0.0000 0.0000 0.0000 0.1456 + 0.1390 0.0000 0.0000 0.0000 0.0000 + 0.1912 0.1736 0.0728 0.0206 0.0000 + 0.0181 0.0236 0.0000 0.0000 0.0301 + 0.0039 + 335. (0.00036) RY ( 5) C 10 s( 0.00%)p 1.00( 0.19%)d99.99( 98.79%) + f 5.51( 1.02%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0055 -0.0264 -0.0336 0.0000 + 0.0000 0.8129 -0.5070 0.1948 -0.1793 + 0.0000 0.0000 0.0000 0.0000 0.0120 + 0.0000 0.0000 0.0182 -0.0988 0.0000 + 0.0000 + 336. (0.00026) RY ( 6) C 10 s( 0.65%)p 8.55( 5.58%)d99.99( 69.00%) + f37.94( 24.77%) + 0.0000 -0.0003 -0.0277 0.0755 -0.0074 + 0.0075 -0.0136 0.2146 -0.0027 0.0501 + 0.0837 0.0000 0.0000 0.0000 -0.1288 + -0.6283 0.0000 0.0000 0.0000 0.0000 + 0.2496 0.4611 0.0524 0.0325 0.0000 + -0.0524 -0.0179 0.0000 0.0000 0.2807 + 0.4072 + 337. (0.00011) RY ( 7) C 10 s( 9.58%)p 3.64( 34.88%)d 4.87( 46.69%) + f 0.93( 8.86%) + 0.0000 -0.0010 0.2316 0.1982 -0.0534 + 0.0074 0.0901 0.2684 0.0079 -0.1302 + -0.5015 0.0000 0.0000 0.0000 -0.4161 + -0.2516 0.0000 0.0000 0.0000 0.0000 + -0.3633 -0.2177 -0.1915 -0.1199 0.0000 + 0.0914 -0.1429 0.0000 0.0000 0.1739 + -0.1721 + 338. (0.00005) RY ( 8) C 10 s( 0.68%)p 4.27( 2.92%)d99.99( 71.63%) + f36.25( 24.77%) + 339. (0.00003) RY ( 9) C 10 s( 0.00%)p 1.00( 6.08%)d13.27( 80.61%) + f 2.19( 13.31%) + 340. (0.00002) RY (10) C 10 s( 0.98%)p33.65( 32.94%)d51.09( 50.01%) + f16.42( 16.07%) + 341. (0.00002) RY (11) C 10 s( 0.00%)p 1.00( 8.07%)d11.07( 89.26%) + f 0.33( 2.68%) + 342. (0.00002) RY (12) C 10 s( 0.72%)p73.84( 53.36%)d54.92( 39.69%) + f 8.62( 6.23%) + 343. (0.00001) RY (13) C 10 s( 14.91%)p 2.71( 40.39%)d 2.66( 39.59%) + f 0.34( 5.11%) + 344. (0.00001) RY (14) C 10 s( 19.45%)p 0.45( 8.69%)d 1.69( 32.96%) + f 2.00( 38.90%) + 345. (0.00000) RY (15) C 10 s( 14.82%)p 0.69( 10.24%)d 4.57( 67.75%) + f 0.48( 7.18%) + 346. (0.00000) RY (16) C 10 s( 37.70%)p 0.39( 14.80%)d 0.61( 22.98%) + f 0.65( 24.51%) + 347. (0.00000) RY (17) C 10 s( 0.00%)p 1.00( 2.15%)d43.35( 93.06%) + f 2.23( 4.80%) + 348. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 47.05%)d 0.17( 8.04%) + f 0.95( 44.91%) + 349. (0.00000) RY (19) C 10 s( 9.18%)p 0.64( 5.84%)d 6.17( 56.61%) + f 3.09( 28.37%) + 350. (0.00000) RY (20) C 10 s( 79.08%)p 0.01( 1.15%)d 0.07( 5.75%) + f 0.18( 14.03%) + 351. (0.00000) RY (21) C 10 s( 8.05%)p 0.18( 1.44%)d 6.85( 55.15%) + f 4.39( 35.36%) + 352. (0.00000) RY (22) C 10 s( 0.00%)p 1.00( 31.75%)d 0.29( 9.09%) + f 1.86( 59.16%) + 353. (0.00000) RY (23) C 10 s( 4.73%)p 0.25( 1.19%)d 2.46( 11.65%) + f17.43( 82.43%) + 354. (0.00000) RY (24) C 10 s( 10.85%)p 0.01( 0.12%)d 0.70( 7.62%) + f 7.50( 81.41%) + 355. (0.00000) RY (25) C 10 s( 0.00%)p 1.00( 20.47%)d 0.18( 3.61%) + f 3.71( 75.92%) + 356. (0.00000) RY (26) C 10 s( 0.00%)p 1.00( 0.21%)d15.67( 3.27%) + f99.99( 96.52%) + 357. (0.00434) RY ( 1) C 11 s( 1.48%)p60.42( 89.33%)d 6.09( 9.00%) + f 0.13( 0.19%) + 0.0000 -0.0065 0.1125 0.0456 0.0008 + 0.0230 -0.9094 0.0319 -0.0061 0.2539 + -0.0137 0.0000 0.0000 0.0000 -0.0124 + -0.1558 0.0000 0.0000 0.0000 0.0000 + -0.0026 0.2510 -0.0387 -0.0327 0.0000 + 0.0406 -0.0148 0.0000 0.0000 0.0037 + -0.0055 + 358. (0.00141) RY ( 2) C 11 s( 0.40%)p99.99( 98.28%)d 1.87( 0.75%) + f 1.43( 0.57%) + 0.0000 0.0014 0.0625 -0.0090 0.0034 + -0.0121 -0.2559 0.0487 -0.0392 -0.9260 + -0.2364 0.0000 0.0000 0.0000 0.0641 + 0.0445 0.0000 0.0000 0.0000 0.0000 + 0.0189 0.0022 0.0270 0.0167 0.0000 + -0.0152 -0.0355 0.0000 0.0000 0.0458 + 0.0464 + 359. (0.00126) RY ( 3) C 11 s( 0.00%)p 1.00( 82.39%)d 0.20( 16.32%) + f 0.02( 1.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0133 0.8725 -0.2501 0.0000 + 0.0000 0.3730 0.1314 -0.0374 -0.0738 + 0.0000 0.0000 0.0000 0.0000 -0.0346 + 0.0000 0.0000 -0.0906 0.0586 0.0000 + 0.0000 + 360. (0.00046) RY ( 4) C 11 s( 82.78%)p 0.02( 1.40%)d 0.18( 15.13%) + f 0.01( 0.69%) + 0.0000 0.0083 0.9049 -0.0943 0.0021 + -0.0131 0.0408 0.0774 0.0052 0.0520 + 0.0590 0.0000 0.0000 0.0000 0.0983 + 0.0325 0.0000 0.0000 0.0000 0.0000 + -0.2421 -0.2319 0.1487 0.0778 0.0000 + -0.0545 0.0257 0.0000 0.0000 0.0222 + 0.0526 + 361. (0.00037) RY ( 5) C 11 s( 0.00%)p 1.00( 1.18%)d83.62( 98.42%) + f 0.34( 0.41%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0097 -0.1025 -0.0343 0.0000 + 0.0000 0.2405 -0.1111 0.8110 -0.5063 + 0.0000 0.0000 0.0000 0.0000 0.0090 + 0.0000 0.0000 0.0410 0.0479 0.0000 + 0.0000 + 362. (0.00029) RY ( 6) C 11 s( 0.81%)p 3.31( 2.67%)d77.00( 62.13%) + f42.62( 34.39%) + 0.0000 0.0015 0.0864 0.0232 -0.0080 + -0.0006 0.0027 0.0478 0.0016 0.0520 + -0.1475 0.0000 0.0000 0.0000 0.0972 + 0.7007 0.0000 0.0000 0.0000 0.0000 + 0.0064 0.3456 0.0330 0.0171 0.0000 + -0.0464 -0.1065 0.0000 0.0000 -0.4043 + -0.4086 + 363. (0.00007) RY ( 7) C 11 s( 7.07%)p 3.48( 24.63%)d 7.05( 49.83%) + f 2.61( 18.48%) + 364. (0.00003) RY ( 8) C 11 s( 1.59%)p54.32( 86.57%)d 1.01( 1.61%) + f 6.42( 10.23%) + 365. (0.00001) RY ( 9) C 11 s( 12.72%)p 0.95( 12.11%)d 4.82( 61.30%) + f 1.09( 13.87%) + 366. (0.00001) RY (10) C 11 s( 0.00%)p 1.00( 11.09%)d 7.97( 88.41%) + f 0.05( 0.51%) + 367. (0.00001) RY (11) C 11 s( 13.46%)p 2.90( 39.08%)d 3.40( 45.74%) + f 0.13( 1.72%) + 368. (0.00001) RY (12) C 11 s( 8.64%)p 0.56( 4.81%)d 9.55( 82.48%) + f 0.47( 4.07%) + 369. (0.00000) RY (13) C 11 s( 29.15%)p 0.63( 18.37%)d 1.46( 42.69%) + f 0.34( 9.79%) + 370. (0.00000) RY (14) C 11 s( 8.93%)p 1.33( 11.90%)d 6.65( 59.35%) + f 2.22( 19.82%) + 371. (0.00000) RY (15) C 11 s( 0.00%)p 1.00( 4.88%)d18.25( 89.11%) + f 1.23( 6.00%) + 372. (0.00000) RY (16) C 11 s( 0.00%)p 1.00( 82.08%)d 0.04( 3.16%) + f 0.18( 14.76%) + 373. (0.00000) RY (17) C 11 s( 22.52%)p 0.08( 1.79%)d 2.13( 47.93%) + f 1.23( 27.76%) + 374. (0.00000) RY (18) C 11 s( 9.88%)p 0.17( 1.66%)d 5.31( 52.52%) + f 3.64( 35.94%) + 375. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 1.52%)d38.86( 59.17%) + f25.81( 39.30%) + 376. (0.00000) RY (20) C 11 s( 48.20%)p 0.02( 1.12%)d 0.26( 12.30%) + f 0.80( 38.38%) + 377. (0.00000) RY (21) C 11 s( 0.00%)p 1.00( 1.69%)d18.43( 31.17%) + f39.69( 67.14%) + 378. (0.00000) RY (22) C 11 s( 4.95%)p 0.41( 2.02%)d 3.35( 16.57%) + f15.45( 76.47%) + 379. (0.00000) RY (23) C 11 s( 30.79%)p 0.07( 2.14%)d 0.43( 13.19%) + f 1.75( 53.88%) + 380. (0.00000) RY (24) C 11 s( 0.00%)p 1.00( 15.13%)d 0.58( 8.79%) + f 5.03( 76.08%) + 381. (0.00000) RY (25) C 11 s( 0.00%)p 1.00( 0.10%)d52.13( 5.42%) + f99.99( 94.47%) + 382. (0.00000) RY (26) C 11 s( 16.77%)p 0.15( 2.43%)d 1.62( 27.18%) + f 3.20( 53.62%) + 383. (0.00434) RY ( 1) C 12 s( 1.35%)p66.37( 89.77%)d 6.42( 8.69%) + f 0.14( 0.19%) + 0.0000 -0.0064 0.1088 0.0406 0.0014 + 0.0176 -0.6583 0.0274 0.0170 -0.6805 + -0.0012 0.0000 0.0000 0.0000 -0.0036 + 0.2903 0.0000 0.0000 0.0000 0.0000 + -0.0147 -0.0110 -0.0360 -0.0314 0.0000 + 0.0278 0.0323 0.0000 0.0000 -0.0044 + 0.0062 + 384. (0.00141) RY ( 2) C 12 s( 0.18%)p99.99( 98.53%)d 3.46( 0.63%) + f 3.65( 0.66%) + 0.0000 0.0019 0.0411 0.0112 -0.0013 + -0.0297 -0.6909 0.1610 0.0280 0.6747 + -0.1586 0.0000 0.0000 0.0000 0.0007 + -0.0071 0.0000 0.0000 0.0000 0.0000 + 0.0645 0.0278 0.0313 0.0179 0.0000 + -0.0300 0.0201 0.0000 0.0000 0.0551 + 0.0479 + 385. (0.00110) RY ( 3) C 12 s( 0.00%)p 1.00( 80.09%)d 0.23( 18.54%) + f 0.02( 1.37%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0118 0.8597 -0.2484 0.0000 + 0.0000 0.3411 0.0880 0.2054 0.1384 + 0.0000 0.0000 0.0000 0.0000 -0.0292 + 0.0000 0.0000 0.0060 -0.1131 0.0000 + 0.0000 + 386. (0.00045) RY ( 4) C 12 s( 83.41%)p 0.02( 1.45%)d 0.17( 14.52%) + f 0.01( 0.62%) + 0.0000 0.0081 0.9098 -0.0796 -0.0064 + -0.0108 0.0516 0.0795 -0.0098 -0.0093 + 0.0723 0.0000 0.0000 0.0000 -0.2414 + -0.2155 0.0000 0.0000 0.0000 0.0000 + -0.0636 -0.1004 0.1440 0.0746 0.0000 + -0.0388 -0.0414 0.0000 0.0000 0.0535 + 0.0092 + 387. (0.00037) RY ( 5) C 12 s( 0.00%)p 1.00( 2.24%)d43.52( 97.35%) + f 0.19( 0.41%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0102 -0.1343 -0.0650 0.0000 + 0.0000 0.5931 -0.3529 -0.5930 0.3815 + 0.0000 0.0000 0.0000 0.0000 0.0211 + 0.0000 0.0000 0.0563 0.0229 0.0000 + 0.0000 + 388. (0.00028) RY ( 6) C 12 s( 0.52%)p 6.56( 3.44%)d99.99( 61.50%) + f65.89( 34.53%) + 0.0000 0.0021 0.0717 0.0045 -0.0088 + -0.0005 0.0087 0.1151 -0.0004 -0.0430 + -0.1387 0.0000 0.0000 0.0000 -0.0638 + -0.0728 0.0000 0.0000 0.0000 0.0000 + 0.0690 0.7723 0.0572 0.0347 0.0000 + -0.1039 0.0715 0.0000 0.0000 -0.4173 + -0.3941 + 389. (0.00007) RY ( 7) C 12 s( 5.80%)p 4.30( 24.93%)d 8.69( 50.38%) + f 3.26( 18.89%) + 390. (0.00002) RY ( 8) C 12 s( 4.62%)p18.38( 84.84%)d 0.36( 1.66%) + f 1.92( 8.88%) + 391. (0.00001) RY ( 9) C 12 s( 2.52%)p 0.54( 1.35%)d31.37( 79.05%) + f 6.78( 17.08%) + 392. (0.00001) RY (10) C 12 s( 6.07%)p 6.42( 38.94%)d 8.50( 51.54%) + f 0.57( 3.46%) + 393. (0.00001) RY (11) C 12 s( 0.00%)p 1.00( 16.03%)d 5.17( 82.85%) + f 0.07( 1.12%) + 394. (0.00000) RY (12) C 12 s( 21.65%)p 0.52( 11.16%)d 2.82( 61.16%) + f 0.28( 6.04%) + 395. (0.00000) RY (13) C 12 s( 48.86%)p 0.11( 5.28%)d 0.66( 32.42%) + f 0.28( 13.44%) + 396. (0.00000) RY (14) C 12 s( 9.12%)p 1.81( 16.54%)d 5.90( 53.74%) + f 2.26( 20.61%) + 397. (0.00000) RY (15) C 12 s( 0.00%)p 1.00( 6.88%)d 8.41( 57.85%) + f 5.13( 35.27%) + 398. (0.00000) RY (16) C 12 s( 0.00%)p 1.00( 35.56%)d 1.65( 58.76%) + f 0.16( 5.69%) + 399. (0.00000) RY (17) C 12 s( 0.00%)p 1.00( 43.42%)d 0.76( 32.94%) + f 0.54( 23.65%) + 400. (0.00000) RY (18) C 12 s( 48.14%)p 0.03( 1.43%)d 0.22( 10.35%) + f 0.83( 40.08%) + 401. (0.00000) RY (19) C 12 s( 4.82%)p 0.23( 1.09%)d10.72( 51.63%) + f 8.81( 42.46%) + 402. (0.00000) RY (20) C 12 s( 0.00%)p 1.00( 6.02%)d 4.56( 27.42%) + f11.06( 66.56%) + 403. (0.00000) RY (21) C 12 s( 12.44%)p 0.19( 2.35%)d 1.66( 20.61%) + f 5.19( 64.60%) + 404. (0.00000) RY (22) C 12 s( 6.78%)p 2.36( 15.97%)d 7.51( 50.92%) + f 3.89( 26.33%) + 405. (0.00000) RY (23) C 12 s( 11.95%)p 0.19( 2.27%)d 3.33( 39.80%) + f 3.85( 45.98%) + 406. (0.00000) RY (24) C 12 s( 0.00%)p 1.00( 9.30%)d 0.14( 1.31%) + f 9.61( 89.39%) + 407. (0.00000) RY (25) C 12 s( 0.00%)p 1.00( 0.54%)d42.29( 22.96%) + f99.99( 76.49%) + 408. (0.00000) RY (26) C 12 s( 31.91%)p 0.03( 0.98%)d 0.35( 11.08%) + f 1.76( 56.04%) + 409. (0.00391) RY ( 1) C 13 s( 1.55%)p57.24( 88.84%)d 6.03( 9.35%) + f 0.17( 0.26%) + 0.0000 -0.0065 0.1161 0.0444 0.0050 + -0.0130 0.1682 0.0322 0.0180 -0.9262 + 0.0266 0.0000 0.0000 0.0000 0.0076 + -0.1735 0.0000 0.0000 0.0000 0.0000 + 0.0050 -0.2483 -0.0294 -0.0283 0.0000 + -0.0053 0.0418 0.0000 0.0000 -0.0138 + -0.0246 + 410. (0.00142) RY ( 2) C 13 s( 7.52%)p11.65( 87.67%)d 0.53( 3.95%) + f 0.11( 0.85%) + 0.0000 -0.0016 0.2736 0.0189 0.0044 + -0.0224 -0.9006 0.1840 -0.0142 -0.1583 + 0.0780 0.0000 0.0000 0.0000 0.1347 + 0.0940 0.0000 0.0000 0.0000 0.0000 + -0.0643 0.0834 0.0348 0.0165 0.0000 + -0.0126 -0.0129 0.0000 0.0000 -0.0646 + -0.0631 + 411. (0.00112) RY ( 3) C 13 s( 0.00%)p 1.00( 90.87%)d 0.09( 7.77%) + f 0.01( 1.36%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0140 0.9185 0.2546 0.0000 + 0.0000 -0.0424 -0.0562 0.2634 0.0585 + 0.0000 0.0000 0.0000 0.0000 -0.0519 + 0.0000 0.0000 0.0640 0.0824 0.0000 + 0.0000 + 412. (0.00065) RY ( 4) C 13 s( 79.74%)p 0.11( 8.81%)d 0.14( 11.21%) + f 0.00( 0.24%) + 0.0000 0.0053 0.8817 -0.1411 -0.0103 + 0.0188 0.2794 -0.0157 -0.0043 0.0784 + 0.0572 0.0000 0.0000 0.0000 0.0918 + 0.0868 0.0000 0.0000 0.0000 0.0000 + 0.2139 0.2217 0.0351 -0.0042 0.0000 + 0.0197 -0.0206 0.0000 0.0000 -0.0059 + 0.0395 + 413. (0.00034) RY ( 5) C 13 s( 0.00%)p 1.00( 0.11%)d99.99( 98.76%) + f10.55( 1.13%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0075 -0.0317 -0.0037 0.0000 + 0.0000 0.8009 -0.5465 0.1594 -0.1488 + 0.0000 0.0000 0.0000 0.0000 0.0022 + 0.0000 0.0000 -0.0841 0.0653 0.0000 + 0.0000 + 414. (0.00026) RY ( 6) C 13 s( 0.15%)p33.99( 5.13%)d99.99( 66.20%) + f99.99( 28.53%) + 0.0000 -0.0001 -0.0098 0.0375 0.0028 + 0.0047 0.0708 0.2116 0.0045 -0.0210 + 0.0315 0.0000 0.0000 0.0000 0.2233 + 0.6865 0.0000 0.0000 0.0000 0.0000 + -0.0457 -0.3715 0.0236 0.0140 0.0000 + -0.0787 0.0027 0.0000 0.0000 0.4217 + 0.3182 + 415. (0.00014) RY ( 7) C 13 s( 4.91%)p 7.43( 36.49%)d10.18( 50.01%) + f 1.75( 8.59%) + 0.0000 -0.0010 0.2021 0.0842 -0.0343 + 0.0066 0.0061 -0.1325 -0.0030 0.1680 + 0.5649 0.0000 0.0000 0.0000 -0.1657 + -0.1414 0.0000 0.0000 0.0000 0.0000 + -0.5272 -0.3332 -0.2202 -0.1231 0.0000 + -0.0251 0.1523 0.0000 0.0000 -0.1455 + 0.2022 + 416. (0.00011) RY ( 8) C 13 s( 0.00%)p 1.00( 10.61%)d 7.76( 82.28%) + f 0.67( 7.12%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0146 -0.2981 0.1304 0.0000 + 0.0000 -0.1998 -0.2374 0.7180 0.4593 + 0.0000 0.0000 0.0000 0.0000 0.1000 + 0.0000 0.0000 0.2334 -0.0818 0.0000 + 0.0000 + 417. (0.00005) RY ( 9) C 13 s( 10.61%)p 7.01( 74.44%)d 0.07( 0.69%) + f 1.34( 14.25%) + 418. (0.00004) RY (10) C 13 s( 14.36%)p 0.75( 10.78%)d 4.46( 63.96%) + f 0.76( 10.91%) + 419. (0.00002) RY (11) C 13 s( 2.96%)p 4.44( 13.15%)d20.76( 61.50%) + f 7.56( 22.40%) + 420. (0.00001) RY (12) C 13 s( 16.62%)p 1.97( 32.68%)d 2.68( 44.60%) + f 0.37( 6.10%) + 421. (0.00001) RY (13) C 13 s( 39.76%)p 0.37( 14.74%)d 1.05( 41.71%) + f 0.10( 3.79%) + 422. (0.00001) RY (14) C 13 s( 0.78%)p 8.18( 6.36%)d82.45( 64.10%) + f37.00( 28.77%) + 423. (0.00000) RY (15) C 13 s( 0.00%)p 1.00( 5.70%)d16.19( 92.21%) + f 0.37( 2.10%) + 424. (0.00000) RY (16) C 13 s( 13.78%)p 1.18( 16.28%)d 3.18( 43.75%) + f 1.90( 26.19%) + 425. (0.00000) RY (17) C 13 s( 10.54%)p 0.09( 0.93%)d 4.14( 43.62%) + f 4.26( 44.91%) + 426. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 71.45%)d 0.08( 6.03%) + f 0.32( 22.51%) + 427. (0.00000) RY (19) C 13 s( 0.00%)p 1.00( 3.04%)d26.89( 81.67%) + f 5.04( 15.30%) + 428. (0.00000) RY (20) C 13 s( 81.36%)p 0.01( 0.56%)d 0.06( 4.69%) + f 0.16( 13.39%) + 429. (0.00000) RY (21) C 13 s( 0.00%)p 1.00( 0.63%)d25.32( 15.83%) + f99.99( 83.55%) + 430. (0.00000) RY (22) C 13 s( 10.08%)p 0.02( 0.23%)d 1.07( 10.78%) + f 7.83( 78.91%) + 431. (0.00000) RY (23) C 13 s( 2.85%)p 0.11( 0.32%)d 4.27( 12.18%) + f29.68( 84.65%) + 432. (0.00000) RY (24) C 13 s( 0.00%)p 1.00( 17.62%)d 0.50( 8.89%) + f 4.17( 73.50%) + 433. (0.00000) RY (25) C 13 s( 0.00%)p 1.00( 0.06%)d99.99( 6.55%) + f99.99( 93.39%) + 434. (0.00000) RY (26) C 13 s( 2.57%)p 1.13( 2.89%)d26.25( 67.38%) + f10.58( 27.16%) + 435. (0.00573) RY ( 1) C 14 s( 2.03%)p45.33( 91.86%)d 2.95( 5.98%) + f 0.07( 0.14%) + 0.0000 -0.0075 0.1340 0.0470 0.0059 + -0.0098 0.8427 0.0524 -0.0046 -0.4532 + -0.0144 0.0000 0.0000 0.0000 0.0035 + -0.0143 0.0000 0.0000 0.0000 0.0000 + -0.0055 0.2431 -0.0191 -0.0101 0.0000 + -0.0260 0.0212 0.0000 0.0000 0.0048 + 0.0154 + 436. (0.00330) RY ( 2) C 14 s( 2.41%)p36.52( 87.83%)d 3.98( 9.57%) + f 0.08( 0.19%) + 0.0000 -0.0153 0.1459 0.0503 0.0021 + 0.0141 -0.4549 0.0914 0.0000 -0.8108 + 0.0733 0.0000 0.0000 0.0000 0.0001 + 0.3052 0.0000 0.0000 0.0000 0.0000 + 0.0068 -0.0247 -0.0376 -0.0229 0.0000 + 0.0331 0.0250 0.0000 0.0000 0.0129 + 0.0010 + 437. (0.00130) RY ( 3) C 14 s( 0.00%)p 1.00( 94.02%)d 0.06( 5.70%) + f 0.00( 0.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0009 0.9506 -0.1913 0.0000 + 0.0000 0.0965 -0.1851 0.1155 0.0068 + 0.0000 0.0000 0.0000 0.0000 -0.0489 + 0.0000 0.0000 -0.0193 -0.0027 0.0000 + 0.0000 + 438. (0.00060) RY ( 4) C 14 s( 74.51%)p 0.15( 11.20%)d 0.17( 12.94%) + f 0.02( 1.35%) + 0.0000 0.0040 0.8477 -0.1621 -0.0146 + 0.0019 0.0231 0.1521 0.0179 0.1730 + -0.2410 0.0000 0.0000 0.0000 0.0513 + 0.1118 0.0000 0.0000 0.0000 0.0000 + -0.2381 -0.2358 0.0431 0.0129 0.0000 + 0.0646 0.0121 0.0000 0.0000 0.0067 + 0.0954 + 439. (0.00044) RY ( 5) C 14 s( 0.00%)p 1.00( 3.41%)d27.26( 93.08%) + f 1.03( 3.50%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0043 -0.1447 0.1148 0.0000 + 0.0000 0.7265 -0.1609 0.5548 -0.2633 + 0.0000 0.0000 0.0000 0.0000 0.0127 + 0.0000 0.0000 0.1274 -0.1364 0.0000 + 0.0000 + 440. (0.00040) RY ( 6) C 14 s( 13.37%)p 2.14( 28.58%)d 4.11( 54.89%) + f 0.24( 3.16%) + 0.0000 0.0023 0.2670 0.2498 0.0007 + 0.0050 -0.1853 -0.2886 0.0073 0.0495 + -0.4070 0.0000 0.0000 0.0000 -0.3111 + -0.1103 0.0000 0.0000 0.0000 0.0000 + 0.3503 0.5505 -0.0853 -0.0833 0.0000 + -0.0944 0.0748 0.0000 0.0000 0.1134 + 0.0647 + 441. (0.00038) RY ( 7) C 14 s( 0.00%)p 1.00( 0.11%)d99.99( 96.92%) + f27.77( 2.98%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0144 -0.0245 -0.0163 0.0000 + 0.0000 -0.6173 -0.0182 0.6608 -0.3887 + 0.0000 0.0000 0.0000 0.0000 0.0110 + 0.0000 0.0000 -0.1701 0.0265 0.0000 + 0.0000 + 442. (0.00027) RY ( 8) C 14 s( 4.22%)p 2.15( 9.06%)d18.45( 77.78%) + f 2.12( 8.95%) + 0.0000 -0.0013 -0.1126 0.1691 -0.0298 + 0.0003 0.0735 0.1005 -0.0021 0.2215 + -0.1614 0.0000 0.0000 0.0000 0.4822 + 0.6826 0.0000 0.0000 0.0000 0.0000 + 0.1173 0.1709 -0.1799 -0.0634 0.0000 + 0.1006 0.1825 0.0000 0.0000 0.2048 + -0.0639 + 443. (0.00014) RY ( 9) C 14 s( 9.42%)p 3.25( 30.56%)d 1.43( 13.48%) + f 4.94( 46.54%) + 0.0000 -0.0050 0.1373 0.2744 0.0012 + 0.0100 -0.0607 0.5461 -0.0046 0.0531 + 0.0283 0.0000 0.0000 0.0000 0.1134 + -0.2215 0.0000 0.0000 0.0000 0.0000 + 0.2225 0.0895 -0.0740 -0.0994 0.0000 + -0.0237 -0.0451 0.0000 0.0000 -0.3826 + -0.5625 + 444. (0.00012) RY (10) C 14 s( 16.20%)p 1.65( 26.74%)d 1.32( 21.39%) + f 2.20( 35.67%) + 0.0000 0.0055 0.1770 0.3604 -0.0267 + -0.0059 -0.0862 0.1512 0.0028 0.0551 + 0.4838 0.0000 0.0000 0.0000 0.2121 + -0.2961 0.0000 0.0000 0.0000 0.0000 + -0.1943 0.1745 -0.0408 -0.1064 0.0000 + -0.0595 -0.0405 0.0000 0.0000 0.5722 + 0.1554 + 445. (0.00009) RY (11) C 14 s( 23.24%)p 1.51( 35.00%)d 1.01( 23.54%) + f 0.78( 18.22%) + 446. (0.00008) RY (12) C 14 s( 0.00%)p 1.00( 5.18%)d15.81( 81.91%) + f 2.49( 12.91%) + 447. (0.00005) RY (13) C 14 s( 24.54%)p 1.86( 45.72%)d 0.92( 22.57%) + f 0.29( 7.17%) + 448. (0.00002) RY (14) C 14 s( 3.70%)p 3.39( 12.52%)d17.18( 63.56%) + f 5.46( 20.21%) + 449. (0.00002) RY (15) C 14 s( 0.00%)p 1.00( 5.38%)d14.11( 75.90%) + f 3.48( 18.72%) + 450. (0.00002) RY (16) C 14 s( 4.10%)p 3.68( 15.11%)d18.59( 76.25%) + f 1.11( 4.54%) + 451. (0.00001) RY (17) C 14 s( 22.37%)p 0.06( 1.24%)d 2.62( 58.64%) + f 0.79( 17.75%) + 452. (0.00000) RY (18) C 14 s( 1.31%)p 1.50( 1.97%)d36.41( 47.85%) + f37.18( 48.86%) + 453. (0.00000) RY (19) C 14 s( 6.38%)p 0.31( 1.99%)d 2.09( 13.35%) + f12.28( 78.28%) + 454. (0.00000) RY (20) C 14 s( 0.00%)p 1.00( 82.14%)d 0.05( 4.27%) + f 0.17( 13.59%) + 455. (0.00000) RY (21) C 14 s( 7.55%)p 0.04( 0.28%)d10.22( 77.18%) + f 1.98( 14.98%) + 456. (0.00000) RY (22) C 14 s( 0.00%)p 1.00( 8.85%)d 0.93( 8.27%) + f 9.37( 82.88%) + 457. (0.00000) RY (23) C 14 s( 1.29%)p 0.20( 0.26%)d 6.65( 8.60%) + f69.47( 89.85%) + 458. (0.00000) RY (24) C 14 s( 0.00%)p 1.00( 0.86%)d29.60( 25.53%) + f85.33( 73.61%) + 459. (0.00000) RY (25) C 14 s( 0.00%)p 1.00( 0.12%)d70.19( 8.40%) + f99.99( 91.48%) + 460. (0.00000) RY (26) C 14 s( 83.53%)p 0.00( 0.29%)d 0.15( 12.19%) + f 0.05( 3.99%) + 461. (0.00055) RY ( 1) H 15 s( 99.39%)p 0.01( 0.61%) + 0.0009 0.9969 0.0032 0.0714 0.0317 + 0.0000 + 462. (0.00012) RY ( 2) H 15 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 463. (0.00010) RY ( 3) H 15 s( 96.93%)p 0.03( 3.07%) + 464. (0.00007) RY ( 4) H 15 s( 1.73%)p56.96( 98.27%) + 465. (0.00001) RY ( 5) H 15 s( 2.04%)p48.11( 97.96%) + 466. (0.00048) RY ( 1) H 16 s( 99.48%)p 0.01( 0.52%) + 0.0003 0.9974 0.0036 0.0389 -0.0605 + 0.0000 + 467. (0.00012) RY ( 2) H 16 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 468. (0.00010) RY ( 3) H 16 s( 98.75%)p 0.01( 1.25%) + -0.0025 -0.0086 0.9937 -0.0373 -0.1053 + 0.0000 + 469. (0.00006) RY ( 4) H 16 s( 0.31%)p99.99( 99.69%) + 470. (0.00001) RY ( 5) H 16 s( 1.53%)p64.24( 98.47%) + 471. (0.00075) RY ( 1) H 17 s( 99.65%)p 0.00( 0.35%) + 0.0013 0.9982 0.0021 0.0586 0.0087 + 0.0000 + 472. (0.00012) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 473. (0.00010) RY ( 3) H 17 s( 85.61%)p 0.17( 14.39%) + -0.0032 0.0109 0.9252 -0.2600 0.2763 + 0.0000 + 474. (0.00007) RY ( 4) H 17 s( 12.05%)p 7.30( 87.95%) + 475. (0.00001) RY ( 5) H 17 s( 2.77%)p35.05( 97.23%) + 476. (0.00056) RY ( 1) H 18 s( 96.84%)p 0.03( 3.16%) + -0.0005 0.9841 0.0035 -0.0113 -0.0690 + -0.1635 + 477. (0.00014) RY ( 2) H 18 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0066 -0.0017 0.9980 -0.0633 + -0.0022 + 478. (0.00007) RY ( 3) H 18 s( 25.82%)p 2.87( 74.18%) + 479. (0.00002) RY ( 4) H 18 s( 32.28%)p 2.10( 67.72%) + 480. (0.00001) RY ( 5) H 18 s( 45.15%)p 1.21( 54.85%) + 481. (0.00056) RY ( 1) H 19 s( 96.84%)p 0.03( 3.16%) + -0.0005 0.9841 0.0035 -0.0113 -0.0690 + 0.1635 + 482. (0.00014) RY ( 2) H 19 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0066 -0.0017 0.9980 -0.0633 + 0.0022 + 483. (0.00007) RY ( 3) H 19 s( 25.83%)p 2.87( 74.17%) + 484. (0.00002) RY ( 4) H 19 s( 32.27%)p 2.10( 67.73%) + 485. (0.00001) RY ( 5) H 19 s( 45.15%)p 1.21( 54.85%) + 486. (0.00045) RY ( 1) H 20 s( 99.76%)p 0.00( 0.24%) + 0.0001 0.9988 0.0041 -0.0215 0.0445 + 0.0000 + 487. (0.00012) RY ( 2) H 20 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 488. (0.00010) RY ( 3) H 20 s( 96.54%)p 0.04( 3.46%) + 489. (0.00005) RY ( 4) H 20 s( 2.01%)p48.86( 97.99%) + 490. (0.00001) RY ( 5) H 20 s( 1.78%)p55.29( 98.22%) + 491. (0.00026) RY ( 1) H 21 s( 99.83%)p 0.00( 0.17%) + -0.0002 0.9992 0.0038 -0.0269 0.0308 + 0.0000 + 492. (0.00011) RY ( 2) H 21 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 493. (0.00008) RY ( 3) H 21 s( 98.04%)p 0.02( 1.96%) + 494. (0.00005) RY ( 4) H 21 s( 0.96%)p99.99( 99.04%) + 495. (0.00001) RY ( 5) H 21 s( 1.24%)p79.38( 98.76%) + 496. (0.00027) RY ( 1) H 22 s( 99.87%)p 0.00( 0.13%) + -0.0002 0.9993 0.0039 -0.0130 -0.0334 + 0.0000 + 497. (0.00011) RY ( 2) H 22 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 498. (0.00009) RY ( 3) H 22 s( 97.70%)p 0.02( 2.30%) + 499. (0.00005) RY ( 4) H 22 s( 1.32%)p74.51( 98.68%) + 500. (0.00001) RY ( 5) H 22 s( 1.18%)p83.61( 98.82%) + 501. (0.00051) RY ( 1) H 23 s( 99.63%)p 0.00( 0.37%) + 0.0004 0.9981 0.0036 -0.0343 -0.0505 + 0.0000 + 502. (0.00013) RY ( 2) H 23 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 503. (0.00010) RY ( 3) H 23 s( 98.31%)p 0.02( 1.69%) + 504. (0.00006) RY ( 4) H 23 s( 0.22%)p99.99( 99.78%) + 505. (0.00001) RY ( 5) H 23 s( 1.91%)p51.23( 98.09%) + + + 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 + =============================================================================== + 29. LP ( 2)Br 1 -- -- 90.0 278.6 -- -- -- -- + 30. LP ( 3)Br 1 -- -- 1.0 7.2 -- -- -- -- + 32. BD ( 1) C 2- C 3 90.0 68.6 90.0 70.7 2.1 90.0 246.4 2.2 + 33. BD ( 2) C 2- C 3 90.0 68.6 179.0 46.6 89.1 1.0 266.3 89.1 + 34. BD ( 1) C 2- C 7 90.0 306.8 90.0 304.5 2.3 90.0 129.0 2.2 + 35. BD ( 1) C 3- C 4 90.0 8.3 90.0 9.5 1.2 90.0 187.2 1.1 + 37. BD ( 1) C 4- C 5 90.0 307.5 90.0 309.1 1.6 90.0 124.7 2.8 + 38. BD ( 2) C 4- C 5 90.0 307.5 0.9 285.4 89.2 0.9 145.7 89.1 + 40. BD ( 1) C 5- C 6 90.0 247.9 90.0 245.9 2.0 90.0 70.3 2.4 + 41. BD ( 1) C 5- C 14 90.0 356.4 90.0 2.3 5.9 90.0 170.6 5.9 + 42. BD ( 1) C 6- C 7 90.0 188.7 90.0 191.1 2.3 90.0 7.4 1.3 + 43. BD ( 2) C 6- C 7 90.0 188.7 178.9 169.9 89.0 0.9 31.4 89.2 + 44. BD ( 1) C 6- C 8 90.0 317.7 90.0 312.4 5.3 90.0 141.7 4.0 + 46. BD ( 1) C 8- C 9 90.0 35.1 90.0 31.1 4.0 90.0 220.3 5.2 + 49. BD ( 1) C 9- C 10 90.0 344.5 90.0 341.8 2.6 90.0 166.3 1.8 + 50. BD ( 1) C 9- C 14 90.0 104.9 90.0 102.6 2.3 90.0 286.9 2.0 + 51. BD ( 2) C 9- C 14 90.0 104.9 179.0 81.3 89.1 0.8 301.1 89.2 + 52. BD ( 1) C 10- C 11 90.0 45.5 90.0 44.1 1.5 90.0 227.2 1.6 + 53. BD ( 2) C 10- C 11 90.0 45.5 179.1 65.4 89.1 0.9 206.4 89.1 + 55. BD ( 1) C 11- C 12 90.0 104.9 90.0 103.5 1.4 90.0 286.3 1.4 + 57. BD ( 1) C 12- C 13 90.0 164.3 90.0 162.6 1.7 90.0 345.8 1.5 + 58. BD ( 2) C 12- C 13 90.0 164.3 179.1 183.0 89.1 0.9 326.5 89.1 + 60. BD ( 1) C 13- C 14 90.0 225.5 90.0 223.9 1.6 90.0 48.3 2.8 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 28. LP ( 1)Br 1 63. BD*( 1) C 2- C 3 1.55 1.36 0.041 + 28. LP ( 1)Br 1 65. BD*( 1) C 2- C 7 1.54 1.36 0.041 + 28. LP ( 1)Br 1 123. RY ( 1) C 2 1.11 2.18 0.044 + 29. LP ( 2)Br 1 63. BD*( 1) C 2- C 3 4.58 0.97 0.060 + 29. LP ( 2)Br 1 65. BD*( 1) C 2- C 7 4.60 0.97 0.060 + 29. LP ( 2)Br 1 66. BD*( 1) C 3- C 4 0.66 1.00 0.023 + 29. LP ( 2)Br 1 73. BD*( 1) C 6- C 7 0.68 1.01 0.023 + 29. LP ( 2)Br 1 124. RY ( 2) C 2 0.99 1.51 0.034 + 30. LP ( 3)Br 1 64. BD*( 2) C 2- C 3 15.49 0.42 0.072 + 30. LP ( 3)Br 1 125. RY ( 3) C 2 0.99 1.36 0.033 + 31. BD ( 1)Br 1- C 2 66. BD*( 1) C 3- C 4 3.55 1.27 0.060 + 31. BD ( 1)Br 1- C 2 67. BD*( 1) C 3- H 15 0.75 1.12 0.026 + 31. BD ( 1)Br 1- C 2 73. BD*( 1) C 6- C 7 3.48 1.28 0.060 + 31. BD ( 1)Br 1- C 2 76. BD*( 1) C 7- H 17 0.74 1.11 0.026 + 31. BD ( 1)Br 1- C 2 149. RY ( 1) C 3 1.25 2.10 0.046 + 31. BD ( 1)Br 1- C 2 253. RY ( 1) C 7 1.41 2.05 0.048 + 32. BD ( 1) C 2- C 3 65. BD*( 1) C 2- C 7 1.22 1.32 0.036 + 32. BD ( 1) C 2- C 3 66. BD*( 1) C 3- C 4 1.25 1.34 0.037 + 32. BD ( 1) C 2- C 3 67. BD*( 1) C 3- H 15 0.75 1.19 0.027 + 32. BD ( 1) C 2- C 3 70. BD*( 1) C 4- H 16 2.37 1.20 0.048 + 32. BD ( 1) C 2- C 3 76. BD*( 1) C 7- H 17 2.71 1.19 0.051 + 32. BD ( 1) C 2- C 3 175. RY ( 1) C 4 1.29 2.45 0.050 + 32. BD ( 1) C 2- C 3 253. RY ( 1) C 7 1.85 2.13 0.056 + 33. BD ( 2) C 2- C 3 69. BD*( 2) C 4- C 5 30.89 0.41 0.100 + 33. BD ( 2) C 2- C 3 74. BD*( 2) C 6- C 7 31.24 0.41 0.101 + 33. BD ( 2) C 2- C 3 93. RY ( 1)Br 1 2.42 1.08 0.046 + 33. BD ( 2) C 2- C 3 177. RY ( 3) C 4 1.07 0.94 0.028 + 33. BD ( 2) C 2- C 3 255. RY ( 3) C 7 2.58 1.01 0.045 + 34. BD ( 1) C 2- C 7 63. BD*( 1) C 2- C 3 1.20 1.32 0.035 + 34. BD ( 1) C 2- C 7 67. BD*( 1) C 3- H 15 2.60 1.19 0.050 + 34. BD ( 1) C 2- C 7 73. BD*( 1) C 6- C 7 1.70 1.35 0.043 + 34. BD ( 1) C 2- C 7 75. BD*( 1) C 6- C 8 4.38 1.17 0.064 + 34. BD ( 1) C 2- C 7 76. BD*( 1) C 7- H 17 0.83 1.19 0.028 + 34. BD ( 1) C 2- C 7 149. RY ( 1) C 3 1.59 2.18 0.053 + 34. BD ( 1) C 2- C 7 227. RY ( 1) C 6 2.02 2.58 0.064 + 35. BD ( 1) C 3- C 4 62. BD*( 1)Br 1- C 2 5.35 0.86 0.061 + 35. BD ( 1) C 3- C 4 63. BD*( 1) C 2- C 3 1.66 1.29 0.041 + 35. BD ( 1) C 3- C 4 67. BD*( 1) C 3- H 15 0.58 1.17 0.023 + 35. BD ( 1) C 3- C 4 68. BD*( 1) C 4- C 5 1.59 1.33 0.041 + 35. BD ( 1) C 3- C 4 70. BD*( 1) C 4- H 16 0.52 1.17 0.022 + 35. BD ( 1) C 3- C 4 72. BD*( 1) C 5- C 14 4.52 1.23 0.067 + 35. BD ( 1) C 3- C 4 123. RY ( 1) C 2 0.96 2.12 0.040 + 35. BD ( 1) C 3- C 4 201. RY ( 1) C 5 2.08 2.26 0.061 + 36. BD ( 1) C 3- H 15 62. BD*( 1)Br 1- C 2 0.75 0.75 0.021 + 36. BD ( 1) C 3- H 15 65. BD*( 1) C 2- C 7 5.25 1.18 0.070 + 36. BD ( 1) C 3- H 15 68. BD*( 1) C 4- C 5 4.06 1.21 0.063 + 36. BD ( 1) C 3- H 15 70. BD*( 1) C 4- H 16 0.80 1.06 0.026 + 36. BD ( 1) C 3- H 15 123. RY ( 1) C 2 1.41 2.00 0.047 + 36. BD ( 1) C 3- H 15 175. RY ( 1) C 4 1.59 2.31 0.054 + 37. BD ( 1) C 4- C 5 66. BD*( 1) C 3- C 4 1.30 1.32 0.037 + 37. BD ( 1) C 4- C 5 67. BD*( 1) C 3- H 15 2.52 1.17 0.048 + 37. BD ( 1) C 4- C 5 70. BD*( 1) C 4- H 16 0.56 1.18 0.023 + 37. BD ( 1) C 4- C 5 71. BD*( 1) C 5- C 6 1.77 1.30 0.043 + 37. BD ( 1) C 4- C 5 72. BD*( 1) C 5- C 14 1.46 1.23 0.038 + 37. BD ( 1) C 4- C 5 75. BD*( 1) C 6- C 8 2.54 1.15 0.048 + 37. BD ( 1) C 4- C 5 81. BD*( 1) C 9- C 14 1.11 1.31 0.034 + 37. BD ( 1) C 4- C 5 149. RY ( 1) C 3 0.56 2.15 0.031 + 37. BD ( 1) C 4- C 5 150. RY ( 2) C 3 1.24 1.94 0.044 + 37. BD ( 1) C 4- C 5 227. RY ( 1) C 6 1.03 2.56 0.046 + 37. BD ( 1) C 4- C 5 228. RY ( 2) C 6 0.64 2.30 0.034 + 37. BD ( 1) C 4- C 5 436. RY ( 2) C 14 1.56 2.52 0.056 + 38. BD ( 2) C 4- C 5 64. BD*( 2) C 2- C 3 38.72 0.36 0.106 + 38. BD ( 2) C 4- C 5 74. BD*( 2) C 6- C 7 34.95 0.39 0.104 + 38. BD ( 2) C 4- C 5 82. BD*( 2) C 9- C 14 15.40 0.39 0.069 + 38. BD ( 2) C 4- C 5 151. RY ( 3) C 3 0.62 1.04 0.023 + 38. BD ( 2) C 4- C 5 153. RY ( 5) C 3 0.51 2.79 0.034 + 38. BD ( 2) C 4- C 5 229. RY ( 3) C 6 0.75 1.03 0.025 + 38. BD ( 2) C 4- C 5 437. RY ( 3) C 14 0.82 1.06 0.026 + 39. BD ( 1) C 4- H 16 63. BD*( 1) C 2- C 3 4.43 1.18 0.065 + 39. BD ( 1) C 4- H 16 67. BD*( 1) C 3- H 15 0.79 1.06 0.026 + 39. BD ( 1) C 4- H 16 71. BD*( 1) C 5- C 6 5.32 1.19 0.071 + 39. BD ( 1) C 4- H 16 149. RY ( 1) C 3 1.05 2.04 0.041 + 39. BD ( 1) C 4- H 16 201. RY ( 1) C 5 2.09 2.15 0.060 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 4- C 5 1.70 1.31 0.042 + 40. BD ( 1) C 5- C 6 70. BD*( 1) C 4- H 16 3.16 1.15 0.054 + 40. BD ( 1) C 5- C 6 72. BD*( 1) C 5- C 14 0.93 1.21 0.030 + 40. BD ( 1) C 5- C 6 73. BD*( 1) C 6- C 7 1.42 1.31 0.038 + 40. BD ( 1) C 5- C 6 76. BD*( 1) C 7- H 17 3.23 1.14 0.054 + 40. BD ( 1) C 5- C 6 78. BD*( 1) C 8- H 18 0.53 1.10 0.022 + 40. BD ( 1) C 5- C 6 79. BD*( 1) C 8- H 19 0.53 1.10 0.022 + 40. BD ( 1) C 5- C 6 91. BD*( 1) C 13- C 14 4.18 1.31 0.066 + 40. BD ( 1) C 5- C 6 175. RY ( 1) C 4 0.67 2.41 0.036 + 40. BD ( 1) C 5- C 6 176. RY ( 2) C 4 0.92 2.20 0.040 + 40. BD ( 1) C 5- C 6 254. RY ( 2) C 7 1.66 2.01 0.052 + 40. BD ( 1) C 5- C 6 436. RY ( 2) C 14 1.49 2.50 0.054 + 41. BD ( 1) C 5- C 14 66. BD*( 1) C 3- C 4 1.93 1.27 0.044 + 41. BD ( 1) C 5- C 14 68. BD*( 1) C 4- C 5 1.13 1.28 0.034 + 41. BD ( 1) C 5- C 14 71. BD*( 1) C 5- C 6 0.75 1.25 0.027 + 41. BD ( 1) C 5- C 14 73. BD*( 1) C 6- C 7 3.87 1.28 0.063 + 41. BD ( 1) C 5- C 14 75. BD*( 1) C 6- C 8 0.53 1.10 0.022 + 41. BD ( 1) C 5- C 14 77. BD*( 1) C 8- C 9 0.53 1.11 0.022 + 41. BD ( 1) C 5- C 14 80. BD*( 1) C 9- C 10 3.80 1.29 0.062 + 41. BD ( 1) C 5- C 14 81. BD*( 1) C 9- C 14 0.71 1.26 0.027 + 41. BD ( 1) C 5- C 14 88. BD*( 1) C 12- C 13 1.90 1.28 0.044 + 41. BD ( 1) C 5- C 14 91. BD*( 1) C 13- C 14 1.09 1.28 0.033 + 41. BD ( 1) C 5- C 14 175. RY ( 1) C 4 1.08 2.38 0.045 + 41. BD ( 1) C 5- C 14 227. RY ( 1) C 6 1.12 2.51 0.047 + 41. BD ( 1) C 5- C 14 305. RY ( 1) C 9 1.13 2.41 0.047 + 41. BD ( 1) C 5- C 14 409. RY ( 1) C 13 1.08 2.34 0.045 + 42. BD ( 1) C 6- C 7 62. BD*( 1)Br 1- C 2 5.39 0.87 0.061 + 42. BD ( 1) C 6- C 7 65. BD*( 1) C 2- C 7 1.84 1.30 0.044 + 42. BD ( 1) C 6- C 7 71. BD*( 1) C 5- C 6 1.42 1.31 0.039 + 42. BD ( 1) C 6- C 7 72. BD*( 1) C 5- C 14 2.36 1.24 0.048 + 42. BD ( 1) C 6- C 7 75. BD*( 1) C 6- C 8 0.60 1.16 0.023 + 42. BD ( 1) C 6- C 7 76. BD*( 1) C 7- H 17 0.71 1.17 0.026 + 42. BD ( 1) C 6- C 7 77. BD*( 1) C 8- C 9 0.54 1.16 0.022 + 42. BD ( 1) C 6- C 7 123. RY ( 1) C 2 0.75 2.12 0.036 + 42. BD ( 1) C 6- C 7 201. RY ( 1) C 5 0.57 2.26 0.032 + 42. BD ( 1) C 6- C 7 202. RY ( 2) C 5 1.23 2.53 0.050 + 42. BD ( 1) C 6- C 7 279. RY ( 1) C 8 0.78 2.24 0.037 + 43. BD ( 2) C 6- C 7 64. BD*( 2) C 2- C 3 37.80 0.37 0.106 + 43. BD ( 2) C 6- C 7 69. BD*( 2) C 4- C 5 32.90 0.39 0.101 + 43. BD ( 2) C 6- C 7 78. BD*( 1) C 8- H 18 2.73 0.75 0.040 + 43. BD ( 2) C 6- C 7 79. BD*( 1) C 8- H 19 2.73 0.75 0.040 + 43. BD ( 2) C 6- C 7 125. RY ( 3) C 2 0.90 1.31 0.031 + 43. BD ( 2) C 6- C 7 203. RY ( 3) C 5 0.85 1.05 0.027 + 43. BD ( 2) C 6- C 7 206. RY ( 6) C 5 0.52 3.00 0.035 + 44. BD ( 1) C 6- C 8 65. BD*( 1) C 2- C 7 2.43 1.23 0.049 + 44. BD ( 1) C 6- C 8 68. BD*( 1) C 4- C 5 4.09 1.26 0.064 + 44. BD ( 1) C 6- C 8 72. BD*( 1) C 5- C 14 0.55 1.17 0.023 + 44. BD ( 1) C 6- C 8 73. BD*( 1) C 6- C 7 0.58 1.27 0.024 + 44. BD ( 1) C 6- C 8 80. BD*( 1) C 9- C 10 4.38 1.27 0.067 + 44. BD ( 1) C 6- C 8 81. BD*( 1) C 9- C 14 0.54 1.24 0.023 + 44. BD ( 1) C 6- C 8 201. RY ( 1) C 5 0.67 2.20 0.034 + 44. BD ( 1) C 6- C 8 202. RY ( 2) C 5 0.57 2.46 0.033 + 44. BD ( 1) C 6- C 8 253. RY ( 1) C 7 0.69 2.04 0.034 + 44. BD ( 1) C 6- C 8 306. RY ( 2) C 9 0.89 2.37 0.041 + 45. BD ( 1) C 7- H 17 62. BD*( 1)Br 1- C 2 0.69 0.75 0.020 + 45. BD ( 1) C 7- H 17 63. BD*( 1) C 2- C 3 4.99 1.18 0.069 + 45. BD ( 1) C 7- H 17 71. BD*( 1) C 5- C 6 5.14 1.19 0.070 + 45. BD ( 1) C 7- H 17 123. RY ( 1) C 2 1.31 2.00 0.046 + 45. BD ( 1) C 7- H 17 227. RY ( 1) C 6 2.08 2.44 0.064 + 46. BD ( 1) C 8- C 9 71. BD*( 1) C 5- C 6 0.56 1.24 0.024 + 46. BD ( 1) C 8- C 9 72. BD*( 1) C 5- C 14 0.55 1.16 0.023 + 46. BD ( 1) C 8- C 9 73. BD*( 1) C 6- C 7 4.47 1.27 0.067 + 46. BD ( 1) C 8- C 9 80. BD*( 1) C 9- C 10 0.58 1.27 0.024 + 46. BD ( 1) C 8- C 9 83. BD*( 1) C 10- C 11 2.22 1.26 0.047 + 46. BD ( 1) C 8- C 9 91. BD*( 1) C 13- C 14 4.08 1.27 0.064 + 46. BD ( 1) C 8- C 9 228. RY ( 2) C 6 0.90 2.23 0.040 + 46. BD ( 1) C 8- C 9 331. RY ( 1) C 10 1.10 2.32 0.045 + 46. BD ( 1) C 8- C 9 435. RY ( 1) C 14 0.80 2.16 0.037 + 47. BD ( 1) C 8- H 18 71. BD*( 1) C 5- C 6 1.31 1.17 0.035 + 47. BD ( 1) C 8- H 18 74. BD*( 2) C 6- C 7 4.82 0.64 0.050 + 47. BD ( 1) C 8- H 18 81. BD*( 1) C 9- C 14 1.30 1.18 0.035 + 47. BD ( 1) C 8- H 18 82. BD*( 2) C 9- C 14 4.73 0.65 0.049 + 47. BD ( 1) C 8- H 18 229. RY ( 3) C 6 0.54 1.29 0.023 + 47. BD ( 1) C 8- H 18 307. RY ( 3) C 9 0.52 1.31 0.023 + 48. BD ( 1) C 8- H 19 71. BD*( 1) C 5- C 6 1.31 1.17 0.035 + 48. BD ( 1) C 8- H 19 74. BD*( 2) C 6- C 7 4.82 0.64 0.050 + 48. BD ( 1) C 8- H 19 81. BD*( 1) C 9- C 14 1.30 1.18 0.035 + 48. BD ( 1) C 8- H 19 82. BD*( 2) C 9- C 14 4.73 0.65 0.049 + 48. BD ( 1) C 8- H 19 229. RY ( 3) C 6 0.54 1.29 0.023 + 48. BD ( 1) C 8- H 19 307. RY ( 3) C 9 0.52 1.31 0.023 + 49. BD ( 1) C 9- C 10 72. BD*( 1) C 5- C 14 2.47 1.23 0.049 + 49. BD ( 1) C 9- C 10 75. BD*( 1) C 6- C 8 0.57 1.15 0.023 + 49. BD ( 1) C 9- C 10 77. BD*( 1) C 8- C 9 0.64 1.15 0.024 + 49. BD ( 1) C 9- C 10 81. BD*( 1) C 9- C 14 1.51 1.31 0.040 + 49. BD ( 1) C 9- C 10 83. BD*( 1) C 10- C 11 1.30 1.32 0.037 + 49. BD ( 1) C 9- C 10 85. BD*( 1) C 10- H 20 0.58 1.18 0.023 + 49. BD ( 1) C 9- C 10 87. BD*( 1) C 11- H 21 2.51 1.18 0.049 + 49. BD ( 1) C 9- C 10 279. RY ( 1) C 8 0.85 2.23 0.039 + 49. BD ( 1) C 9- C 10 357. RY ( 1) C 11 1.05 2.33 0.044 + 49. BD ( 1) C 9- C 10 358. RY ( 2) C 11 0.61 2.08 0.032 + 49. BD ( 1) C 9- C 10 435. RY ( 1) C 14 0.90 2.23 0.040 + 49. BD ( 1) C 9- C 10 436. RY ( 2) C 14 1.07 2.52 0.046 + 50. BD ( 1) C 9- C 14 68. BD*( 1) C 4- C 5 4.29 1.30 0.067 + 50. BD ( 1) C 9- C 14 72. BD*( 1) C 5- C 14 0.89 1.20 0.029 + 50. BD ( 1) C 9- C 14 78. BD*( 1) C 8- H 18 0.54 1.10 0.022 + 50. BD ( 1) C 9- C 14 79. BD*( 1) C 8- H 19 0.54 1.10 0.022 + 50. BD ( 1) C 9- C 14 80. BD*( 1) C 9- C 10 1.49 1.31 0.039 + 50. BD ( 1) C 9- C 14 85. BD*( 1) C 10- H 20 3.29 1.15 0.055 + 50. BD ( 1) C 9- C 14 91. BD*( 1) C 13- C 14 1.78 1.31 0.043 + 50. BD ( 1) C 9- C 14 92. BD*( 1) C 13- H 23 3.14 1.15 0.054 + 50. BD ( 1) C 9- C 14 202. RY ( 2) C 5 1.33 2.49 0.051 + 50. BD ( 1) C 9- C 14 331. RY ( 1) C 10 0.83 2.36 0.040 + 50. BD ( 1) C 9- C 14 332. RY ( 2) C 10 1.07 2.13 0.043 + 50. BD ( 1) C 9- C 14 409. RY ( 1) C 13 0.64 2.36 0.035 + 50. BD ( 1) C 9- C 14 410. RY ( 2) C 13 1.01 2.27 0.043 + 51. BD ( 2) C 9- C 14 69. BD*( 2) C 4- C 5 23.64 0.38 0.084 + 51. BD ( 2) C 9- C 14 78. BD*( 1) C 8- H 18 4.09 0.73 0.049 + 51. BD ( 2) C 9- C 14 79. BD*( 1) C 8- H 19 4.09 0.73 0.049 + 51. BD ( 2) C 9- C 14 84. BD*( 2) C 10- C 11 35.98 0.38 0.104 + 51. BD ( 2) C 9- C 14 89. BD*( 2) C 12- C 13 35.03 0.38 0.103 + 51. BD ( 2) C 9- C 14 203. RY ( 3) C 5 1.04 1.03 0.029 + 51. BD ( 2) C 9- C 14 333. RY ( 3) C 10 1.90 0.89 0.037 + 51. BD ( 2) C 9- C 14 411. RY ( 3) C 13 2.01 0.87 0.037 + 52. BD ( 1) C 10- C 11 77. BD*( 1) C 8- C 9 4.87 1.15 0.067 + 52. BD ( 1) C 10- C 11 80. BD*( 1) C 9- C 10 1.67 1.33 0.042 + 52. BD ( 1) C 10- C 11 85. BD*( 1) C 10- H 20 0.53 1.17 0.022 + 52. BD ( 1) C 10- C 11 86. BD*( 1) C 11- C 12 1.10 1.31 0.034 + 52. BD ( 1) C 10- C 11 90. BD*( 1) C 12- H 22 2.49 1.18 0.048 + 52. BD ( 1) C 10- C 11 305. RY ( 1) C 9 2.03 2.45 0.063 + 52. BD ( 1) C 10- C 11 308. RY ( 4) C 9 0.53 2.77 0.034 + 52. BD ( 1) C 10- C 11 383. RY ( 1) C 12 1.05 2.31 0.044 + 52. BD ( 1) C 10- C 11 384. RY ( 2) C 12 0.65 2.06 0.033 + 53. BD ( 2) C 10- C 11 82. BD*( 2) C 9- C 14 36.52 0.39 0.107 + 53. BD ( 2) C 10- C 11 89. BD*( 2) C 12- C 13 34.74 0.39 0.103 + 53. BD ( 2) C 10- C 11 385. RY ( 3) C 12 1.20 0.91 0.030 + 54. BD ( 1) C 10- H 20 81. BD*( 1) C 9- C 14 5.38 1.19 0.071 + 54. BD ( 1) C 10- H 20 86. BD*( 1) C 11- C 12 4.16 1.20 0.063 + 54. BD ( 1) C 10- H 20 87. BD*( 1) C 11- H 21 0.75 1.07 0.025 + 54. BD ( 1) C 10- H 20 305. RY ( 1) C 9 2.06 2.34 0.062 + 54. BD ( 1) C 10- H 20 310. RY ( 6) C 9 0.51 4.11 0.041 + 54. BD ( 1) C 10- H 20 357. RY ( 1) C 11 1.43 2.21 0.050 + 55. BD ( 1) C 11- C 12 83. BD*( 1) C 10- C 11 1.13 1.31 0.034 + 55. BD ( 1) C 11- C 12 85. BD*( 1) C 10- H 20 2.64 1.17 0.050 + 55. BD ( 1) C 11- C 12 88. BD*( 1) C 12- C 13 1.18 1.32 0.035 + 55. BD ( 1) C 11- C 12 92. BD*( 1) C 13- H 23 2.67 1.17 0.050 + 55. BD ( 1) C 11- C 12 331. RY ( 1) C 10 1.24 2.38 0.049 + 55. BD ( 1) C 11- C 12 409. RY ( 1) C 13 1.33 2.38 0.050 + 56. BD ( 1) C 11- H 21 80. BD*( 1) C 9- C 10 4.27 1.21 0.064 + 56. BD ( 1) C 11- H 21 85. BD*( 1) C 10- H 20 0.79 1.06 0.026 + 56. BD ( 1) C 11- H 21 88. BD*( 1) C 12- C 13 4.44 1.21 0.065 + 56. BD ( 1) C 11- H 21 90. BD*( 1) C 12- H 22 0.80 1.06 0.026 + 56. BD ( 1) C 11- H 21 331. RY ( 1) C 10 1.62 2.27 0.054 + 56. BD ( 1) C 11- H 21 383. RY ( 1) C 12 1.61 2.20 0.053 + 57. BD ( 1) C 12- C 13 72. BD*( 1) C 5- C 14 4.75 1.22 0.068 + 57. BD ( 1) C 12- C 13 86. BD*( 1) C 11- C 12 1.14 1.31 0.034 + 57. BD ( 1) C 12- C 13 87. BD*( 1) C 11- H 21 2.48 1.18 0.048 + 57. BD ( 1) C 12- C 13 91. BD*( 1) C 13- C 14 1.67 1.32 0.042 + 57. BD ( 1) C 12- C 13 92. BD*( 1) C 13- H 23 0.56 1.17 0.023 + 57. BD ( 1) C 12- C 13 357. RY ( 1) C 11 1.07 2.32 0.044 + 57. BD ( 1) C 12- C 13 358. RY ( 2) C 11 0.60 2.08 0.031 + 57. BD ( 1) C 12- C 13 435. RY ( 1) C 14 2.35 2.22 0.065 + 58. BD ( 2) C 12- C 13 82. BD*( 2) C 9- C 14 34.64 0.39 0.104 + 58. BD ( 2) C 12- C 13 84. BD*( 2) C 10- C 11 34.90 0.39 0.104 + 58. BD ( 2) C 12- C 13 359. RY ( 3) C 11 1.32 0.89 0.031 + 58. BD ( 2) C 12- C 13 439. RY ( 5) C 14 0.65 2.88 0.039 + 59. BD ( 1) C 12- H 22 83. BD*( 1) C 10- C 11 4.43 1.20 0.065 + 59. BD ( 1) C 12- H 22 87. BD*( 1) C 11- H 21 0.80 1.06 0.026 + 59. BD ( 1) C 12- H 22 91. BD*( 1) C 13- C 14 4.33 1.21 0.065 + 59. BD ( 1) C 12- H 22 92. BD*( 1) C 13- H 23 0.78 1.06 0.026 + 59. BD ( 1) C 12- H 22 357. RY ( 1) C 11 1.60 2.21 0.053 + 59. BD ( 1) C 12- H 22 409. RY ( 1) C 13 1.64 2.26 0.054 + 60. BD ( 1) C 13- C 14 71. BD*( 1) C 5- C 6 1.16 1.30 0.035 + 60. BD ( 1) C 13- C 14 72. BD*( 1) C 5- C 14 1.42 1.23 0.037 + 60. BD ( 1) C 13- C 14 77. BD*( 1) C 8- C 9 2.54 1.15 0.048 + 60. BD ( 1) C 13- C 14 81. BD*( 1) C 9- C 14 1.87 1.30 0.044 + 60. BD ( 1) C 13- C 14 88. BD*( 1) C 12- C 13 1.33 1.32 0.037 + 60. BD ( 1) C 13- C 14 90. BD*( 1) C 12- H 22 2.59 1.18 0.049 + 60. BD ( 1) C 13- C 14 92. BD*( 1) C 13- H 23 0.53 1.17 0.022 + 60. BD ( 1) C 13- C 14 202. RY ( 2) C 5 1.44 2.52 0.054 + 60. BD ( 1) C 13- C 14 305. RY ( 1) C 9 0.98 2.45 0.044 + 60. BD ( 1) C 13- C 14 306. RY ( 2) C 9 0.69 2.43 0.036 + 60. BD ( 1) C 13- C 14 383. RY ( 1) C 12 1.05 2.32 0.044 + 60. BD ( 1) C 13- C 14 384. RY ( 2) C 12 0.61 2.06 0.032 + 61. BD ( 1) C 13- H 23 81. BD*( 1) C 9- C 14 5.37 1.19 0.071 + 61. BD ( 1) C 13- H 23 86. BD*( 1) C 11- C 12 4.16 1.20 0.063 + 61. BD ( 1) C 13- H 23 90. BD*( 1) C 12- H 22 0.76 1.07 0.025 + 61. BD ( 1) C 13- H 23 383. RY ( 1) C 12 1.40 2.21 0.050 + 61. BD ( 1) C 13- H 23 435. RY ( 1) C 14 2.09 2.11 0.059 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C13H9Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.37559 + 2. CR ( 2)Br 1 2.00000 -71.72379 + 3. CR ( 3)Br 1 1.99999 -14.52073 + 4. CR ( 4)Br 1 2.00000 -41.62044 + 5. CR ( 5)Br 1 2.00000 -21.48478 + 6. CR ( 6)Br 1 2.00000 -41.61337 + 7. CR ( 7)Br 1 2.00000 -21.47724 + 8. CR ( 8)Br 1 2.00000 -41.61340 + 9. CR ( 9)Br 1 2.00000 -21.47726 + 10. CR (10)Br 1 1.99999 -2.73898 + 11. CR (11)Br 1 1.99999 -2.73896 + 12. CR (12)Br 1 2.00000 -2.72996 + 13. CR (13)Br 1 1.99999 -2.73916 + 14. CR (14)Br 1 1.99999 -2.73306 + 15. CR ( 1) C 2 1.99999 -10.34749 + 16. CR ( 1) C 3 1.99999 -10.30107 + 17. CR ( 1) C 4 1.99999 -10.30079 + 18. CR ( 1) C 5 1.99999 -10.30182 + 19. CR ( 1) C 6 1.99999 -10.30598 + 20. CR ( 1) C 7 1.99999 -10.30222 + 21. CR ( 1) C 8 1.99999 -10.30297 + 22. CR ( 1) C 9 1.99999 -10.29979 + 23. CR ( 1) C 10 1.99999 -10.29321 + 24. CR ( 1) C 11 1.99999 -10.29202 + 25. CR ( 1) C 12 1.99999 -10.29176 + 26. CR ( 1) C 13 1.99999 -10.29380 + 27. CR ( 1) C 14 1.99999 -10.29868 + 28. LP ( 1)Br 1 1.99179 -0.75211 63(v),65(v),123(v) + 29. LP ( 2)Br 1 1.97284 -0.36714 65(v),63(v),124(v),73(r) + 66(r) + 30. LP ( 3)Br 1 1.94324 -0.36443 64(v),125(v) + 31. BD ( 1)Br 1- C 2 1.98367 -0.63695 66(v),73(v),253(v),149(v) + 67(v),76(v) + 32. BD ( 1) C 2- C 3 1.98405 -0.71441 76(v),70(v),253(v),175(v) + 66(g),65(g),67(g) + 33. BD ( 2) C 2- C 3 1.68399 -0.33118 74(v),69(v),255(v),93(v) + 177(v) + 34. BD ( 1) C 2- C 7 1.98199 -0.71270 75(v),67(v),227(v),73(g) + 149(v),63(g),76(g) + 35. BD ( 1) C 3- C 4 1.97471 -0.69002 62(v),72(v),201(v),63(g) + 68(g),123(v),67(g),70(g) + 36. BD ( 1) C 3- H 15 1.97904 -0.57683 65(v),68(v),175(v),123(v) + 70(v),62(v) + 37. BD ( 1) C 4- C 5 1.98026 -0.69173 75(v),67(v),71(g),436(v) + 72(g),66(g),150(v),81(v) + 227(v),228(v),149(v),70(g) + 38. BD ( 2) C 4- C 5 1.63073 -0.30938 64(v),74(v),82(v),437(v) + 229(v),151(v),153(v) + 39. BD ( 1) C 4- H 16 1.97901 -0.57792 71(v),63(v),201(v),149(v) + 67(v) + 40. BD ( 1) C 5- C 6 1.97085 -0.66932 91(v),76(v),70(v),68(g) + 254(v),436(v),73(g),72(g) + 176(v),175(v),78(v),79(v) + 41. BD ( 1) C 5- C 14 1.97257 -0.64275 73(v),80(v),66(v),88(v) + 305(v),68(g),227(v),91(g) + 409(v),175(v),71(g),81(g) + 75(v),77(v) + 42. BD ( 1) C 6- C 7 1.97486 -0.69693 62(v),72(v),65(g),71(g) + 202(v),279(v),123(v),76(g) + 75(g),201(v),77(v) + 43. BD ( 2) C 6- C 7 1.65255 -0.31529 64(v),69(v),78(v),79(v) + 125(v),203(v),206(v) + 44. BD ( 1) C 6- C 8 1.97738 -0.62755 80(v),68(v),65(v),306(v) + 253(v),201(v),73(g),202(v) + 72(v),81(v) + 45. BD ( 1) C 7- H 17 1.97884 -0.57886 71(v),63(v),227(v),123(v) + 62(v) + 46. BD ( 1) C 8- C 9 1.97804 -0.62512 73(v),91(v),83(v),331(v) + 228(v),435(v),80(g),71(v) + 72(v) + 47. BD ( 1) C 8- H 18 1.96240 -0.56304 74(v),82(v),71(v),81(v) + 229(v),307(v) + 48. BD ( 1) C 8- H 19 1.96240 -0.56304 74(v),82(v),71(v),81(v) + 229(v),307(v) + 49. BD ( 1) C 9- C 10 1.98218 -0.69124 87(v),72(v),81(g),83(g) + 436(v),357(v),435(v),279(v) + 77(g),358(v),85(g),75(v) + 50. BD ( 1) C 9- C 14 1.97087 -0.66482 68(v),85(v),92(v),91(g) + 80(g),202(v),332(v),410(v) + 72(g),331(v),409(v),78(v) + 79(v) + 51. BD ( 2) C 9- C 14 1.61221 -0.29936 84(v),89(v),69(v),78(v) + 79(v),411(v),333(v),203(v) + 52. BD ( 1) C 10- C 11 1.98150 -0.68271 77(v),90(v),305(v),80(g) + 86(g),383(v),384(v),85(g) + 308(v) + 53. BD ( 2) C 10- C 11 1.66527 -0.30870 82(v),89(v),385(v) + 54. BD ( 1) C 10- H 20 1.98030 -0.57250 81(v),86(v),305(v),357(v) + 87(v),310(v) + 55. BD ( 1) C 11- C 12 1.98374 -0.68419 92(v),85(v),409(v),331(v) + 88(g),83(g) + 56. BD ( 1) C 11- H 21 1.98050 -0.57010 88(v),80(v),331(v),383(v) + 90(v),85(v) + 57. BD ( 1) C 12- C 13 1.98208 -0.68391 72(v),87(v),435(v),91(g) + 86(g),357(v),358(v),92(g) + 58. BD ( 2) C 12- C 13 1.67580 -0.31001 84(v),82(v),359(v),439(v) + 59. BD ( 1) C 12- H 22 1.98040 -0.56983 83(v),91(v),409(v),357(v) + 87(v),92(v) + 60. BD ( 1) C 13- C 14 1.98024 -0.68648 90(v),77(v),81(g),202(v) + 72(g),88(g),71(v),383(v) + 305(v),306(v),384(v),92(g) + 61. BD ( 1) C 13- H 23 1.98006 -0.57328 81(v),86(v),435(v),383(v) + 90(v) + ------ non-Lewis ---------------------------------- + 62. BD*( 1)Br 1- C 2 0.02932 0.17166 + 63. BD*( 1) C 2- C 3 0.02687 0.60445 + 64. BD*( 2) C 2- C 3 0.39748 0.05454 + 65. BD*( 1) C 2- C 7 0.02575 0.60550 + 66. BD*( 1) C 3- C 4 0.01342 0.62935 + 67. BD*( 1) C 3- H 15 0.01306 0.48004 + 68. BD*( 1) C 4- C 5 0.01979 0.63741 + 69. BD*( 2) C 4- C 5 0.36891 0.07697 + 70. BD*( 1) C 4- H 16 0.01339 0.48378 + 71. BD*( 1) C 5- C 6 0.02545 0.61072 + 72. BD*( 1) C 5- C 14 0.02534 0.53968 + 73. BD*( 1) C 6- C 7 0.02028 0.63991 + 74. BD*( 2) C 6- C 7 0.32853 0.08028 + 75. BD*( 1) C 6- C 8 0.01565 0.46031 + 76. BD*( 1) C 7- H 17 0.01499 0.47399 + 77. BD*( 1) C 8- C 9 0.01625 0.46230 + 78. BD*( 1) C 8- H 18 0.01481 0.43240 + 79. BD*( 1) C 8- H 19 0.01481 0.43240 + 80. BD*( 1) C 9- C 10 0.01896 0.64428 + 81. BD*( 1) C 9- C 14 0.02590 0.61409 + 82. BD*( 2) C 9- C 14 0.38167 0.08240 + 83. BD*( 1) C 10- C 11 0.01274 0.63048 + 84. BD*( 2) C 10- C 11 0.33936 0.07598 + 85. BD*( 1) C 10- H 20 0.01408 0.48627 + 86. BD*( 1) C 11- C 12 0.01392 0.62760 + 87. BD*( 1) C 11- H 21 0.01213 0.49251 + 88. BD*( 1) C 12- C 13 0.01235 0.63549 + 89. BD*( 2) C 12- C 13 0.32850 0.07798 + 90. BD*( 1) C 12- H 22 0.01233 0.49239 + 91. BD*( 1) C 13- C 14 0.02006 0.64032 + 92. BD*( 1) C 13- H 23 0.01376 0.48802 + 93. RY ( 1)Br 1 0.00339 0.75159 + 94. RY ( 2)Br 1 0.00118 1.01572 + 95. RY ( 3)Br 1 0.00022 0.84617 + 96. RY ( 4)Br 1 0.00017 0.99637 + 97. RY ( 5)Br 1 0.00012 0.51686 + 98. RY ( 6)Br 1 0.00003 1.23438 + 99. RY ( 7)Br 1 0.00002 1.15455 + 100. RY ( 8)Br 1 0.00001 1.48897 + 101. RY ( 9)Br 1 0.00001 1.02866 + 102. RY (10)Br 1 0.00001 1.42182 + 103. RY (11)Br 1 0.00000 3.75412 + 104. RY (12)Br 1 0.00000 2.14070 + 105. RY (13)Br 1 0.00000 2.35329 + 106. RY (14)Br 1 0.00000 1.78582 + 107. RY (15)Br 1 0.00000 2.31884 + 108. RY (16)Br 1 0.00000 5.09476 + 109. RY (17)Br 1 0.00000 2.24648 + 110. RY (18)Br 1 0.00000 2.87063 + 111. RY (19)Br 1 0.00000 1.68595 + 112. RY (20)Br 1 0.00000 1.70087 + 113. RY (21)Br 1 0.00000 2.60028 + 114. RY (22)Br 1 0.00000 1.67282 + 115. RY (23)Br 1 0.00000 3.90839 + 116. RY (24)Br 1 0.00000 1.72528 + 117. RY (25)Br 1 0.00000 2.53499 + 118. RY (26)Br 1 0.00000 3.92355 + 119. RY (27)Br 1 0.00000 2.92498 + 120. RY (28)Br 1 0.00000 2.07886 + 121. RY (29)Br 1 0.00000 2.81690 + 122. RY (30)Br 1 0.00000 2.40352 + 123. RY ( 1) C 2 0.00507 1.42603 + 124. RY ( 2) C 2 0.00461 1.13941 + 125. RY ( 3) C 2 0.00267 0.99683 + 126. RY ( 4) C 2 0.00058 1.03363 + 127. RY ( 5) C 2 0.00052 1.70984 + 128. RY ( 6) C 2 0.00051 2.75145 + 129. RY ( 7) C 2 0.00031 0.89885 + 130. RY ( 8) C 2 0.00026 3.58814 + 131. RY ( 9) C 2 0.00023 3.16816 + 132. RY (10) C 2 0.00008 2.20838 + 133. RY (11) C 2 0.00003 2.83580 + 134. RY (12) C 2 0.00001 2.85112 + 135. RY (13) C 2 0.00001 2.91347 + 136. RY (14) C 2 0.00001 2.27848 + 137. RY (15) C 2 0.00000 3.68614 + 138. RY (16) C 2 0.00000 2.30838 + 139. RY (17) C 2 0.00000 4.13160 + 140. RY (18) C 2 0.00000 2.11636 + 141. RY (19) C 2 0.00000 3.29042 + 142. RY (20) C 2 0.00000 3.67566 + 143. RY (21) C 2 0.00000 4.64653 + 144. RY (22) C 2 0.00000 3.05122 + 145. RY (23) C 2 0.00000 3.93377 + 146. RY (24) C 2 0.00000 2.64334 + 147. RY (25) C 2 0.00000 3.40460 + 148. RY (26) C 2 0.00000 15.68108 + 149. RY ( 1) C 3 0.00462 1.46253 + 150. RY ( 2) C 3 0.00199 1.25225 + 151. RY ( 3) C 3 0.00155 0.72719 + 152. RY ( 4) C 3 0.00073 1.68141 + 153. RY ( 5) C 3 0.00037 2.48276 + 154. RY ( 6) C 3 0.00032 1.84709 + 155. RY ( 7) C 3 0.00015 2.52066 + 156. RY ( 8) C 3 0.00013 1.83036 + 157. RY ( 9) C 3 0.00006 3.07363 + 158. RY (10) C 3 0.00005 2.66521 + 159. RY (11) C 3 0.00001 3.50065 + 160. RY (12) C 3 0.00000 2.62358 + 161. RY (13) C 3 0.00000 2.70470 + 162. RY (14) C 3 0.00000 1.72977 + 163. RY (15) C 3 0.00000 3.98984 + 164. RY (16) C 3 0.00000 4.14582 + 165. RY (17) C 3 0.00000 2.78954 + 166. RY (18) C 3 0.00000 2.17419 + 167. RY (19) C 3 0.00000 3.52409 + 168. RY (20) C 3 0.00000 3.52182 + 169. RY (21) C 3 0.00000 3.31435 + 170. RY (22) C 3 0.00000 7.68826 + 171. RY (23) C 3 0.00000 3.09201 + 172. RY (24) C 3 0.00000 2.97351 + 173. RY (25) C 3 0.00000 7.79343 + 174. RY (26) C 3 0.00000 9.84820 + 175. RY ( 1) C 4 0.00374 1.73783 + 176. RY ( 2) C 4 0.00150 1.52766 + 177. RY ( 3) C 4 0.00114 0.61010 + 178. RY ( 4) C 4 0.00063 1.72211 + 179. RY ( 5) C 4 0.00036 2.99154 + 180. RY ( 6) C 4 0.00026 3.33916 + 181. RY ( 7) C 4 0.00013 1.54726 + 182. RY ( 8) C 4 0.00012 2.44981 + 183. RY ( 9) C 4 0.00007 2.12022 + 184. RY (10) C 4 0.00003 2.33147 + 185. RY (11) C 4 0.00002 3.23666 + 186. RY (12) C 4 0.00001 2.95016 + 187. RY (13) C 4 0.00001 2.12702 + 188. RY (14) C 4 0.00001 1.91393 + 189. RY (15) C 4 0.00001 3.48714 + 190. RY (16) C 4 0.00000 3.66373 + 191. RY (17) C 4 0.00000 1.90613 + 192. RY (18) C 4 0.00000 3.01950 + 193. RY (19) C 4 0.00000 17.05656 + 194. RY (20) C 4 0.00000 3.92015 + 195. RY (21) C 4 0.00000 3.26474 + 196. RY (22) C 4 0.00000 3.62988 + 197. RY (23) C 4 0.00000 4.97654 + 198. RY (24) C 4 0.00000 3.11392 + 199. RY (25) C 4 0.00000 3.71757 + 200. RY (26) C 4 0.00000 3.22598 + 201. RY ( 1) C 5 0.00516 1.56780 + 202. RY ( 2) C 5 0.00332 1.82985 + 203. RY ( 3) C 5 0.00131 0.73415 + 204. RY ( 4) C 5 0.00057 2.20102 + 205. RY ( 5) C 5 0.00053 2.43711 + 206. RY ( 6) C 5 0.00034 2.68334 + 207. RY ( 7) C 5 0.00033 2.77404 + 208. RY ( 8) C 5 0.00028 3.88221 + 209. RY ( 9) C 5 0.00014 3.08810 + 210. RY (10) C 5 0.00012 3.79330 + 211. RY (11) C 5 0.00009 2.30615 + 212. RY (12) C 5 0.00009 2.48051 + 213. RY (13) C 5 0.00006 2.19541 + 214. RY (14) C 5 0.00002 3.81152 + 215. RY (15) C 5 0.00002 2.82876 + 216. RY (16) C 5 0.00001 3.72853 + 217. RY (17) C 5 0.00001 2.32030 + 218. RY (18) C 5 0.00001 3.97374 + 219. RY (19) C 5 0.00000 2.49686 + 220. RY (20) C 5 0.00000 4.47312 + 221. RY (21) C 5 0.00000 2.60990 + 222. RY (22) C 5 0.00000 4.63466 + 223. RY (23) C 5 0.00000 5.16053 + 224. RY (24) C 5 0.00000 3.25864 + 225. RY (25) C 5 0.00000 3.36535 + 226. RY (26) C 5 0.00000 16.69751 + 227. RY ( 1) C 6 0.00423 1.86415 + 228. RY ( 2) C 6 0.00205 1.60412 + 229. RY ( 3) C 6 0.00184 0.72531 + 230. RY ( 4) C 6 0.00064 2.52452 + 231. RY ( 5) C 6 0.00049 2.45338 + 232. RY ( 6) C 6 0.00033 3.24618 + 233. RY ( 7) C 6 0.00032 3.21968 + 234. RY ( 8) C 6 0.00021 2.86929 + 235. RY ( 9) C 6 0.00015 2.17575 + 236. RY (10) C 6 0.00012 3.16311 + 237. RY (11) C 6 0.00008 2.73462 + 238. RY (12) C 6 0.00006 2.92672 + 239. RY (13) C 6 0.00004 3.63997 + 240. RY (14) C 6 0.00002 2.15749 + 241. RY (15) C 6 0.00002 2.41077 + 242. RY (16) C 6 0.00001 3.10326 + 243. RY (17) C 6 0.00001 3.49518 + 244. RY (18) C 6 0.00001 3.58775 + 245. RY (19) C 6 0.00000 3.79622 + 246. RY (20) C 6 0.00000 19.31837 + 247. RY (21) C 6 0.00000 3.78734 + 248. RY (22) C 6 0.00000 3.01732 + 249. RY (23) C 6 0.00000 3.88837 + 250. RY (24) C 6 0.00000 2.60201 + 251. RY (25) C 6 0.00000 3.42438 + 252. RY (26) C 6 0.00000 2.63250 + 253. RY ( 1) C 7 0.00463 1.41572 + 254. RY ( 2) C 7 0.00227 1.33922 + 255. RY ( 3) C 7 0.00121 0.67592 + 256. RY ( 4) C 7 0.00083 1.87059 + 257. RY ( 5) C 7 0.00035 2.69367 + 258. RY ( 6) C 7 0.00033 1.89222 + 259. RY ( 7) C 7 0.00022 2.52530 + 260. RY ( 8) C 7 0.00014 1.77021 + 261. RY ( 9) C 7 0.00010 2.00964 + 262. RY (10) C 7 0.00004 3.53817 + 263. RY (11) C 7 0.00004 1.64097 + 264. RY (12) C 7 0.00003 3.38632 + 265. RY (13) C 7 0.00001 3.28004 + 266. RY (14) C 7 0.00001 3.02721 + 267. RY (15) C 7 0.00001 2.52185 + 268. RY (16) C 7 0.00000 3.17243 + 269. RY (17) C 7 0.00000 3.43623 + 270. RY (18) C 7 0.00000 3.16698 + 271. RY (19) C 7 0.00000 5.09878 + 272. RY (20) C 7 0.00000 3.16529 + 273. RY (21) C 7 0.00000 11.58394 + 274. RY (22) C 7 0.00000 3.15304 + 275. RY (23) C 7 0.00000 4.06085 + 276. RY (24) C 7 0.00000 9.84032 + 277. RY (25) C 7 0.00000 2.90380 + 278. RY (26) C 7 0.00000 2.12161 + 279. RY ( 1) C 8 0.00202 1.53992 + 280. RY ( 2) C 8 0.00114 1.22663 + 281. RY ( 3) C 8 0.00079 1.19245 + 282. RY ( 4) C 8 0.00047 1.81034 + 283. RY ( 5) C 8 0.00045 2.29493 + 284. RY ( 6) C 8 0.00025 2.46904 + 285. RY ( 7) C 8 0.00018 2.05213 + 286. RY ( 8) C 8 0.00014 1.57824 + 287. RY ( 9) C 8 0.00005 2.12330 + 288. RY (10) C 8 0.00003 2.21467 + 289. RY (11) C 8 0.00002 2.74582 + 290. RY (12) C 8 0.00002 3.27138 + 291. RY (13) C 8 0.00001 3.21062 + 292. RY (14) C 8 0.00001 2.77473 + 293. RY (15) C 8 0.00001 3.70544 + 294. RY (16) C 8 0.00000 2.39546 + 295. RY (17) C 8 0.00000 2.89807 + 296. RY (18) C 8 0.00000 5.85929 + 297. RY (19) C 8 0.00000 3.42784 + 298. RY (20) C 8 0.00000 8.30161 + 299. RY (21) C 8 0.00000 2.57772 + 300. RY (22) C 8 0.00000 10.70493 + 301. RY (23) C 8 0.00000 3.23912 + 302. RY (24) C 8 0.00000 5.81767 + 303. RY (25) C 8 0.00000 3.48050 + 304. RY (26) C 8 0.00000 3.68845 + 305. RY ( 1) C 9 0.00452 1.76382 + 306. RY ( 2) C 9 0.00188 1.73860 + 307. RY ( 3) C 9 0.00181 0.74305 + 308. RY ( 4) C 9 0.00059 2.08362 + 309. RY ( 5) C 9 0.00049 2.48041 + 310. RY ( 6) C 9 0.00037 3.53829 + 311. RY ( 7) C 9 0.00029 3.23843 + 312. RY ( 8) C 9 0.00021 2.95071 + 313. RY ( 9) C 9 0.00015 2.19176 + 314. RY (10) C 9 0.00013 2.92772 + 315. RY (11) C 9 0.00007 3.40122 + 316. RY (12) C 9 0.00004 3.62917 + 317. RY (13) C 9 0.00004 2.17412 + 318. RY (14) C 9 0.00002 2.61282 + 319. RY (15) C 9 0.00001 2.31073 + 320. RY (16) C 9 0.00001 3.37904 + 321. RY (17) C 9 0.00001 3.04226 + 322. RY (18) C 9 0.00000 3.29774 + 323. RY (19) C 9 0.00000 3.55788 + 324. RY (20) C 9 0.00000 3.82135 + 325. RY (21) C 9 0.00000 2.90244 + 326. RY (22) C 9 0.00000 3.74937 + 327. RY (23) C 9 0.00000 2.64375 + 328. RY (24) C 9 0.00000 3.38371 + 329. RY (25) C 9 0.00000 19.70123 + 330. RY (26) C 9 0.00000 2.72897 + 331. RY ( 1) C 10 0.00402 1.69626 + 332. RY ( 2) C 10 0.00157 1.46862 + 333. RY ( 3) C 10 0.00095 0.59457 + 334. RY ( 4) C 10 0.00062 1.53758 + 335. RY ( 5) C 10 0.00036 3.05219 + 336. RY ( 6) C 10 0.00026 3.31830 + 337. RY ( 7) C 10 0.00011 2.27783 + 338. RY ( 8) C 10 0.00005 3.45596 + 339. RY ( 9) C 10 0.00003 1.76909 + 340. RY (10) C 10 0.00002 2.62805 + 341. RY (11) C 10 0.00002 1.69912 + 342. RY (12) C 10 0.00002 2.09302 + 343. RY (13) C 10 0.00001 2.99869 + 344. RY (14) C 10 0.00001 3.22216 + 345. RY (15) C 10 0.00000 3.40489 + 346. RY (16) C 10 0.00000 2.77988 + 347. RY (17) C 10 0.00000 3.22057 + 348. RY (18) C 10 0.00000 2.35872 + 349. RY (19) C 10 0.00000 3.86158 + 350. RY (20) C 10 0.00000 16.99444 + 351. RY (21) C 10 0.00000 3.39232 + 352. RY (22) C 10 0.00000 2.67701 + 353. RY (23) C 10 0.00000 3.98777 + 354. RY (24) C 10 0.00000 4.86783 + 355. RY (25) C 10 0.00000 2.80563 + 356. RY (26) C 10 0.00000 3.34216 + 357. RY ( 1) C 11 0.00434 1.63972 + 358. RY ( 2) C 11 0.00141 1.39245 + 359. RY ( 3) C 11 0.00126 0.58093 + 360. RY ( 4) C 11 0.00046 1.42624 + 361. RY ( 5) C 11 0.00037 3.02645 + 362. RY ( 6) C 11 0.00029 3.40564 + 363. RY ( 7) C 11 0.00007 2.39307 + 364. RY ( 8) C 11 0.00003 2.15729 + 365. RY ( 9) C 11 0.00001 3.23838 + 366. RY (10) C 11 0.00001 1.38376 + 367. RY (11) C 11 0.00001 2.56307 + 368. RY (12) C 11 0.00001 3.40260 + 369. RY (13) C 11 0.00000 4.38004 + 370. RY (14) C 11 0.00000 3.12075 + 371. RY (15) C 11 0.00000 1.78632 + 372. RY (16) C 11 0.00000 1.86383 + 373. RY (17) C 11 0.00000 3.58448 + 374. RY (18) C 11 0.00000 2.65009 + 375. RY (19) C 11 0.00000 3.25285 + 376. RY (20) C 11 0.00000 10.96759 + 377. RY (21) C 11 0.00000 3.11679 + 378. RY (22) C 11 0.00000 4.12679 + 379. RY (23) C 11 0.00000 7.16099 + 380. RY (24) C 11 0.00000 3.01730 + 381. RY (25) C 11 0.00000 3.31225 + 382. RY (26) C 11 0.00000 5.45576 + 383. RY ( 1) C 12 0.00434 1.63219 + 384. RY ( 2) C 12 0.00141 1.37630 + 385. RY ( 3) C 12 0.00110 0.60557 + 386. RY ( 4) C 12 0.00045 1.38837 + 387. RY ( 5) C 12 0.00037 3.03063 + 388. RY ( 6) C 12 0.00028 3.40404 + 389. RY ( 7) C 12 0.00007 2.40599 + 390. RY ( 8) C 12 0.00002 2.18161 + 391. RY ( 9) C 12 0.00001 3.51321 + 392. RY (10) C 12 0.00001 2.68420 + 393. RY (11) C 12 0.00001 1.24016 + 394. RY (12) C 12 0.00000 3.29695 + 395. RY (13) C 12 0.00000 2.70872 + 396. RY (14) C 12 0.00000 4.67042 + 397. RY (15) C 12 0.00000 3.05812 + 398. RY (16) C 12 0.00000 1.85482 + 399. RY (17) C 12 0.00000 2.05259 + 400. RY (18) C 12 0.00000 11.69754 + 401. RY (19) C 12 0.00000 2.92052 + 402. RY (20) C 12 0.00000 3.08164 + 403. RY (21) C 12 0.00000 5.24236 + 404. RY (22) C 12 0.00000 3.27857 + 405. RY (23) C 12 0.00000 2.92326 + 406. RY (24) C 12 0.00000 3.11346 + 407. RY (25) C 12 0.00000 3.29530 + 408. RY (26) C 12 0.00000 8.15336 + 409. RY ( 1) C 13 0.00391 1.69387 + 410. RY ( 2) C 13 0.00142 1.60267 + 411. RY ( 3) C 13 0.00112 0.56732 + 412. RY ( 4) C 13 0.00065 1.60340 + 413. RY ( 5) C 13 0.00034 3.12049 + 414. RY ( 6) C 13 0.00026 3.37354 + 415. RY ( 7) C 13 0.00014 2.29350 + 416. RY ( 8) C 13 0.00011 1.57102 + 417. RY ( 9) C 13 0.00005 2.09501 + 418. RY (10) C 13 0.00004 3.04033 + 419. RY (11) C 13 0.00002 2.89403 + 420. RY (12) C 13 0.00001 2.76702 + 421. RY (13) C 13 0.00001 2.17043 + 422. RY (14) C 13 0.00001 3.29224 + 423. RY (15) C 13 0.00000 1.75468 + 424. RY (16) C 13 0.00000 4.70336 + 425. RY (17) C 13 0.00000 3.42374 + 426. RY (18) C 13 0.00000 1.99849 + 427. RY (19) C 13 0.00000 3.21070 + 428. RY (20) C 13 0.00000 15.79479 + 429. RY (21) C 13 0.00000 3.18631 + 430. RY (22) C 13 0.00000 5.08569 + 431. RY (23) C 13 0.00000 3.70928 + 432. RY (24) C 13 0.00000 2.81193 + 433. RY (25) C 13 0.00000 3.34596 + 434. RY (26) C 13 0.00000 4.14830 + 435. RY ( 1) C 14 0.00573 1.53640 + 436. RY ( 2) C 14 0.00330 1.82767 + 437. RY ( 3) C 14 0.00130 0.74834 + 438. RY ( 4) C 14 0.00060 1.90953 + 439. RY ( 5) C 14 0.00044 2.56880 + 440. RY ( 6) C 14 0.00040 2.83157 + 441. RY ( 7) C 14 0.00038 2.60282 + 442. RY ( 8) C 14 0.00027 3.87414 + 443. RY ( 9) C 14 0.00014 3.54892 + 444. RY (10) C 14 0.00012 3.11620 + 445. RY (11) C 14 0.00009 2.87234 + 446. RY (12) C 14 0.00008 2.30904 + 447. RY (13) C 14 0.00005 2.02834 + 448. RY (14) C 14 0.00002 3.83166 + 449. RY (15) C 14 0.00002 2.81635 + 450. RY (16) C 14 0.00002 3.53195 + 451. RY (17) C 14 0.00001 2.64126 + 452. RY (18) C 14 0.00000 3.93748 + 453. RY (19) C 14 0.00000 4.85307 + 454. RY (20) C 14 0.00000 1.88572 + 455. RY (21) C 14 0.00000 4.67746 + 456. RY (22) C 14 0.00000 3.21516 + 457. RY (23) C 14 0.00000 3.97297 + 458. RY (24) C 14 0.00000 3.22381 + 459. RY (25) C 14 0.00000 3.37321 + 460. RY (26) C 14 0.00000 18.03845 + 461. RY ( 1) H 15 0.00055 0.61861 + 462. RY ( 2) H 15 0.00012 2.20644 + 463. RY ( 3) H 15 0.00010 2.12796 + 464. RY ( 4) H 15 0.00007 2.54503 + 465. RY ( 5) H 15 0.00001 3.02666 + 466. RY ( 1) H 16 0.00048 0.78016 + 467. RY ( 2) H 16 0.00012 2.22002 + 468. RY ( 3) H 16 0.00010 2.00691 + 469. RY ( 4) H 16 0.00006 2.60500 + 470. RY ( 5) H 16 0.00001 3.06374 + 471. RY ( 1) H 17 0.00075 0.68138 + 472. RY ( 2) H 17 0.00012 2.22332 + 473. RY ( 3) H 17 0.00010 2.16205 + 474. RY ( 4) H 17 0.00007 2.50633 + 475. RY ( 5) H 17 0.00001 3.06194 + 476. RY ( 1) H 18 0.00056 1.01571 + 477. RY ( 2) H 18 0.00014 2.46569 + 478. RY ( 3) H 18 0.00007 2.29624 + 479. RY ( 4) H 18 0.00002 2.44134 + 480. RY ( 5) H 18 0.00001 2.35194 + 481. RY ( 1) H 19 0.00056 1.01571 + 482. RY ( 2) H 19 0.00014 2.46569 + 483. RY ( 3) H 19 0.00007 2.29624 + 484. RY ( 4) H 19 0.00002 2.44135 + 485. RY ( 5) H 19 0.00001 2.35192 + 486. RY ( 1) H 20 0.00045 0.73691 + 487. RY ( 2) H 20 0.00012 2.22330 + 488. RY ( 3) H 20 0.00010 2.04972 + 489. RY ( 4) H 20 0.00005 2.58891 + 490. RY ( 5) H 20 0.00001 3.05250 + 491. RY ( 1) H 21 0.00026 0.61259 + 492. RY ( 2) H 21 0.00011 2.20512 + 493. RY ( 3) H 21 0.00008 2.15261 + 494. RY ( 4) H 21 0.00005 2.56257 + 495. RY ( 5) H 21 0.00001 3.01355 + 496. RY ( 1) H 22 0.00027 0.60524 + 497. RY ( 2) H 22 0.00011 2.20562 + 498. RY ( 3) H 22 0.00009 2.15958 + 499. RY ( 4) H 22 0.00005 2.56356 + 500. RY ( 5) H 22 0.00001 3.01487 + 501. RY ( 1) H 23 0.00051 0.74355 + 502. RY ( 2) H 23 0.00013 2.22386 + 503. RY ( 3) H 23 0.00010 2.05396 + 504. RY ( 4) H 23 0.00006 2.60412 + 505. RY ( 5) H 23 0.00001 3.06947 + ------------------------------- + Total Lewis 119.27017 ( 97.7624%) + Valence non-Lewis 2.58986 ( 2.1228%) + Rydberg non-Lewis 0.13997 ( 0.1147%) + ------------------------------- + Total unit 1 122.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 16 S 5 6 S 5 14 D 6 7 S 6 8 + S 7 17 S 8 9 S 8 18 S 8 19 S 9 10 D 9 14 D 10 11 S 10 20 S 11 12 + S 11 21 D 12 13 S 12 22 S 13 14 S 13 23 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.37559 1. CR ( 1)Br 1 + 2. 2.00000 -71.72379 2. CR ( 2)Br 1 + 3. 2.00000 -41.62044 4. CR ( 4)Br 1 + 4. 2.00000 -41.61337 6. CR ( 6)Br 1 + 5. 2.00000 -21.47724 7. CR ( 7)Br 1 + 6. 2.00000 -41.61340 8. CR ( 8)Br 1 + 7. 2.00000 -21.47726 9. CR ( 9)Br 1 + 8. 2.00000 -21.48478 5. CR ( 5)Br 1 + 9. 2.00000 -2.72996 12. CR (12)Br 1 + 10. 1.99999 -2.73896 11. CR (11)Br 1 + 11. 1.99999 -2.73306 14. CR (14)Br 1 + 12. 1.99999 -2.73898 10. CR (10)Br 1 + 13. 1.99999 -10.34749 15. CR ( 1) C 2 + 14. 1.99999 -10.30107 16. CR ( 1) C 3 + 15. 1.99999 -14.52073 3. CR ( 3)Br 1 + 16. 1.99999 -2.73916 13. CR (13)Br 1 + 17. 1.99999 -10.30079 17. CR ( 1) C 4 + 18. 1.99999 -10.30222 20. CR ( 1) C 7 + 19. 1.99999 -10.30297 21. CR ( 1) C 8 + 20. 1.99999 -10.29321 23. CR ( 1) C 10 + 21. 1.99999 -10.29202 24. CR ( 1) C 11 + 22. 1.99999 -10.29176 25. CR ( 1) C 12 + 23. 1.99999 -10.29380 26. CR ( 1) C 13 + 24. 1.99999 -10.30182 18. CR ( 1) C 5 + 25. 1.99999 -10.30598 19. CR ( 1) C 6 + 26. 1.99999 -10.29979 22. CR ( 1) C 9 + 27. 1.99999 -10.29868 27. CR ( 1) C 14 + 28. 1.99179 -0.75211 28. LP ( 1)Br 1 + 29. 1.98405 -0.71441 32. BD ( 1) C 2- C 3 + 30. 1.98374 -0.68419 55. BD ( 1) C 11- C 12 + 31. 1.98367 -0.63695 31. BD ( 1)Br 1- C 2 + 32. 1.98218 -0.69124 49. BD ( 1) C 9- C 10 + 33. 1.98208 -0.68391 57. BD ( 1) C 12- C 13 + 34. 1.98199 -0.71270 34. BD ( 1) C 2- C 7 + 35. 1.98150 -0.68271 52. BD ( 1) C 10- C 11 + 36. 1.98050 -0.57010 56. BD ( 1) C 11- H 21 + 37. 1.98040 -0.56983 59. BD ( 1) C 12- H 22 + 38. 1.98030 -0.57250 54. BD ( 1) C 10- H 20 + 39. 1.98026 -0.69173 37. BD ( 1) C 4- C 5 + 40. 1.98024 -0.68648 60. BD ( 1) C 13- C 14 + 41. 1.98006 -0.57328 61. BD ( 1) C 13- H 23 + 42. 1.97904 -0.57683 36. BD ( 1) C 3- H 15 + 43. 1.97901 -0.57792 39. BD ( 1) C 4- H 16 + 44. 1.97884 -0.57886 45. BD ( 1) C 7- H 17 + 45. 1.97804 -0.62512 46. BD ( 1) C 8- C 9 + 46. 1.97738 -0.62755 44. BD ( 1) C 6- C 8 + 47. 1.97486 -0.69693 42. BD ( 1) C 6- C 7 + 48. 1.97471 -0.69002 35. BD ( 1) C 3- C 4 + 49. 1.97284 -0.36714 29. LP ( 2)Br 1 + 50. 1.97257 -0.64275 41. BD ( 1) C 5- C 14 + 51. 1.97087 -0.66482 50. BD ( 1) C 9- C 14 + 52. 1.97085 -0.66932 40. BD ( 1) C 5- C 6 + 53. 1.96240 -0.56304 47. BD ( 1) C 8- H 18 + 54. 1.96240 -0.56304 48. BD ( 1) C 8- H 19 + 55. 1.94324 -0.36443 30. LP ( 3)Br 1 + 56. 1.68399 -0.33118 33. BD ( 2) C 2- C 3 + 57. 1.67580 -0.31001 58. BD ( 2) C 12- C 13 + 58. 1.66527 -0.30870 53. BD ( 2) C 10- C 11 + 59. 1.65255 -0.31529 43. BD ( 2) C 6- C 7 + 60. 1.63073 -0.30938 38. BD ( 2) C 4- C 5 + 61. 1.61221 -0.29936 51. BD ( 2) C 9- C 14 + 62. 0.39748 0.05454 64. BD*( 2) C 2- C 3 + 63. 0.38167 0.08240 82. BD*( 2) C 9- C 14 + 64. 0.36891 0.07697 69. BD*( 2) C 4- C 5 + 65. 0.33936 0.07598 84. BD*( 2) C 10- C 11 + 66. 0.32853 0.08028 74. BD*( 2) C 6- C 7 + 67. 0.32850 0.07798 89. BD*( 2) C 12- C 13 + 68. 0.02932 0.17166 62. BD*( 1)Br 1- C 2 + 69. 0.02687 0.60445 63. BD*( 1) C 2- C 3 + 70. 0.02590 0.61409 81. BD*( 1) C 9- C 14 + 71. 0.02575 0.60550 65. BD*( 1) C 2- C 7 + 72. 0.02545 0.61072 71. BD*( 1) C 5- C 6 + 73. 0.02534 0.53968 72. BD*( 1) C 5- C 14 + 74. 0.02028 0.63991 73. BD*( 1) C 6- C 7 + 75. 0.02006 0.64032 91. BD*( 1) C 13- C 14 + 76. 0.01979 0.63741 68. BD*( 1) C 4- C 5 + 77. 0.01896 0.64428 80. BD*( 1) C 9- C 10 + 78. 0.01625 0.46230 77. BD*( 1) C 8- C 9 + 79. 0.01565 0.46031 75. BD*( 1) C 6- C 8 + 80. 0.01499 0.47399 76. BD*( 1) C 7- H 17 + 81. 0.01481 0.43240 78. BD*( 1) C 8- H 18 + 82. 0.01481 0.43240 79. BD*( 1) C 8- H 19 + 83. 0.01408 0.48627 85. BD*( 1) C 10- H 20 + 84. 0.01392 0.62760 86. BD*( 1) C 11- C 12 + 85. 0.01376 0.48802 92. BD*( 1) C 13- H 23 + 86. 0.01342 0.62935 66. BD*( 1) C 3- C 4 + 87. 0.01339 0.48378 70. BD*( 1) C 4- H 16 + 88. 0.01306 0.48004 67. BD*( 1) C 3- H 15 + 89. 0.01274 0.63048 83. BD*( 1) C 10- C 11 + 90. 0.01235 0.63549 88. BD*( 1) C 12- C 13 + 91. 0.01233 0.49239 90. BD*( 1) C 12- H 22 + 92. 0.01213 0.49251 87. BD*( 1) C 11- H 21 + 93. 0.00573 1.53640 435. RY ( 1) C 14 + 94. 0.00516 1.56780 201. RY ( 1) C 5 + 95. 0.00507 1.42603 123. RY ( 1) C 2 + 96. 0.00463 1.41572 253. RY ( 1) C 7 + 97. 0.00462 1.46253 149. RY ( 1) C 3 + 98. 0.00461 1.13941 124. RY ( 2) C 2 + 99. 0.00452 1.76382 305. RY ( 1) C 9 + 100. 0.00434 1.63972 357. RY ( 1) C 11 + 101. 0.00434 1.63219 383. RY ( 1) C 12 + 102. 0.00423 1.86415 227. RY ( 1) C 6 + 103. 0.00402 1.69626 331. RY ( 1) C 10 + 104. 0.00391 1.69387 409. RY ( 1) C 13 + 105. 0.00374 1.73783 175. RY ( 1) C 4 + 106. 0.00339 0.75159 93. RY ( 1)Br 1 + 107. 0.00332 1.82985 202. RY ( 2) C 5 + 108. 0.00330 1.82767 436. RY ( 2) C 14 + 109. 0.00267 0.99683 125. RY ( 3) C 2 + 110. 0.00227 1.33922 254. RY ( 2) C 7 + 111. 0.00205 1.60412 228. RY ( 2) C 6 + 112. 0.00202 1.53992 279. RY ( 1) C 8 + 113. 0.00199 1.25225 150. RY ( 2) C 3 + 114. 0.00188 1.73860 306. RY ( 2) C 9 + 115. 0.00184 0.72531 229. RY ( 3) C 6 + 116. 0.00181 0.74305 307. RY ( 3) C 9 + 117. 0.00157 1.46862 332. RY ( 2) C 10 + 118. 0.00155 0.72719 151. RY ( 3) C 3 + 119. 0.00150 1.52766 176. RY ( 2) C 4 + 120. 0.00142 1.60267 410. RY ( 2) C 13 + 121. 0.00141 1.37630 384. RY ( 2) C 12 + 122. 0.00141 1.39245 358. RY ( 2) C 11 + 123. 0.00131 0.73415 203. RY ( 3) C 5 + 124. 0.00130 0.74834 437. RY ( 3) C 14 + 125. 0.00126 0.58093 359. RY ( 3) C 11 + 126. 0.00121 0.67592 255. RY ( 3) C 7 + 127. 0.00118 1.01572 94. RY ( 2)Br 1 + 128. 0.00114 0.61010 177. RY ( 3) C 4 + 129. 0.00114 1.22663 280. RY ( 2) C 8 + 130. 0.00112 0.56732 411. RY ( 3) C 13 + 131. 0.00110 0.60557 385. RY ( 3) C 12 + 132. 0.00095 0.59457 333. RY ( 3) C 10 + 133. 0.00083 1.87059 256. RY ( 4) C 7 + 134. 0.00079 1.19245 281. RY ( 3) C 8 + 135. 0.00075 0.68138 471. RY ( 1) H 17 + 136. 0.00073 1.68141 152. RY ( 4) C 3 + 137. 0.00065 1.60340 412. RY ( 4) C 13 + 138. 0.00064 2.52452 230. RY ( 4) C 6 + 139. 0.00063 1.72211 178. RY ( 4) C 4 + 140. 0.00062 1.53758 334. RY ( 4) C 10 + 141. 0.00060 1.90953 438. RY ( 4) C 14 + 142. 0.00059 2.08362 308. RY ( 4) C 9 + 143. 0.00058 1.03363 126. RY ( 4) C 2 + 144. 0.00057 2.20102 204. RY ( 4) C 5 + 145. 0.00056 1.01571 476. RY ( 1) H 18 + 146. 0.00056 1.01571 481. RY ( 1) H 19 + 147. 0.00055 0.61861 461. RY ( 1) H 15 + 148. 0.00053 2.43711 205. RY ( 5) C 5 + 149. 0.00052 1.70984 127. RY ( 5) C 2 + 150. 0.00051 0.74355 501. RY ( 1) H 23 + 151. 0.00051 2.75145 128. RY ( 6) C 2 + 152. 0.00049 2.48041 309. RY ( 5) C 9 + 153. 0.00049 2.45338 231. RY ( 5) C 6 + 154. 0.00048 0.78016 466. RY ( 1) H 16 + 155. 0.00047 1.81034 282. RY ( 4) C 8 + 156. 0.00046 1.42624 360. RY ( 4) C 11 + 157. 0.00045 2.29493 283. RY ( 5) C 8 + 158. 0.00045 1.38837 386. RY ( 4) C 12 + 159. 0.00045 0.73691 486. RY ( 1) H 20 + 160. 0.00044 2.56880 439. RY ( 5) C 14 + 161. 0.00040 2.83157 440. RY ( 6) C 14 + 162. 0.00038 2.60282 441. RY ( 7) C 14 + 163. 0.00037 2.48276 153. RY ( 5) C 3 + 164. 0.00037 3.03063 387. RY ( 5) C 12 + 165. 0.00037 3.53829 310. RY ( 6) C 9 + 166. 0.00037 3.02645 361. RY ( 5) C 11 + 167. 0.00036 2.99154 179. RY ( 5) C 4 + 168. 0.00036 3.05219 335. RY ( 5) C 10 + 169. 0.00035 2.69367 257. RY ( 5) C 7 + 170. 0.00034 3.12049 413. RY ( 5) C 13 + 171. 0.00034 2.68334 206. RY ( 6) C 5 + 172. 0.00033 1.89222 258. RY ( 6) C 7 + 173. 0.00033 2.77404 207. RY ( 7) C 5 + 174. 0.00033 3.24618 232. RY ( 6) C 6 + 175. 0.00032 1.84709 154. RY ( 6) C 3 + 176. 0.00032 3.21968 233. RY ( 7) C 6 + 177. 0.00031 0.89885 129. RY ( 7) C 2 + 178. 0.00029 3.23843 311. RY ( 7) C 9 + 179. 0.00029 3.40564 362. RY ( 6) C 11 + 180. 0.00028 3.88221 208. RY ( 8) C 5 + 181. 0.00028 3.40404 388. RY ( 6) C 12 + 182. 0.00027 3.87414 442. RY ( 8) C 14 + 183. 0.00026 3.31830 336. RY ( 6) C 10 + 184. 0.00026 3.37354 414. RY ( 6) C 13 + 185. 0.00027 0.60524 496. RY ( 1) H 22 + 186. 0.00026 0.61259 491. RY ( 1) H 21 + 187. 0.00026 3.58814 130. RY ( 8) C 2 + 188. 0.00026 3.33916 180. RY ( 6) C 4 + 189. 0.00025 2.46904 284. RY ( 6) C 8 + 190. 0.00023 3.16816 131. RY ( 9) C 2 + 191. 0.00022 2.52530 259. RY ( 7) C 7 + 192. 0.00022 0.84617 95. RY ( 3)Br 1 + 193. 0.00021 2.86929 234. RY ( 8) C 6 + 194. 0.00021 2.95071 312. RY ( 8) C 9 + 195. 0.00018 2.05213 285. RY ( 7) C 8 + 196. 0.00017 0.99637 96. RY ( 4)Br 1 + 197. 0.00015 2.17575 235. RY ( 9) C 6 + 198. 0.00015 2.19176 313. RY ( 9) C 9 + 199. 0.00015 2.52066 155. RY ( 7) C 3 + 200. 0.00014 3.08810 209. RY ( 9) C 5 + 201. 0.00014 3.54892 443. RY ( 9) C 14 + 202. 0.00014 1.57824 286. RY ( 8) C 8 + 203. 0.00014 2.29350 415. RY ( 7) C 13 + 204. 0.00014 1.77021 260. RY ( 8) C 7 + 205. 0.00014 2.46569 477. RY ( 2) H 18 + 206. 0.00014 2.46569 482. RY ( 2) H 19 + 207. 0.00013 2.92772 314. RY (10) C 9 + 208. 0.00013 1.83036 156. RY ( 8) C 3 + 209. 0.00013 1.54726 181. RY ( 7) C 4 + 210. 0.00012 3.16311 236. RY (10) C 6 + 211. 0.00012 2.22002 467. RY ( 2) H 16 + 212. 0.00013 2.22386 502. RY ( 2) H 23 + 213. 0.00012 3.79330 210. RY (10) C 5 + 214. 0.00012 2.22332 472. RY ( 2) H 17 + 215. 0.00012 3.11620 444. RY (10) C 14 + 216. 0.00012 0.51686 97. RY ( 5)Br 1 + 217. 0.00012 2.44981 182. RY ( 8) C 4 + 218. 0.00012 2.22330 487. RY ( 2) H 20 + 219. 0.00012 2.20644 462. RY ( 2) H 15 + 220. 0.00011 2.20562 497. RY ( 2) H 22 + 221. 0.00011 2.20512 492. RY ( 2) H 21 + 222. 0.00011 2.27783 337. RY ( 7) C 10 + 223. 0.00011 1.57102 416. RY ( 8) C 13 + 224. 0.00010 2.00964 261. RY ( 9) C 7 + 225. 0.00010 2.00691 468. RY ( 3) H 16 + 226. 0.00010 2.16205 473. RY ( 3) H 17 + 227. 0.00010 2.05396 503. RY ( 3) H 23 + 228. 0.00010 2.12796 463. RY ( 3) H 15 + 229. 0.00010 2.04972 488. RY ( 3) H 20 + 230. 0.00009 2.87234 445. RY (11) C 14 + 231. 0.00009 2.30615 211. RY (11) C 5 + 232. 0.00009 2.48051 212. RY (12) C 5 + 233. 0.00009 2.15958 498. RY ( 3) H 22 + 234. 0.00008 2.15261 493. RY ( 3) H 21 + 235. 0.00008 2.20838 132. RY (10) C 2 + 236. 0.00008 2.73462 237. RY (11) C 6 + 237. 0.00008 2.30904 446. RY (12) C 14 + 238. 0.00007 2.39307 363. RY ( 7) C 11 + 239. 0.00007 2.12022 183. RY ( 9) C 4 + 240. 0.00007 2.54503 464. RY ( 4) H 15 + 241. 0.00007 2.40599 389. RY ( 7) C 12 + 242. 0.00007 3.40122 315. RY (11) C 9 + 243. 0.00007 2.50633 474. RY ( 4) H 17 + 244. 0.00007 2.29624 478. RY ( 3) H 18 + 245. 0.00007 2.29624 483. RY ( 3) H 19 + 246. 0.00006 3.07363 157. RY ( 9) C 3 + 247. 0.00006 2.92672 238. RY (12) C 6 + 248. 0.00006 2.19541 213. RY (13) C 5 + 249. 0.00006 2.60500 469. RY ( 4) H 16 + 250. 0.00006 2.60412 504. RY ( 4) H 23 + 251. 0.00005 2.12330 287. RY ( 9) C 8 + 252. 0.00005 2.66521 158. RY (10) C 3 + 253. 0.00005 2.02834 447. RY (13) C 14 + 254. 0.00005 2.58891 489. RY ( 4) H 20 + 255. 0.00005 2.09501 417. RY ( 9) C 13 + 256. 0.00005 2.56257 494. RY ( 4) H 21 + 257. 0.00005 2.56356 499. RY ( 4) H 22 + 258. 0.00005 3.45596 338. RY ( 8) C 10 + 259. 0.00004 3.53817 262. RY (10) C 7 + 260. 0.00004 3.62917 316. RY (12) C 9 + 261. 0.00004 3.63997 239. RY (13) C 6 + 262. 0.00004 1.64097 263. RY (11) C 7 + 263. 0.00004 2.17412 317. RY (13) C 9 + 264. 0.00004 3.04033 418. RY (10) C 13 + 265. 0.00003 1.23438 98. RY ( 6)Br 1 + 266. 0.00003 2.21467 288. RY (10) C 8 + 267. 0.00003 2.33147 184. RY (10) C 4 + 268. 0.00003 2.83580 133. RY (11) C 2 + 269. 0.00003 3.38632 264. RY (12) C 7 + 270. 0.00003 1.76909 339. RY ( 9) C 10 + 271. 0.00003 2.15729 364. RY ( 8) C 11 + 272. 0.00002 2.62805 340. RY (10) C 10 + 273. 0.00002 2.18161 390. RY ( 8) C 12 + 274. 0.00002 3.23666 185. RY (11) C 4 + 275. 0.00002 2.15749 240. RY (14) C 6 + 276. 0.00002 1.15455 99. RY ( 7)Br 1 + 277. 0.00002 3.81152 214. RY (14) C 5 + 278. 0.00002 2.82876 215. RY (15) C 5 + 279. 0.00002 2.74582 289. RY (11) C 8 + 280. 0.00002 3.27138 290. RY (12) C 8 + 281. 0.00002 2.61282 318. RY (14) C 9 + 282. 0.00002 2.89403 419. RY (11) C 13 + 283. 0.00002 3.83166 448. RY (14) C 14 + 284. 0.00002 1.69912 341. RY (11) C 10 + 285. 0.00002 2.41077 241. RY (15) C 6 + 286. 0.00002 2.09302 342. RY (12) C 10 + 287. 0.00002 2.81635 449. RY (15) C 14 + 288. 0.00002 3.53195 450. RY (16) C 14 + 289. 0.00002 2.44134 479. RY ( 4) H 18 + 290. 0.00002 2.44135 484. RY ( 4) H 19 + 291. 0.00001 2.95016 186. RY (12) C 4 + 292. 0.00001 2.12702 187. RY (13) C 4 + 293. 0.00001 3.72853 216. RY (16) C 5 + 294. 0.00001 3.10326 242. RY (16) C 6 + 295. 0.00001 3.28004 265. RY (13) C 7 + 296. 0.00001 3.21062 291. RY (13) C 8 + 297. 0.00001 2.77473 292. RY (14) C 8 + 298. 0.00001 3.23838 365. RY ( 9) C 11 + 299. 0.00001 2.76702 420. RY (12) C 13 + 300. 0.00001 3.51321 391. RY ( 9) C 12 + 301. 0.00001 3.50065 159. RY (11) C 3 + 302. 0.00001 2.31073 319. RY (15) C 9 + 303. 0.00001 1.48897 100. RY ( 8)Br 1 + 304. 0.00001 2.85112 134. RY (12) C 2 + 305. 0.00001 2.99869 343. RY (13) C 10 + 306. 0.00001 2.91347 135. RY (13) C 2 + 307. 0.00001 3.02721 266. RY (14) C 7 + 308. 0.00001 3.70544 293. RY (15) C 8 + 309. 0.00001 1.38376 366. RY (10) C 11 + 310. 0.00001 2.56307 367. RY (11) C 11 + 311. 0.00001 2.68420 392. RY (10) C 12 + 312. 0.00001 2.17043 421. RY (13) C 13 + 313. 0.00001 1.24016 393. RY (11) C 12 + 314. 0.00001 2.32030 217. RY (17) C 5 + 315. 0.00001 3.49518 243. RY (17) C 6 + 316. 0.00001 3.37904 320. RY (16) C 9 + 317. 0.00001 3.04226 321. RY (17) C 9 + 318. 0.00001 1.02866 101. RY ( 9)Br 1 + 319. 0.00001 1.42182 102. RY (10)Br 1 + 320. 0.00001 2.27848 136. RY (14) C 2 + 321. 0.00001 1.91393 188. RY (14) C 4 + 322. 0.00001 3.48714 189. RY (15) C 4 + 323. 0.00001 3.29224 422. RY (14) C 13 + 324. 0.00001 2.64126 451. RY (17) C 14 + 325. 0.00001 3.02666 465. RY ( 5) H 15 + 326. 0.00001 3.06194 475. RY ( 5) H 17 + 327. 0.00000 3.75412 103. RY (11)Br 1 + 328. 0.00000 2.14070 104. RY (12)Br 1 + 329. 0.00000 3.68614 137. RY (15) C 2 + 330. 0.00000 2.30838 138. RY (16) C 2 + 331. 0.00000 2.62358 160. RY (12) C 3 + 332. 0.00000 3.66373 190. RY (16) C 4 + 333. 0.00001 3.97374 218. RY (18) C 5 + 334. 0.00001 3.58775 244. RY (18) C 6 + 335. 0.00001 2.52185 267. RY (15) C 7 + 336. 0.00001 3.22216 344. RY (14) C 10 + 337. 0.00001 2.35194 480. RY ( 5) H 18 + 338. 0.00001 2.35192 485. RY ( 5) H 19 + 339. 0.00000 3.17243 268. RY (16) C 7 + 340. 0.00000 2.35329 105. RY (13)Br 1 + 341. 0.00000 1.78582 106. RY (14)Br 1 + 342. 0.00000 2.31884 107. RY (15)Br 1 + 343. 0.00000 5.09476 108. RY (16)Br 1 + 344. 0.00000 2.24648 109. RY (17)Br 1 + 345. 0.00000 2.87063 110. RY (18)Br 1 + 346. 0.00000 1.68595 111. RY (19)Br 1 + 347. 0.00000 4.13160 139. RY (17) C 2 + 348. 0.00000 2.70470 161. RY (13) C 3 + 349. 0.00000 1.72977 162. RY (14) C 3 + 350. 0.00000 3.98984 163. RY (15) C 3 + 351. 0.00000 1.70087 112. RY (20)Br 1 + 352. 0.00000 2.60028 113. RY (21)Br 1 + 353. 0.00000 1.67282 114. RY (22)Br 1 + 354. 0.00000 3.90839 115. RY (23)Br 1 + 355. 0.00000 1.72528 116. RY (24)Br 1 + 356. 0.00000 2.53499 117. RY (25)Br 1 + 357. 0.00000 3.92355 118. RY (26)Br 1 + 358. 0.00000 2.92498 119. RY (27)Br 1 + 359. 0.00000 2.07886 120. RY (28)Br 1 + 360. 0.00000 2.81690 121. RY (29)Br 1 + 361. 0.00000 2.40352 122. RY (30)Br 1 + 362. 0.00000 2.11636 140. RY (18) C 2 + 363. 0.00000 3.29042 141. RY (19) C 2 + 364. 0.00000 3.67566 142. RY (20) C 2 + 365. 0.00000 4.64653 143. RY (21) C 2 + 366. 0.00000 4.14582 164. RY (16) C 3 + 367. 0.00000 3.05122 144. RY (22) C 2 + 368. 0.00000 3.93377 145. RY (23) C 2 + 369. 0.00000 2.64334 146. RY (24) C 2 + 370. 0.00000 3.40460 147. RY (25) C 2 + 371. 0.00000 15.68108 148. RY (26) C 2 + 372. 0.00000 2.78954 165. RY (17) C 3 + 373. 0.00000 2.17419 166. RY (18) C 3 + 374. 0.00000 3.52409 167. RY (19) C 3 + 375. 0.00000 3.52182 168. RY (20) C 3 + 376. 0.00000 1.90613 191. RY (17) C 4 + 377. 0.00000 3.31435 169. RY (21) C 3 + 378. 0.00000 7.68826 170. RY (22) C 3 + 379. 0.00000 3.09201 171. RY (23) C 3 + 380. 0.00000 2.97351 172. RY (24) C 3 + 381. 0.00000 7.79343 173. RY (25) C 3 + 382. 0.00000 9.84820 174. RY (26) C 3 + 383. 0.00000 3.01950 192. RY (18) C 4 + 384. 0.00000 17.05656 193. RY (19) C 4 + 385. 0.00000 3.92015 194. RY (20) C 4 + 386. 0.00000 3.26474 195. RY (21) C 4 + 387. 0.00000 3.62988 196. RY (22) C 4 + 388. 0.00000 4.97654 197. RY (23) C 4 + 389. 0.00000 3.11392 198. RY (24) C 4 + 390. 0.00000 3.71757 199. RY (25) C 4 + 391. 0.00000 3.22598 200. RY (26) C 4 + 392. 0.00000 2.49686 219. RY (19) C 5 + 393. 0.00000 4.47312 220. RY (20) C 5 + 394. 0.00000 2.60990 221. RY (21) C 5 + 395. 0.00000 4.63466 222. RY (22) C 5 + 396. 0.00000 5.16053 223. RY (23) C 5 + 397. 0.00000 3.25864 224. RY (24) C 5 + 398. 0.00000 3.79622 245. RY (19) C 6 + 399. 0.00000 3.43623 269. RY (17) C 7 + 400. 0.00000 3.16698 270. RY (18) C 7 + 401. 0.00000 2.39546 294. RY (16) C 8 + 402. 0.00000 3.29774 322. RY (18) C 9 + 403. 0.00001 3.40260 368. RY (12) C 11 + 404. 0.00001 3.06374 470. RY ( 5) H 16 + 405. 0.00001 3.05250 490. RY ( 5) H 20 + 406. 0.00001 3.01355 495. RY ( 5) H 21 + 407. 0.00001 3.01487 500. RY ( 5) H 22 + 408. 0.00001 3.06947 505. RY ( 5) H 23 + 409. 0.00000 2.89807 295. RY (17) C 8 + 410. 0.00000 3.40489 345. RY (15) C 10 + 411. 0.00000 3.29695 394. RY (12) C 12 + 412. 0.00000 1.75468 423. RY (15) C 13 + 413. 0.00000 3.93748 452. RY (18) C 14 + 414. 0.00000 3.36535 225. RY (25) C 5 + 415. 0.00000 16.69751 226. RY (26) C 5 + 416. 0.00000 19.31837 246. RY (20) C 6 + 417. 0.00000 3.78734 247. RY (21) C 6 + 418. 0.00000 3.01732 248. RY (22) C 6 + 419. 0.00000 3.88837 249. RY (23) C 6 + 420. 0.00000 2.60201 250. RY (24) C 6 + 421. 0.00000 3.42438 251. RY (25) C 6 + 422. 0.00000 2.63250 252. RY (26) C 6 + 423. 0.00000 5.09878 271. RY (19) C 7 + 424. 0.00000 3.16529 272. RY (20) C 7 + 425. 0.00000 11.58394 273. RY (21) C 7 + 426. 0.00000 3.15304 274. RY (22) C 7 + 427. 0.00000 4.06085 275. RY (23) C 7 + 428. 0.00000 9.84032 276. RY (24) C 7 + 429. 0.00000 2.90380 277. RY (25) C 7 + 430. 0.00000 2.12161 278. RY (26) C 7 + 431. 0.00000 5.85929 296. RY (18) C 8 + 432. 0.00000 3.42784 297. RY (19) C 8 + 433. 0.00000 8.30161 298. RY (20) C 8 + 434. 0.00000 2.57772 299. RY (21) C 8 + 435. 0.00000 10.70493 300. RY (22) C 8 + 436. 0.00000 3.23912 301. RY (23) C 8 + 437. 0.00000 5.81767 302. RY (24) C 8 + 438. 0.00000 3.48050 303. RY (25) C 8 + 439. 0.00000 4.38004 369. RY (13) C 11 + 440. 0.00000 3.68845 304. RY (26) C 8 + 441. 0.00000 3.55788 323. RY (19) C 9 + 442. 0.00000 3.82135 324. RY (20) C 9 + 443. 0.00000 2.90244 325. RY (21) C 9 + 444. 0.00000 3.74937 326. RY (22) C 9 + 445. 0.00000 2.64375 327. RY (23) C 9 + 446. 0.00000 3.38371 328. RY (24) C 9 + 447. 0.00000 19.70123 329. RY (25) C 9 + 448. 0.00000 2.77988 346. RY (16) C 10 + 449. 0.00000 2.72897 330. RY (26) C 9 + 450. 0.00000 3.22057 347. RY (17) C 10 + 451. 0.00000 2.35872 348. RY (18) C 10 + 452. 0.00000 3.86158 349. RY (19) C 10 + 453. 0.00000 16.99444 350. RY (20) C 10 + 454. 0.00000 3.39232 351. RY (21) C 10 + 455. 0.00000 2.67701 352. RY (22) C 10 + 456. 0.00000 3.98777 353. RY (23) C 10 + 457. 0.00000 4.86783 354. RY (24) C 10 + 458. 0.00000 2.80563 355. RY (25) C 10 + 459. 0.00000 3.34216 356. RY (26) C 10 + 460. 0.00000 3.12075 370. RY (14) C 11 + 461. 0.00000 1.78632 371. RY (15) C 11 + 462. 0.00000 1.86383 372. RY (16) C 11 + 463. 0.00000 3.58448 373. RY (17) C 11 + 464. 0.00000 2.65009 374. RY (18) C 11 + 465. 0.00000 2.70872 395. RY (13) C 12 + 466. 0.00000 4.67042 396. RY (14) C 12 + 467. 0.00000 4.70336 424. RY (16) C 13 + 468. 0.00000 3.42374 425. RY (17) C 13 + 469. 0.00000 3.25285 375. RY (19) C 11 + 470. 0.00000 10.96759 376. RY (20) C 11 + 471. 0.00000 3.11679 377. RY (21) C 11 + 472. 0.00000 4.12679 378. RY (22) C 11 + 473. 0.00000 7.16099 379. RY (23) C 11 + 474. 0.00000 3.01730 380. RY (24) C 11 + 475. 0.00000 3.31225 381. RY (25) C 11 + 476. 0.00000 5.45576 382. RY (26) C 11 + 477. 0.00000 3.05812 397. RY (15) C 12 + 478. 0.00000 1.85482 398. RY (16) C 12 + 479. 0.00000 2.05259 399. RY (17) C 12 + 480. 0.00000 11.69754 400. RY (18) C 12 + 481. 0.00000 2.92052 401. RY (19) C 12 + 482. 0.00000 3.08164 402. RY (20) C 12 + 483. 0.00000 5.24236 403. RY (21) C 12 + 484. 0.00000 3.27857 404. RY (22) C 12 + 485. 0.00000 2.92326 405. RY (23) C 12 + 486. 0.00000 1.99849 426. RY (18) C 13 + 487. 0.00000 3.11346 406. RY (24) C 12 + 488. 0.00000 3.29530 407. RY (25) C 12 + 489. 0.00000 8.15336 408. RY (26) C 12 + 490. 0.00000 3.21070 427. RY (19) C 13 + 491. 0.00000 15.79479 428. RY (20) C 13 + 492. 0.00000 3.18631 429. RY (21) C 13 + 493. 0.00000 5.08569 430. RY (22) C 13 + 494. 0.00000 3.70928 431. RY (23) C 13 + 495. 0.00000 2.81193 432. RY (24) C 13 + 496. 0.00000 3.34596 433. RY (25) C 13 + 497. 0.00000 4.14830 434. RY (26) C 13 + 498. 0.00000 4.85307 453. RY (19) C 14 + 499. 0.00000 1.88572 454. RY (20) C 14 + 500. 0.00000 4.67746 455. RY (21) C 14 + 501. 0.00000 3.21516 456. RY (22) C 14 + 502. 0.00000 3.97297 457. RY (23) C 14 + 503. 0.00000 3.22381 458. RY (24) C 14 + 504. 0.00000 3.37321 459. RY (25) C 14 + 505. 0.00000 18.03845 460. RY (26) C 14 + + NBO analysis completed in 8.90 CPU seconds (9 wall seconds) + Maximum scratch memory used by NBO was 2826281 words (21.56 MB) + Maximum scratch memory used by G16NBO was 394526 words (3.01 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2152369.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2152369.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr34_wb97xd_popncreated by GaussianPrep + NAtoms= 23 NBasis= 505 NBsUse= 505 ICharg= 0 Multip= 1 NE= 122 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 505 LenBuf= 2048 NRI=1 N= 505 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 255025 LenBuf= 2048 NRI=1 N= 505 505 + Store file 10524 Len= 255025. + NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 2048 NRI=1 N= 23 + Recovered energy= -3075.03480508 dipole= 0.818926067230 -0.127762700713 0.000001153457 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C13H9Br1\RPATON\23-Sep-2024\0\\# p + op=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr34_wb97xd_popncr + eated by GaussianPrep\\0,1\Br,0,3.819441,-0.111666,-0.000001\C,0,1.940 + 451,0.143434,0.000003\C,0,1.434452,1.435857,0.000001\C,0,0.06234,1.635 + 844,0.\C,0,-0.781567,0.536872,0.\C,0,-0.25577,-0.758021,0.000002\C,0,1 + .109476,-0.967808,0.000003\C,0,-1.369891,-1.772021,-0.000002\C,0,-2.60 + 3024,-0.905689,0.\C,0,-3.93455,-1.275751,0.000001\C,0,-4.907833,-0.284 + 097,0.\C,0,-4.550283,1.059384,0.\C,0,-3.215154,1.435071,-0.000002\C,0, + -2.24421,0.445415,-0.000002\H,0,2.110761,2.279434,0.\H,0,-0.333704,2.6 + 4375,-0.000001\H,0,1.527701,-1.965881,0.000002\H,0,-1.327123,-2.420471 + ,-0.879096\H,0,-1.327126,-2.420471,0.879091\H,0,-4.219932,-2.321068,0. + \H,0,-5.954802,-0.559597,0.\H,0,-5.321985,1.81873,0.000001\H,0,-2.9408 + 36,2.48295,0.\\Version=ES64L-G16RevC.01\State=1-A\HF=-3075.0348051\RMS + D=5.927e-09\Dipole=-0.8189261,-0.1277627,-0.0000012\Quadrupole=-1.0228 + 219,6.4560204,-5.4331985,0.8414573,-0.0000077,0.0000081\PG=C01 [X(C13H + 9Br1)]\\@ + The archive entry for this job was punched. + + + FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE + + -- ROBERT FROST + Job cpu time: 0 days 1 hours 18 minutes 33.2 seconds. + Elapsed time: 0 days 0 hours 3 minutes 18.3 seconds. + File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 14 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 02:57:00 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr35_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr35_wb97xd_popn.log new file mode 100644 index 0000000..00c3e11 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr35_wb97xd_popn.log @@ -0,0 +1,6508 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr35_wb97xd_popn.com + Output=arbr35_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2162986.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2162987. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr35_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr35_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 5.88619 -0.30865 0. + C 4.03218 0.087 0. + C 3.62564 1.41484 0. + C 2.27343 1.71898 0. + C 1.34888 0.68652 0. + C 1.77412 -0.64453 0. + C 3.11954 -0.95779 0. + C 0.58691 -1.57251 0.00001 + C -0.57571 -0.61356 0. + C -1.92907 -0.89111 0. + C -2.82011 0.17477 0. + I -4.87771 -0.20894 0. + C -2.37293 1.49148 0. + C -1.01307 1.76125 0. + C -0.11551 0.7056 0. + H 4.36485 2.20388 0. + H 1.95504 2.75408 0.00001 + H 3.46003 -1.98491 0. + H 0.57856 -2.22164 0.87923 + H 0.57856 -2.22165 -0.87922 + H -2.2877 -1.91234 0. + H -3.08471 2.30567 0. + H -0.66835 2.78797 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 5.886194 -0.308653 -0.000003 + 2 6 0 4.032178 0.086996 0.000001 + 3 6 0 3.625638 1.414840 0.000001 + 4 6 0 2.273431 1.718984 0.000004 + 5 6 0 1.348877 0.686520 0.000004 + 6 6 0 1.774122 -0.644528 0.000002 + 7 6 0 3.119543 -0.957789 0.000000 + 8 6 0 0.586907 -1.572513 0.000005 + 9 6 0 -0.575714 -0.613558 0.000004 + 10 6 0 -1.929071 -0.891107 0.000003 + 11 6 0 -2.820108 0.174766 0.000001 + 12 53 0 -4.877713 -0.208940 -0.000002 + 13 6 0 -2.372930 1.491477 -0.000001 + 14 6 0 -1.013073 1.761246 -0.000001 + 15 6 0 -0.115505 0.705597 0.000003 + 16 1 0 4.364849 2.203878 0.000000 + 17 1 0 1.955037 2.754079 0.000005 + 18 1 0 3.460028 -1.984910 -0.000002 + 19 1 0 0.578557 -2.221640 0.879233 + 20 1 0 0.578555 -2.221649 -0.879215 + 21 1 0 -2.287702 -1.912338 0.000002 + 22 1 0 -3.084714 2.305668 -0.000001 + 23 1 0 -0.668349 2.787972 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.895762 0.000000 + 3 C 2.842629 1.388684 0.000000 + 4 C 4.142870 2.399287 1.385990 0.000000 + 5 C 4.645171 2.749461 2.390416 1.385923 0.000000 + 6 C 4.125766 2.373593 2.769315 2.415678 1.397327 + 7 C 2.841784 1.387256 2.426005 2.807315 2.416404 + 8 C 5.447916 3.824116 4.261240 3.698421 2.384078 + 9 C 6.469097 4.660842 4.665379 3.682170 2.322553 + 10 C 7.836939 6.040958 6.014332 4.947080 3.637836 + 11 C 8.719713 6.852848 6.563949 5.322476 4.200277 + 12 I 10.764369 8.914804 8.656999 7.406467 6.290650 + 13 C 8.453023 6.557284 5.999058 4.651928 3.807861 + 14 C 7.203080 5.315794 4.651627 3.286776 2.594965 + 15 C 6.086797 4.193560 3.807778 2.594989 1.464506 + 16 H 2.937227 2.142862 1.081209 2.146893 3.376161 + 17 H 4.983405 3.380510 2.141137 1.082957 2.154584 + 18 H 2.948918 2.149453 3.403781 3.889324 3.404922 + 19 H 5.709955 4.246216 4.825115 4.378831 3.134299 + 20 H 5.709956 4.246219 4.825120 4.378838 3.134305 + 21 H 8.329729 6.628591 6.785109 5.830132 4.469762 + 22 H 9.344082 7.454707 6.769224 5.390168 4.719997 + 23 H 7.249215 5.421275 4.508194 3.129985 2.912954 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.381409 0.000000 + 8 C 1.506863 2.606172 0.000000 + 9 C 2.350040 3.711256 1.507077 0.000000 + 10 C 3.711393 5.049054 2.606618 1.381524 0.000000 + 11 C 4.666711 6.046663 3.828934 2.378815 1.389256 + 12 I 6.666082 8.032240 5.632176 4.320985 3.026523 + 13 C 4.664821 6.013831 4.260126 2.767880 2.423575 + 14 C 3.681875 4.946885 3.697822 2.414742 2.806070 + 15 C 2.322397 3.637635 2.383940 1.397126 2.416296 + 16 H 3.850361 3.398077 5.341720 5.687452 7.013727 + 17 H 3.403419 3.890249 4.537750 4.212562 5.326695 + 18 H 2.153811 1.082085 2.902567 4.262373 5.498981 + 19 H 2.165573 2.971023 1.092922 2.165944 2.971794 + 20 H 2.165575 2.971024 1.092920 2.165945 2.971793 + 21 H 4.255086 5.490853 2.894626 2.148891 1.082372 + 22 H 5.684360 7.010204 5.340514 3.849281 3.399247 + 23 H 4.212804 5.327180 4.537565 3.402791 3.889093 + 11 12 13 14 15 + 11 C 0.000000 + 12 I 2.093076 0.000000 + 13 C 1.390574 3.027434 0.000000 + 14 C 2.404640 4.337865 1.386357 0.000000 + 15 C 2.756204 4.849227 2.390309 1.385649 0.000000 + 16 H 7.465983 9.552311 6.775336 5.396107 4.724237 + 17 H 5.427234 7.447547 4.508377 3.129759 2.912632 + 18 H 6.641107 8.524787 6.790336 5.834579 4.474736 + 19 H 4.250498 5.881743 4.824061 4.378324 3.134244 + 20 H 4.250498 5.881741 4.824063 4.378327 3.134248 + 21 H 2.153940 3.099955 3.404882 3.888431 3.401768 + 22 H 2.147268 3.088381 1.081454 2.141983 3.372896 + 23 H 3.385102 5.167226 2.141611 1.083052 2.154512 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.471824 0.000000 + 18 H 4.285399 4.972224 0.000000 + 19 H 5.890184 5.236938 3.021915 0.000000 + 20 H 5.890189 5.236946 3.021911 1.758448 0.000000 + 21 H 7.823022 6.306844 5.748188 3.013993 3.013988 + 22 H 7.450258 5.059660 7.825772 5.889747 5.889750 + 23 H 5.066976 2.623605 6.310618 5.236797 5.236801 + 21 22 23 + 21 H 0.000000 + 22 H 4.292645 0.000000 + 23 H 4.971440 2.464029 0.000000 + Stoichiometry C13H8BrI + Framework group C1[X(C13H8BrI)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 5.886194 -0.308653 -0.000003 + 2 6 0 4.032178 0.086996 0.000001 + 3 6 0 3.625638 1.414840 0.000001 + 4 6 0 2.273431 1.718984 0.000004 + 5 6 0 1.348877 0.686520 0.000004 + 6 6 0 1.774122 -0.644528 0.000002 + 7 6 0 3.119543 -0.957789 0.000000 + 8 6 0 0.586907 -1.572513 0.000005 + 9 6 0 -0.575714 -0.613558 0.000004 + 10 6 0 -1.929071 -0.891107 0.000003 + 11 6 0 -2.820108 0.174766 0.000001 + 12 53 0 -4.877713 -0.208940 -0.000002 + 13 6 0 -2.372930 1.491477 -0.000001 + 14 6 0 -1.013073 1.761246 -0.000001 + 15 6 0 -0.115505 0.705597 0.000003 + 16 1 0 4.364849 2.203878 0.000000 + 17 1 0 1.955037 2.754079 0.000005 + 18 1 0 3.460028 -1.984910 -0.000002 + 19 1 0 0.578557 -2.221640 0.879233 + 20 1 0 0.578555 -2.221649 -0.879215 + 21 1 0 -2.287702 -1.912338 0.000002 + 22 1 0 -3.084714 2.305668 -0.000001 + 23 1 0 -0.668349 2.787972 -0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.9980247 0.0763675 0.0735895 + Standard basis: def2TZVP (5D, 7F) + There are 630 symmetry adapted cartesian basis functions of A symmetry. + There are 549 symmetry adapted basis functions of A symmetry. + 549 basis functions, 950 primitive gaussians, 630 cartesian basis functions + 73 alpha electrons 73 beta electrons + nuclear repulsion energy 1312.3848086087 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1312.3688639721 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 21528 NPrTT= 72042 LenC2= 19399 LenP2D= 46920. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 549 RedAO= T EigKep= 5.66D-06 NBF= 549 + NBsUse= 549 1.00D-06 EigRej= -1.00D+00 NBFU= 549 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 7.49D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(RwB97XD) = -3372.21756015 A.U. after 26 cycles + NFock= 26 Conv=0.48D-08 -V/T= 2.0598 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13172 -62.68012 -56.47127 -56.46774 -56.46766 + Alpha occ. eigenvalues -- -10.35311 -10.34403 -10.31279 -10.31192 -10.31079 + Alpha occ. eigenvalues -- -10.30903 -10.30870 -10.30782 -10.30775 -10.30711 + Alpha occ. eigenvalues -- -10.30665 -10.30639 -10.30590 -8.82129 -6.96264 + Alpha occ. eigenvalues -- -6.64284 -6.63147 -6.63120 -4.98265 -4.97068 + Alpha occ. eigenvalues -- -4.97058 -2.74678 -2.74341 -2.74322 -2.73402 + Alpha occ. eigenvalues -- -2.73402 -2.01730 -2.01331 -2.01326 -2.00294 + Alpha occ. eigenvalues -- -2.00293 -1.01631 -0.98046 -0.93898 -0.90066 + Alpha occ. eigenvalues -- -0.88073 -0.86562 -0.82922 -0.80896 -0.78139 + Alpha occ. eigenvalues -- -0.73855 -0.70229 -0.68411 -0.67941 -0.62902 + Alpha occ. eigenvalues -- -0.59444 -0.57072 -0.55809 -0.55301 -0.54614 + Alpha occ. eigenvalues -- -0.54054 -0.51626 -0.51036 -0.49191 -0.48479 + Alpha occ. eigenvalues -- -0.48003 -0.45236 -0.43947 -0.43483 -0.42161 + Alpha occ. eigenvalues -- -0.41960 -0.38059 -0.37607 -0.35240 -0.34519 + Alpha occ. eigenvalues -- -0.34144 -0.33757 -0.29373 + Alpha virt. eigenvalues -- 0.00683 0.02822 0.03644 0.05099 0.07101 + Alpha virt. eigenvalues -- 0.07942 0.11208 0.12774 0.13476 0.15244 + Alpha virt. eigenvalues -- 0.15540 0.15699 0.17081 0.18105 0.18443 + Alpha virt. eigenvalues -- 0.19481 0.21593 0.21699 0.22118 0.22693 + Alpha virt. eigenvalues -- 0.22762 0.23191 0.24048 0.24483 0.25112 + Alpha virt. eigenvalues -- 0.26708 0.27081 0.27433 0.27529 0.27992 + Alpha virt. eigenvalues -- 0.28284 0.28302 0.29122 0.30046 0.30376 + Alpha virt. eigenvalues -- 0.30899 0.31162 0.31379 0.33022 0.34039 + Alpha virt. eigenvalues -- 0.34388 0.34488 0.34803 0.35855 0.35902 + Alpha virt. eigenvalues -- 0.36917 0.37208 0.37994 0.38795 0.40350 + Alpha virt. eigenvalues -- 0.41061 0.41142 0.41209 0.42431 0.42510 + Alpha virt. eigenvalues -- 0.42999 0.43575 0.43682 0.44939 0.45461 + Alpha virt. eigenvalues -- 0.45949 0.46518 0.47601 0.48983 0.49448 + Alpha virt. eigenvalues -- 0.49922 0.50287 0.51431 0.51701 0.51754 + Alpha virt. eigenvalues -- 0.52321 0.52514 0.53981 0.55192 0.55454 + Alpha virt. eigenvalues -- 0.55833 0.57629 0.58643 0.58767 0.58952 + Alpha virt. eigenvalues -- 0.61430 0.61727 0.62970 0.64564 0.65425 + Alpha virt. eigenvalues -- 0.66221 0.66399 0.67712 0.68934 0.69490 + Alpha virt. eigenvalues -- 0.70822 0.71987 0.72784 0.72818 0.73175 + Alpha virt. eigenvalues -- 0.74474 0.75292 0.75385 0.75921 0.76857 + Alpha virt. eigenvalues -- 0.77251 0.77960 0.79595 0.80829 0.81567 + Alpha virt. eigenvalues -- 0.82185 0.83118 0.84574 0.84641 0.85492 + Alpha virt. eigenvalues -- 0.86262 0.86761 0.88039 0.89359 0.89542 + Alpha virt. eigenvalues -- 0.90289 0.92090 0.93473 0.94295 0.95042 + Alpha virt. eigenvalues -- 0.96039 0.96239 0.96317 0.97608 0.98937 + Alpha virt. eigenvalues -- 0.99632 1.00424 1.00746 1.02592 1.02877 + Alpha virt. eigenvalues -- 1.04065 1.04940 1.05737 1.05754 1.07887 + Alpha virt. eigenvalues -- 1.09167 1.10166 1.10714 1.12052 1.13580 + Alpha virt. eigenvalues -- 1.15957 1.16761 1.17973 1.20245 1.21777 + Alpha virt. eigenvalues -- 1.22180 1.22352 1.23543 1.24914 1.26287 + Alpha virt. eigenvalues -- 1.27291 1.27568 1.28974 1.29303 1.30909 + Alpha virt. eigenvalues -- 1.31601 1.32510 1.33757 1.33811 1.34060 + Alpha virt. eigenvalues -- 1.36210 1.36365 1.38557 1.38888 1.39538 + Alpha virt. eigenvalues -- 1.41295 1.41540 1.41637 1.43314 1.43688 + Alpha virt. eigenvalues -- 1.44966 1.45167 1.45921 1.46232 1.47426 + Alpha virt. eigenvalues -- 1.47574 1.47908 1.49788 1.49928 1.51456 + Alpha virt. eigenvalues -- 1.51736 1.54051 1.55497 1.55581 1.57001 + Alpha virt. eigenvalues -- 1.57574 1.58462 1.58916 1.60652 1.60899 + Alpha virt. eigenvalues -- 1.61342 1.61982 1.62936 1.63547 1.64339 + Alpha virt. eigenvalues -- 1.65085 1.66428 1.67851 1.68889 1.69257 + Alpha virt. eigenvalues -- 1.69726 1.71369 1.71952 1.73158 1.73273 + Alpha virt. eigenvalues -- 1.74477 1.75874 1.76566 1.77574 1.79489 + Alpha virt. eigenvalues -- 1.79543 1.80279 1.82929 1.83279 1.84355 + Alpha virt. eigenvalues -- 1.86329 1.90229 1.90958 1.91048 1.93332 + Alpha virt. eigenvalues -- 1.94413 1.95021 1.95497 1.97927 1.98702 + Alpha virt. eigenvalues -- 2.02012 2.03458 2.03991 2.04080 2.06639 + Alpha virt. eigenvalues -- 2.11048 2.11557 2.11756 2.12686 2.14529 + Alpha virt. eigenvalues -- 2.18010 2.18656 2.19773 2.21077 2.21706 + Alpha virt. eigenvalues -- 2.23635 2.24784 2.25861 2.26861 2.27135 + Alpha virt. eigenvalues -- 2.28529 2.28663 2.31385 2.35983 2.36972 + Alpha virt. eigenvalues -- 2.37692 2.40917 2.42353 2.46325 2.47926 + Alpha virt. eigenvalues -- 2.49412 2.51015 2.52432 2.54242 2.56234 + Alpha virt. eigenvalues -- 2.58016 2.59413 2.60407 2.61118 2.63503 + Alpha virt. eigenvalues -- 2.66265 2.67348 2.67883 2.68124 2.70129 + Alpha virt. eigenvalues -- 2.70784 2.72841 2.73073 2.74498 2.74757 + Alpha virt. eigenvalues -- 2.76715 2.77461 2.77497 2.78019 2.79662 + Alpha virt. eigenvalues -- 2.79934 2.81856 2.82665 2.83099 2.85415 + Alpha virt. eigenvalues -- 2.85661 2.87801 2.88693 2.89445 2.90517 + Alpha virt. eigenvalues -- 2.91198 2.92872 2.93734 2.93969 2.96010 + Alpha virt. eigenvalues -- 2.97287 2.97734 2.99379 3.00073 3.01906 + Alpha virt. eigenvalues -- 3.02054 3.04028 3.04323 3.06944 3.07185 + Alpha virt. eigenvalues -- 3.07596 3.08108 3.10179 3.10641 3.11708 + Alpha virt. eigenvalues -- 3.11851 3.12546 3.13431 3.13985 3.14907 + Alpha virt. eigenvalues -- 3.16403 3.16913 3.17291 3.19985 3.20248 + Alpha virt. eigenvalues -- 3.21135 3.21539 3.21799 3.22465 3.22772 + Alpha virt. eigenvalues -- 3.24438 3.25566 3.26622 3.27507 3.29173 + Alpha virt. eigenvalues -- 3.30638 3.30720 3.31571 3.31769 3.32814 + Alpha virt. eigenvalues -- 3.34170 3.34257 3.36497 3.36772 3.37751 + Alpha virt. eigenvalues -- 3.40405 3.40407 3.41064 3.41801 3.42353 + Alpha virt. eigenvalues -- 3.43391 3.46018 3.46928 3.47978 3.48641 + Alpha virt. eigenvalues -- 3.49724 3.51223 3.51687 3.53961 3.54615 + Alpha virt. eigenvalues -- 3.55305 3.55850 3.57922 3.58051 3.58821 + Alpha virt. eigenvalues -- 3.59848 3.60317 3.61237 3.62273 3.63556 + Alpha virt. eigenvalues -- 3.65417 3.66826 3.68077 3.68168 3.69962 + Alpha virt. eigenvalues -- 3.70957 3.71909 3.72813 3.73609 3.77891 + Alpha virt. eigenvalues -- 3.78306 3.81866 3.83757 3.86213 3.86648 + Alpha virt. eigenvalues -- 3.88724 3.91028 3.92929 3.95594 3.96585 + Alpha virt. eigenvalues -- 3.99743 4.01708 4.01967 4.08636 4.09232 + Alpha virt. eigenvalues -- 4.10108 4.10405 4.11010 4.13288 4.16108 + Alpha virt. eigenvalues -- 4.17805 4.18059 4.21131 4.21703 4.24778 + Alpha virt. eigenvalues -- 4.24992 4.26130 4.26164 4.28212 4.28996 + Alpha virt. eigenvalues -- 4.29562 4.30352 4.32491 4.34231 4.36899 + Alpha virt. eigenvalues -- 4.37352 4.37928 4.40518 4.41712 4.43401 + Alpha virt. eigenvalues -- 4.45503 4.47308 4.50165 4.52172 4.53668 + Alpha virt. eigenvalues -- 4.55029 4.55319 4.56445 4.61734 4.63227 + Alpha virt. eigenvalues -- 4.66606 4.70127 4.75933 4.76601 4.76899 + Alpha virt. eigenvalues -- 4.79844 4.81876 4.85978 4.88184 4.88764 + Alpha virt. eigenvalues -- 4.92553 4.93125 4.95243 5.01794 5.03646 + Alpha virt. eigenvalues -- 5.06958 5.07696 5.15341 5.16876 5.20053 + Alpha virt. eigenvalues -- 5.30755 5.31961 5.41169 5.42966 5.49037 + Alpha virt. eigenvalues -- 5.52290 5.57143 5.62636 5.67546 5.77991 + Alpha virt. eigenvalues -- 5.83555 6.17439 7.86187 21.98076 22.57838 + Alpha virt. eigenvalues -- 22.70327 22.75781 22.77389 22.80842 22.87563 + Alpha virt. eigenvalues -- 22.92478 23.08264 23.09335 23.24514 23.72836 + Alpha virt. eigenvalues -- 23.87855 34.76548 34.86666 35.14139 42.99691 + Alpha virt. eigenvalues -- 119.74477 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.846342 0.356632 -0.084984 0.021257 -0.003415 0.018831 + 2 C 0.356632 4.858830 0.363283 0.082396 -0.101791 0.053394 + 3 C -0.084984 0.363283 5.101425 0.355054 0.036072 -0.094773 + 4 C 0.021257 0.082396 0.355054 5.162053 0.374311 -0.010990 + 5 C -0.003415 -0.101791 0.036072 0.374311 5.165261 0.494410 + 6 C 0.018831 0.053394 -0.094773 -0.010990 0.494410 5.165868 + 7 C -0.078036 0.353798 0.042459 -0.082675 0.022443 0.277342 + 8 C -0.001459 0.001027 0.001789 0.011350 -0.093428 0.356850 + 9 C 0.000134 0.001959 -0.000525 0.017279 -0.100981 -0.078454 + 10 C 0.000001 -0.000124 0.000251 -0.003422 0.018402 0.006870 + 11 C -0.000000 -0.000002 0.000016 0.000353 -0.007506 0.001183 + 12 I -0.000000 -0.000000 0.000000 -0.000013 -0.000330 0.000206 + 13 C 0.000000 0.000020 -0.000184 -0.000129 0.001756 0.000216 + 14 C -0.000008 0.000197 -0.000003 0.010183 -0.114828 0.015438 + 15 C -0.000316 -0.009886 0.005750 -0.118785 0.281667 -0.101195 + 16 H -0.004639 -0.067198 0.457125 -0.064306 0.014624 -0.003846 + 17 H -0.000260 0.008677 -0.047167 0.439260 -0.055398 0.013864 + 18 H -0.003488 -0.061412 0.015835 -0.005549 0.015295 -0.056174 + 19 H 0.000018 -0.000264 0.000047 -0.000267 -0.000579 -0.003995 + 20 H 0.000018 -0.000264 0.000047 -0.000267 -0.000578 -0.003998 + 21 H 0.000000 0.000000 -0.000002 0.000031 -0.000130 0.000208 + 22 H -0.000000 -0.000000 -0.000000 0.000036 0.000368 -0.000039 + 23 H -0.000001 -0.000028 0.000238 0.006251 -0.011808 -0.000247 + 7 8 9 10 11 12 + 1 Br -0.078036 -0.001459 0.000134 0.000001 -0.000000 -0.000000 + 2 C 0.353798 0.001027 0.001959 -0.000124 -0.000002 -0.000000 + 3 C 0.042459 0.001789 -0.000525 0.000251 0.000016 0.000000 + 4 C -0.082675 0.011350 0.017279 -0.003422 0.000353 -0.000013 + 5 C 0.022443 -0.093428 -0.100981 0.018402 -0.007506 -0.000330 + 6 C 0.277342 0.356850 -0.078454 0.006870 0.001183 0.000206 + 7 C 5.386745 -0.096466 0.007183 -0.000607 -0.000122 0.000005 + 8 C -0.096466 4.877106 0.367116 -0.098942 0.004306 -0.001394 + 9 C 0.007183 0.367116 5.159198 0.254279 0.026370 0.020445 + 10 C -0.000607 -0.098942 0.254279 5.502811 0.382625 -0.075294 + 11 C -0.000122 0.004306 0.026370 0.382625 4.807331 0.351516 + 12 I 0.000005 -0.001394 0.020445 -0.075294 0.351516 24.767681 + 13 C 0.000261 -0.000907 -0.052802 -0.038032 0.423751 -0.071260 + 14 C -0.002986 0.014865 -0.045045 -0.043484 0.041857 0.015938 + 15 C 0.016672 -0.095698 0.510873 -0.003829 -0.081639 0.000627 + 16 H 0.015956 0.000205 -0.000039 -0.000001 0.000000 -0.000000 + 17 H -0.003144 -0.000070 -0.000178 -0.000038 -0.000011 -0.000001 + 18 H 0.446762 -0.002921 0.000026 0.000001 0.000000 0.000000 + 19 H 0.001584 0.347704 -0.003986 0.001098 -0.000253 0.000021 + 20 H 0.001584 0.347709 -0.003987 0.001098 -0.000253 0.000021 + 21 H 0.000010 -0.002900 -0.042053 0.431958 -0.053873 -0.008204 + 22 H -0.000001 0.000157 -0.002975 0.014501 -0.062739 -0.007746 + 23 H -0.000024 0.000043 0.014578 -0.003628 0.008571 -0.000408 + 13 14 15 16 17 18 + 1 Br 0.000000 -0.000008 -0.000316 -0.004639 -0.000260 -0.003488 + 2 C 0.000020 0.000197 -0.009886 -0.067198 0.008677 -0.061412 + 3 C -0.000184 -0.000003 0.005750 0.457125 -0.047167 0.015835 + 4 C -0.000129 0.010183 -0.118785 -0.064306 0.439260 -0.005549 + 5 C 0.001756 -0.114828 0.281667 0.014624 -0.055398 0.015295 + 6 C 0.000216 0.015438 -0.101195 -0.003846 0.013864 -0.056174 + 7 C 0.000261 -0.002986 0.016672 0.015956 -0.003144 0.446762 + 8 C -0.000907 0.014865 -0.095698 0.000205 -0.000070 -0.002921 + 9 C -0.052802 -0.045045 0.510873 -0.000039 -0.000178 0.000026 + 10 C -0.038032 -0.043484 -0.003829 -0.000001 -0.000038 0.000001 + 11 C 0.423751 0.041857 -0.081639 0.000000 -0.000011 0.000000 + 12 I -0.071260 0.015938 0.000627 -0.000000 -0.000001 0.000000 + 13 C 5.108875 0.398793 0.010595 -0.000002 0.000200 -0.000002 + 14 C 0.398793 5.111975 0.400960 0.000036 0.006247 0.000032 + 15 C 0.010595 0.400960 5.157077 0.000428 -0.011428 0.000141 + 16 H -0.000002 0.000036 0.000428 0.520864 -0.006566 0.000081 + 17 H 0.000200 0.006247 -0.011428 -0.006566 0.532751 0.000028 + 18 H -0.000002 0.000032 0.000141 0.000081 0.000028 0.518865 + 19 H 0.000055 -0.000260 -0.000273 -0.000002 0.000015 0.000744 + 20 H 0.000055 -0.000260 -0.000274 -0.000002 0.000015 0.000744 + 21 H 0.012822 -0.003774 0.013316 0.000000 0.000001 0.000002 + 22 H 0.448579 -0.056017 0.012906 0.000000 0.000010 0.000000 + 23 H -0.047146 0.439646 -0.056288 0.000011 0.003096 0.000001 + 19 20 21 22 23 + 1 Br 0.000018 0.000018 0.000000 -0.000000 -0.000001 + 2 C -0.000264 -0.000264 0.000000 -0.000000 -0.000028 + 3 C 0.000047 0.000047 -0.000002 -0.000000 0.000238 + 4 C -0.000267 -0.000267 0.000031 0.000036 0.006251 + 5 C -0.000579 -0.000578 -0.000130 0.000368 -0.011808 + 6 C -0.003995 -0.003998 0.000208 -0.000039 -0.000247 + 7 C 0.001584 0.001584 0.000010 -0.000001 -0.000024 + 8 C 0.347704 0.347709 -0.002900 0.000157 0.000043 + 9 C -0.003986 -0.003987 -0.042053 -0.002975 0.014578 + 10 C 0.001098 0.001098 0.431958 0.014501 -0.003628 + 11 C -0.000253 -0.000253 -0.053873 -0.062739 0.008571 + 12 I 0.000021 0.000021 -0.008204 -0.007746 -0.000408 + 13 C 0.000055 0.000055 0.012822 0.448579 -0.047146 + 14 C -0.000260 -0.000260 -0.003774 -0.056017 0.439646 + 15 C -0.000273 -0.000274 0.013316 0.012906 -0.056288 + 16 H -0.000002 -0.000002 0.000000 0.000000 0.000011 + 17 H 0.000015 0.000015 0.000001 0.000010 0.003096 + 18 H 0.000744 0.000744 0.000002 0.000000 0.000001 + 19 H 0.562114 -0.026175 0.000719 -0.000001 0.000015 + 20 H -0.026175 0.562112 0.000719 -0.000001 0.000015 + 21 H 0.000719 0.000719 0.516164 0.000062 0.000032 + 22 H -0.000001 -0.000001 0.000062 0.520059 -0.006097 + 23 H 0.000015 0.000015 0.000032 -0.006097 0.533969 + Mulliken charges: + 1 + 1 Br -0.066626 + 2 C 0.160754 + 3 C -0.151754 + 4 C -0.193409 + 5 C 0.066165 + 6 C -0.050970 + 7 C -0.308742 + 8 C 0.063958 + 9 C -0.048413 + 10 C -0.346493 + 11 C 0.158521 + 12 I 0.008190 + 13 C -0.195513 + 14 C -0.189502 + 15 C 0.068597 + 16 H 0.137270 + 17 H 0.120096 + 18 H 0.130986 + 19 H 0.121921 + 20 H 0.121922 + 21 H 0.134893 + 22 H 0.138937 + 23 H 0.119210 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.066626 + 2 C 0.160754 + 3 C -0.014484 + 4 C -0.073313 + 5 C 0.066165 + 6 C -0.050970 + 7 C -0.177755 + 8 C 0.307801 + 9 C -0.048413 + 10 C -0.211601 + 11 C 0.158521 + 12 I 0.008190 + 13 C -0.056576 + 14 C -0.070291 + 15 C 0.068597 + Electronic spatial extent (au): = 8893.6095 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1496 Y= 0.1032 Z= 0.0000 Tot= 0.1818 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -133.4808 YY= -107.2849 ZZ= -124.1701 + XY= 0.7651 XZ= 0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.8355 YY= 14.3603 ZZ= -2.5248 + XY= 0.7651 XZ= 0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -112.6038 YYY= -10.3542 ZZZ= -0.0002 XYY= -12.6426 + XXY= 0.3728 XXZ= -0.0002 XZZ= -22.5378 YZZ= -12.1849 + YYZ= -0.0001 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10279.0961 YYYY= -755.8203 ZZZZ= -157.7788 XXXY= 39.5379 + XXXZ= -0.0002 YYYX= -1.7798 YYYZ= 0.0001 ZZZX= -0.0002 + ZZZY= -0.0000 XXYY= -1776.1709 XXZZ= -1789.2944 YYZZ= -173.8747 + XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -4.9453 + N-N= 1.312368863972D+03 E-N=-1.056832547108D+04 KE= 3.181956567190D+03 + StAtR1: DoIntr=F IAtCor=3 NETot= 146 Failed=F Sum= 2.80D+01 SumC= 0.00D+00 + There are a total of 557608 grid points. + ElSum from density= 146.0000392067 + ElSum from atomic densities= 174.0001285783 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.522060 17.522060 -0.057132 0.015386 -0.000000 + 2 C 0.000000 2.998524 2.998524 0.052385 -0.010603 0.000000 + 3 C 0.000000 3.023682 3.023682 0.019283 0.050175 -0.000000 + 4 C 0.000000 3.017683 3.017683 -0.025932 0.058582 0.000000 + 5 C 0.000000 3.004379 3.004379 -0.041283 0.033531 0.000000 + 6 C 0.000000 2.996662 2.996662 -0.033497 -0.060223 -0.000000 + 7 C 0.000000 3.024121 3.024121 -0.008080 -0.060756 -0.000000 + 8 C 0.000000 3.022874 3.022874 -0.000155 -0.013190 -0.000001 + 9 C 0.000000 2.997051 2.997051 0.032402 -0.060551 0.000000 + 10 C 0.000000 3.023569 3.023569 0.008012 -0.058803 0.000000 + 11 C 0.000000 3.004516 3.004516 -0.055362 -0.009842 0.000000 + 12 I 0.000007 12.514869 12.514869 0.018728 0.008070 -0.000000 + 13 C 0.000000 3.023100 3.023100 -0.015705 0.049309 -0.000000 + 14 C 0.000000 3.018120 3.018120 0.027820 0.057277 -0.000000 + 15 C 0.000000 3.003832 3.003832 0.042283 0.032401 0.000000 + 16 H 0.000000 0.475978 0.475978 0.091993 0.131474 -0.000000 + 17 H 0.000000 0.475396 0.475396 -0.040775 0.153411 0.000000 + 18 H 0.000000 0.475627 0.475627 0.029647 -0.155847 -0.000000 + 19 H 0.000000 0.474157 0.474157 -0.001236 -0.094120 0.124147 + 20 H 0.000000 0.474157 0.474157 -0.001236 -0.094122 -0.124146 + 21 H 0.000001 0.476861 0.476861 -0.029934 -0.152455 -0.000000 + 22 H 0.000000 0.477196 0.477196 -0.084172 0.132765 0.000000 + 23 H 0.000000 0.475606 0.475606 0.044594 0.152095 -0.000000 + Tot 0.000008 73.000020 73.000020 -0.027353 0.103963 -0.000000 + + Dip from Atomic Chgs -0.031608 -0.063407 0.000001 + Total Dipole -0.058961 0.040556 0.000001 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.044120 0.000000 -0.057132 0.015386 -0.000000 -0.029188 + 2 C 0.002953 0.000000 0.052385 -0.010603 0.000000 -0.018381 + 3 C -0.047363 0.000000 0.019283 0.050175 -0.000000 -0.101270 + 4 C -0.035367 0.000000 -0.025932 0.058582 0.000000 -0.087918 + 5 C -0.008758 0.000000 -0.041283 0.033531 0.000000 -0.013679 + 6 C 0.006677 0.000000 -0.033497 -0.060223 -0.000000 -0.003743 + 7 C -0.048242 0.000000 -0.008080 -0.060756 -0.000000 -0.099441 + 8 C -0.045747 0.000000 -0.000155 -0.013190 -0.000001 -0.141729 + 9 C 0.005898 0.000000 0.032402 -0.060551 0.000000 -0.004596 + 10 C -0.047138 0.000000 0.008012 -0.058803 0.000000 -0.099281 + 11 C -0.009033 0.000000 -0.055362 -0.009842 0.000000 -0.039731 + 12 I -0.029739 0.000000 0.018728 0.008070 -0.000000 -0.002955 + 13 C -0.046199 0.000000 -0.015705 0.049309 -0.000000 -0.101050 + 14 C -0.036239 0.000000 0.027820 0.057277 -0.000000 -0.088859 + 15 C -0.007663 0.000000 0.042283 0.032401 0.000000 -0.012596 + 16 H 0.048044 0.000000 0.091993 0.131474 -0.000000 0.105314 + 17 H 0.049208 0.000000 -0.040775 0.153411 0.000000 0.106052 + 18 H 0.048745 0.000000 0.029647 -0.155847 -0.000000 0.106306 + 19 H 0.051686 0.000000 -0.001236 -0.094120 0.124147 0.107388 + 20 H 0.051686 0.000000 -0.001236 -0.094122 -0.124146 0.107388 + 21 H 0.046278 0.000000 -0.029934 -0.152455 -0.000000 0.103644 + 22 H 0.045607 0.000000 -0.084172 0.132765 0.000000 0.102671 + 23 H 0.048788 0.000000 0.044594 0.152095 -0.000000 0.105614 + Tot -0.000039 0.000000 -0.027353 0.103963 -0.000000 -0.000039 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.044120 -0.029188 + 2 C 0.002953 -0.018381 + 3 C 0.000681 0.004044 + 4 C 0.013841 0.018135 + 5 C -0.008758 -0.013679 + 6 C 0.006677 -0.003743 + 7 C 0.000503 0.006865 + 8 C 0.057625 0.073048 + 9 C 0.005898 -0.004596 + 10 C -0.000860 0.004363 + 11 C -0.009033 -0.039731 + 12 I -0.029739 -0.002955 + 13 C -0.000592 0.001621 + 14 C 0.012548 0.016755 + 15 C -0.007663 -0.012596 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.875926723321E-02 + EQQ+QD+DD= 0.875926723321E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 207 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 207 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 207 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 378 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 378 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 378 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 621 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 50 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 50 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 23 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 23 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 150975 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 150975 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 150975 length 150975 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 150975 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 301401 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 452925 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 549 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 301401 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 150975 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 150975 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 150975 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 150975 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2162987 + + Job title: arbr35_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.39685 + 2 Br 1 s Cor( 2s) 2.00000 -71.70963 + 3 Br 1 s Cor( 3s) 1.99999 -14.52643 + 4 Br 1 s Val( 4s) 1.85966 -0.76939 + 5 Br 1 s Ryd( 5s) 0.00123 1.23112 + 6 Br 1 s Ryd( 6s) 0.00000 7.50333 + 7 Br 1 px Cor( 2p) 2.00000 -41.66907 + 8 Br 1 px Cor( 3p) 2.00000 -21.44434 + 9 Br 1 px Val( 4p) 1.19524 -0.25814 + 10 Br 1 px Ryd( 5p) 0.00230 0.60521 + 11 Br 1 px Ryd( 6p) 0.00003 1.69447 + 12 Br 1 py Cor( 2p) 2.00000 -41.66233 + 13 Br 1 py Cor( 3p) 2.00000 -21.43715 + 14 Br 1 py Val( 4p) 1.93655 -0.36582 + 15 Br 1 py Ryd( 5p) 0.00086 0.57861 + 16 Br 1 py Ryd( 6p) 0.00001 1.58554 + 17 Br 1 pz Cor( 2p) 2.00000 -41.66219 + 18 Br 1 pz Cor( 3p) 2.00000 -21.43698 + 19 Br 1 pz Val( 4p) 1.94139 -0.36824 + 20 Br 1 pz Ryd( 5p) 0.00135 0.54339 + 21 Br 1 pz Ryd( 6p) 0.00003 1.54212 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.74326 + 23 Br 1 dxy Ryd( 4d) 0.00099 1.23707 + 24 Br 1 dxy Ryd( 5d) 0.00003 1.51623 + 25 Br 1 dxy Ryd( 6d) 0.00000 4.42981 + 26 Br 1 dxz Cor( 3d) 1.99999 -2.74300 + 27 Br 1 dxz Ryd( 4d) 0.00227 0.87731 + 28 Br 1 dxz Ryd( 5d) 0.00002 1.36191 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.19695 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.73443 + 31 Br 1 dyz Ryd( 4d) 0.00019 0.68387 + 32 Br 1 dyz Ryd( 5d) 0.00003 1.23430 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.06535 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.74340 + 35 Br 1 dx2y2 Ryd( 5d) 0.00179 1.62816 + 36 Br 1 dx2y2 Ryd( 4d) 0.00003 1.43803 + 37 Br 1 dx2y2 Ryd( 6d) 0.00001 4.53393 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.73731 + 39 Br 1 dz2 Ryd( 4d) 0.00060 1.07657 + 40 Br 1 dz2 Ryd( 5d) 0.00003 1.34519 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.32508 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.78909 + 43 Br 1 f(c1) Ryd( 4f) 0.00007 2.08374 + 44 Br 1 f(s1) Ryd( 4f) 0.00001 1.69485 + 45 Br 1 f(c2) Ryd( 4f) 0.00009 1.88446 + 46 Br 1 f(s2) Ryd( 4f) 0.00002 1.76650 + 47 Br 1 f(c3) Ryd( 4f) 0.00012 2.21034 + 48 Br 1 f(s3) Ryd( 4f) 0.00012 2.23501 + + 49 C 2 s Cor( 1s) 1.99999 -10.35297 + 50 C 2 s Val( 2s) 0.97767 -0.19945 + 51 C 2 s Ryd( 4s) 0.00093 2.32863 + 52 C 2 s Ryd( 3s) 0.00036 2.30832 + 53 C 2 s Ryd( 5s) 0.00000 16.55886 + 54 C 2 px Val( 2p) 0.94600 -0.10785 + 55 C 2 px Ryd( 3p) 0.00491 1.37595 + 56 C 2 px Ryd( 4p) 0.00096 2.18455 + 57 C 2 py Val( 2p) 1.05624 -0.05150 + 58 C 2 py Ryd( 3p) 0.00475 1.16683 + 59 C 2 py Ryd( 4p) 0.00014 2.12265 + 60 C 2 pz Val( 2p) 1.07165 -0.15818 + 61 C 2 pz Ryd( 3p) 0.00133 0.89486 + 62 C 2 pz Ryd( 4p) 0.00046 1.22492 + 63 C 2 dxy Ryd( 3d) 0.00162 2.20736 + 64 C 2 dxy Ryd( 4d) 0.00032 4.05790 + 65 C 2 dxz Ryd( 3d) 0.00151 1.33750 + 66 C 2 dxz Ryd( 4d) 0.00017 3.22926 + 67 C 2 dyz Ryd( 3d) 0.00032 1.58612 + 68 C 2 dyz Ryd( 4d) 0.00016 3.33840 + 69 C 2 dx2y2 Ryd( 3d) 0.00197 2.34118 + 70 C 2 dx2y2 Ryd( 4d) 0.00040 4.10141 + 71 C 2 dz2 Ryd( 3d) 0.00208 2.15924 + 72 C 2 dz2 Ryd( 4d) 0.00011 3.63292 + 73 C 2 f(0) Ryd( 4f) 0.00068 3.21062 + 74 C 2 f(c1) Ryd( 4f) 0.00058 3.19623 + 75 C 2 f(s1) Ryd( 4f) 0.00048 3.45094 + 76 C 2 f(c2) Ryd( 4f) 0.00003 3.24020 + 77 C 2 f(s2) Ryd( 4f) 0.00001 3.32416 + 78 C 2 f(c3) Ryd( 4f) 0.00057 3.83806 + 79 C 2 f(s3) Ryd( 4f) 0.00039 3.81406 + + 80 C 3 s Cor( 1s) 1.99999 -10.30644 + 81 C 3 s Val( 2s) 0.97696 -0.14459 + 82 C 3 s Ryd( 3s) 0.00091 1.46739 + 83 C 3 s Ryd( 4s) 0.00006 2.24252 + 84 C 3 s Ryd( 5s) 0.00000 21.30298 + 85 C 3 px Val( 2p) 1.11009 -0.05544 + 86 C 3 px Ryd( 3p) 0.00482 1.16433 + 87 C 3 px Ryd( 4p) 0.00027 1.92621 + 88 C 3 py Val( 2p) 1.12495 -0.07056 + 89 C 3 py Ryd( 3p) 0.00314 1.07397 + 90 C 3 py Ryd( 4p) 0.00011 1.99560 + 91 C 3 pz Val( 2p) 1.00234 -0.12703 + 92 C 3 pz Ryd( 3p) 0.00134 0.71430 + 93 C 3 pz Ryd( 4p) 0.00018 1.31806 + 94 C 3 dxy Ryd( 3d) 0.00075 2.43995 + 95 C 3 dxy Ryd( 4d) 0.00045 3.89404 + 96 C 3 dxz Ryd( 3d) 0.00036 1.69224 + 97 C 3 dxz Ryd( 4d) 0.00009 2.91542 + 98 C 3 dyz Ryd( 3d) 0.00029 1.66135 + 99 C 3 dyz Ryd( 4d) 0.00009 2.91382 + 100 C 3 dx2y2 Ryd( 3d) 0.00228 2.41116 + 101 C 3 dx2y2 Ryd( 4d) 0.00008 3.72448 + 102 C 3 dz2 Ryd( 3d) 0.00122 2.07348 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.42970 + 104 C 3 f(0) Ryd( 4f) 0.00048 3.23296 + 105 C 3 f(c1) Ryd( 4f) 0.00045 3.45334 + 106 C 3 f(s1) Ryd( 4f) 0.00048 3.39306 + 107 C 3 f(c2) Ryd( 4f) 0.00001 3.32679 + 108 C 3 f(s2) Ryd( 4f) 0.00003 3.29203 + 109 C 3 f(c3) Ryd( 4f) 0.00043 3.91803 + 110 C 3 f(s3) Ryd( 4f) 0.00034 3.85569 + + 111 C 4 s Cor( 1s) 1.99999 -10.30688 + 112 C 4 s Val( 2s) 0.96223 -0.12780 + 113 C 4 s Ryd( 4s) 0.00085 1.70343 + 114 C 4 s Ryd( 3s) 0.00005 1.48329 + 115 C 4 s Ryd( 5s) 0.00000 20.47737 + 116 C 4 px Val( 2p) 1.05192 -0.03244 + 117 C 4 px Ryd( 3p) 0.00248 1.18051 + 118 C 4 px Ryd( 4p) 0.00013 1.80180 + 119 C 4 py Val( 2p) 1.15729 -0.06313 + 120 C 4 py Ryd( 3p) 0.00369 1.25971 + 121 C 4 py Ryd( 4p) 0.00015 1.97242 + 122 C 4 pz Val( 2p) 0.99194 -0.12484 + 123 C 4 pz Ryd( 3p) 0.00117 0.79300 + 124 C 4 pz Ryd( 4p) 0.00020 1.24633 + 125 C 4 dxy Ryd( 3d) 0.00140 2.78019 + 126 C 4 dxy Ryd( 4d) 0.00029 3.82815 + 127 C 4 dxz Ryd( 3d) 0.00024 1.95426 + 128 C 4 dxz Ryd( 4d) 0.00009 2.92266 + 129 C 4 dyz Ryd( 3d) 0.00035 1.80211 + 130 C 4 dyz Ryd( 4d) 0.00004 2.80794 + 131 C 4 dx2y2 Ryd( 3d) 0.00074 2.81924 + 132 C 4 dx2y2 Ryd( 4d) 0.00037 3.94277 + 133 C 4 dz2 Ryd( 3d) 0.00104 2.30607 + 134 C 4 dz2 Ryd( 4d) 0.00003 3.39442 + 135 C 4 f(0) Ryd( 4f) 0.00041 3.28803 + 136 C 4 f(c1) Ryd( 4f) 0.00034 3.52193 + 137 C 4 f(s1) Ryd( 4f) 0.00044 3.45908 + 138 C 4 f(c2) Ryd( 4f) 0.00002 3.36741 + 139 C 4 f(s2) Ryd( 4f) 0.00001 3.36183 + 140 C 4 f(c3) Ryd( 4f) 0.00035 4.04201 + 141 C 4 f(s3) Ryd( 4f) 0.00027 3.95761 + + 142 C 5 s Cor( 1s) 1.99999 -10.30863 + 143 C 5 s Val( 2s) 0.90078 -0.08606 + 144 C 5 s Ryd( 4s) 0.00083 2.35018 + 145 C 5 s Ryd( 3s) 0.00011 1.81133 + 146 C 5 s Ryd( 5s) 0.00000 19.38092 + 147 C 5 px Val( 2p) 1.04931 -0.02203 + 148 C 5 px Ryd( 3p) 0.00435 1.39393 + 149 C 5 px Ryd( 4p) 0.00022 2.30213 + 150 C 5 py Val( 2p) 1.07481 -0.03212 + 151 C 5 py Ryd( 3p) 0.00373 1.30270 + 152 C 5 py Ryd( 4p) 0.00021 2.07848 + 153 C 5 pz Val( 2p) 1.00873 -0.11913 + 154 C 5 pz Ryd( 3p) 0.00127 0.76857 + 155 C 5 pz Ryd( 4p) 0.00009 1.43852 + 156 C 5 dxy Ryd( 3d) 0.00078 3.67793 + 157 C 5 dxy Ryd( 4d) 0.00047 4.43259 + 158 C 5 dxz Ryd( 3d) 0.00045 2.09564 + 159 C 5 dxz Ryd( 4d) 0.00008 3.06285 + 160 C 5 dyz Ryd( 3d) 0.00036 2.11548 + 161 C 5 dyz Ryd( 4d) 0.00013 3.04020 + 162 C 5 dx2y2 Ryd( 3d) 0.00089 3.43304 + 163 C 5 dx2y2 Ryd( 4d) 0.00052 4.39592 + 164 C 5 dz2 Ryd( 3d) 0.00097 3.54130 + 165 C 5 dz2 Ryd( 4d) 0.00005 3.69476 + 166 C 5 f(0) Ryd( 4f) 0.00056 3.35368 + 167 C 5 f(c1) Ryd( 4f) 0.00050 3.45629 + 168 C 5 f(s1) Ryd( 4f) 0.00048 3.47262 + 169 C 5 f(c2) Ryd( 4f) 0.00003 3.42842 + 170 C 5 f(s2) Ryd( 4f) 0.00004 3.36882 + 171 C 5 f(c3) Ryd( 4f) 0.00054 4.01776 + 172 C 5 f(s3) Ryd( 4f) 0.00023 4.05791 + + 173 C 6 s Cor( 1s) 1.99999 -10.31258 + 174 C 6 s Val( 2s) 0.90822 -0.10448 + 175 C 6 s Ryd( 4s) 0.00079 2.05099 + 176 C 6 s Ryd( 3s) 0.00010 1.57882 + 177 C 6 s Ryd( 5s) 0.00000 19.88809 + 178 C 6 px Val( 2p) 1.04333 -0.01842 + 179 C 6 px Ryd( 3p) 0.00279 1.46646 + 180 C 6 px Ryd( 4p) 0.00026 2.18401 + 181 C 6 py Val( 2p) 1.02786 -0.02920 + 182 C 6 py Ryd( 3p) 0.00327 1.29143 + 183 C 6 py Ryd( 4p) 0.00014 1.96960 + 184 C 6 pz Val( 2p) 0.97813 -0.11755 + 185 C 6 pz Ryd( 3p) 0.00171 0.78474 + 186 C 6 pz Ryd( 4p) 0.00018 1.38379 + 187 C 6 dxy Ryd( 3d) 0.00056 3.20895 + 188 C 6 dxy Ryd( 4d) 0.00068 4.28241 + 189 C 6 dxz Ryd( 3d) 0.00030 2.00337 + 190 C 6 dxz Ryd( 4d) 0.00030 3.20776 + 191 C 6 dyz Ryd( 3d) 0.00040 1.94078 + 192 C 6 dyz Ryd( 4d) 0.00012 3.13447 + 193 C 6 dx2y2 Ryd( 3d) 0.00090 3.40149 + 194 C 6 dx2y2 Ryd( 4d) 0.00044 4.30448 + 195 C 6 dz2 Ryd( 3d) 0.00096 3.34579 + 196 C 6 dz2 Ryd( 4d) 0.00005 3.71689 + 197 C 6 f(0) Ryd( 4f) 0.00045 3.35014 + 198 C 6 f(c1) Ryd( 4f) 0.00055 3.48397 + 199 C 6 f(s1) Ryd( 4f) 0.00036 3.40629 + 200 C 6 f(c2) Ryd( 4f) 0.00003 3.38288 + 201 C 6 f(s2) Ryd( 4f) 0.00005 3.42295 + 202 C 6 f(c3) Ryd( 4f) 0.00034 4.00508 + 203 C 6 f(s3) Ryd( 4f) 0.00039 4.01048 + + 204 C 7 s Cor( 1s) 1.99999 -10.30772 + 205 C 7 s Val( 2s) 0.96786 -0.13299 + 206 C 7 s Ryd( 3s) 0.00095 1.65080 + 207 C 7 s Ryd( 4s) 0.00009 2.05243 + 208 C 7 s Ryd( 5s) 0.00000 20.98886 + 209 C 7 px Val( 2p) 1.06422 -0.04321 + 210 C 7 px Ryd( 3p) 0.00422 1.06393 + 211 C 7 px Ryd( 4p) 0.00028 1.90851 + 212 C 7 py Val( 2p) 1.17896 -0.08559 + 213 C 7 py Ryd( 3p) 0.00335 1.23207 + 214 C 7 py Ryd( 4p) 0.00018 1.95868 + 215 C 7 pz Val( 2p) 1.00038 -0.12751 + 216 C 7 pz Ryd( 3p) 0.00109 0.73100 + 217 C 7 pz Ryd( 4p) 0.00018 1.31882 + 218 C 7 dxy Ryd( 3d) 0.00168 2.47639 + 219 C 7 dxy Ryd( 4d) 0.00029 3.92023 + 220 C 7 dxz Ryd( 3d) 0.00022 1.75190 + 221 C 7 dxz Ryd( 4d) 0.00013 3.07629 + 222 C 7 dyz Ryd( 3d) 0.00047 1.56752 + 223 C 7 dyz Ryd( 4d) 0.00006 2.92634 + 224 C 7 dx2y2 Ryd( 3d) 0.00158 2.45661 + 225 C 7 dx2y2 Ryd( 4d) 0.00029 3.91960 + 226 C 7 dz2 Ryd( 3d) 0.00130 2.07477 + 227 C 7 dz2 Ryd( 4d) 0.00002 3.50251 + 228 C 7 f(0) Ryd( 4f) 0.00049 3.23849 + 229 C 7 f(c1) Ryd( 4f) 0.00040 3.48102 + 230 C 7 f(s1) Ryd( 4f) 0.00054 3.39250 + 231 C 7 f(c2) Ryd( 4f) 0.00002 3.31149 + 232 C 7 f(s2) Ryd( 4f) 0.00002 3.32614 + 233 C 7 f(c3) Ryd( 4f) 0.00048 3.96344 + 234 C 7 f(s3) Ryd( 4f) 0.00030 3.87181 + + 235 C 8 s Cor( 1s) 1.99999 -10.31065 + 236 C 8 s Val( 2s) 1.04568 -0.21046 + 237 C 8 s Ryd( 4s) 0.00049 2.27992 + 238 C 8 s Ryd( 3s) 0.00001 1.99244 + 239 C 8 s Ryd( 5s) 0.00000 20.40680 + 240 C 8 px Val( 2p) 1.02830 -0.09145 + 241 C 8 px Ryd( 3p) 0.00125 1.11901 + 242 C 8 px Ryd( 4p) 0.00013 1.40910 + 243 C 8 py Val( 2p) 1.14542 -0.11468 + 244 C 8 py Ryd( 3p) 0.00182 0.92356 + 245 C 8 py Ryd( 4p) 0.00016 1.52670 + 246 C 8 pz Val( 2p) 1.22042 -0.14431 + 247 C 8 pz Ryd( 3p) 0.00047 1.05144 + 248 C 8 pz Ryd( 4p) 0.00020 1.42748 + 249 C 8 dxy Ryd( 3d) 0.00131 2.66363 + 250 C 8 dxy Ryd( 4d) 0.00010 4.23382 + 251 C 8 dxz Ryd( 3d) 0.00045 1.55350 + 252 C 8 dxz Ryd( 4d) 0.00003 3.00450 + 253 C 8 dyz Ryd( 3d) 0.00112 1.87274 + 254 C 8 dyz Ryd( 4d) 0.00012 3.55432 + 255 C 8 dx2y2 Ryd( 3d) 0.00018 2.02987 + 256 C 8 dx2y2 Ryd( 4d) 0.00038 3.52750 + 257 C 8 dz2 Ryd( 3d) 0.00189 2.50933 + 258 C 8 dz2 Ryd( 4d) 0.00004 3.68971 + 259 C 8 f(0) Ryd( 4f) 0.00002 3.44813 + 260 C 8 f(c1) Ryd( 4f) 0.00001 3.43998 + 261 C 8 f(s1) Ryd( 4f) 0.00045 4.04271 + 262 C 8 f(c2) Ryd( 4f) 0.00003 3.59872 + 263 C 8 f(s2) Ryd( 4f) 0.00001 3.52003 + 264 C 8 f(c3) Ryd( 4f) 0.00003 3.90768 + 265 C 8 f(s3) Ryd( 4f) 0.00027 3.78189 + + 266 C 9 s Cor( 1s) 1.99999 -10.31170 + 267 C 9 s Val( 2s) 0.90840 -0.10370 + 268 C 9 s Ryd( 4s) 0.00080 1.98704 + 269 C 9 s Ryd( 3s) 0.00011 1.62927 + 270 C 9 s Ryd( 5s) 0.00000 20.01739 + 271 C 9 px Val( 2p) 1.04578 -0.01811 + 272 C 9 px Ryd( 3p) 0.00282 1.45784 + 273 C 9 px Ryd( 4p) 0.00026 2.21319 + 274 C 9 py Val( 2p) 1.02629 -0.02879 + 275 C 9 py Ryd( 3p) 0.00341 1.28702 + 276 C 9 py Ryd( 4p) 0.00016 1.97423 + 277 C 9 pz Val( 2p) 0.97955 -0.11714 + 278 C 9 pz Ryd( 3p) 0.00186 0.77500 + 279 C 9 pz Ryd( 4p) 0.00018 1.39128 + 280 C 9 dxy Ryd( 3d) 0.00059 3.19610 + 281 C 9 dxy Ryd( 4d) 0.00068 4.29200 + 282 C 9 dxz Ryd( 3d) 0.00030 1.98964 + 283 C 9 dxz Ryd( 4d) 0.00030 3.22307 + 284 C 9 dyz Ryd( 3d) 0.00039 1.92252 + 285 C 9 dyz Ryd( 4d) 0.00011 3.15012 + 286 C 9 dx2y2 Ryd( 3d) 0.00088 3.40037 + 287 C 9 dx2y2 Ryd( 4d) 0.00045 4.29696 + 288 C 9 dz2 Ryd( 3d) 0.00096 3.32885 + 289 C 9 dz2 Ryd( 4d) 0.00005 3.72700 + 290 C 9 f(0) Ryd( 4f) 0.00045 3.35130 + 291 C 9 f(c1) Ryd( 4f) 0.00055 3.48765 + 292 C 9 f(s1) Ryd( 4f) 0.00036 3.40380 + 293 C 9 f(c2) Ryd( 4f) 0.00003 3.38131 + 294 C 9 f(s2) Ryd( 4f) 0.00004 3.42553 + 295 C 9 f(c3) Ryd( 4f) 0.00037 4.00963 + 296 C 9 f(s3) Ryd( 4f) 0.00036 4.00509 + + 297 C 10 s Cor( 1s) 1.99999 -10.30766 + 298 C 10 s Val( 2s) 0.96811 -0.13299 + 299 C 10 s Ryd( 3s) 0.00100 1.71394 + 300 C 10 s Ryd( 4s) 0.00010 2.24733 + 301 C 10 s Ryd( 5s) 0.00000 20.94187 + 302 C 10 px Val( 2p) 1.06836 -0.04335 + 303 C 10 px Ryd( 3p) 0.00438 1.04567 + 304 C 10 px Ryd( 4p) 0.00031 2.15457 + 305 C 10 py Val( 2p) 1.18416 -0.08815 + 306 C 10 py Ryd( 3p) 0.00384 1.20730 + 307 C 10 py Ryd( 4p) 0.00016 1.95928 + 308 C 10 pz Val( 2p) 0.99588 -0.12594 + 309 C 10 pz Ryd( 3p) 0.00125 0.68138 + 310 C 10 pz Ryd( 4p) 0.00016 1.36570 + 311 C 10 dxy Ryd( 3d) 0.00151 2.46946 + 312 C 10 dxy Ryd( 4d) 0.00032 3.89473 + 313 C 10 dxz Ryd( 3d) 0.00023 1.74687 + 314 C 10 dxz Ryd( 4d) 0.00013 3.06387 + 315 C 10 dyz Ryd( 3d) 0.00042 1.55512 + 316 C 10 dyz Ryd( 4d) 0.00007 2.91358 + 317 C 10 dx2y2 Ryd( 3d) 0.00178 2.41613 + 318 C 10 dx2y2 Ryd( 4d) 0.00029 3.89496 + 319 C 10 dz2 Ryd( 3d) 0.00131 2.04643 + 320 C 10 dz2 Ryd( 4d) 0.00002 3.48569 + 321 C 10 f(0) Ryd( 4f) 0.00050 3.22860 + 322 C 10 f(c1) Ryd( 4f) 0.00041 3.47579 + 323 C 10 f(s1) Ryd( 4f) 0.00054 3.38076 + 324 C 10 f(c2) Ryd( 4f) 0.00002 3.30739 + 325 C 10 f(s2) Ryd( 4f) 0.00002 3.31271 + 326 C 10 f(c3) Ryd( 4f) 0.00052 3.97020 + 327 C 10 f(s3) Ryd( 4f) 0.00027 3.83791 + + 328 C 11 s Cor( 1s) 1.99999 -10.34390 + 329 C 11 s Val( 2s) 0.99475 -0.19931 + 330 C 11 s Ryd( 3s) 0.00152 2.25400 + 331 C 11 s Ryd( 4s) 0.00025 2.75504 + 332 C 11 s Ryd( 5s) 0.00000 16.74423 + 333 C 11 px Val( 2p) 1.01267 -0.11341 + 334 C 11 px Ryd( 3p) 0.00532 1.52354 + 335 C 11 px Ryd( 4p) 0.00062 2.82334 + 336 C 11 py Val( 2p) 1.04086 -0.04033 + 337 C 11 py Ryd( 3p) 0.00473 1.10703 + 338 C 11 py Ryd( 4p) 0.00011 2.31145 + 339 C 11 pz Val( 2p) 1.07455 -0.15558 + 340 C 11 pz Ryd( 3p) 0.00143 0.87302 + 341 C 11 pz Ryd( 4p) 0.00032 1.28637 + 342 C 11 dxy Ryd( 3d) 0.00146 2.02501 + 343 C 11 dxy Ryd( 4d) 0.00035 4.08978 + 344 C 11 dxz Ryd( 3d) 0.00111 1.24963 + 345 C 11 dxz Ryd( 4d) 0.00021 3.28104 + 346 C 11 dyz Ryd( 3d) 0.00025 1.50980 + 347 C 11 dyz Ryd( 4d) 0.00020 3.43267 + 348 C 11 dx2y2 Ryd( 3d) 0.00211 2.34809 + 349 C 11 dx2y2 Ryd( 4d) 0.00041 4.05943 + 350 C 11 dz2 Ryd( 3d) 0.00243 2.01818 + 351 C 11 dz2 Ryd( 4d) 0.00014 3.71368 + 352 C 11 f(0) Ryd( 4f) 0.00063 3.21696 + 353 C 11 f(c1) Ryd( 4f) 0.00053 3.19095 + 354 C 11 f(s1) Ryd( 4f) 0.00045 3.44983 + 355 C 11 f(c2) Ryd( 4f) 0.00002 3.23707 + 356 C 11 f(s2) Ryd( 4f) 0.00001 3.34459 + 357 C 11 f(c3) Ryd( 4f) 0.00051 3.83522 + 358 C 11 f(s3) Ryd( 4f) 0.00031 3.81617 + + 359 I 12 s Cor( 4s) 2.00000 -6.96259 + 360 I 12 s Val( 5s) 1.87809 -0.70759 + 361 I 12 s Ryd( 6s) 0.00217 1.55593 + 362 I 12 s Ryd( 8s) 0.00000 34.66343 + 363 I 12 s Ryd( 7s) 0.00000 31.12429 + 364 I 12 s Ryd( 9s) 0.00000 97.86779 + 365 I 12 px Cor( 4p) 2.00000 -4.98224 + 366 I 12 px Val( 5p) 1.06937 -0.21534 + 367 I 12 px Ryd( 6p) 0.00322 0.61348 + 368 I 12 px Ryd( 7p) 0.00003 1.19050 + 369 I 12 px Ryd( 8p) 0.00000 34.28750 + 370 I 12 py Cor( 4p) 2.00000 -4.97097 + 371 I 12 py Val( 5p) 1.94415 -0.33486 + 372 I 12 py Ryd( 6p) 0.00090 0.48569 + 373 I 12 py Ryd( 7p) 0.00001 1.09530 + 374 I 12 py Ryd( 8p) 0.00000 34.70837 + 375 I 12 pz Cor( 4p) 2.00000 -4.97066 + 376 I 12 pz Val( 5p) 1.95067 -0.33659 + 377 I 12 pz Ryd( 6p) 0.00133 0.45906 + 378 I 12 pz Ryd( 7p) 0.00003 1.06001 + 379 I 12 pz Ryd( 8p) 0.00000 34.75496 + 380 I 12 dxy Cor( 4d) 1.99998 -2.01332 + 381 I 12 dxy Ryd( 5d) 0.00053 1.05922 + 382 I 12 dxy Ryd( 6d) 0.00003 1.61105 + 383 I 12 dxz Cor( 4d) 1.99999 -2.01290 + 384 I 12 dxz Ryd( 5d) 0.00199 0.70578 + 385 I 12 dxz Ryd( 6d) 0.00002 1.39403 + 386 I 12 dyz Cor( 4d) 1.99999 -2.00327 + 387 I 12 dyz Ryd( 5d) 0.00016 0.56098 + 388 I 12 dyz Ryd( 6d) 0.00003 1.24269 + 389 I 12 dx2y2 Cor( 4d) 1.99996 -2.01347 + 390 I 12 dx2y2 Ryd( 5d) 0.00111 1.59973 + 391 I 12 dx2y2 Ryd( 6d) 0.00004 1.67154 + 392 I 12 dz2 Cor( 4d) 1.99998 -2.00652 + 393 I 12 dz2 Ryd( 5d) 0.00038 1.05810 + 394 I 12 dz2 Ryd( 6d) 0.00003 1.43311 + 395 I 12 f(0) Ryd( 4f) 0.00020 1.08821 + 396 I 12 f(0) Ryd( 5f) 0.00000 3.17328 + 397 I 12 f(c1) Ryd( 4f) 0.00014 1.33744 + 398 I 12 f(c1) Ryd( 5f) 0.00001 3.38985 + 399 I 12 f(s1) Ryd( 4f) 0.00003 1.04162 + 400 I 12 f(s1) Ryd( 5f) 0.00000 3.14179 + 401 I 12 f(c2) Ryd( 4f) 0.00024 1.14075 + 402 I 12 f(c2) Ryd( 5f) 0.00000 3.21623 + 403 I 12 f(s2) Ryd( 4f) 0.00005 1.07081 + 404 I 12 f(s2) Ryd( 5f) 0.00000 3.15551 + 405 I 12 f(c3) Ryd( 4f) 0.00025 1.31938 + 406 I 12 f(c3) Ryd( 5f) 0.00001 3.39306 + 407 I 12 f(s3) Ryd( 4f) 0.00023 1.34640 + 408 I 12 f(s3) Ryd( 5f) 0.00001 3.39745 + + 409 C 13 s Cor( 1s) 1.99999 -10.30639 + 410 C 13 s Val( 2s) 0.97716 -0.14459 + 411 C 13 s Ryd( 3s) 0.00089 1.57137 + 412 C 13 s Ryd( 4s) 0.00006 2.50228 + 413 C 13 s Ryd( 5s) 0.00000 21.28580 + 414 C 13 px Val( 2p) 1.10441 -0.05320 + 415 C 13 px Ryd( 3p) 0.00522 1.15687 + 416 C 13 px Ryd( 4p) 0.00029 2.15069 + 417 C 13 py Val( 2p) 1.13994 -0.07540 + 418 C 13 py Ryd( 3p) 0.00336 1.05213 + 419 C 13 py Ryd( 4p) 0.00011 1.98484 + 420 C 13 pz Val( 2p) 0.99778 -0.12544 + 421 C 13 pz Ryd( 3p) 0.00151 0.67179 + 422 C 13 pz Ryd( 4p) 0.00014 1.35894 + 423 C 13 dxy Ryd( 3d) 0.00079 2.42418 + 424 C 13 dxy Ryd( 4d) 0.00048 3.85987 + 425 C 13 dxz Ryd( 3d) 0.00035 1.70139 + 426 C 13 dxz Ryd( 4d) 0.00009 2.90196 + 427 C 13 dyz Ryd( 3d) 0.00027 1.64410 + 428 C 13 dyz Ryd( 4d) 0.00010 2.89175 + 429 C 13 dx2y2 Ryd( 3d) 0.00225 2.38243 + 430 C 13 dx2y2 Ryd( 4d) 0.00008 3.70239 + 431 C 13 dz2 Ryd( 3d) 0.00123 2.04948 + 432 C 13 dz2 Ryd( 4d) 0.00002 3.41101 + 433 C 13 f(0) Ryd( 4f) 0.00049 3.22340 + 434 C 13 f(c1) Ryd( 4f) 0.00045 3.45049 + 435 C 13 f(s1) Ryd( 4f) 0.00049 3.37813 + 436 C 13 f(c2) Ryd( 4f) 0.00000 3.31705 + 437 C 13 f(s2) Ryd( 4f) 0.00003 3.28363 + 438 C 13 f(c3) Ryd( 4f) 0.00047 3.93422 + 439 C 13 f(s3) Ryd( 4f) 0.00030 3.81244 + + 440 C 14 s Cor( 1s) 1.99999 -10.30597 + 441 C 14 s Val( 2s) 0.96222 -0.12716 + 442 C 14 s Ryd( 4s) 0.00084 1.68009 + 443 C 14 s Ryd( 3s) 0.00005 1.47543 + 444 C 14 s Ryd( 5s) 0.00000 20.65064 + 445 C 14 px Val( 2p) 1.05558 -0.03289 + 446 C 14 px Ryd( 3p) 0.00242 1.18898 + 447 C 14 px Ryd( 4p) 0.00015 1.79567 + 448 C 14 py Val( 2p) 1.15475 -0.06189 + 449 C 14 py Ryd( 3p) 0.00378 1.25153 + 450 C 14 py Ryd( 4p) 0.00016 1.95446 + 451 C 14 pz Val( 2p) 0.99311 -0.12433 + 452 C 14 pz Ryd( 3p) 0.00122 0.79251 + 453 C 14 pz Ryd( 4p) 0.00019 1.24544 + 454 C 14 dxy Ryd( 3d) 0.00137 2.77900 + 455 C 14 dxy Ryd( 4d) 0.00032 3.84332 + 456 C 14 dxz Ryd( 3d) 0.00024 1.94577 + 457 C 14 dxz Ryd( 4d) 0.00009 2.92414 + 458 C 14 dyz Ryd( 3d) 0.00035 1.80305 + 459 C 14 dyz Ryd( 4d) 0.00004 2.81574 + 460 C 14 dx2y2 Ryd( 3d) 0.00077 2.81967 + 461 C 14 dx2y2 Ryd( 4d) 0.00036 3.93613 + 462 C 14 dz2 Ryd( 3d) 0.00102 2.29736 + 463 C 14 dz2 Ryd( 4d) 0.00003 3.39980 + 464 C 14 f(0) Ryd( 4f) 0.00041 3.28943 + 465 C 14 f(c1) Ryd( 4f) 0.00034 3.51971 + 466 C 14 f(s1) Ryd( 4f) 0.00044 3.46244 + 467 C 14 f(c2) Ryd( 4f) 0.00001 3.37024 + 468 C 14 f(s2) Ryd( 4f) 0.00002 3.36097 + 469 C 14 f(c3) Ryd( 4f) 0.00038 4.05979 + 470 C 14 f(s3) Ryd( 4f) 0.00024 3.93986 + + 471 C 15 s Cor( 1s) 1.99999 -10.30875 + 472 C 15 s Val( 2s) 0.90103 -0.08562 + 473 C 15 s Ryd( 4s) 0.00086 2.33654 + 474 C 15 s Ryd( 3s) 0.00012 1.72883 + 475 C 15 s Ryd( 5s) 0.00000 19.36844 + 476 C 15 px Val( 2p) 1.04802 -0.02187 + 477 C 15 px Ryd( 3p) 0.00435 1.38325 + 478 C 15 px Ryd( 4p) 0.00022 2.27984 + 479 C 15 py Val( 2p) 1.07596 -0.03116 + 480 C 15 py Ryd( 3p) 0.00375 1.30145 + 481 C 15 py Ryd( 4p) 0.00022 2.07273 + 482 C 15 pz Val( 2p) 1.00521 -0.11854 + 483 C 15 pz Ryd( 3p) 0.00136 0.76220 + 484 C 15 pz Ryd( 4p) 0.00010 1.44343 + 485 C 15 dxy Ryd( 3d) 0.00081 3.68640 + 486 C 15 dxy Ryd( 4d) 0.00047 4.44252 + 487 C 15 dxz Ryd( 3d) 0.00045 2.08803 + 488 C 15 dxz Ryd( 4d) 0.00007 3.06283 + 489 C 15 dyz Ryd( 3d) 0.00036 2.11284 + 490 C 15 dyz Ryd( 4d) 0.00013 3.04868 + 491 C 15 dx2y2 Ryd( 3d) 0.00087 3.42234 + 492 C 15 dx2y2 Ryd( 4d) 0.00053 4.39166 + 493 C 15 dz2 Ryd( 3d) 0.00098 3.52876 + 494 C 15 dz2 Ryd( 4d) 0.00005 3.69991 + 495 C 15 f(0) Ryd( 4f) 0.00056 3.35368 + 496 C 15 f(c1) Ryd( 4f) 0.00049 3.45358 + 497 C 15 f(s1) Ryd( 4f) 0.00049 3.47794 + 498 C 15 f(c2) Ryd( 4f) 0.00003 3.42655 + 499 C 15 f(s2) Ryd( 4f) 0.00004 3.37092 + 500 C 15 f(c3) Ryd( 4f) 0.00057 4.02119 + 501 C 15 f(s3) Ryd( 4f) 0.00020 4.05480 + + 502 H 16 s Val( 1s) 0.76975 0.05863 + 503 H 16 s Ryd( 2s) 0.00054 0.60833 + 504 H 16 s Ryd( 3s) 0.00010 2.13874 + 505 H 16 px Ryd( 2p) 0.00036 2.75886 + 506 H 16 py Ryd( 2p) 0.00036 2.79594 + 507 H 16 pz Ryd( 2p) 0.00012 2.20167 + + 508 H 17 s Val( 1s) 0.78096 0.05378 + 509 H 17 s Ryd( 2s) 0.00047 0.77272 + 510 H 17 s Ryd( 3s) 0.00010 2.01907 + 511 H 17 px Ryd( 2p) 0.00011 2.63887 + 512 H 17 py Ryd( 2p) 0.00061 3.00509 + 513 H 17 pz Ryd( 2p) 0.00012 2.21456 + + 514 H 18 s Val( 1s) 0.77017 0.05395 + 515 H 18 s Ryd( 2s) 0.00073 0.67950 + 516 H 18 s Ryd( 3s) 0.00009 2.10044 + 517 H 18 px Ryd( 2p) 0.00014 2.63308 + 518 H 18 py Ryd( 2p) 0.00056 2.98251 + 519 H 18 pz Ryd( 2p) 0.00012 2.21857 + + 520 H 19 s Val( 1s) 0.75857 0.03632 + 521 H 19 s Ryd( 2s) 0.00051 1.01947 + 522 H 19 s Ryd( 3s) 0.00003 1.71583 + 523 H 19 px Ryd( 2p) 0.00013 2.46130 + 524 H 19 py Ryd( 2p) 0.00031 2.69831 + 525 H 19 pz Ryd( 2p) 0.00052 2.65427 + + 526 H 20 s Val( 1s) 0.75857 0.03632 + 527 H 20 s Ryd( 2s) 0.00051 1.01947 + 528 H 20 s Ryd( 3s) 0.00003 1.71583 + 529 H 20 px Ryd( 2p) 0.00013 2.46130 + 530 H 20 py Ryd( 2p) 0.00031 2.69831 + 531 H 20 pz Ryd( 2p) 0.00052 2.65427 + + 532 H 21 s Val( 1s) 0.77273 0.05411 + 533 H 21 s Ryd( 2s) 0.00081 0.66966 + 534 H 21 s Ryd( 3s) 0.00010 2.14532 + 535 H 21 px Ryd( 2p) 0.00015 2.63280 + 536 H 21 py Ryd( 2p) 0.00056 2.97159 + 537 H 21 pz Ryd( 2p) 0.00013 2.21395 + + 538 H 22 s Val( 1s) 0.77236 0.05882 + 539 H 22 s Ryd( 2s) 0.00063 0.61629 + 540 H 22 s Ryd( 3s) 0.00009 2.17426 + 541 H 22 px Ryd( 2p) 0.00034 2.74228 + 542 H 22 py Ryd( 2p) 0.00038 2.80139 + 543 H 22 pz Ryd( 2p) 0.00012 2.19735 + + 544 H 23 s Val( 1s) 0.78122 0.05395 + 545 H 23 s Ryd( 2s) 0.00047 0.79196 + 546 H 23 s Ryd( 3s) 0.00010 1.99881 + 547 H 23 px Ryd( 2p) 0.00011 2.64610 + 548 H 23 py Ryd( 2p) 0.00060 2.99853 + 549 H 23 pz Ryd( 2p) 0.00013 2.21453 + + [28 electrons found in the effective core potential] + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.05489 27.99995 6.93284 0.01232 34.94511 + C 2 -0.07679 1.99999 4.05156 0.02525 6.07679 + C 3 -0.23300 1.99999 4.21433 0.01868 6.23300 + C 4 -0.17851 1.99999 4.16337 0.01515 6.17851 + C 5 -0.05151 1.99999 4.03363 0.01790 6.05151 + C 6 0.02636 1.99999 3.95754 0.01611 5.97364 + C 7 -0.23002 1.99999 4.21142 0.01861 6.23002 + C 8 -0.45077 1.99999 4.43983 0.01095 6.45077 + C 9 0.02351 1.99999 3.96003 0.01648 5.97649 + C 10 -0.23606 1.99999 4.21651 0.01956 6.23606 + C 11 -0.14825 1.99999 4.12282 0.02543 6.14825 + I 12 0.14463 45.99988 6.84229 0.01320 52.85537 + C 13 -0.23876 1.99999 4.21928 0.01949 6.23876 + C 14 -0.18087 1.99999 4.16566 0.01522 6.18087 + C 15 -0.04828 1.99999 4.03021 0.01808 6.04828 + H 16 0.22878 0.00000 0.76975 0.00146 0.77122 + H 17 0.21763 0.00000 0.78096 0.00141 0.78237 + H 18 0.22818 0.00000 0.77017 0.00165 0.77182 + H 19 0.23994 0.00000 0.75857 0.00149 0.76006 + H 20 0.23994 0.00000 0.75857 0.00149 0.76006 + H 21 0.22553 0.00000 0.77273 0.00174 0.77447 + H 22 0.22607 0.00000 0.77236 0.00156 0.77393 + H 23 0.21737 0.00000 0.78122 0.00141 0.78263 + ==================================================================== + * Total * 0.00000 99.99967 73.72568 0.27465 174.00000 + + Natural Population + --------------------------------------------------------- + Effective Core 28.00000 + Core 71.99967 ( 99.9995% of 72) + Valence 73.72568 ( 99.6293% of 74) + Natural Minimal Basis 173.72535 ( 99.8422% of 174) + Natural Rydberg Basis 0.27465 ( 0.1578% of 174) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.07) + C 2 [core]2s( 0.98)2p( 3.07)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.20)3p( 0.01) + C 5 [core]2s( 0.90)2p( 3.13)3p( 0.01) + C 6 [core]2s( 0.91)2p( 3.05)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.24)3p( 0.01)3d( 0.01) + C 8 [core]2s( 1.05)2p( 3.39) + C 9 [core]2s( 0.91)2p( 3.05)3p( 0.01) + C 10 [core]2s( 0.97)2p( 3.25)3p( 0.01)3d( 0.01) + C 11 [core]2s( 0.99)2p( 3.13)3p( 0.01)3d( 0.01) + I 12 [core]5s( 1.88)5p( 4.96)6p( 0.01) + C 13 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 14 [core]2s( 0.96)2p( 3.20)3p( 0.01) + C 15 [core]2s( 0.90)2p( 3.13)3p( 0.01) + H 16 1s( 0.77) + H 17 1s( 0.78) + H 18 1s( 0.77) + H 19 1s( 0.76) + H 20 1s( 0.76) + H 21 1s( 0.77) + H 22 1s( 0.77) + H 23 1s( 0.78) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0444 0.0424 0.0167 0.0128 0.0161 0.0435 0.0015 0.0016 + 2. C 1.0444 0.0000 1.4022 0.0109 0.0898 0.0117 1.4061 0.0093 0.0088 + 3. C 0.0424 1.4022 0.0000 1.4443 0.0088 0.1014 0.0109 0.0018 0.0004 + 4. C 0.0167 0.0109 1.4443 0.0000 1.3831 0.0088 0.1082 0.0086 0.0218 + 5. C 0.0128 0.0898 0.0088 1.3831 0.0000 1.3436 0.0083 0.0077 0.0083 + 6. C 0.0161 0.0117 0.1014 0.0088 1.3436 0.0000 1.4201 1.0210 0.0181 + 7. C 0.0435 1.4061 0.0109 0.1082 0.0083 1.4201 0.0000 0.0066 0.0069 + 8. C 0.0015 0.0093 0.0018 0.0086 0.0077 1.0210 0.0066 0.0000 1.0206 + 9. C 0.0016 0.0088 0.0004 0.0218 0.0083 0.0181 0.0069 1.0206 0.0000 + 10. C 0.0002 0.0007 0.0005 0.0003 0.0089 0.0070 0.0002 0.0065 1.4187 + 11. C 0.0011 0.0063 0.0003 0.0086 0.0013 0.0088 0.0006 0.0095 0.0116 + 12. I 0.0002 0.0010 0.0000 0.0014 0.0009 0.0016 0.0002 0.0016 0.0184 + 13. C 0.0000 0.0003 0.0002 0.0005 0.0097 0.0004 0.0005 0.0018 0.1020 + 14. C 0.0015 0.0085 0.0006 0.0132 0.0076 0.0218 0.0003 0.0086 0.0088 + 15. C 0.0008 0.0012 0.0098 0.0076 1.0692 0.0083 0.0089 0.0076 1.3437 + 16. H 0.0042 0.0024 0.9159 0.0030 0.0083 0.0009 0.0097 0.0004 0.0002 + 17. H 0.0010 0.0083 0.0028 0.9205 0.0028 0.0106 0.0005 0.0004 0.0004 + 18. H 0.0042 0.0027 0.0098 0.0007 0.0109 0.0033 0.9136 0.0023 0.0002 + 19. H 0.0000 0.0003 0.0037 0.0003 0.0107 0.0019 0.0060 0.8965 0.0019 + 20. H 0.0000 0.0003 0.0037 0.0003 0.0107 0.0019 0.0060 0.8965 0.0019 + 21. H 0.0000 0.0000 0.0000 0.0003 0.0002 0.0002 0.0000 0.0024 0.0031 + 22. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0004 0.0009 + 23. H 0.0000 0.0000 0.0000 0.0003 0.0018 0.0004 0.0000 0.0004 0.0106 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0002 0.0011 0.0002 0.0000 0.0015 0.0008 0.0042 0.0010 0.0042 + 2. C 0.0007 0.0063 0.0010 0.0003 0.0085 0.0012 0.0024 0.0083 0.0027 + 3. C 0.0005 0.0003 0.0000 0.0002 0.0006 0.0098 0.9159 0.0028 0.0098 + 4. C 0.0003 0.0086 0.0014 0.0005 0.0132 0.0076 0.0030 0.9205 0.0007 + 5. C 0.0089 0.0013 0.0009 0.0097 0.0076 1.0692 0.0083 0.0028 0.0109 + 6. C 0.0070 0.0088 0.0016 0.0004 0.0218 0.0083 0.0009 0.0106 0.0033 + 7. C 0.0002 0.0006 0.0002 0.0005 0.0003 0.0089 0.0097 0.0005 0.9136 + 8. C 0.0065 0.0095 0.0016 0.0018 0.0086 0.0076 0.0004 0.0004 0.0023 + 9. C 1.4187 0.0116 0.0184 0.1020 0.0088 1.3437 0.0002 0.0004 0.0002 + 10. C 0.0000 1.4129 0.0376 0.0116 0.1086 0.0084 0.0000 0.0000 0.0000 + 11. C 1.4129 0.0000 1.0190 1.4100 0.0108 0.0906 0.0000 0.0000 0.0000 + 12. I 0.0376 1.0190 0.0000 0.0365 0.0191 0.0121 0.0000 0.0000 0.0000 + 13. C 0.0116 1.4100 0.0365 0.0000 1.4421 0.0089 0.0000 0.0000 0.0000 + 14. C 0.1086 0.0108 0.0191 1.4421 0.0000 1.3835 0.0000 0.0003 0.0003 + 15. C 0.0084 0.0906 0.0121 0.0089 1.3835 0.0000 0.0003 0.0017 0.0002 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0030 0.0003 + 17. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0017 0.0030 0.0000 0.0006 + 18. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0003 0.0006 0.0000 + 19. H 0.0060 0.0003 0.0000 0.0037 0.0003 0.0107 0.0000 0.0002 0.0001 + 20. H 0.0060 0.0003 0.0000 0.0037 0.0003 0.0107 0.0000 0.0002 0.0001 + 21. H 0.9135 0.0036 0.0046 0.0103 0.0006 0.0109 0.0000 0.0000 0.0000 + 22. H 0.0103 0.0033 0.0046 0.9158 0.0029 0.0083 0.0000 0.0000 0.0000 + 23. H 0.0005 0.0086 0.0011 0.0028 0.9202 0.0027 0.0000 0.0003 0.0000 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0000 0.0000 0.0000 0.0000 0.0000 + 2. C 0.0003 0.0003 0.0000 0.0000 0.0000 + 3. C 0.0037 0.0037 0.0000 0.0000 0.0000 + 4. C 0.0003 0.0003 0.0003 0.0000 0.0003 + 5. C 0.0107 0.0107 0.0002 0.0003 0.0018 + 6. C 0.0019 0.0019 0.0002 0.0002 0.0004 + 7. C 0.0060 0.0060 0.0000 0.0000 0.0000 + 8. C 0.8965 0.8965 0.0024 0.0004 0.0004 + 9. C 0.0019 0.0019 0.0031 0.0009 0.0106 + 10. C 0.0060 0.0060 0.9135 0.0103 0.0005 + 11. C 0.0003 0.0003 0.0036 0.0033 0.0086 + 12. I 0.0000 0.0000 0.0046 0.0046 0.0011 + 13. C 0.0037 0.0037 0.0103 0.9158 0.0028 + 14. C 0.0003 0.0003 0.0006 0.0029 0.9202 + 15. C 0.0107 0.0107 0.0109 0.0083 0.0027 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0002 0.0002 0.0000 0.0000 0.0003 + 18. H 0.0001 0.0001 0.0000 0.0000 0.0000 + 19. H 0.0000 0.0006 0.0001 0.0000 0.0002 + 20. H 0.0006 0.0000 0.0001 0.0000 0.0002 + 21. H 0.0001 0.0001 0.0000 0.0002 0.0007 + 22. H 0.0000 0.0000 0.0002 0.0000 0.0031 + 23. H 0.0002 0.0002 0.0007 0.0031 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1921 + 2. C 4.0151 + 3. C 3.9596 + 4. C 3.9593 + 5. C 4.0057 + 6. C 4.0083 + 7. C 3.9573 + 8. C 3.9122 + 9. C 4.0090 + 10. C 3.9584 + 11. C 4.0075 + 12. I 1.1598 + 13. C 3.9608 + 14. C 3.9598 + 15. C 4.0061 + 16. H 0.9489 + 17. H 0.9538 + 18. H 0.9495 + 19. H 0.9436 + 20. H 0.9436 + 21. H 0.9509 + 22. H 0.9503 + 23. H 0.9539 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0220 0.2058 0.1293 0.1131 0.1268 0.2085 0.0384 0.0398 + 2. C 1.0220 0.0000 1.1841 0.1042 0.2997 0.1080 1.1858 0.0964 0.0937 + 3. C 0.2058 1.1841 0.0000 1.2018 0.0939 0.3184 0.1046 0.0430 0.0208 + 4. C 0.1293 0.1042 1.2018 0.0000 1.1760 0.0939 0.3290 0.0927 0.1475 + 5. C 0.1131 0.2997 0.0939 1.1760 0.0000 1.1592 0.0909 0.0875 0.0910 + 6. C 0.1268 0.1080 0.3184 0.0939 1.1592 0.0000 1.1917 1.0105 0.1346 + 7. C 0.2085 1.1858 0.1046 0.3290 0.0909 1.1917 0.0000 0.0813 0.0832 + 8. C 0.0384 0.0964 0.0430 0.0927 0.0875 1.0105 0.0813 0.0000 1.0103 + 9. C 0.0398 0.0937 0.0208 0.1475 0.0910 0.1346 0.0832 1.0103 0.0000 + 10. C 0.0127 0.0259 0.0219 0.0172 0.0945 0.0838 0.0141 0.0808 1.1911 + 11. C 0.0329 0.0793 0.0177 0.0925 0.0360 0.0938 0.0251 0.0975 0.1079 + 12. I 0.0131 0.0321 0.0049 0.0373 0.0297 0.0394 0.0124 0.0398 0.1355 + 13. C 0.0048 0.0166 0.0140 0.0229 0.0987 0.0195 0.0216 0.0429 0.3193 + 14. C 0.0382 0.0924 0.0239 0.1150 0.0873 0.1475 0.0161 0.0926 0.0937 + 15. C 0.0279 0.0353 0.0988 0.0870 1.0340 0.0910 0.0945 0.0872 1.1592 + 16. H 0.0649 0.0494 0.9570 0.0552 0.0911 0.0304 0.0986 0.0204 0.0158 + 17. H 0.0319 0.0912 0.0534 0.9594 0.0529 0.1029 0.0230 0.0195 0.0206 + 18. H 0.0651 0.0517 0.0989 0.0258 0.1046 0.0575 0.9558 0.0485 0.0156 + 19. H 0.0069 0.0169 0.0606 0.0166 0.1036 0.0441 0.0777 0.9469 0.0441 + 20. H 0.0069 0.0169 0.0606 0.0166 0.1036 0.0441 0.0777 0.9469 0.0441 + 21. H 0.0022 0.0034 0.0047 0.0179 0.0137 0.0154 0.0043 0.0487 0.0557 + 22. H 0.0005 0.0018 0.0031 0.0027 0.0164 0.0158 0.0036 0.0211 0.0298 + 23. H 0.0021 0.0042 0.0038 0.0179 0.0420 0.0205 0.0053 0.0195 0.1028 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0127 0.0329 0.0131 0.0048 0.0382 0.0279 0.0649 0.0319 0.0651 + 2. C 0.0259 0.0793 0.0321 0.0166 0.0924 0.0353 0.0494 0.0912 0.0517 + 3. C 0.0219 0.0177 0.0049 0.0140 0.0239 0.0988 0.9570 0.0534 0.0989 + 4. C 0.0172 0.0925 0.0373 0.0229 0.1150 0.0870 0.0552 0.9594 0.0258 + 5. C 0.0945 0.0360 0.0297 0.0987 0.0873 1.0340 0.0911 0.0529 0.1046 + 6. C 0.0838 0.0938 0.0394 0.0195 0.1475 0.0910 0.0304 0.1029 0.0575 + 7. C 0.0141 0.0251 0.0124 0.0216 0.0161 0.0945 0.0986 0.0230 0.9558 + 8. C 0.0808 0.0975 0.0398 0.0429 0.0926 0.0872 0.0204 0.0195 0.0485 + 9. C 1.1911 0.1079 0.1355 0.3193 0.0937 1.1592 0.0158 0.0206 0.0156 + 10. C 0.0000 1.1887 0.1938 0.1075 0.3295 0.0919 0.0037 0.0054 0.0043 + 11. C 1.1887 0.0000 1.0094 1.1874 0.1041 0.3010 0.0017 0.0043 0.0035 + 12. I 0.1938 1.0094 0.0000 0.1911 0.1384 0.1100 0.0006 0.0022 0.0024 + 13. C 0.1075 1.1874 0.1911 0.0000 1.2009 0.0943 0.0030 0.0037 0.0047 + 14. C 0.3295 0.1041 0.1384 1.2009 0.0000 1.1762 0.0028 0.0179 0.0179 + 15. C 0.0919 0.3010 0.1100 0.0943 1.1762 0.0000 0.0163 0.0418 0.0135 + 16. H 0.0037 0.0017 0.0006 0.0030 0.0028 0.0163 0.0000 0.0550 0.0169 + 17. H 0.0054 0.0043 0.0022 0.0037 0.0179 0.0418 0.0550 0.0000 0.0254 + 18. H 0.0043 0.0035 0.0024 0.0047 0.0179 0.0135 0.0169 0.0254 0.0000 + 19. H 0.0776 0.0170 0.0068 0.0606 0.0167 0.1036 0.0030 0.0126 0.0090 + 20. H 0.0776 0.0170 0.0068 0.0606 0.0167 0.1036 0.0030 0.0126 0.0090 + 21. H 0.9558 0.0597 0.0680 0.1015 0.0248 0.1042 0.0047 0.0058 0.0022 + 22. H 0.1013 0.0573 0.0677 0.9570 0.0535 0.0909 0.0009 0.0046 0.0048 + 23. H 0.0227 0.0928 0.0331 0.0534 0.9593 0.0523 0.0047 0.0169 0.0057 + + Atom 19 20 21 22 23 + ---- ------ ------ ------ ------ ------ + 1. Br 0.0069 0.0069 0.0022 0.0005 0.0021 + 2. C 0.0169 0.0169 0.0034 0.0018 0.0042 + 3. C 0.0606 0.0606 0.0047 0.0031 0.0038 + 4. C 0.0166 0.0166 0.0179 0.0027 0.0179 + 5. C 0.1036 0.1036 0.0137 0.0164 0.0420 + 6. C 0.0441 0.0441 0.0154 0.0158 0.0205 + 7. C 0.0777 0.0777 0.0043 0.0036 0.0053 + 8. C 0.9469 0.9469 0.0487 0.0211 0.0195 + 9. C 0.0441 0.0441 0.0557 0.0298 0.1028 + 10. C 0.0776 0.0776 0.9558 0.1013 0.0227 + 11. C 0.0170 0.0170 0.0597 0.0573 0.0928 + 12. I 0.0068 0.0068 0.0680 0.0677 0.0331 + 13. C 0.0606 0.0606 0.1015 0.9570 0.0534 + 14. C 0.0167 0.0167 0.0248 0.0535 0.9593 + 15. C 0.1036 0.1036 0.1042 0.0909 0.0523 + 16. H 0.0030 0.0030 0.0047 0.0009 0.0047 + 17. H 0.0126 0.0126 0.0058 0.0046 0.0169 + 18. H 0.0090 0.0090 0.0022 0.0048 0.0057 + 19. H 0.0000 0.0238 0.0089 0.0031 0.0125 + 20. H 0.0238 0.0000 0.0089 0.0031 0.0125 + 21. H 0.0089 0.0089 0.0000 0.0151 0.0261 + 22. H 0.0031 0.0031 0.0151 0.0000 0.0553 + 23. H 0.0125 0.0125 0.0261 0.0553 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 167.41321 6.58679 36 25 0 12 6 6 + 2 2 1.68 168.62867 5.37133 36 27 0 10 4 6 + 3 2 1.67 169.97013 4.02987 36 29 0 8 2 6 + 4 2 1.65 169.97013 4.02987 36 29 0 8 2 6 + 5 2 1.64 169.97013 4.02987 36 29 0 8 2 6 + 6 2 1.63 170.56653 3.43347 36 30 0 7 1 6 + 7 2 1.62 171.16678 2.83322 36 31 0 6 0 6 + 8 2 1.60 171.16997 2.83003 36 31 0 6 0 6 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Effective core 28.00000 + Core 71.99967 (100.000% of 72) + Valence Lewis 71.17030 ( 96.176% of 74) + ================== ============================= + Total Lewis 171.16997 ( 98.374% of 174) + ----------------------------------------------------- + Valence non-Lewis 2.67433 ( 1.537% of 174) + Rydberg non-Lewis 0.15569 ( 0.089% of 174) + ================== ============================= + Total non-Lewis 2.83003 ( 1.626% of 174) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 19. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (2.00000) CR ( 1) I 12 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 0.0000 + 0.0000 0.0000 0.0000 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. (2.00000) CR ( 2) I 12 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 0.0000 + 0.0000 0.0000 0.0000 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. (2.00000) CR ( 3) I 12 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 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 28. (2.00000) CR ( 4) I 12 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 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 0.0000 0.0000 + 29. (1.99998) CR ( 5) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 0.0000 0.0000 + 30. (1.99999) CR ( 6) I 12 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 31. (1.99999) CR ( 7) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 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 0.0000 0.0000 + 32. (1.99996) CR ( 8) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 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 + 33. (1.99998) CR ( 9) I 12 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 34. (1.99999) CR ( 1) C 13 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 + 35. (1.99999) CR ( 1) C 14 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 + 36. (1.99999) CR ( 1) C 15 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 + 37. (1.99177) LP ( 1)Br 1 s( 86.24%)p 0.16( 13.75%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9286 -0.0066 + 0.0000 0.0000 0.0000 0.3626 0.0081 + 0.0000 0.0000 0.0000 -0.0772 -0.0018 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0037 0.0008 -0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0084 + 0.0019 0.0002 0.0000 0.0040 0.0003 + -0.0002 0.0000 -0.0016 0.0003 0.0000 + 0.0000 0.0020 -0.0015 + 38. (1.97261) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0003 -0.0003 + 0.0000 0.0000 0.0000 -0.2090 0.0026 + 0.0003 0.0000 0.0000 -0.9778 0.0122 + 0.0007 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0081 -0.0007 -0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0035 + 0.0005 -0.0003 0.0000 -0.0001 0.0000 + 0.0000 0.0000 0.0004 0.0018 0.0000 + 0.0000 -0.0031 -0.0043 + 39. (1.94201) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 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 0.0000 + 0.0000 0.0000 0.0000 0.9998 -0.0128 + -0.0011 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0103 0.0003 0.0006 0.0000 + 0.0021 -0.0002 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0043 0.0000 0.0000 0.0047 + -0.0021 0.0000 0.0000 + 40. (1.99339) LP ( 1) I 12 s( 89.18%)p 0.12( 10.81%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.9443 -0.0074 0.0000 0.0000 + 0.0000 0.0000 -0.3232 -0.0119 0.0011 + 0.0002 0.0000 -0.0590 -0.0023 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0029 -0.0006 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0075 -0.0016 0.0000 0.0029 + 0.0001 0.0000 0.0000 0.0029 0.0005 + 0.0005 0.0001 0.0000 0.0000 0.0000 + 0.0000 -0.0038 -0.0005 -0.0023 -0.0003 + 41. (1.97643) LP ( 2) I 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) + f 0.00( 0.00%) + 0.0000 0.0013 -0.0004 0.0000 0.0000 + 0.0000 0.0000 0.1834 -0.0027 -0.0002 + 0.0000 0.0000 -0.9829 0.0142 0.0007 + -0.0001 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0027 0.0015 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0009 -0.0007 0.0000 -0.0001 + -0.0001 0.0000 0.0000 -0.0005 0.0001 + 0.0024 -0.0006 0.0000 0.0000 0.0000 + 0.0000 0.0034 -0.0006 -0.0055 0.0010 + 42. (1.95124) LP ( 3) I 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) + f 0.00( 0.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.9999 -0.0145 -0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0033 -0.0017 0.0000 0.0004 -0.0004 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0053 0.0011 0.0000 0.0000 + 0.0000 0.0000 0.0058 -0.0011 0.0022 + -0.0004 0.0000 0.0000 0.0000 0.0000 + 43. (1.98361) BD ( 1)Br 1- C 2 + ( 51.40%) 0.7169*Br 1 s( 13.84%)p 6.21( 85.91%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3708 0.0314 + 0.0000 0.0000 0.0000 -0.9053 -0.0453 + -0.0035 0.0000 0.0000 0.1936 0.0097 + 0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0170 0.0016 -0.0008 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0379 + 0.0036 0.0017 0.0000 -0.0227 0.0028 + -0.0009 0.0000 0.0076 -0.0016 0.0000 + 0.0000 -0.0080 0.0058 + ( 48.60%) 0.6971* C 2 s( 22.67%)p 3.39( 76.90%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4756 0.0210 0.0104 0.0000 + 0.8570 0.0209 -0.0294 -0.1822 -0.0056 + 0.0056 0.0000 0.0000 0.0000 -0.0179 + -0.0008 0.0000 0.0000 0.0000 0.0000 + 0.0406 0.0021 -0.0376 0.0092 0.0000 + -0.0222 0.0048 0.0000 0.0000 0.0147 + -0.0105 + 44. (1.98407) BD ( 1) C 2- C 3 + ( 50.20%) 0.7085* C 2 s( 38.58%)p 1.59( 61.28%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6211 -0.0094 -0.0050 -0.0001 + -0.1832 -0.0090 -0.0004 0.7607 -0.0202 + 0.0062 0.0000 0.0000 0.0000 -0.0159 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0136 0.0101 -0.0176 -0.0029 0.0000 + 0.0040 -0.0163 0.0000 0.0000 0.0101 + -0.0116 + ( 49.80%) 0.7057* C 3 s( 35.56%)p 1.81( 64.22%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5963 -0.0053 -0.0045 -0.0001 + 0.2678 -0.0276 0.0041 -0.7547 0.0054 + 0.0016 0.0000 0.0000 0.0000 -0.0092 + 0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0316 -0.0014 -0.0231 -0.0010 0.0000 + -0.0042 0.0161 0.0000 0.0000 -0.0145 + 0.0087 + 45. (1.98200) BD ( 1) C 2- C 7 + ( 49.84%) 0.7060* C 2 s( 38.53%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6206 -0.0084 -0.0029 -0.0001 + -0.4767 0.0004 -0.0012 -0.6210 0.0230 + -0.0029 0.0000 0.0000 0.0000 0.0195 + -0.0111 0.0000 0.0000 0.0000 0.0000 + 0.0014 0.0034 -0.0182 -0.0028 0.0000 + 0.0101 0.0127 0.0000 0.0000 0.0134 + -0.0064 + ( 50.16%) 0.7083* C 7 s( 35.62%)p 1.80( 64.16%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5968 -0.0092 -0.0031 -0.0002 + 0.5583 -0.0253 0.0042 0.5737 0.0101 + -0.0025 0.0000 0.0000 0.0000 0.0286 + -0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0158 -0.0056 -0.0239 -0.0013 0.0000 + -0.0102 -0.0131 0.0000 0.0000 -0.0120 + 0.0116 + 46. (1.68258) BD ( 2) C 2- C 7 + ( 52.77%) 0.7264* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0024 0.0157 0.0000 + 0.0000 0.0003 -0.0128 -0.0073 -0.0024 + 0.0000 0.0000 0.0000 0.0000 -0.0244 + 0.0000 0.0000 0.0008 -0.0009 0.0000 + 0.0000 + ( 47.23%) 0.6872* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0032 0.0095 0.0000 + 0.0000 -0.0010 -0.0051 0.0187 -0.0044 + 0.0000 0.0000 0.0000 0.0000 -0.0217 + 0.0000 0.0000 0.0022 0.0006 0.0000 + 0.0000 + 47. (1.97480) BD ( 1) C 3- C 4 + ( 50.13%) 0.7080* C 3 s( 36.07%)p 1.77( 63.72%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6004 -0.0119 0.0015 -0.0002 + -0.7723 0.0122 0.0052 0.1995 -0.0298 + 0.0036 0.0000 0.0000 0.0000 -0.0053 + 0.0038 0.0000 0.0000 0.0000 0.0000 + 0.0311 -0.0001 -0.0241 -0.0024 0.0000 + 0.0156 -0.0028 0.0000 0.0000 -0.0099 + 0.0117 + ( 49.87%) 0.7062* C 4 s( 35.89%)p 1.78( 63.94%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5990 -0.0102 -0.0008 -0.0002 + 0.7850 -0.0218 0.0014 -0.1491 -0.0211 + 0.0040 0.0000 0.0000 0.0000 -0.0190 + -0.0028 0.0000 0.0000 0.0000 0.0000 + 0.0188 -0.0046 -0.0216 -0.0031 0.0000 + -0.0145 0.0040 0.0000 0.0000 0.0134 + -0.0061 + 48. (1.67303) BD ( 2) C 3- C 4 + ( 50.39%) 0.7098* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0143 0.0099 0.0000 + 0.0000 -0.0162 0.0046 -0.0091 -0.0015 + 0.0000 0.0000 0.0000 0.0000 -0.0217 + 0.0000 0.0000 -0.0002 -0.0032 0.0000 + 0.0000 + ( 49.61%) 0.7044* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0132 0.0105 0.0000 + 0.0000 0.0103 -0.0054 -0.0135 0.0003 + 0.0000 0.0000 0.0000 0.0000 -0.0200 + 0.0000 0.0000 0.0011 0.0024 0.0000 + 0.0000 + 49. (1.97901) BD ( 1) C 3- H 16 + ( 61.48%) 0.7841* C 3 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5310 0.0131 0.0031 0.0002 + 0.5735 0.0154 -0.0050 0.6226 0.0094 + -0.0039 0.0000 0.0000 0.0000 0.0198 + -0.0050 0.0000 0.0000 0.0000 0.0000 + -0.0018 -0.0004 -0.0117 0.0001 0.0000 + -0.0117 -0.0124 0.0000 0.0000 -0.0083 + 0.0070 + ( 38.52%) 0.6207* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 -0.0199 -0.0202 + 0.0000 + 50. (1.98022) BD ( 1) C 4- C 5 + ( 48.75%) 0.6982* C 4 s( 35.67%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5973 -0.0031 -0.0015 0.0000 + -0.5631 0.0246 0.0019 -0.5691 0.0008 + 0.0042 0.0000 0.0000 0.0000 0.0277 + -0.0018 0.0000 0.0000 0.0000 0.0000 + -0.0066 -0.0018 -0.0224 -0.0028 0.0000 + 0.0092 0.0108 0.0000 0.0000 0.0083 + -0.0119 + ( 51.25%) 0.7159* C 5 s( 36.20%)p 1.76( 63.67%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6015 -0.0121 0.0012 0.0000 + 0.4975 0.0099 -0.0034 0.6236 -0.0126 + 0.0010 0.0000 0.0000 0.0000 0.0208 + -0.0042 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0031 -0.0145 -0.0007 0.0000 + -0.0127 -0.0127 0.0000 0.0000 -0.0153 + 0.0091 + 51. (1.97901) BD ( 1) C 4- H 17 + ( 60.91%) 0.7805* C 4 s( 28.29%)p 2.53( 71.62%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5318 0.0104 0.0022 0.0002 + -0.2524 -0.0073 0.0033 0.8076 0.0132 + -0.0061 0.0000 0.0000 0.0000 -0.0110 + 0.0026 0.0000 0.0000 0.0000 0.0000 + -0.0133 0.0055 -0.0113 -0.0001 0.0000 + 0.0049 -0.0156 0.0000 0.0000 0.0082 + -0.0066 + ( 39.09%) 0.6252* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 0.0081 -0.0274 + 0.0000 + 52. (1.97089) BD ( 1) C 5- C 6 + ( 50.41%) 0.7100* C 5 s( 32.01%)p 2.12( 67.83%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5657 0.0085 -0.0009 0.0002 + 0.2847 -0.0007 0.0040 -0.7728 -0.0006 + -0.0010 0.0000 0.0000 0.0000 -0.0135 + 0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0181 0.0030 -0.0242 -0.0054 0.0000 + -0.0049 0.0168 0.0000 0.0000 -0.0095 + 0.0081 + ( 49.59%) 0.7042* C 6 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5719 0.0093 -0.0010 0.0002 + -0.2240 -0.0011 0.0033 0.7881 -0.0067 + 0.0001 0.0000 0.0000 0.0000 -0.0106 + -0.0032 0.0000 0.0000 0.0000 0.0000 + -0.0182 0.0056 -0.0235 -0.0039 0.0000 + 0.0052 -0.0153 0.0000 0.0000 0.0119 + -0.0057 + 53. (1.60812) BD ( 2) C 5- C 6 + ( 51.24%) 0.7158* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 -0.0019 0.0051 0.0000 + 0.0000 0.0086 -0.0015 -0.0148 -0.0003 + 0.0000 0.0000 0.0000 0.0000 -0.0234 + 0.0000 0.0000 0.0001 0.0050 0.0000 + 0.0000 + ( 48.76%) 0.6983* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0051 -0.0076 0.0000 + 0.0000 0.0007 -0.0017 0.0196 -0.0021 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0041 -0.0031 0.0000 + 0.0000 + 54. (1.97233) BD ( 1) C 5- C 15 + ( 50.01%) 0.7072* C 5 s( 31.62%)p 2.16( 68.27%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5623 0.0026 0.0006 -0.0002 + -0.8186 -0.0101 0.0069 0.1103 -0.0145 + 0.0054 0.0000 0.0000 0.0000 0.0002 + 0.0037 0.0000 0.0000 0.0000 0.0000 + 0.0197 -0.0040 -0.0160 -0.0022 0.0000 + 0.0168 0.0006 0.0000 0.0000 -0.0133 + 0.0018 + ( 49.99%) 0.7070* C 15 s( 31.58%)p 2.16( 68.30%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5620 0.0025 0.0005 -0.0002 + 0.8214 0.0100 -0.0063 0.0889 -0.0147 + 0.0058 0.0000 0.0000 0.0000 -0.0011 + -0.0034 0.0000 0.0000 0.0000 0.0000 + 0.0199 -0.0041 -0.0161 -0.0022 0.0000 + -0.0169 0.0010 0.0000 0.0000 0.0134 + 0.0008 + 55. (1.97486) BD ( 1) C 6- C 7 + ( 50.46%) 0.7104* C 6 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6049 -0.0105 -0.0026 0.0001 + 0.7638 -0.0003 -0.0016 -0.2216 0.0194 + -0.0042 0.0000 0.0000 0.0000 -0.0045 + -0.0057 0.0000 0.0000 0.0000 0.0000 + 0.0196 -0.0041 -0.0128 0.0011 0.0000 + -0.0164 0.0029 0.0000 0.0000 0.0118 + -0.0125 + ( 49.54%) 0.7038* C 7 s( 35.90%)p 1.78( 63.87%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5992 -0.0058 -0.0014 -0.0001 + -0.7860 0.0169 0.0023 0.1425 0.0169 + -0.0038 0.0000 0.0000 0.0000 -0.0202 + -0.0015 0.0000 0.0000 0.0000 0.0000 + 0.0273 -0.0022 -0.0243 -0.0013 0.0000 + 0.0151 -0.0042 0.0000 0.0000 -0.0145 + 0.0062 + 56. (1.97709) BD ( 1) C 6- C 8 + ( 49.55%) 0.7039* C 6 s( 30.52%)p 2.27( 69.36%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5525 0.0005 0.0042 -0.0003 + -0.6042 -0.0169 0.0123 -0.5727 0.0083 + -0.0006 0.0000 0.0000 0.0000 0.0157 + 0.0079 0.0000 0.0000 0.0000 0.0000 + 0.0086 0.0033 -0.0165 -0.0019 0.0000 + 0.0149 0.0101 0.0000 0.0000 0.0048 + -0.0119 + ( 50.45%) 0.7103* C 8 s( 27.35%)p 2.65( 72.52%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5229 -0.0068 -0.0005 -0.0001 + 0.7129 0.0096 0.0004 0.4656 -0.0085 + 0.0031 0.0000 0.0000 0.0000 -0.0239 + 0.0019 0.0000 0.0000 0.0000 0.0000 + 0.0018 0.0044 -0.0230 0.0035 0.0000 + -0.0018 -0.0111 0.0000 0.0000 -0.0003 + 0.0081 + 57. (1.97879) BD ( 1) C 7- H 18 + ( 61.51%) 0.7843* C 7 s( 28.30%)p 2.53( 71.60%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5319 0.0112 0.0046 0.0002 + 0.2593 0.0067 -0.0018 -0.8053 -0.0143 + 0.0085 0.0000 0.0000 0.0000 -0.0090 + 0.0048 0.0000 0.0000 0.0000 0.0000 + -0.0158 0.0043 -0.0127 -0.0002 0.0000 + -0.0054 0.0164 0.0000 0.0000 -0.0095 + 0.0063 + ( 38.49%) 0.6204* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0009 -0.0096 0.0262 + 0.0000 + 58. (1.97693) BD ( 1) C 8- C 9 + ( 50.47%) 0.7104* C 8 s( 27.38%)p 2.65( 72.49%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5232 -0.0068 -0.0004 -0.0001 + -0.7003 -0.0097 -0.0003 0.4841 -0.0080 + 0.0032 0.0000 0.0000 0.0000 0.0238 + -0.0022 0.0000 0.0000 0.0000 0.0000 + 0.0006 0.0042 -0.0229 0.0034 0.0000 + 0.0015 -0.0111 0.0000 0.0000 0.0009 + 0.0080 + ( 49.53%) 0.7038* C 9 s( 30.43%)p 2.28( 69.45%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5517 -0.0002 0.0047 -0.0003 + 0.5896 0.0171 -0.0122 -0.5885 0.0079 + -0.0002 0.0000 0.0000 0.0000 -0.0162 + -0.0078 0.0000 0.0000 0.0000 0.0000 + 0.0078 0.0036 -0.0167 -0.0018 0.0000 + -0.0147 0.0105 0.0000 0.0000 -0.0057 + -0.0114 + 59. (1.96209) BD ( 1) C 8- H 19 + ( 61.76%) 0.7859* C 8 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4754 0.0059 0.0004 0.0000 + -0.0068 -0.0001 0.0000 -0.5229 -0.0006 + 0.0035 0.7068 -0.0058 -0.0002 -0.0002 + 0.0001 -0.0002 0.0001 -0.0199 0.0031 + -0.0055 -0.0031 0.0176 -0.0013 -0.0023 + -0.0001 -0.0092 -0.0023 0.0001 0.0003 + 0.0068 + ( 38.24%) 0.6184* H 19 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0023 0.0000 0.0003 0.0183 + -0.0250 + 60. (1.96209) BD ( 1) C 8- H 20 + ( 61.76%) 0.7859* C 8 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4754 0.0059 0.0004 0.0000 + -0.0068 -0.0001 0.0000 -0.5229 -0.0006 + 0.0035 -0.7068 0.0058 0.0002 -0.0002 + 0.0001 0.0002 -0.0001 0.0199 -0.0031 + -0.0055 -0.0031 0.0176 -0.0013 0.0023 + -0.0001 -0.0092 0.0023 -0.0001 0.0003 + 0.0068 + ( 38.24%) 0.6184* H 20 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0023 0.0000 0.0003 0.0183 + 0.0250 + 61. (1.97448) BD ( 1) C 9- C 10 + ( 50.53%) 0.7109* C 9 s( 36.71%)p 1.72( 63.17%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6058 -0.0098 -0.0031 0.0000 + -0.7686 -0.0002 0.0008 -0.2015 0.0196 + -0.0044 0.0000 0.0000 0.0000 0.0033 + 0.0056 0.0000 0.0000 0.0000 0.0000 + 0.0195 -0.0046 -0.0122 0.0017 0.0000 + 0.0165 0.0025 0.0000 0.0000 -0.0129 + -0.0117 + ( 49.47%) 0.7033* C 10 s( 35.69%)p 1.80( 64.08%)d 0.01( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5974 -0.0032 -0.0019 0.0000 + 0.7906 -0.0154 -0.0011 0.1230 0.0175 + -0.0039 0.0000 0.0000 0.0000 0.0190 + 0.0020 0.0000 0.0000 0.0000 0.0000 + 0.0294 -0.0016 -0.0236 -0.0009 0.0000 + -0.0153 -0.0038 0.0000 0.0000 0.0151 + 0.0053 + 62. (1.97089) BD ( 1) C 9- C 15 + ( 49.57%) 0.7041* C 9 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.11%) + f 0.00( 0.04%) + 0.0000 0.5716 0.0091 -0.0009 0.0002 + 0.2454 0.0010 -0.0032 0.7819 -0.0066 + 0.0003 0.0000 0.0000 0.0000 0.0115 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0177 0.0055 -0.0237 -0.0037 0.0000 + -0.0057 -0.0152 0.0000 0.0000 -0.0123 + -0.0048 + ( 50.43%) 0.7101* C 15 s( 32.02%)p 2.12( 67.82%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5658 0.0086 -0.0007 0.0002 + -0.3045 0.0006 -0.0038 -0.7651 -0.0001 + -0.0008 0.0000 0.0000 0.0000 0.0144 + -0.0032 0.0000 0.0000 0.0000 0.0000 + -0.0173 0.0030 -0.0241 -0.0053 0.0000 + 0.0054 0.0166 0.0000 0.0000 0.0102 + 0.0073 + 63. (1.60714) BD ( 2) C 9- C 15 + ( 48.96%) 0.6997* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0053 -0.0073 0.0000 + 0.0000 0.0001 0.0019 0.0196 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0212 + 0.0000 0.0000 0.0041 0.0029 0.0000 + 0.0000 + ( 51.04%) 0.7144* C 15 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0019 0.0048 0.0000 + 0.0000 -0.0091 0.0014 -0.0148 -0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0234 + 0.0000 0.0000 -0.0001 -0.0049 0.0000 + 0.0000 + 64. (1.98160) BD ( 1) C 10- C 11 + ( 50.83%) 0.7130* C 10 s( 36.27%)p 1.75( 63.50%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.6021 -0.0134 -0.0021 -0.0004 + -0.5448 0.0259 -0.0042 0.5809 0.0103 + -0.0025 0.0000 0.0000 0.0000 -0.0265 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0170 -0.0055 -0.0243 -0.0017 0.0000 + 0.0102 -0.0134 0.0000 0.0000 0.0132 + 0.0105 + ( 49.17%) 0.7012* C 11 s( 38.64%)p 1.58( 61.22%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.6214 -0.0128 -0.0016 -0.0001 + 0.4586 -0.0015 0.0010 -0.6334 0.0276 + -0.0025 0.0000 0.0000 0.0000 -0.0193 + -0.0121 0.0000 0.0000 0.0000 0.0000 + 0.0013 0.0036 -0.0202 -0.0036 0.0000 + -0.0101 0.0127 0.0000 0.0000 -0.0143 + -0.0036 + 65. (1.68416) BD ( 2) C 10- C 11 + ( 46.95%) 0.6852* C 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0080 0.0069 0.0000 + 0.0000 0.0012 0.0052 0.0178 -0.0052 + 0.0000 0.0000 0.0000 0.0000 -0.0222 + 0.0000 0.0000 0.0019 -0.0011 0.0000 + 0.0000 + ( 53.05%) 0.7283* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0034 0.0116 0.0000 + 0.0000 -0.0031 0.0146 -0.0071 -0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0236 + 0.0000 0.0000 0.0000 0.0007 0.0000 + 0.0000 + 66. (1.97883) BD ( 1) C 10- H 21 + ( 61.42%) 0.7837* C 10 s( 27.87%)p 2.58( 72.03%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5278 0.0133 0.0044 0.0002 + -0.2736 -0.0086 0.0011 -0.8031 -0.0161 + 0.0080 0.0000 0.0000 0.0000 0.0098 + -0.0049 0.0000 0.0000 0.0000 0.0000 + -0.0159 0.0041 -0.0126 -0.0003 0.0000 + 0.0057 0.0163 0.0000 0.0000 0.0096 + 0.0056 + ( 38.58%) 0.6211* H 21 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0023 -0.0009 0.0099 0.0260 + 0.0000 + 67. (1.97752) BD ( 1) C 11- I 12 + ( 53.78%) 0.7333* C 11 s( 22.47%)p 3.43( 77.12%)d 0.02( 0.35%) + f 0.00( 0.06%) + 0.0000 0.4732 0.0282 0.0065 0.0000 + -0.8625 -0.0336 0.0215 -0.1602 -0.0076 + 0.0033 0.0000 0.0000 0.0000 0.0154 + -0.0009 0.0000 0.0000 0.0000 0.0000 + 0.0409 0.0028 -0.0382 0.0100 0.0000 + 0.0198 0.0038 0.0000 0.0000 -0.0120 + -0.0072 + ( 46.22%) 0.6799* I 12 s( 11.01%)p 8.07( 88.80%)d 0.01( 0.15%) + f 0.00( 0.04%) + 0.0000 0.3288 0.0450 -0.0005 -0.0001 + 0.0000 0.0000 0.9246 0.0560 0.0033 + 0.0001 0.0000 0.1729 0.0106 0.0004 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0122 -0.0018 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0317 -0.0046 0.0000 -0.0182 + 0.0030 0.0000 0.0000 -0.0110 -0.0022 + -0.0021 -0.0004 0.0000 0.0000 0.0000 + 0.0000 0.0125 0.0027 0.0077 0.0016 + 68. (1.98370) BD ( 1) C 11- C 13 + ( 49.54%) 0.7039* C 11 s( 38.71%)p 1.58( 61.14%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.6220 -0.0137 -0.0034 0.0000 + 0.2011 0.0085 0.0005 0.7551 -0.0256 + 0.0056 0.0000 0.0000 0.0000 0.0171 + 0.0063 0.0000 0.0000 0.0000 0.0000 + -0.0121 0.0102 -0.0198 -0.0036 0.0000 + -0.0048 -0.0161 0.0000 0.0000 -0.0097 + -0.0120 + ( 50.46%) 0.7103* C 13 s( 36.21%)p 1.76( 63.57%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.6017 -0.0098 -0.0035 -0.0002 + -0.2915 0.0286 -0.0037 -0.7415 0.0039 + 0.0016 0.0000 0.0000 0.0000 0.0102 + -0.0059 0.0000 0.0000 0.0000 0.0000 + -0.0299 -0.0016 -0.0235 -0.0015 0.0000 + 0.0049 0.0161 0.0000 0.0000 0.0151 + 0.0079 + 69. (1.97446) BD ( 1) C 13- C 14 + ( 50.06%) 0.7076* C 13 s( 35.85%)p 1.78( 63.94%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5987 -0.0091 0.0011 -0.0001 + 0.7787 -0.0121 -0.0039 0.1789 -0.0297 + 0.0044 0.0000 0.0000 0.0000 0.0042 + -0.0037 0.0000 0.0000 0.0000 0.0000 + 0.0321 0.0002 -0.0233 -0.0021 0.0000 + -0.0158 -0.0024 0.0000 0.0000 0.0111 + 0.0109 + ( 49.94%) 0.7067* C 14 s( 36.01%)p 1.77( 63.83%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.6000 -0.0094 -0.0012 -0.0001 + -0.7879 0.0202 -0.0020 -0.1286 -0.0217 + 0.0038 0.0000 0.0000 0.0000 0.0180 + 0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0195 -0.0045 -0.0210 -0.0027 0.0000 + 0.0146 0.0036 0.0000 0.0000 -0.0140 + -0.0051 + 70. (1.67055) BD ( 2) C 13- C 14 + ( 50.17%) 0.7083* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0142 -0.0092 0.0000 + 0.0000 0.0158 -0.0047 -0.0090 -0.0012 + 0.0000 0.0000 0.0000 0.0000 -0.0219 + 0.0000 0.0000 -0.0002 0.0034 0.0000 + 0.0000 + ( 49.83%) 0.7059* C 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0119 0.0096 0.0000 + 0.0000 -0.0103 0.0055 -0.0129 0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0200 + 0.0000 0.0000 0.0010 -0.0025 0.0000 + 0.0000 + 71. (1.97901) BD ( 1) C 13- H 22 + ( 61.38%) 0.7834* C 13 s( 27.79%)p 2.60( 72.11%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5269 0.0151 0.0028 0.0002 + -0.5529 -0.0173 0.0041 0.6442 0.0113 + -0.0038 0.0000 0.0000 0.0000 -0.0203 + 0.0048 0.0000 0.0000 0.0000 0.0000 + -0.0031 0.0001 -0.0116 0.0000 0.0000 + 0.0114 -0.0129 0.0000 0.0000 0.0088 + 0.0060 + ( 38.62%) 0.6215* H 22 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0016 -0.0009 0.0191 -0.0209 + 0.0000 + 72. (1.98026) BD ( 1) C 14- C 15 + ( 48.73%) 0.6981* C 14 s( 35.63%)p 1.80( 64.19%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5969 -0.0034 -0.0013 -0.0001 + 0.5490 -0.0248 -0.0019 -0.5829 0.0013 + 0.0042 0.0000 0.0000 0.0000 -0.0275 + 0.0018 0.0000 0.0000 0.0000 0.0000 + -0.0080 -0.0018 -0.0225 -0.0028 0.0000 + -0.0089 0.0111 0.0000 0.0000 -0.0092 + -0.0113 + ( 51.27%) 0.7160* C 15 s( 36.22%)p 1.76( 63.65%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6017 -0.0122 0.0011 0.0000 + -0.4809 -0.0102 0.0036 0.6364 -0.0127 + 0.0009 0.0000 0.0000 0.0000 -0.0208 + 0.0041 0.0000 0.0000 0.0000 0.0000 + -0.0013 0.0034 -0.0145 -0.0006 0.0000 + 0.0123 -0.0130 0.0000 0.0000 0.0160 + 0.0079 + 73. (1.97871) BD ( 1) C 14- H 23 + ( 60.90%) 0.7804* C 14 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5311 0.0100 0.0024 0.0001 + 0.2736 0.0077 -0.0031 0.8012 0.0129 + -0.0060 0.0000 0.0000 0.0000 0.0117 + -0.0029 0.0000 0.0000 0.0000 0.0000 + -0.0127 0.0053 -0.0115 -0.0002 0.0000 + -0.0053 -0.0155 0.0000 0.0000 -0.0086 + -0.0060 + ( 39.10%) 0.6253* H 23 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0089 -0.0272 + 0.0000 + ---------------- non-Lewis ---------------------------------------------------- + 74. (0.02903) BD*( 1)Br 1- C 2 + ( 48.60%) 0.6971*Br 1 s( 13.84%)p 6.21( 85.91%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3708 -0.0314 + 0.0000 0.0000 0.0000 0.9053 0.0453 + 0.0035 0.0000 0.0000 -0.1936 -0.0097 + -0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0170 -0.0016 0.0008 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0379 + -0.0036 -0.0017 0.0000 0.0227 -0.0028 + 0.0009 0.0000 -0.0076 0.0016 0.0000 + 0.0000 0.0080 -0.0058 + ( 51.40%) -0.7169* C 2 s( 22.67%)p 3.39( 76.90%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 -0.4756 -0.0210 -0.0104 0.0000 + -0.8570 -0.0209 0.0294 0.1822 0.0056 + -0.0056 0.0000 0.0000 0.0000 0.0179 + 0.0008 0.0000 0.0000 0.0000 0.0000 + -0.0406 -0.0021 0.0376 -0.0092 0.0000 + 0.0222 -0.0048 0.0000 0.0000 -0.0147 + 0.0105 + 75. (0.02691) BD*( 1) C 2- C 3 + ( 49.80%) 0.7057* C 2 s( 38.58%)p 1.59( 61.28%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6211 -0.0094 -0.0050 -0.0001 + -0.1832 -0.0090 -0.0004 0.7607 -0.0202 + 0.0062 0.0000 0.0000 0.0000 -0.0159 + 0.0045 0.0000 0.0000 0.0000 0.0000 + -0.0136 0.0101 -0.0176 -0.0029 0.0000 + 0.0040 -0.0163 0.0000 0.0000 0.0101 + -0.0116 + ( 50.20%) -0.7085* C 3 s( 35.56%)p 1.81( 64.22%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5963 -0.0053 -0.0045 -0.0001 + 0.2678 -0.0276 0.0041 -0.7547 0.0054 + 0.0016 0.0000 0.0000 0.0000 -0.0092 + 0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0316 -0.0014 -0.0231 -0.0010 0.0000 + -0.0042 0.0161 0.0000 0.0000 -0.0145 + 0.0087 + 76. (0.02574) BD*( 1) C 2- C 7 + ( 50.16%) 0.7083* C 2 s( 38.53%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6206 -0.0084 -0.0029 -0.0001 + -0.4767 0.0004 -0.0012 -0.6210 0.0230 + -0.0029 0.0000 0.0000 0.0000 0.0195 + -0.0111 0.0000 0.0000 0.0000 0.0000 + 0.0014 0.0034 -0.0182 -0.0028 0.0000 + 0.0101 0.0127 0.0000 0.0000 0.0134 + -0.0064 + ( 49.84%) -0.7060* C 7 s( 35.62%)p 1.80( 64.16%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5968 -0.0092 -0.0031 -0.0002 + 0.5583 -0.0253 0.0042 0.5737 0.0101 + -0.0025 0.0000 0.0000 0.0000 0.0286 + -0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0158 -0.0056 -0.0239 -0.0013 0.0000 + -0.0102 -0.0131 0.0000 0.0000 -0.0120 + 0.0116 + 77. (0.39140) BD*( 2) C 2- C 7 + ( 47.23%) 0.6872* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0024 -0.0157 0.0000 + 0.0000 -0.0003 0.0128 0.0073 0.0024 + 0.0000 0.0000 0.0000 0.0000 0.0244 + 0.0000 0.0000 -0.0008 0.0009 0.0000 + 0.0000 + ( 52.77%) -0.7264* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 0.0032 -0.0095 0.0000 + 0.0000 0.0010 0.0051 -0.0187 0.0044 + 0.0000 0.0000 0.0000 0.0000 0.0217 + 0.0000 0.0000 -0.0022 -0.0006 0.0000 + 0.0000 + 78. (0.01337) BD*( 1) C 3- C 4 + ( 49.87%) 0.7062* C 3 s( 36.07%)p 1.77( 63.72%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6004 0.0119 -0.0015 0.0002 + 0.7723 -0.0122 -0.0052 -0.1995 0.0298 + -0.0036 0.0000 0.0000 0.0000 0.0053 + -0.0038 0.0000 0.0000 0.0000 0.0000 + -0.0311 0.0001 0.0241 0.0024 0.0000 + -0.0156 0.0028 0.0000 0.0000 0.0099 + -0.0117 + ( 50.13%) -0.7080* C 4 s( 35.89%)p 1.78( 63.94%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.5990 0.0102 0.0008 0.0002 + -0.7850 0.0218 -0.0014 0.1491 0.0211 + -0.0040 0.0000 0.0000 0.0000 0.0190 + 0.0028 0.0000 0.0000 0.0000 0.0000 + -0.0188 0.0046 0.0216 0.0031 0.0000 + 0.0145 -0.0040 0.0000 0.0000 -0.0134 + 0.0061 + 79. (0.32321) BD*( 2) C 3- C 4 + ( 49.61%) 0.7044* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9994 -0.0143 -0.0099 0.0000 + 0.0000 0.0162 -0.0046 0.0091 0.0015 + 0.0000 0.0000 0.0000 0.0000 0.0217 + 0.0000 0.0000 0.0002 0.0032 0.0000 + 0.0000 + ( 50.39%) -0.7098* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0132 -0.0105 0.0000 + 0.0000 -0.0103 0.0054 0.0135 -0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0200 + 0.0000 0.0000 -0.0011 -0.0024 0.0000 + 0.0000 + 80. (0.01300) BD*( 1) C 3- H 16 + ( 38.52%) 0.6207* C 3 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5310 -0.0131 -0.0031 -0.0002 + -0.5735 -0.0154 0.0050 -0.6226 -0.0094 + 0.0039 0.0000 0.0000 0.0000 -0.0198 + 0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0018 0.0004 0.0117 -0.0001 0.0000 + 0.0117 0.0124 0.0000 0.0000 0.0083 + -0.0070 + ( 61.48%) -0.7841* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 0.0199 0.0202 + 0.0000 + 81. (0.01976) BD*( 1) C 4- C 5 + ( 51.25%) 0.7159* C 4 s( 35.67%)p 1.80( 64.15%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5973 -0.0031 -0.0015 0.0000 + -0.5631 0.0246 0.0019 -0.5691 0.0008 + 0.0042 0.0000 0.0000 0.0000 0.0277 + -0.0018 0.0000 0.0000 0.0000 0.0000 + -0.0066 -0.0018 -0.0224 -0.0028 0.0000 + 0.0092 0.0108 0.0000 0.0000 0.0083 + -0.0119 + ( 48.75%) -0.6982* C 5 s( 36.20%)p 1.76( 63.67%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6015 -0.0121 0.0012 0.0000 + 0.4975 0.0099 -0.0034 0.6236 -0.0126 + 0.0010 0.0000 0.0000 0.0000 0.0208 + -0.0042 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0031 -0.0145 -0.0007 0.0000 + -0.0127 -0.0127 0.0000 0.0000 -0.0153 + 0.0091 + 82. (0.01330) BD*( 1) C 4- H 17 + ( 39.09%) 0.6252* C 4 s( 28.29%)p 2.53( 71.62%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5318 -0.0104 -0.0022 -0.0002 + 0.2524 0.0073 -0.0033 -0.8076 -0.0132 + 0.0061 0.0000 0.0000 0.0000 0.0110 + -0.0026 0.0000 0.0000 0.0000 0.0000 + 0.0133 -0.0055 0.0113 0.0001 0.0000 + -0.0049 0.0156 0.0000 0.0000 -0.0082 + 0.0066 + ( 60.91%) -0.7805* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 -0.0081 0.0274 + 0.0000 + 83. (0.02540) BD*( 1) C 5- C 6 + ( 49.59%) 0.7042* C 5 s( 32.01%)p 2.12( 67.83%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 -0.5657 -0.0085 0.0009 -0.0002 + -0.2847 0.0007 -0.0040 0.7728 0.0006 + 0.0010 0.0000 0.0000 0.0000 0.0135 + -0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0181 -0.0030 0.0242 0.0054 0.0000 + 0.0049 -0.0168 0.0000 0.0000 0.0095 + -0.0081 + ( 50.41%) -0.7100* C 6 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 -0.5719 -0.0093 0.0010 -0.0002 + 0.2240 0.0011 -0.0033 -0.7881 0.0067 + -0.0001 0.0000 0.0000 0.0000 0.0106 + 0.0032 0.0000 0.0000 0.0000 0.0000 + 0.0182 -0.0056 0.0235 0.0039 0.0000 + -0.0052 0.0153 0.0000 0.0000 -0.0119 + 0.0057 + 84. (0.38012) BD*( 2) C 5- C 6 + ( 48.76%) 0.6983* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9996 0.0019 -0.0051 0.0000 + 0.0000 -0.0086 0.0015 0.0148 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0234 + 0.0000 0.0000 -0.0001 -0.0050 0.0000 + 0.0000 + ( 51.24%) -0.7158* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0051 0.0076 0.0000 + 0.0000 -0.0007 0.0017 -0.0196 0.0021 + 0.0000 0.0000 0.0000 0.0000 0.0213 + 0.0000 0.0000 -0.0041 0.0031 0.0000 + 0.0000 + 85. (0.02517) BD*( 1) C 5- C 15 + ( 49.99%) 0.7070* C 5 s( 31.62%)p 2.16( 68.27%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5623 0.0026 0.0006 -0.0002 + -0.8186 -0.0101 0.0069 0.1103 -0.0145 + 0.0054 0.0000 0.0000 0.0000 0.0002 + 0.0037 0.0000 0.0000 0.0000 0.0000 + 0.0197 -0.0040 -0.0160 -0.0022 0.0000 + 0.0168 0.0006 0.0000 0.0000 -0.0133 + 0.0018 + ( 50.01%) -0.7072* C 15 s( 31.58%)p 2.16( 68.30%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5620 0.0025 0.0005 -0.0002 + 0.8214 0.0100 -0.0063 0.0889 -0.0147 + 0.0058 0.0000 0.0000 0.0000 -0.0011 + -0.0034 0.0000 0.0000 0.0000 0.0000 + 0.0199 -0.0041 -0.0161 -0.0022 0.0000 + -0.0169 0.0010 0.0000 0.0000 0.0134 + 0.0008 + 86. (0.02021) BD*( 1) C 6- C 7 + ( 49.54%) 0.7038* C 6 s( 36.60%)p 1.73( 63.28%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6049 -0.0105 -0.0026 0.0001 + 0.7638 -0.0003 -0.0016 -0.2216 0.0194 + -0.0042 0.0000 0.0000 0.0000 -0.0045 + -0.0057 0.0000 0.0000 0.0000 0.0000 + 0.0196 -0.0041 -0.0128 0.0011 0.0000 + -0.0164 0.0029 0.0000 0.0000 0.0118 + -0.0125 + ( 50.46%) -0.7104* C 7 s( 35.90%)p 1.78( 63.87%)d 0.00( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5992 -0.0058 -0.0014 -0.0001 + -0.7860 0.0169 0.0023 0.1425 0.0169 + -0.0038 0.0000 0.0000 0.0000 -0.0202 + -0.0015 0.0000 0.0000 0.0000 0.0000 + 0.0273 -0.0022 -0.0243 -0.0013 0.0000 + 0.0151 -0.0042 0.0000 0.0000 -0.0145 + 0.0062 + 87. (0.01557) BD*( 1) C 6- C 8 + ( 50.45%) 0.7103* C 6 s( 30.52%)p 2.27( 69.36%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5525 0.0005 0.0042 -0.0003 + -0.6042 -0.0169 0.0123 -0.5727 0.0083 + -0.0006 0.0000 0.0000 0.0000 0.0157 + 0.0079 0.0000 0.0000 0.0000 0.0000 + 0.0086 0.0033 -0.0165 -0.0019 0.0000 + 0.0149 0.0101 0.0000 0.0000 0.0048 + -0.0119 + ( 49.55%) -0.7039* C 8 s( 27.35%)p 2.65( 72.52%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5229 -0.0068 -0.0005 -0.0001 + 0.7129 0.0096 0.0004 0.4656 -0.0085 + 0.0031 0.0000 0.0000 0.0000 -0.0239 + 0.0019 0.0000 0.0000 0.0000 0.0000 + 0.0018 0.0044 -0.0230 0.0035 0.0000 + -0.0018 -0.0111 0.0000 0.0000 -0.0003 + 0.0081 + 88. (0.01491) BD*( 1) C 7- H 18 + ( 38.49%) 0.6204* C 7 s( 28.30%)p 2.53( 71.60%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5319 -0.0112 -0.0046 -0.0002 + -0.2593 -0.0067 0.0018 0.8053 0.0143 + -0.0085 0.0000 0.0000 0.0000 0.0090 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0158 -0.0043 0.0127 0.0002 0.0000 + 0.0054 -0.0164 0.0000 0.0000 0.0095 + -0.0063 + ( 61.51%) -0.7843* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0009 0.0096 -0.0262 + 0.0000 + 89. (0.01567) BD*( 1) C 8- C 9 + ( 49.53%) 0.7038* C 8 s( 27.38%)p 2.65( 72.49%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5232 0.0068 0.0004 0.0001 + 0.7003 0.0097 0.0003 -0.4841 0.0080 + -0.0032 0.0000 0.0000 0.0000 -0.0238 + 0.0022 0.0000 0.0000 0.0000 0.0000 + -0.0006 -0.0042 0.0229 -0.0034 0.0000 + -0.0015 0.0111 0.0000 0.0000 -0.0009 + -0.0080 + ( 50.47%) -0.7104* C 9 s( 30.43%)p 2.28( 69.45%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 -0.5517 0.0002 -0.0047 0.0003 + -0.5896 -0.0171 0.0122 0.5885 -0.0079 + 0.0002 0.0000 0.0000 0.0000 0.0162 + 0.0078 0.0000 0.0000 0.0000 0.0000 + -0.0078 -0.0036 0.0167 0.0018 0.0000 + 0.0147 -0.0105 0.0000 0.0000 0.0057 + 0.0114 + 90. (0.01453) BD*( 1) C 8- H 19 + ( 38.24%) 0.6184* C 8 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4754 -0.0059 -0.0004 0.0000 + 0.0068 0.0001 0.0000 0.5229 0.0006 + -0.0035 -0.7068 0.0058 0.0002 0.0002 + -0.0001 0.0002 -0.0001 0.0199 -0.0031 + 0.0055 0.0031 -0.0176 0.0013 0.0023 + 0.0001 0.0092 0.0023 -0.0001 -0.0003 + -0.0068 + ( 61.76%) -0.7859* H 19 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0023 0.0000 -0.0003 -0.0183 + 0.0250 + 91. (0.01453) BD*( 1) C 8- H 20 + ( 38.24%) 0.6184* C 8 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4754 -0.0059 -0.0004 0.0000 + 0.0068 0.0001 0.0000 0.5229 0.0006 + -0.0035 0.7068 -0.0058 -0.0002 0.0002 + -0.0001 -0.0002 0.0001 -0.0199 0.0031 + 0.0055 0.0031 -0.0176 0.0013 -0.0023 + 0.0001 0.0092 -0.0023 0.0001 -0.0003 + -0.0068 + ( 61.76%) -0.7859* H 20 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0023 0.0000 -0.0003 -0.0183 + -0.0250 + 92. (0.02150) BD*( 1) C 9- C 10 + ( 49.47%) 0.7033* C 9 s( 36.71%)p 1.72( 63.17%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6058 -0.0098 -0.0031 0.0000 + -0.7686 -0.0002 0.0008 -0.2015 0.0196 + -0.0044 0.0000 0.0000 0.0000 0.0033 + 0.0056 0.0000 0.0000 0.0000 0.0000 + 0.0195 -0.0046 -0.0122 0.0017 0.0000 + 0.0165 0.0025 0.0000 0.0000 -0.0129 + -0.0117 + ( 50.53%) -0.7109* C 10 s( 35.69%)p 1.80( 64.08%)d 0.01( 0.18%) + f 0.00( 0.05%) + 0.0000 0.5974 -0.0032 -0.0019 0.0000 + 0.7906 -0.0154 -0.0011 0.1230 0.0175 + -0.0039 0.0000 0.0000 0.0000 0.0190 + 0.0020 0.0000 0.0000 0.0000 0.0000 + 0.0294 -0.0016 -0.0236 -0.0009 0.0000 + -0.0153 -0.0038 0.0000 0.0000 0.0151 + 0.0053 + 93. (0.02548) BD*( 1) C 9- C 15 + ( 50.43%) 0.7101* C 9 s( 32.69%)p 2.05( 67.16%)d 0.00( 0.11%) + f 0.00( 0.04%) + 0.0000 0.5716 0.0091 -0.0009 0.0002 + 0.2454 0.0010 -0.0032 0.7819 -0.0066 + 0.0003 0.0000 0.0000 0.0000 0.0115 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0177 0.0055 -0.0237 -0.0037 0.0000 + -0.0057 -0.0152 0.0000 0.0000 -0.0123 + -0.0048 + ( 49.57%) -0.7041* C 15 s( 32.02%)p 2.12( 67.82%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5658 0.0086 -0.0007 0.0002 + -0.3045 0.0006 -0.0038 -0.7651 -0.0001 + -0.0008 0.0000 0.0000 0.0000 0.0144 + -0.0032 0.0000 0.0000 0.0000 0.0000 + -0.0173 0.0030 -0.0241 -0.0053 0.0000 + 0.0054 0.0166 0.0000 0.0000 0.0102 + 0.0073 + 94. (0.37897) BD*( 2) C 9- C 15 + ( 51.04%) 0.7144* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0053 -0.0073 0.0000 + 0.0000 0.0001 0.0019 0.0196 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0212 + 0.0000 0.0000 0.0041 0.0029 0.0000 + 0.0000 + ( 48.96%) -0.6997* C 15 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0019 0.0048 0.0000 + 0.0000 -0.0091 0.0014 -0.0148 -0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0234 + 0.0000 0.0000 -0.0001 -0.0049 0.0000 + 0.0000 + 95. (0.02420) BD*( 1) C 10- C 11 + ( 49.17%) 0.7012* C 10 s( 36.27%)p 1.75( 63.50%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 -0.6021 0.0134 0.0021 0.0004 + 0.5448 -0.0259 0.0042 -0.5809 -0.0103 + 0.0025 0.0000 0.0000 0.0000 0.0265 + -0.0045 0.0000 0.0000 0.0000 0.0000 + 0.0170 0.0055 0.0243 0.0017 0.0000 + -0.0102 0.0134 0.0000 0.0000 -0.0132 + -0.0105 + ( 50.83%) -0.7130* C 11 s( 38.64%)p 1.58( 61.22%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 -0.6214 0.0128 0.0016 0.0001 + -0.4586 0.0015 -0.0010 0.6334 -0.0276 + 0.0025 0.0000 0.0000 0.0000 0.0193 + 0.0121 0.0000 0.0000 0.0000 0.0000 + -0.0013 -0.0036 0.0202 0.0036 0.0000 + 0.0101 -0.0127 0.0000 0.0000 0.0143 + 0.0036 + 96. (0.38793) BD*( 2) C 10- C 11 + ( 53.05%) 0.7283* C 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0080 0.0069 0.0000 + 0.0000 0.0012 0.0052 0.0178 -0.0052 + 0.0000 0.0000 0.0000 0.0000 -0.0222 + 0.0000 0.0000 0.0019 -0.0011 0.0000 + 0.0000 + ( 46.95%) -0.6852* C 11 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 -0.0034 0.0116 0.0000 + 0.0000 -0.0031 0.0146 -0.0071 -0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0236 + 0.0000 0.0000 0.0000 0.0007 0.0000 + 0.0000 + 97. (0.01604) BD*( 1) C 10- H 21 + ( 38.58%) 0.6211* C 10 s( 27.87%)p 2.58( 72.03%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5278 -0.0133 -0.0044 -0.0002 + 0.2736 0.0086 -0.0011 0.8031 0.0161 + -0.0080 0.0000 0.0000 0.0000 -0.0098 + 0.0049 0.0000 0.0000 0.0000 0.0000 + 0.0159 -0.0041 0.0126 0.0003 0.0000 + -0.0057 -0.0163 0.0000 0.0000 -0.0096 + -0.0056 + ( 61.42%) -0.7837* H 21 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0023 0.0009 -0.0099 -0.0260 + 0.0000 + 98. (0.02873) BD*( 1) C 11- I 12 + ( 46.22%) 0.6799* C 11 s( 22.47%)p 3.43( 77.12%)d 0.02( 0.35%) + f 0.00( 0.06%) + 0.0000 0.4732 0.0282 0.0065 0.0000 + -0.8625 -0.0336 0.0215 -0.1602 -0.0076 + 0.0033 0.0000 0.0000 0.0000 0.0154 + -0.0009 0.0000 0.0000 0.0000 0.0000 + 0.0409 0.0028 -0.0382 0.0100 0.0000 + 0.0198 0.0038 0.0000 0.0000 -0.0120 + -0.0072 + ( 53.78%) -0.7333* I 12 s( 11.01%)p 8.07( 88.80%)d 0.01( 0.15%) + f 0.00( 0.04%) + 0.0000 0.3288 0.0450 -0.0005 -0.0001 + 0.0000 0.0000 0.9246 0.0560 0.0033 + 0.0001 0.0000 0.1729 0.0106 0.0004 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0122 -0.0018 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0317 -0.0046 0.0000 -0.0182 + 0.0030 0.0000 0.0000 -0.0110 -0.0022 + -0.0021 -0.0004 0.0000 0.0000 0.0000 + 0.0000 0.0125 0.0027 0.0077 0.0016 + 99. (0.02546) BD*( 1) C 11- C 13 + ( 50.46%) 0.7103* C 11 s( 38.71%)p 1.58( 61.14%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.6220 -0.0137 -0.0034 0.0000 + 0.2011 0.0085 0.0005 0.7551 -0.0256 + 0.0056 0.0000 0.0000 0.0000 0.0171 + 0.0063 0.0000 0.0000 0.0000 0.0000 + -0.0121 0.0102 -0.0198 -0.0036 0.0000 + -0.0048 -0.0161 0.0000 0.0000 -0.0097 + -0.0120 + ( 49.54%) -0.7039* C 13 s( 36.21%)p 1.76( 63.57%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.6017 -0.0098 -0.0035 -0.0002 + -0.2915 0.0286 -0.0037 -0.7415 0.0039 + 0.0016 0.0000 0.0000 0.0000 0.0102 + -0.0059 0.0000 0.0000 0.0000 0.0000 + -0.0299 -0.0016 -0.0235 -0.0015 0.0000 + 0.0049 0.0161 0.0000 0.0000 0.0151 + 0.0079 + 100. (0.01475) BD*( 1) C 13- C 14 + ( 49.94%) 0.7067* C 13 s( 35.85%)p 1.78( 63.94%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.5987 0.0091 -0.0011 0.0001 + -0.7787 0.0121 0.0039 -0.1789 0.0297 + -0.0044 0.0000 0.0000 0.0000 -0.0042 + 0.0037 0.0000 0.0000 0.0000 0.0000 + -0.0321 -0.0002 0.0233 0.0021 0.0000 + 0.0158 0.0024 0.0000 0.0000 -0.0111 + -0.0109 + ( 50.06%) -0.7076* C 14 s( 36.01%)p 1.77( 63.83%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.6000 0.0094 0.0012 0.0001 + 0.7879 -0.0202 0.0020 0.1286 0.0217 + -0.0038 0.0000 0.0000 0.0000 -0.0180 + -0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0195 0.0045 0.0210 0.0027 0.0000 + -0.0146 -0.0036 0.0000 0.0000 0.0140 + 0.0051 + 101. (0.32213) BD*( 2) C 13- C 14 + ( 49.83%) 0.7059* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9994 -0.0142 0.0092 0.0000 + 0.0000 -0.0158 0.0047 0.0090 0.0012 + 0.0000 0.0000 0.0000 0.0000 0.0219 + 0.0000 0.0000 0.0002 -0.0034 0.0000 + 0.0000 + ( 50.17%) -0.7083* C 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0119 -0.0096 0.0000 + 0.0000 0.0103 -0.0055 0.0129 -0.0004 + 0.0000 0.0000 0.0000 0.0000 0.0200 + 0.0000 0.0000 -0.0010 0.0025 0.0000 + 0.0000 + 102. (0.01409) BD*( 1) C 13- H 22 + ( 38.62%) 0.6215* C 13 s( 27.79%)p 2.60( 72.11%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5269 -0.0151 -0.0028 -0.0002 + 0.5529 0.0173 -0.0041 -0.6442 -0.0113 + 0.0038 0.0000 0.0000 0.0000 0.0203 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0031 -0.0001 0.0116 0.0000 0.0000 + -0.0114 0.0129 0.0000 0.0000 -0.0088 + -0.0060 + ( 61.38%) -0.7834* H 22 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0016 0.0009 -0.0191 0.0209 + 0.0000 + 103. (0.01978) BD*( 1) C 14- C 15 + ( 51.27%) 0.7160* C 14 s( 35.63%)p 1.80( 64.19%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5969 -0.0034 -0.0013 -0.0001 + 0.5490 -0.0248 -0.0019 -0.5829 0.0013 + 0.0042 0.0000 0.0000 0.0000 -0.0275 + 0.0018 0.0000 0.0000 0.0000 0.0000 + -0.0080 -0.0018 -0.0225 -0.0028 0.0000 + -0.0089 0.0111 0.0000 0.0000 -0.0092 + -0.0113 + ( 48.73%) -0.6981* C 15 s( 36.22%)p 1.76( 63.65%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6017 -0.0122 0.0011 0.0000 + -0.4809 -0.0102 0.0036 0.6364 -0.0127 + 0.0009 0.0000 0.0000 0.0000 -0.0208 + 0.0041 0.0000 0.0000 0.0000 0.0000 + -0.0013 0.0034 -0.0145 -0.0006 0.0000 + 0.0123 -0.0130 0.0000 0.0000 0.0160 + 0.0079 + 104. (0.01342) BD*( 1) C 14- H 23 + ( 39.10%) 0.6253* C 14 s( 28.22%)p 2.54( 71.70%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5311 -0.0100 -0.0024 -0.0001 + -0.2736 -0.0077 0.0031 -0.8012 -0.0129 + 0.0060 0.0000 0.0000 0.0000 -0.0117 + 0.0029 0.0000 0.0000 0.0000 0.0000 + 0.0127 -0.0053 0.0115 0.0002 0.0000 + 0.0053 0.0155 0.0000 0.0000 0.0086 + 0.0060 + ( 60.90%) -0.7804* H 23 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0089 0.0272 + 0.0000 + 105. (0.00334) RY ( 1)Br 1 s( 0.00%)p 1.00( 31.75%)d 2.05( 65.21%) + f 0.10( 3.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0026 -0.5556 + 0.0938 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.7861 0.0601 -0.0219 0.0000 + -0.1724 -0.0163 0.0042 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.1154 0.0000 0.0000 -0.1187 + 0.0544 0.0000 0.0000 + 106. (0.00117) RY ( 2)Br 1 s( 0.00%)p 1.00( 41.16%)d 1.31( 54.06%) + f 0.12( 4.77%) + 0.0000 0.0000 0.0000 0.0000 0.0024 + -0.0004 0.0000 0.0000 -0.0001 -0.1358 + 0.0108 0.0000 0.0000 -0.0001 -0.6245 + 0.0552 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6684 -0.0584 -0.0298 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2977 + 0.0267 -0.0133 0.0000 0.0063 0.0053 + 0.0001 0.0000 0.0101 0.0555 0.0000 + 0.0000 -0.1255 -0.1696 + 107. (0.00022) RY ( 3)Br 1 s( 37.68%)p 0.26( 9.72%)d 1.24( 46.77%) + f 0.15( 5.83%) + 0.0000 0.0000 0.0000 -0.0008 0.6137 + 0.0126 0.0000 0.0000 0.0111 0.1899 + -0.2409 0.0000 0.0000 -0.0028 -0.0399 + 0.0374 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1181 -0.0968 -0.0211 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2506 + -0.2018 0.0409 0.0000 0.5550 0.1749 + -0.0101 0.0000 -0.1191 0.0303 0.0000 + 0.0000 -0.1644 0.1273 + 108. (0.00016) RY ( 4)Br 1 s( 5.29%)p12.55( 66.37%)d 5.30( 28.01%) + f 0.06( 0.34%) + 0.0000 0.0000 0.0000 -0.0138 0.2292 + 0.0118 0.0000 0.0000 0.0691 -0.7828 + -0.0494 0.0000 0.0000 -0.0141 0.2074 + 0.0231 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1513 0.0563 -0.0181 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.4304 + 0.0239 0.0642 0.0000 -0.2389 0.0689 + -0.0439 0.0000 0.0395 -0.0030 0.0000 + 0.0000 -0.0309 0.0299 + 109. (0.00012) RY ( 5)Br 1 s( 0.00%)p 1.00( 0.23%)d99.99( 95.10%) + f20.26( 4.67%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0006 -0.0438 + 0.0198 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.1535 0.0693 0.0077 0.0000 + 0.8320 0.4747 0.0710 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0008 0.0000 0.0000 -0.0897 + -0.1966 0.0000 0.0000 + 110. (0.00003) RY ( 6)Br 1 s( 0.03%)p99.99( 20.73%)d99.99( 73.43%) + f99.99( 5.81%) + 111. (0.00002) RY ( 7)Br 1 s( 29.72%)p 0.18( 5.42%)d 2.10( 62.45%) + f 0.08( 2.40%) + 112. (0.00001) RY ( 8)Br 1 s( 0.51%)p66.91( 34.17%)d99.99( 57.92%) + f14.49( 7.40%) + 113. (0.00001) RY ( 9)Br 1 s( 0.00%)p 1.00( 22.98%)d 2.73( 62.74%) + f 0.62( 14.29%) + 114. (0.00001) RY (10)Br 1 s( 4.02%)p 2.28( 9.19%)d20.86( 83.87%) + f 0.73( 2.92%) + 115. (0.00000) RY (11)Br 1 s( 26.10%)p 1.14( 29.77%)d 0.98( 25.50%) + f 0.71( 18.63%) + 116. (0.00000) RY (12)Br 1 s( 8.01%)p 1.81( 14.50%)d 6.58( 52.77%) + f 3.08( 24.72%) + 117. (0.00000) RY (13)Br 1 s( 2.07%)p26.41( 54.68%)d 7.54( 15.60%) + f13.35( 27.65%) + 118. (0.00000) RY (14)Br 1 s( 1.57%)p27.94( 43.85%)d10.36( 16.26%) + f24.41( 38.32%) + 119. (0.00000) RY (15)Br 1 s( 0.00%)p 1.00( 11.69%)d 5.79( 67.70%) + f 1.76( 20.62%) + 120. (0.00000) RY (16)Br 1 s( 2.27%)p 6.40( 14.57%)d16.09( 36.59%) + f20.47( 46.57%) + 121. (0.00000) RY (17)Br 1 s( 14.78%)p 0.56( 8.22%)d 3.73( 55.09%) + f 1.48( 21.91%) + 122. (0.00000) RY (18)Br 1 s( 0.00%)p 1.00( 22.01%)d 1.23( 27.00%) + f 2.32( 50.99%) + 123. (0.00000) RY (19)Br 1 s( 0.00%)p 1.00( 0.41%)d97.55( 40.10%) + f99.99( 59.49%) + 124. (0.00000) RY (20)Br 1 s( 0.00%)p 1.00( 40.85%)d 1.33( 54.39%) + f 0.12( 4.76%) + 125. (0.00000) RY (21)Br 1 s( 0.00%)p 1.00( 11.58%)d 5.42( 62.75%) + f 2.22( 25.66%) + 126. (0.00000) RY (22)Br 1 s( 0.00%)p 1.00( 0.68%)d99.99( 82.04%) + f25.38( 17.28%) + 127. (0.00000) RY (23)Br 1 s( 52.81%)p 0.13( 6.91%)d 0.66( 34.96%) + f 0.10( 5.32%) + 128. (0.00000) RY (24)Br 1 s( 0.00%)p 1.00( 56.54%)d 0.40( 22.74%) + f 0.37( 20.71%) + 129. (0.00000) RY (25)Br 1 s( 0.86%)p 0.12( 0.10%)d99.99( 91.34%) + f 8.93( 7.69%) + 130. (0.00000) RY (26)Br 1 s( 7.30%)p 0.93( 6.76%)d 8.56( 62.50%) + f 3.21( 23.44%) + 131. (0.00000) RY (27)Br 1 s( 0.81%)p 5.95( 4.80%)d73.95( 59.63%) + f43.11( 34.77%) + 132. (0.00000) RY (28)Br 1 s( 0.00%)p 1.00( 1.29%)d15.66( 20.21%) + f60.81( 78.50%) + 133. (0.00000) RY (29)Br 1 s( 0.00%)p 1.00( 17.56%)d 0.78( 13.76%) + f 3.91( 68.69%) + 134. (0.00000) RY (30)Br 1 s( 6.07%)p 1.95( 11.86%)d 4.82( 29.26%) + f 8.70( 52.81%) + 135. (0.00507) RY ( 1) C 2 s( 2.33%)p39.70( 92.53%)d 2.17( 5.05%) + f 0.04( 0.08%) + 0.0000 0.0045 0.1173 -0.0968 0.0126 + 0.0193 -0.9526 -0.0728 -0.0088 0.1054 + 0.0313 0.0000 0.0000 0.0000 -0.0257 + -0.0875 0.0000 0.0000 0.0000 0.0000 + -0.0427 0.1919 0.0583 0.0132 0.0000 + 0.0153 -0.0079 0.0000 0.0000 -0.0224 + 0.0046 + 136. (0.00466) RY ( 2) C 2 s( 0.02%)p99.99( 89.60%)d99.99( 9.81%) + f31.36( 0.57%) + 0.0000 0.0007 0.0034 0.0129 0.0022 + 0.0114 0.0956 -0.0022 0.0376 0.9406 + -0.0245 0.0000 0.0000 0.0000 0.2815 + -0.0569 0.0000 0.0000 0.0000 0.0000 + 0.1246 0.0082 0.0016 0.0033 0.0000 + 0.0064 0.0124 0.0000 0.0000 0.0408 + 0.0623 + 137. (0.00273) RY ( 3) C 2 s( 0.00%)p 1.00( 44.97%)d 1.21( 54.35%) + f 0.02( 0.68%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0047 0.6705 0.0094 0.0000 + 0.0000 0.7276 -0.0233 -0.1114 0.0342 + 0.0000 0.0000 0.0000 0.0000 -0.0667 + 0.0000 0.0000 0.0460 -0.0167 0.0000 + 0.0000 + 138. (0.00057) RY ( 4) C 2 s( 74.46%)p 0.08( 6.04%)d 0.23( 16.97%) + f 0.03( 2.52%) + 0.0000 0.0184 0.6521 -0.5645 -0.0195 + 0.0155 0.1544 0.1854 -0.0020 -0.0215 + -0.0385 0.0000 0.0000 0.0000 0.1421 + -0.0655 0.0000 0.0000 0.0000 0.0000 + -0.3067 0.0162 0.2072 -0.0896 0.0000 + 0.1086 -0.0234 0.0000 0.0000 -0.0558 + 0.0989 + 139. (0.00052) RY ( 5) C 2 s( 0.11%)p99.99( 14.20%)d99.99( 76.55%) + f82.32( 9.13%) + 0.0000 0.0000 0.0036 0.0326 0.0056 + 0.0010 0.0842 0.1234 -0.0144 0.2988 + 0.1740 0.0000 0.0000 0.0000 -0.7957 + -0.0403 0.0000 0.0000 0.0000 0.0000 + -0.3558 0.0649 -0.0004 -0.0035 0.0000 + 0.0590 0.1018 0.0000 0.0000 -0.1826 + -0.2101 + 140. (0.00050) RY ( 6) C 2 s( 0.00%)p 1.00( 0.55%)d99.99( 98.78%) + f 1.23( 0.67%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0080 -0.0485 0.0552 0.0000 + 0.0000 0.1398 0.1086 0.7754 0.5960 + 0.0000 0.0000 0.0000 0.0000 0.0099 + 0.0000 0.0000 0.0171 0.0796 0.0000 + 0.0000 + 141. (0.00030) RY ( 7) C 2 s( 0.00%)p 1.00( 73.80%)d 0.23( 17.21%) + f 0.12( 9.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0132 0.4486 0.7325 0.0000 + 0.0000 -0.3996 -0.0999 0.0476 0.0104 + 0.0000 0.0000 0.0000 0.0000 -0.0043 + 0.0000 0.0000 -0.2735 0.1230 0.0000 + 0.0000 + 142. (0.00026) RY ( 8) C 2 s( 0.38%)p31.35( 12.01%)d99.99( 60.21%) + f71.56( 27.40%) + 0.0000 0.0049 0.0301 0.0537 -0.0037 + 0.0046 0.0286 0.2036 -0.0102 -0.0014 + 0.2787 0.0000 0.0000 0.0000 0.2142 + 0.5879 0.0000 0.0000 0.0000 0.0000 + 0.1032 0.4394 0.0762 -0.0330 0.0000 + 0.0578 -0.1610 0.0000 0.0000 -0.3357 + -0.3635 + 143. (0.00023) RY ( 9) C 2 s( 4.52%)p 5.07( 22.88%)d11.94( 53.91%) + f 4.14( 18.70%) + 0.0000 -0.0096 0.1526 -0.1420 0.0401 + -0.0192 -0.0750 -0.4446 0.0005 0.0740 + 0.1401 0.0000 0.0000 0.0000 0.0387 + 0.4470 0.0000 0.0000 0.0000 0.0000 + -0.1933 -0.5221 -0.1489 0.0752 0.0000 + -0.3289 0.0619 0.0000 0.0000 0.0573 + -0.2677 + 144. (0.00008) RY (10) C 2 s( 17.45%)p 0.25( 4.31%)d 3.67( 63.99%) + f 0.82( 14.25%) + 145. (0.00003) RY (11) C 2 s( 1.18%)p50.33( 59.45%)d 6.36( 7.51%) + f26.97( 31.86%) + 146. (0.00001) RY (12) C 2 s( 6.61%)p 4.13( 27.27%)d 7.18( 47.47%) + f 2.82( 18.65%) + 147. (0.00001) RY (13) C 2 s( 36.60%)p 0.20( 7.17%)d 1.40( 51.20%) + f 0.14( 5.02%) + 148. (0.00001) RY (14) C 2 s( 0.00%)p 1.00( 11.65%)d 6.52( 75.97%) + f 1.06( 12.37%) + 149. (0.00000) RY (15) C 2 s( 32.05%)p 0.72( 23.12%)d 0.63( 20.13%) + f 0.77( 24.70%) + 150. (0.00000) RY (16) C 2 s( 6.10%)p 2.65( 16.14%)d 5.85( 35.70%) + f 6.90( 42.06%) + 151. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 44.38%)d 0.31( 13.70%) + f 0.94( 41.92%) + 152. (0.00000) RY (18) C 2 s( 13.01%)p 0.09( 1.14%)d 4.77( 62.12%) + f 1.82( 23.73%) + 153. (0.00000) RY (19) C 2 s( 18.77%)p 0.35( 6.56%)d 2.43( 45.62%) + f 1.55( 29.05%) + 154. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 0.71%)d65.61( 46.41%) + f74.78( 52.89%) + 155. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 19.52%)d 1.63( 31.83%) + f 2.49( 48.66%) + 156. (0.00000) RY (22) C 2 s( 4.55%)p 0.46( 2.11%)d 1.66( 7.54%) + f18.84( 85.79%) + 157. (0.00000) RY (23) C 2 s( 0.00%)p 1.00( 3.55%)d15.67( 55.68%) + f11.47( 40.77%) + 158. (0.00000) RY (24) C 2 s( 0.00%)p 1.00( 0.96%)d 6.31( 6.06%) + f96.81( 92.98%) + 159. (0.00000) RY (25) C 2 s( 81.01%)p 0.00( 0.09%)d 0.20( 16.35%) + f 0.03( 2.55%) + 160. (0.00000) RY (26) C 2 s( 1.06%)p14.96( 15.86%)d18.24( 19.34%) + f60.12( 63.74%) + 161. (0.00462) RY ( 1) C 3 s( 0.91%)p99.89( 90.77%)d 8.97( 8.15%) + f 0.19( 0.17%) + 0.0000 0.0049 0.0822 -0.0480 0.0006 + -0.0097 0.8637 -0.0079 -0.0266 0.4007 + 0.0182 0.0000 0.0000 0.0000 -0.0386 + -0.2715 0.0000 0.0000 0.0000 0.0000 + -0.0700 -0.0116 -0.0330 -0.0131 0.0000 + -0.0248 -0.0220 0.0000 0.0000 -0.0092 + -0.0227 + 162. (0.00200) RY ( 2) C 3 s( 0.03%)p99.99( 93.42%)d98.62( 3.45%) + f88.71( 3.10%) + 0.0000 -0.0106 0.0053 0.0127 0.0068 + 0.0292 0.4288 -0.0641 -0.0154 -0.8618 + 0.0495 0.0000 0.0000 0.0000 -0.0128 + 0.1232 0.0000 0.0000 0.0000 0.0000 + -0.0194 0.1097 -0.0726 -0.0377 0.0000 + 0.0024 0.0195 0.0000 0.0000 -0.1111 + -0.1351 + 163. (0.00135) RY ( 3) C 3 s( 0.00%)p 1.00( 87.78%)d 0.12( 10.94%) + f 0.01( 1.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0127 0.9204 0.1750 0.0000 + 0.0000 0.1061 0.1594 0.2656 -0.0466 + 0.0000 0.0000 0.0000 0.0000 -0.0348 + 0.0000 0.0000 -0.0135 -0.1068 0.0000 + 0.0000 + 164. (0.00073) RY ( 4) C 3 s( 74.33%)p 0.09( 6.85%)d 0.20( 15.20%) + f 0.05( 3.61%) + 0.0000 0.0026 0.8594 -0.0686 -0.0032 + -0.0226 -0.1342 0.2163 0.0095 -0.0459 + 0.0324 0.0000 0.0000 0.0000 -0.1479 + -0.1236 0.0000 0.0000 0.0000 0.0000 + -0.3157 0.1029 0.0624 0.0265 0.0000 + -0.0581 0.0453 0.0000 0.0000 -0.1555 + -0.0806 + 165. (0.00038) RY ( 5) C 3 s( 0.00%)p 1.00( 2.69%)d35.85( 96.35%) + f 0.36( 0.96%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0123 -0.0266 0.1613 0.0000 + 0.0000 0.7982 -0.2598 -0.1182 0.4949 + 0.0000 0.0000 0.0000 0.0000 -0.0037 + 0.0000 0.0000 0.0591 -0.0780 0.0000 + 0.0000 + 166. (0.00032) RY ( 6) C 3 s( 1.54%)p33.03( 50.88%)d29.72( 45.80%) + f 1.15( 1.78%) + 0.0000 0.0114 0.1200 -0.0050 -0.0290 + 0.0089 -0.0649 -0.6323 -0.0047 -0.0761 + 0.3144 0.0000 0.0000 0.0000 -0.4596 + -0.2642 0.0000 0.0000 0.0000 0.0000 + 0.2182 -0.2151 0.2570 0.1303 0.0000 + 0.0325 -0.0966 0.0000 0.0000 0.0357 + 0.0782 + 167. (0.00015) RY ( 7) C 3 s( 1.39%)p15.22( 21.13%)d51.51( 71.48%) + f 4.33( 6.01%) + 0.0000 0.0050 0.0877 -0.0252 -0.0744 + 0.0222 0.0110 0.1865 -0.0132 0.0274 + -0.4183 0.0000 0.0000 0.0000 -0.4236 + -0.0135 0.0000 0.0000 0.0000 0.0000 + 0.6561 0.3175 -0.0503 -0.0377 0.0000 + -0.1230 -0.0160 0.0000 0.0000 0.0594 + -0.2029 + 168. (0.00013) RY ( 8) C 3 s( 0.00%)p 1.00( 10.24%)d 8.30( 85.01%) + f 0.46( 4.75%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0146 -0.3066 -0.0907 0.0000 + 0.0000 0.2249 0.5330 0.7148 0.0667 + 0.0000 0.0000 0.0000 0.0000 0.0778 + 0.0000 0.0000 0.1896 -0.0741 0.0000 + 0.0000 + 169. (0.00006) RY ( 9) C 3 s( 7.32%)p 4.00( 29.27%)d 3.34( 24.48%) + f 5.32( 38.93%) + 170. (0.00005) RY (10) C 3 s( 7.67%)p 1.80( 13.77%)d 5.81( 44.52%) + f 4.44( 34.04%) + 171. (0.00001) RY (11) C 3 s( 17.36%)p 0.63( 10.92%)d 2.40( 41.70%) + f 1.73( 30.01%) + 172. (0.00000) RY (12) C 3 s( 19.21%)p 2.09( 40.21%)d 2.02( 38.81%) + f 0.09( 1.77%) + 173. (0.00000) RY (13) C 3 s( 0.00%)p 1.00( 17.70%)d 4.27( 75.52%) + f 0.38( 6.79%) + 174. (0.00000) RY (14) C 3 s( 26.11%)p 0.19( 4.93%)d 1.68( 43.83%) + f 0.96( 25.13%) + 175. (0.00000) RY (15) C 3 s( 32.26%)p 0.01( 0.19%)d 1.97( 63.40%) + f 0.13( 4.14%) + 176. (0.00000) RY (16) C 3 s( 12.86%)p 1.25( 16.06%)d 1.55( 19.96%) + f 3.98( 51.13%) + 177. (0.00000) RY (17) C 3 s( 0.48%)p29.07( 13.82%)d99.99( 64.85%) + f43.88( 20.86%) + 178. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 29.03%)d 1.13( 32.83%) + f 1.31( 38.14%) + 179. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 33.08%)d 1.19( 39.23%) + f 0.84( 27.69%) + 180. (0.00000) RY (20) C 3 s( 10.58%)p 0.22( 2.36%)d 6.66( 70.47%) + f 1.57( 16.59%) + 181. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 0.38%)d58.95( 22.17%) + f99.99( 77.45%) + 182. (0.00000) RY (22) C 3 s( 20.44%)p 0.07( 1.41%)d 0.95( 19.48%) + f 2.87( 58.67%) + 183. (0.00000) RY (23) C 3 s( 20.67%)p 0.05( 1.03%)d 0.38( 7.77%) + f 3.41( 70.52%) + 184. (0.00000) RY (24) C 3 s( 0.00%)p 1.00( 7.15%)d 4.60( 32.94%) + f 8.38( 59.91%) + 185. (0.00000) RY (25) C 3 s( 0.00%)p 1.00( 12.03%)d 0.41( 4.97%) + f 6.90( 82.99%) + 186. (0.00000) RY (26) C 3 s( 46.99%)p 0.07( 3.35%)d 0.35( 16.27%) + f 0.71( 33.40%) + 187. (0.00371) RY ( 1) C 4 s( 1.68%)p52.32( 87.92%)d 6.03( 10.13%) + f 0.16( 0.27%) + 0.0000 -0.0056 0.1175 0.0544 0.0013 + -0.0126 0.2064 0.0099 0.0177 -0.9135 + 0.0379 0.0000 0.0000 0.0000 0.0071 + -0.1947 0.0000 0.0000 0.0000 0.0000 + -0.0109 -0.2495 -0.0217 -0.0232 0.0000 + -0.0062 0.0418 0.0000 0.0000 -0.0086 + -0.0288 + 188. (0.00149) RY ( 2) C 4 s( 4.29%)p21.46( 92.11%)d 0.68( 2.93%) + f 0.16( 0.67%) + 0.0000 -0.0021 0.2056 0.0249 0.0017 + -0.0243 -0.9222 0.1295 -0.0143 -0.2049 + 0.1047 0.0000 0.0000 0.0000 0.0947 + 0.0914 0.0000 0.0000 0.0000 0.0000 + -0.0906 0.0491 0.0306 0.0203 0.0000 + -0.0192 -0.0135 0.0000 0.0000 -0.0428 + -0.0660 + 189. (0.00108) RY ( 3) C 4 s( 0.00%)p 1.00( 90.60%)d 0.09( 8.06%) + f 0.01( 1.33%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0123 0.9157 0.2595 0.0000 + 0.0000 -0.0670 -0.0578 0.2617 0.0656 + 0.0000 0.0000 0.0000 0.0000 -0.0517 + 0.0000 0.0000 0.0590 0.0847 0.0000 + 0.0000 + 190. (0.00063) RY ( 4) C 4 s( 82.02%)p 0.07( 5.55%)d 0.14( 11.78%) + f 0.01( 0.66%) + 0.0000 0.0056 0.8952 -0.1368 -0.0086 + 0.0159 0.2026 -0.0217 -0.0048 0.0709 + 0.0929 0.0000 0.0000 0.0000 0.1141 + 0.0757 0.0000 0.0000 0.0000 0.0000 + 0.1970 0.2433 0.0303 -0.0122 0.0000 + 0.0344 -0.0146 0.0000 0.0000 -0.0706 + 0.0132 + 191. (0.00037) RY ( 5) C 4 s( 0.00%)p 1.00( 0.04%)d99.99( 98.91%) + f25.79( 1.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0089 -0.0105 0.0148 0.0000 + 0.0000 0.8313 -0.4812 0.1764 -0.1877 + 0.0000 0.0000 0.0000 0.0000 -0.0039 + 0.0000 0.0000 -0.0868 0.0542 0.0000 + 0.0000 + 192. (0.00025) RY ( 6) C 4 s( 0.39%)p26.20( 10.14%)d99.99( 63.81%) + f66.29( 25.66%) + 0.0000 -0.0006 0.0590 0.0194 0.0028 + 0.0044 0.0848 0.3050 0.0036 -0.0034 + 0.0344 0.0000 0.0000 0.0000 0.1729 + 0.6536 0.0000 0.0000 0.0000 0.0000 + -0.0441 -0.4231 0.0032 0.0075 0.0000 + -0.0770 0.0118 0.0000 0.0000 0.3314 + 0.3751 + 193. (0.00012) RY ( 7) C 4 s( 0.00%)p 1.00( 9.96%)d 8.44( 84.14%) + f 0.59( 5.90%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0001 0.0148 -0.3019 0.0908 0.0000 + 0.0000 -0.2011 -0.2908 0.7229 0.4401 + -0.0001 -0.0001 0.0000 0.0000 0.0887 + 0.0000 0.0000 0.2218 -0.0443 0.0000 + 0.0000 + 194. (0.00012) RY ( 8) C 4 s( 2.54%)p13.10( 33.23%)d22.76( 57.73%) + f 2.57( 6.51%) + 0.0000 -0.0017 0.1583 0.0002 -0.0176 + 0.0139 0.0484 0.0324 -0.0006 0.2105 + 0.5333 0.0000 0.0001 0.0000 -0.0857 + -0.2747 0.0000 0.0001 -0.0001 -0.0001 + -0.6011 -0.2947 -0.1821 -0.1149 0.0000 + -0.0409 0.1463 0.0000 0.0000 -0.1552 + 0.1338 + 195. (0.00007) RY ( 9) C 4 s( 1.94%)p41.10( 79.63%)d 3.17( 6.14%) + f 6.35( 12.29%) + 196. (0.00003) RY (10) C 4 s( 20.39%)p 0.32( 6.46%)d 3.09( 63.02%) + f 0.50( 10.13%) + 197. (0.00002) RY (11) C 4 s( 2.02%)p 1.32( 2.67%)d32.03( 64.81%) + f15.07( 30.50%) + 198. (0.00001) RY (12) C 4 s( 12.01%)p 3.60( 43.27%)d 3.33( 39.93%) + f 0.40( 4.80%) + 199. (0.00001) RY (13) C 4 s( 48.55%)p 0.15( 7.33%)d 0.89( 43.22%) + f 0.02( 0.90%) + 200. (0.00001) RY (14) C 4 s( 2.75%)p 4.49( 12.34%)d17.91( 49.27%) + f12.96( 35.64%) + 201. (0.00001) RY (15) C 4 s( 0.00%)p 1.00( 3.06%)d30.08( 91.97%) + f 1.63( 4.97%) + 202. (0.00000) RY (16) C 4 s( 18.15%)p 0.80( 14.58%)d 2.56( 46.39%) + f 1.15( 20.89%) + 203. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 69.71%)d 0.15( 10.58%) + f 0.28( 19.70%) + 204. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 0.69%)d31.62( 21.87%) + f99.99( 77.43%) + 205. (0.00000) RY (19) C 4 s( 84.29%)p 0.01( 0.86%)d 0.04( 2.98%) + f 0.14( 11.87%) + 206. (0.00000) RY (20) C 4 s( 1.55%)p 1.23( 1.91%)d55.60( 86.10%) + f 6.74( 10.44%) + 207. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 3.82%)d 7.92( 30.21%) + f17.29( 65.97%) + 208. (0.00000) RY (22) C 4 s( 2.60%)p 0.07( 0.19%)d 4.50( 11.69%) + f32.95( 85.53%) + 209. (0.00000) RY (23) C 4 s( 11.73%)p 0.02( 0.29%)d 0.84( 9.87%) + f 6.66( 78.10%) + 210. (0.00000) RY (24) C 4 s( 0.00%)p 1.00( 11.01%)d 1.05( 11.53%) + f 7.03( 77.46%) + 211. (0.00000) RY (25) C 4 s( 3.27%)p 0.56( 1.82%)d 9.16( 29.90%) + f19.91( 65.02%) + 212. (0.00000) RY (26) C 4 s( 0.00%)p 1.00( 11.17%)d 3.82( 42.69%) + f 4.13( 46.14%) + 213. (0.00511) RY ( 1) C 5 s( 2.09%)p43.61( 90.95%)d 3.27( 6.82%) + f 0.07( 0.15%) + 0.0000 -0.0092 0.1335 0.0539 0.0055 + -0.0089 0.8161 0.0514 -0.0059 -0.4905 + -0.0120 0.0000 0.0000 0.0000 0.0024 + 0.0311 0.0000 0.0000 0.0000 0.0000 + -0.0043 0.2575 -0.0263 -0.0155 0.0000 + -0.0244 0.0238 0.0000 0.0000 0.0076 + 0.0152 + 214. (0.00329) RY ( 2) C 5 s( 2.03%)p43.46( 88.41%)d 4.60( 9.36%) + f 0.10( 0.20%) + 0.0000 -0.0143 0.1366 0.0383 0.0016 + 0.0150 -0.4939 0.0752 -0.0001 -0.7936 + 0.0665 0.0000 0.0000 0.0000 -0.0094 + 0.2933 0.0000 0.0000 0.0000 0.0000 + 0.0129 -0.0766 -0.0329 -0.0199 0.0000 + 0.0340 0.0241 0.0000 0.0000 0.0143 + 0.0049 + 215. (0.00140) RY ( 3) C 5 s( 0.00%)p 1.00( 94.65%)d 0.05( 5.07%) + f 0.00( 0.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0003 0.9529 0.1963 0.0000 + 0.0000 0.0811 -0.1798 0.1087 0.0030 + 0.0000 0.0000 0.0000 0.0000 -0.0471 + 0.0000 0.0000 -0.0240 -0.0012 0.0000 + 0.0000 + 216. (0.00054) RY ( 4) C 5 s( 78.70%)p 0.23( 18.25%)d 0.02( 1.63%) + f 0.02( 1.43%) + 0.0000 0.0056 0.8858 -0.0472 -0.0116 + 0.0025 -0.0547 -0.0395 0.0191 0.1735 + -0.3841 0.0000 0.0000 0.0000 -0.0834 + 0.0663 0.0000 0.0000 0.0000 0.0000 + -0.0597 0.0295 0.0165 -0.0142 0.0000 + 0.0264 0.0421 0.0000 0.0000 0.0439 + 0.0993 + 217. (0.00045) RY ( 5) C 5 s( 0.00%)p 1.00( 1.94%)d48.01( 93.07%) + f 2.57( 4.99%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0014 -0.1162 -0.0766 0.0000 + 0.0000 0.8763 -0.1130 0.3640 -0.1325 + 0.0000 0.0000 0.0000 0.0000 0.0067 + 0.0000 0.0000 0.1883 -0.1199 0.0000 + 0.0000 + 218. (0.00038) RY ( 6) C 5 s( 0.00%)p 1.00( 0.52%)d99.99( 98.10%) + f 2.64( 1.38%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0155 -0.0631 -0.0318 0.0000 + 0.0000 -0.3940 -0.0620 0.7955 -0.4348 + 0.0000 0.0000 0.0000 0.0000 0.0162 + 0.0000 0.0000 -0.1142 -0.0226 0.0000 + 0.0000 + 219. (0.00033) RY ( 7) C 5 s( 8.09%)p 2.42( 19.61%)d 8.51( 68.89%) + f 0.42( 3.40%) + 0.0000 -0.0022 -0.1699 0.2280 0.0102 + 0.0035 -0.1909 -0.1989 -0.0006 -0.0216 + -0.3459 0.0000 0.0000 0.0000 -0.2632 + -0.0864 0.0000 0.0000 0.0000 0.0000 + 0.4714 0.6048 -0.1245 -0.0934 0.0000 + -0.1414 0.0653 0.0000 0.0000 0.0736 + 0.0657 + 220. (0.00027) RY ( 8) C 5 s( 4.53%)p 2.22( 10.06%)d17.19( 77.83%) + f 1.67( 7.58%) + 0.0000 -0.0020 -0.1141 0.1776 -0.0268 + 0.0009 0.0657 0.1325 -0.0024 0.2148 + -0.1806 0.0000 0.0000 0.0000 0.4878 + 0.7016 0.0000 0.0000 0.0000 0.0000 + 0.0709 0.0694 -0.1836 -0.0677 0.0000 + 0.0936 0.1805 0.0000 0.0000 0.1687 + -0.0775 + 221. (0.00015) RY ( 9) C 5 s( 14.65%)p 3.20( 46.92%)d 1.39( 20.33%) + f 1.24( 18.10%) + 0.0000 -0.0035 0.2304 0.3056 -0.0027 + 0.0071 -0.1077 0.6203 -0.0018 0.0694 + 0.2607 0.0000 0.0000 0.0000 0.1779 + -0.2948 0.0000 0.0000 0.0000 0.0000 + 0.1206 0.2261 -0.0831 -0.1105 0.0000 + -0.0558 -0.0589 0.0000 0.0000 -0.0821 + -0.4095 + 222. (0.00012) RY (10) C 5 s( 2.68%)p 4.74( 12.71%)d 5.17( 13.85%) + f26.39( 70.76%) + 0.0000 0.0057 0.0587 0.1509 -0.0238 + -0.0094 -0.0769 0.0315 0.0032 0.0324 + 0.3450 0.0000 0.0000 0.0000 0.1500 + -0.1446 0.0000 0.0000 0.0000 0.0000 + -0.2268 0.2040 -0.0174 -0.0423 0.0000 + -0.0617 0.0054 0.0000 0.0000 0.6342 + 0.5491 + 223. (0.00009) RY (11) C 5 s( 40.61%)p 0.60( 24.43%)d 0.51( 20.61%) + f 0.35( 14.34%) + 224. (0.00008) RY (12) C 5 s( 0.00%)p 1.00( 5.47%)d14.87( 81.39%) + f 2.40( 13.14%) + 225. (0.00005) RY (13) C 5 s( 16.37%)p 2.95( 48.32%)d 1.73( 28.34%) + f 0.43( 6.97%) + 226. (0.00002) RY (14) C 5 s( 4.02%)p 3.59( 14.44%)d13.80( 55.43%) + f 6.50( 26.12%) + 227. (0.00002) RY (15) C 5 s( 0.00%)p 1.00( 6.71%)d11.30( 75.83%) + f 2.60( 17.46%) + 228. (0.00001) RY (16) C 5 s( 2.18%)p 6.42( 13.98%)d36.11( 78.65%) + f 2.38( 5.19%) + 229. (0.00001) RY (17) C 5 s( 19.19%)p 0.20( 3.86%)d 3.99( 76.63%) + f 0.02( 0.32%) + 230. (0.00001) RY (18) C 5 s( 5.60%)p 1.15( 6.44%)d 4.75( 26.59%) + f10.96( 61.37%) + 231. (0.00000) RY (19) C 5 s( 8.97%)p 0.09( 0.80%)d 3.46( 30.99%) + f 6.61( 59.24%) + 232. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 67.63%)d 0.13( 9.03%) + f 0.35( 23.34%) + 233. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 18.34%)d 0.08( 1.41%) + f 4.37( 80.25%) + 234. (0.00000) RY (22) C 5 s( 15.49%)p 0.02( 0.24%)d 2.70( 41.87%) + f 2.74( 42.39%) + 235. (0.00000) RY (23) C 5 s( 3.10%)p 0.11( 0.35%)d12.62( 39.08%) + f18.55( 57.47%) + 236. (0.00000) RY (24) C 5 s( 0.00%)p 1.00( 1.52%)d16.58( 25.27%) + f48.03( 73.20%) + 237. (0.00000) RY (25) C 5 s( 0.00%)p 1.00( 3.29%)d 3.28( 10.80%) + f26.10( 85.91%) + 238. (0.00000) RY (26) C 5 s( 71.88%)p 0.01( 0.45%)d 0.04( 2.84%) + f 0.35( 24.83%) + 239. (0.00420) RY ( 1) C 6 s( 2.97%)p28.40( 84.34%)d 4.20( 12.46%) + f 0.08( 0.23%) + 0.0000 -0.0027 0.1705 0.0244 0.0030 + -0.0153 0.5881 -0.0733 0.0015 0.7014 + -0.0009 0.0000 0.0000 0.0000 0.0750 + -0.3434 0.0000 0.0000 0.0000 0.0000 + 0.0066 0.0302 -0.0010 -0.0101 0.0000 + -0.0171 -0.0349 0.0000 0.0000 0.0230 + 0.0169 + 240. (0.00203) RY ( 2) C 6 s( 6.45%)p13.05( 84.13%)d 1.34( 8.66%) + f 0.12( 0.76%) + 0.0000 -0.0131 0.2487 0.0493 0.0060 + 0.0061 -0.7305 -0.0494 0.0099 0.5514 + -0.0320 0.0000 0.0000 0.0000 0.0205 + 0.0482 0.0000 0.0000 0.0000 0.0000 + -0.0599 0.2782 0.0471 0.0268 0.0000 + -0.0011 -0.0123 0.0000 0.0000 0.0739 + 0.0445 + 241. (0.00183) RY ( 3) C 6 s( 0.00%)p 1.00( 94.39%)d 0.05( 5.12%) + f 0.01( 0.49%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0067 0.9497 -0.2050 0.0000 + 0.0000 0.0537 -0.1571 -0.0757 -0.1338 + 0.0000 0.0000 0.0000 0.0000 -0.0620 + 0.0000 0.0000 -0.0228 0.0228 0.0000 + 0.0000 + 242. (0.00063) RY ( 4) C 6 s( 51.74%)p 0.29( 15.04%)d 0.62( 31.87%) + f 0.03( 1.34%) + 0.0000 0.0045 0.7118 -0.1024 -0.0173 + 0.0102 0.2221 -0.0164 -0.0141 -0.2188 + 0.2295 0.0000 0.0000 0.0000 -0.2491 + 0.2687 0.0000 0.0000 0.0000 0.0000 + 0.1331 0.4081 -0.0168 -0.0034 0.0000 + 0.0928 -0.0206 0.0000 0.0000 0.0355 + 0.0557 + 243. (0.00053) RY ( 5) C 6 s( 0.00%)p 1.00( 2.05%)d46.13( 94.48%) + f 1.69( 3.47%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0140 -0.0532 -0.1321 0.0000 + 0.0000 0.6372 0.0661 -0.6316 0.3682 + 0.0000 0.0000 0.0000 0.0000 0.0550 + 0.0000 0.0000 -0.1763 0.0237 0.0000 + 0.0000 + 244. (0.00032) RY ( 6) C 6 s( 9.71%)p 1.56( 15.13%)d 7.21( 69.98%) + f 0.53( 5.17%) + 0.0000 0.0008 -0.1804 0.2541 -0.0047 + 0.0039 -0.0172 -0.2870 -0.0020 -0.2529 + 0.0687 0.0000 0.0000 0.0000 0.3705 + -0.3961 0.0000 0.0000 0.0000 0.0000 + 0.1409 0.6009 -0.1421 -0.0669 0.0000 + 0.0249 -0.1529 0.0000 0.0000 -0.0099 + 0.1663 + 245. (0.00028) RY ( 7) C 6 s( 0.00%)p 1.00( 5.55%)d16.22( 90.08%) + f 0.79( 4.37%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0042 0.0918 -0.2170 0.0000 + 0.0000 -0.2386 0.8985 -0.1422 -0.1279 + 0.0000 0.0000 0.0000 0.0000 0.0932 + 0.0000 0.0000 -0.1363 -0.1282 0.0000 + 0.0000 + 246. (0.00020) RY ( 8) C 6 s( 8.81%)p 2.93( 25.78%)d 4.44( 39.09%) + f 2.99( 26.32%) + 0.0000 -0.0124 -0.2043 0.2148 -0.0064 + 0.0004 0.0968 0.1461 0.0081 0.1303 + -0.4583 0.0000 0.0000 0.0000 -0.2249 + 0.2942 0.0000 0.0000 0.0000 0.0000 + 0.3409 0.1142 -0.3100 -0.1685 0.0000 + 0.2625 0.1354 0.0000 0.0000 0.2069 + 0.3650 + 247. (0.00016) RY ( 9) C 6 s( 0.00%)p 1.00( 0.05%)d99.99( 80.49%) + f99.99( 19.46%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0109 0.0071 -0.0190 0.0000 + 0.0000 0.6079 0.2669 0.5690 -0.2008 + 0.0000 0.0000 0.0000 0.0000 -0.0430 + 0.0000 0.0000 -0.1055 0.4261 0.0000 + 0.0000 + 248. (0.00013) RY (10) C 6 s( 26.07%)p 0.55( 14.33%)d 1.61( 42.08%) + f 0.67( 17.52%) + 0.0000 -0.0113 0.3937 0.3244 0.0181 + 0.0153 -0.0217 -0.2463 -0.0005 -0.0999 + -0.2683 0.0000 0.0000 0.0000 0.3171 + 0.0304 0.0000 0.0000 0.0000 0.0000 + -0.2238 -0.2545 -0.3705 -0.2592 0.0000 + 0.1635 0.2271 0.0000 0.0000 -0.0739 + -0.3023 + 249. (0.00008) RY (11) C 6 s( 11.07%)p 4.50( 49.83%)d 2.28( 25.28%) + f 1.25( 13.82%) + 250. (0.00006) RY (12) C 6 s( 7.83%)p 3.98( 31.13%)d 4.09( 32.03%) + f 3.71( 29.01%) + 251. (0.00004) RY (13) C 6 s( 1.37%)p 9.32( 12.82%)d12.24( 16.83%) + f50.16( 68.98%) + 252. (0.00002) RY (14) C 6 s( 45.92%)p 0.79( 36.39%)d 0.35( 16.17%) + f 0.03( 1.52%) + 253. (0.00002) RY (15) C 6 s( 0.00%)p 1.00( 4.50%)d19.95( 89.72%) + f 1.29( 5.78%) + 254. (0.00001) RY (16) C 6 s( 5.36%)p 1.49( 7.96%)d 8.91( 47.71%) + f 7.28( 38.97%) + 255. (0.00001) RY (17) C 6 s( 7.90%)p 0.87( 6.86%)d10.09( 79.68%) + f 0.70( 5.56%) + 256. (0.00001) RY (18) C 6 s( 12.58%)p 0.42( 5.26%)d 5.28( 66.42%) + f 1.25( 15.74%) + 257. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 60.85%)d 0.13( 8.07%) + f 0.51( 31.08%) + 258. (0.00000) RY (20) C 6 s( 3.10%)p 2.36( 7.31%)d 3.57( 11.06%) + f25.34( 78.53%) + 259. (0.00000) RY (21) C 6 s( 1.94%)p 1.15( 2.23%)d45.23( 87.72%) + f 4.18( 8.11%) + 260. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 10.66%)d 0.43( 4.56%) + f 7.95( 84.78%) + 261. (0.00000) RY (23) C 6 s( 10.11%)p 0.14( 1.41%)d 1.20( 12.14%) + f 7.55( 76.34%) + 262. (0.00000) RY (24) C 6 s( 0.00%)p 1.00( 21.12%)d 0.92( 19.44%) + f 2.81( 59.44%) + 263. (0.00000) RY (25) C 6 s( 0.00%)p 1.00( 0.90%)d 8.85( 8.00%) + f99.99( 91.10%) + 264. (0.00000) RY (26) C 6 s( 87.24%)p 0.00( 0.25%)d 0.01( 0.59%) + f 0.14( 11.92%) + 265. (0.00463) RY ( 1) C 7 s( 1.30%)p69.16( 89.72%)d 6.57( 8.53%) + f 0.35( 0.46%) + 0.0000 0.0057 0.0991 -0.0559 0.0018 + 0.0057 0.7021 0.0145 0.0264 -0.6350 + -0.0077 0.0000 0.0000 0.0000 0.1110 + 0.1698 0.0000 0.0000 0.0000 0.0000 + -0.0320 0.2004 -0.0497 -0.0222 0.0000 + -0.0250 0.0233 0.0000 0.0000 0.0398 + 0.0426 + 266. (0.00226) RY ( 2) C 7 s( 2.71%)p33.16( 89.80%)d 1.91( 5.16%) + f 0.86( 2.33%) + 0.0000 0.0086 0.1635 -0.0163 -0.0025 + -0.0247 -0.6753 0.0426 0.0070 -0.6626 + 0.0232 0.0000 0.0000 0.0000 -0.0146 + 0.1898 0.0000 0.0000 0.0000 0.0000 + -0.0016 0.0889 0.0800 0.0323 0.0000 + -0.0008 0.0222 0.0000 0.0000 -0.0735 + -0.1320 + 267. (0.00134) RY ( 3) C 7 s( 0.00%)p 1.00( 88.49%)d 0.12( 10.18%) + f 0.01( 1.32%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0052 0.9195 0.1985 0.0000 + 0.0000 -0.1223 0.1784 -0.2323 0.0329 + 0.0000 0.0000 0.0000 0.0000 -0.0440 + 0.0000 0.0000 0.0675 0.0822 0.0000 + 0.0000 + 268. (0.00083) RY ( 4) C 7 s( 75.67%)p 0.12( 8.98%)d 0.17( 12.94%) + f 0.03( 2.41%) + 0.0000 0.0004 0.8634 -0.1058 -0.0027 + -0.0059 -0.0225 0.1741 0.0007 0.2393 + -0.0408 0.0000 0.0000 0.0000 0.2818 + -0.0047 0.0000 0.0000 0.0000 0.0000 + 0.0908 0.2005 0.0386 0.0024 0.0000 + -0.0271 -0.0169 0.0000 0.0000 0.0254 + 0.1499 + 269. (0.00033) RY ( 5) C 7 s( 1.22%)p47.02( 57.23%)d33.75( 41.08%) + f 0.39( 0.48%) + 0.0000 -0.0095 -0.0119 0.1020 0.0391 + -0.0149 -0.0038 0.7495 -0.0002 -0.0634 + -0.0794 0.0000 0.0000 0.0000 -0.1325 + -0.2654 -0.0002 0.0001 0.0001 0.0001 + -0.5306 -0.0475 -0.1780 -0.0856 0.0000 + -0.0257 -0.0628 0.0000 0.0000 -0.0076 + 0.0118 + 270. (0.00033) RY ( 6) C 7 s( 0.00%)p 1.00( 1.55%)d62.17( 96.68%) + f 1.14( 1.77%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0000 0.0012 0.1012 0.0729 0.0000 + -0.0001 0.7147 -0.4744 -0.2963 -0.3784 + -0.0001 0.0000 0.0000 0.0000 -0.0140 + 0.0000 0.0000 0.1313 -0.0161 0.0000 + 0.0000 + 271. (0.00022) RY ( 7) C 7 s( 2.05%)p 7.61( 15.57%)d39.49( 80.86%) + f 0.74( 1.52%) + 0.0000 0.0000 0.0569 0.1258 -0.0374 + 0.0388 0.0520 0.2996 0.0098 -0.0616 + 0.2406 0.0000 0.0000 0.0000 -0.5075 + -0.2265 0.0000 0.0000 0.0000 0.0000 + 0.6776 0.1585 -0.1105 -0.0569 0.0000 + 0.0278 0.0308 0.0000 0.0000 0.0939 + -0.0682 + 272. (0.00014) RY ( 8) C 7 s( 0.00%)p 1.00( 9.60%)d 9.08( 87.12%) + f 0.34( 3.29%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0156 0.3053 -0.0505 0.0000 + 0.0000 0.1773 -0.4149 0.7682 0.2783 + 0.0000 0.0000 0.0000 0.0000 -0.1059 + 0.0000 0.0000 -0.1471 -0.0039 0.0000 + 0.0000 + 273. (0.00010) RY ( 9) C 7 s( 12.22%)p 3.47( 42.35%)d 3.17( 38.76%) + f 0.55( 6.68%) + 0.0000 0.0130 0.2954 0.1766 -0.0594 + 0.0150 0.0700 -0.3053 0.0149 -0.0559 + -0.5673 0.0000 0.0000 0.0000 -0.5527 + -0.1232 0.0000 0.0000 0.0000 0.0000 + -0.1751 -0.0754 0.1614 0.0678 0.0000 + 0.1351 -0.1058 0.0000 0.0000 0.1687 + -0.0942 + 274. (0.00004) RY (10) C 7 s( 6.34%)p 1.59( 10.07%)d 7.61( 48.26%) + f 5.57( 35.33%) + 275. (0.00004) RY (11) C 7 s( 0.00%)p 1.00( 2.27%)d40.16( 91.14%) + f 2.90( 6.59%) + 276. (0.00003) RY (12) C 7 s( 6.76%)p 2.15( 14.55%)d 2.98( 20.15%) + f 8.67( 58.54%) + 277. (0.00001) RY (13) C 7 s( 0.30%)p58.73( 17.34%)d99.99( 31.84%) + f99.99( 50.53%) + 278. (0.00001) RY (14) C 7 s( 17.05%)p 1.21( 20.63%)d 1.24( 21.21%) + f 2.41( 41.10%) + 279. (0.00001) RY (15) C 7 s( 7.82%)p 2.71( 21.21%)d 8.29( 64.87%) + f 0.78( 6.09%) + 280. (0.00000) RY (16) C 7 s( 0.00%)p 1.00( 5.48%)d 1.07( 5.84%) + f16.19( 88.68%) + 281. (0.00000) RY (17) C 7 s( 26.07%)p 0.12( 3.06%)d 2.53( 65.99%) + f 0.19( 4.87%) + 282. (0.00000) RY (18) C 7 s( 31.09%)p 0.13( 3.98%)d 2.00( 62.27%) + f 0.09( 2.66%) + 283. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 4.01%)d14.81( 59.45%) + f 9.10( 36.54%) + 284. (0.00000) RY (20) C 7 s( 51.10%)p 0.00( 0.19%)d 0.10( 4.86%) + f 0.86( 43.85%) + 285. (0.00000) RY (21) C 7 s( 10.88%)p 0.20( 2.19%)d 6.27( 68.19%) + f 1.72( 18.75%) + 286. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 7.40%)d 4.20( 31.13%) + f 8.30( 61.47%) + 287. (0.00000) RY (23) C 7 s( 11.53%)p 0.20( 2.32%)d 1.80( 20.77%) + f 5.67( 65.39%) + 288. (0.00000) RY (24) C 7 s( 36.08%)p 0.03( 1.17%)d 0.11( 3.87%) + f 1.63( 58.88%) + 289. (0.00000) RY (25) C 7 s( 0.00%)p 1.00( 13.18%)d 0.83( 10.95%) + f 5.76( 75.87%) + 290. (0.00000) RY (26) C 7 s( 0.00%)p 1.00( 68.10%)d 0.11( 7.48%) + f 0.36( 24.43%) + 291. (0.00197) RY ( 1) C 8 s( 0.40%)p99.99( 85.03%)d35.08( 14.14%) + f 1.05( 0.42%) + 0.0000 -0.0110 0.0471 0.0410 -0.0043 + -0.0004 -0.0026 -0.0016 -0.0133 -0.9215 + 0.0302 0.0000 0.0000 0.0000 0.0018 + -0.0080 0.0000 0.0000 0.0000 0.0000 + -0.0180 0.3566 -0.1155 0.0230 0.0000 + -0.0007 -0.0608 0.0000 0.0000 -0.0016 + -0.0230 + 292. (0.00110) RY ( 2) C 8 s( 0.01%)p99.99( 96.73%)d99.99( 2.40%) + f70.62( 0.85%) + 0.0000 -0.0001 0.0106 -0.0030 0.0000 + 0.0147 -0.9749 -0.1290 -0.0001 0.0056 + 0.0021 0.0000 0.0000 0.0000 0.0501 + 0.1463 0.0000 0.0000 0.0000 0.0000 + -0.0046 0.0069 -0.0040 0.0020 0.0000 + 0.0110 -0.0013 0.0000 0.0000 0.0917 + -0.0035 + 293. (0.00079) RY ( 3) C 8 s( 0.00%)p 1.00( 73.92%)d 0.34( 25.22%) + f 0.01( 0.86%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0181 0.7001 -0.4987 0.0000 + 0.0000 -0.0218 0.0005 0.4037 -0.2978 + 0.0000 0.0000 0.0000 0.0000 0.0418 + 0.0000 0.0000 -0.0828 0.0028 0.0000 + 0.0000 + 294. (0.00047) RY ( 4) C 8 s( 0.00%)p 1.00( 0.04%)d99.99( 98.56%) + f33.65( 1.40%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0005 0.0189 -0.0076 0.0000 + 0.0000 0.9794 -0.1621 0.0016 -0.0110 + 0.0000 0.0000 0.0000 0.0000 0.0021 + 0.0000 0.0000 -0.0086 -0.1179 0.0000 + 0.0000 + 295. (0.00044) RY ( 5) C 8 s( 71.21%)p 0.20( 13.90%)d 0.19( 13.69%) + f 0.02( 1.20%) + 0.0000 0.0020 0.8432 -0.0335 -0.0036 + 0.0001 0.0080 0.0062 0.0116 -0.0729 + 0.3654 0.0000 0.0000 0.0000 0.0069 + 0.0144 0.0000 0.0000 0.0000 0.0000 + 0.1894 -0.3099 0.0127 0.0680 0.0000 + 0.0012 0.0705 0.0000 0.0000 -0.0058 + -0.0834 + 296. (0.00025) RY ( 6) C 8 s( 0.01%)p 1.00( 36.35%)d 1.64( 59.77%) + f 0.11( 3.87%) + 0.0000 0.0000 0.0060 0.0054 0.0005 + -0.0185 -0.0425 -0.6011 0.0003 -0.0012 + 0.0030 0.0000 0.0000 0.0000 -0.6059 + -0.4795 0.0000 0.0000 0.0000 0.0000 + 0.0180 -0.0154 -0.0003 0.0016 0.0000 + -0.0497 0.0010 0.0000 0.0000 -0.1904 + 0.0035 + 297. (0.00018) RY ( 7) C 8 s( 1.38%)p17.10( 23.52%)d50.57( 69.54%) + f 4.05( 5.56%) + 0.0000 -0.0052 0.1001 -0.0587 -0.0160 + -0.0004 0.0073 0.0053 -0.0085 0.2332 + 0.4250 0.0000 0.0000 0.0000 -0.0214 + -0.0106 0.0000 0.0000 0.0000 0.0000 + -0.6508 0.3842 -0.3153 0.1559 0.0000 + -0.0005 -0.0959 0.0000 0.0000 -0.0122 + -0.2152 + 298. (0.00015) RY ( 8) C 8 s( 0.00%)p 1.00( 19.87%)d 3.69( 73.35%) + f 0.34( 6.78%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0154 -0.4174 -0.1556 0.0000 + 0.0000 0.0115 0.0156 0.7692 0.3761 + 0.0000 0.0000 0.0000 0.0000 -0.0959 + 0.0000 0.0000 -0.2420 0.0084 0.0000 + 0.0000 + 299. (0.00005) RY ( 9) C 8 s( 24.52%)p 1.50( 36.70%)d 0.65( 15.96%) + f 0.93( 22.82%) + 300. (0.00004) RY (10) C 8 s( 0.77%)p64.29( 49.42%)d51.20( 39.36%) + f13.60( 10.46%) + 301. (0.00002) RY (11) C 8 s( 0.00%)p 1.00( 44.98%)d 1.15( 51.61%) + f 0.08( 3.40%) + 302. (0.00002) RY (12) C 8 s( 0.00%)p 1.00( 0.93%)d99.99( 96.08%) + f 3.20( 2.99%) + 303. (0.00002) RY (13) C 8 s( 10.18%)p 0.30( 3.06%)d 6.50( 66.23%) + f 2.02( 20.52%) + 304. (0.00001) RY (14) C 8 s( 0.09%)p99.99( 15.51%)d99.99( 79.93%) + f47.54( 4.46%) + 305. (0.00001) RY (15) C 8 s( 6.17%)p 3.73( 23.02%)d 4.56( 28.13%) + f 6.91( 42.67%) + 306. (0.00000) RY (16) C 8 s( 77.28%)p 0.03( 2.38%)d 0.23( 17.50%) + f 0.04( 2.84%) + 307. (0.00000) RY (17) C 8 s( 0.43%)p 3.33( 1.45%)d28.59( 12.42%) + f99.99( 85.70%) + 308. (0.00000) RY (18) C 8 s( 10.14%)p 0.62( 6.24%)d 6.02( 61.03%) + f 2.23( 22.60%) + 309. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 45.16%)d 0.65( 29.26%) + f 0.57( 25.58%) + 310. (0.00000) RY (20) C 8 s( 4.51%)p 1.09( 4.93%)d15.82( 71.35%) + f 4.26( 19.22%) + 311. (0.00000) RY (21) C 8 s( 0.59%)p 0.64( 0.38%)d 6.85( 4.06%) + f99.99( 94.97%) + 312. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 7.96%)d 1.17( 9.32%) + f10.39( 82.71%) + 313. (0.00000) RY (23) C 8 s( 0.00%)p 1.00( 0.69%)d11.99( 8.22%) + f99.99( 91.09%) + 314. (0.00000) RY (24) C 8 s( 28.86%)p 0.01( 0.15%)d 1.23( 35.52%) + f 1.23( 35.47%) + 315. (0.00000) RY (25) C 8 s( 0.00%)p 1.00( 6.52%)d 1.27( 8.29%) + f13.07( 85.19%) + 316. (0.00000) RY (26) C 8 s( 63.51%)p 0.02( 1.52%)d 0.14( 8.66%) + f 0.41( 26.31%) + 317. (0.00446) RY ( 1) C 9 s( 3.50%)p24.17( 84.49%)d 3.37( 11.79%) + f 0.06( 0.22%) + 0.0000 -0.0029 0.1864 0.0144 0.0025 + 0.0157 -0.5781 0.0601 0.0010 0.7119 + -0.0090 0.0000 0.0000 0.0000 -0.0783 + 0.3340 0.0000 0.0000 0.0000 0.0000 + 0.0008 0.0131 0.0068 -0.0049 0.0000 + 0.0170 -0.0338 0.0000 0.0000 -0.0209 + 0.0181 + 318. (0.00201) RY ( 2) C 9 s( 8.86%)p 9.14( 80.97%)d 1.07( 9.50%) + f 0.07( 0.66%) + 0.0000 -0.0122 0.2948 0.0398 0.0055 + -0.0068 0.7292 0.0325 0.0093 0.5254 + -0.0276 0.0000 0.0001 0.0000 -0.0060 + -0.0511 0.0000 0.0000 0.0000 0.0000 + -0.0575 0.2907 0.0586 0.0334 0.0000 + -0.0015 -0.0098 0.0000 0.0000 -0.0667 + 0.0453 + 319. (0.00198) RY ( 3) C 9 s( 0.00%)p 1.00( 95.53%)d 0.04( 4.04%) + f 0.00( 0.43%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0001 + 0.0000 -0.0072 0.9553 -0.2066 0.0000 + 0.0000 -0.0253 0.1287 -0.0558 -0.1417 + 0.0000 0.0000 0.0000 0.0000 -0.0596 + 0.0000 0.0000 -0.0211 -0.0167 0.0000 + 0.0000 + 320. (0.00059) RY ( 4) C 9 s( 45.68%)p 0.43( 19.86%)d 0.71( 32.61%) + f 0.04( 1.85%) + 0.0000 0.0043 0.6687 -0.0954 -0.0204 + -0.0093 -0.2461 0.0834 -0.0143 -0.2573 + 0.2541 0.0000 0.0000 0.0000 0.2306 + -0.2202 0.0000 0.0000 0.0000 0.0000 + 0.1859 0.4306 -0.0613 -0.0268 0.0000 + -0.1039 -0.0294 0.0000 0.0000 -0.0313 + 0.0766 + 321. (0.00053) RY ( 5) C 9 s( 0.00%)p 1.00( 1.91%)d49.59( 94.71%) + f 1.77( 3.38%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0141 0.0262 0.1350 0.0000 + 0.0000 0.6565 0.0431 0.6253 -0.3512 + 0.0000 0.0000 0.0000 0.0000 -0.0493 + 0.0000 0.0000 0.1764 0.0145 0.0000 + 0.0000 + 322. (0.00033) RY ( 6) C 9 s( 11.11%)p 1.05( 11.68%)d 6.50( 72.18%) + f 0.45( 5.03%) + 0.0000 -0.0001 -0.2176 0.2525 -0.0038 + -0.0040 0.0328 0.2629 -0.0001 -0.2148 + -0.0212 0.0000 0.0000 0.0000 -0.4074 + 0.4405 0.0000 0.0000 0.0000 0.0000 + 0.1243 0.5660 -0.1458 -0.0680 0.0000 + -0.0257 -0.1434 0.0000 0.0000 0.0246 + 0.1687 + 323. (0.00029) RY ( 7) C 9 s( 0.00%)p 1.00( 6.07%)d14.78( 89.80%) + f 0.68( 4.12%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0037 -0.0685 0.2367 0.0000 + 0.0000 -0.2055 0.9178 0.0977 0.0618 + 0.0000 0.0000 0.0000 0.0000 -0.0980 + 0.0000 0.0000 0.1289 -0.1224 0.0000 + 0.0000 + 324. (0.00021) RY ( 8) C 9 s( 5.39%)p 6.84( 36.84%)d 6.12( 32.97%) + f 4.60( 24.80%) + 0.0000 -0.0119 -0.1586 0.1689 -0.0075 + -0.0010 -0.0922 -0.2206 0.0083 0.1246 + -0.5438 0.0000 0.0000 0.0000 0.1813 + -0.2820 0.0000 0.0000 0.0000 0.0000 + 0.3264 0.1126 -0.2768 -0.1465 0.0000 + -0.2374 0.1504 0.0000 0.0000 -0.1796 + 0.3697 + 325. (0.00016) RY ( 9) C 9 s( 0.00%)p 1.00( 0.07%)d99.99( 79.95%) + f99.99( 19.99%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0109 0.0009 0.0232 0.0000 + 0.0000 0.6066 0.2230 -0.5828 0.2052 + 0.0000 0.0000 0.0000 0.0000 0.0508 + 0.0000 0.0000 0.1242 0.4265 0.0000 + 0.0000 + 326. (0.00013) RY (10) C 9 s( 25.48%)p 0.66( 16.89%)d 1.58( 40.28%) + f 0.68( 17.35%) + 0.0000 -0.0105 0.3654 0.3478 0.0153 + -0.0139 0.0259 0.3250 -0.0006 -0.0802 + -0.2366 0.0000 0.0000 0.0000 -0.2469 + -0.0584 0.0000 0.0000 0.0000 0.0000 + -0.2242 -0.2808 -0.3767 -0.2597 0.0000 + -0.1603 0.2216 0.0000 0.0000 0.0717 + -0.3059 + 327. (0.00009) RY (11) C 9 s( 22.26%)p 2.18( 48.56%)d 1.12( 25.02%) + f 0.19( 4.16%) + 328. (0.00006) RY (12) C 9 s( 5.14%)p 5.03( 25.85%)d 6.02( 30.90%) + f 7.42( 38.11%) + 329. (0.00004) RY (13) C 9 s( 0.39%)p30.92( 12.03%)d46.84( 18.22%) + f99.99( 69.37%) + 330. (0.00002) RY (14) C 9 s( 51.62%)p 0.52( 26.70%)d 0.38( 19.41%) + f 0.04( 2.26%) + 331. (0.00002) RY (15) C 9 s( 0.00%)p 1.00( 4.33%)d20.67( 89.52%) + f 1.42( 6.15%) + 332. (0.00001) RY (16) C 9 s( 0.87%)p16.29( 14.20%)d55.79( 48.64%) + f41.61( 36.28%) + 333. (0.00001) RY (17) C 9 s( 5.43%)p 1.06( 5.76%)d14.56( 79.10%) + f 1.79( 9.71%) + 334. (0.00001) RY (18) C 9 s( 10.56%)p 0.61( 6.47%)d 6.24( 65.93%) + f 1.61( 17.04%) + 335. (0.00000) RY (19) C 9 s( 3.06%)p 0.66( 2.00%)d27.00( 82.48%) + f 4.08( 12.47%) + 336. (0.00000) RY (20) C 9 s( 4.39%)p 1.39( 6.10%)d 2.96( 12.99%) + f17.44( 76.52%) + 337. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 53.83%)d 0.28( 15.10%) + f 0.58( 31.07%) + 338. (0.00000) RY (22) C 9 s( 0.00%)p 1.00( 28.16%)d 0.23( 6.54%) + f 2.32( 65.30%) + 339. (0.00000) RY (23) C 9 s( 1.76%)p 0.99( 1.75%)d 8.86( 15.61%) + f45.90( 80.89%) + 340. (0.00000) RY (24) C 9 s( 0.00%)p 1.00( 9.90%)d 1.54( 15.25%) + f 7.56( 74.85%) + 341. (0.00000) RY (25) C 9 s( 0.00%)p 1.00( 0.28%)d18.24( 5.06%) + f99.99( 94.66%) + 342. (0.00000) RY (26) C 9 s( 94.67%)p 0.00( 0.06%)d 0.02( 2.14%) + f 0.03( 3.14%) + 343. (0.00534) RY ( 1) C 10 s( 1.08%)p83.72( 90.13%)d 7.79( 8.38%) + f 0.38( 0.41%) + 0.0000 0.0062 0.0802 -0.0655 0.0015 + -0.0022 -0.6610 -0.0368 0.0293 -0.6797 + -0.0077 0.0000 0.0000 0.0000 -0.1038 + -0.1742 0.0000 0.0000 0.0000 0.0000 + -0.0505 0.1922 -0.0510 -0.0249 0.0000 + 0.0278 0.0184 0.0000 0.0000 -0.0387 + 0.0391 + 344. (0.00223) RY ( 2) C 10 s( 4.20%)p21.11( 88.67%)d 1.12( 4.69%) + f 0.58( 2.44%) + 0.0000 0.0079 0.2043 -0.0140 -0.0029 + 0.0238 0.7076 -0.0560 0.0061 -0.6159 + 0.0540 0.0000 0.0000 0.0000 0.0177 + -0.1820 0.0000 0.0000 0.0000 0.0000 + 0.0051 0.0691 0.0864 0.0354 0.0000 + 0.0001 0.0228 0.0000 0.0000 0.0691 + -0.1382 + 345. (0.00164) RY ( 3) C 10 s( 0.00%)p 1.00( 88.17%)d 0.12( 10.87%) + f 0.01( 0.96%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0099 0.9170 0.2019 0.0000 + 0.0000 0.1485 -0.2002 -0.2082 0.0568 + 0.0000 0.0000 0.0000 0.0000 -0.0296 + 0.0000 0.0000 0.0624 -0.0693 0.0000 + 0.0000 + 346. (0.00074) RY ( 4) C 10 s( 70.58%)p 0.15( 10.67%)d 0.21( 15.07%) + f 0.05( 3.68%) + 0.0000 -0.0005 0.8284 -0.1398 -0.0083 + -0.0007 -0.0148 -0.2125 0.0032 0.2446 + -0.0388 0.0000 0.0000 0.0000 -0.2795 + 0.0207 0.0000 0.0000 0.0000 0.0000 + 0.1342 0.2322 0.0082 -0.0138 0.0000 + 0.0400 -0.0120 0.0000 0.0000 -0.0369 + 0.1834 + 347. (0.00039) RY ( 5) C 10 s( 0.58%)p91.17( 53.22%)d77.90( 45.48%) + f 1.22( 0.71%) + 0.0000 -0.0106 -0.0331 0.0583 0.0352 + 0.0203 0.0340 -0.7225 -0.0029 -0.0378 + -0.0849 0.0000 0.0000 0.0000 0.1015 + 0.2515 0.0000 0.0000 0.0000 0.0000 + -0.5632 -0.0619 -0.2186 -0.1112 0.0000 + 0.0388 -0.0740 0.0000 0.0000 -0.0116 + -0.0039 + 348. (0.00033) RY ( 6) C 10 s( 0.00%)p 1.00( 1.81%)d53.25( 96.23%) + f 1.08( 1.96%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0029 -0.1343 -0.0053 0.0000 + 0.0000 0.7028 -0.4145 0.3613 0.4075 + 0.0000 0.0000 0.0000 0.0000 0.0359 + 0.0000 0.0000 -0.1332 0.0236 0.0000 + 0.0000 + 349. (0.00021) RY ( 7) C 10 s( 6.20%)p 2.36( 14.64%)d12.45( 77.14%) + f 0.33( 2.03%) + 0.0000 0.0006 0.0458 0.2425 -0.0325 + -0.0393 -0.0825 -0.3261 0.0121 -0.0697 + 0.1634 0.0000 0.0000 0.0000 0.5450 + 0.2282 0.0000 0.0000 0.0000 0.0000 + 0.6306 0.1339 -0.0715 -0.0404 0.0000 + -0.0592 0.0067 0.0000 0.0000 -0.0713 + -0.1078 + 350. (0.00009) RY ( 8) C 10 s( 0.00%)p 1.00( 10.28%)d 8.39( 86.26%) + f 0.34( 3.46%) + 351. (0.00009) RY ( 9) C 10 s( 11.36%)p 4.24( 48.12%)d 3.08( 35.03%) + f 0.48( 5.49%) + 352. (0.00004) RY (10) C 10 s( 10.79%)p 0.70( 7.52%)d 4.88( 52.63%) + f 2.69( 29.06%) + 353. (0.00004) RY (11) C 10 s( 0.00%)p 1.00( 1.32%)d68.67( 90.97%) + f 5.82( 7.71%) + 354. (0.00003) RY (12) C 10 s( 7.31%)p 1.79( 13.07%)d 3.93( 28.74%) + f 6.96( 50.88%) + 355. (0.00001) RY (13) C 10 s( 0.60%)p20.47( 12.19%)d44.99( 26.80%) + f99.99( 60.42%) + 356. (0.00001) RY (14) C 10 s( 14.59%)p 2.41( 35.21%)d 1.18( 17.18%) + f 2.26( 33.02%) + 357. (0.00001) RY (15) C 10 s( 4.01%)p 3.10( 12.44%)d17.06( 68.37%) + f 3.79( 15.18%) + 358. (0.00000) RY (16) C 10 s( 0.00%)p 1.00( 5.63%)d 1.21( 6.82%) + f15.54( 87.54%) + 359. (0.00000) RY (17) C 10 s( 52.28%)p 0.09( 4.90%)d 0.68( 35.49%) + f 0.14( 7.33%) + 360. (0.00000) RY (18) C 10 s( 4.03%)p 0.98( 3.95%)d22.11( 89.20%) + f 0.70( 2.82%) + 361. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 1.03%)d66.46( 68.41%) + f29.68( 30.56%) + 362. (0.00000) RY (20) C 10 s( 50.52%)p 0.01( 0.73%)d 0.07( 3.28%) + f 0.90( 45.47%) + 363. (0.00000) RY (21) C 10 s( 12.51%)p 0.07( 0.86%)d 6.20( 77.64%) + f 0.72( 8.98%) + 364. (0.00000) RY (22) C 10 s( 0.00%)p 1.00( 6.59%)d 3.27( 21.53%) + f10.92( 71.88%) + 365. (0.00000) RY (23) C 10 s( 11.87%)p 0.33( 3.90%)d 0.81( 9.60%) + f 6.29( 74.63%) + 366. (0.00000) RY (24) C 10 s( 37.66%)p 0.00( 0.17%)d 0.13( 4.88%) + f 1.52( 57.29%) + 367. (0.00000) RY (25) C 10 s( 0.00%)p 1.00( 19.78%)d 0.63( 12.40%) + f 3.43( 67.83%) + 368. (0.00000) RY (26) C 10 s( 0.00%)p 1.00( 65.48%)d 0.10( 6.46%) + f 0.43( 28.06%) + 369. (0.00497) RY ( 1) C 11 s( 3.56%)p25.47( 90.78%)d 1.56( 5.56%) + f 0.03( 0.10%) + 0.0000 0.0111 0.1587 -0.1010 0.0114 + -0.0256 0.9340 0.1065 -0.0065 0.1494 + 0.0326 0.0000 0.0000 0.0000 0.0202 + -0.0861 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.2091 0.0623 0.0130 0.0000 + -0.0198 -0.0080 0.0000 0.0000 0.0217 + 0.0092 + 370. (0.00405) RY ( 2) C 11 s( 0.05%)p99.99( 92.34%)d99.99( 7.07%) + f11.62( 0.54%) + 0.0000 0.0007 -0.0103 0.0190 0.0003 + -0.0108 -0.1460 -0.0122 0.0447 0.9485 + 0.0125 0.0000 0.0000 0.0000 -0.2365 + -0.0757 0.0000 0.0000 0.0000 0.0000 + 0.0944 -0.0113 -0.0011 0.0013 0.0000 + -0.0091 0.0316 0.0000 0.0000 -0.0321 + 0.0576 + 371. (0.00250) RY ( 3) C 11 s( 0.00%)p 1.00( 58.78%)d 0.70( 40.90%) + f 0.01( 0.31%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0018 0.7605 0.0975 0.0000 + 0.0000 -0.6339 -0.0255 -0.0746 0.0305 + 0.0000 0.0000 0.0000 0.0000 -0.0519 + 0.0000 0.0000 0.0207 0.0033 0.0000 + 0.0000 + 372. (0.00050) RY ( 4) C 11 s( 69.27%)p 0.03( 2.08%)d 0.39( 27.09%) + f 0.02( 1.56%) + 0.0000 0.0134 0.6670 -0.4971 -0.0213 + 0.0044 -0.0998 0.0192 0.0075 -0.0722 + -0.0723 0.0000 0.0002 -0.0001 -0.3712 + 0.0152 0.0003 0.0003 -0.0018 -0.0016 + -0.2662 -0.2288 0.0928 -0.0312 0.0000 + 0.0274 -0.0158 -0.0001 0.0002 -0.0383 + 0.1146 + 373. (0.00050) RY ( 5) C 11 s( 0.00%)p 1.00( 0.56%)d99.99( 98.59%) + f 1.50( 0.85%) + 0.0000 0.0000 0.0016 -0.0012 -0.0001 + 0.0000 -0.0002 0.0000 0.0000 -0.0002 + -0.0002 0.0079 -0.0685 0.0297 -0.0009 + 0.0000 -0.1257 -0.1057 0.7159 0.6681 + -0.0007 -0.0006 0.0002 -0.0001 0.0076 + 0.0001 0.0000 0.0261 -0.0880 -0.0001 + 0.0003 + 374. (0.00044) RY ( 6) C 11 s( 5.62%)p 1.44( 8.10%)d14.64( 82.21%) + f 0.72( 4.07%) + 0.0000 0.0039 0.1956 -0.1338 -0.0023 + 0.0000 -0.0961 -0.0840 -0.0139 0.2308 + 0.1063 0.0000 0.0000 0.0000 0.7827 + -0.0532 0.0000 0.0000 0.0000 0.0000 + -0.4518 -0.0352 0.0310 -0.0185 0.0000 + -0.0455 0.1082 0.0000 0.0000 0.1111 + -0.1208 + 375. (0.00025) RY ( 7) C 11 s( 0.66%)p17.55( 11.62%)d84.17( 55.71%) + f48.36( 32.01%) + 0.0000 0.0055 0.0807 -0.0074 0.0042 + -0.0030 -0.0240 -0.1115 -0.0125 0.0541 + 0.3163 0.0000 0.0000 0.0000 -0.1672 + 0.6711 0.0000 0.0000 0.0000 0.0000 + -0.0455 0.2644 0.0773 -0.0301 0.0000 + -0.0072 -0.1159 0.0000 0.0000 0.3082 + -0.4600 + 376. (0.00020) RY ( 8) C 11 s( 0.00%)p 1.00( 65.91%)d 0.35( 23.12%) + f 0.17( 10.97%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0093 0.2870 0.7594 0.0000 + 0.0000 0.4412 0.1772 0.0597 0.0394 + 0.0000 0.0000 0.0000 0.0000 -0.0363 + 0.0000 0.0000 -0.3065 -0.1203 0.0000 + 0.0000 + 377. (0.00017) RY ( 9) C 11 s( 1.21%)p15.75( 19.09%)d45.22( 54.80%) + f20.54( 24.90%) + 0.0000 -0.0253 0.0852 -0.0429 0.0488 + 0.0409 0.0807 0.4228 0.0058 0.0597 + 0.0192 0.0000 0.0000 0.0000 0.1552 + 0.2594 0.0000 0.0000 0.0000 0.0000 + 0.2330 -0.4355 -0.4103 0.2107 0.0000 + 0.4173 0.0976 0.0000 0.0000 -0.1274 + -0.2216 + 378. (0.00009) RY (10) C 11 s( 17.01%)p 0.67( 11.46%)d 3.05( 51.91%) + f 1.15( 19.61%) + 379. (0.00003) RY (11) C 11 s( 0.44%)p99.99( 65.17%)d 8.79( 3.83%) + f70.20( 30.57%) + 380. (0.00001) RY (12) C 11 s( 15.54%)p 1.14( 17.71%)d 2.93( 45.48%) + f 1.37( 21.28%) + 381. (0.00001) RY (13) C 11 s( 0.00%)p 1.00( 18.56%)d 3.94( 73.20%) + f 0.44( 8.24%) + 382. (0.00001) RY (14) C 11 s( 35.50%)p 0.10( 3.72%)d 1.56( 55.46%) + f 0.15( 5.33%) + 383. (0.00000) RY (15) C 11 s( 4.46%)p 2.79( 12.43%)d11.05( 49.29%) + f 7.58( 33.82%) + 384. (0.00000) RY (16) C 11 s( 0.00%)p 1.00( 28.05%)d 1.36( 38.21%) + f 1.20( 33.74%) + 385. (0.00000) RY (17) C 11 s( 20.45%)p 0.71( 14.44%)d 1.67( 34.22%) + f 1.51( 30.89%) + 386. (0.00000) RY (18) C 11 s( 32.20%)p 0.37( 11.92%)d 1.33( 42.68%) + f 0.41( 13.20%) + 387. (0.00000) RY (19) C 11 s( 77.24%)p 0.00( 0.28%)d 0.23( 17.61%) + f 0.06( 4.86%) + 388. (0.00000) RY (20) C 11 s( 0.00%)p 1.00( 17.77%)d 2.82( 50.08%) + f 1.81( 32.15%) + 389. (0.00000) RY (21) C 11 s( 8.51%)p 2.75( 23.41%)d 2.57( 21.88%) + f 5.43( 46.20%) + 390. (0.00000) RY (22) C 11 s( 0.00%)p 1.00( 8.57%)d 1.93( 16.54%) + f 8.74( 74.89%) + 391. (0.00000) RY (23) C 11 s( 3.12%)p 4.79( 14.97%)d12.81( 40.00%) + f13.42( 41.90%) + 392. (0.00000) RY (24) C 11 s( 5.34%)p 0.19( 1.00%)d 0.87( 4.66%) + f16.66( 89.00%) + 393. (0.00000) RY (25) C 11 s( 0.00%)p 1.00( 0.46%)d93.27( 42.75%) + f99.99( 56.80%) + 394. (0.00000) RY (26) C 11 s( 0.00%)p 1.00( 1.41%)d11.73( 16.59%) + f57.98( 82.00%) + 395. (0.00334) RY ( 1) I 12 s( 0.00%)p 1.00( 28.50%)d 2.15( 61.28%) + f 0.36( 10.22%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0024 0.5253 -0.0951 + 0.0009 0.0000 0.0000 0.0000 0.0000 + 0.7666 0.0543 0.0000 0.1482 0.0134 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.2082 0.0180 0.0000 0.0000 + 0.0000 0.0000 0.2246 -0.0152 0.0885 + -0.0064 0.0000 0.0000 0.0000 0.0000 + 396. (0.00092) RY ( 2) I 12 s( 0.01%)p 1.00( 42.43%)d 1.00( 42.61%) + f 0.35( 14.95%) + 0.0000 -0.0001 0.0076 0.0012 -0.0004 + 0.0000 0.0000 0.0003 0.1278 -0.0098 + -0.0004 0.0000 -0.0047 -0.6372 0.0427 + 0.0038 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.6021 0.0943 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.2302 -0.0393 0.0000 0.0080 + 0.0067 0.0000 0.0000 -0.0168 0.0000 + 0.0995 -0.0053 0.0000 0.0000 0.0000 + 0.0000 0.1974 -0.0068 -0.3165 0.0100 + 397. (0.00029) RY ( 3) I 12 s( 50.68%)p 0.16( 8.22%)d 0.62( 31.37%) + f 0.19( 9.72%) + 0.0000 -0.0062 0.7084 0.0676 0.0209 + -0.0004 0.0000 -0.0416 0.1385 0.2418 + -0.0062 0.0000 -0.0080 0.0436 0.0280 + -0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0716 0.0429 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.2035 0.1287 0.0000 0.4688 + 0.1702 0.0000 0.0000 0.1305 -0.0419 + 0.0323 -0.0105 0.0000 0.0000 0.0000 + 0.0000 0.2284 -0.0391 0.1513 -0.0270 + 398. (0.00014) RY ( 4) I 12 s( 2.45%)p27.08( 66.38%)d10.99( 26.94%) + f 1.73( 4.23%) + 0.0000 -0.0100 0.1375 -0.0741 0.0030 + -0.0013 0.0000 -0.0706 0.7892 -0.0296 + 0.0141 0.0000 -0.0127 0.1851 0.0201 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0407 -0.1174 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.2189 -0.1812 0.0000 -0.4134 + -0.0479 0.0000 0.0000 -0.1861 -0.0204 + -0.0267 -0.0063 0.0000 0.0000 0.0000 + 0.0000 0.0083 0.0671 0.0174 0.0405 + 399. (0.00013) RY ( 5) I 12 s( 0.00%)p 1.00( 0.21%)d99.99( 87.66%) + f56.71( 12.13%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0004 -0.0413 0.0208 + 0.0003 0.0000 0.0000 0.0000 0.0000 + -0.1289 -0.0533 0.0000 0.8119 0.4450 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0023 0.0003 0.0000 0.0000 + 0.0000 0.0000 -0.1272 0.0232 0.3179 + -0.0591 0.0000 0.0000 0.0000 0.0000 + 400. (0.00005) RY ( 6) I 12 s( 0.16%)p99.99( 21.66%)d99.99( 69.56%) + f53.74( 8.61%) + 401. (0.00002) RY ( 7) I 12 s( 26.71%)p 0.20( 5.28%)d 2.39( 63.95%) + f 0.15( 4.06%) + 402. (0.00001) RY ( 8) I 12 s( 1.00%)p50.34( 50.16%)d27.63( 27.53%) + f21.39( 21.31%) + 403. (0.00001) RY ( 9) I 12 s( 0.00%)p 1.00( 6.67%)d 4.59( 30.66%) + f 9.39( 62.67%) + 404. (0.00001) RY (10) I 12 s( 10.43%)p 0.27( 2.84%)d 3.04( 31.71%) + f 5.28( 55.02%) + 405. (0.00001) RY (11) I 12 s( 0.00%)p 0.00( 0.00%)d 1.00( 16.98%) + f 4.89( 83.02%) + 406. (0.00001) RY (12) I 12 s( 0.29%)p 0.05( 0.02%)d65.39( 18.66%) + f99.99( 81.04%) + 407. (0.00001) RY (13) I 12 s( 0.07%)p 3.80( 0.27%)d99.99( 30.75%) + f99.99( 68.91%) + 408. (0.00000) RY (14) I 12 s( 0.00%)p 1.00( 9.49%)d 4.11( 39.03%) + f 5.42( 51.47%) + 409. (0.00000) RY (15) I 12 s( 1.52%)p20.67( 31.35%)d35.50( 53.85%) + f 8.76( 13.28%) + 410. (0.00000) RY (16) I 12 s( 1.18%)p46.48( 54.96%)d17.67( 20.89%) + f19.43( 22.97%) + 411. (0.00000) RY (17) I 12 s( 0.00%)p 1.00( 62.74%)d 0.50( 31.37%) + f 0.09( 5.89%) + 412. (0.00000) RY (18) I 12 s( 0.00%)p 1.00( 57.41%)d 0.28( 16.23%) + f 0.46( 26.36%) + 413. (0.00000) RY (19) I 12 s( 0.00%)p 1.00( 49.80%)d 0.47( 23.28%) + f 0.54( 26.92%) + 414. (0.00000) RY (20) I 12 s( 86.90%)p 0.13( 11.21%)d 0.01( 0.48%) + f 0.02( 1.41%) + 415. (0.00000) RY (21) I 12 s( 81.80%)p 0.06( 4.98%)d 0.04( 3.11%) + f 0.12( 10.11%) + 416. (0.00000) RY (22) I 12 s( 8.53%)p 5.28( 45.06%)d 3.13( 26.71%) + f 2.31( 19.70%) + 417. (0.00000) RY (23) I 12 s( 5.97%)p 4.90( 29.26%)d 7.16( 42.78%) + f 3.68( 21.99%) + 418. (0.00000) RY (24) I 12 s( 19.04%)p 3.68( 70.00%)d 0.35( 6.61%) + f 0.23( 4.34%) + 419. (0.00000) RY (25) I 12 s( 0.00%)p 1.00( 27.70%)d 1.57( 43.48%) + f 1.04( 28.83%) + 420. (0.00000) RY (26) I 12 s( 5.38%)p 0.69( 3.74%)d 5.51( 29.63%) + f11.38( 61.25%) + 421. (0.00000) RY (27) I 12 s( 15.46%)p 2.05( 31.66%)d 0.78( 12.13%) + f 2.64( 40.75%) + 422. (0.00000) RY (28) I 12 s( 0.00%)p 1.00( 1.25%)d 5.31( 6.61%) + f73.96( 92.14%) + 423. (0.00000) RY (29) I 12 s( 0.00%)p 1.00( 3.40%)d 0.01( 0.03%) + f28.44( 96.58%) + 424. (0.00000) RY (30) I 12 s( 4.55%)p 2.93( 13.34%)d 3.58( 16.30%) + f14.45( 65.80%) + 425. (0.00000) RY (31) I 12 s( 0.64%)p41.73( 26.52%)d12.82( 8.15%) + f99.99( 64.69%) + 426. (0.00000) RY (32) I 12 s( 0.51%)p 6.20( 3.14%)d 1.12( 0.57%) + f99.99( 95.78%) + 427. (0.00000) RY (33) I 12 s( 11.50%)p 5.95( 68.46%)d 1.08( 12.36%) + f 0.67( 7.69%) + 428. (0.00000) RY (34) I 12 s( 0.00%)p 1.00( 30.84%)d 1.25( 38.63%) + f 0.99( 30.53%) + 429. (0.00000) RY (35) I 12 s( 0.00%)p 1.00( 22.00%)d 0.22( 4.77%) + f 3.33( 73.24%) + 430. (0.00000) RY (36) I 12 s( 56.18%)p 0.05( 2.60%)d 0.29( 16.34%) + f 0.44( 24.89%) + 431. (0.00000) RY (37) I 12 s( 8.85%)p 0.77( 6.86%)d 0.77( 6.84%) + f 8.75( 77.45%) + 432. (0.00529) RY ( 1) C 13 s( 0.79%)p99.99( 91.22%)d 9.94( 7.83%) + f 0.22( 0.17%) + 0.0000 0.0053 0.0690 -0.0556 0.0005 + 0.0124 -0.8259 -0.0159 -0.0282 0.4782 + 0.0100 0.0000 0.0000 0.0000 0.0301 + 0.2635 0.0000 0.0000 0.0000 0.0000 + -0.0780 0.0096 -0.0378 -0.0174 0.0000 + 0.0258 -0.0162 0.0000 0.0000 0.0045 + -0.0275 + 433. (0.00188) RY ( 2) C 13 s( 0.29%)p99.99( 93.16%)d11.59( 3.37%) + f10.91( 3.18%) + 0.0000 0.0103 0.0520 -0.0087 -0.0050 + 0.0304 0.5046 -0.0738 0.0154 0.8153 + -0.0755 0.0000 0.0000 0.0000 -0.0121 + 0.1207 0.0000 0.0000 0.0000 0.0000 + 0.0036 -0.1065 0.0776 0.0410 0.0000 + 0.0039 -0.0199 0.0000 0.0000 -0.0978 + 0.1476 + 434. (0.00161) RY ( 3) C 13 s( 0.00%)p 1.00( 88.34%)d 0.12( 10.70%) + f 0.01( 0.95%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0136 0.9250 -0.1662 0.0000 + 0.0000 -0.0292 -0.1766 0.2628 -0.0772 + 0.0000 0.0000 0.0000 0.0000 -0.0239 + 0.0000 0.0000 0.0015 0.0946 0.0000 + 0.0000 + 435. (0.00065) RY ( 4) C 13 s( 68.35%)p 0.15( 10.43%)d 0.22( 15.10%) + f 0.09( 6.12%) + 0.0000 0.0008 0.8172 -0.1251 -0.0027 + 0.0185 0.1054 -0.2923 0.0047 -0.0843 + 0.0164 0.0000 0.0000 0.0000 0.1615 + 0.0899 0.0000 0.0000 0.0000 0.0000 + -0.2965 0.1698 0.0098 -0.0016 0.0000 + 0.0833 0.0546 0.0000 0.0000 0.1702 + -0.1495 + 436. (0.00040) RY ( 5) C 13 s( 4.92%)p 8.62( 42.46%)d10.37( 51.06%) + f 0.32( 1.55%) + 0.0000 0.0118 0.2170 -0.0355 -0.0272 + -0.0109 0.0405 0.6077 -0.0076 -0.0665 + 0.2215 0.0000 0.0000 0.0000 0.4734 + 0.2975 -0.0001 0.0000 0.0000 0.0000 + 0.2831 -0.1423 0.2742 0.1498 0.0000 + -0.0224 -0.1041 0.0000 0.0000 0.0119 + 0.0636 + 437. (0.00040) RY ( 6) C 13 s( 0.00%)p 1.00( 1.01%)d96.97( 97.76%) + f 1.22( 1.23%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0126 -0.0256 0.0963 0.0000 + 0.0000 0.8348 -0.2023 0.0017 -0.4896 + 0.0000 0.0000 0.0000 0.0000 0.0244 + 0.0000 0.0000 -0.0442 -0.0990 0.0000 + 0.0000 + 438. (0.00013) RY ( 7) C 13 s( 1.11%)p24.40( 27.08%)d60.40( 67.02%) + f 4.32( 4.79%) + 0.0000 -0.0059 -0.0269 -0.0717 0.0721 + 0.0245 0.0395 0.3011 0.0141 -0.0212 + 0.4211 0.0000 0.0000 0.0000 -0.3196 + 0.0294 0.0000 0.0000 0.0000 0.0000 + -0.6825 -0.3179 0.0039 0.0206 0.0000 + -0.0963 0.0081 0.0000 0.0000 0.1157 + 0.1587 + 439. (0.00009) RY ( 8) C 13 s( 0.00%)p 1.00( 9.94%)d 8.51( 84.56%) + f 0.55( 5.50%) + 440. (0.00006) RY ( 9) C 13 s( 5.70%)p 5.47( 31.21%)d 4.54( 25.91%) + f 6.52( 37.17%) + 441. (0.00004) RY (10) C 13 s( 10.04%)p 1.52( 15.24%)d 4.56( 45.74%) + f 2.89( 28.97%) + 442. (0.00001) RY (11) C 13 s( 16.11%)p 0.37( 5.92%)d 2.54( 40.89%) + f 2.30( 37.08%) + 443. (0.00001) RY (12) C 13 s( 7.17%)p 0.22( 1.56%)d12.38( 88.78%) + f 0.35( 2.49%) + 444. (0.00000) RY (13) C 13 s( 62.16%)p 0.05( 2.91%)d 0.36( 22.67%) + f 0.20( 12.26%) + 445. (0.00000) RY (14) C 13 s( 13.24%)p 1.07( 14.21%)d 3.49( 46.14%) + f 2.00( 26.42%) + 446. (0.00000) RY (15) C 13 s( 0.00%)p 1.00( 14.00%)d 5.52( 77.19%) + f 0.63( 8.81%) + 447. (0.00000) RY (16) C 13 s( 7.86%)p 6.93( 54.49%)d 2.39( 18.82%) + f 2.40( 18.83%) + 448. (0.00000) RY (17) C 13 s( 0.00%)p 1.00( 43.96%)d 0.52( 22.72%) + f 0.76( 33.32%) + 449. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 9.09%)d 3.17( 28.87%) + f 6.82( 62.03%) + 450. (0.00000) RY (19) C 13 s( 1.69%)p 1.81( 3.07%)d15.41( 26.07%) + f40.89( 69.17%) + 451. (0.00000) RY (20) C 13 s( 0.00%)p 1.00( 3.40%)d 9.71( 33.01%) + f18.71( 63.59%) + 452. (0.00000) RY (21) C 13 s( 12.89%)p 0.18( 2.28%)d 3.30( 42.51%) + f 3.28( 42.31%) + 453. (0.00000) RY (22) C 13 s( 0.77%)p 3.23( 2.48%)d70.78( 54.33%) + f55.27( 42.42%) + 454. (0.00000) RY (23) C 13 s( 21.71%)p 0.10( 2.23%)d 1.75( 38.05%) + f 1.75( 38.00%) + 455. (0.00000) RY (24) C 13 s( 0.00%)p 1.00( 5.82%)d 5.31( 30.85%) + f10.89( 63.33%) + 456. (0.00000) RY (25) C 13 s( 0.00%)p 1.00( 24.53%)d 0.58( 14.29%) + f 2.49( 61.17%) + 457. (0.00000) RY (26) C 13 s( 65.35%)p 0.01( 0.43%)d 0.08( 5.32%) + f 0.44( 28.91%) + 458. (0.00386) RY ( 1) C 14 s( 2.04%)p43.01( 87.87%)d 4.82( 9.84%) + f 0.12( 0.25%) + 0.0000 -0.0057 0.1343 0.0486 0.0018 + 0.0125 -0.2464 -0.0289 0.0174 -0.9031 + 0.0339 0.0000 0.0000 0.0000 -0.0047 + 0.2061 0.0000 0.0000 0.0000 0.0000 + -0.0146 -0.2349 -0.0143 -0.0187 0.0000 + 0.0083 0.0399 0.0000 0.0000 0.0057 + -0.0278 + 459. (0.00146) RY ( 2) C 14 s( 7.55%)p11.70( 88.36%)d 0.46( 3.49%) + f 0.08( 0.60%) + 0.0000 -0.0010 0.2743 0.0153 0.0034 + 0.0222 0.8923 -0.1477 -0.0154 -0.2289 + 0.1118 0.0000 0.0000 0.0000 -0.1006 + -0.1041 0.0000 0.0000 0.0000 0.0000 + -0.0889 0.0556 0.0468 0.0277 0.0000 + 0.0202 -0.0177 0.0000 0.0000 0.0353 + -0.0636 + 460. (0.00115) RY ( 3) C 14 s( 0.00%)p 1.00( 91.95%)d 0.07( 6.83%) + f 0.01( 1.22%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0110 0.9237 0.2571 0.0000 + 0.0000 0.1012 0.0424 0.2301 0.0579 + 0.0000 0.0000 0.0000 0.0000 -0.0497 + 0.0000 0.0000 0.0540 -0.0825 0.0000 + 0.0000 + 461. (0.00059) RY ( 4) C 14 s( 77.48%)p 0.12( 9.34%)d 0.16( 12.23%) + f 0.01( 0.96%) + 0.0000 0.0052 0.8658 -0.1585 -0.0095 + -0.0160 -0.2447 0.1130 -0.0032 0.1060 + 0.0961 0.0000 0.0000 0.0000 -0.1041 + -0.0487 0.0000 0.0000 0.0000 0.0000 + 0.2045 0.2581 0.0054 -0.0248 0.0000 + -0.0454 -0.0086 0.0000 0.0000 0.0860 + -0.0049 + 462. (0.00037) RY ( 5) C 14 s( 0.00%)p 1.00( 0.06%)d99.99( 99.08%) + f13.23( 0.86%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0081 -0.0035 -0.0239 0.0000 + 0.0000 0.8148 -0.4786 -0.2657 0.1648 + 0.0000 0.0000 0.0000 0.0000 0.0091 + 0.0000 0.0000 0.0734 0.0556 0.0000 + 0.0000 + 463. (0.00025) RY ( 6) C 14 s( 1.18%)p 6.24( 7.37%)d55.61( 65.75%) + f21.73( 25.70%) + 0.0000 -0.0004 0.1065 0.0218 0.0007 + -0.0056 -0.1106 -0.2478 0.0045 0.0024 + 0.0051 0.0000 0.0000 0.0000 -0.2092 + -0.6598 0.0000 0.0000 0.0000 0.0000 + -0.0101 -0.4223 0.0040 0.0016 0.0000 + 0.0704 0.0049 0.0000 0.0000 -0.3061 + 0.3978 + 464. (0.00013) RY ( 7) C 14 s( 2.03%)p20.12( 40.76%)d25.32( 51.30%) + f 2.92( 5.91%) + 0.0000 -0.0033 0.1378 -0.0287 -0.0210 + -0.0115 -0.0505 -0.1119 0.0006 0.2102 + 0.5901 0.0000 0.0000 0.0000 0.1387 + 0.2472 0.0000 0.0000 0.0000 0.0000 + -0.5345 -0.3001 -0.2045 -0.1227 0.0000 + 0.0471 0.1430 0.0000 0.0000 0.1436 + 0.1257 + 465. (0.00012) RY ( 8) C 14 s( 0.00%)p 1.00( 8.47%)d10.11( 85.66%) + f 0.69( 5.87%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0144 -0.2777 0.0861 0.0000 + 0.0000 0.2780 0.2708 0.7107 0.4481 + 0.0000 0.0000 0.0000 0.0000 0.0831 + 0.0000 0.0000 0.2255 0.0313 0.0000 + 0.0000 + 466. (0.00008) RY ( 9) C 14 s( 0.96%)p87.60( 83.97%)d 6.44( 6.17%) + f 9.29( 8.90%) + 467. (0.00003) RY (10) C 14 s( 13.89%)p 0.54( 7.48%)d 5.03( 69.82%) + f 0.63( 8.81%) + 468. (0.00002) RY (11) C 14 s( 5.13%)p 0.44( 2.24%)d11.83( 60.75%) + f 6.21( 31.88%) + 469. (0.00002) RY (12) C 14 s( 62.06%)p 0.22( 13.59%)d 0.36( 22.51%) + f 0.03( 1.84%) + 470. (0.00001) RY (13) C 14 s( 6.19%)p 4.24( 26.22%)d10.14( 62.74%) + f 0.79( 4.86%) + 471. (0.00001) RY (14) C 14 s( 1.44%)p 9.67( 13.91%)d34.87( 50.13%) + f24.02( 34.53%) + 472. (0.00001) RY (15) C 14 s( 0.00%)p 1.00( 2.18%)d41.33( 89.96%) + f 3.61( 7.86%) + 473. (0.00000) RY (16) C 14 s( 14.92%)p 0.95( 14.23%)d 3.10( 46.30%) + f 1.65( 24.55%) + 474. (0.00000) RY (17) C 14 s( 0.00%)p 1.00( 68.64%)d 0.14( 9.56%) + f 0.32( 21.80%) + 475. (0.00000) RY (18) C 14 s( 0.00%)p 1.00( 0.51%)d48.95( 24.95%) + f99.99( 74.54%) + 476. (0.00000) RY (19) C 14 s( 88.40%)p 0.01( 0.82%)d 0.03( 2.68%) + f 0.09( 8.10%) + 477. (0.00000) RY (20) C 14 s( 2.06%)p 1.18( 2.44%)d40.21( 82.79%) + f 6.18( 12.72%) + 478. (0.00000) RY (21) C 14 s( 0.00%)p 1.00( 2.07%)d19.47( 40.25%) + f27.91( 57.68%) + 479. (0.00000) RY (22) C 14 s( 1.24%)p 0.06( 0.08%)d10.31( 12.79%) + f69.23( 85.89%) + 480. (0.00000) RY (23) C 14 s( 8.60%)p 0.03( 0.27%)d 1.08( 9.25%) + f 9.52( 81.88%) + 481. (0.00000) RY (24) C 14 s( 0.00%)p 1.00( 11.89%)d 1.09( 12.96%) + f 6.32( 75.15%) + 482. (0.00000) RY (25) C 14 s( 4.98%)p 0.27( 1.36%)d 6.26( 31.15%) + f12.56( 62.51%) + 483. (0.00000) RY (26) C 14 s( 0.00%)p 1.00( 14.30%)d 2.15( 30.73%) + f 3.84( 54.97%) + 484. (0.00508) RY ( 1) C 15 s( 2.39%)p37.94( 90.80%)d 2.79( 6.67%) + f 0.06( 0.14%) + 0.0000 -0.0094 0.1404 0.0639 0.0059 + 0.0087 -0.8179 -0.0502 -0.0063 -0.4862 + -0.0100 0.0000 0.0000 0.0000 -0.0027 + -0.0499 0.0000 0.0000 0.0000 0.0000 + -0.0048 0.2515 -0.0252 -0.0157 0.0000 + 0.0235 0.0239 0.0000 0.0000 -0.0055 + 0.0149 + 485. (0.00332) RY ( 2) C 15 s( 1.82%)p48.65( 88.66%)d 5.11( 9.31%) + f 0.11( 0.20%) + 0.0000 -0.0141 0.1289 0.0376 0.0012 + -0.0153 0.4906 -0.0752 -0.0001 -0.7966 + 0.0735 0.0000 0.0000 0.0000 0.0078 + -0.2859 0.0000 0.0000 0.0000 0.0000 + 0.0130 -0.0989 -0.0322 -0.0189 0.0000 + -0.0341 0.0248 0.0000 0.0000 -0.0147 + 0.0066 + 486. (0.00149) RY ( 3) C 15 s( 0.00%)p 1.00( 95.58%)d 0.04( 4.14%) + f 0.00( 0.28%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0005 0.9556 0.2063 0.0000 + 0.0000 -0.0573 0.1661 0.1024 0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0466 + 0.0000 0.0000 -0.0256 0.0004 0.0000 + 0.0000 + 487. (0.00058) RY ( 4) C 15 s( 79.89%)p 0.20( 15.98%)d 0.03( 2.75%) + f 0.02( 1.37%) + 0.0000 0.0060 0.8902 -0.0799 -0.0119 + -0.0019 0.0342 0.0029 0.0191 0.1695 + -0.3599 0.0000 0.0000 0.0000 0.0592 + -0.0870 0.0000 0.0000 0.0000 0.0000 + -0.1002 -0.0709 0.0374 0.0012 0.0000 + -0.0461 0.0371 0.0000 0.0000 -0.0226 + 0.0983 + 488. (0.00047) RY ( 5) C 15 s( 0.00%)p 1.00( 1.85%)d50.56( 93.68%) + f 2.41( 4.47%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0007 0.0922 0.1002 0.0000 + 0.0000 0.8459 -0.1289 -0.4278 0.1470 + 0.0000 0.0000 0.0000 0.0000 -0.0047 + 0.0000 0.0000 -0.1823 -0.1069 0.0000 + 0.0000 + 489. (0.00039) RY ( 6) C 15 s( 0.00%)p 1.00( 0.41%)d99.99( 98.12%) + f 3.55( 1.47%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0158 -0.0608 -0.0137 0.0000 + 0.0000 0.4546 0.0350 0.7730 -0.4192 + 0.0000 0.0000 0.0000 0.0000 0.0168 + 0.0000 0.0000 -0.1183 0.0208 0.0000 + 0.0000 + 490. (0.00036) RY ( 7) C 15 s( 5.76%)p 4.22( 24.29%)d11.43( 65.87%) + f 0.71( 4.07%) + 0.0000 -0.0019 -0.0639 0.2313 0.0045 + -0.0032 0.1973 0.2207 0.0021 -0.0017 + -0.3941 0.0000 0.0000 0.0000 0.2291 + 0.0212 0.0000 0.0000 0.0000 0.0000 + 0.4497 0.6116 -0.1377 -0.1030 0.0000 + 0.1298 0.0731 0.0000 0.0000 -0.0955 + 0.0969 + 491. (0.00027) RY ( 8) C 15 s( 4.49%)p 2.24( 10.06%)d17.37( 78.06%) + f 1.64( 7.39%) + 0.0000 -0.0020 -0.1159 0.1754 -0.0269 + -0.0010 -0.0640 -0.1573 -0.0026 0.2155 + -0.1591 0.0000 0.0000 0.0000 -0.5022 + -0.7002 0.0000 0.0000 0.0000 0.0000 + 0.0351 0.0186 -0.1806 -0.0629 0.0000 + -0.0912 0.1792 0.0000 0.0000 -0.1622 + -0.0846 + 492. (0.00015) RY ( 9) C 15 s( 15.47%)p 2.76( 42.73%)d 1.27( 19.59%) + f 1.44( 22.21%) + 0.0000 -0.0038 0.2396 0.3119 -0.0021 + -0.0079 0.1075 -0.5992 -0.0010 0.0636 + 0.2294 0.0000 0.0000 0.0000 -0.1432 + 0.2903 0.0000 0.0000 0.0000 0.0000 + 0.1370 0.2218 -0.0921 -0.1212 0.0000 + 0.0518 -0.0673 0.0000 0.0000 0.0930 + -0.4541 + 493. (0.00012) RY (10) C 15 s( 5.78%)p 2.20( 12.71%)d 3.11( 17.97%) + f10.99( 63.55%) + 0.0000 0.0058 0.0934 0.2194 -0.0307 + 0.0098 0.0786 -0.0299 0.0032 0.0326 + 0.3447 0.0000 0.0000 0.0000 -0.1733 + 0.1738 0.0000 0.0000 0.0000 0.0000 + -0.2774 0.1891 -0.0398 -0.0715 0.0000 + 0.0515 0.0007 0.0000 0.0000 -0.6012 + 0.5209 + 494. (0.00009) RY (11) C 15 s( 38.31%)p 0.74( 28.29%)d 0.47( 17.99%) + f 0.40( 15.41%) + 495. (0.00008) RY (12) C 15 s( 0.00%)p 1.00( 5.61%)d14.43( 80.94%) + f 2.40( 13.46%) + 496. (0.00005) RY (13) C 15 s( 19.31%)p 2.30( 44.46%)d 1.55( 29.97%) + f 0.32( 6.26%) + 497. (0.00002) RY (14) C 15 s( 4.99%)p 1.36( 6.77%)d12.14( 60.66%) + f 5.52( 27.58%) + 498. (0.00002) RY (15) C 15 s( 0.00%)p 1.00( 6.55%)d11.54( 75.54%) + f 2.74( 17.91%) + 499. (0.00001) RY (16) C 15 s( 4.47%)p 2.90( 12.94%)d17.28( 77.23%) + f 1.20( 5.36%) + 500. (0.00001) RY (17) C 15 s( 8.99%)p 1.62( 14.57%)d 8.48( 76.21%) + f 0.03( 0.24%) + 501. (0.00001) RY (18) C 15 s( 8.88%)p 0.58( 5.15%)d 2.61( 23.20%) + f 7.07( 62.77%) + 502. (0.00000) RY (19) C 15 s( 9.13%)p 0.15( 1.34%)d 3.21( 29.33%) + f 6.60( 60.20%) + 503. (0.00000) RY (20) C 15 s( 0.00%)p 1.00( 2.51%)d10.34( 26.00%) + f28.43( 71.48%) + 504. (0.00000) RY (21) C 15 s( 0.00%)p 1.00( 59.78%)d 0.05( 3.18%) + f 0.62( 37.04%) + 505. (0.00000) RY (22) C 15 s( 0.00%)p 1.00( 25.89%)d 0.10( 2.51%) + f 2.76( 71.59%) + 506. (0.00000) RY (23) C 15 s( 20.04%)p 0.02( 0.39%)d 2.13( 42.69%) + f 1.84( 36.89%) + 507. (0.00000) RY (24) C 15 s( 5.17%)p 0.07( 0.36%)d 7.44( 38.42%) + f10.85( 56.06%) + 508. (0.00000) RY (25) C 15 s( 0.00%)p 1.00( 1.89%)d 8.38( 15.87%) + f43.41( 82.23%) + 509. (0.00000) RY (26) C 15 s( 65.28%)p 0.01( 0.74%)d 0.06( 3.83%) + f 0.46( 30.15%) + 510. (0.00054) RY ( 1) H 16 s( 99.35%)p 0.01( 0.65%) + 0.0008 0.9967 0.0033 -0.0709 0.0384 + 0.0000 + 511. (0.00012) RY ( 2) H 16 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 512. (0.00010) RY ( 3) H 16 s( 97.03%)p 0.03( 2.97%) + 513. (0.00007) RY ( 4) H 16 s( 1.70%)p57.96( 98.30%) + 514. (0.00001) RY ( 5) H 16 s( 2.01%)p48.85( 97.99%) + 515. (0.00047) RY ( 1) H 17 s( 99.46%)p 0.01( 0.54%) + 0.0003 0.9973 0.0037 -0.0447 -0.0582 + 0.0000 + 516. (0.00012) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 517. (0.00010) RY ( 3) H 17 s( 98.74%)p 0.01( 1.26%) + -0.0025 -0.0085 0.9936 0.0325 -0.1076 + 0.0000 + 518. (0.00006) RY ( 4) H 17 s( 0.33%)p99.99( 99.67%) + 519. (0.00001) RY ( 5) H 17 s( 1.55%)p63.45( 98.45%) + 520. (0.00074) RY ( 1) H 18 s( 99.63%)p 0.00( 0.37%) + 0.0013 0.9982 0.0021 -0.0591 0.0135 + 0.0000 + 521. (0.00012) RY ( 2) H 18 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 522. (0.00010) RY ( 3) H 18 s( 86.03%)p 0.16( 13.97%) + -0.0032 0.0109 0.9275 0.2743 0.2539 + 0.0000 + 523. (0.00007) RY ( 4) H 18 s( 11.65%)p 7.58( 88.35%) + 524. (0.00001) RY ( 5) H 18 s( 2.76%)p35.17( 97.24%) + 525. (0.00053) RY ( 1) H 19 s( 96.77%)p 0.03( 3.23%) + -0.0006 0.9837 0.0035 -0.0010 -0.0698 + -0.1656 + 526. (0.00013) RY ( 2) H 19 s( 0.01%)p 1.00( 99.99%) + 0.0000 -0.0001 0.0072 -0.9999 0.0147 + -0.0005 + 527. (0.00007) RY ( 3) H 19 s( 26.92%)p 2.71( 73.08%) + 528. (0.00002) RY ( 4) H 19 s( 32.47%)p 2.08( 67.53%) + 529. (0.00001) RY ( 5) H 19 s( 43.92%)p 1.28( 56.08%) + 530. (0.00053) RY ( 1) H 20 s( 96.77%)p 0.03( 3.23%) + -0.0006 0.9837 0.0035 -0.0010 -0.0697 + 0.1656 + 531. (0.00013) RY ( 2) H 20 s( 0.01%)p 1.00( 99.99%) + 0.0000 -0.0001 0.0072 -0.9999 0.0147 + 0.0005 + 532. (0.00007) RY ( 3) H 20 s( 26.92%)p 2.71( 73.08%) + 533. (0.00002) RY ( 4) H 20 s( 32.48%)p 2.08( 67.52%) + 534. (0.00001) RY ( 5) H 20 s( 43.92%)p 1.28( 56.08%) + 535. (0.00082) RY ( 1) H 21 s( 99.37%)p 0.01( 0.63%) + 0.0017 0.9968 0.0007 0.0794 -0.0070 + 0.0000 + 536. (0.00013) RY ( 2) H 21 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 537. (0.00011) RY ( 3) H 21 s( 77.52%)p 0.29( 22.48%) + -0.0024 0.0321 0.8799 -0.3871 0.2738 + 0.0000 + 538. (0.00007) RY ( 4) H 21 s( 21.23%)p 3.71( 78.77%) + 539. (0.00001) RY ( 5) H 21 s( 1.96%)p49.90( 98.04%) + 540. (0.00064) RY ( 1) H 22 s( 98.64%)p 0.01( 1.36%) + 0.0012 0.9932 0.0020 0.0931 0.0700 + 0.0000 + 541. (0.00012) RY ( 2) H 22 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 542. (0.00010) RY ( 3) H 22 s( 98.62%)p 0.01( 1.38%) + 543. (0.00007) RY ( 4) H 22 s( 1.50%)p65.68( 98.50%) + 544. (0.00001) RY ( 5) H 22 s( 1.32%)p75.02( 98.68%) + 545. (0.00047) RY ( 1) H 23 s( 99.50%)p 0.00( 0.50%) + 0.0002 0.9975 0.0038 0.0388 -0.0588 + 0.0000 + 546. (0.00013) RY ( 2) H 23 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 547. (0.00010) RY ( 3) H 23 s( 98.71%)p 0.01( 1.29%) + -0.0025 -0.0094 0.9935 -0.0230 -0.1114 + 0.0000 + 548. (0.00006) RY ( 4) H 23 s( 0.29%)p99.99( 99.71%) + 549. (0.00001) RY ( 5) H 23 s( 1.58%)p62.14( 98.42%) + + + 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 + =============================================================================== + 38. LP ( 2)Br 1 -- -- 90.0 257.1 -- -- -- -- + 39. LP ( 3)Br 1 -- -- 178.9 168.5 -- -- -- -- + 41. LP ( 2) I 12 -- -- 90.0 280.8 -- -- -- -- + 42. LP ( 3) I 12 -- -- 179.7 9.1 -- -- -- -- + 44. BD ( 1) C 2- C 3 90.0 107.0 90.0 105.0 2.0 90.0 289.2 2.2 + 45. BD ( 1) C 2- C 7 90.0 228.9 90.0 231.1 2.2 90.0 46.7 2.2 + 46. BD ( 2) C 2- C 7 90.0 228.9 1.0 206.7 89.1 179.0 67.2 89.1 + 47. BD ( 1) C 3- C 4 90.0 167.3 90.0 166.2 1.2 90.0 348.5 1.1 + 48. BD ( 2) C 3- C 4 90.0 167.3 179.1 188.4 89.1 1.0 329.7 89.1 + 50. BD ( 1) C 4- C 5 90.0 228.2 90.0 226.6 1.6 90.0 51.0 2.8 + 52. BD ( 1) C 5- C 6 90.0 287.7 90.0 289.7 2.0 90.0 105.3 2.4 + 53. BD ( 2) C 5- C 6 90.0 287.7 0.8 305.2 89.2 179.0 82.5 89.1 + 54. BD ( 1) C 5- C 15 90.0 179.3 90.0 173.3 5.9 90.0 5.2 5.9 + 55. BD ( 1) C 6- C 7 90.0 346.9 90.0 344.5 2.3 90.0 168.2 1.3 + 56. BD ( 1) C 6- C 8 90.0 218.0 90.0 223.3 5.3 90.0 34.0 4.0 + 58. BD ( 1) C 8- C 9 90.0 140.5 90.0 144.5 4.0 90.0 315.3 5.2 + 61. BD ( 1) C 9- C 10 90.0 191.6 90.0 194.0 2.4 90.0 10.2 1.4 + 62. BD ( 1) C 9- C 15 90.0 70.8 90.0 73.1 2.3 90.0 248.8 1.9 + 63. BD ( 2) C 9- C 15 90.0 70.8 179.0 96.8 89.1 0.8 233.3 89.2 + 64. BD ( 1) C 10- C 11 90.0 129.9 90.0 132.5 2.6 90.0 307.8 2.1 + 65. BD ( 2) C 10- C 11 90.0 129.9 1.0 112.1 89.0 1.1 336.5 89.0 + 68. BD ( 1) C 11- C 13 90.0 71.2 90.0 73.2 2.0 90.0 248.7 2.6 + 69. BD ( 1) C 13- C 14 90.0 11.2 90.0 12.5 1.3 90.0 190.0 1.2 + 70. BD ( 2) C 13- C 14 90.0 11.2 179.1 350.4 89.1 179.1 209.3 89.1 + 72. BD ( 1) C 14- C 15 90.0 310.4 90.0 312.0 1.7 90.0 127.5 2.9 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 37. LP ( 1)Br 1 75. BD*( 1) C 2- C 3 1.55 1.35 0.041 + 37. LP ( 1)Br 1 76. BD*( 1) C 2- C 7 1.54 1.36 0.041 + 37. LP ( 1)Br 1 135. RY ( 1) C 2 1.11 2.18 0.044 + 38. LP ( 2)Br 1 75. BD*( 1) C 2- C 3 4.60 0.97 0.060 + 38. LP ( 2)Br 1 76. BD*( 1) C 2- C 7 4.63 0.97 0.060 + 38. LP ( 2)Br 1 78. BD*( 1) C 3- C 4 0.66 1.00 0.023 + 38. LP ( 2)Br 1 86. BD*( 1) C 6- C 7 0.68 1.00 0.023 + 38. LP ( 2)Br 1 136. RY ( 2) C 2 1.00 1.50 0.035 + 39. LP ( 3)Br 1 77. BD*( 2) C 2- C 7 15.65 0.42 0.072 + 39. LP ( 3)Br 1 137. RY ( 3) C 2 1.02 1.36 0.033 + 40. LP ( 1) I 12 95. BD*( 1) C 10- C 11 1.23 1.31 0.036 + 40. LP ( 1) I 12 99. BD*( 1) C 11- C 13 1.24 1.31 0.036 + 40. LP ( 1) I 12 369. RY ( 1) C 11 0.87 2.30 0.040 + 41. LP ( 2) I 12 92. BD*( 1) C 9- C 10 0.58 0.97 0.021 + 41. LP ( 2) I 12 95. BD*( 1) C 10- C 11 3.67 0.95 0.053 + 41. LP ( 2) I 12 99. BD*( 1) C 11- C 13 3.64 0.95 0.052 + 41. LP ( 2) I 12 100. BD*( 1) C 13- C 14 0.56 0.96 0.021 + 41. LP ( 2) I 12 370. RY ( 2) C 11 0.52 1.38 0.024 + 42. LP ( 3) I 12 96. BD*( 2) C 10- C 11 11.93 0.39 0.061 + 42. LP ( 3) I 12 371. RY ( 3) C 11 0.60 1.19 0.024 + 43. BD ( 1)Br 1- C 2 78. BD*( 1) C 3- C 4 3.55 1.27 0.060 + 43. BD ( 1)Br 1- C 2 80. BD*( 1) C 3- H 16 0.75 1.12 0.026 + 43. BD ( 1)Br 1- C 2 86. BD*( 1) C 6- C 7 3.50 1.28 0.060 + 43. BD ( 1)Br 1- C 2 88. BD*( 1) C 7- H 18 0.75 1.11 0.026 + 43. BD ( 1)Br 1- C 2 161. RY ( 1) C 3 1.25 2.10 0.046 + 43. BD ( 1)Br 1- C 2 265. RY ( 1) C 7 1.42 2.05 0.048 + 44. BD ( 1) C 2- C 3 76. BD*( 1) C 2- C 7 1.21 1.32 0.036 + 44. BD ( 1) C 2- C 3 78. BD*( 1) C 3- C 4 1.24 1.34 0.036 + 44. BD ( 1) C 2- C 3 80. BD*( 1) C 3- H 16 0.74 1.19 0.027 + 44. BD ( 1) C 2- C 3 82. BD*( 1) C 4- H 17 2.38 1.20 0.048 + 44. BD ( 1) C 2- C 3 88. BD*( 1) C 7- H 18 2.72 1.19 0.051 + 44. BD ( 1) C 2- C 3 187. RY ( 1) C 4 1.29 2.46 0.050 + 44. BD ( 1) C 2- C 3 265. RY ( 1) C 7 1.85 2.13 0.056 + 45. BD ( 1) C 2- C 7 75. BD*( 1) C 2- C 3 1.18 1.32 0.035 + 45. BD ( 1) C 2- C 7 80. BD*( 1) C 3- H 16 2.58 1.19 0.050 + 45. BD ( 1) C 2- C 7 86. BD*( 1) C 6- C 7 1.70 1.35 0.043 + 45. BD ( 1) C 2- C 7 87. BD*( 1) C 6- C 8 4.39 1.17 0.064 + 45. BD ( 1) C 2- C 7 88. BD*( 1) C 7- H 18 0.83 1.19 0.028 + 45. BD ( 1) C 2- C 7 161. RY ( 1) C 3 1.59 2.18 0.053 + 45. BD ( 1) C 2- C 7 239. RY ( 1) C 6 2.02 2.58 0.064 + 46. BD ( 2) C 2- C 7 79. BD*( 2) C 3- C 4 33.04 0.40 0.103 + 46. BD ( 2) C 2- C 7 84. BD*( 2) C 5- C 6 33.63 0.41 0.105 + 46. BD ( 2) C 2- C 7 105. RY ( 1)Br 1 2.39 1.08 0.045 + 46. BD ( 2) C 2- C 7 163. RY ( 3) C 3 2.61 0.99 0.045 + 46. BD ( 2) C 2- C 7 241. RY ( 3) C 6 0.53 1.07 0.021 + 47. BD ( 1) C 3- C 4 74. BD*( 1)Br 1- C 2 5.29 0.86 0.060 + 47. BD ( 1) C 3- C 4 75. BD*( 1) C 2- C 3 1.65 1.29 0.041 + 47. BD ( 1) C 3- C 4 80. BD*( 1) C 3- H 16 0.58 1.17 0.023 + 47. BD ( 1) C 3- C 4 81. BD*( 1) C 4- C 5 1.58 1.33 0.041 + 47. BD ( 1) C 3- C 4 82. BD*( 1) C 4- H 17 0.52 1.17 0.022 + 47. BD ( 1) C 3- C 4 85. BD*( 1) C 5- C 15 4.54 1.23 0.067 + 47. BD ( 1) C 3- C 4 135. RY ( 1) C 2 0.98 2.12 0.041 + 47. BD ( 1) C 3- C 4 213. RY ( 1) C 5 2.08 2.27 0.061 + 48. BD ( 2) C 3- C 4 77. BD*( 2) C 2- C 7 36.60 0.37 0.104 + 48. BD ( 2) C 3- C 4 84. BD*( 2) C 5- C 6 33.60 0.39 0.103 + 48. BD ( 2) C 3- C 4 137. RY ( 3) C 2 0.78 1.32 0.029 + 48. BD ( 2) C 3- C 4 217. RY ( 5) C 5 0.54 2.64 0.034 + 49. BD ( 1) C 3- H 16 74. BD*( 1)Br 1- C 2 0.75 0.75 0.021 + 49. BD ( 1) C 3- H 16 76. BD*( 1) C 2- C 7 5.25 1.18 0.070 + 49. BD ( 1) C 3- H 16 81. BD*( 1) C 4- C 5 4.07 1.21 0.063 + 49. BD ( 1) C 3- H 16 82. BD*( 1) C 4- H 17 0.80 1.06 0.026 + 49. BD ( 1) C 3- H 16 135. RY ( 1) C 2 1.39 2.00 0.047 + 49. BD ( 1) C 3- H 16 187. RY ( 1) C 4 1.59 2.32 0.054 + 50. BD ( 1) C 4- C 5 78. BD*( 1) C 3- C 4 1.29 1.32 0.037 + 50. BD ( 1) C 4- C 5 80. BD*( 1) C 3- H 16 2.52 1.17 0.049 + 50. BD ( 1) C 4- C 5 82. BD*( 1) C 4- H 17 0.55 1.18 0.023 + 50. BD ( 1) C 4- C 5 83. BD*( 1) C 5- C 6 1.80 1.30 0.043 + 50. BD ( 1) C 4- C 5 85. BD*( 1) C 5- C 15 1.46 1.23 0.038 + 50. BD ( 1) C 4- C 5 87. BD*( 1) C 6- C 8 2.54 1.15 0.048 + 50. BD ( 1) C 4- C 5 93. BD*( 1) C 9- C 15 1.13 1.30 0.034 + 50. BD ( 1) C 4- C 5 161. RY ( 1) C 3 0.57 2.16 0.031 + 50. BD ( 1) C 4- C 5 162. RY ( 2) C 3 1.24 1.94 0.044 + 50. BD ( 1) C 4- C 5 239. RY ( 1) C 6 1.03 2.56 0.046 + 50. BD ( 1) C 4- C 5 240. RY ( 2) C 6 0.65 2.30 0.035 + 50. BD ( 1) C 4- C 5 485. RY ( 2) C 15 1.39 2.53 0.053 + 51. BD ( 1) C 4- H 17 75. BD*( 1) C 2- C 3 4.43 1.18 0.065 + 51. BD ( 1) C 4- H 17 80. BD*( 1) C 3- H 16 0.79 1.06 0.026 + 51. BD ( 1) C 4- H 17 83. BD*( 1) C 5- C 6 5.32 1.19 0.071 + 51. BD ( 1) C 4- H 17 161. RY ( 1) C 3 1.06 2.04 0.041 + 51. BD ( 1) C 4- H 17 213. RY ( 1) C 5 2.09 2.16 0.060 + 52. BD ( 1) C 5- C 6 81. BD*( 1) C 4- C 5 1.74 1.31 0.043 + 52. BD ( 1) C 5- C 6 82. BD*( 1) C 4- H 17 3.13 1.15 0.054 + 52. BD ( 1) C 5- C 6 85. BD*( 1) C 5- C 15 0.94 1.21 0.030 + 52. BD ( 1) C 5- C 6 86. BD*( 1) C 6- C 7 1.42 1.31 0.039 + 52. BD ( 1) C 5- C 6 88. BD*( 1) C 7- H 18 3.20 1.15 0.054 + 52. BD ( 1) C 5- C 6 90. BD*( 1) C 8- H 19 0.53 1.10 0.022 + 52. BD ( 1) C 5- C 6 91. BD*( 1) C 8- H 20 0.53 1.10 0.022 + 52. BD ( 1) C 5- C 6 103. BD*( 1) C 14- C 15 4.25 1.31 0.067 + 52. BD ( 1) C 5- C 6 187. RY ( 1) C 4 0.67 2.41 0.036 + 52. BD ( 1) C 5- C 6 188. RY ( 2) C 4 0.92 2.20 0.040 + 52. BD ( 1) C 5- C 6 266. RY ( 2) C 7 1.67 2.01 0.052 + 52. BD ( 1) C 5- C 6 485. RY ( 2) C 15 1.31 2.50 0.051 + 53. BD ( 2) C 5- C 6 77. BD*( 2) C 2- C 7 38.19 0.36 0.105 + 53. BD ( 2) C 5- C 6 79. BD*( 2) C 3- C 4 36.18 0.38 0.104 + 53. BD ( 2) C 5- C 6 90. BD*( 1) C 8- H 19 3.97 0.74 0.048 + 53. BD ( 2) C 5- C 6 91. BD*( 1) C 8- H 20 3.97 0.74 0.048 + 53. BD ( 2) C 5- C 6 94. BD*( 2) C 9- C 15 18.67 0.38 0.075 + 53. BD ( 2) C 5- C 6 189. RY ( 3) C 4 1.95 0.88 0.037 + 53. BD ( 2) C 5- C 6 267. RY ( 3) C 7 0.66 1.05 0.024 + 53. BD ( 2) C 5- C 6 270. RY ( 6) C 7 0.56 2.89 0.036 + 53. BD ( 2) C 5- C 6 486. RY ( 3) C 15 0.99 1.01 0.028 + 54. BD ( 1) C 5- C 15 78. BD*( 1) C 3- C 4 1.89 1.28 0.044 + 54. BD ( 1) C 5- C 15 81. BD*( 1) C 4- C 5 1.13 1.28 0.034 + 54. BD ( 1) C 5- C 15 83. BD*( 1) C 5- C 6 0.75 1.26 0.027 + 54. BD ( 1) C 5- C 15 86. BD*( 1) C 6- C 7 3.84 1.29 0.063 + 54. BD ( 1) C 5- C 15 87. BD*( 1) C 6- C 8 0.53 1.10 0.022 + 54. BD ( 1) C 5- C 15 89. BD*( 1) C 8- C 9 0.54 1.10 0.022 + 54. BD ( 1) C 5- C 15 92. BD*( 1) C 9- C 10 3.86 1.28 0.063 + 54. BD ( 1) C 5- C 15 93. BD*( 1) C 9- C 15 0.75 1.26 0.027 + 54. BD ( 1) C 5- C 15 100. BD*( 1) C 13- C 14 1.91 1.28 0.044 + 54. BD ( 1) C 5- C 15 103. BD*( 1) C 14- C 15 1.13 1.28 0.034 + 54. BD ( 1) C 5- C 15 187. RY ( 1) C 4 1.07 2.39 0.045 + 54. BD ( 1) C 5- C 15 239. RY ( 1) C 6 1.12 2.51 0.047 + 54. BD ( 1) C 5- C 15 317. RY ( 1) C 9 1.13 2.48 0.047 + 54. BD ( 1) C 5- C 15 458. RY ( 1) C 14 1.09 2.37 0.045 + 55. BD ( 1) C 6- C 7 74. BD*( 1)Br 1- C 2 5.37 0.87 0.061 + 55. BD ( 1) C 6- C 7 76. BD*( 1) C 2- C 7 1.83 1.30 0.044 + 55. BD ( 1) C 6- C 7 83. BD*( 1) C 5- C 6 1.43 1.31 0.039 + 55. BD ( 1) C 6- C 7 85. BD*( 1) C 5- C 15 2.37 1.24 0.048 + 55. BD ( 1) C 6- C 7 87. BD*( 1) C 6- C 8 0.59 1.16 0.023 + 55. BD ( 1) C 6- C 7 88. BD*( 1) C 7- H 18 0.70 1.17 0.026 + 55. BD ( 1) C 6- C 7 89. BD*( 1) C 8- C 9 0.54 1.16 0.022 + 55. BD ( 1) C 6- C 7 135. RY ( 1) C 2 0.73 2.12 0.035 + 55. BD ( 1) C 6- C 7 136. RY ( 2) C 2 0.52 1.84 0.028 + 55. BD ( 1) C 6- C 7 213. RY ( 1) C 5 0.56 2.28 0.032 + 55. BD ( 1) C 6- C 7 214. RY ( 2) C 5 1.24 2.53 0.050 + 55. BD ( 1) C 6- C 7 291. RY ( 1) C 8 0.81 2.26 0.038 + 56. BD ( 1) C 6- C 8 76. BD*( 1) C 2- C 7 2.42 1.23 0.049 + 56. BD ( 1) C 6- C 8 81. BD*( 1) C 4- C 5 4.07 1.26 0.064 + 56. BD ( 1) C 6- C 8 85. BD*( 1) C 5- C 15 0.56 1.17 0.023 + 56. BD ( 1) C 6- C 8 86. BD*( 1) C 6- C 7 0.57 1.27 0.024 + 56. BD ( 1) C 6- C 8 92. BD*( 1) C 9- C 10 4.44 1.27 0.067 + 56. BD ( 1) C 6- C 8 93. BD*( 1) C 9- C 15 0.56 1.24 0.023 + 56. BD ( 1) C 6- C 8 213. RY ( 1) C 5 0.67 2.21 0.034 + 56. BD ( 1) C 6- C 8 214. RY ( 2) C 5 0.57 2.46 0.033 + 56. BD ( 1) C 6- C 8 265. RY ( 1) C 7 0.69 2.05 0.034 + 56. BD ( 1) C 6- C 8 318. RY ( 2) C 9 0.92 2.27 0.041 + 57. BD ( 1) C 7- H 18 74. BD*( 1)Br 1- C 2 0.69 0.75 0.020 + 57. BD ( 1) C 7- H 18 75. BD*( 1) C 2- C 3 4.99 1.18 0.069 + 57. BD ( 1) C 7- H 18 83. BD*( 1) C 5- C 6 5.14 1.19 0.070 + 57. BD ( 1) C 7- H 18 135. RY ( 1) C 2 1.31 2.00 0.046 + 57. BD ( 1) C 7- H 18 239. RY ( 1) C 6 2.07 2.45 0.064 + 58. BD ( 1) C 8- C 9 83. BD*( 1) C 5- C 6 0.56 1.24 0.023 + 58. BD ( 1) C 8- C 9 85. BD*( 1) C 5- C 15 0.56 1.17 0.023 + 58. BD ( 1) C 8- C 9 86. BD*( 1) C 6- C 7 4.44 1.27 0.067 + 58. BD ( 1) C 8- C 9 92. BD*( 1) C 9- C 10 0.59 1.27 0.024 + 58. BD ( 1) C 8- C 9 95. BD*( 1) C 10- C 11 2.58 1.24 0.051 + 58. BD ( 1) C 8- C 9 97. BD*( 1) C 10- H 21 0.52 1.10 0.021 + 58. BD ( 1) C 8- C 9 103. BD*( 1) C 14- C 15 4.07 1.27 0.064 + 58. BD ( 1) C 8- C 9 240. RY ( 2) C 6 0.89 2.24 0.040 + 58. BD ( 1) C 8- C 9 343. RY ( 1) C 10 0.72 2.00 0.034 + 58. BD ( 1) C 8- C 9 484. RY ( 1) C 15 0.63 2.20 0.033 + 58. BD ( 1) C 8- C 9 485. RY ( 2) C 15 0.61 2.46 0.034 + 59. BD ( 1) C 8- H 19 83. BD*( 1) C 5- C 6 1.30 1.17 0.035 + 59. BD ( 1) C 8- H 19 84. BD*( 2) C 5- C 6 4.84 0.64 0.050 + 59. BD ( 1) C 8- H 19 93. BD*( 1) C 9- C 15 1.30 1.18 0.035 + 59. BD ( 1) C 8- H 19 94. BD*( 2) C 9- C 15 4.81 0.64 0.050 + 59. BD ( 1) C 8- H 19 241. RY ( 3) C 6 0.52 1.30 0.023 + 59. BD ( 1) C 8- H 19 319. RY ( 3) C 9 0.53 1.27 0.023 + 60. BD ( 1) C 8- H 20 83. BD*( 1) C 5- C 6 1.30 1.17 0.035 + 60. BD ( 1) C 8- H 20 84. BD*( 2) C 5- C 6 4.84 0.64 0.050 + 60. BD ( 1) C 8- H 20 93. BD*( 1) C 9- C 15 1.30 1.18 0.035 + 60. BD ( 1) C 8- H 20 94. BD*( 2) C 9- C 15 4.81 0.64 0.050 + 60. BD ( 1) C 8- H 20 241. RY ( 3) C 6 0.52 1.30 0.023 + 60. BD ( 1) C 8- H 20 319. RY ( 3) C 9 0.53 1.27 0.023 + 61. BD ( 1) C 9- C 10 85. BD*( 1) C 5- C 15 2.35 1.23 0.048 + 61. BD ( 1) C 9- C 10 87. BD*( 1) C 6- C 8 0.53 1.15 0.022 + 61. BD ( 1) C 9- C 10 89. BD*( 1) C 8- C 9 0.60 1.15 0.024 + 61. BD ( 1) C 9- C 10 93. BD*( 1) C 9- C 15 1.42 1.31 0.038 + 61. BD ( 1) C 9- C 10 95. BD*( 1) C 10- C 11 2.05 1.31 0.046 + 61. BD ( 1) C 9- C 10 97. BD*( 1) C 10- H 21 0.65 1.17 0.025 + 61. BD ( 1) C 9- C 10 98. BD*( 1) C 11- I 12 5.42 0.84 0.060 + 61. BD ( 1) C 9- C 10 291. RY ( 1) C 8 0.82 2.26 0.038 + 61. BD ( 1) C 9- C 10 369. RY ( 1) C 11 0.73 2.30 0.037 + 61. BD ( 1) C 9- C 10 485. RY ( 2) C 15 1.30 2.53 0.051 + 62. BD ( 1) C 9- C 15 81. BD*( 1) C 4- C 5 4.25 1.31 0.067 + 62. BD ( 1) C 9- C 15 85. BD*( 1) C 5- C 15 0.93 1.21 0.030 + 62. BD ( 1) C 9- C 15 90. BD*( 1) C 8- H 19 0.53 1.10 0.021 + 62. BD ( 1) C 9- C 15 91. BD*( 1) C 8- H 20 0.53 1.10 0.021 + 62. BD ( 1) C 9- C 15 92. BD*( 1) C 9- C 10 1.45 1.31 0.039 + 62. BD ( 1) C 9- C 15 97. BD*( 1) C 10- H 21 3.15 1.14 0.054 + 62. BD ( 1) C 9- C 15 103. BD*( 1) C 14- C 15 1.74 1.31 0.043 + 62. BD ( 1) C 9- C 15 104. BD*( 1) C 14- H 23 3.13 1.15 0.054 + 62. BD ( 1) C 9- C 15 214. RY ( 2) C 5 1.33 2.51 0.052 + 62. BD ( 1) C 9- C 15 344. RY ( 2) C 10 1.60 1.97 0.050 + 62. BD ( 1) C 9- C 15 458. RY ( 1) C 14 0.66 2.40 0.036 + 62. BD ( 1) C 9- C 15 459. RY ( 2) C 14 0.97 2.26 0.042 + 63. BD ( 2) C 9- C 15 84. BD*( 2) C 5- C 6 18.54 0.38 0.075 + 63. BD ( 2) C 9- C 15 90. BD*( 1) C 8- H 19 3.99 0.74 0.048 + 63. BD ( 2) C 9- C 15 91. BD*( 1) C 8- H 20 3.99 0.74 0.048 + 63. BD ( 2) C 9- C 15 96. BD*( 2) C 10- C 11 38.50 0.36 0.105 + 63. BD ( 2) C 9- C 15 101. BD*( 2) C 13- C 14 35.85 0.38 0.104 + 63. BD ( 2) C 9- C 15 215. RY ( 3) C 5 1.02 1.04 0.029 + 63. BD ( 2) C 9- C 15 348. RY ( 6) C 10 0.63 2.67 0.037 + 63. BD ( 2) C 9- C 15 460. RY ( 3) C 14 1.82 0.87 0.036 + 64. BD ( 1) C 10- C 11 89. BD*( 1) C 8- C 9 4.35 1.17 0.064 + 64. BD ( 1) C 10- C 11 92. BD*( 1) C 9- C 10 1.80 1.35 0.044 + 64. BD ( 1) C 10- C 11 97. BD*( 1) C 10- H 21 0.98 1.19 0.030 + 64. BD ( 1) C 10- C 11 99. BD*( 1) C 11- C 13 1.00 1.32 0.033 + 64. BD ( 1) C 10- C 11 102. BD*( 1) C 13- H 22 2.80 1.19 0.052 + 64. BD ( 1) C 10- C 11 317. RY ( 1) C 9 2.17 2.54 0.066 + 64. BD ( 1) C 10- C 11 432. RY ( 1) C 13 1.68 2.12 0.053 + 65. BD ( 2) C 10- C 11 94. BD*( 2) C 9- C 15 33.16 0.41 0.104 + 65. BD ( 2) C 10- C 11 101. BD*( 2) C 13- C 14 33.63 0.40 0.104 + 65. BD ( 2) C 10- C 11 319. RY ( 3) C 9 0.74 1.03 0.025 + 65. BD ( 2) C 10- C 11 395. RY ( 1) I 12 2.15 1.03 0.042 + 65. BD ( 2) C 10- C 11 434. RY ( 3) C 13 3.00 1.03 0.050 + 66. BD ( 1) C 10- H 21 93. BD*( 1) C 9- C 15 5.20 1.19 0.070 + 66. BD ( 1) C 10- H 21 99. BD*( 1) C 11- C 13 4.98 1.19 0.069 + 66. BD ( 1) C 10- H 21 317. RY ( 1) C 9 2.14 2.41 0.064 + 66. BD ( 1) C 10- H 21 369. RY ( 1) C 11 1.33 2.18 0.048 + 67. BD ( 1) C 11- I 12 92. BD*( 1) C 9- C 10 4.52 1.20 0.066 + 67. BD ( 1) C 11- I 12 97. BD*( 1) C 10- H 21 1.06 1.04 0.030 + 67. BD ( 1) C 11- I 12 100. BD*( 1) C 13- C 14 4.60 1.19 0.066 + 67. BD ( 1) C 11- I 12 102. BD*( 1) C 13- H 22 1.06 1.05 0.030 + 67. BD ( 1) C 11- I 12 343. RY ( 1) C 10 1.77 1.94 0.052 + 67. BD ( 1) C 11- I 12 432. RY ( 1) C 13 1.60 1.98 0.050 + 68. BD ( 1) C 11- C 13 95. BD*( 1) C 10- C 11 1.03 1.33 0.033 + 68. BD ( 1) C 11- C 13 97. BD*( 1) C 10- H 21 2.94 1.19 0.053 + 68. BD ( 1) C 11- C 13 100. BD*( 1) C 13- C 14 1.32 1.34 0.038 + 68. BD ( 1) C 11- C 13 102. BD*( 1) C 13- H 22 0.88 1.19 0.029 + 68. BD ( 1) C 11- C 13 104. BD*( 1) C 14- H 23 2.34 1.20 0.047 + 68. BD ( 1) C 11- C 13 343. RY ( 1) C 10 1.93 2.09 0.057 + 68. BD ( 1) C 11- C 13 458. RY ( 1) C 14 1.33 2.44 0.051 + 69. BD ( 1) C 13- C 14 85. BD*( 1) C 5- C 15 4.51 1.23 0.066 + 69. BD ( 1) C 13- C 14 98. BD*( 1) C 11- I 12 5.33 0.83 0.059 + 69. BD ( 1) C 13- C 14 99. BD*( 1) C 11- C 13 1.85 1.30 0.044 + 69. BD ( 1) C 13- C 14 102. BD*( 1) C 13- H 22 0.53 1.17 0.022 + 69. BD ( 1) C 13- C 14 103. BD*( 1) C 14- C 15 1.57 1.33 0.041 + 69. BD ( 1) C 13- C 14 104. BD*( 1) C 14- H 23 0.54 1.17 0.023 + 69. BD ( 1) C 13- C 14 369. RY ( 1) C 11 0.84 2.29 0.039 + 69. BD ( 1) C 13- C 14 484. RY ( 1) C 15 2.01 2.26 0.060 + 70. BD ( 2) C 13- C 14 94. BD*( 2) C 9- C 15 34.07 0.39 0.103 + 70. BD ( 2) C 13- C 14 96. BD*( 2) C 10- C 11 36.20 0.37 0.104 + 70. BD ( 2) C 13- C 14 371. RY ( 3) C 11 1.00 1.18 0.031 + 70. BD ( 2) C 13- C 14 488. RY ( 5) C 15 0.55 2.69 0.034 + 71. BD ( 1) C 13- H 22 95. BD*( 1) C 10- C 11 5.24 1.19 0.070 + 71. BD ( 1) C 13- H 22 98. BD*( 1) C 11- I 12 0.51 0.71 0.017 + 71. BD ( 1) C 13- H 22 103. BD*( 1) C 14- C 15 4.12 1.21 0.063 + 71. BD ( 1) C 13- H 22 104. BD*( 1) C 14- H 23 0.84 1.06 0.027 + 71. BD ( 1) C 13- H 22 369. RY ( 1) C 11 1.50 2.18 0.051 + 71. BD ( 1) C 13- H 22 458. RY ( 1) C 14 1.65 2.30 0.055 + 72. BD ( 1) C 14- C 15 83. BD*( 1) C 5- C 6 1.13 1.30 0.034 + 72. BD ( 1) C 14- C 15 85. BD*( 1) C 5- C 15 1.45 1.23 0.038 + 72. BD ( 1) C 14- C 15 89. BD*( 1) C 8- C 9 2.54 1.15 0.048 + 72. BD ( 1) C 14- C 15 93. BD*( 1) C 9- C 15 1.80 1.30 0.043 + 72. BD ( 1) C 14- C 15 100. BD*( 1) C 13- C 14 1.31 1.32 0.037 + 72. BD ( 1) C 14- C 15 102. BD*( 1) C 13- H 22 2.46 1.17 0.048 + 72. BD ( 1) C 14- C 15 104. BD*( 1) C 14- H 23 0.55 1.18 0.023 + 72. BD ( 1) C 14- C 15 214. RY ( 2) C 5 1.43 2.53 0.054 + 72. BD ( 1) C 14- C 15 317. RY ( 1) C 9 1.02 2.53 0.045 + 72. BD ( 1) C 14- C 15 318. RY ( 2) C 9 0.67 2.33 0.035 + 72. BD ( 1) C 14- C 15 432. RY ( 1) C 13 0.68 2.10 0.034 + 72. BD ( 1) C 14- C 15 433. RY ( 2) C 13 1.14 1.90 0.042 + 73. BD ( 1) C 14- H 23 93. BD*( 1) C 9- C 15 5.32 1.19 0.071 + 73. BD ( 1) C 14- H 23 99. BD*( 1) C 11- C 13 4.68 1.19 0.067 + 73. BD ( 1) C 14- H 23 102. BD*( 1) C 13- H 22 0.83 1.06 0.026 + 73. BD ( 1) C 14- H 23 432. RY ( 1) C 13 1.05 1.99 0.041 + 73. BD ( 1) C 14- H 23 484. RY ( 1) C 15 2.07 2.15 0.060 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C13H8IBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.39685 + 2. CR ( 2)Br 1 2.00000 -71.70963 + 3. CR ( 3)Br 1 1.99999 -14.52643 + 4. CR ( 4)Br 1 2.00000 -41.66907 + 5. CR ( 5)Br 1 2.00000 -21.44434 + 6. CR ( 6)Br 1 2.00000 -41.66233 + 7. CR ( 7)Br 1 2.00000 -21.43715 + 8. CR ( 8)Br 1 2.00000 -41.66219 + 9. CR ( 9)Br 1 2.00000 -21.43698 + 10. CR (10)Br 1 1.99999 -2.74326 + 11. CR (11)Br 1 1.99999 -2.74300 + 12. CR (12)Br 1 2.00000 -2.73443 + 13. CR (13)Br 1 1.99999 -2.74340 + 14. CR (14)Br 1 1.99999 -2.73731 + 15. CR ( 1) C 2 1.99999 -10.35297 + 16. CR ( 1) C 3 1.99999 -10.30644 + 17. CR ( 1) C 4 1.99999 -10.30688 + 18. CR ( 1) C 5 1.99999 -10.30863 + 19. CR ( 1) C 6 1.99999 -10.31258 + 20. CR ( 1) C 7 1.99999 -10.30772 + 21. CR ( 1) C 8 1.99999 -10.31065 + 22. CR ( 1) C 9 1.99999 -10.31170 + 23. CR ( 1) C 10 1.99999 -10.30766 + 24. CR ( 1) C 11 1.99999 -10.34390 + 25. CR ( 1) I 12 2.00000 -6.96259 + 26. CR ( 2) I 12 2.00000 -4.98224 + 27. CR ( 3) I 12 2.00000 -4.97097 + 28. CR ( 4) I 12 2.00000 -4.97066 + 29. CR ( 5) I 12 1.99998 -2.01332 + 30. CR ( 6) I 12 1.99999 -2.01290 + 31. CR ( 7) I 12 1.99999 -2.00327 + 32. CR ( 8) I 12 1.99996 -2.01347 + 33. CR ( 9) I 12 1.99998 -2.00652 + 34. CR ( 1) C 13 1.99999 -10.30639 + 35. CR ( 1) C 14 1.99999 -10.30597 + 36. CR ( 1) C 15 1.99999 -10.30875 + 37. LP ( 1)Br 1 1.99177 -0.75631 75(v),76(v),135(v) + 38. LP ( 2)Br 1 1.97261 -0.37113 76(v),75(v),136(v),86(r) + 78(r) + 39. LP ( 3)Br 1 1.94201 -0.36832 77(v),137(v) + 40. LP ( 1) I 12 1.99339 -0.70373 99(v),95(v),369(v) + 41. LP ( 2) I 12 1.97643 -0.33943 95(v),99(v),92(r),100(r) + 370(v) + 42. LP ( 3) I 12 1.95124 -0.33676 96(v),371(v) + 43. BD ( 1)Br 1- C 2 1.98361 -0.64162 78(v),86(v),265(v),161(v) + 80(v),88(v) + 44. BD ( 1) C 2- C 3 1.98407 -0.71939 88(v),82(v),265(v),187(v) + 78(g),76(g),80(g) + 45. BD ( 1) C 2- C 7 1.98200 -0.71830 87(v),80(v),239(v),86(g) + 161(v),75(g),88(g) + 46. BD ( 2) C 2- C 7 1.68258 -0.33647 84(v),79(v),163(v),105(v) + 241(v) + 47. BD ( 1) C 3- C 4 1.97480 -0.69599 74(v),85(v),213(v),75(g) + 81(g),135(v),80(g),82(g) + 48. BD ( 2) C 3- C 4 1.67303 -0.32188 77(v),84(v),137(v),217(v) + 49. BD ( 1) C 3- H 16 1.97901 -0.58174 76(v),81(v),187(v),135(v) + 82(v),74(v) + 50. BD ( 1) C 4- C 5 1.98022 -0.69795 87(v),80(v),83(g),85(g) + 485(v),78(g),162(v),93(v) + 239(v),240(v),161(v),82(g) + 51. BD ( 1) C 4- H 17 1.97901 -0.58381 83(v),75(v),213(v),161(v) + 80(v) + 52. BD ( 1) C 5- C 6 1.97089 -0.67621 103(v),88(v),82(v),81(g) + 266(v),86(g),485(v),85(g) + 188(v),187(v),90(v),91(v) + 53. BD ( 2) C 5- C 6 1.60812 -0.30952 77(v),79(v),94(v),90(v) + 91(v),189(v),486(v),267(v) + 270(v) + 54. BD ( 1) C 5- C 15 1.97233 -0.65157 92(v),86(v),100(v),78(v) + 81(g),317(v),103(g),239(v) + 458(v),187(v),83(g),93(g) + 89(v),87(v) + 55. BD ( 1) C 6- C 7 1.97486 -0.70281 74(v),85(v),76(g),83(g) + 214(v),291(v),135(v),88(g) + 87(g),213(v),89(v),136(v) + 56. BD ( 1) C 6- C 8 1.97709 -0.63441 92(v),81(v),76(v),318(v) + 265(v),213(v),86(g),214(v) + 93(v),85(v) + 57. BD ( 1) C 7- H 18 1.97879 -0.58406 83(v),75(v),239(v),135(v) + 74(v) + 58. BD ( 1) C 8- C 9 1.97693 -0.63388 86(v),103(v),95(v),240(v) + 343(v),484(v),485(v),92(g) + 85(v),83(v),97(v) + 59. BD ( 1) C 8- H 19 1.96209 -0.57030 84(v),94(v),83(v),93(v) + 319(v),241(v) + 60. BD ( 1) C 8- H 20 1.96209 -0.57030 84(v),94(v),83(v),93(v) + 319(v),241(v) + 61. BD ( 1) C 9- C 10 1.97448 -0.70142 98(v),85(v),95(g),93(g) + 485(v),291(v),369(v),97(g) + 89(g),87(v) + 62. BD ( 1) C 9- C 15 1.97089 -0.67574 81(v),97(v),104(v),103(g) + 344(v),92(g),214(v),459(v) + 85(g),458(v),90(v),91(v) + 63. BD ( 2) C 9- C 15 1.60714 -0.30905 96(v),101(v),84(v),90(v) + 91(v),460(v),215(v),348(v) + 64. BD ( 1) C 10- C 11 1.98160 -0.71614 89(v),102(v),317(v),92(g) + 432(v),99(g),97(g) + 65. BD ( 2) C 10- C 11 1.68416 -0.33413 101(v),94(v),434(v),395(v) + 319(v) + 66. BD ( 1) C 10- H 21 1.97883 -0.58232 93(v),99(v),317(v),369(v) + 67. BD ( 1) C 11- I 12 1.97752 -0.57095 100(v),92(v),343(v),432(v) + 97(v),102(v) + 68. BD ( 1) C 11- C 13 1.98370 -0.71736 97(v),104(v),343(v),458(v) + 100(g),95(g),102(g) + 69. BD ( 1) C 13- C 14 1.97446 -0.69459 98(v),85(v),484(v),99(g) + 103(g),369(v),104(g),102(g) + 70. BD ( 2) C 13- C 14 1.67055 -0.32064 96(v),94(v),371(v),488(v) + 71. BD ( 1) C 13- H 22 1.97901 -0.57994 95(v),103(v),458(v),369(v) + 104(v),98(v) + 72. BD ( 1) C 14- C 15 1.98026 -0.69751 89(v),102(v),93(g),85(g) + 214(v),100(g),433(v),83(v) + 317(v),432(v),318(v),104(g) + 73. BD ( 1) C 14- H 23 1.97871 -0.58295 93(v),99(v),484(v),432(v) + 102(v) + ------ non-Lewis ---------------------------------- + 74. BD*( 1)Br 1- C 2 0.02903 0.16734 + 75. BD*( 1) C 2- C 3 0.02691 0.59819 + 76. BD*( 1) C 2- C 7 0.02574 0.60057 + 77. BD*( 2) C 2- C 7 0.39140 0.05043 + 78. BD*( 1) C 3- C 4 0.01337 0.62452 + 79. BD*( 2) C 3- C 4 0.32321 0.06676 + 80. BD*( 1) C 3- H 16 0.01300 0.47531 + 81. BD*( 1) C 4- C 5 0.01976 0.63044 + 82. BD*( 1) C 4- H 17 0.01330 0.47813 + 83. BD*( 1) C 5- C 6 0.02540 0.60448 + 84. BD*( 2) C 5- C 6 0.38012 0.07202 + 85. BD*( 1) C 5- C 15 0.02517 0.53254 + 86. BD*( 1) C 6- C 7 0.02021 0.63375 + 87. BD*( 1) C 6- C 8 0.01557 0.45281 + 88. BD*( 1) C 7- H 18 0.01491 0.46907 + 89. BD*( 1) C 8- C 9 0.01567 0.45288 + 90. BD*( 1) C 8- H 19 0.01453 0.42597 + 91. BD*( 1) C 8- H 20 0.01453 0.42597 + 92. BD*( 1) C 9- C 10 0.02150 0.63330 + 93. BD*( 1) C 9- C 15 0.02548 0.60525 + 94. BD*( 2) C 9- C 15 0.37897 0.07255 + 95. BD*( 1) C 10- C 11 0.02420 0.60829 + 96. BD*( 2) C 10- C 11 0.38793 0.05370 + 97. BD*( 1) C 10- H 21 0.01604 0.46907 + 98. BD*( 1) C 11- I 12 0.02873 0.13409 + 99. BD*( 1) C 11- C 13 0.02546 0.60641 + 100. BD*( 1) C 13- C 14 0.01475 0.62375 + 101. BD*( 2) C 13- C 14 0.32213 0.06780 + 102. BD*( 1) C 13- H 22 0.01409 0.47536 + 103. BD*( 1) C 14- C 15 0.01978 0.63122 + 104. BD*( 1) C 14- H 23 0.01342 0.47815 + 105. RY ( 1)Br 1 0.00334 0.74844 + 106. RY ( 2)Br 1 0.00117 1.01498 + 107. RY ( 3)Br 1 0.00022 0.84909 + 108. RY ( 4)Br 1 0.00016 0.99149 + 109. RY ( 5)Br 1 0.00012 0.51333 + 110. RY ( 6)Br 1 0.00003 1.23204 + 111. RY ( 7)Br 1 0.00002 1.14630 + 112. RY ( 8)Br 1 0.00001 1.48942 + 113. RY ( 9)Br 1 0.00001 1.01876 + 114. RY (10)Br 1 0.00001 1.41839 + 115. RY (11)Br 1 0.00000 3.79265 + 116. RY (12)Br 1 0.00000 1.77210 + 117. RY (13)Br 1 0.00000 2.13374 + 118. RY (14)Br 1 0.00000 2.33796 + 119. RY (15)Br 1 0.00000 2.29085 + 120. RY (16)Br 1 0.00000 2.82892 + 121. RY (17)Br 1 0.00000 2.83359 + 122. RY (18)Br 1 0.00000 2.32032 + 123. RY (19)Br 1 0.00000 1.68137 + 124. RY (20)Br 1 0.00000 2.61360 + 125. RY (21)Br 1 0.00000 1.44162 + 126. RY (22)Br 1 0.00000 3.58697 + 127. RY (23)Br 1 0.00000 5.05401 + 128. RY (24)Br 1 0.00000 1.72483 + 129. RY (25)Br 1 0.00000 3.90943 + 130. RY (26)Br 1 0.00000 2.55837 + 131. RY (27)Br 1 0.00000 2.92385 + 132. RY (28)Br 1 0.00000 2.00525 + 133. RY (29)Br 1 0.00000 2.24170 + 134. RY (30)Br 1 0.00000 2.40853 + 135. RY ( 1) C 2 0.00507 1.42004 + 136. RY ( 2) C 2 0.00466 1.13369 + 137. RY ( 3) C 2 0.00273 0.99594 + 138. RY ( 4) C 2 0.00057 1.03558 + 139. RY ( 5) C 2 0.00052 1.71357 + 140. RY ( 6) C 2 0.00050 2.75128 + 141. RY ( 7) C 2 0.00030 0.88655 + 142. RY ( 8) C 2 0.00026 3.59656 + 143. RY ( 9) C 2 0.00023 3.16019 + 144. RY (10) C 2 0.00008 2.20284 + 145. RY (11) C 2 0.00003 2.83223 + 146. RY (12) C 2 0.00001 2.84664 + 147. RY (13) C 2 0.00001 2.90466 + 148. RY (14) C 2 0.00001 2.28120 + 149. RY (15) C 2 0.00000 2.32612 + 150. RY (16) C 2 0.00000 3.71157 + 151. RY (17) C 2 0.00000 2.12215 + 152. RY (18) C 2 0.00000 4.46987 + 153. RY (19) C 2 0.00000 4.34755 + 154. RY (20) C 2 0.00000 3.29425 + 155. RY (21) C 2 0.00000 3.02297 + 156. RY (22) C 2 0.00000 4.05986 + 157. RY (23) C 2 0.00000 2.62278 + 158. RY (24) C 2 0.00000 3.40979 + 159. RY (25) C 2 0.00000 15.45538 + 160. RY (26) C 2 0.00000 3.62060 + 161. RY ( 1) C 3 0.00462 1.45786 + 162. RY ( 2) C 3 0.00200 1.24445 + 163. RY ( 3) C 3 0.00135 0.65831 + 164. RY ( 4) C 3 0.00073 1.68308 + 165. RY ( 5) C 3 0.00038 2.61583 + 166. RY ( 6) C 3 0.00032 1.84410 + 167. RY ( 7) C 3 0.00015 2.52129 + 168. RY ( 8) C 3 0.00013 1.75367 + 169. RY ( 9) C 3 0.00006 3.04852 + 170. RY (10) C 3 0.00005 2.67961 + 171. RY (11) C 3 0.00001 3.49808 + 172. RY (12) C 3 0.00000 2.47881 + 173. RY (13) C 3 0.00000 1.72315 + 174. RY (14) C 3 0.00000 2.77802 + 175. RY (15) C 3 0.00000 3.97020 + 176. RY (16) C 3 0.00000 4.33781 + 177. RY (17) C 3 0.00000 3.44815 + 178. RY (18) C 3 0.00000 2.25169 + 179. RY (19) C 3 0.00000 2.67859 + 180. RY (20) C 3 0.00000 3.51626 + 181. RY (21) C 3 0.00000 3.23392 + 182. RY (22) C 3 0.00000 6.73362 + 183. RY (23) C 3 0.00000 7.52671 + 184. RY (24) C 3 0.00000 3.10704 + 185. RY (25) C 3 0.00000 3.04652 + 186. RY (26) C 3 0.00000 10.98973 + 187. RY ( 1) C 4 0.00371 1.73647 + 188. RY ( 2) C 4 0.00149 1.52187 + 189. RY ( 3) C 4 0.00108 0.56985 + 190. RY ( 4) C 4 0.00063 1.72279 + 191. RY ( 5) C 4 0.00037 3.02237 + 192. RY ( 6) C 4 0.00025 3.32221 + 193. RY ( 7) C 4 0.00012 1.54653 + 194. RY ( 8) C 4 0.00012 2.44477 + 195. RY ( 9) C 4 0.00007 2.11138 + 196. RY (10) C 4 0.00003 2.31962 + 197. RY (11) C 4 0.00002 3.21581 + 198. RY (12) C 4 0.00001 2.74973 + 199. RY (13) C 4 0.00001 2.35105 + 200. RY (14) C 4 0.00001 3.55729 + 201. RY (15) C 4 0.00001 1.93552 + 202. RY (16) C 4 0.00000 3.87430 + 203. RY (17) C 4 0.00000 1.89983 + 204. RY (18) C 4 0.00000 3.25577 + 205. RY (19) C 4 0.00000 16.88815 + 206. RY (20) C 4 0.00000 3.80895 + 207. RY (21) C 4 0.00000 3.23072 + 208. RY (22) C 4 0.00000 3.72094 + 209. RY (23) C 4 0.00000 4.94777 + 210. RY (24) C 4 0.00000 3.07890 + 211. RY (25) C 4 0.00000 3.62652 + 212. RY (26) C 4 0.00000 3.00557 + 213. RY ( 1) C 5 0.00511 1.57623 + 214. RY ( 2) C 5 0.00329 1.83034 + 215. RY ( 3) C 5 0.00140 0.73197 + 216. RY ( 4) C 5 0.00054 2.17081 + 217. RY ( 5) C 5 0.00045 2.31967 + 218. RY ( 6) C 5 0.00038 2.78621 + 219. RY ( 7) C 5 0.00033 2.79364 + 220. RY ( 8) C 5 0.00027 3.90580 + 221. RY ( 9) C 5 0.00015 3.07723 + 222. RY (10) C 5 0.00012 3.77744 + 223. RY (11) C 5 0.00009 2.50439 + 224. RY (12) C 5 0.00008 2.32592 + 225. RY (13) C 5 0.00005 2.10371 + 226. RY (14) C 5 0.00002 3.73217 + 227. RY (15) C 5 0.00002 2.82530 + 228. RY (16) C 5 0.00001 3.69247 + 229. RY (17) C 5 0.00001 2.39678 + 230. RY (18) C 5 0.00001 4.00642 + 231. RY (19) C 5 0.00000 5.08974 + 232. RY (20) C 5 0.00000 2.22896 + 233. RY (21) C 5 0.00000 2.93173 + 234. RY (22) C 5 0.00000 7.11626 + 235. RY (23) C 5 0.00000 4.27778 + 236. RY (24) C 5 0.00000 3.20897 + 237. RY (25) C 5 0.00000 3.31366 + 238. RY (26) C 5 0.00000 14.75594 + 239. RY ( 1) C 6 0.00420 1.86249 + 240. RY ( 2) C 6 0.00203 1.60334 + 241. RY ( 3) C 6 0.00183 0.73391 + 242. RY ( 4) C 6 0.00063 2.55022 + 243. RY ( 5) C 6 0.00053 2.44166 + 244. RY ( 6) C 6 0.00032 3.25295 + 245. RY ( 7) C 6 0.00028 3.27580 + 246. RY ( 8) C 6 0.00020 2.81906 + 247. RY ( 9) C 6 0.00016 2.13862 + 248. RY (10) C 6 0.00013 3.16063 + 249. RY (11) C 6 0.00008 2.61176 + 250. RY (12) C 6 0.00006 3.03610 + 251. RY (13) C 6 0.00004 3.66239 + 252. RY (14) C 6 0.00002 2.14746 + 253. RY (15) C 6 0.00002 2.37076 + 254. RY (16) C 6 0.00001 3.07816 + 255. RY (17) C 6 0.00001 3.52130 + 256. RY (18) C 6 0.00001 3.58898 + 257. RY (19) C 6 0.00000 2.26275 + 258. RY (20) C 6 0.00000 3.71473 + 259. RY (21) C 6 0.00000 3.83356 + 260. RY (22) C 6 0.00000 3.04558 + 261. RY (23) C 6 0.00000 5.28359 + 262. RY (24) C 6 0.00000 2.90419 + 263. RY (25) C 6 0.00000 3.43824 + 264. RY (26) C 6 0.00000 17.87551 + 265. RY ( 1) C 7 0.00463 1.41059 + 266. RY ( 2) C 7 0.00226 1.33617 + 267. RY ( 3) C 7 0.00134 0.73602 + 268. RY ( 4) C 7 0.00083 1.86643 + 269. RY ( 5) C 7 0.00033 1.88981 + 270. RY ( 6) C 7 0.00033 2.57639 + 271. RY ( 7) C 7 0.00022 2.51630 + 272. RY ( 8) C 7 0.00014 1.84129 + 273. RY ( 9) C 7 0.00010 2.00658 + 274. RY (10) C 7 0.00004 3.54872 + 275. RY (11) C 7 0.00004 1.60538 + 276. RY (12) C 7 0.00003 3.34365 + 277. RY (13) C 7 0.00001 3.29358 + 278. RY (14) C 7 0.00001 3.00183 + 279. RY (15) C 7 0.00001 2.53321 + 280. RY (16) C 7 0.00000 3.21789 + 281. RY (17) C 7 0.00000 3.10642 + 282. RY (18) C 7 0.00000 3.48985 + 283. RY (19) C 7 0.00000 3.16116 + 284. RY (20) C 7 0.00000 11.72760 + 285. RY (21) C 7 0.00000 5.17537 + 286. RY (22) C 7 0.00000 3.18752 + 287. RY (23) C 7 0.00000 4.04025 + 288. RY (24) C 7 0.00000 9.62146 + 289. RY (25) C 7 0.00000 2.90130 + 290. RY (26) C 7 0.00000 2.02051 + 291. RY ( 1) C 8 0.00197 1.56132 + 292. RY ( 2) C 8 0.00110 1.24776 + 293. RY ( 3) C 8 0.00079 1.17384 + 294. RY ( 4) C 8 0.00047 1.79752 + 295. RY ( 5) C 8 0.00044 2.28173 + 296. RY ( 6) C 8 0.00025 2.46191 + 297. RY ( 7) C 8 0.00018 1.99739 + 298. RY ( 8) C 8 0.00015 1.57036 + 299. RY ( 9) C 8 0.00005 2.34480 + 300. RY (10) C 8 0.00004 1.85199 + 301. RY (11) C 8 0.00002 2.78857 + 302. RY (12) C 8 0.00002 2.76387 + 303. RY (13) C 8 0.00002 2.86821 + 304. RY (14) C 8 0.00001 4.33149 + 305. RY (15) C 8 0.00001 3.00097 + 306. RY (16) C 8 0.00000 2.20289 + 307. RY (17) C 8 0.00000 3.46855 + 308. RY (18) C 8 0.00000 5.24653 + 309. RY (19) C 8 0.00000 2.65218 + 310. RY (20) C 8 0.00000 3.47786 + 311. RY (21) C 8 0.00000 3.44570 + 312. RY (22) C 8 0.00000 3.34542 + 313. RY (23) C 8 0.00000 3.27163 + 314. RY (24) C 8 0.00000 8.32234 + 315. RY (25) C 8 0.00000 3.66502 + 316. RY (26) C 8 0.00000 13.37287 + 317. RY ( 1) C 9 0.00446 1.82827 + 318. RY ( 2) C 9 0.00201 1.63389 + 319. RY ( 3) C 9 0.00198 0.69898 + 320. RY ( 4) C 9 0.00059 2.65442 + 321. RY ( 5) C 9 0.00053 2.40504 + 322. RY ( 6) C 9 0.00033 3.17733 + 323. RY ( 7) C 9 0.00029 3.30468 + 324. RY ( 8) C 9 0.00021 2.76058 + 325. RY ( 9) C 9 0.00016 2.15727 + 326. RY (10) C 9 0.00013 3.09961 + 327. RY (11) C 9 0.00009 2.21464 + 328. RY (12) C 9 0.00006 3.44306 + 329. RY (13) C 9 0.00004 3.62127 + 330. RY (14) C 9 0.00002 2.17461 + 331. RY (15) C 9 0.00002 2.37752 + 332. RY (16) C 9 0.00001 2.96966 + 333. RY (17) C 9 0.00001 3.59923 + 334. RY (18) C 9 0.00001 3.63281 + 335. RY (19) C 9 0.00000 3.94173 + 336. RY (20) C 9 0.00000 3.74366 + 337. RY (21) C 9 0.00000 2.35406 + 338. RY (22) C 9 0.00000 2.71299 + 339. RY (23) C 9 0.00000 3.61468 + 340. RY (24) C 9 0.00000 3.17154 + 341. RY (25) C 9 0.00000 3.42832 + 342. RY (26) C 9 0.00000 19.61125 + 343. RY ( 1) C 10 0.00534 1.36826 + 344. RY ( 2) C 10 0.00223 1.29860 + 345. RY ( 3) C 10 0.00164 0.74983 + 346. RY ( 4) C 10 0.00074 1.99233 + 347. RY ( 5) C 10 0.00039 2.00919 + 348. RY ( 6) C 10 0.00033 2.36478 + 349. RY ( 7) C 10 0.00021 2.64749 + 350. RY ( 8) C 10 0.00009 1.99063 + 351. RY ( 9) C 10 0.00009 1.96988 + 352. RY (10) C 10 0.00004 3.71297 + 353. RY (11) C 10 0.00004 1.57712 + 354. RY (12) C 10 0.00003 3.06244 + 355. RY (13) C 10 0.00001 3.25542 + 356. RY (14) C 10 0.00001 2.67645 + 357. RY (15) C 10 0.00001 2.95189 + 358. RY (16) C 10 0.00000 3.21203 + 359. RY (17) C 10 0.00000 2.70188 + 360. RY (18) C 10 0.00000 3.86496 + 361. RY (19) C 10 0.00000 3.17768 + 362. RY (20) C 10 0.00000 11.95646 + 363. RY (21) C 10 0.00000 5.09977 + 364. RY (22) C 10 0.00000 3.19411 + 365. RY (23) C 10 0.00000 4.07959 + 366. RY (24) C 10 0.00000 9.48774 + 367. RY (25) C 10 0.00000 2.82323 + 368. RY (26) C 10 0.00000 2.08462 + 369. RY ( 1) C 11 0.00497 1.59562 + 370. RY ( 2) C 11 0.00405 1.03642 + 371. RY ( 3) C 11 0.00250 0.85605 + 372. RY ( 4) C 11 0.00050 1.29959 + 373. RY ( 5) C 11 0.00050 2.77570 + 374. RY ( 6) C 11 0.00044 1.57374 + 375. RY ( 7) C 11 0.00025 3.54069 + 376. RY ( 8) C 11 0.00020 1.13387 + 377. RY ( 9) C 11 0.00017 2.70722 + 378. RY (10) C 11 0.00009 2.75367 + 379. RY (11) C 11 0.00003 2.95844 + 380. RY (12) C 11 0.00001 3.05351 + 381. RY (13) C 11 0.00001 2.08847 + 382. RY (14) C 11 0.00001 3.09001 + 383. RY (15) C 11 0.00000 3.63241 + 384. RY (16) C 11 0.00000 2.10359 + 385. RY (17) C 11 0.00000 3.27484 + 386. RY (18) C 11 0.00000 4.65582 + 387. RY (19) C 11 0.00000 14.88638 + 388. RY (20) C 11 0.00000 2.90828 + 389. RY (21) C 11 0.00000 4.79436 + 390. RY (22) C 11 0.00000 3.02487 + 391. RY (23) C 11 0.00000 3.13711 + 392. RY (24) C 11 0.00000 4.06326 + 393. RY (25) C 11 0.00000 3.29964 + 394. RY (26) C 11 0.00000 3.24081 + 395. RY ( 1) I 12 0.00334 0.69109 + 396. RY ( 2) I 12 0.00092 0.99674 + 397. RY ( 3) I 12 0.00029 0.93287 + 398. RY ( 4) I 12 0.00014 1.16100 + 399. RY ( 5) I 12 0.00013 0.44269 + 400. RY ( 6) I 12 0.00005 0.89576 + 401. RY ( 7) I 12 0.00002 1.84623 + 402. RY ( 8) I 12 0.00001 1.03261 + 403. RY ( 9) I 12 0.00001 1.09505 + 404. RY (10) I 12 0.00001 1.56193 + 405. RY (11) I 12 0.00001 1.48990 + 406. RY (12) I 12 0.00001 1.51048 + 407. RY (13) I 12 0.00001 2.08291 + 408. RY (14) I 12 0.00000 2.17315 + 409. RY (15) I 12 0.00000 1.65309 + 410. RY (16) I 12 0.00000 1.50648 + 411. RY (17) I 12 0.00000 1.30604 + 412. RY (18) I 12 0.00000 1.42314 + 413. RY (19) I 12 0.00000 17.13823 + 414. RY (20) I 12 0.00000 94.48621 + 415. RY (21) I 12 0.00000 8.63171 + 416. RY (22) I 12 0.00000 2.10339 + 417. RY (23) I 12 0.00000 1.51736 + 418. RY (24) I 12 0.00000 35.03392 + 419. RY (25) I 12 0.00000 10.37583 + 420. RY (26) I 12 0.00000 3.28802 + 421. RY (27) I 12 0.00000 18.82999 + 422. RY (28) I 12 0.00000 1.37403 + 423. RY (29) I 12 0.00000 4.06621 + 424. RY (30) I 12 0.00000 4.93342 + 425. RY (31) I 12 0.00000 1.70475 + 426. RY (32) I 12 0.00000 4.34065 + 427. RY (33) I 12 0.00000 34.18484 + 428. RY (34) I 12 0.00000 1.93251 + 429. RY (35) I 12 0.00000 9.51461 + 430. RY (36) I 12 0.00000 32.80378 + 431. RY (37) I 12 0.00000 7.33252 + 432. RY ( 1) C 13 0.00529 1.40612 + 433. RY ( 2) C 13 0.00188 1.20275 + 434. RY ( 3) C 13 0.00161 0.69191 + 435. RY ( 4) C 13 0.00065 1.88962 + 436. RY ( 5) C 13 0.00040 1.92459 + 437. RY ( 6) C 13 0.00040 2.37804 + 438. RY ( 7) C 13 0.00013 2.65286 + 439. RY ( 8) C 13 0.00009 1.96924 + 440. RY ( 9) C 13 0.00006 3.03890 + 441. RY (10) C 13 0.00004 2.55471 + 442. RY (11) C 13 0.00001 3.60087 + 443. RY (12) C 13 0.00001 3.06197 + 444. RY (13) C 13 0.00000 2.68124 + 445. RY (14) C 13 0.00000 3.47815 + 446. RY (15) C 13 0.00000 1.77837 + 447. RY (16) C 13 0.00000 3.78419 + 448. RY (17) C 13 0.00000 2.47792 + 449. RY (18) C 13 0.00000 2.60513 + 450. RY (19) C 13 0.00000 3.50082 + 451. RY (20) C 13 0.00000 3.14005 + 452. RY (21) C 13 0.00000 4.46395 + 453. RY (22) C 13 0.00000 3.57284 + 454. RY (23) C 13 0.00000 7.12452 + 455. RY (24) C 13 0.00000 3.17415 + 456. RY (25) C 13 0.00000 2.78093 + 457. RY (26) C 13 0.00000 14.16029 + 458. RY ( 1) C 14 0.00386 1.72239 + 459. RY ( 2) C 14 0.00146 1.58395 + 460. RY ( 3) C 14 0.00115 0.56361 + 461. RY ( 4) C 14 0.00059 1.74704 + 462. RY ( 5) C 14 0.00037 3.01246 + 463. RY ( 6) C 14 0.00025 3.30308 + 464. RY ( 7) C 14 0.00013 2.36388 + 465. RY ( 8) C 14 0.00012 1.50233 + 466. RY ( 9) C 14 0.00008 1.88139 + 467. RY (10) C 14 0.00003 2.39128 + 468. RY (11) C 14 0.00002 3.26554 + 469. RY (12) C 14 0.00002 1.84905 + 470. RY (13) C 14 0.00001 3.26144 + 471. RY (14) C 14 0.00001 3.44675 + 472. RY (15) C 14 0.00001 2.05059 + 473. RY (16) C 14 0.00000 3.68867 + 474. RY (17) C 14 0.00000 1.92626 + 475. RY (18) C 14 0.00000 3.24987 + 476. RY (19) C 14 0.00000 17.93836 + 477. RY (20) C 14 0.00000 3.73025 + 478. RY (21) C 14 0.00000 3.26090 + 479. RY (22) C 14 0.00000 3.61962 + 480. RY (23) C 14 0.00000 4.56647 + 481. RY (24) C 14 0.00000 3.03901 + 482. RY (25) C 14 0.00000 3.68447 + 483. RY (26) C 14 0.00000 2.94361 + 484. RY ( 1) C 15 0.00508 1.56860 + 485. RY ( 2) C 15 0.00332 1.82781 + 486. RY ( 3) C 15 0.00149 0.69583 + 487. RY ( 4) C 15 0.00058 2.07511 + 488. RY ( 5) C 15 0.00047 2.36851 + 489. RY ( 6) C 15 0.00039 2.74317 + 490. RY ( 7) C 15 0.00036 2.84861 + 491. RY ( 8) C 15 0.00027 3.89086 + 492. RY ( 9) C 15 0.00015 3.16895 + 493. RY (10) C 15 0.00012 3.67854 + 494. RY (11) C 15 0.00009 2.55726 + 495. RY (12) C 15 0.00008 2.35046 + 496. RY (13) C 15 0.00005 2.09319 + 497. RY (14) C 15 0.00002 3.90835 + 498. RY (15) C 15 0.00002 2.80429 + 499. RY (16) C 15 0.00001 3.14541 + 500. RY (17) C 15 0.00001 2.88463 + 501. RY (18) C 15 0.00001 3.86334 + 502. RY (19) C 15 0.00000 5.17515 + 503. RY (20) C 15 0.00000 3.18182 + 504. RY (21) C 15 0.00000 2.23565 + 505. RY (22) C 15 0.00000 2.96594 + 506. RY (23) C 15 0.00000 7.88023 + 507. RY (24) C 15 0.00000 4.58665 + 508. RY (25) C 15 0.00000 3.32367 + 509. RY (26) C 15 0.00000 13.50479 + 510. RY ( 1) H 16 0.00054 0.61680 + 511. RY ( 2) H 16 0.00012 2.20167 + 512. RY ( 3) H 16 0.00010 2.12137 + 513. RY ( 4) H 16 0.00007 2.53993 + 514. RY ( 5) H 16 0.00001 3.02172 + 515. RY ( 1) H 17 0.00047 0.77386 + 516. RY ( 2) H 17 0.00012 2.21456 + 517. RY ( 3) H 17 0.00010 2.00161 + 518. RY ( 4) H 17 0.00006 2.59895 + 519. RY ( 5) H 17 0.00001 3.05905 + 520. RY ( 1) H 18 0.00074 0.67928 + 521. RY ( 2) H 18 0.00012 2.21857 + 522. RY ( 3) H 18 0.00010 2.15342 + 523. RY ( 4) H 18 0.00007 2.50303 + 524. RY ( 5) H 18 0.00001 3.05722 + 525. RY ( 1) H 19 0.00053 1.03213 + 526. RY ( 2) H 19 0.00013 2.46122 + 527. RY ( 3) H 19 0.00007 2.27704 + 528. RY ( 4) H 19 0.00002 2.42248 + 529. RY ( 5) H 19 0.00001 2.35499 + 530. RY ( 1) H 20 0.00053 1.03213 + 531. RY ( 2) H 20 0.00013 2.46122 + 532. RY ( 3) H 20 0.00007 2.27704 + 533. RY ( 4) H 20 0.00002 2.42246 + 534. RY ( 5) H 20 0.00001 2.35499 + 535. RY ( 1) H 21 0.00082 0.67641 + 536. RY ( 2) H 21 0.00013 2.21395 + 537. RY ( 3) H 21 0.00011 2.24455 + 538. RY ( 4) H 21 0.00007 2.44190 + 539. RY ( 5) H 21 0.00001 3.05395 + 540. RY ( 1) H 22 0.00064 0.64010 + 541. RY ( 2) H 22 0.00012 2.19735 + 542. RY ( 3) H 22 0.00010 2.16330 + 543. RY ( 4) H 22 0.00007 2.51019 + 544. RY ( 5) H 22 0.00001 3.01857 + 545. RY ( 1) H 23 0.00047 0.79185 + 546. RY ( 2) H 23 0.00013 2.21453 + 547. RY ( 3) H 23 0.00010 1.98094 + 548. RY ( 4) H 23 0.00006 2.60195 + 549. RY ( 5) H 23 0.00001 3.05838 + ------------------------------- + Total Lewis 171.16997 ( 98.3735%) + Valence non-Lewis 2.67433 ( 1.5370%) + Rydberg non-Lewis 0.15569 ( 0.0895%) + ------------------------------- + Total unit 1 174.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 12 3 END + BOND S 1 2 S 2 3 D 2 7 D 3 4 S 3 16 S 4 5 S 4 17 D 5 6 S 5 15 S 6 7 S 6 8 + S 7 18 S 8 9 S 8 19 S 8 20 S 9 10 D 9 15 D 10 11 S 10 21 S 11 12 + S 11 13 D 13 14 S 13 22 S 14 15 S 14 23 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.39685 1. CR ( 1)Br 1 + 2. 2.00000 -71.70963 2. CR ( 2)Br 1 + 3. 2.00000 -41.66907 4. CR ( 4)Br 1 + 4. 2.00000 -41.66233 6. CR ( 6)Br 1 + 5. 2.00000 -21.43715 7. CR ( 7)Br 1 + 6. 2.00000 -41.66219 8. CR ( 8)Br 1 + 7. 2.00000 -21.43698 9. CR ( 9)Br 1 + 8. 2.00000 -21.44434 5. CR ( 5)Br 1 + 9. 2.00000 -2.73443 12. CR (12)Br 1 + 10. 2.00000 -6.96259 25. CR ( 1) I 12 + 11. 2.00000 -4.97097 27. CR ( 3) I 12 + 12. 2.00000 -4.97066 28. CR ( 4) I 12 + 13. 2.00000 -4.98224 26. CR ( 2) I 12 + 14. 1.99999 -2.74300 11. CR (11)Br 1 + 15. 1.99999 -2.73731 14. CR (14)Br 1 + 16. 1.99999 -2.00327 31. CR ( 7) I 12 + 17. 1.99999 -2.74326 10. CR (10)Br 1 + 18. 1.99999 -10.35297 15. CR ( 1) C 2 + 19. 1.99999 -10.30644 16. CR ( 1) C 3 + 20. 1.99999 -10.34390 24. CR ( 1) C 11 + 21. 1.99999 -14.52643 3. CR ( 3)Br 1 + 22. 1.99999 -2.74340 13. CR (13)Br 1 + 23. 1.99999 -10.30688 17. CR ( 1) C 4 + 24. 1.99999 -10.30772 20. CR ( 1) C 7 + 25. 1.99999 -10.31065 21. CR ( 1) C 8 + 26. 1.99999 -10.30766 23. CR ( 1) C 10 + 27. 1.99999 -10.30639 34. CR ( 1) C 13 + 28. 1.99999 -10.30597 35. CR ( 1) C 14 + 29. 1.99999 -10.30863 18. CR ( 1) C 5 + 30. 1.99999 -10.31258 19. CR ( 1) C 6 + 31. 1.99999 -10.31170 22. CR ( 1) C 9 + 32. 1.99999 -2.01290 30. CR ( 6) I 12 + 33. 1.99999 -10.30875 36. CR ( 1) C 15 + 34. 1.99998 -2.01332 29. CR ( 5) I 12 + 35. 1.99998 -2.00652 33. CR ( 9) I 12 + 36. 1.99996 -2.01347 32. CR ( 8) I 12 + 37. 1.99339 -0.70373 40. LP ( 1) I 12 + 38. 1.99177 -0.75631 37. LP ( 1)Br 1 + 39. 1.98407 -0.71939 44. BD ( 1) C 2- C 3 + 40. 1.98370 -0.71736 68. BD ( 1) C 11- C 13 + 41. 1.98361 -0.64162 43. BD ( 1)Br 1- C 2 + 42. 1.98200 -0.71830 45. BD ( 1) C 2- C 7 + 43. 1.98160 -0.71614 64. BD ( 1) C 10- C 11 + 44. 1.98026 -0.69751 72. BD ( 1) C 14- C 15 + 45. 1.98022 -0.69795 50. BD ( 1) C 4- C 5 + 46. 1.97901 -0.58174 49. BD ( 1) C 3- H 16 + 47. 1.97901 -0.58381 51. BD ( 1) C 4- H 17 + 48. 1.97901 -0.57994 71. BD ( 1) C 13- H 22 + 49. 1.97883 -0.58232 66. BD ( 1) C 10- H 21 + 50. 1.97879 -0.58406 57. BD ( 1) C 7- H 18 + 51. 1.97871 -0.58295 73. BD ( 1) C 14- H 23 + 52. 1.97752 -0.57095 67. BD ( 1) C 11- I 12 + 53. 1.97709 -0.63441 56. BD ( 1) C 6- C 8 + 54. 1.97693 -0.63388 58. BD ( 1) C 8- C 9 + 55. 1.97643 -0.33943 41. LP ( 2) I 12 + 56. 1.97486 -0.70281 55. BD ( 1) C 6- C 7 + 57. 1.97480 -0.69599 47. BD ( 1) C 3- C 4 + 58. 1.97448 -0.70142 61. BD ( 1) C 9- C 10 + 59. 1.97446 -0.69459 69. BD ( 1) C 13- C 14 + 60. 1.97261 -0.37113 38. LP ( 2)Br 1 + 61. 1.97233 -0.65157 54. BD ( 1) C 5- C 15 + 62. 1.97089 -0.67621 52. BD ( 1) C 5- C 6 + 63. 1.97089 -0.67574 62. BD ( 1) C 9- C 15 + 64. 1.96209 -0.57030 59. BD ( 1) C 8- H 19 + 65. 1.96209 -0.57030 60. BD ( 1) C 8- H 20 + 66. 1.95124 -0.33676 42. LP ( 3) I 12 + 67. 1.94201 -0.36832 39. LP ( 3)Br 1 + 68. 1.68416 -0.33413 65. BD ( 2) C 10- C 11 + 69. 1.68258 -0.33647 46. BD ( 2) C 2- C 7 + 70. 1.67303 -0.32188 48. BD ( 2) C 3- C 4 + 71. 1.67055 -0.32064 70. BD ( 2) C 13- C 14 + 72. 1.60812 -0.30952 53. BD ( 2) C 5- C 6 + 73. 1.60714 -0.30905 63. BD ( 2) C 9- C 15 + 74. 0.39140 0.05043 77. BD*( 2) C 2- C 7 + 75. 0.38793 0.05370 96. BD*( 2) C 10- C 11 + 76. 0.38012 0.07202 84. BD*( 2) C 5- C 6 + 77. 0.37897 0.07255 94. BD*( 2) C 9- C 15 + 78. 0.32321 0.06676 79. BD*( 2) C 3- C 4 + 79. 0.32213 0.06780 101. BD*( 2) C 13- C 14 + 80. 0.02903 0.16734 74. BD*( 1)Br 1- C 2 + 81. 0.02873 0.13409 98. BD*( 1) C 11- I 12 + 82. 0.02691 0.59819 75. BD*( 1) C 2- C 3 + 83. 0.02574 0.60057 76. BD*( 1) C 2- C 7 + 84. 0.02548 0.60525 93. BD*( 1) C 9- C 15 + 85. 0.02546 0.60641 99. BD*( 1) C 11- C 13 + 86. 0.02540 0.60448 83. BD*( 1) C 5- C 6 + 87. 0.02517 0.53254 85. BD*( 1) C 5- C 15 + 88. 0.02420 0.60829 95. BD*( 1) C 10- C 11 + 89. 0.02150 0.63330 92. BD*( 1) C 9- C 10 + 90. 0.02021 0.63375 86. BD*( 1) C 6- C 7 + 91. 0.01978 0.63122 103. BD*( 1) C 14- C 15 + 92. 0.01976 0.63044 81. BD*( 1) C 4- C 5 + 93. 0.01604 0.46907 97. BD*( 1) C 10- H 21 + 94. 0.01567 0.45288 89. BD*( 1) C 8- C 9 + 95. 0.01557 0.45281 87. BD*( 1) C 6- C 8 + 96. 0.01491 0.46907 88. BD*( 1) C 7- H 18 + 97. 0.01475 0.62375 100. BD*( 1) C 13- C 14 + 98. 0.01453 0.42597 90. BD*( 1) C 8- H 19 + 99. 0.01453 0.42597 91. BD*( 1) C 8- H 20 + 100. 0.01409 0.47536 102. BD*( 1) C 13- H 22 + 101. 0.01342 0.47815 104. BD*( 1) C 14- H 23 + 102. 0.01337 0.62452 78. BD*( 1) C 3- C 4 + 103. 0.01330 0.47813 82. BD*( 1) C 4- H 17 + 104. 0.01300 0.47531 80. BD*( 1) C 3- H 16 + 105. 0.00534 1.36826 343. RY ( 1) C 10 + 106. 0.00529 1.40612 432. RY ( 1) C 13 + 107. 0.00511 1.57623 213. RY ( 1) C 5 + 108. 0.00508 1.56860 484. RY ( 1) C 15 + 109. 0.00507 1.42004 135. RY ( 1) C 2 + 110. 0.00497 1.59562 369. RY ( 1) C 11 + 111. 0.00466 1.13369 136. RY ( 2) C 2 + 112. 0.00463 1.41059 265. RY ( 1) C 7 + 113. 0.00462 1.45786 161. RY ( 1) C 3 + 114. 0.00446 1.82827 317. RY ( 1) C 9 + 115. 0.00420 1.86249 239. RY ( 1) C 6 + 116. 0.00405 1.03642 370. RY ( 2) C 11 + 117. 0.00386 1.72239 458. RY ( 1) C 14 + 118. 0.00371 1.73647 187. RY ( 1) C 4 + 119. 0.00334 0.69109 395. RY ( 1) I 12 + 120. 0.00334 0.74844 105. RY ( 1)Br 1 + 121. 0.00332 1.82781 485. RY ( 2) C 15 + 122. 0.00329 1.83034 214. RY ( 2) C 5 + 123. 0.00273 0.99594 137. RY ( 3) C 2 + 124. 0.00250 0.85605 371. RY ( 3) C 11 + 125. 0.00226 1.33617 266. RY ( 2) C 7 + 126. 0.00223 1.29860 344. RY ( 2) C 10 + 127. 0.00203 1.60334 240. RY ( 2) C 6 + 128. 0.00201 1.63389 318. RY ( 2) C 9 + 129. 0.00200 1.24445 162. RY ( 2) C 3 + 130. 0.00198 0.69898 319. RY ( 3) C 9 + 131. 0.00197 1.56132 291. RY ( 1) C 8 + 132. 0.00188 1.20275 433. RY ( 2) C 13 + 133. 0.00183 0.73391 241. RY ( 3) C 6 + 134. 0.00164 0.74983 345. RY ( 3) C 10 + 135. 0.00161 0.69191 434. RY ( 3) C 13 + 136. 0.00149 0.69583 486. RY ( 3) C 15 + 137. 0.00149 1.52187 188. RY ( 2) C 4 + 138. 0.00146 1.58395 459. RY ( 2) C 14 + 139. 0.00140 0.73197 215. RY ( 3) C 5 + 140. 0.00135 0.65831 163. RY ( 3) C 3 + 141. 0.00134 0.73602 267. RY ( 3) C 7 + 142. 0.00117 1.01498 106. RY ( 2)Br 1 + 143. 0.00115 0.56361 460. RY ( 3) C 14 + 144. 0.00110 1.24776 292. RY ( 2) C 8 + 145. 0.00108 0.56985 189. RY ( 3) C 4 + 146. 0.00092 0.99674 396. RY ( 2) I 12 + 147. 0.00083 1.86643 268. RY ( 4) C 7 + 148. 0.00082 0.67641 535. RY ( 1) H 21 + 149. 0.00079 1.17384 293. RY ( 3) C 8 + 150. 0.00074 1.99233 346. RY ( 4) C 10 + 151. 0.00074 0.67928 520. RY ( 1) H 18 + 152. 0.00073 1.68308 164. RY ( 4) C 3 + 153. 0.00065 1.88962 435. RY ( 4) C 13 + 154. 0.00064 0.64010 540. RY ( 1) H 22 + 155. 0.00063 2.55022 242. RY ( 4) C 6 + 156. 0.00063 1.72279 190. RY ( 4) C 4 + 157. 0.00059 1.74704 461. RY ( 4) C 14 + 158. 0.00059 2.65442 320. RY ( 4) C 9 + 159. 0.00058 2.07511 487. RY ( 4) C 15 + 160. 0.00057 1.03558 138. RY ( 4) C 2 + 161. 0.00054 2.17081 216. RY ( 4) C 5 + 162. 0.00054 0.61680 510. RY ( 1) H 16 + 163. 0.00053 2.44166 243. RY ( 5) C 6 + 164. 0.00053 2.40504 321. RY ( 5) C 9 + 165. 0.00053 1.03213 525. RY ( 1) H 19 + 166. 0.00053 1.03213 530. RY ( 1) H 20 + 167. 0.00052 1.71357 139. RY ( 5) C 2 + 168. 0.00050 2.75128 140. RY ( 6) C 2 + 169. 0.00050 1.29959 372. RY ( 4) C 11 + 170. 0.00050 2.77570 373. RY ( 5) C 11 + 171. 0.00047 0.77386 515. RY ( 1) H 17 + 172. 0.00047 1.79752 294. RY ( 4) C 8 + 173. 0.00047 0.79185 545. RY ( 1) H 23 + 174. 0.00047 2.36851 488. RY ( 5) C 15 + 175. 0.00045 2.31967 217. RY ( 5) C 5 + 176. 0.00044 1.57374 374. RY ( 6) C 11 + 177. 0.00044 2.28173 295. RY ( 5) C 8 + 178. 0.00040 1.92459 436. RY ( 5) C 13 + 179. 0.00040 2.37804 437. RY ( 6) C 13 + 180. 0.00039 2.00919 347. RY ( 5) C 10 + 181. 0.00039 2.74317 489. RY ( 6) C 15 + 182. 0.00038 2.61583 165. RY ( 5) C 3 + 183. 0.00038 2.78621 218. RY ( 6) C 5 + 184. 0.00037 3.02237 191. RY ( 5) C 4 + 185. 0.00037 3.01246 462. RY ( 5) C 14 + 186. 0.00036 2.84861 490. RY ( 7) C 15 + 187. 0.00033 1.88981 269. RY ( 5) C 7 + 188. 0.00033 3.17733 322. RY ( 6) C 9 + 189. 0.00033 2.57639 270. RY ( 6) C 7 + 190. 0.00033 2.36478 348. RY ( 6) C 10 + 191. 0.00033 2.79364 219. RY ( 7) C 5 + 192. 0.00032 3.25295 244. RY ( 6) C 6 + 193. 0.00032 1.84410 166. RY ( 6) C 3 + 194. 0.00030 0.88655 141. RY ( 7) C 2 + 195. 0.00029 3.30468 323. RY ( 7) C 9 + 196. 0.00028 3.27580 245. RY ( 7) C 6 + 197. 0.00029 0.93287 397. RY ( 3) I 12 + 198. 0.00027 3.89086 491. RY ( 8) C 15 + 199. 0.00027 3.90580 220. RY ( 8) C 5 + 200. 0.00026 3.59656 142. RY ( 8) C 2 + 201. 0.00025 3.32221 192. RY ( 6) C 4 + 202. 0.00025 3.30308 463. RY ( 6) C 14 + 203. 0.00025 3.54069 375. RY ( 7) C 11 + 204. 0.00025 2.46191 296. RY ( 6) C 8 + 205. 0.00023 3.16019 143. RY ( 9) C 2 + 206. 0.00022 2.51630 271. RY ( 7) C 7 + 207. 0.00022 0.84909 107. RY ( 3)Br 1 + 208. 0.00021 2.76058 324. RY ( 8) C 9 + 209. 0.00021 2.64749 349. RY ( 7) C 10 + 210. 0.00020 2.81906 246. RY ( 8) C 6 + 211. 0.00020 1.13387 376. RY ( 8) C 11 + 212. 0.00018 1.99739 297. RY ( 7) C 8 + 213. 0.00017 2.70722 377. RY ( 9) C 11 + 214. 0.00016 0.99149 108. RY ( 4)Br 1 + 215. 0.00016 2.13862 247. RY ( 9) C 6 + 216. 0.00016 2.15727 325. RY ( 9) C 9 + 217. 0.00015 2.52129 167. RY ( 7) C 3 + 218. 0.00015 3.07723 221. RY ( 9) C 5 + 219. 0.00015 3.16895 492. RY ( 9) C 15 + 220. 0.00015 1.57036 298. RY ( 8) C 8 + 221. 0.00014 1.16100 398. RY ( 4) I 12 + 222. 0.00014 1.84129 272. RY ( 8) C 7 + 223. 0.00013 0.44269 399. RY ( 5) I 12 + 224. 0.00013 1.75367 168. RY ( 8) C 3 + 225. 0.00013 2.46122 526. RY ( 2) H 19 + 226. 0.00013 2.46122 531. RY ( 2) H 20 + 227. 0.00013 2.36388 464. RY ( 7) C 14 + 228. 0.00013 3.09961 326. RY (10) C 9 + 229. 0.00013 2.65286 438. RY ( 7) C 13 + 230. 0.00013 3.16063 248. RY (10) C 6 + 231. 0.00012 1.50233 465. RY ( 8) C 14 + 232. 0.00013 2.21395 536. RY ( 2) H 21 + 233. 0.00013 2.21453 546. RY ( 2) H 23 + 234. 0.00012 2.21456 516. RY ( 2) H 17 + 235. 0.00012 3.77744 222. RY (10) C 5 + 236. 0.00012 2.21857 521. RY ( 2) H 18 + 237. 0.00012 3.67854 493. RY (10) C 15 + 238. 0.00012 1.54653 193. RY ( 7) C 4 + 239. 0.00012 2.19735 541. RY ( 2) H 22 + 240. 0.00012 0.51333 109. RY ( 5)Br 1 + 241. 0.00012 2.44477 194. RY ( 8) C 4 + 242. 0.00012 2.20167 511. RY ( 2) H 16 + 243. 0.00011 2.24455 537. RY ( 3) H 21 + 244. 0.00010 2.00658 273. RY ( 9) C 7 + 245. 0.00010 2.00161 517. RY ( 3) H 17 + 246. 0.00010 2.15342 522. RY ( 3) H 18 + 247. 0.00010 1.98094 547. RY ( 3) H 23 + 248. 0.00010 2.12137 512. RY ( 3) H 16 + 249. 0.00010 2.16330 542. RY ( 3) H 22 + 250. 0.00009 1.99063 350. RY ( 8) C 10 + 251. 0.00009 1.96988 351. RY ( 9) C 10 + 252. 0.00009 2.75367 378. RY (10) C 11 + 253. 0.00009 2.55726 494. RY (11) C 15 + 254. 0.00009 2.50439 223. RY (11) C 5 + 255. 0.00009 2.21464 327. RY (11) C 9 + 256. 0.00009 1.96924 439. RY ( 8) C 13 + 257. 0.00008 1.88139 466. RY ( 9) C 14 + 258. 0.00008 2.32592 224. RY (12) C 5 + 259. 0.00008 2.20284 144. RY (10) C 2 + 260. 0.00008 2.61176 249. RY (11) C 6 + 261. 0.00008 2.35046 495. RY (12) C 15 + 262. 0.00007 2.11138 195. RY ( 9) C 4 + 263. 0.00007 2.51019 543. RY ( 4) H 22 + 264. 0.00007 2.53993 513. RY ( 4) H 16 + 265. 0.00007 2.50303 523. RY ( 4) H 18 + 266. 0.00007 2.27704 527. RY ( 3) H 19 + 267. 0.00007 2.27704 532. RY ( 3) H 20 + 268. 0.00007 2.44190 538. RY ( 4) H 21 + 269. 0.00006 3.44306 328. RY (12) C 9 + 270. 0.00006 3.04852 169. RY ( 9) C 3 + 271. 0.00006 3.03610 250. RY (12) C 6 + 272. 0.00006 3.03890 440. RY ( 9) C 13 + 273. 0.00006 2.59895 518. RY ( 4) H 17 + 274. 0.00006 2.60195 548. RY ( 4) H 23 + 275. 0.00005 2.34480 299. RY ( 9) C 8 + 276. 0.00005 2.67961 170. RY (10) C 3 + 277. 0.00005 2.10371 225. RY (13) C 5 + 278. 0.00005 0.89576 400. RY ( 6) I 12 + 279. 0.00005 2.09319 496. RY (13) C 15 + 280. 0.00004 3.54872 274. RY (10) C 7 + 281. 0.00004 3.66239 251. RY (13) C 6 + 282. 0.00004 3.71297 352. RY (10) C 10 + 283. 0.00004 1.57712 353. RY (11) C 10 + 284. 0.00004 2.55471 441. RY (10) C 13 + 285. 0.00004 1.60538 275. RY (11) C 7 + 286. 0.00004 3.62127 329. RY (13) C 9 + 287. 0.00004 1.85199 300. RY (10) C 8 + 288. 0.00003 1.23204 110. RY ( 6)Br 1 + 289. 0.00003 2.39128 467. RY (10) C 14 + 290. 0.00003 2.31962 196. RY (10) C 4 + 291. 0.00003 2.83223 145. RY (11) C 2 + 292. 0.00003 3.34365 276. RY (12) C 7 + 293. 0.00003 2.95844 379. RY (11) C 11 + 294. 0.00003 3.06244 354. RY (12) C 10 + 295. 0.00002 2.17461 330. RY (14) C 9 + 296. 0.00002 3.21581 197. RY (11) C 4 + 297. 0.00002 1.84623 401. RY ( 7) I 12 + 298. 0.00002 3.26554 468. RY (11) C 14 + 299. 0.00002 3.73217 226. RY (14) C 5 + 300. 0.00002 2.14746 252. RY (14) C 6 + 301. 0.00002 1.14630 111. RY ( 7)Br 1 + 302. 0.00002 2.82530 227. RY (15) C 5 + 303. 0.00002 2.78857 301. RY (11) C 8 + 304. 0.00002 3.90835 497. RY (14) C 15 + 305. 0.00002 2.76387 302. RY (12) C 8 + 306. 0.00002 2.86821 303. RY (13) C 8 + 307. 0.00002 2.80429 498. RY (15) C 15 + 308. 0.00002 2.42248 528. RY ( 4) H 19 + 309. 0.00002 2.42246 533. RY ( 4) H 20 + 310. 0.00001 2.74973 198. RY (12) C 4 + 311. 0.00002 2.37076 253. RY (15) C 6 + 312. 0.00002 2.37752 331. RY (15) C 9 + 313. 0.00002 1.84905 469. RY (12) C 14 + 314. 0.00001 3.69247 228. RY (16) C 5 + 315. 0.00001 3.07816 254. RY (16) C 6 + 316. 0.00001 3.29358 277. RY (13) C 7 + 317. 0.00001 4.33149 304. RY (14) C 8 + 318. 0.00001 2.96966 332. RY (16) C 9 + 319. 0.00001 3.25542 355. RY (13) C 10 + 320. 0.00001 3.26144 470. RY (13) C 14 + 321. 0.00001 3.14541 499. RY (16) C 15 + 322. 0.00001 3.49808 171. RY (11) C 3 + 323. 0.00001 2.35105 199. RY (13) C 4 + 324. 0.00001 3.00097 305. RY (15) C 8 + 325. 0.00001 1.03261 402. RY ( 8) I 12 + 326. 0.00001 1.48942 112. RY ( 8)Br 1 + 327. 0.00001 2.84664 146. RY (12) C 2 + 328. 0.00001 3.05351 380. RY (12) C 11 + 329. 0.00001 1.09505 403. RY ( 9) I 12 + 330. 0.00001 3.60087 442. RY (11) C 13 + 331. 0.00001 2.90466 147. RY (13) C 2 + 332. 0.00001 2.39678 229. RY (17) C 5 + 333. 0.00001 3.52130 255. RY (17) C 6 + 334. 0.00001 3.00183 278. RY (14) C 7 + 335. 0.00001 3.59923 333. RY (17) C 9 + 336. 0.00001 2.67645 356. RY (14) C 10 + 337. 0.00001 1.56193 404. RY (10) I 12 + 338. 0.00001 2.88463 500. RY (17) C 15 + 339. 0.00001 3.05395 539. RY ( 5) H 21 + 340. 0.00001 3.01857 544. RY ( 5) H 22 + 341. 0.00001 1.01876 113. RY ( 9)Br 1 + 342. 0.00001 1.41839 114. RY (10)Br 1 + 343. 0.00001 3.55729 200. RY (14) C 4 + 344. 0.00001 2.28120 148. RY (14) C 2 + 345. 0.00001 1.93552 201. RY (15) C 4 + 346. 0.00001 4.00642 230. RY (18) C 5 + 347. 0.00001 3.58898 256. RY (18) C 6 + 348. 0.00001 2.53321 279. RY (15) C 7 + 349. 0.00001 2.95189 357. RY (15) C 10 + 350. 0.00001 2.08847 381. RY (13) C 11 + 351. 0.00001 3.09001 382. RY (14) C 11 + 352. 0.00001 1.48990 405. RY (11) I 12 + 353. 0.00001 1.51048 406. RY (12) I 12 + 354. 0.00001 3.02172 514. RY ( 5) H 16 + 355. 0.00001 3.05722 524. RY ( 5) H 18 + 356. 0.00000 3.79265 115. RY (11)Br 1 + 357. 0.00000 1.77210 116. RY (12)Br 1 + 358. 0.00000 2.13374 117. RY (13)Br 1 + 359. 0.00000 2.32612 149. RY (15) C 2 + 360. 0.00000 3.71157 150. RY (16) C 2 + 361. 0.00000 2.33796 118. RY (14)Br 1 + 362. 0.00000 2.29085 119. RY (15)Br 1 + 363. 0.00000 2.82892 120. RY (16)Br 1 + 364. 0.00000 2.83359 121. RY (17)Br 1 + 365. 0.00000 2.32032 122. RY (18)Br 1 + 366. 0.00000 1.68137 123. RY (19)Br 1 + 367. 0.00000 2.61360 124. RY (20)Br 1 + 368. 0.00000 1.44162 125. RY (21)Br 1 + 369. 0.00000 3.58697 126. RY (22)Br 1 + 370. 0.00000 5.05401 127. RY (23)Br 1 + 371. 0.00000 1.72483 128. RY (24)Br 1 + 372. 0.00000 3.90943 129. RY (25)Br 1 + 373. 0.00000 2.55837 130. RY (26)Br 1 + 374. 0.00000 2.92385 131. RY (27)Br 1 + 375. 0.00000 2.00525 132. RY (28)Br 1 + 376. 0.00000 2.24170 133. RY (29)Br 1 + 377. 0.00000 2.40853 134. RY (30)Br 1 + 378. 0.00000 2.12215 151. RY (17) C 2 + 379. 0.00000 4.46987 152. RY (18) C 2 + 380. 0.00000 4.34755 153. RY (19) C 2 + 381. 0.00000 2.47881 172. RY (12) C 3 + 382. 0.00000 1.72315 173. RY (13) C 3 + 383. 0.00000 2.77802 174. RY (14) C 3 + 384. 0.00000 3.97020 175. RY (15) C 3 + 385. 0.00000 3.87430 202. RY (16) C 4 + 386. 0.00000 3.21789 280. RY (16) C 7 + 387. 0.00000 2.20289 306. RY (16) C 8 + 388. 0.00001 3.63281 334. RY (18) C 9 + 389. 0.00000 3.29425 154. RY (20) C 2 + 390. 0.00000 3.02297 155. RY (21) C 2 + 391. 0.00000 4.05986 156. RY (22) C 2 + 392. 0.00000 2.62278 157. RY (23) C 2 + 393. 0.00000 3.40979 158. RY (24) C 2 + 394. 0.00000 15.45538 159. RY (25) C 2 + 395. 0.00000 3.62060 160. RY (26) C 2 + 396. 0.00000 4.33781 176. RY (16) C 3 + 397. 0.00000 3.44815 177. RY (17) C 3 + 398. 0.00000 1.89983 203. RY (17) C 4 + 399. 0.00000 2.25169 178. RY (18) C 3 + 400. 0.00000 2.67859 179. RY (19) C 3 + 401. 0.00000 3.51626 180. RY (20) C 3 + 402. 0.00000 3.23392 181. RY (21) C 3 + 403. 0.00000 6.73362 182. RY (22) C 3 + 404. 0.00000 7.52671 183. RY (23) C 3 + 405. 0.00000 3.10704 184. RY (24) C 3 + 406. 0.00000 3.04652 185. RY (25) C 3 + 407. 0.00000 10.98973 186. RY (26) C 3 + 408. 0.00000 3.25577 204. RY (18) C 4 + 409. 0.00000 16.88815 205. RY (19) C 4 + 410. 0.00000 3.80895 206. RY (20) C 4 + 411. 0.00000 3.23072 207. RY (21) C 4 + 412. 0.00000 3.72094 208. RY (22) C 4 + 413. 0.00000 4.94777 209. RY (23) C 4 + 414. 0.00000 3.07890 210. RY (24) C 4 + 415. 0.00000 3.62652 211. RY (25) C 4 + 416. 0.00000 5.08974 231. RY (19) C 5 + 417. 0.00000 3.00557 212. RY (26) C 4 + 418. 0.00000 2.22896 232. RY (20) C 5 + 419. 0.00000 2.93173 233. RY (21) C 5 + 420. 0.00000 7.11626 234. RY (22) C 5 + 421. 0.00000 4.27778 235. RY (23) C 5 + 422. 0.00000 3.20897 236. RY (24) C 5 + 423. 0.00000 3.31366 237. RY (25) C 5 + 424. 0.00000 14.75594 238. RY (26) C 5 + 425. 0.00000 2.26275 257. RY (19) C 6 + 426. 0.00000 3.71473 258. RY (20) C 6 + 427. 0.00000 3.10642 281. RY (17) C 7 + 428. 0.00000 3.48985 282. RY (18) C 7 + 429. 0.00000 3.46855 307. RY (17) C 8 + 430. 0.00000 3.21203 358. RY (16) C 10 + 431. 0.00001 2.08291 407. RY (13) I 12 + 432. 0.00001 3.06197 443. RY (12) C 13 + 433. 0.00001 3.44675 471. RY (14) C 14 + 434. 0.00001 2.05059 472. RY (15) C 14 + 435. 0.00001 3.86334 501. RY (18) C 15 + 436. 0.00001 3.05905 519. RY ( 5) H 17 + 437. 0.00001 2.35499 529. RY ( 5) H 19 + 438. 0.00001 2.35499 534. RY ( 5) H 20 + 439. 0.00001 3.05838 549. RY ( 5) H 23 + 440. 0.00000 3.63241 383. RY (15) C 11 + 441. 0.00000 3.83356 259. RY (21) C 6 + 442. 0.00000 3.04558 260. RY (22) C 6 + 443. 0.00000 5.28359 261. RY (23) C 6 + 444. 0.00000 2.90419 262. RY (24) C 6 + 445. 0.00000 3.43824 263. RY (25) C 6 + 446. 0.00000 17.87551 264. RY (26) C 6 + 447. 0.00000 3.16116 283. RY (19) C 7 + 448. 0.00000 11.72760 284. RY (20) C 7 + 449. 0.00000 5.17537 285. RY (21) C 7 + 450. 0.00000 3.18752 286. RY (22) C 7 + 451. 0.00000 4.04025 287. RY (23) C 7 + 452. 0.00000 9.62146 288. RY (24) C 7 + 453. 0.00000 2.90130 289. RY (25) C 7 + 454. 0.00000 2.02051 290. RY (26) C 7 + 455. 0.00000 5.24653 308. RY (18) C 8 + 456. 0.00000 2.65218 309. RY (19) C 8 + 457. 0.00000 3.47786 310. RY (20) C 8 + 458. 0.00000 3.44570 311. RY (21) C 8 + 459. 0.00000 3.34542 312. RY (22) C 8 + 460. 0.00000 3.27163 313. RY (23) C 8 + 461. 0.00000 8.32234 314. RY (24) C 8 + 462. 0.00000 3.66502 315. RY (25) C 8 + 463. 0.00000 13.37287 316. RY (26) C 8 + 464. 0.00000 3.94173 335. RY (19) C 9 + 465. 0.00000 3.74366 336. RY (20) C 9 + 466. 0.00000 2.70188 359. RY (17) C 10 + 467. 0.00000 3.86496 360. RY (18) C 10 + 468. 0.00000 2.35406 337. RY (21) C 9 + 469. 0.00000 2.71299 338. RY (22) C 9 + 470. 0.00000 3.61468 339. RY (23) C 9 + 471. 0.00000 3.17154 340. RY (24) C 9 + 472. 0.00000 3.42832 341. RY (25) C 9 + 473. 0.00000 19.61125 342. RY (26) C 9 + 474. 0.00000 3.17768 361. RY (19) C 10 + 475. 0.00000 11.95646 362. RY (20) C 10 + 476. 0.00000 5.09977 363. RY (21) C 10 + 477. 0.00000 2.10359 384. RY (16) C 11 + 478. 0.00000 3.27484 385. RY (17) C 11 + 479. 0.00000 4.65582 386. RY (18) C 11 + 480. 0.00000 2.17315 408. RY (14) I 12 + 481. 0.00000 1.65309 409. RY (15) I 12 + 482. 0.00000 2.68124 444. RY (13) C 13 + 483. 0.00000 3.68867 473. RY (16) C 14 + 484. 0.00000 3.19411 364. RY (22) C 10 + 485. 0.00000 4.07959 365. RY (23) C 10 + 486. 0.00000 9.48774 366. RY (24) C 10 + 487. 0.00000 2.82323 367. RY (25) C 10 + 488. 0.00000 2.08462 368. RY (26) C 10 + 489. 0.00000 14.88638 387. RY (19) C 11 + 490. 0.00000 2.90828 388. RY (20) C 11 + 491. 0.00000 4.79436 389. RY (21) C 11 + 492. 0.00000 3.02487 390. RY (22) C 11 + 493. 0.00000 3.13711 391. RY (23) C 11 + 494. 0.00000 1.50648 410. RY (16) I 12 + 495. 0.00000 4.06326 392. RY (24) C 11 + 496. 0.00000 3.29964 393. RY (25) C 11 + 497. 0.00000 3.24081 394. RY (26) C 11 + 498. 0.00000 1.30604 411. RY (17) I 12 + 499. 0.00000 1.42314 412. RY (18) I 12 + 500. 0.00000 17.13823 413. RY (19) I 12 + 501. 0.00000 94.48621 414. RY (20) I 12 + 502. 0.00000 8.63171 415. RY (21) I 12 + 503. 0.00000 2.10339 416. RY (22) I 12 + 504. 0.00000 1.51736 417. RY (23) I 12 + 505. 0.00000 3.47815 445. RY (14) C 13 + 506. 0.00000 1.77837 446. RY (15) C 13 + 507. 0.00000 3.78419 447. RY (16) C 13 + 508. 0.00000 35.03392 418. RY (24) I 12 + 509. 0.00000 10.37583 419. RY (25) I 12 + 510. 0.00000 3.28802 420. RY (26) I 12 + 511. 0.00000 18.82999 421. RY (27) I 12 + 512. 0.00000 1.37403 422. RY (28) I 12 + 513. 0.00000 4.06621 423. RY (29) I 12 + 514. 0.00000 4.93342 424. RY (30) I 12 + 515. 0.00000 1.70475 425. RY (31) I 12 + 516. 0.00000 4.34065 426. RY (32) I 12 + 517. 0.00000 34.18484 427. RY (33) I 12 + 518. 0.00000 1.93251 428. RY (34) I 12 + 519. 0.00000 9.51461 429. RY (35) I 12 + 520. 0.00000 32.80378 430. RY (36) I 12 + 521. 0.00000 7.33252 431. RY (37) I 12 + 522. 0.00000 2.47792 448. RY (17) C 13 + 523. 0.00000 2.60513 449. RY (18) C 13 + 524. 0.00000 3.50082 450. RY (19) C 13 + 525. 0.00000 3.14005 451. RY (20) C 13 + 526. 0.00000 4.46395 452. RY (21) C 13 + 527. 0.00000 3.57284 453. RY (22) C 13 + 528. 0.00000 1.92626 474. RY (17) C 14 + 529. 0.00000 7.12452 454. RY (23) C 13 + 530. 0.00000 3.17415 455. RY (24) C 13 + 531. 0.00000 2.78093 456. RY (25) C 13 + 532. 0.00000 14.16029 457. RY (26) C 13 + 533. 0.00000 3.24987 475. RY (18) C 14 + 534. 0.00000 17.93836 476. RY (19) C 14 + 535. 0.00000 3.73025 477. RY (20) C 14 + 536. 0.00000 3.26090 478. RY (21) C 14 + 537. 0.00000 3.61962 479. RY (22) C 14 + 538. 0.00000 4.56647 480. RY (23) C 14 + 539. 0.00000 3.03901 481. RY (24) C 14 + 540. 0.00000 3.68447 482. RY (25) C 14 + 541. 0.00000 5.17515 502. RY (19) C 15 + 542. 0.00000 3.18182 503. RY (20) C 15 + 543. 0.00000 2.94361 483. RY (26) C 14 + 544. 0.00000 2.23565 504. RY (21) C 15 + 545. 0.00000 2.96594 505. RY (22) C 15 + 546. 0.00000 7.88023 506. RY (23) C 15 + 547. 0.00000 4.58665 507. RY (24) C 15 + 548. 0.00000 3.32367 508. RY (25) C 15 + 549. 0.00000 13.50479 509. RY (26) C 15 + + NBO analysis completed in 13.91 CPU seconds (14 wall seconds) + Maximum scratch memory used by NBO was 3229105 words (24.64 MB) + Maximum scratch memory used by G16NBO was 464406 words (3.54 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2162987.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2162987.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr35_wb97xd_popncreated by GaussianPrep + NAtoms= 23 NBasis= 549 NBsUse= 549 ICharg= 0 Multip= 1 NE= 146 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 549 LenBuf= 2048 NRI=1 N= 549 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 301401 LenBuf= 2048 NRI=1 N= 549 549 + Store file 10524 Len= 301401. + NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 2048 NRI=1 N= 23 + Recovered energy= -3372.21756015 dipole= -0.058869216235 0.040619524103 0.000001080237 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C13H8Br1I1\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr35_wb97xd_popn + created by GaussianPrep\\0,1\Br,0,5.886194,-0.308653,-0.000003\C,0,4.0 + 32178,0.086996,0.000001\C,0,3.625638,1.41484,0.000001\C,0,2.273431,1.7 + 18984,0.000004\C,0,1.348877,0.68652,0.000004\C,0,1.774122,-0.644528,0. + 000002\C,0,3.119543,-0.957789,0.\C,0,0.586907,-1.572513,0.000005\C,0,- + 0.575714,-0.613558,0.000004\C,0,-1.929071,-0.891107,0.000003\C,0,-2.82 + 0108,0.174766,0.000001\I,0,-4.877713,-0.20894,-0.000002\C,0,-2.37293,1 + .491477,-0.000001\C,0,-1.013073,1.761246,-0.000001\C,0,-0.115505,0.705 + 597,0.000003\H,0,4.364849,2.203878,0.\H,0,1.955037,2.754079,0.000005\H + ,0,3.460028,-1.98491,-0.000002\H,0,0.578557,-2.22164,0.879233\H,0,0.57 + 8555,-2.221649,-0.879215\H,0,-2.287702,-1.912338,0.000002\H,0,-3.08471 + 4,2.305668,-0.000001\H,0,-0.668349,2.787972,-0.000003\\Version=ES64L-G + 16RevC.01\State=1-A\HF=-3372.2175602\RMSD=4.795e-09\Dipole=-0.0588692, + 0.0406195,0.0000011\Quadrupole=-8.7994285,10.6765533,-1.8771247,0.5688 + 315,0.0000031,-0.0000036\PG=C01 [X(C13H8Br1I1)]\\@ + The archive entry for this job was punched. + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + Job cpu time: 0 days 1 hours 58 minutes 55.3 seconds. + Elapsed time: 0 days 0 hours 5 minutes 0.1 seconds. + File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 16 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 03:18:39 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr37_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr37_wb97xd_popn.log new file mode 100644 index 0000000..e6f2cfb --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr37_wb97xd_popn.log @@ -0,0 +1,4427 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr37_wb97xd_popn.com + Output=arbr37_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2177969.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2177970. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr37_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr37_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -2.65045 -0.21787 0. + C -0.79086 0.15955 0. + C -0.37051 1.48205 0. + C 0.98605 1.77454 0. + C 1.89923 0.73212 0. + C 1.45717 -0.59557 0. + C 0.1105 -0.89672 0. + C 2.65199 -1.50669 0. + C 3.80112 -0.53759 0. + C 3.36206 0.7242 0. + H -1.10177 2.27861 0. + H 1.31564 2.8061 0. + H -0.24205 -1.91987 0. + H 2.66966 -2.15946 -0.87801 + H 2.66966 -2.15947 0.878 + H 4.83591 -0.84856 0.00001 + H 3.97812 1.6126 0. + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -2.650448 -0.217866 0.000000 + 2 6 0 -0.790863 0.159546 0.000001 + 3 6 0 -0.370512 1.482045 0.000000 + 4 6 0 0.986053 1.774538 0.000000 + 5 6 0 1.899229 0.732122 0.000001 + 6 6 0 1.457173 -0.595565 0.000001 + 7 6 0 0.110502 -0.896716 0.000001 + 8 6 0 2.651992 -1.506694 -0.000003 + 9 6 0 3.801117 -0.537590 0.000004 + 10 6 0 3.362063 0.724202 -0.000002 + 11 1 0 -1.101770 2.278609 -0.000001 + 12 1 0 1.315643 2.806098 -0.000001 + 13 1 0 -0.242050 -1.919872 0.000000 + 14 1 0 2.669656 -2.159459 -0.878009 + 15 1 0 2.669656 -2.159467 0.877998 + 16 1 0 4.835907 -0.848559 0.000006 + 17 1 0 3.978116 1.612604 -0.000003 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.897497 0.000000 + 3 C 2.843907 1.387695 0.000000 + 4 C 4.146542 2.401173 1.387739 0.000000 + 5 C 4.647799 2.750352 2.390420 1.385829 0.000000 + 6 C 4.124949 2.371468 2.767110 2.416473 1.399345 + 7 C 2.843182 1.388578 2.426907 2.811083 2.419227 + 8 C 5.456826 3.824867 4.250658 3.679923 2.361980 + 9 C 6.459483 4.644597 4.634805 3.642873 2.286776 + 10 C 6.085867 4.191137 3.808732 2.597812 1.462855 + 11 H 2.937821 2.141750 1.081320 2.147811 3.376036 + 12 H 4.987408 3.382544 2.143883 1.082934 2.154518 + 13 H 2.949102 2.150622 3.404342 3.893187 3.408540 + 14 H 5.730985 4.257215 4.824321 4.368266 3.118605 + 15 H 5.730986 4.257216 4.824325 4.368271 3.118609 + 16 H 7.512875 5.716364 5.704254 4.658542 3.335061 + 17 H 6.876662 4.985433 4.350587 2.996442 2.257658 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.379933 0.000000 + 8 C 1.502581 2.613665 0.000000 + 9 C 2.344661 3.708047 1.503214 0.000000 + 10 C 2.317410 3.633184 2.341174 1.335997 0.000000 + 11 H 3.848255 3.398866 5.330971 5.654138 4.726731 + 12 H 3.404606 3.893995 4.515086 4.166273 2.919268 + 13 H 2.154332 1.082193 2.923388 4.272927 4.469984 + 14 H 2.164897 2.985748 1.094216 2.163694 3.092867 + 15 H 2.164898 2.985747 1.094217 2.163692 3.092872 + 16 H 3.388193 4.725650 2.280927 1.080505 2.155410 + 17 H 3.351293 4.610328 3.389487 2.157467 1.081101 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.474294 0.000000 + 13 H 4.285599 4.976063 0.000000 + 14 H 5.889907 5.221207 3.050628 0.000000 + 15 H 5.889911 5.221213 3.050626 1.756007 0.000000 + 16 H 6.710826 5.074325 5.189736 2.679928 2.679924 + 17 H 5.123359 2.917737 5.503471 4.087961 4.087967 + 16 17 + 16 H 0.000000 + 17 H 2.606363 0.000000 + Stoichiometry C9H7Br + Framework group C1[X(C9H7Br)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 2.650448 -0.217866 0.000000 + 2 6 0 0.790863 0.159546 -0.000001 + 3 6 0 0.370512 1.482045 0.000000 + 4 6 0 -0.986053 1.774538 0.000000 + 5 6 0 -1.899229 0.732122 -0.000001 + 6 6 0 -1.457173 -0.595565 -0.000001 + 7 6 0 -0.110502 -0.896716 -0.000001 + 8 6 0 -2.651992 -1.506694 0.000003 + 9 6 0 -3.801117 -0.537590 -0.000004 + 10 6 0 -3.362063 0.724202 0.000002 + 11 1 0 1.101770 2.278609 0.000001 + 12 1 0 -1.315643 2.806098 0.000001 + 13 1 0 0.242050 -1.919872 0.000000 + 14 1 0 -2.669656 -2.159459 0.878009 + 15 1 0 -2.669656 -2.159467 -0.877998 + 16 1 0 -4.835907 -0.848559 -0.000006 + 17 1 0 -3.978116 1.612604 0.000003 + --------------------------------------------------------------------- + Rotational constants (GHZ): 3.2283469 0.4641343 0.4068091 + Standard basis: def2TZVP (5D, 7F) + There are 421 symmetry adapted cartesian basis functions of A symmetry. + There are 369 symmetry adapted basis functions of A symmetry. + 369 basis functions, 629 primitive gaussians, 421 cartesian basis functions + 48 alpha electrons 48 beta electrons + nuclear repulsion energy 683.5143613449 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 683.5050902246 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10296 NPrTT= 34476 LenC2= 9881 LenP2D= 25330. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 369 RedAO= T EigKep= 6.37D-06 NBF= 369 + NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2921.37733617 A.U. after 20 cycles + NFock= 20 Conv=0.23D-08 -V/T= 2.0018 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.12499 -62.67342 -56.46455 -56.46103 -56.46097 + Alpha occ. eigenvalues -- -10.34428 -10.30238 -10.30196 -10.30026 -10.29926 + Alpha occ. eigenvalues -- -10.29837 -10.29733 -10.29613 -10.29378 -8.81461 + Alpha occ. eigenvalues -- -6.63610 -6.62479 -6.62458 -2.74005 -2.73669 + Alpha occ. eigenvalues -- -2.73654 -2.72739 -2.72739 -0.99936 -0.94885 + Alpha occ. eigenvalues -- -0.88992 -0.86396 -0.81302 -0.79504 -0.71562 + Alpha occ. eigenvalues -- -0.67164 -0.66029 -0.61195 -0.56736 -0.54491 + Alpha occ. eigenvalues -- -0.54483 -0.52358 -0.51018 -0.47805 -0.47522 + Alpha occ. eigenvalues -- -0.45476 -0.43906 -0.42684 -0.41310 -0.36967 + Alpha occ. eigenvalues -- -0.36620 -0.33827 -0.29637 + Alpha virt. eigenvalues -- 0.02778 0.04593 0.07721 0.10262 0.12109 + Alpha virt. eigenvalues -- 0.14208 0.14652 0.16365 0.16795 0.17919 + Alpha virt. eigenvalues -- 0.18846 0.19930 0.21838 0.22611 0.22830 + Alpha virt. eigenvalues -- 0.24765 0.25013 0.27841 0.27931 0.28415 + Alpha virt. eigenvalues -- 0.29167 0.30262 0.30673 0.31466 0.32161 + Alpha virt. eigenvalues -- 0.33099 0.33752 0.34554 0.36368 0.36537 + Alpha virt. eigenvalues -- 0.37586 0.37666 0.39941 0.40134 0.41349 + Alpha virt. eigenvalues -- 0.41543 0.42171 0.43597 0.44324 0.44544 + Alpha virt. eigenvalues -- 0.44786 0.45757 0.46626 0.47951 0.48871 + Alpha virt. eigenvalues -- 0.49620 0.51050 0.51165 0.52755 0.53483 + Alpha virt. eigenvalues -- 0.53500 0.54418 0.56135 0.56672 0.57329 + Alpha virt. eigenvalues -- 0.60172 0.62041 0.63561 0.64183 0.66785 + Alpha virt. eigenvalues -- 0.67391 0.68744 0.68978 0.69908 0.72889 + Alpha virt. eigenvalues -- 0.73863 0.75414 0.76512 0.76631 0.79009 + Alpha virt. eigenvalues -- 0.79226 0.82092 0.82247 0.83039 0.85764 + Alpha virt. eigenvalues -- 0.86146 0.88351 0.89401 0.90327 0.92759 + Alpha virt. eigenvalues -- 0.96126 0.97313 0.99833 1.01377 1.02005 + Alpha virt. eigenvalues -- 1.03561 1.04621 1.05823 1.08669 1.08703 + Alpha virt. eigenvalues -- 1.10582 1.11284 1.12939 1.13467 1.15949 + Alpha virt. eigenvalues -- 1.20001 1.20378 1.22551 1.24286 1.25626 + Alpha virt. eigenvalues -- 1.27452 1.28583 1.30955 1.31674 1.32806 + Alpha virt. eigenvalues -- 1.33184 1.35461 1.37634 1.39480 1.40199 + Alpha virt. eigenvalues -- 1.42028 1.43746 1.44186 1.45705 1.45980 + Alpha virt. eigenvalues -- 1.48943 1.49416 1.50548 1.50604 1.55075 + Alpha virt. eigenvalues -- 1.55890 1.56358 1.57774 1.59636 1.59839 + Alpha virt. eigenvalues -- 1.60110 1.62503 1.63298 1.63957 1.65424 + Alpha virt. eigenvalues -- 1.66227 1.67826 1.69616 1.70465 1.71047 + Alpha virt. eigenvalues -- 1.73236 1.73525 1.76202 1.76244 1.79388 + Alpha virt. eigenvalues -- 1.80044 1.82978 1.83390 1.85650 1.87657 + Alpha virt. eigenvalues -- 1.90427 1.91194 1.93755 1.95368 1.96517 + Alpha virt. eigenvalues -- 1.97238 2.00417 2.01005 2.04164 2.06988 + Alpha virt. eigenvalues -- 2.07064 2.10158 2.11323 2.13266 2.15383 + Alpha virt. eigenvalues -- 2.18853 2.21204 2.25267 2.26370 2.28004 + Alpha virt. eigenvalues -- 2.28141 2.30903 2.31751 2.36093 2.37588 + Alpha virt. eigenvalues -- 2.39544 2.40927 2.43024 2.47250 2.51312 + Alpha virt. eigenvalues -- 2.54241 2.55819 2.57429 2.61277 2.61533 + Alpha virt. eigenvalues -- 2.62022 2.63985 2.67912 2.70104 2.71637 + Alpha virt. eigenvalues -- 2.72790 2.73090 2.75444 2.77086 2.77664 + Alpha virt. eigenvalues -- 2.79161 2.81038 2.82791 2.83252 2.85896 + Alpha virt. eigenvalues -- 2.88098 2.88328 2.90686 2.92514 2.93502 + Alpha virt. eigenvalues -- 2.93906 2.95569 2.96742 2.96816 2.98917 + Alpha virt. eigenvalues -- 3.01203 3.02327 3.03649 3.05230 3.05649 + Alpha virt. eigenvalues -- 3.07244 3.08920 3.12507 3.14723 3.15134 + Alpha virt. eigenvalues -- 3.17296 3.17560 3.18093 3.19619 3.20022 + Alpha virt. eigenvalues -- 3.24538 3.26161 3.27292 3.27668 3.28050 + Alpha virt. eigenvalues -- 3.28569 3.31007 3.31619 3.33979 3.34108 + Alpha virt. eigenvalues -- 3.39472 3.39540 3.41529 3.41931 3.42986 + Alpha virt. eigenvalues -- 3.43367 3.47220 3.50799 3.52292 3.52393 + Alpha virt. eigenvalues -- 3.54363 3.54569 3.57733 3.57919 3.58981 + Alpha virt. eigenvalues -- 3.60264 3.60463 3.64879 3.65363 3.66136 + Alpha virt. eigenvalues -- 3.69933 3.70301 3.74657 3.74738 3.79277 + Alpha virt. eigenvalues -- 3.83523 3.85701 3.88854 3.89852 3.95142 + Alpha virt. eigenvalues -- 3.95670 3.98366 4.01044 4.04256 4.04502 + Alpha virt. eigenvalues -- 4.10477 4.10886 4.13171 4.16496 4.18591 + Alpha virt. eigenvalues -- 4.20381 4.20768 4.25114 4.26304 4.28563 + Alpha virt. eigenvalues -- 4.30780 4.33475 4.35168 4.35378 4.38789 + Alpha virt. eigenvalues -- 4.39098 4.43532 4.43901 4.45762 4.50960 + Alpha virt. eigenvalues -- 4.51795 4.53150 4.55710 4.58404 4.65972 + Alpha virt. eigenvalues -- 4.71534 4.77000 4.77314 4.80923 4.83425 + Alpha virt. eigenvalues -- 4.84230 4.85896 4.90656 4.93826 4.97442 + Alpha virt. eigenvalues -- 5.05299 5.07727 5.19249 5.21786 5.27489 + Alpha virt. eigenvalues -- 5.37759 5.47279 5.53929 5.62484 5.66546 + Alpha virt. eigenvalues -- 5.90811 7.86010 22.02509 22.50888 22.68052 + Alpha virt. eigenvalues -- 22.79581 22.83384 22.95647 22.96997 23.10689 + Alpha virt. eigenvalues -- 23.72356 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.861845 0.349495 -0.084686 0.019999 -0.002060 0.016391 + 2 C 0.349495 4.894018 0.350394 0.086810 -0.102461 0.056401 + 3 C -0.084686 0.350394 5.121700 0.336107 0.048668 -0.116795 + 4 C 0.019999 0.086810 0.336107 5.175948 0.389303 0.000136 + 5 C -0.002060 -0.102461 0.048668 0.389303 5.014003 0.435703 + 6 C 0.016391 0.056401 -0.116795 0.000136 0.435703 5.165415 + 7 C -0.074226 0.341844 0.056735 -0.086417 0.028107 0.272071 + 8 C -0.001239 0.000259 0.001088 0.002722 -0.118876 0.397775 + 9 C 0.000106 0.003206 -0.001294 0.005760 -0.054351 -0.080931 + 10 C -0.000155 -0.005603 0.012375 -0.119466 0.353102 -0.071879 + 11 H -0.004873 -0.069955 0.458914 -0.067074 0.014126 -0.004042 + 12 H -0.000280 0.010870 -0.058616 0.455547 -0.065691 0.016089 + 13 H -0.003340 -0.061412 0.015800 -0.005028 0.013699 -0.055068 + 14 H 0.000015 -0.000363 0.000054 0.000034 0.005619 -0.021544 + 15 H 0.000015 -0.000362 0.000054 0.000034 0.005618 -0.021546 + 16 H -0.000000 -0.000005 0.000033 -0.000322 0.008395 0.007143 + 17 H -0.000003 0.000072 -0.000296 0.001545 -0.049597 0.010534 + 7 8 9 10 11 12 + 1 Br -0.074226 -0.001239 0.000106 -0.000155 -0.004873 -0.000280 + 2 C 0.341844 0.000259 0.003206 -0.005603 -0.069955 0.010870 + 3 C 0.056735 0.001088 -0.001294 0.012375 0.458914 -0.058616 + 4 C -0.086417 0.002722 0.005760 -0.119466 -0.067074 0.455547 + 5 C 0.028107 -0.118876 -0.054351 0.353102 0.014126 -0.065691 + 6 C 0.272071 0.397775 -0.080931 -0.071879 -0.004042 0.016089 + 7 C 5.377959 -0.084611 0.003032 0.009850 0.016552 -0.004290 + 8 C -0.084611 4.766957 0.340834 -0.028818 0.000197 -0.000061 + 9 C 0.003032 0.340834 5.032519 0.604187 -0.000054 -0.000275 + 10 C 0.009850 -0.028818 0.604187 5.028715 0.000008 -0.006748 + 11 H 0.016552 0.000197 -0.000054 0.000008 0.527773 -0.007008 + 12 H -0.004290 -0.000061 -0.000275 -0.006748 -0.007008 0.542603 + 13 H 0.443772 -0.000529 -0.000328 -0.000241 0.000089 0.000034 + 14 H 0.001911 0.382516 -0.012848 -0.006469 -0.000002 0.000014 + 15 H 0.001911 0.382520 -0.012851 -0.006467 -0.000002 0.000014 + 16 H -0.000182 -0.042786 0.431436 -0.039784 -0.000000 -0.000018 + 17 H -0.000852 0.009194 -0.041017 0.427978 0.000004 0.002407 + 13 14 15 16 17 + 1 Br -0.003340 0.000015 0.000015 -0.000000 -0.000003 + 2 C -0.061412 -0.000363 -0.000362 -0.000005 0.000072 + 3 C 0.015800 0.000054 0.000054 0.000033 -0.000296 + 4 C -0.005028 0.000034 0.000034 -0.000322 0.001545 + 5 C 0.013699 0.005619 0.005618 0.008395 -0.049597 + 6 C -0.055068 -0.021544 -0.021546 0.007143 0.010534 + 7 C 0.443772 0.001911 0.001911 -0.000182 -0.000852 + 8 C -0.000529 0.382516 0.382520 -0.042786 0.009194 + 9 C -0.000328 -0.012848 -0.012851 0.431436 -0.041017 + 10 C -0.000241 -0.006469 -0.006467 -0.039784 0.427978 + 11 H 0.000089 -0.000002 -0.000002 -0.000000 0.000004 + 12 H 0.000034 0.000014 0.000014 -0.000018 0.002407 + 13 H 0.521750 0.000705 0.000704 -0.000004 0.000008 + 14 H 0.000705 0.558584 -0.028289 -0.000065 -0.000274 + 15 H 0.000704 -0.028289 0.558585 -0.000066 -0.000274 + 16 H -0.000004 -0.000065 -0.000066 0.511779 -0.004685 + 17 H 0.000008 -0.000274 -0.000274 -0.004685 0.522060 + Mulliken charges: + 1 + 1 Br -0.077004 + 2 C 0.146793 + 3 C -0.140237 + 4 C -0.195635 + 5 C 0.076691 + 6 C -0.005852 + 7 C -0.303168 + 8 C -0.007142 + 9 C -0.217131 + 10 C -0.150586 + 11 H 0.135345 + 12 H 0.115409 + 13 H 0.129389 + 14 H 0.120402 + 15 H 0.120401 + 16 H 0.129130 + 17 H 0.123194 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.077004 + 2 C 0.146793 + 3 C -0.004892 + 4 C -0.080226 + 5 C 0.076691 + 6 C -0.005852 + 7 C -0.173779 + 8 C 0.233661 + 9 C -0.088001 + 10 C -0.027391 + Electronic spatial extent (au): = 2427.4495 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -2.4421 Y= -0.2377 Z= 0.0000 Tot= 2.4537 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -66.6173 YY= -62.7205 ZZ= -74.0360 + XY= 1.8231 XZ= -0.0000 YZ= -0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.1740 YY= 5.0708 ZZ= -6.2448 + XY= 1.8231 XZ= -0.0000 YZ= -0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 58.1076 YYY= -2.1426 ZZZ= 0.0000 XYY= 17.6857 + XXY= -6.3225 XXZ= 0.0000 XZZ= 32.6461 YZZ= -6.3568 + YYZ= 0.0000 XYZ= -0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2173.2462 YYYY= -473.9261 ZZZZ= -92.2984 XXXY= -9.3858 + XXXZ= 0.0002 YYYX= -18.9000 YYYZ= 0.0000 ZZZX= -0.0001 + ZZZY= -0.0000 XXYY= -437.8802 XXZZ= -430.8501 YYZZ= -105.0175 + XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 1.1141 + N-N= 6.835050902246D+02 E-N=-8.324780378083D+03 KE= 2.916070346498D+03 + There are a total of 391164 grid points. + ElSum from density= 96.0000183316 + ElSum from atomic densities= 96.0000607823 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.526168 17.526168 -0.067056 0.017093 0.000000 + 2 C 0.000000 3.000538 3.000538 0.052399 -0.011419 -0.000000 + 3 C 0.000000 3.025282 3.025282 0.017162 0.049846 0.000000 + 4 C 0.000000 3.020508 3.020508 -0.025161 0.057093 0.000000 + 5 C 0.000000 3.005110 3.005110 -0.035237 0.033223 -0.000000 + 6 C 0.000000 2.998024 2.998024 -0.032639 -0.057634 -0.000000 + 7 C 0.000000 3.025005 3.025005 -0.006405 -0.059727 0.000000 + 8 C 0.000000 3.024983 3.024983 0.002653 -0.018275 0.000001 + 9 C 0.000000 3.019001 3.019001 -0.042033 -0.112663 -0.000001 + 10 C 0.000000 3.024506 3.024506 0.016442 0.118976 0.000001 + 11 H 0.000000 0.476974 0.476974 0.089924 0.131535 0.000000 + 12 H 0.000000 0.476281 0.476281 -0.046727 0.152913 0.000000 + 13 H 0.000000 0.476507 0.476507 0.031026 -0.154439 0.000000 + 14 H 0.000000 0.474743 0.474743 -0.003218 -0.094066 0.122365 + 15 H 0.000000 0.474743 0.474743 -0.003218 -0.094066 -0.122364 + 16 H 0.000000 0.476435 0.476435 -0.153113 -0.051084 -0.000000 + 17 H 0.000000 0.475202 0.475202 -0.090055 0.134451 0.000000 + Tot 0.000000 48.000009 48.000009 -0.295257 0.041757 0.000002 + + Dip from Atomic Chgs -0.665494 -0.135299 0.000002 + Total Dipole -0.960750 -0.093542 0.000003 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.052336 0.000000 -0.067056 0.017093 0.000000 -0.037472 + 2 C -0.001076 0.000000 0.052399 -0.011419 -0.000000 -0.022350 + 3 C -0.050563 0.000000 0.017162 0.049846 0.000000 -0.104433 + 4 C -0.041017 0.000000 -0.025161 0.057093 0.000000 -0.093688 + 5 C -0.010219 0.000000 -0.035237 0.033223 -0.000000 -0.017463 + 6 C 0.003952 0.000000 -0.032639 -0.057634 -0.000000 -0.006774 + 7 C -0.050010 0.000000 -0.006405 -0.059727 0.000000 -0.101169 + 8 C -0.049965 0.000000 0.002653 -0.018275 0.000001 -0.147724 + 9 C -0.038001 0.000000 -0.042033 -0.112663 -0.000001 -0.097071 + 10 C -0.049012 0.000000 0.016442 0.118976 0.000001 -0.102484 + 11 H 0.046053 0.000000 0.089924 0.131535 0.000000 0.103308 + 12 H 0.047439 0.000000 -0.046727 0.152913 0.000000 0.103936 + 13 H 0.046986 0.000000 0.031026 -0.154439 0.000000 0.104487 + 14 H 0.050514 0.000000 -0.003218 -0.094066 0.122365 0.105624 + 15 H 0.050514 0.000000 -0.003218 -0.094066 -0.122364 0.105623 + 16 H 0.047129 0.000000 -0.153113 -0.051084 -0.000000 0.102336 + 17 H 0.049596 0.000000 -0.090055 0.134451 0.000000 0.105294 + Tot -0.000018 0.000000 -0.295257 0.041757 0.000002 -0.000018 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.052336 -0.037472 + 2 C -0.001076 -0.022350 + 3 C -0.004510 -0.001125 + 4 C 0.006422 0.010248 + 5 C -0.010219 -0.017463 + 6 C 0.003952 -0.006774 + 7 C -0.003024 0.003318 + 8 C 0.051062 0.063523 + 9 C 0.009128 0.005265 + 10 C 0.000584 0.002809 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.717559609306E-02 + EQQ+QD+DD= 0.717559609306E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 143 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 143 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 143 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 261 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 261 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 261 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 429 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 68265 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 68265 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 68265 length 68265 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 68265 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 136161 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 204795 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 369 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 136161 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 68265 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 68265 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 68265 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 68265 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2177970 + + Job title: arbr37_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.42396 + 2 Br 1 s Cor( 2s) 2.00000 -71.68348 + 3 Br 1 s Cor( 3s) 1.99999 -14.50537 + 4 Br 1 s Val( 4s) 1.85977 -0.76315 + 5 Br 1 s Ryd( 5s) 0.00122 1.23583 + 6 Br 1 s Ryd( 6s) 0.00000 7.49821 + 7 Br 1 px Cor( 2p) 2.00000 -41.75886 + 8 Br 1 px Cor( 3p) 2.00000 -21.34116 + 9 Br 1 px Val( 4p) 1.19650 -0.25206 + 10 Br 1 px Ryd( 5p) 0.00230 0.60689 + 11 Br 1 px Ryd( 6p) 0.00003 1.70345 + 12 Br 1 py Cor( 2p) 2.00000 -41.75214 + 13 Br 1 py Cor( 3p) 2.00000 -21.33396 + 14 Br 1 py Val( 4p) 1.94033 -0.36014 + 15 Br 1 py Ryd( 5p) 0.00086 0.58028 + 16 Br 1 py Ryd( 6p) 0.00001 1.59371 + 17 Br 1 pz Cor( 2p) 2.00000 -41.75200 + 18 Br 1 pz Cor( 3p) 2.00000 -21.33379 + 19 Br 1 pz Val( 4p) 1.94420 -0.36229 + 20 Br 1 pz Ryd( 5p) 0.00138 0.54551 + 21 Br 1 pz Ryd( 6p) 0.00003 1.55061 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.73657 + 23 Br 1 dxy Ryd( 4d) 0.00097 1.23249 + 24 Br 1 dxy Ryd( 5d) 0.00003 1.52308 + 25 Br 1 dxy Ryd( 6d) 0.00000 4.43377 + 26 Br 1 dxz Cor( 3d) 1.99999 -2.73632 + 27 Br 1 dxz Ryd( 4d) 0.00232 0.88280 + 28 Br 1 dxz Ryd( 5d) 0.00002 1.36620 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.20307 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.72775 + 31 Br 1 dyz Ryd( 4d) 0.00018 0.68795 + 32 Br 1 dyz Ryd( 5d) 0.00003 1.23789 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.07320 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.73672 + 35 Br 1 dx2y2 Ryd( 5d) 0.00179 1.64076 + 36 Br 1 dx2y2 Ryd( 4d) 0.00004 1.44128 + 37 Br 1 dx2y2 Ryd( 6d) 0.00001 4.53895 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.73063 + 39 Br 1 dz2 Ryd( 4d) 0.00060 1.08015 + 40 Br 1 dz2 Ryd( 5d) 0.00003 1.34981 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.33213 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.79487 + 43 Br 1 f(c1) Ryd( 4f) 0.00007 2.08942 + 44 Br 1 f(s1) Ryd( 4f) 0.00001 1.69845 + 45 Br 1 f(c2) Ryd( 4f) 0.00009 1.89257 + 46 Br 1 f(s2) Ryd( 4f) 0.00002 1.76956 + 47 Br 1 f(c3) Ryd( 4f) 0.00012 2.21403 + 48 Br 1 f(s3) Ryd( 4f) 0.00011 2.24242 + + 49 C 2 s Cor( 1s) 1.99999 -10.34414 + 50 C 2 s Val( 2s) 0.97664 -0.19096 + 51 C 2 s Ryd( 4s) 0.00094 2.23766 + 52 C 2 s Ryd( 3s) 0.00042 2.19557 + 53 C 2 s Ryd( 5s) 0.00000 16.83685 + 54 C 2 px Val( 2p) 0.94211 -0.09970 + 55 C 2 px Ryd( 3p) 0.00494 1.37142 + 56 C 2 px Ryd( 4p) 0.00099 2.18717 + 57 C 2 py Val( 2p) 1.05726 -0.04350 + 58 C 2 py Ryd( 3p) 0.00470 1.16074 + 59 C 2 py Ryd( 4p) 0.00015 2.14902 + 60 C 2 pz Val( 2p) 1.08152 -0.15119 + 61 C 2 pz Ryd( 3p) 0.00134 0.89313 + 62 C 2 pz Ryd( 4p) 0.00050 1.23571 + 63 C 2 dxy Ryd( 3d) 0.00160 2.20618 + 64 C 2 dxy Ryd( 4d) 0.00032 4.05923 + 65 C 2 dxz Ryd( 3d) 0.00147 1.34270 + 66 C 2 dxz Ryd( 4d) 0.00017 3.23268 + 67 C 2 dyz Ryd( 3d) 0.00030 1.59541 + 68 C 2 dyz Ryd( 4d) 0.00017 3.34682 + 69 C 2 dx2y2 Ryd( 3d) 0.00198 2.34799 + 70 C 2 dx2y2 Ryd( 4d) 0.00041 4.10334 + 71 C 2 dz2 Ryd( 3d) 0.00208 2.16597 + 72 C 2 dz2 Ryd( 4d) 0.00011 3.63589 + 73 C 2 f(0) Ryd( 4f) 0.00069 3.21785 + 74 C 2 f(c1) Ryd( 4f) 0.00058 3.20059 + 75 C 2 f(s1) Ryd( 4f) 0.00048 3.45769 + 76 C 2 f(c2) Ryd( 4f) 0.00003 3.24464 + 77 C 2 f(s2) Ryd( 4f) 0.00001 3.33339 + 78 C 2 f(c3) Ryd( 4f) 0.00059 3.84450 + 79 C 2 f(s3) Ryd( 4f) 0.00037 3.81629 + + 80 C 3 s Cor( 1s) 1.99999 -10.29816 + 81 C 3 s Val( 2s) 0.97669 -0.13698 + 82 C 3 s Ryd( 3s) 0.00094 1.45490 + 83 C 3 s Ryd( 4s) 0.00007 2.14252 + 84 C 3 s Ryd( 5s) 0.00000 21.29718 + 85 C 3 px Val( 2p) 1.10879 -0.04734 + 86 C 3 px Ryd( 3p) 0.00481 1.16176 + 87 C 3 px Ryd( 4p) 0.00026 1.93909 + 88 C 3 py Val( 2p) 1.12592 -0.06264 + 89 C 3 py Ryd( 3p) 0.00314 1.07559 + 90 C 3 py Ryd( 4p) 0.00012 2.00261 + 91 C 3 pz Val( 2p) 1.00534 -0.11940 + 92 C 3 pz Ryd( 3p) 0.00139 0.71886 + 93 C 3 pz Ryd( 4p) 0.00019 1.32679 + 94 C 3 dxy Ryd( 3d) 0.00076 2.43833 + 95 C 3 dxy Ryd( 4d) 0.00046 3.89240 + 96 C 3 dxz Ryd( 3d) 0.00033 1.69892 + 97 C 3 dxz Ryd( 4d) 0.00010 2.92113 + 98 C 3 dyz Ryd( 3d) 0.00029 1.66743 + 99 C 3 dyz Ryd( 4d) 0.00010 2.91940 + 100 C 3 dx2y2 Ryd( 3d) 0.00226 2.39638 + 101 C 3 dx2y2 Ryd( 4d) 0.00008 3.71979 + 102 C 3 dz2 Ryd( 3d) 0.00122 2.07481 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.43033 + 104 C 3 f(0) Ryd( 4f) 0.00048 3.23933 + 105 C 3 f(c1) Ryd( 4f) 0.00045 3.45310 + 106 C 3 f(s1) Ryd( 4f) 0.00048 3.39962 + 107 C 3 f(c2) Ryd( 4f) 0.00001 3.33222 + 108 C 3 f(s2) Ryd( 4f) 0.00003 3.29833 + 109 C 3 f(c3) Ryd( 4f) 0.00045 3.92905 + 110 C 3 f(s3) Ryd( 4f) 0.00033 3.84691 + + 111 C 4 s Cor( 1s) 1.99999 -10.29736 + 112 C 4 s Val( 2s) 0.96345 -0.12133 + 113 C 4 s Ryd( 4s) 0.00092 1.67541 + 114 C 4 s Ryd( 3s) 0.00005 1.59748 + 115 C 4 s Ryd( 5s) 0.00000 20.43364 + 116 C 4 px Val( 2p) 1.05070 -0.02447 + 117 C 4 px Ryd( 3p) 0.00284 1.14325 + 118 C 4 px Ryd( 4p) 0.00011 1.81999 + 119 C 4 py Val( 2p) 1.15651 -0.05454 + 120 C 4 py Ryd( 3p) 0.00372 1.25442 + 121 C 4 py Ryd( 4p) 0.00015 2.01486 + 122 C 4 pz Val( 2p) 1.00151 -0.11734 + 123 C 4 pz Ryd( 3p) 0.00132 0.79197 + 124 C 4 pz Ryd( 4p) 0.00021 1.26312 + 125 C 4 dxy Ryd( 3d) 0.00140 2.73445 + 126 C 4 dxy Ryd( 4d) 0.00030 3.82125 + 127 C 4 dxz Ryd( 3d) 0.00024 1.96632 + 128 C 4 dxz Ryd( 4d) 0.00008 2.91189 + 129 C 4 dyz Ryd( 3d) 0.00034 1.81387 + 130 C 4 dyz Ryd( 4d) 0.00004 2.78903 + 131 C 4 dx2y2 Ryd( 3d) 0.00078 2.78875 + 132 C 4 dx2y2 Ryd( 4d) 0.00035 3.91834 + 133 C 4 dz2 Ryd( 3d) 0.00099 2.29410 + 134 C 4 dz2 Ryd( 4d) 0.00003 3.37465 + 135 C 4 f(0) Ryd( 4f) 0.00042 3.29496 + 136 C 4 f(c1) Ryd( 4f) 0.00034 3.51668 + 137 C 4 f(s1) Ryd( 4f) 0.00045 3.45598 + 138 C 4 f(c2) Ryd( 4f) 0.00002 3.37353 + 139 C 4 f(s2) Ryd( 4f) 0.00002 3.36723 + 140 C 4 f(c3) Ryd( 4f) 0.00037 4.02885 + 141 C 4 f(s3) Ryd( 4f) 0.00026 3.94581 + + 142 C 5 s Cor( 1s) 1.99999 -10.29908 + 143 C 5 s Val( 2s) 0.91480 -0.09038 + 144 C 5 s Ryd( 4s) 0.00115 1.74609 + 145 C 5 s Ryd( 3s) 0.00009 1.56445 + 146 C 5 s Ryd( 5s) 0.00000 20.39780 + 147 C 5 px Val( 2p) 1.05985 -0.02336 + 148 C 5 px Ryd( 3p) 0.00390 1.37553 + 149 C 5 px Ryd( 4p) 0.00016 2.17577 + 150 C 5 py Val( 2p) 1.07121 -0.02179 + 151 C 5 py Ryd( 3p) 0.00427 1.27052 + 152 C 5 py Ryd( 4p) 0.00017 2.11341 + 153 C 5 pz Val( 2p) 1.00319 -0.11032 + 154 C 5 pz Ryd( 3p) 0.00106 0.77514 + 155 C 5 pz Ryd( 4p) 0.00015 1.40888 + 156 C 5 dxy Ryd( 3d) 0.00099 3.27957 + 157 C 5 dxy Ryd( 4d) 0.00048 4.31771 + 158 C 5 dxz Ryd( 3d) 0.00050 2.02031 + 159 C 5 dxz Ryd( 4d) 0.00008 3.02351 + 160 C 5 dyz Ryd( 3d) 0.00032 2.09397 + 161 C 5 dyz Ryd( 4d) 0.00013 3.01952 + 162 C 5 dx2y2 Ryd( 3d) 0.00082 3.12231 + 163 C 5 dx2y2 Ryd( 4d) 0.00055 4.33047 + 164 C 5 dz2 Ryd( 3d) 0.00097 3.15139 + 165 C 5 dz2 Ryd( 4d) 0.00005 3.65987 + 166 C 5 f(0) Ryd( 4f) 0.00055 3.34032 + 167 C 5 f(c1) Ryd( 4f) 0.00055 3.41547 + 168 C 5 f(s1) Ryd( 4f) 0.00049 3.46686 + 169 C 5 f(c2) Ryd( 4f) 0.00002 3.41607 + 170 C 5 f(s2) Ryd( 4f) 0.00004 3.35534 + 171 C 5 f(c3) Ryd( 4f) 0.00059 4.00218 + 172 C 5 f(s3) Ryd( 4f) 0.00023 3.97685 + + 173 C 6 s Cor( 1s) 1.99999 -10.30212 + 174 C 6 s Val( 2s) 0.90970 -0.09604 + 175 C 6 s Ryd( 3s) 0.00119 1.66837 + 176 C 6 s Ryd( 4s) 0.00011 1.67486 + 177 C 6 s Ryd( 5s) 0.00000 20.29667 + 178 C 6 px Val( 2p) 1.04603 -0.00898 + 179 C 6 px Ryd( 3p) 0.00334 1.40904 + 180 C 6 px Ryd( 4p) 0.00029 2.19251 + 181 C 6 py Val( 2p) 1.03128 -0.02307 + 182 C 6 py Ryd( 3p) 0.00323 1.23380 + 183 C 6 py Ryd( 4p) 0.00014 1.98272 + 184 C 6 pz Val( 2p) 0.98048 -0.10836 + 185 C 6 pz Ryd( 3p) 0.00175 0.76266 + 186 C 6 pz Ryd( 4p) 0.00017 1.41489 + 187 C 6 dxy Ryd( 3d) 0.00059 2.97599 + 188 C 6 dxy Ryd( 4d) 0.00069 4.26865 + 189 C 6 dxz Ryd( 3d) 0.00034 1.95534 + 190 C 6 dxz Ryd( 4d) 0.00034 3.26038 + 191 C 6 dyz Ryd( 3d) 0.00033 1.87003 + 192 C 6 dyz Ryd( 4d) 0.00013 3.16637 + 193 C 6 dx2y2 Ryd( 3d) 0.00098 3.25580 + 194 C 6 dx2y2 Ryd( 4d) 0.00043 4.27642 + 195 C 6 dz2 Ryd( 3d) 0.00092 3.19300 + 196 C 6 dz2 Ryd( 4d) 0.00004 3.73966 + 197 C 6 f(0) Ryd( 4f) 0.00045 3.35763 + 198 C 6 f(c1) Ryd( 4f) 0.00057 3.49030 + 199 C 6 f(s1) Ryd( 4f) 0.00038 3.39262 + 200 C 6 f(c2) Ryd( 4f) 0.00004 3.38878 + 201 C 6 f(s2) Ryd( 4f) 0.00005 3.42275 + 202 C 6 f(c3) Ryd( 4f) 0.00036 3.98985 + 203 C 6 f(s3) Ryd( 4f) 0.00040 3.99271 + + 204 C 7 s Cor( 1s) 1.99999 -10.30019 + 205 C 7 s Val( 2s) 0.96757 -0.12497 + 206 C 7 s Ryd( 3s) 0.00107 1.60314 + 207 C 7 s Ryd( 4s) 0.00009 1.97612 + 208 C 7 s Ryd( 5s) 0.00000 21.06793 + 209 C 7 px Val( 2p) 1.06535 -0.03557 + 210 C 7 px Ryd( 3p) 0.00430 1.05890 + 211 C 7 px Ryd( 4p) 0.00027 1.91881 + 212 C 7 py Val( 2p) 1.17674 -0.07700 + 213 C 7 py Ryd( 3p) 0.00333 1.22860 + 214 C 7 py Ryd( 4p) 0.00018 1.96554 + 215 C 7 pz Val( 2p) 1.00128 -0.11986 + 216 C 7 pz Ryd( 3p) 0.00112 0.73680 + 217 C 7 pz Ryd( 4p) 0.00019 1.32692 + 218 C 7 dxy Ryd( 3d) 0.00163 2.48362 + 219 C 7 dxy Ryd( 4d) 0.00031 3.92702 + 220 C 7 dxz Ryd( 3d) 0.00024 1.76252 + 221 C 7 dxz Ryd( 4d) 0.00012 3.08231 + 222 C 7 dyz Ryd( 3d) 0.00045 1.57681 + 223 C 7 dyz Ryd( 4d) 0.00006 2.92982 + 224 C 7 dx2y2 Ryd( 3d) 0.00161 2.45030 + 225 C 7 dx2y2 Ryd( 4d) 0.00029 3.91714 + 226 C 7 dz2 Ryd( 3d) 0.00129 2.06952 + 227 C 7 dz2 Ryd( 4d) 0.00002 3.49541 + 228 C 7 f(0) Ryd( 4f) 0.00049 3.24780 + 229 C 7 f(c1) Ryd( 4f) 0.00040 3.48574 + 230 C 7 f(s1) Ryd( 4f) 0.00053 3.39981 + 231 C 7 f(c2) Ryd( 4f) 0.00002 3.31914 + 232 C 7 f(s2) Ryd( 4f) 0.00002 3.33504 + 233 C 7 f(c3) Ryd( 4f) 0.00050 3.97496 + 234 C 7 f(s3) Ryd( 4f) 0.00029 3.86698 + + 235 C 8 s Cor( 1s) 1.99999 -10.30183 + 236 C 8 s Val( 2s) 1.05534 -0.21204 + 237 C 8 s Ryd( 3s) 0.00063 1.73414 + 238 C 8 s Ryd( 4s) 0.00002 1.97143 + 239 C 8 s Ryd( 5s) 0.00000 20.90056 + 240 C 8 px Val( 2p) 1.03855 -0.08740 + 241 C 8 px Ryd( 3p) 0.00114 1.02209 + 242 C 8 px Ryd( 4p) 0.00015 1.47152 + 243 C 8 py Val( 2p) 1.15002 -0.10969 + 244 C 8 py Ryd( 3p) 0.00209 0.89603 + 245 C 8 py Ryd( 4p) 0.00015 1.53965 + 246 C 8 pz Val( 2p) 1.21532 -0.13705 + 247 C 8 pz Ryd( 3p) 0.00043 1.00918 + 248 C 8 pz Ryd( 4p) 0.00025 1.42710 + 249 C 8 dxy Ryd( 3d) 0.00128 2.42614 + 250 C 8 dxy Ryd( 4d) 0.00011 4.09965 + 251 C 8 dxz Ryd( 3d) 0.00041 1.51327 + 252 C 8 dxz Ryd( 4d) 0.00004 2.98591 + 253 C 8 dyz Ryd( 3d) 0.00125 1.84814 + 254 C 8 dyz Ryd( 4d) 0.00007 3.54031 + 255 C 8 dx2y2 Ryd( 3d) 0.00027 1.90238 + 256 C 8 dx2y2 Ryd( 4d) 0.00040 3.47683 + 257 C 8 dz2 Ryd( 3d) 0.00203 2.27074 + 258 C 8 dz2 Ryd( 4d) 0.00004 3.62498 + 259 C 8 f(0) Ryd( 4f) 0.00001 3.42628 + 260 C 8 f(c1) Ryd( 4f) 0.00001 3.41748 + 261 C 8 f(s1) Ryd( 4f) 0.00048 3.98235 + 262 C 8 f(c2) Ryd( 4f) 0.00003 3.59169 + 263 C 8 f(s2) Ryd( 4f) 0.00001 3.50647 + 264 C 8 f(c3) Ryd( 4f) 0.00004 3.82144 + 265 C 8 f(s3) Ryd( 4f) 0.00028 3.75023 + + 266 C 9 s Cor( 1s) 1.99999 -10.29593 + 267 C 9 s Val( 2s) 0.99350 -0.15594 + 268 C 9 s Ryd( 3s) 0.00051 1.43884 + 269 C 9 s Ryd( 4s) 0.00002 1.76367 + 270 C 9 s Ryd( 5s) 0.00000 20.65047 + 271 C 9 px Val( 2p) 1.12517 -0.05137 + 272 C 9 px Ryd( 3p) 0.00233 1.22360 + 273 C 9 px Ryd( 4p) 0.00028 2.03272 + 274 C 9 py Val( 2p) 1.03280 -0.03499 + 275 C 9 py Ryd( 3p) 0.00285 0.90808 + 276 C 9 py Ryd( 4p) 0.00014 1.97880 + 277 C 9 pz Val( 2p) 0.98991 -0.11925 + 278 C 9 pz Ryd( 3p) 0.00239 0.69579 + 279 C 9 pz Ryd( 4p) 0.00025 1.31938 + 280 C 9 dxy Ryd( 3d) 0.00110 2.52618 + 281 C 9 dxy Ryd( 4d) 0.00025 3.73099 + 282 C 9 dxz Ryd( 3d) 0.00026 1.67593 + 283 C 9 dxz Ryd( 4d) 0.00011 2.84617 + 284 C 9 dyz Ryd( 3d) 0.00064 1.80756 + 285 C 9 dyz Ryd( 4d) 0.00005 3.00911 + 286 C 9 dx2y2 Ryd( 3d) 0.00102 2.51784 + 287 C 9 dx2y2 Ryd( 4d) 0.00030 3.69460 + 288 C 9 dz2 Ryd( 3d) 0.00132 2.10518 + 289 C 9 dz2 Ryd( 4d) 0.00007 3.32997 + 290 C 9 f(0) Ryd( 4f) 0.00038 3.27207 + 291 C 9 f(c1) Ryd( 4f) 0.00049 3.41941 + 292 C 9 f(s1) Ryd( 4f) 0.00030 3.47425 + 293 C 9 f(c2) Ryd( 4f) 0.00002 3.29955 + 294 C 9 f(s2) Ryd( 4f) 0.00002 3.39318 + 295 C 9 f(c3) Ryd( 4f) 0.00025 3.92582 + 296 C 9 f(s3) Ryd( 4f) 0.00033 3.90021 + + 297 C 10 s Cor( 1s) 1.99999 -10.29376 + 298 C 10 s Val( 2s) 0.98591 -0.13623 + 299 C 10 s Ryd( 4s) 0.00077 1.56120 + 300 C 10 s Ryd( 3s) 0.00004 1.19757 + 301 C 10 s Ryd( 5s) 0.00000 20.96846 + 302 C 10 px Val( 2p) 1.04849 -0.03436 + 303 C 10 px Ryd( 3p) 0.00318 1.11819 + 304 C 10 px Ryd( 4p) 0.00018 1.88227 + 305 C 10 py Val( 2p) 1.15493 -0.05668 + 306 C 10 py Ryd( 3p) 0.00310 1.24411 + 307 C 10 py Ryd( 4p) 0.00015 1.91829 + 308 C 10 pz Val( 2p) 1.00821 -0.11904 + 309 C 10 pz Ryd( 3p) 0.00112 0.79650 + 310 C 10 pz Ryd( 4p) 0.00027 1.23945 + 311 C 10 dxy Ryd( 3d) 0.00064 2.62814 + 312 C 10 dxy Ryd( 4d) 0.00039 3.82596 + 313 C 10 dxz Ryd( 3d) 0.00026 1.74747 + 314 C 10 dxz Ryd( 4d) 0.00003 2.91037 + 315 C 10 dyz Ryd( 3d) 0.00075 1.72349 + 316 C 10 dyz Ryd( 4d) 0.00004 2.93236 + 317 C 10 dx2y2 Ryd( 3d) 0.00160 2.62741 + 318 C 10 dx2y2 Ryd( 4d) 0.00021 3.76794 + 319 C 10 dz2 Ryd( 3d) 0.00136 2.13502 + 320 C 10 dz2 Ryd( 4d) 0.00004 3.39501 + 321 C 10 f(0) Ryd( 4f) 0.00042 3.29369 + 322 C 10 f(c1) Ryd( 4f) 0.00034 3.42282 + 323 C 10 f(s1) Ryd( 4f) 0.00047 3.53880 + 324 C 10 f(c2) Ryd( 4f) 0.00001 3.41019 + 325 C 10 f(s2) Ryd( 4f) 0.00001 3.31077 + 326 C 10 f(c3) Ryd( 4f) 0.00051 4.06180 + 327 C 10 f(s3) Ryd( 4f) 0.00012 3.86472 + + 328 H 11 s Val( 1s) 0.77156 0.06500 + 329 H 11 s Ryd( 2s) 0.00055 0.61424 + 330 H 11 s Ryd( 3s) 0.00009 2.15305 + 331 H 11 px Ryd( 2p) 0.00035 2.76041 + 332 H 11 py Ryd( 2p) 0.00037 2.80623 + 333 H 11 pz Ryd( 2p) 0.00012 2.20820 + + 334 H 12 s Val( 1s) 0.78168 0.06212 + 335 H 12 s Ryd( 2s) 0.00046 0.73709 + 336 H 12 s Ryd( 3s) 0.00010 2.02902 + 337 H 12 px Ryd( 2p) 0.00011 2.63409 + 338 H 12 py Ryd( 2p) 0.00060 2.99201 + 339 H 12 pz Ryd( 2p) 0.00012 2.21987 + + 340 H 13 s Val( 1s) 0.77195 0.06036 + 341 H 13 s Ryd( 2s) 0.00080 0.67280 + 342 H 13 s Ryd( 3s) 0.00009 2.11532 + 343 H 13 px Ryd( 2p) 0.00014 2.63966 + 344 H 13 py Ryd( 2p) 0.00056 2.98412 + 345 H 13 pz Ryd( 2p) 0.00012 2.22424 + + 346 H 14 s Val( 1s) 0.75864 0.03978 + 347 H 14 s Ryd( 2s) 0.00050 1.02389 + 348 H 14 s Ryd( 3s) 0.00002 1.68409 + 349 H 14 px Ryd( 2p) 0.00015 2.42599 + 350 H 14 py Ryd( 2p) 0.00033 2.67565 + 351 H 14 pz Ryd( 2p) 0.00051 2.64533 + + 352 H 15 s Val( 1s) 0.75864 0.03978 + 353 H 15 s Ryd( 2s) 0.00050 1.02389 + 354 H 15 s Ryd( 3s) 0.00002 1.68410 + 355 H 15 px Ryd( 2p) 0.00015 2.42599 + 356 H 15 py Ryd( 2p) 0.00033 2.67566 + 357 H 15 pz Ryd( 2p) 0.00051 2.64532 + + 358 H 16 s Val( 1s) 0.78529 0.06287 + 359 H 16 s Ryd( 2s) 0.00017 1.36205 + 360 H 16 s Ryd( 3s) 0.00010 1.37207 + 361 H 16 px Ryd( 2p) 0.00061 2.92501 + 362 H 16 py Ryd( 2p) 0.00011 2.53403 + 363 H 16 pz Ryd( 2p) 0.00013 2.21470 + + 364 H 17 s Val( 1s) 0.77963 0.06656 + 365 H 17 s Ryd( 2s) 0.00029 0.95143 + 366 H 17 s Ryd( 3s) 0.00012 1.78060 + 367 H 17 px Ryd( 2p) 0.00026 2.68815 + 368 H 17 py Ryd( 2p) 0.00043 2.85659 + 369 H 17 pz Ryd( 2p) 0.00012 2.22187 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.04690 27.99995 6.94079 0.01236 34.95310 + C 2 -0.08286 1.99999 4.05753 0.02534 6.08286 + C 3 -0.23550 1.99999 4.21674 0.01877 6.23550 + C 4 -0.18790 1.99999 4.17218 0.01574 6.18790 + C 5 -0.06739 1.99999 4.04906 0.01834 6.06739 + C 6 0.01527 1.99999 3.96750 0.01724 5.98473 + C 7 -0.22975 1.99999 4.21094 0.01882 6.22975 + C 8 -0.47086 1.99999 4.45923 0.01164 6.47086 + C 9 -0.15705 1.99999 4.14137 0.01569 6.15705 + C 10 -0.21354 1.99999 4.19755 0.01601 6.21354 + H 11 0.22696 0.00000 0.77156 0.00148 0.77304 + H 12 0.21693 0.00000 0.78168 0.00139 0.78307 + H 13 0.22633 0.00000 0.77195 0.00172 0.77367 + H 14 0.23986 0.00000 0.75864 0.00150 0.76014 + H 15 0.23986 0.00000 0.75864 0.00150 0.76014 + H 16 0.21359 0.00000 0.78529 0.00112 0.78641 + H 17 0.21914 0.00000 0.77963 0.00123 0.78086 + ==================================================================== + * Total * 0.00000 45.99984 49.82028 0.17988 96.00000 + + Natural Population + --------------------------------------------------------- + Core 45.99984 ( 99.9997% of 46) + Valence 49.82028 ( 99.6406% of 50) + Natural Minimal Basis 95.82012 ( 99.8126% of 96) + Natural Rydberg Basis 0.17988 ( 0.1874% of 96) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.08) + C 2 [core]2s( 0.98)2p( 3.08)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.21)3p( 0.01) + C 5 [core]2s( 0.91)2p( 3.13)3p( 0.01) + C 6 [core]2s( 0.91)2p( 3.06)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.24)3p( 0.01)3d( 0.01) + C 8 [core]2s( 1.06)2p( 3.40)3d( 0.01) + C 9 [core]2s( 0.99)2p( 3.15)3p( 0.01) + C 10 [core]2s( 0.99)2p( 3.21)3p( 0.01) + H 11 1s( 0.77) + H 12 1s( 0.78) + H 13 1s( 0.77) + H 14 1s( 0.76) + H 15 1s( 0.76) + H 16 1s( 0.79) + H 17 1s( 0.78) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0406 0.0422 0.0166 0.0123 0.0158 0.0421 0.0015 0.0041 + 2. C 1.0406 0.0000 1.4091 0.0114 0.0886 0.0119 1.3992 0.0096 0.0260 + 3. C 0.0422 1.4091 0.0000 1.4376 0.0087 0.1017 0.0114 0.0019 0.0013 + 4. C 0.0166 0.0114 1.4376 0.0000 1.3871 0.0090 0.1067 0.0089 0.0479 + 5. C 0.0123 0.0886 0.0087 1.3871 0.0000 1.3314 0.0083 0.0093 0.0110 + 6. C 0.0158 0.0119 0.1017 0.0090 1.3314 0.0000 1.4287 1.0241 0.0428 + 7. C 0.0421 1.3992 0.0114 0.1067 0.0083 1.4287 0.0000 0.0066 0.0091 + 8. C 0.0015 0.0096 0.0019 0.0089 0.0093 1.0241 0.0066 0.0000 1.0374 + 9. C 0.0041 0.0260 0.0013 0.0479 0.0110 0.0428 0.0091 1.0374 0.0000 + 10. C 0.0007 0.0017 0.0100 0.0082 1.0934 0.0078 0.0097 0.0101 1.8436 + 11. H 0.0043 0.0025 0.9167 0.0031 0.0083 0.0010 0.0098 0.0004 0.0002 + 12. H 0.0010 0.0083 0.0028 0.9212 0.0028 0.0109 0.0005 0.0004 0.0003 + 13. H 0.0042 0.0026 0.0097 0.0007 0.0111 0.0034 0.9144 0.0023 0.0002 + 14. H 0.0001 0.0007 0.0035 0.0008 0.0108 0.0029 0.0058 0.8940 0.0021 + 15. H 0.0001 0.0007 0.0035 0.0008 0.0108 0.0029 0.0058 0.8940 0.0021 + 16. H 0.0001 0.0004 0.0004 0.0002 0.0119 0.0079 0.0001 0.0010 0.9271 + 17. H 0.0000 0.0000 0.0001 0.0002 0.0015 0.0081 0.0001 0.0135 0.0042 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0007 0.0043 0.0010 0.0042 0.0001 0.0001 0.0001 0.0000 + 2. C 0.0017 0.0025 0.0083 0.0026 0.0007 0.0007 0.0004 0.0000 + 3. C 0.0100 0.9167 0.0028 0.0097 0.0035 0.0035 0.0004 0.0001 + 4. C 0.0082 0.0031 0.9212 0.0007 0.0008 0.0008 0.0002 0.0002 + 5. C 1.0934 0.0083 0.0028 0.0111 0.0108 0.0108 0.0119 0.0015 + 6. C 0.0078 0.0010 0.0109 0.0034 0.0029 0.0029 0.0079 0.0081 + 7. C 0.0097 0.0098 0.0005 0.9144 0.0058 0.0058 0.0001 0.0001 + 8. C 0.0101 0.0004 0.0004 0.0023 0.8940 0.8940 0.0010 0.0135 + 9. C 1.8436 0.0002 0.0003 0.0002 0.0021 0.0021 0.9271 0.0042 + 10. C 0.0000 0.0003 0.0016 0.0002 0.0216 0.0216 0.0037 0.9226 + 11. H 0.0003 0.0000 0.0030 0.0003 0.0000 0.0000 0.0000 0.0000 + 12. H 0.0016 0.0030 0.0000 0.0007 0.0002 0.0002 0.0000 0.0003 + 13. H 0.0002 0.0003 0.0007 0.0000 0.0001 0.0001 0.0000 0.0005 + 14. H 0.0216 0.0000 0.0002 0.0001 0.0000 0.0007 0.0002 0.0000 + 15. H 0.0216 0.0000 0.0002 0.0001 0.0007 0.0000 0.0002 0.0000 + 16. H 0.0037 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0017 + 17. H 0.9226 0.0000 0.0003 0.0005 0.0000 0.0000 0.0017 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1858 + 2. C 4.0133 + 3. C 3.9605 + 4. C 3.9604 + 5. C 4.0072 + 6. C 4.0104 + 7. C 3.9584 + 8. C 3.9150 + 9. C 3.9594 + 10. C 3.9568 + 11. H 0.9498 + 12. H 0.9541 + 13. H 0.9505 + 14. H 0.9436 + 15. H 0.9436 + 16. H 0.9551 + 17. H 0.9529 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0201 0.2055 0.1288 0.1108 0.1259 0.2052 0.0388 0.0642 + 2. C 1.0201 0.0000 1.1870 0.1067 0.2977 0.1090 1.1829 0.0980 0.1613 + 3. C 0.2055 1.1870 0.0000 1.1990 0.0932 0.3188 0.1067 0.0433 0.0354 + 4. C 0.1288 0.1067 1.1990 0.0000 1.1778 0.0951 0.3267 0.0943 0.2188 + 5. C 0.1108 0.2977 0.0932 1.1778 0.0000 1.1539 0.0911 0.0965 0.1048 + 6. C 0.1259 0.1090 0.3188 0.0951 1.1539 0.0000 1.1953 1.0120 0.2069 + 7. C 0.2052 1.1829 0.1067 0.3267 0.0911 1.1953 0.0000 0.0813 0.0955 + 8. C 0.0388 0.0980 0.0433 0.0943 0.0965 1.0120 0.0813 0.0000 1.0185 + 9. C 0.0642 0.1613 0.0354 0.2188 0.1048 0.2069 0.0955 1.0185 0.0000 + 10. C 0.0270 0.0409 0.1001 0.0907 1.0456 0.0886 0.0986 0.1003 1.3578 + 11. H 0.0652 0.0497 0.9575 0.0553 0.0909 0.0310 0.0990 0.0211 0.0138 + 12. H 0.0318 0.0911 0.0533 0.9598 0.0526 0.1042 0.0232 0.0187 0.0171 + 13. H 0.0648 0.0515 0.0986 0.0257 0.1053 0.0584 0.9562 0.0483 0.0143 + 14. H 0.0111 0.0267 0.0589 0.0290 0.1041 0.0541 0.0762 0.9455 0.0462 + 15. H 0.0111 0.0267 0.0589 0.0290 0.1041 0.0541 0.0762 0.9455 0.0462 + 16. H 0.0097 0.0202 0.0208 0.0136 0.1092 0.0889 0.0114 0.0318 0.9628 + 17. H 0.0039 0.0061 0.0111 0.0149 0.0387 0.0898 0.0102 0.1164 0.0648 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0270 0.0652 0.0318 0.0648 0.0111 0.0111 0.0097 0.0039 + 2. C 0.0409 0.0497 0.0911 0.0515 0.0267 0.0267 0.0202 0.0061 + 3. C 0.1001 0.9575 0.0533 0.0986 0.0589 0.0589 0.0208 0.0111 + 4. C 0.0907 0.0553 0.9598 0.0257 0.0290 0.0290 0.0136 0.0149 + 5. C 1.0456 0.0909 0.0526 0.1053 0.1041 0.1041 0.1092 0.0387 + 6. C 0.0886 0.0310 0.1042 0.0584 0.0541 0.0541 0.0889 0.0898 + 7. C 0.0986 0.0990 0.0232 0.9562 0.0762 0.0762 0.0114 0.0102 + 8. C 0.1003 0.0211 0.0187 0.0483 0.9455 0.9455 0.0318 0.1164 + 9. C 1.3578 0.0138 0.0171 0.0143 0.0462 0.0462 0.9628 0.0648 + 10. C 0.0000 0.0166 0.0406 0.0133 0.1469 0.1469 0.0611 0.9605 + 11. H 0.0166 0.0000 0.0550 0.0169 0.0026 0.0026 0.0058 0.0017 + 12. H 0.0406 0.0550 0.0000 0.0260 0.0123 0.0123 0.0054 0.0164 + 13. H 0.0133 0.0169 0.0260 0.0000 0.0099 0.0099 0.0060 0.0215 + 14. H 0.1469 0.0026 0.0123 0.0099 0.0000 0.0266 0.0144 0.0061 + 15. H 0.1469 0.0026 0.0123 0.0099 0.0266 0.0000 0.0144 0.0061 + 16. H 0.0611 0.0058 0.0054 0.0060 0.0144 0.0144 0.0000 0.0413 + 17. H 0.9605 0.0017 0.0164 0.0215 0.0061 0.0061 0.0413 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 92.51350 3.48650 23 19 0 6 3 3 + 2 2 1.69 93.11819 2.88181 23 20 0 5 2 3 + 3 2 1.68 93.11819 2.88181 23 20 0 5 2 3 + 4 2 1.67 93.78155 2.21845 23 21 0 4 1 3 + 5 2 1.65 93.78155 2.21845 23 21 0 4 1 3 + 6 2 1.63 94.40436 1.59564 23 22 0 3 0 3 + 7 2 1.59 94.40436 1.59564 23 22 0 3 0 3 + 8 2 1.63 94.40436 1.59564 23 22 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 45.99984 (100.000% of 46) + Valence Lewis 48.40452 ( 96.809% of 50) + ================== ============================= + Total Lewis 94.40436 ( 98.338% of 96) + ----------------------------------------------------- + Valence non-Lewis 1.49884 ( 1.561% of 96) + Rydberg non-Lewis 0.09679 ( 0.101% of 96) + ================== ============================= + Total non-Lewis 1.59564 ( 1.662% of 96) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 19. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99182) LP ( 1)Br 1 s( 86.18%)p 0.16( 13.81%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9283 -0.0066 + 0.0000 0.0000 0.0000 0.3644 0.0080 + 0.0001 0.0000 0.0000 -0.0726 -0.0017 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0036 0.0008 -0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0085 + 0.0019 0.0002 0.0000 0.0039 0.0004 + -0.0002 0.0000 -0.0016 0.0003 0.0000 + 0.0000 0.0020 -0.0014 + 25. (1.97303) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0014 -0.0003 + 0.0000 0.0000 0.0000 -0.1990 0.0025 + 0.0003 0.0000 0.0000 -0.9799 0.0121 + 0.0007 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0079 -0.0009 -0.0006 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0032 + 0.0005 -0.0003 0.0000 -0.0001 -0.0001 + 0.0000 0.0000 0.0004 0.0018 0.0000 + 0.0000 -0.0030 -0.0043 + 26. (1.94480) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 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 0.0000 + 0.0000 0.0000 0.0000 0.9998 -0.0128 + -0.0011 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0097 0.0005 0.0006 0.0000 + 0.0018 -0.0003 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0042 0.0000 0.0000 0.0047 + -0.0020 0.0000 0.0000 + 27. (1.98371) BD ( 1)Br 1- C 2 + ( 51.62%) 0.7185*Br 1 s( 13.90%)p 6.18( 85.86%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3716 0.0312 + 0.0000 0.0000 0.0000 -0.9068 -0.0453 + -0.0035 0.0000 0.0000 0.1846 0.0093 + 0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.0161 0.0015 -0.0008 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0380 + 0.0037 0.0017 0.0000 -0.0225 0.0028 + -0.0009 0.0000 0.0076 -0.0015 0.0000 + 0.0000 -0.0081 0.0056 + ( 48.38%) 0.6955* C 2 s( 22.55%)p 3.42( 77.02%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4743 0.0207 0.0116 0.0000 + 0.8595 0.0205 -0.0300 -0.1732 -0.0054 + 0.0054 0.0000 0.0000 0.0000 -0.0171 + -0.0007 0.0000 0.0000 0.0000 0.0000 + 0.0410 0.0021 -0.0376 0.0092 0.0000 + -0.0222 0.0046 0.0000 0.0000 0.0149 + -0.0101 + 28. (1.98410) BD ( 1) C 2- C 3 + ( 50.20%) 0.7085* C 2 s( 38.70%)p 1.58( 61.15%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6220 -0.0093 -0.0055 -0.0001 + -0.1908 -0.0085 -0.0005 0.7580 -0.0205 + 0.0062 0.0000 0.0000 0.0000 -0.0162 + 0.0047 0.0000 0.0000 0.0000 0.0000 + -0.0134 0.0099 -0.0177 -0.0029 0.0000 + 0.0041 -0.0164 0.0000 0.0000 0.0106 + -0.0113 + ( 49.80%) 0.7057* C 3 s( 35.63%)p 1.80( 64.15%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5969 -0.0051 -0.0046 -0.0001 + 0.2754 -0.0279 0.0036 -0.7515 0.0056 + 0.0019 0.0000 0.0000 0.0000 -0.0100 + 0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0310 -0.0014 -0.0232 -0.0010 0.0000 + -0.0044 0.0161 0.0000 0.0000 -0.0148 + 0.0084 + 29. (1.69133) BD ( 2) C 2- C 3 + ( 52.96%) 0.7277* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0032 0.0165 0.0000 + 0.0000 0.0044 -0.0110 0.0052 0.0077 + 0.0000 0.0000 0.0000 0.0000 -0.0244 + 0.0000 0.0000 0.0013 0.0004 0.0000 + 0.0000 + ( 47.04%) 0.6859* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0021 0.0102 0.0000 + 0.0000 -0.0066 -0.0025 -0.0157 0.0062 + 0.0000 0.0000 0.0000 0.0000 -0.0214 + 0.0000 0.0000 0.0004 -0.0026 0.0000 + 0.0000 + 30. (1.98195) BD ( 1) C 2- C 7 + ( 49.85%) 0.7061* C 2 s( 38.53%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6206 -0.0082 -0.0033 -0.0001 + -0.4690 0.0004 -0.0012 -0.6268 0.0229 + -0.0028 0.0000 0.0000 0.0000 0.0194 + -0.0110 0.0000 0.0000 0.0000 0.0000 + 0.0008 0.0037 -0.0183 -0.0028 0.0000 + 0.0099 0.0129 0.0000 0.0000 0.0136 + -0.0059 + ( 50.15%) 0.7082* C 7 s( 35.58%)p 1.80( 64.20%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5964 -0.0088 -0.0035 -0.0002 + 0.5522 -0.0255 0.0041 0.5799 0.0097 + -0.0025 0.0000 0.0000 0.0000 0.0281 + -0.0038 0.0000 0.0000 0.0000 0.0000 + -0.0161 -0.0054 -0.0240 -0.0013 0.0000 + -0.0100 -0.0132 0.0000 0.0000 -0.0124 + 0.0111 + 31. (1.97471) BD ( 1) C 3- C 4 + ( 50.21%) 0.7086* C 3 s( 36.07%)p 1.77( 63.73%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6004 -0.0119 0.0012 -0.0001 + -0.7741 0.0123 0.0047 0.1924 -0.0295 + 0.0038 0.0000 0.0000 0.0000 -0.0045 + 0.0039 0.0000 0.0000 0.0000 0.0000 + 0.0313 0.0000 -0.0240 -0.0025 0.0000 + 0.0158 -0.0027 0.0000 0.0000 -0.0102 + 0.0115 + ( 49.79%) 0.7056* C 4 s( 35.77%)p 1.79( 64.06%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5980 -0.0100 -0.0003 -0.0002 + 0.7871 -0.0233 -0.0002 -0.1416 -0.0209 + 0.0042 0.0000 0.0000 0.0000 -0.0188 + -0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0194 -0.0043 -0.0214 -0.0030 0.0000 + -0.0146 0.0039 0.0000 0.0000 0.0136 + -0.0056 + 32. (1.97891) BD ( 1) C 3- H 11 + ( 61.38%) 0.7835* C 3 s( 28.14%)p 2.55( 71.76%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5303 0.0130 0.0035 0.0001 + 0.5674 0.0150 -0.0055 0.6287 0.0093 + -0.0041 0.0000 0.0000 0.0000 0.0198 + -0.0050 0.0000 0.0000 0.0000 0.0000 + -0.0020 -0.0002 -0.0117 0.0002 0.0000 + -0.0116 -0.0126 0.0000 0.0000 -0.0086 + 0.0067 + ( 38.62%) 0.6214* H 11 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0197 -0.0204 + 0.0000 + 33. (1.98172) BD ( 1) C 4- C 5 + ( 48.80%) 0.6986* C 4 s( 35.80%)p 1.79( 64.02%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5983 -0.0031 -0.0022 0.0000 + -0.5569 0.0264 0.0010 -0.5739 0.0005 + 0.0044 0.0000 0.0000 0.0000 0.0278 + -0.0014 0.0000 0.0000 0.0000 0.0000 + -0.0081 -0.0024 -0.0218 -0.0025 0.0000 + 0.0093 0.0112 0.0000 0.0000 0.0093 + -0.0118 + ( 51.20%) 0.7155* C 5 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.07%) + f 0.00( 0.07%) + 0.0000 0.6033 -0.0115 -0.0014 0.0000 + 0.4881 0.0120 -0.0052 0.6292 -0.0137 + 0.0010 0.0000 0.0000 0.0000 0.0227 + -0.0032 0.0000 0.0000 0.0000 0.0000 + 0.0004 0.0039 -0.0138 0.0001 0.0000 + -0.0127 -0.0129 0.0000 0.0000 -0.0161 + 0.0086 + 34. (1.63377) BD ( 2) C 4- C 5 + ( 49.95%) 0.7067* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0125 0.0112 0.0000 + 0.0000 -0.0019 0.0019 -0.0168 0.0031 + 0.0000 0.0000 0.0000 0.0000 -0.0197 + 0.0000 0.0000 0.0022 0.0011 0.0000 + 0.0000 + ( 50.05%) 0.7075* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0043 -0.0071 0.0000 + 0.0000 0.0120 -0.0037 0.0002 -0.0066 + 0.0000 0.0000 0.0000 0.0000 -0.0232 + 0.0000 0.0000 -0.0002 0.0034 0.0000 + 0.0000 + 35. (1.97951) BD ( 1) C 4- H 12 + ( 60.89%) 0.7803* C 4 s( 28.29%)p 2.53( 71.62%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5318 0.0107 0.0023 0.0002 + -0.2590 -0.0072 0.0029 0.8055 0.0132 + -0.0065 0.0000 0.0000 0.0000 -0.0109 + 0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0137 0.0049 -0.0108 0.0002 0.0000 + 0.0051 -0.0157 0.0000 0.0000 0.0084 + -0.0065 + ( 39.11%) 0.6254* H 12 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 0.0086 -0.0271 + 0.0000 + 36. (1.97136) BD ( 1) C 5- C 6 + ( 50.22%) 0.7086* C 5 s( 31.76%)p 2.14( 68.07%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5635 0.0118 -0.0007 0.0002 + 0.2963 -0.0036 0.0009 -0.7700 0.0016 + 0.0006 0.0000 0.0000 0.0000 -0.0164 + 0.0019 0.0000 0.0000 0.0000 0.0000 + -0.0173 0.0034 -0.0241 -0.0050 0.0000 + -0.0052 0.0169 0.0000 0.0000 -0.0104 + 0.0083 + ( 49.78%) 0.7056* C 6 s( 32.37%)p 2.08( 67.48%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5688 0.0112 -0.0008 0.0002 + -0.2275 -0.0020 0.0012 0.7893 -0.0053 + 0.0013 0.0000 0.0000 0.0000 -0.0103 + -0.0040 0.0000 0.0000 0.0000 0.0000 + -0.0192 0.0049 -0.0233 -0.0030 0.0000 + 0.0057 -0.0159 0.0000 0.0000 0.0123 + -0.0058 + 37. (1.97665) BD ( 1) C 5- C 10 + ( 51.31%) 0.7163* C 5 s( 31.64%)p 2.16( 68.23%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5625 -0.0018 0.0031 -0.0002 + -0.8201 -0.0086 0.0059 0.0961 -0.0212 + 0.0062 0.0000 0.0000 0.0000 0.0026 + 0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0191 -0.0047 -0.0164 -0.0030 0.0000 + 0.0181 0.0012 0.0000 0.0000 -0.0139 + 0.0001 + ( 48.69%) 0.6978* C 10 s( 31.96%)p 2.12( 67.87%)d 0.00( 0.13%) + f 0.00( 0.03%) + 0.0000 0.5653 0.0066 0.0002 0.0001 + 0.8168 -0.0093 -0.0084 0.1035 -0.0247 + 0.0026 0.0000 0.0000 0.0000 -0.0046 + -0.0039 0.0000 0.0000 0.0000 0.0000 + 0.0250 -0.0037 -0.0247 -0.0039 0.0000 + -0.0146 0.0009 0.0000 0.0000 0.0096 + 0.0059 + 38. (1.97480) BD ( 1) C 6- C 7 + ( 50.44%) 0.7102* C 6 s( 36.90%)p 1.71( 62.98%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6073 -0.0118 -0.0022 0.0001 + 0.7630 -0.0011 -0.0030 -0.2174 0.0195 + -0.0042 0.0000 0.0000 0.0000 -0.0043 + -0.0057 0.0000 0.0000 0.0000 0.0000 + 0.0201 -0.0044 -0.0126 0.0017 0.0000 + -0.0166 0.0028 0.0000 0.0000 0.0124 + -0.0124 + ( 49.56%) 0.7040* C 7 s( 35.95%)p 1.78( 63.83%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5995 -0.0060 -0.0016 -0.0001 + -0.7872 0.0170 0.0021 0.1338 0.0171 + -0.0039 0.0000 0.0000 0.0000 -0.0196 + -0.0016 0.0000 0.0000 0.0000 0.0000 + 0.0276 -0.0022 -0.0242 -0.0012 0.0000 + 0.0152 -0.0040 0.0000 0.0000 -0.0147 + 0.0058 + 39. (1.65899) BD ( 2) C 6- C 7 + ( 49.21%) 0.7015* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0069 -0.0073 0.0000 + 0.0000 0.0116 -0.0084 0.0091 0.0033 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0027 -0.0021 0.0000 + 0.0000 + ( 50.79%) 0.7127* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0094 0.0119 0.0000 + 0.0000 -0.0117 0.0045 0.0161 -0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0018 0.0019 0.0000 + 0.0000 + 40. (1.97874) BD ( 1) C 6- C 8 + ( 49.63%) 0.7045* C 6 s( 30.58%)p 2.27( 69.31%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5530 -0.0011 0.0036 -0.0003 + -0.6039 -0.0158 0.0122 -0.5727 0.0085 + -0.0005 0.0000 0.0000 0.0000 0.0156 + 0.0082 0.0000 0.0000 0.0000 0.0000 + 0.0082 0.0024 -0.0156 -0.0008 0.0000 + 0.0152 0.0100 0.0000 0.0000 0.0047 + -0.0125 + ( 50.37%) 0.7097* C 8 s( 27.71%)p 2.60( 72.15%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5264 -0.0042 0.0011 0.0000 + 0.7167 -0.0105 -0.0028 0.4558 0.0089 + 0.0035 0.0000 0.0000 0.0000 -0.0237 + 0.0024 0.0000 0.0000 0.0000 0.0000 + 0.0043 0.0038 -0.0235 0.0034 0.0000 + -0.0021 -0.0115 0.0000 0.0000 0.0001 + 0.0086 + 41. (1.97898) BD ( 1) C 7- H 13 + ( 61.43%) 0.7838* C 7 s( 28.30%)p 2.53( 71.60%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5318 0.0111 0.0050 0.0002 + 0.2685 0.0067 -0.0023 -0.8023 -0.0140 + 0.0085 0.0000 0.0000 0.0000 -0.0095 + 0.0048 0.0000 0.0000 0.0000 0.0000 + -0.0153 0.0044 -0.0127 -0.0001 0.0000 + -0.0055 0.0163 0.0000 0.0000 -0.0098 + 0.0059 + ( 38.57%) 0.6210* H 13 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0023 -0.0009 -0.0098 0.0261 + 0.0000 + 42. (1.98091) BD ( 1) C 8- C 9 + ( 51.85%) 0.7200* C 8 s( 27.36%)p 2.65( 72.50%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5229 -0.0117 -0.0010 0.0000 + -0.6961 0.0145 -0.0024 0.4901 0.0097 + 0.0045 0.0000 0.0000 0.0000 0.0236 + -0.0023 0.0000 0.0000 0.0000 0.0000 + -0.0024 0.0053 -0.0241 0.0038 0.0000 + 0.0022 -0.0121 0.0000 0.0000 0.0023 + 0.0077 + ( 48.15%) 0.6939* C 9 s( 31.00%)p 2.22( 68.83%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 0.5567 -0.0029 0.0012 -0.0003 + 0.5780 0.0081 -0.0121 -0.5942 0.0293 + 0.0016 0.0000 0.0000 0.0000 -0.0226 + 0.0046 0.0000 0.0000 0.0000 0.0000 + 0.0138 0.0050 -0.0246 -0.0049 0.0000 + -0.0129 0.0095 0.0000 0.0000 -0.0086 + -0.0061 + 43. (1.95859) BD ( 1) C 8- H 14 + ( 61.69%) 0.7854* C 8 s( 22.43%)p 3.45( 77.47%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4736 0.0071 0.0000 0.0000 + -0.0139 0.0008 -0.0023 -0.5244 -0.0015 + 0.0038 0.7068 0.0062 0.0005 -0.0004 + 0.0002 -0.0004 -0.0001 -0.0207 0.0027 + -0.0070 -0.0024 0.0183 -0.0013 -0.0023 + -0.0003 -0.0094 -0.0023 0.0006 0.0008 + 0.0068 + ( 38.31%) 0.6189* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0022 -0.0001 0.0001 0.0188 + -0.0248 + 44. (1.95859) BD ( 1) C 8- H 15 + ( 61.69%) 0.7854* C 8 s( 22.43%)p 3.45( 77.47%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4736 0.0071 0.0000 0.0000 + -0.0139 0.0008 -0.0023 -0.5244 -0.0015 + 0.0038 -0.7068 -0.0062 -0.0005 -0.0004 + 0.0002 0.0004 0.0001 0.0207 -0.0027 + -0.0070 -0.0024 0.0183 -0.0013 0.0023 + -0.0003 -0.0094 0.0023 -0.0006 0.0008 + 0.0068 + ( 38.31%) 0.6189* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0022 -0.0001 0.0001 0.0188 + 0.0248 + 45. (1.98645) BD ( 1) C 9- C 10 + ( 49.53%) 0.7038* C 9 s( 37.87%)p 1.64( 61.93%)d 0.00( 0.16%) + f 0.00( 0.04%) + 0.0000 0.6153 0.0102 0.0001 0.0000 + 0.1921 0.0174 -0.0094 0.7619 -0.0383 + -0.0017 0.0000 0.0000 0.0000 0.0213 + 0.0006 0.0000 0.0000 0.0000 0.0000 + -0.0199 0.0054 -0.0266 -0.0039 0.0000 + -0.0054 -0.0131 0.0000 0.0000 -0.0106 + -0.0089 + ( 50.47%) 0.7104* C 10 s( 37.27%)p 1.68( 62.52%)d 0.00( 0.17%) + f 0.00( 0.04%) + 0.0000 0.6103 -0.0123 -0.0022 0.0000 + -0.3310 0.0362 -0.0068 -0.7171 0.0094 + 0.0012 0.0000 0.0000 0.0000 0.0132 + -0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0271 0.0002 -0.0275 -0.0040 0.0000 + 0.0042 0.0149 0.0000 0.0000 0.0133 + 0.0046 + 46. (1.91234) BD ( 2) C 9- C 10 + ( 49.51%) 0.7036* C 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9990 0.0273 -0.0118 0.0000 + 0.0000 0.0123 0.0000 0.0241 -0.0029 + 0.0000 0.0000 0.0000 0.0000 -0.0195 + 0.0000 0.0000 0.0002 0.0037 0.0000 + 0.0000 + ( 50.49%) 0.7106* C 10 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9991 0.0215 0.0140 0.0000 + 0.0000 -0.0012 0.0026 -0.0265 0.0021 + 0.0000 0.0000 0.0000 0.0000 -0.0204 + 0.0000 0.0000 -0.0019 -0.0011 0.0000 + 0.0000 + 47. (1.98494) BD ( 1) C 9- H 16 + ( 60.81%) 0.7798* C 9 s( 30.96%)p 2.23( 68.95%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.5564 -0.0058 -0.0011 0.0002 + -0.7920 -0.0115 0.0052 -0.2493 -0.0016 + -0.0021 0.0000 0.0000 0.0000 0.0083 + -0.0033 0.0000 0.0000 0.0000 0.0000 + 0.0170 -0.0046 -0.0057 0.0035 0.0000 + 0.0156 0.0045 0.0000 0.0000 -0.0059 + -0.0124 + ( 39.19%) 0.6260* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0014 -0.0002 0.0272 0.0075 + 0.0000 + 48. (1.98382) BD ( 1) C 10- H 17 + ( 61.10%) 0.7817* C 10 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.5530 0.0045 0.0019 -0.0002 + -0.4696 -0.0051 0.0027 0.6874 0.0118 + -0.0069 0.0000 0.0000 0.0000 -0.0165 + 0.0058 0.0000 0.0000 0.0000 0.0000 + -0.0064 0.0016 -0.0078 0.0023 0.0000 + 0.0093 -0.0135 0.0000 0.0000 0.0136 + 0.0012 + ( 38.90%) 0.6237* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0014 -0.0008 0.0164 -0.0225 + 0.0000 + ---------------- non-Lewis ---------------------------------------------------- + 49. (0.02938) BD*( 1)Br 1- C 2 + ( 48.38%) 0.6955*Br 1 s( 13.90%)p 6.18( 85.86%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3716 -0.0312 + 0.0000 0.0000 0.0000 0.9068 0.0453 + 0.0035 0.0000 0.0000 -0.1846 -0.0093 + -0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0161 -0.0015 0.0008 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0380 + -0.0037 -0.0017 0.0000 0.0225 -0.0028 + 0.0009 0.0000 -0.0076 0.0015 0.0000 + 0.0000 0.0081 -0.0056 + ( 51.62%) -0.7185* C 2 s( 22.55%)p 3.42( 77.02%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 -0.4743 -0.0207 -0.0116 0.0000 + -0.8595 -0.0205 0.0300 0.1732 0.0054 + -0.0054 0.0000 0.0000 0.0000 0.0171 + 0.0007 0.0000 0.0000 0.0000 0.0000 + -0.0410 -0.0021 0.0376 -0.0092 0.0000 + 0.0222 -0.0046 0.0000 0.0000 -0.0149 + 0.0101 + 50. (0.02674) BD*( 1) C 2- C 3 + ( 49.80%) 0.7057* C 2 s( 38.70%)p 1.58( 61.15%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6220 -0.0093 -0.0055 -0.0001 + -0.1908 -0.0085 -0.0005 0.7580 -0.0205 + 0.0062 0.0000 0.0000 0.0000 -0.0162 + 0.0047 0.0000 0.0000 0.0000 0.0000 + -0.0134 0.0099 -0.0177 -0.0029 0.0000 + 0.0041 -0.0164 0.0000 0.0000 0.0106 + -0.0113 + ( 50.20%) -0.7085* C 3 s( 35.63%)p 1.80( 64.15%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5969 -0.0051 -0.0046 -0.0001 + 0.2754 -0.0279 0.0036 -0.7515 0.0056 + 0.0019 0.0000 0.0000 0.0000 -0.0100 + 0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0310 -0.0014 -0.0232 -0.0010 0.0000 + -0.0044 0.0161 0.0000 0.0000 -0.0148 + 0.0084 + 51. (0.39758) BD*( 2) C 2- C 3 + ( 47.04%) 0.6859* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9994 -0.0032 -0.0165 0.0000 + 0.0000 -0.0044 0.0110 -0.0052 -0.0077 + 0.0000 0.0000 0.0000 0.0000 0.0244 + 0.0000 0.0000 -0.0013 -0.0004 0.0000 + 0.0000 + ( 52.96%) -0.7277* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.9995 -0.0021 -0.0102 0.0000 + 0.0000 0.0066 0.0025 0.0157 -0.0062 + 0.0000 0.0000 0.0000 0.0000 0.0214 + 0.0000 0.0000 -0.0004 0.0026 0.0000 + 0.0000 + 52. (0.02575) BD*( 1) C 2- C 7 + ( 50.15%) 0.7082* C 2 s( 38.53%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6206 -0.0082 -0.0033 -0.0001 + -0.4690 0.0004 -0.0012 -0.6268 0.0229 + -0.0028 0.0000 0.0000 0.0000 0.0194 + -0.0110 0.0000 0.0000 0.0000 0.0000 + 0.0008 0.0037 -0.0183 -0.0028 0.0000 + 0.0099 0.0129 0.0000 0.0000 0.0136 + -0.0059 + ( 49.85%) -0.7061* C 7 s( 35.58%)p 1.80( 64.20%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5964 -0.0088 -0.0035 -0.0002 + 0.5522 -0.0255 0.0041 0.5799 0.0097 + -0.0025 0.0000 0.0000 0.0000 0.0281 + -0.0038 0.0000 0.0000 0.0000 0.0000 + -0.0161 -0.0054 -0.0240 -0.0013 0.0000 + -0.0100 -0.0132 0.0000 0.0000 -0.0124 + 0.0111 + 53. (0.01329) BD*( 1) C 3- C 4 + ( 49.79%) 0.7056* C 3 s( 36.07%)p 1.77( 63.73%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6004 0.0119 -0.0012 0.0001 + 0.7741 -0.0123 -0.0047 -0.1924 0.0295 + -0.0038 0.0000 0.0000 0.0000 0.0045 + -0.0039 0.0000 0.0000 0.0000 0.0000 + -0.0313 0.0000 0.0240 0.0025 0.0000 + -0.0158 0.0027 0.0000 0.0000 0.0102 + -0.0115 + ( 50.21%) -0.7086* C 4 s( 35.77%)p 1.79( 64.06%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.5980 0.0100 0.0003 0.0002 + -0.7871 0.0233 0.0002 0.1416 0.0209 + -0.0042 0.0000 0.0000 0.0000 0.0188 + 0.0030 0.0000 0.0000 0.0000 0.0000 + -0.0194 0.0043 0.0214 0.0030 0.0000 + 0.0146 -0.0039 0.0000 0.0000 -0.0136 + 0.0056 + 54. (0.01297) BD*( 1) C 3- H 11 + ( 38.62%) 0.6214* C 3 s( 28.14%)p 2.55( 71.76%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5303 -0.0130 -0.0035 -0.0001 + -0.5674 -0.0150 0.0055 -0.6287 -0.0093 + 0.0041 0.0000 0.0000 0.0000 -0.0198 + 0.0050 0.0000 0.0000 0.0000 0.0000 + 0.0020 0.0002 0.0117 -0.0002 0.0000 + 0.0116 0.0126 0.0000 0.0000 0.0086 + -0.0067 + ( 61.38%) -0.7835* H 11 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0197 0.0204 + 0.0000 + 55. (0.01884) BD*( 1) C 4- C 5 + ( 51.20%) 0.7155* C 4 s( 35.80%)p 1.79( 64.02%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5983 -0.0031 -0.0022 0.0000 + -0.5569 0.0264 0.0010 -0.5739 0.0005 + 0.0044 0.0000 0.0000 0.0000 0.0278 + -0.0014 0.0000 0.0000 0.0000 0.0000 + -0.0081 -0.0024 -0.0218 -0.0025 0.0000 + 0.0093 0.0112 0.0000 0.0000 0.0093 + -0.0118 + ( 48.80%) -0.6986* C 5 s( 36.41%)p 1.74( 63.45%)d 0.00( 0.07%) + f 0.00( 0.07%) + 0.0000 0.6033 -0.0115 -0.0014 0.0000 + 0.4881 0.0120 -0.0052 0.6292 -0.0137 + 0.0010 0.0000 0.0000 0.0000 0.0227 + -0.0032 0.0000 0.0000 0.0000 0.0000 + 0.0004 0.0039 -0.0138 0.0001 0.0000 + -0.0127 -0.0129 0.0000 0.0000 -0.0161 + 0.0086 + 56. (0.37263) BD*( 2) C 4- C 5 + ( 50.05%) 0.7075* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9995 0.0125 0.0112 0.0000 + 0.0000 -0.0019 0.0019 -0.0168 0.0031 + 0.0000 0.0000 0.0000 0.0000 -0.0197 + 0.0000 0.0000 0.0022 0.0011 0.0000 + 0.0000 + ( 49.95%) -0.7067* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0043 -0.0071 0.0000 + 0.0000 0.0120 -0.0037 0.0002 -0.0066 + 0.0000 0.0000 0.0000 0.0000 -0.0232 + 0.0000 0.0000 -0.0002 0.0034 0.0000 + 0.0000 + 57. (0.01327) BD*( 1) C 4- H 12 + ( 39.11%) 0.6254* C 4 s( 28.29%)p 2.53( 71.62%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5318 -0.0107 -0.0023 -0.0002 + 0.2590 0.0072 -0.0029 -0.8055 -0.0132 + 0.0065 0.0000 0.0000 0.0000 0.0109 + -0.0030 0.0000 0.0000 0.0000 0.0000 + 0.0137 -0.0049 0.0108 -0.0002 0.0000 + -0.0051 0.0157 0.0000 0.0000 -0.0084 + 0.0065 + ( 60.89%) -0.7803* H 12 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 -0.0086 0.0271 + 0.0000 + 58. (0.02726) BD*( 1) C 5- C 6 + ( 49.78%) 0.7056* C 5 s( 31.76%)p 2.14( 68.07%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.5635 -0.0118 0.0007 -0.0002 + -0.2963 0.0036 -0.0009 0.7700 -0.0016 + -0.0006 0.0000 0.0000 0.0000 0.0164 + -0.0019 0.0000 0.0000 0.0000 0.0000 + 0.0173 -0.0034 0.0241 0.0050 0.0000 + 0.0052 -0.0169 0.0000 0.0000 0.0104 + -0.0083 + ( 50.22%) -0.7086* C 6 s( 32.37%)p 2.08( 67.48%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 -0.5688 -0.0112 0.0008 -0.0002 + 0.2275 0.0020 -0.0012 -0.7893 0.0053 + -0.0013 0.0000 0.0000 0.0000 0.0103 + 0.0040 0.0000 0.0000 0.0000 0.0000 + 0.0192 -0.0049 0.0233 0.0030 0.0000 + -0.0057 0.0159 0.0000 0.0000 -0.0123 + 0.0058 + 59. (0.02024) BD*( 1) C 5- C 10 + ( 48.69%) 0.6978* C 5 s( 31.64%)p 2.16( 68.23%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 -0.5625 0.0018 -0.0031 0.0002 + 0.8201 0.0086 -0.0059 -0.0961 0.0212 + -0.0062 0.0000 0.0000 0.0000 -0.0026 + -0.0050 0.0000 0.0000 0.0000 0.0000 + -0.0191 0.0047 0.0164 0.0030 0.0000 + -0.0181 -0.0012 0.0000 0.0000 0.0139 + -0.0001 + ( 51.31%) -0.7163* C 10 s( 31.96%)p 2.12( 67.87%)d 0.00( 0.13%) + f 0.00( 0.03%) + 0.0000 -0.5653 -0.0066 -0.0002 -0.0001 + -0.8168 0.0093 0.0084 -0.1035 0.0247 + -0.0026 0.0000 0.0000 0.0000 0.0046 + 0.0039 0.0000 0.0000 0.0000 0.0000 + -0.0250 0.0037 0.0247 0.0039 0.0000 + 0.0146 -0.0009 0.0000 0.0000 -0.0096 + -0.0059 + 60. (0.02020) BD*( 1) C 6- C 7 + ( 49.56%) 0.7040* C 6 s( 36.90%)p 1.71( 62.98%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6073 -0.0118 -0.0022 0.0001 + 0.7630 -0.0011 -0.0030 -0.2174 0.0195 + -0.0042 0.0000 0.0000 0.0000 -0.0043 + -0.0057 0.0000 0.0000 0.0000 0.0000 + 0.0201 -0.0044 -0.0126 0.0017 0.0000 + -0.0166 0.0028 0.0000 0.0000 0.0124 + -0.0124 + ( 50.44%) -0.7102* C 7 s( 35.95%)p 1.78( 63.83%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5995 -0.0060 -0.0016 -0.0001 + -0.7872 0.0170 0.0021 0.1338 0.0171 + -0.0039 0.0000 0.0000 0.0000 -0.0196 + -0.0016 0.0000 0.0000 0.0000 0.0000 + 0.0276 -0.0022 -0.0242 -0.0012 0.0000 + 0.0152 -0.0040 0.0000 0.0000 -0.0147 + 0.0058 + 61. (0.32444) BD*( 2) C 6- C 7 + ( 50.79%) 0.7127* C 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9996 0.0069 -0.0073 0.0000 + 0.0000 0.0116 -0.0084 0.0091 0.0033 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0027 -0.0021 0.0000 + 0.0000 + ( 49.21%) -0.7015* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9994 0.0094 0.0119 0.0000 + 0.0000 -0.0117 0.0045 0.0161 -0.0004 + 0.0000 0.0000 0.0000 0.0000 -0.0218 + 0.0000 0.0000 0.0018 0.0019 0.0000 + 0.0000 + 62. (0.01723) BD*( 1) C 6- C 8 + ( 50.37%) 0.7097* C 6 s( 30.58%)p 2.27( 69.31%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5530 -0.0011 0.0036 -0.0003 + -0.6039 -0.0158 0.0122 -0.5727 0.0085 + -0.0005 0.0000 0.0000 0.0000 0.0156 + 0.0082 0.0000 0.0000 0.0000 0.0000 + 0.0082 0.0024 -0.0156 -0.0008 0.0000 + 0.0152 0.0100 0.0000 0.0000 0.0047 + -0.0125 + ( 49.63%) -0.7045* C 8 s( 27.71%)p 2.60( 72.15%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5264 -0.0042 0.0011 0.0000 + 0.7167 -0.0105 -0.0028 0.4558 0.0089 + 0.0035 0.0000 0.0000 0.0000 -0.0237 + 0.0024 0.0000 0.0000 0.0000 0.0000 + 0.0043 0.0038 -0.0235 0.0034 0.0000 + -0.0021 -0.0115 0.0000 0.0000 0.0001 + 0.0086 + 63. (0.01508) BD*( 1) C 7- H 13 + ( 38.57%) 0.6210* C 7 s( 28.30%)p 2.53( 71.60%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5318 -0.0111 -0.0050 -0.0002 + -0.2685 -0.0067 0.0023 0.8023 0.0140 + -0.0085 0.0000 0.0000 0.0000 0.0095 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0153 -0.0044 0.0127 0.0001 0.0000 + 0.0055 -0.0163 0.0000 0.0000 0.0098 + -0.0059 + ( 61.43%) -0.7838* H 13 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0023 0.0009 0.0098 -0.0261 + 0.0000 + 64. (0.01083) BD*( 1) C 8- C 9 + ( 48.15%) 0.6939* C 8 s( 27.36%)p 2.65( 72.50%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 -0.5229 0.0117 0.0010 0.0000 + 0.6961 -0.0145 0.0024 -0.4901 -0.0097 + -0.0045 0.0000 0.0000 0.0000 -0.0236 + 0.0023 0.0000 0.0000 0.0000 0.0000 + 0.0024 -0.0053 0.0241 -0.0038 0.0000 + -0.0022 0.0121 0.0000 0.0000 -0.0023 + -0.0077 + ( 51.85%) -0.7200* C 9 s( 31.00%)p 2.22( 68.83%)d 0.00( 0.14%) + f 0.00( 0.04%) + 0.0000 -0.5567 0.0029 -0.0012 0.0003 + -0.5780 -0.0081 0.0121 0.5942 -0.0293 + -0.0016 0.0000 0.0000 0.0000 0.0226 + -0.0046 0.0000 0.0000 0.0000 0.0000 + -0.0138 -0.0050 0.0246 0.0049 0.0000 + 0.0129 -0.0095 0.0000 0.0000 0.0086 + 0.0061 + 65. (0.01468) BD*( 1) C 8- H 14 + ( 38.31%) 0.6189* C 8 s( 22.43%)p 3.45( 77.47%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4736 -0.0071 0.0000 0.0000 + 0.0139 -0.0008 0.0023 0.5244 0.0015 + -0.0038 -0.7068 -0.0062 -0.0005 0.0004 + -0.0002 0.0004 0.0001 0.0207 -0.0027 + 0.0070 0.0024 -0.0183 0.0013 0.0023 + 0.0003 0.0094 0.0023 -0.0006 -0.0008 + -0.0068 + ( 61.69%) -0.7854* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0022 0.0001 -0.0001 -0.0188 + 0.0248 + 66. (0.01468) BD*( 1) C 8- H 15 + ( 38.31%) 0.6189* C 8 s( 22.43%)p 3.45( 77.47%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4736 -0.0071 0.0000 0.0000 + 0.0139 -0.0008 0.0023 0.5244 0.0015 + -0.0038 0.7068 0.0062 0.0005 0.0004 + -0.0002 -0.0004 -0.0001 -0.0207 0.0027 + 0.0070 0.0024 -0.0183 0.0013 -0.0023 + 0.0003 0.0094 -0.0023 0.0006 -0.0008 + -0.0068 + ( 61.69%) -0.7854* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0022 0.0001 -0.0001 -0.0188 + -0.0248 + 67. (0.00726) BD*( 1) C 9- C 10 + ( 50.47%) 0.7104* C 9 s( 37.87%)p 1.64( 61.93%)d 0.00( 0.16%) + f 0.00( 0.04%) + 0.0000 0.6153 0.0102 0.0001 0.0000 + 0.1921 0.0174 -0.0094 0.7619 -0.0383 + -0.0017 0.0000 0.0000 0.0000 0.0213 + 0.0006 0.0000 0.0000 0.0000 0.0000 + -0.0199 0.0054 -0.0266 -0.0039 0.0000 + -0.0054 -0.0131 0.0000 0.0000 -0.0106 + -0.0089 + ( 49.53%) -0.7038* C 10 s( 37.27%)p 1.68( 62.52%)d 0.00( 0.17%) + f 0.00( 0.04%) + 0.0000 0.6103 -0.0123 -0.0022 0.0000 + -0.3310 0.0362 -0.0068 -0.7171 0.0094 + 0.0012 0.0000 0.0000 0.0000 0.0132 + -0.0056 0.0000 0.0000 0.0000 0.0000 + -0.0271 0.0002 -0.0275 -0.0040 0.0000 + 0.0042 0.0149 0.0000 0.0000 0.0133 + 0.0046 + 68. (0.08936) BD*( 2) C 9- C 10 + ( 50.49%) 0.7106* C 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9990 0.0273 -0.0118 0.0000 + 0.0000 0.0123 0.0000 0.0241 -0.0029 + 0.0000 0.0000 0.0000 0.0000 -0.0195 + 0.0000 0.0000 0.0002 0.0037 0.0000 + 0.0000 + ( 49.51%) -0.7036* C 10 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.9991 0.0215 0.0140 0.0000 + 0.0000 -0.0012 0.0026 -0.0265 0.0021 + 0.0000 0.0000 0.0000 0.0000 -0.0204 + 0.0000 0.0000 -0.0019 -0.0011 0.0000 + 0.0000 + 69. (0.01309) BD*( 1) C 9- H 16 + ( 39.19%) 0.6260* C 9 s( 30.96%)p 2.23( 68.95%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.5564 0.0058 0.0011 -0.0002 + 0.7920 0.0115 -0.0052 0.2493 0.0016 + 0.0021 0.0000 0.0000 0.0000 -0.0083 + 0.0033 0.0000 0.0000 0.0000 0.0000 + -0.0170 0.0046 0.0057 -0.0035 0.0000 + -0.0156 -0.0045 0.0000 0.0000 0.0059 + 0.0124 + ( 60.81%) -0.7798* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0014 0.0002 -0.0272 -0.0075 + 0.0000 + 70. (0.01404) BD*( 1) C 10- H 17 + ( 38.90%) 0.6237* C 10 s( 30.59%)p 2.27( 69.33%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.5530 -0.0045 -0.0019 0.0002 + 0.4696 0.0051 -0.0027 -0.6874 -0.0118 + 0.0069 0.0000 0.0000 0.0000 0.0165 + -0.0058 0.0000 0.0000 0.0000 0.0000 + 0.0064 -0.0016 0.0078 -0.0023 0.0000 + -0.0093 0.0135 0.0000 0.0000 -0.0136 + -0.0012 + ( 61.10%) -0.7817* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0014 0.0008 -0.0164 0.0225 + 0.0000 + 71. (0.00343) RY ( 1)Br 1 s( 0.00%)p 1.00( 31.62%)d 2.07( 65.39%) + f 0.09( 2.99%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0020 -0.5547 + 0.0925 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.7887 0.0610 -0.0216 0.0000 + -0.1654 -0.0157 0.0039 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.1144 0.0000 0.0000 -0.1189 + 0.0518 0.0000 0.0000 + 72. (0.00118) RY ( 2)Br 1 s( 0.00%)p 1.00( 41.22%)d 1.31( 54.05%) + f 0.11( 4.73%) + 0.0000 0.0000 0.0000 0.0000 0.0042 + -0.0006 0.0000 0.0000 0.0000 -0.1308 + 0.0096 0.0000 0.0000 -0.0004 -0.6261 + 0.0548 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6738 -0.0579 -0.0292 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2855 + 0.0246 -0.0121 0.0000 0.0072 0.0067 + 0.0003 0.0000 0.0091 0.0556 0.0000 + 0.0000 -0.1201 -0.1723 + 73. (0.00022) RY ( 3)Br 1 s( 38.40%)p 0.24( 9.31%)d 1.21( 46.56%) + f 0.15( 5.73%) + 0.0000 0.0000 0.0000 -0.0008 0.6196 + 0.0117 0.0000 0.0000 0.0113 0.1859 + -0.2363 0.0000 0.0000 -0.0028 -0.0373 + 0.0347 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1154 -0.0926 -0.0199 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.2499 + -0.2043 0.0408 0.0000 0.5539 0.1748 + -0.0099 0.0000 -0.1186 0.0278 0.0000 + 0.0000 -0.1667 0.1213 + 74. (0.00017) RY ( 4)Br 1 s( 5.10%)p13.10( 66.87%)d 5.43( 27.70%) + f 0.06( 0.32%) + 0.0000 0.0000 0.0000 -0.0139 0.2252 + 0.0112 0.0000 0.0000 0.0689 -0.7892 + -0.0521 0.0000 0.0000 -0.0135 0.1941 + 0.0220 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1501 0.0469 -0.0181 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.4273 + 0.0278 0.0643 0.0000 -0.2402 0.0698 + -0.0434 0.0000 0.0389 -0.0032 0.0000 + 0.0000 -0.0313 0.0268 + 75. (0.00012) RY ( 5)Br 1 s( 0.00%)p 1.00( 0.18%)d99.99( 95.12%) + f25.91( 4.69%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0004 -0.0390 + 0.0172 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.1498 0.0696 0.0073 0.0000 + 0.8351 0.4709 0.0688 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0007 0.0000 0.0000 -0.0850 + -0.1993 0.0000 0.0000 + 76. (0.00003) RY ( 6)Br 1 s( 0.09%)p99.99( 20.36%)d99.99( 73.77%) + f64.65( 5.79%) + 77. (0.00002) RY ( 7)Br 1 s( 29.83%)p 0.18( 5.34%)d 2.10( 62.52%) + f 0.08( 2.31%) + 78. (0.00001) RY ( 8)Br 1 s( 0.80%)p42.70( 34.32%)d71.47( 57.44%) + f 9.26( 7.44%) + 79. (0.00001) RY ( 9)Br 1 s( 4.86%)p 2.90( 14.09%)d16.33( 79.30%) + f 0.36( 1.75%) + 80. (0.00000) RY (10)Br 1 s( 20.35%)p 1.51( 30.71%)d 1.45( 29.54%) + f 0.95( 19.39%) + 81. (0.00000) RY (11)Br 1 s( 0.00%)p 1.00( 18.82%)d 3.18( 59.77%) + f 1.14( 21.41%) + 82. (0.00000) RY (12)Br 1 s( 2.29%)p24.94( 57.06%)d 6.98( 15.97%) + f10.79( 24.68%) + 83. (0.00000) RY (13)Br 1 s( 7.74%)p 4.13( 31.99%)d 4.06( 31.47%) + f 3.72( 28.80%) + 84. (0.00000) RY (14)Br 1 s( 0.21%)p20.88( 4.32%)d99.99( 60.50%) + f99.99( 34.98%) + 85. (0.00000) RY (15)Br 1 s( 4.07%)p 3.57( 14.52%)d 6.63( 26.94%) + f13.40( 54.47%) + 86. (0.00000) RY (16)Br 1 s( 15.22%)p 0.59( 9.05%)d 3.12( 47.45%) + f 1.86( 28.29%) + 87. (0.00000) RY (17)Br 1 s( 0.00%)p 1.00( 22.15%)d 1.48( 32.85%) + f 2.03( 45.00%) + 88. (0.00000) RY (18)Br 1 s( 0.00%)p 1.00( 0.43%)d92.00( 39.85%) + f99.99( 59.72%) + 89. (0.00000) RY (19)Br 1 s( 7.06%)p 2.69( 18.98%)d 6.68( 47.15%) + f 3.80( 26.82%) + 90. (0.00000) RY (20)Br 1 s( 0.00%)p 1.00( 36.22%)d 1.60( 58.01%) + f 0.16( 5.77%) + 91. (0.00000) RY (21)Br 1 s( 0.00%)p 1.00( 18.54%)d 3.41( 63.26%) + f 0.98( 18.20%) + 92. (0.00000) RY (22)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 96.09%) + f 0.04( 3.91%) + 93. (0.00000) RY (23)Br 1 s( 0.00%)p 1.00( 11.77%)d 5.61( 65.99%) + f 1.89( 22.24%) + 94. (0.00000) RY (24)Br 1 s( 55.05%)p 0.12( 6.38%)d 0.61( 33.51%) + f 0.09( 5.06%) + 95. (0.00000) RY (25)Br 1 s( 0.00%)p 1.00( 59.98%)d 0.34( 20.43%) + f 0.33( 19.59%) + 96. (0.00000) RY (26)Br 1 s( 0.59%)p 0.18( 0.11%)d99.99( 92.16%) + f12.09( 7.14%) + 97. (0.00000) RY (27)Br 1 s( 3.29%)p 3.72( 12.22%)d11.71( 38.50%) + f13.98( 45.98%) + 98. (0.00000) RY (28)Br 1 s( 4.94%)p 1.64( 8.11%)d12.03( 59.44%) + f 5.57( 27.51%) + 99. (0.00000) RY (29)Br 1 s( 0.00%)p 1.00( 0.30%)d10.76( 3.23%) + f99.99( 96.46%) + 100. (0.00000) RY (30)Br 1 s( 0.04%)p99.99( 15.40%)d99.99( 15.78%) + f99.99( 68.78%) + 101. (0.00514) RY ( 1) C 2 s( 2.65%)p34.84( 92.32%)d 1.87( 4.95%) + f 0.03( 0.08%) + 0.0000 0.0047 0.1253 -0.1030 0.0126 + 0.0198 -0.9471 -0.0692 -0.0065 0.1425 + 0.0282 0.0000 0.0000 0.0000 -0.0108 + -0.0852 0.0000 0.0000 0.0000 0.0000 + -0.0382 0.1922 0.0597 0.0125 0.0000 + 0.0162 -0.0070 0.0000 0.0000 -0.0198 + 0.0073 + 102. (0.00457) RY ( 2) C 2 s( 0.03%)p99.99( 89.81%)d99.99( 9.59%) + f16.15( 0.56%) + 0.0000 0.0007 -0.0030 0.0183 0.0016 + 0.0099 0.1336 0.0009 0.0381 0.9368 + -0.0339 0.0000 0.0000 0.0000 0.2806 + -0.0533 0.0000 0.0000 0.0000 0.0000 + 0.1198 -0.0008 -0.0025 0.0029 0.0000 + 0.0058 0.0134 0.0000 0.0000 0.0391 + 0.0621 + 103. (0.00264) RY ( 3) C 2 s( 0.00%)p 1.00( 46.27%)d 1.15( 53.08%) + f 0.01( 0.66%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0066 0.6801 0.0091 0.0000 + 0.0000 0.7102 -0.0292 -0.1594 -0.0084 + 0.0000 0.0000 0.0000 0.0000 -0.0670 + 0.0000 0.0000 0.0407 -0.0205 0.0000 + 0.0000 + 104. (0.00061) RY ( 4) C 2 s( 76.12%)p 0.07( 5.49%)d 0.22( 16.43%) + f 0.03( 1.96%) + 0.0000 0.0175 0.6603 -0.5697 -0.0194 + 0.0151 0.1640 0.1623 -0.0018 -0.0190 + -0.0331 0.0000 0.0000 0.0000 0.1372 + -0.0514 0.0000 0.0000 0.0000 0.0000 + -0.3102 -0.0013 0.1979 -0.0863 0.0000 + 0.0968 -0.0201 0.0000 0.0000 -0.0507 + 0.0850 + 105. (0.00054) RY ( 5) C 2 s( 0.08%)p99.99( 14.70%)d99.99( 75.98%) + f99.99( 9.23%) + 0.0000 -0.0003 0.0083 0.0276 0.0035 + 0.0009 0.0795 0.1217 -0.0147 0.2974 + 0.1929 0.0000 0.0000 0.0000 -0.8000 + -0.0287 0.0000 0.0000 0.0000 0.0000 + -0.3395 0.0606 -0.0055 -0.0008 0.0000 + 0.0536 0.0951 0.0000 0.0000 -0.1784 + -0.2204 + 106. (0.00050) RY ( 6) C 2 s( 0.00%)p 1.00( 0.14%)d99.99( 99.16%) + f 4.84( 0.70%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0081 -0.0370 -0.0026 0.0000 + 0.0000 0.2163 0.1100 0.7531 0.6046 + 0.0000 0.0000 0.0000 0.0000 0.0076 + 0.0000 0.0000 0.0431 0.0712 0.0000 + 0.0000 + 107. (0.00034) RY ( 7) C 2 s( 0.00%)p 1.00( 74.36%)d 0.23( 17.25%) + f 0.11( 8.39%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0139 0.4353 0.7443 0.0000 + 0.0000 -0.3891 -0.0832 0.0991 0.0657 + 0.0000 0.0000 0.0000 0.0000 -0.0088 + 0.0000 0.0000 -0.2645 0.1177 0.0000 + 0.0000 + 108. (0.00026) RY ( 8) C 2 s( 0.30%)p37.27( 11.35%)d99.99( 60.66%) + f90.86( 27.68%) + 0.0000 0.0038 0.0425 0.0348 0.0038 + 0.0027 0.0201 0.1471 -0.0098 0.0061 + 0.3022 0.0000 0.0000 0.0000 0.2313 + 0.6397 0.0000 0.0000 0.0000 0.0000 + 0.0822 0.3644 0.0610 -0.0257 0.0000 + 0.0235 -0.1574 0.0000 0.0000 -0.3086 + -0.3953 + 109. (0.00023) RY ( 9) C 2 s( 3.43%)p 7.11( 24.36%)d15.71( 53.82%) + f 5.37( 18.40%) + 0.0000 0.0113 -0.1197 0.1345 -0.0414 + 0.0204 0.0847 0.4696 -0.0016 -0.0698 + -0.1030 0.0000 0.0000 0.0000 -0.0146 + -0.3673 0.0000 0.0000 0.0000 0.0000 + 0.1827 0.5776 0.1709 -0.0826 0.0000 + 0.3399 -0.0722 0.0000 0.0000 -0.1054 + 0.2284 + 110. (0.00008) RY (10) C 2 s( 15.95%)p 0.31( 4.90%)d 4.05( 64.61%) + f 0.91( 14.54%) + 111. (0.00003) RY (11) C 2 s( 1.95%)p31.43( 61.33%)d 3.70( 7.22%) + f15.12( 29.50%) + 112. (0.00001) RY (12) C 2 s( 58.11%)p 0.10( 6.07%)d 0.54( 31.21%) + f 0.08( 4.62%) + 113. (0.00001) RY (13) C 2 s( 1.58%)p18.25( 28.81%)d32.39( 51.14%) + f11.70( 18.47%) + 114. (0.00001) RY (14) C 2 s( 25.00%)p 0.23( 5.86%)d 1.63( 40.75%) + f 1.14( 28.40%) + 115. (0.00000) RY (15) C 2 s( 0.00%)p 1.00( 1.96%)d40.49( 79.36%) + f 9.53( 18.68%) + 116. (0.00000) RY (16) C 2 s( 9.55%)p 3.11( 29.68%)d 4.12( 39.33%) + f 2.25( 21.44%) + 117. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 58.06%)d 0.28( 15.99%) + f 0.45( 25.96%) + 118. (0.00000) RY (18) C 2 s( 11.45%)p 0.14( 1.62%)d 5.70( 65.22%) + f 1.90( 21.72%) + 119. (0.00000) RY (19) C 2 s( 10.92%)p 0.13( 1.46%)d 3.72( 40.67%) + f 4.30( 46.95%) + 120. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 1.51%)d21.82( 32.97%) + f43.36( 65.52%) + 121. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 13.63%)d 2.21( 30.17%) + f 4.12( 56.20%) + 122. (0.00000) RY (22) C 2 s( 5.89%)p 1.92( 11.29%)d 1.89( 11.14%) + f12.16( 71.67%) + 123. (0.00000) RY (23) C 2 s( 0.53%)p16.62( 8.80%)d12.70( 6.73%) + f99.99( 83.94%) + 124. (0.00000) RY (24) C 2 s( 0.00%)p 1.00( 1.92%)d14.54( 27.97%) + f36.44( 70.11%) + 125. (0.00000) RY (25) C 2 s( 0.00%)p 1.00( 2.22%)d19.80( 44.04%) + f24.16( 53.74%) + 126. (0.00000) RY (26) C 2 s( 76.68%)p 0.03( 2.63%)d 0.26( 20.03%) + f 0.01( 0.67%) + 127. (0.00464) RY ( 1) C 3 s( 0.88%)p99.99( 90.69%)d 9.44( 8.28%) + f 0.18( 0.16%) + 0.0000 0.0053 0.0779 -0.0517 0.0006 + -0.0094 0.8574 -0.0134 -0.0262 0.4129 + 0.0182 0.0000 0.0000 0.0000 -0.0424 + -0.2736 0.0000 0.0000 0.0000 0.0000 + -0.0703 -0.0087 -0.0305 -0.0115 0.0000 + -0.0241 -0.0227 0.0000 0.0000 -0.0079 + -0.0213 + 128. (0.00198) RY ( 2) C 3 s( 0.08%)p99.99( 93.47%)d43.00( 3.36%) + f39.66( 3.10%) + 0.0000 -0.0101 0.0067 0.0243 0.0065 + 0.0289 0.4424 -0.0548 -0.0155 -0.8555 + 0.0555 0.0000 0.0000 0.0000 -0.0077 + 0.1255 0.0000 0.0000 0.0000 0.0000 + -0.0267 0.1034 -0.0704 -0.0372 0.0000 + 0.0009 0.0187 0.0000 0.0000 -0.1063 + -0.1390 + 129. (0.00156) RY ( 3) C 3 s( 0.00%)p 1.00( 87.38%)d 0.13( 11.45%) + f 0.01( 1.17%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0009 0.9198 0.1668 0.0000 + 0.0000 0.0480 0.1783 0.2724 -0.0789 + 0.0000 0.0000 0.0000 0.0000 -0.0344 + 0.0000 0.0000 -0.0171 -0.1010 0.0000 + 0.0000 + 130. (0.00077) RY ( 4) C 3 s( 77.05%)p 0.07( 5.47%)d 0.18( 13.90%) + f 0.05( 3.58%) + 0.0000 0.0027 0.8746 -0.0746 -0.0018 + -0.0217 -0.1339 0.1821 0.0084 -0.0413 + 0.0367 0.0000 0.0000 0.0000 -0.1750 + -0.1261 0.0000 0.0000 0.0000 0.0000 + -0.2750 0.1147 0.0562 0.0241 0.0000 + -0.0578 0.0419 0.0000 0.0000 -0.1541 + -0.0836 + 131. (0.00037) RY ( 5) C 3 s( 0.00%)p 1.00( 3.33%)d28.61( 95.40%) + f 0.38( 1.26%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0018 0.0288 0.1803 0.0000 + 0.0000 0.7897 -0.2646 -0.0555 0.5072 + 0.0000 0.0000 0.0000 0.0000 -0.0061 + 0.0000 0.0000 0.0700 -0.0876 0.0000 + 0.0000 + 132. (0.00033) RY ( 6) C 3 s( 0.84%)p60.28( 50.79%)d55.09( 46.42%) + f 2.31( 1.95%) + 0.0000 0.0108 0.0861 -0.0070 -0.0292 + 0.0104 -0.0599 -0.6347 -0.0051 -0.0858 + 0.3066 0.0000 0.0000 0.0000 -0.4520 + -0.2633 0.0000 0.0000 0.0000 0.0000 + 0.2500 -0.2123 0.2569 0.1305 0.0000 + 0.0292 -0.0990 0.0000 0.0000 0.0448 + 0.0824 + 133. (0.00016) RY ( 7) C 3 s( 1.42%)p14.28( 20.22%)d51.25( 72.61%) + f 4.06( 5.75%) + 0.0000 0.0036 0.0703 -0.0687 -0.0670 + 0.0227 0.0182 0.1531 -0.0134 0.0312 + -0.4205 0.0000 0.0000 0.0000 -0.3792 + 0.0128 0.0000 0.0000 0.0000 0.0000 + 0.6776 0.3362 -0.0846 -0.0525 0.0000 + -0.1106 -0.0105 0.0000 0.0000 0.0578 + -0.2046 + 134. (0.00012) RY ( 8) C 3 s( 0.00%)p 1.00( 10.25%)d 8.29( 84.92%) + f 0.47( 4.83%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0166 -0.3073 -0.0883 0.0000 + 0.0000 0.2010 0.5407 0.7162 0.0590 + 0.0000 0.0000 0.0000 0.0000 0.0824 + 0.0000 0.0000 0.1920 -0.0683 0.0000 + 0.0000 + 135. (0.00007) RY ( 9) C 3 s( 5.43%)p 6.02( 32.69%)d 4.44( 24.09%) + f 6.96( 37.79%) + 136. (0.00005) RY (10) C 3 s( 9.04%)p 1.46( 13.24%)d 4.95( 44.76%) + f 3.65( 32.96%) + 137. (0.00001) RY (11) C 3 s( 26.94%)p 0.37( 9.95%)d 1.48( 39.99%) + f 0.86( 23.12%) + 138. (0.00001) RY (12) C 3 s( 33.50%)p 0.79( 26.51%)d 0.97( 32.58%) + f 0.22( 7.40%) + 139. (0.00000) RY (13) C 3 s( 6.17%)p 1.40( 8.66%)d12.73( 78.52%) + f 1.08( 6.65%) + 140. (0.00000) RY (14) C 3 s( 26.94%)p 0.28( 7.67%)d 1.57( 42.29%) + f 0.86( 23.11%) + 141. (0.00000) RY (15) C 3 s( 0.00%)p 1.00( 2.18%)d35.75( 77.83%) + f 9.18( 19.99%) + 142. (0.00000) RY (16) C 3 s( 0.39%)p61.60( 24.19%)d99.99( 65.43%) + f25.43( 9.99%) + 143. (0.00000) RY (17) C 3 s( 40.41%)p 0.10( 4.12%)d 0.61( 24.54%) + f 0.77( 30.94%) + 144. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 65.92%)d 0.47( 30.73%) + f 0.05( 3.35%) + 145. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 8.31%)d 3.44( 28.59%) + f 7.60( 63.10%) + 146. (0.00000) RY (20) C 3 s( 14.03%)p 0.14( 1.94%)d 5.11( 71.73%) + f 0.88( 12.29%) + 147. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 1.15%)d11.03( 12.70%) + f74.78( 86.14%) + 148. (0.00000) RY (22) C 3 s( 22.91%)p 0.01( 0.21%)d 0.73( 16.70%) + f 2.63( 60.18%) + 149. (0.00000) RY (23) C 3 s( 19.39%)p 0.05( 0.99%)d 0.06( 1.07%) + f 4.05( 78.55%) + 150. (0.00000) RY (24) C 3 s( 14.75%)p 0.65( 9.57%)d 0.91( 13.37%) + f 4.23( 62.32%) + 151. (0.00000) RY (25) C 3 s( 0.00%)p 1.00( 8.21%)d 5.77( 47.38%) + f 5.41( 44.41%) + 152. (0.00000) RY (26) C 3 s( 0.00%)p 1.00( 13.36%)d 0.82( 10.95%) + f 5.67( 75.70%) + 153. (0.00382) RY ( 1) C 4 s( 1.38%)p64.12( 88.57%)d 7.09( 9.79%) + f 0.19( 0.26%) + 0.0000 -0.0058 0.1025 0.0572 0.0006 + -0.0093 0.2859 0.0049 0.0195 -0.8954 + 0.0421 0.0000 0.0000 0.0000 0.0125 + -0.1929 0.0000 0.0000 0.0000 0.0000 + -0.0034 -0.2425 -0.0300 -0.0293 0.0000 + -0.0031 0.0423 0.0000 0.0000 -0.0081 + -0.0265 + 154. (0.00161) RY ( 2) C 4 s( 7.37%)p12.15( 89.57%)d 0.28( 2.10%) + f 0.13( 0.96%) + 0.0000 -0.0017 0.2713 0.0102 0.0030 + -0.0265 -0.8907 0.1373 -0.0148 -0.2778 + 0.0728 0.0000 0.0000 0.0000 0.0817 + 0.0688 0.0000 0.0000 0.0000 0.0000 + -0.0675 0.0603 0.0336 0.0162 0.0000 + -0.0142 -0.0135 0.0000 0.0000 -0.0590 + -0.0758 + 155. (0.00115) RY ( 3) C 4 s( 0.00%)p 1.00( 92.20%)d 0.07( 6.39%) + f 0.02( 1.41%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0118 0.9316 0.2325 0.0000 + 0.0000 -0.0471 -0.0644 0.2355 0.0458 + 0.0000 0.0000 0.0000 0.0000 -0.0618 + 0.0000 0.0000 0.0402 0.0929 0.0000 + 0.0000 + 156. (0.00067) RY ( 4) C 4 s( 79.31%)p 0.10( 8.11%)d 0.15( 12.00%) + f 0.01( 0.59%) + 0.0000 0.0061 0.8821 -0.1223 -0.0075 + 0.0180 0.2536 -0.0748 -0.0041 0.0905 + 0.0512 0.0000 0.0000 0.0000 0.1204 + 0.1049 0.0000 0.0000 0.0000 0.0000 + 0.2017 0.2285 0.0381 -0.0108 0.0000 + 0.0425 -0.0135 0.0000 0.0000 -0.0595 + 0.0188 + 157. (0.00037) RY ( 5) C 4 s( 0.00%)p 1.00( 0.69%)d99.99( 97.94%) + f 2.00( 1.38%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0075 -0.0188 -0.0804 0.0000 + 0.0000 0.8209 -0.4795 0.2045 -0.1837 + 0.0000 0.0000 0.0000 0.0000 -0.0110 + 0.0000 0.0000 -0.0878 0.0769 0.0000 + 0.0000 + 158. (0.00026) RY ( 6) C 4 s( 0.42%)p26.02( 11.06%)d99.99( 65.92%) + f53.16( 22.59%) + 0.0000 -0.0020 0.0281 0.0583 -0.0078 + 0.0054 0.0642 0.3058 0.0051 -0.0126 + 0.1127 0.0000 0.0000 0.0000 0.2039 + 0.6773 0.0000 0.0000 0.0000 0.0000 + -0.0358 -0.3941 -0.0401 -0.0256 0.0000 + -0.0562 0.0093 0.0000 0.0000 0.2923 + 0.3705 + 159. (0.00013) RY ( 7) C 4 s( 0.00%)p 1.00( 6.91%)d12.34( 85.25%) + f 1.14( 7.84%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0155 -0.2533 0.0684 0.0000 + 0.0000 -0.1699 -0.1973 0.7603 0.4546 + 0.0000 0.0000 0.0000 0.0000 0.1129 + 0.0000 0.0000 0.2534 -0.0385 0.0000 + 0.0000 + 160. (0.00011) RY ( 8) C 4 s( 3.48%)p11.41( 39.70%)d14.07( 48.98%) + f 2.25( 7.85%) + 0.0000 -0.0029 0.1707 0.0673 -0.0334 + 0.0146 0.0504 0.1770 0.0007 0.2099 + 0.5646 0.0000 0.0000 0.0000 -0.0726 + -0.2940 0.0000 0.0000 0.0000 0.0000 + -0.5287 -0.2187 -0.2135 -0.1584 0.0000 + -0.0091 0.1503 0.0000 0.0000 -0.2205 + 0.0846 + 161. (0.00005) RY ( 9) C 4 s( 2.87%)p22.85( 65.64%)d 4.83( 13.88%) + f 6.13( 17.61%) + 162. (0.00002) RY (10) C 4 s( 16.07%)p 0.06( 1.02%)d 4.49( 72.13%) + f 0.67( 10.79%) + 163. (0.00002) RY (11) C 4 s( 2.04%)p 6.52( 13.27%)d31.01( 63.18%) + f10.56( 21.51%) + 164. (0.00001) RY (12) C 4 s( 14.99%)p 3.07( 46.02%)d 2.43( 36.42%) + f 0.17( 2.58%) + 165. (0.00001) RY (13) C 4 s( 58.53%)p 0.10( 5.74%)d 0.56( 32.82%) + f 0.05( 2.90%) + 166. (0.00001) RY (14) C 4 s( 5.17%)p 0.88( 4.53%)d 6.19( 32.04%) + f11.26( 58.26%) + 167. (0.00000) RY (15) C 4 s( 0.00%)p 1.00( 18.41%)d 3.30( 60.79%) + f 1.13( 20.80%) + 168. (0.00000) RY (16) C 4 s( 6.54%)p 2.26( 14.77%)d11.78( 77.09%) + f 0.24( 1.60%) + 169. (0.00000) RY (17) C 4 s( 11.86%)p 0.54( 6.37%)d 5.05( 59.87%) + f 1.85( 21.91%) + 170. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 8.55%)d 9.43( 80.60%) + f 1.27( 10.86%) + 171. (0.00000) RY (19) C 4 s( 71.23%)p 0.01( 0.90%)d 0.22( 15.48%) + f 0.17( 12.39%) + 172. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 48.47%)d 0.73( 35.52%) + f 0.33( 16.01%) + 173. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 4.93%)d 2.96( 14.56%) + f16.34( 80.52%) + 174. (0.00000) RY (22) C 4 s( 13.49%)p 0.02( 0.23%)d 0.13( 1.75%) + f 6.26( 84.52%) + 175. (0.00000) RY (23) C 4 s( 3.45%)p 0.32( 1.09%)d 3.89( 13.44%) + f23.76( 82.02%) + 176. (0.00000) RY (24) C 4 s( 0.00%)p 1.00( 19.80%)d 0.36( 7.22%) + f 3.69( 72.98%) + 177. (0.00000) RY (25) C 4 s( 1.92%)p 1.94( 3.72%)d22.33( 42.81%) + f26.89( 51.55%) + 178. (0.00000) RY (26) C 4 s( 0.00%)p 1.00( 0.12%)d94.32( 11.70%) + f99.99( 88.18%) + 179. (0.00422) RY ( 1) C 5 s( 4.89%)p17.88( 87.53%)d 1.51( 7.41%) + f 0.03( 0.16%) + 0.0000 -0.0158 0.2172 0.0389 0.0036 + 0.0174 -0.4680 0.0145 0.0003 -0.8094 + 0.0236 0.0000 0.0000 0.0000 -0.0123 + 0.2659 0.0000 0.0000 0.0000 0.0000 + -0.0059 -0.0566 -0.0032 0.0064 0.0000 + 0.0264 0.0298 0.0000 0.0000 -0.0006 + -0.0075 + 180. (0.00417) RY ( 2) C 5 s( 5.10%)p16.81( 85.67%)d 1.76( 8.95%) + f 0.06( 0.28%) + 0.0000 -0.0089 0.2217 0.0412 0.0059 + -0.0078 0.8175 0.0001 -0.0082 -0.4332 + -0.0246 0.0000 0.0000 0.0000 -0.0084 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0070 0.2989 -0.0012 -0.0032 0.0000 + -0.0371 0.0263 0.0000 0.0000 0.0096 + 0.0254 + 181. (0.00125) RY ( 3) C 5 s( 0.00%)p 1.00( 85.34%)d 0.16( 14.01%) + f 0.01( 0.65%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0086 0.8861 -0.2611 0.0000 + 0.0000 0.1831 -0.1890 0.2534 0.0816 + 0.0000 0.0000 0.0000 0.0000 -0.0305 + 0.0000 0.0000 -0.0397 -0.0634 0.0000 + 0.0000 + 182. (0.00066) RY ( 4) C 5 s( 74.88%)p 0.21( 15.87%)d 0.11( 8.00%) + f 0.02( 1.26%) + 0.0000 0.0097 0.8531 -0.1438 -0.0132 + -0.0047 -0.0608 -0.1499 0.0225 0.2435 + -0.2696 0.0000 0.0000 0.0000 -0.1956 + -0.0453 0.0000 0.0000 0.0000 0.0000 + -0.1073 -0.1187 0.1103 0.0434 0.0000 + 0.0321 -0.0116 0.0000 0.0000 -0.0919 + 0.0546 + 183. (0.00061) RY ( 5) C 5 s( 0.00%)p 1.00( 9.28%)d 9.31( 86.41%) + f 0.46( 4.31%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0082 -0.3033 0.0275 0.0000 + 0.0000 0.8089 -0.1191 0.4341 -0.0849 + 0.0000 0.0000 0.0000 0.0000 0.0266 + 0.0000 0.0000 0.1500 -0.1411 0.0000 + 0.0000 + 184. (0.00035) RY ( 6) C 5 s( 8.76%)p 1.59( 13.90%)d 7.81( 68.42%) + f 1.02( 8.92%) + 0.0000 -0.0005 0.1511 0.2521 -0.0346 + 0.0018 -0.0153 0.1516 0.0037 0.2546 + -0.2258 0.0000 0.0000 0.0000 0.3595 + 0.6481 0.0000 0.0000 0.0000 0.0000 + 0.1225 0.2356 -0.2280 -0.1111 0.0000 + 0.0166 0.1785 0.0000 0.0000 0.2389 + 0.0003 + 185. (0.00030) RY ( 7) C 5 s( 0.00%)p 1.00( 1.70%)d57.27( 97.29%) + f 0.59( 1.01%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0010 -0.0144 0.1295 0.0000 + 0.0000 -0.4016 -0.0537 0.6380 -0.6338 + 0.0000 0.0000 0.0000 0.0000 -0.0014 + 0.0000 0.0000 -0.0853 0.0530 0.0000 + 0.0000 + 186. (0.00029) RY ( 8) C 5 s( 1.29%)p16.09( 20.80%)d57.75( 74.66%) + f 2.51( 3.25%) + 0.0000 0.0013 0.1044 -0.0436 -0.0113 + -0.0034 0.1995 0.2024 -0.0035 0.0125 + 0.3564 0.0000 0.0000 0.0000 0.4088 + 0.1449 0.0000 0.0000 0.0000 0.0000 + -0.5034 -0.5468 0.0613 0.0479 0.0000 + 0.1658 -0.0252 0.0000 0.0000 0.0636 + -0.0178 + 187. (0.00013) RY ( 9) C 5 s( 0.61%)p29.67( 18.21%)d 2.39( 1.47%) + f99.99( 79.71%) + 0.0000 -0.0039 0.0139 0.0751 0.0172 + 0.0072 0.0337 0.3453 -0.0033 -0.0171 + -0.2477 0.0000 0.0000 0.0000 0.0519 + -0.0465 0.0000 0.0000 0.0000 0.0000 + 0.0439 -0.0786 -0.0387 -0.0147 0.0000 + -0.0212 -0.0067 0.0000 0.0000 -0.4516 + -0.7699 + 188. (0.00007) RY (10) C 5 s( 19.96%)p 2.83( 56.46%)d 0.96( 19.21%) + f 0.22( 4.37%) + 189. (0.00006) RY (11) C 5 s( 12.94%)p 2.78( 35.92%)d 1.82( 23.54%) + f 2.13( 27.60%) + 190. (0.00004) RY (12) C 5 s( 30.59%)p 0.71( 21.84%)d 1.30( 39.87%) + f 0.25( 7.70%) + 191. (0.00003) RY (13) C 5 s( 0.00%)p 1.00( 6.41%)d12.25( 78.52%) + f 2.35( 15.07%) + 192. (0.00001) RY (14) C 5 s( 13.49%)p 0.32( 4.27%)d 4.84( 65.27%) + f 1.26( 16.96%) + 193. (0.00001) RY (15) C 5 s( 9.21%)p 2.75( 25.30%)d 6.57( 60.44%) + f 0.55( 5.05%) + 194. (0.00001) RY (16) C 5 s( 18.14%)p 0.07( 1.27%)d 4.11( 74.62%) + f 0.33( 5.97%) + 195. (0.00000) RY (17) C 5 s( 3.95%)p 2.18( 8.62%)d 9.13( 36.11%) + f12.98( 51.32%) + 196. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 50.25%)d 0.88( 44.22%) + f 0.11( 5.54%) + 197. (0.00000) RY (19) C 5 s( 47.41%)p 0.00( 0.18%)d 0.22( 10.21%) + f 0.89( 42.20%) + 198. (0.00000) RY (20) C 5 s( 33.09%)p 0.02( 0.52%)d 1.65( 54.61%) + f 0.36( 11.78%) + 199. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 0.05%)d30.10( 1.56%) + f99.99( 98.39%) + 200. (0.00000) RY (22) C 5 s( 2.16%)p 0.32( 0.70%)d15.10( 32.67%) + f29.80( 64.47%) + 201. (0.00000) RY (23) C 5 s( 13.69%)p 0.23( 3.21%)d 1.04( 14.27%) + f 5.03( 68.83%) + 202. (0.00000) RY (24) C 5 s( 0.00%)p 1.00( 1.33%)d 4.13( 5.50%) + f69.97( 93.17%) + 203. (0.00000) RY (25) C 5 s( 0.00%)p 1.00( 6.28%)d 1.98( 12.42%) + f12.94( 81.30%) + 204. (0.00000) RY (26) C 5 s( 0.00%)p 1.00( 39.44%)d 1.52( 60.07%) + f 0.01( 0.50%) + 205. (0.00412) RY ( 1) C 6 s( 1.49%)p57.14( 85.41%)d 8.61( 12.87%) + f 0.15( 0.23%) + 0.0000 -0.0016 0.1095 0.0543 0.0021 + -0.0151 0.6808 -0.0758 -0.0001 0.6196 + -0.0270 0.0000 0.0000 0.0000 0.0839 + -0.3474 0.0000 0.0000 0.0000 0.0000 + 0.0160 0.0011 -0.0170 -0.0197 0.0000 + -0.0173 -0.0328 0.0000 0.0000 0.0184 + 0.0237 + 206. (0.00290) RY ( 2) C 6 s( 16.08%)p 4.75( 76.34%)d 0.44( 7.00%) + f 0.04( 0.58%) + 0.0000 -0.0127 0.3995 0.0315 0.0051 + 0.0049 -0.6328 -0.1013 0.0053 0.5937 + 0.0124 0.0000 0.0000 0.0000 0.0420 + -0.0186 0.0000 0.0000 0.0000 0.0000 + -0.0613 0.2443 0.0585 0.0328 0.0000 + 0.0027 -0.0239 0.0000 0.0000 0.0697 + 0.0195 + 207. (0.00184) RY ( 3) C 6 s( 0.00%)p 1.00( 94.13%)d 0.06( 5.34%) + f 0.01( 0.53%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0095 0.9544 -0.1745 0.0000 + 0.0000 0.0437 -0.1357 -0.0863 -0.1600 + 0.0000 0.0000 0.0000 0.0000 -0.0624 + 0.0000 0.0000 -0.0263 0.0264 0.0000 + 0.0000 + 208. (0.00071) RY ( 4) C 6 s( 59.19%)p 0.40( 23.58%)d 0.28( 16.60%) + f 0.01( 0.64%) + 0.0000 0.0087 0.7630 -0.0960 -0.0201 + 0.0094 0.2890 -0.0936 -0.0176 -0.2780 + 0.2565 0.0000 0.0000 0.0000 -0.2446 + 0.2374 0.0000 0.0000 0.0000 0.0000 + 0.0796 0.2077 0.0146 0.0115 0.0000 + 0.0784 -0.0058 0.0000 0.0000 0.0137 + 0.0024 + 209. (0.00050) RY ( 5) C 6 s( 0.00%)p 1.00( 4.09%)d21.99( 89.91%) + f 1.47( 6.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0001 -0.0239 -0.2008 0.0000 + 0.0000 0.6478 0.3327 -0.5363 0.2851 + 0.0000 0.0000 0.0000 0.0000 0.0561 + 0.0000 0.0000 -0.2339 0.0459 0.0000 + 0.0000 + 210. (0.00037) RY ( 6) C 6 s( 0.00%)p 1.00( 4.96%)d18.75( 93.08%) + f 0.39( 1.96%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0109 0.0553 -0.2155 0.0000 + 0.0000 -0.3411 0.8470 0.0562 -0.3064 + 0.0000 0.0000 0.0000 0.0000 0.0600 + 0.0000 0.0000 -0.0694 -0.1056 0.0000 + 0.0000 + 211. (0.00034) RY ( 7) C 6 s( 9.99%)p 0.92( 9.23%)d 7.33( 73.27%) + f 0.75( 7.51%) + 0.0000 0.0010 -0.1728 0.2642 -0.0151 + 0.0024 0.0029 -0.1947 0.0010 -0.2146 + 0.0911 0.0000 0.0000 0.0000 0.2552 + -0.2439 0.0000 0.0000 0.0000 0.0000 + 0.2998 0.7089 -0.1186 -0.0404 0.0000 + 0.0628 -0.1481 0.0000 0.0000 -0.0097 + 0.2217 + 212. (0.00028) RY ( 8) C 6 s( 4.38%)p 5.80( 25.42%)d12.39( 54.30%) + f 3.63( 15.90%) + 0.0000 0.0087 0.1899 -0.0867 0.0129 + 0.0026 -0.0778 -0.3703 -0.0080 -0.2577 + 0.2110 0.0000 0.0000 0.0000 0.4564 + -0.4308 0.0000 0.0000 0.0000 0.0000 + -0.3023 -0.1935 0.1345 0.0478 0.0000 + -0.1627 -0.0712 0.0000 0.0000 -0.1798 + -0.3084 + 213. (0.00016) RY ( 9) C 6 s( 0.00%)p 1.00( 0.14%)d99.99( 79.38%) + f99.99( 20.48%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0096 -0.0257 0.0260 0.0000 + 0.0000 0.5453 0.1162 0.6029 -0.3457 + 0.0000 0.0000 0.0000 0.0000 -0.0638 + 0.0000 0.0000 -0.0766 0.4414 0.0000 + 0.0000 + 214. (0.00012) RY (10) C 6 s( 30.04%)p 0.61( 18.37%)d 1.36( 40.90%) + f 0.36( 10.69%) + 0.0000 -0.0132 0.1916 0.5131 0.0138 + 0.0124 -0.0135 -0.2694 -0.0015 -0.0686 + -0.3258 0.0000 0.0000 0.0000 0.1314 + 0.1093 0.0000 0.0000 0.0000 0.0000 + -0.1096 -0.2232 -0.4842 -0.2890 0.0000 + 0.2402 0.2143 0.0000 0.0000 0.0458 + -0.0341 + 215. (0.00008) RY (11) C 6 s( 9.05%)p 5.35( 48.44%)d 1.92( 17.39%) + f 2.78( 25.12%) + 216. (0.00006) RY (12) C 6 s( 3.47%)p 9.02( 31.24%)d 7.92( 27.45%) + f10.92( 37.84%) + 217. (0.00004) RY (13) C 6 s( 5.84%)p 2.41( 14.06%)d 4.44( 25.92%) + f 9.28( 54.18%) + 218. (0.00002) RY (14) C 6 s( 24.53%)p 0.17( 4.29%)d 1.95( 47.73%) + f 0.96( 23.44%) + 219. (0.00001) RY (15) C 6 s( 5.29%)p 7.73( 40.91%)d 8.21( 43.44%) + f 1.96( 10.35%) + 220. (0.00001) RY (16) C 6 s( 0.00%)p 1.00( 4.42%)d18.64( 82.41%) + f 2.98( 13.17%) + 221. (0.00001) RY (17) C 6 s( 4.58%)p 1.08( 4.93%)d18.05( 82.61%) + f 1.72( 7.88%) + 222. (0.00000) RY (18) C 6 s( 23.95%)p 0.35( 8.49%)d 1.77( 42.43%) + f 1.05( 25.14%) + 223. (0.00000) RY (19) C 6 s( 4.97%)p 1.02( 5.09%)d 1.82( 9.04%) + f16.28( 80.90%) + 224. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 79.43%)d 0.15( 11.52%) + f 0.11( 9.04%) + 225. (0.00000) RY (21) C 6 s( 41.04%)p 0.03( 1.10%)d 1.01( 41.53%) + f 0.40( 16.32%) + 226. (0.00000) RY (22) C 6 s( 55.57%)p 0.03( 1.68%)d 0.37( 20.32%) + f 0.40( 22.43%) + 227. (0.00000) RY (23) C 6 s( 0.00%)p 1.00( 1.00%)d 2.88( 2.87%) + f96.44( 96.13%) + 228. (0.00000) RY (24) C 6 s( 0.70%)p 2.37( 1.66%)d52.76( 36.96%) + f86.60( 60.67%) + 229. (0.00000) RY (25) C 6 s( 0.00%)p 1.00( 11.47%)d 1.95( 22.31%) + f 5.78( 66.22%) + 230. (0.00000) RY (26) C 6 s( 0.00%)p 1.00( 0.43%)d30.49( 13.14%) + f99.99( 86.42%) + 231. (0.00464) RY ( 1) C 7 s( 1.08%)p83.17( 90.02%)d 7.81( 8.46%) + f 0.40( 0.44%) + 0.0000 0.0056 0.0881 -0.0550 0.0017 + 0.0057 0.7126 0.0109 0.0261 -0.6258 + -0.0075 0.0000 0.0000 0.0000 0.1105 + 0.1760 0.0000 0.0000 0.0000 0.0000 + -0.0367 0.1927 -0.0496 -0.0208 0.0000 + -0.0249 0.0226 0.0000 0.0000 0.0361 + 0.0442 + 232. (0.00235) RY ( 2) C 7 s( 5.34%)p16.32( 87.23%)d 0.99( 5.31%) + f 0.40( 2.12%) + 0.0000 0.0085 0.2290 -0.0303 -0.0022 + -0.0240 -0.6626 0.0455 0.0072 -0.6558 + 0.0226 0.0000 0.0000 0.0000 -0.0157 + 0.1863 0.0000 0.0000 0.0000 0.0000 + 0.0252 0.1086 0.0699 0.0279 0.0000 + -0.0031 0.0217 0.0000 0.0000 -0.0663 + -0.1278 + 233. (0.00124) RY ( 3) C 7 s( 0.00%)p 1.00( 87.80%)d 0.12( 10.90%) + f 0.01( 1.30%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0106 0.9147 0.2029 0.0000 + 0.0000 -0.1366 0.1732 -0.2442 0.0262 + 0.0000 0.0000 0.0000 0.0000 -0.0435 + 0.0000 0.0000 0.0662 0.0821 0.0000 + 0.0000 + 234. (0.00093) RY ( 4) C 7 s( 75.44%)p 0.13( 9.49%)d 0.17( 12.64%) + f 0.03( 2.43%) + 0.0000 -0.0007 0.8635 -0.0932 -0.0024 + -0.0015 0.0316 0.1303 0.0011 0.2759 + -0.0289 0.0000 0.0000 0.0000 0.2503 + -0.0239 0.0000 0.0000 0.0000 0.0000 + 0.1366 0.2103 0.0023 -0.0166 0.0000 + -0.0232 -0.0149 0.0000 0.0000 0.0330 + 0.1497 + 235. (0.00034) RY ( 5) C 7 s( 0.00%)p 1.00( 1.59%)d60.61( 96.42%) + f 1.25( 1.99%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0127 0.1193 0.0390 0.0000 + 0.0000 0.7643 -0.4391 -0.2590 -0.3466 + 0.0000 0.0000 0.0000 0.0000 -0.0183 + 0.0000 0.0000 0.1396 -0.0077 0.0000 + 0.0000 + 236. (0.00033) RY ( 6) C 7 s( 1.26%)p45.36( 57.04%)d32.66( 41.08%) + f 0.50( 0.62%) + 0.0000 -0.0093 0.0334 0.0990 0.0397 + -0.0154 -0.0085 0.7488 -0.0003 -0.0606 + -0.0756 0.0000 0.0000 0.0000 -0.1358 + -0.2598 0.0001 0.0000 0.0000 0.0000 + -0.5334 -0.0368 -0.1777 -0.0859 0.0000 + -0.0196 -0.0703 0.0000 0.0000 -0.0137 + 0.0267 + 237. (0.00023) RY ( 7) C 7 s( 1.56%)p10.21( 15.94%)d51.57( 80.52%) + f 1.27( 1.98%) + 0.0000 -0.0007 0.0008 0.1192 -0.0374 + 0.0384 0.0672 0.2835 0.0101 -0.0640 + 0.2624 0.0000 0.0000 0.0000 -0.5038 + -0.2417 0.0000 0.0000 0.0000 0.0000 + 0.6660 0.1591 -0.1358 -0.0747 0.0000 + 0.0279 0.0302 0.0000 0.0000 0.1125 + -0.0741 + 238. (0.00013) RY ( 8) C 7 s( 0.00%)p 1.00( 10.31%)d 8.38( 86.33%) + f 0.33( 3.36%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0132 0.3143 -0.0641 0.0000 + 0.0000 0.1611 -0.3775 0.7778 0.2999 + 0.0000 0.0000 0.0000 0.0000 -0.1112 + 0.0000 0.0000 -0.1458 -0.0046 0.0000 + 0.0000 + 239. (0.00010) RY ( 9) C 7 s( 12.20%)p 3.40( 41.51%)d 3.03( 37.02%) + f 0.76( 9.27%) + 0.0000 0.0132 0.2771 0.2024 -0.0640 + 0.0142 0.0680 -0.3256 0.0148 -0.0653 + -0.5474 0.0000 0.0000 0.0000 -0.5436 + -0.1464 0.0000 0.0000 0.0000 0.0000 + -0.1627 -0.0776 0.1358 0.0482 0.0000 + 0.1357 -0.1080 0.0000 0.0000 0.2354 + -0.0849 + 240. (0.00005) RY (10) C 7 s( 3.67%)p 2.96( 10.88%)d14.72( 54.03%) + f 8.56( 31.42%) + 241. (0.00004) RY (11) C 7 s( 0.00%)p 1.00( 3.00%)d30.90( 92.73%) + f 1.42( 4.27%) + 242. (0.00002) RY (12) C 7 s( 2.63%)p 4.19( 11.03%)d 5.57( 14.66%) + f27.24( 71.68%) + 243. (0.00001) RY (13) C 7 s( 2.86%)p13.79( 39.42%)d 9.41( 26.91%) + f10.78( 30.81%) + 244. (0.00001) RY (14) C 7 s( 31.26%)p 0.55( 17.22%)d 0.45( 14.01%) + f 1.20( 37.51%) + 245. (0.00001) RY (15) C 7 s( 0.00%)p 1.00( 4.53%)d 0.85( 3.85%) + f20.23( 91.63%) + 246. (0.00000) RY (16) C 7 s( 4.01%)p 1.95( 7.82%)d18.64( 74.81%) + f 3.33( 13.35%) + 247. (0.00000) RY (17) C 7 s( 45.70%)p 0.08( 3.54%)d 1.05( 48.05%) + f 0.06( 2.71%) + 248. (0.00000) RY (18) C 7 s( 4.44%)p 0.91( 4.05%)d17.59( 78.09%) + f 3.02( 13.43%) + 249. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 1.03%)d72.64( 75.18%) + f22.99( 23.79%) + 250. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 88.30%)d 0.08( 7.26%) + f 0.05( 4.45%) + 251. (0.00000) RY (21) C 7 s( 9.99%)p 0.29( 2.85%)d 5.29( 52.86%) + f 3.43( 34.30%) + 252. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 2.02%)d 7.98( 16.09%) + f40.59( 81.89%) + 253. (0.00000) RY (23) C 7 s( 12.19%)p 0.11( 1.36%)d 3.44( 41.98%) + f 3.65( 44.47%) + 254. (0.00000) RY (24) C 7 s( 40.54%)p 0.02( 0.87%)d 0.10( 4.26%) + f 1.34( 54.34%) + 255. (0.00000) RY (25) C 7 s( 0.00%)p 1.00( 1.51%)d 7.41( 11.22%) + f57.68( 87.27%) + 256. (0.00000) RY (26) C 7 s( 46.00%)p 0.00( 0.10%)d 0.11( 4.94%) + f 1.06( 48.96%) + 257. (0.00234) RY ( 1) C 8 s( 3.05%)p27.15( 82.81%)d 4.53( 13.83%) + f 0.10( 0.30%) + 0.0000 -0.0106 0.1688 0.0434 -0.0026 + 0.0004 0.0392 -0.0273 -0.0136 0.9081 + 0.0326 0.0000 0.0000 0.0000 -0.0066 + 0.0040 0.0000 0.0000 0.0000 0.0000 + -0.0524 0.3519 -0.1071 0.0150 0.0000 + -0.0015 -0.0486 0.0000 0.0000 0.0163 + -0.0198 + 258. (0.00095) RY ( 2) C 8 s( 9.40%)p 9.17( 86.22%)d 0.32( 3.01%) + f 0.15( 1.36%) + 0.0000 -0.0015 0.3063 0.0116 0.0032 + 0.0150 0.9075 -0.1794 0.0051 -0.0734 + -0.0303 0.0000 0.0000 0.0000 0.0271 + 0.1531 0.0000 0.0000 0.0000 0.0000 + -0.0152 -0.0732 0.0139 0.0130 0.0000 + 0.0013 0.0253 0.0000 0.0000 0.1136 + -0.0095 + 259. (0.00088) RY ( 3) C 8 s( 0.00%)p 1.00( 66.25%)d 0.48( 32.13%) + f 0.02( 1.61%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0216 0.6175 0.5299 0.0000 + 0.0000 -0.0516 0.0388 -0.5210 0.2139 + 0.0000 0.0000 0.0000 0.0000 -0.0173 + 0.0000 0.0000 0.1222 0.0299 0.0000 + 0.0000 + 260. (0.00048) RY ( 4) C 8 s( 0.00%)p 1.00( 2.47%)d38.78( 95.98%) + f 0.63( 1.55%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0037 -0.1467 0.0568 0.0000 + 0.0000 0.9216 0.2554 -0.2041 -0.0593 + 0.0000 0.0000 0.0000 0.0000 0.0194 + 0.0000 0.0000 0.0648 -0.1045 0.0000 + 0.0000 + 261. (0.00035) RY ( 5) C 8 s( 37.87%)p 0.23( 8.88%)d 1.33( 50.44%) + f 0.07( 2.81%) + 0.0000 0.0042 0.6146 -0.0292 0.0053 + -0.0182 -0.2029 -0.1887 0.0154 0.0961 + 0.0474 0.0000 0.0000 0.0000 -0.2894 + -0.2250 0.0000 0.0000 0.0000 0.0000 + 0.4238 -0.4024 0.1689 -0.0059 0.0000 + -0.0139 0.0706 0.0000 0.0000 -0.1124 + 0.1013 + 262. (0.00023) RY ( 6) C 8 s( 12.87%)p 2.46( 31.70%)d 3.93( 50.57%) + f 0.38( 4.86%) + 0.0000 0.0058 0.3242 -0.1533 0.0076 + 0.0115 -0.1193 0.5493 0.0059 0.0293 + 0.0014 0.0000 0.0000 0.0000 0.5074 + 0.4409 0.0000 0.0000 0.0000 0.0000 + 0.1992 -0.1035 0.0568 -0.0166 0.0000 + 0.0338 0.0602 0.0000 0.0000 0.2075 + 0.0271 + 263. (0.00020) RY ( 7) C 8 s( 19.00%)p 2.21( 42.05%)d 1.58( 30.01%) + f 0.47( 8.94%) + 0.0000 -0.0031 0.4219 -0.1059 -0.0277 + -0.0032 -0.1212 0.0116 -0.0020 -0.2180 + 0.5985 0.0000 0.0000 0.0000 -0.0502 + -0.0274 0.0000 0.0000 0.0000 0.0000 + -0.4010 0.1549 -0.3005 0.1472 0.0000 + -0.0094 -0.0247 0.0000 0.0000 -0.0249 + -0.2968 + 264. (0.00007) RY ( 8) C 8 s( 0.00%)p 1.00( 21.28%)d 3.40( 72.42%) + f 0.30( 6.30%) + 265. (0.00006) RY ( 9) C 8 s( 13.26%)p 2.28( 30.21%)d 3.10( 41.12%) + f 1.16( 15.41%) + 266. (0.00003) RY (10) C 8 s( 3.69%)p 8.92( 32.93%)d13.58( 50.10%) + f 3.60( 13.28%) + 267. (0.00002) RY (11) C 8 s( 0.00%)p 1.00( 40.72%)d 1.43( 58.28%) + f 0.02( 1.00%) + 268. (0.00001) RY (12) C 8 s( 25.51%)p 1.10( 28.07%)d 1.67( 42.71%) + f 0.15( 3.72%) + 269. (0.00001) RY (13) C 8 s( 9.08%)p 1.51( 13.73%)d 5.49( 49.84%) + f 3.01( 27.34%) + 270. (0.00000) RY (14) C 8 s( 41.68%)p 0.27( 11.23%)d 0.63( 26.32%) + f 0.50( 20.77%) + 271. (0.00000) RY (15) C 8 s( 31.51%)p 0.14( 4.30%)d 0.73( 23.13%) + f 1.30( 41.07%) + 272. (0.00000) RY (16) C 8 s( 0.00%)p 1.00( 2.46%)d20.31( 49.92%) + f19.38( 47.62%) + 273. (0.00000) RY (17) C 8 s( 0.00%)p 1.00( 51.11%)d 0.56( 28.74%) + f 0.39( 20.15%) + 274. (0.00000) RY (18) C 8 s( 22.85%)p 0.04( 0.89%)d 1.16( 26.55%) + f 2.18( 49.71%) + 275. (0.00000) RY (19) C 8 s( 5.64%)p 0.96( 5.42%)d 9.55( 53.86%) + f 6.22( 35.09%) + 276. (0.00000) RY (20) C 8 s( 5.68%)p 2.55( 14.47%)d 9.23( 52.44%) + f 4.82( 27.40%) + 277. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 0.95%)d16.33( 15.47%) + f88.21( 83.58%) + 278. (0.00000) RY (22) C 8 s( 11.20%)p 0.16( 1.85%)d 4.09( 45.77%) + f 3.68( 41.18%) + 279. (0.00000) RY (23) C 8 s( 17.65%)p 0.05( 0.86%)d 1.18( 20.76%) + f 3.44( 60.72%) + 280. (0.00000) RY (24) C 8 s( 0.00%)p 1.00( 6.22%)d 5.98( 37.22%) + f 9.09( 56.56%) + 281. (0.00000) RY (25) C 8 s( 0.00%)p 1.00( 8.62%)d 1.13( 9.75%) + f 9.47( 81.63%) + 282. (0.00000) RY (26) C 8 s( 30.13%)p 0.16( 4.68%)d 0.64( 19.21%) + f 1.53( 45.98%) + 283. (0.00235) RY ( 1) C 9 s( 4.17%)p19.33( 80.56%)d 3.38( 14.08%) + f 0.29( 1.19%) + 0.0000 0.0082 0.2017 -0.0304 0.0024 + 0.0203 -0.8926 0.0543 0.0070 -0.0708 + -0.0190 0.0000 0.0000 0.0000 -0.0267 + -0.2601 0.0000 0.0000 0.0000 0.0000 + 0.0520 -0.2639 -0.0082 0.0000 0.0000 + 0.0247 -0.0073 0.0000 0.0000 0.0704 + -0.0795 + 284. (0.00172) RY ( 2) C 9 s( 0.00%)p 1.00( 93.28%)d 0.06( 5.68%) + f 0.01( 1.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0259 0.9420 -0.2113 0.0000 + 0.0000 -0.2159 0.0174 -0.0307 -0.0945 + 0.0000 0.0000 0.0000 0.0000 -0.0538 + 0.0000 0.0000 -0.0500 -0.0713 0.0000 + 0.0000 + 285. (0.00103) RY ( 3) C 9 s( 22.69%)p 3.31( 75.06%)d 0.08( 1.72%) + f 0.02( 0.53%) + 0.0000 -0.0097 0.4762 -0.0034 0.0047 + 0.0040 0.1683 0.0336 -0.0425 -0.7838 + -0.3241 0.0000 0.0000 0.0000 -0.0561 + -0.0445 0.0000 0.0000 0.0000 0.0000 + 0.0490 0.0977 -0.0108 0.0073 0.0000 + 0.0263 -0.0635 0.0000 0.0000 -0.0186 + -0.0142 + 286. (0.00044) RY ( 4) C 9 s( 0.00%)p 1.00( 3.58%)d25.49( 91.15%) + f 1.47( 5.27%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0254 0.1268 0.1380 0.0000 + 0.0000 0.4550 0.4910 0.6475 -0.2103 + 0.0000 0.0000 0.0000 0.0000 -0.0955 + 0.0000 0.0000 0.2021 -0.0525 0.0000 + 0.0000 + 287. (0.00023) RY ( 5) C 9 s( 7.94%)p 1.30( 10.31%)d 8.02( 63.73%) + f 2.27( 18.02%) + 0.0000 -0.0137 0.2623 0.0981 -0.0288 + -0.0100 -0.0581 -0.1403 0.0032 -0.0410 + 0.2798 0.0000 0.0000 0.0000 0.1202 + 0.5292 0.0000 0.0000 0.0000 0.0000 + 0.3250 -0.2788 -0.3652 -0.1614 0.0000 + -0.1622 0.1159 0.0000 0.0000 -0.1939 + 0.3207 + 288. (0.00016) RY ( 6) C 9 s( 12.60%)p 1.65( 20.73%)d 4.63( 58.37%) + f 0.66( 8.30%) + 0.0000 -0.0143 0.3013 0.1869 0.0119 + -0.0195 0.0007 0.1878 0.0270 0.3659 + -0.1927 0.0000 0.0000 0.0000 -0.3432 + -0.1415 0.0000 0.0000 0.0000 0.0000 + 0.2278 0.4293 -0.4134 -0.1968 0.0000 + -0.2110 0.0421 0.0000 0.0000 0.0042 + -0.1914 + 289. (0.00008) RY ( 7) C 9 s( 9.70%)p 0.40( 3.88%)d 6.43( 62.36%) + f 2.48( 24.05%) + 290. (0.00003) RY ( 8) C 9 s( 13.83%)p 1.07( 14.80%)d 4.31( 59.66%) + f 0.85( 11.71%) + 291. (0.00002) RY ( 9) C 9 s( 0.00%)p 1.00( 1.10%)d88.40( 97.65%) + f 1.13( 1.25%) + 292. (0.00001) RY (10) C 9 s( 32.34%)p 0.56( 18.21%)d 1.27( 40.93%) + f 0.26( 8.52%) + 293. (0.00001) RY (11) C 9 s( 23.92%)p 1.44( 34.35%)d 0.71( 16.92%) + f 1.04( 24.82%) + 294. (0.00000) RY (12) C 9 s( 7.05%)p 3.87( 27.29%)d 9.11( 64.28%) + f 0.19( 1.37%) + 295. (0.00000) RY (13) C 9 s( 30.19%)p 0.59( 17.74%)d 1.60( 48.43%) + f 0.12( 3.63%) + 296. (0.00000) RY (14) C 9 s( 19.70%)p 0.12( 2.27%)d 0.98( 19.34%) + f 2.98( 58.68%) + 297. (0.00000) RY (15) C 9 s( 0.00%)p 1.00( 4.77%)d17.46( 83.28%) + f 2.51( 11.95%) + 298. (0.00000) RY (16) C 9 s( 0.00%)p 1.00( 8.99%)d 6.07( 54.59%) + f 4.05( 36.42%) + 299. (0.00000) RY (17) C 9 s( 25.53%)p 1.00( 25.50%)d 1.56( 39.91%) + f 0.36( 9.07%) + 300. (0.00000) RY (18) C 9 s( 0.00%)p 1.00( 73.57%)d 0.11( 8.43%) + f 0.24( 18.00%) + 301. (0.00000) RY (19) C 9 s( 6.40%)p 4.01( 25.69%)d 5.88( 37.63%) + f 4.73( 30.27%) + 302. (0.00000) RY (20) C 9 s( 0.22%)p66.52( 14.76%)d99.99( 38.44%) + f99.99( 46.57%) + 303. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 0.84%)d40.60( 33.99%) + f77.86( 65.18%) + 304. (0.00000) RY (22) C 9 s( 56.62%)p 0.01( 0.56%)d 0.11( 6.40%) + f 0.64( 36.42%) + 305. (0.00000) RY (23) C 9 s( 0.00%)p 1.00( 13.53%)d 0.55( 7.40%) + f 5.84( 79.06%) + 306. (0.00000) RY (24) C 9 s( 0.00%)p 1.00( 0.46%)d38.83( 17.76%) + f99.99( 81.79%) + 307. (0.00000) RY (25) C 9 s( 19.76%)p 0.04( 0.89%)d 0.34( 6.64%) + f 3.68( 72.71%) + 308. (0.00000) RY (26) C 9 s( 7.49%)p 3.69( 27.67%)d 2.78( 20.83%) + f 5.87( 44.01%) + 309. (0.00334) RY ( 1) C 10 s( 5.22%)p16.17( 84.41%)d 1.89( 9.85%) + f 0.10( 0.52%) + 0.0000 -0.0107 0.2277 0.0152 0.0019 + -0.0184 0.4955 -0.0185 0.0154 -0.7727 + 0.0239 0.0000 0.0000 0.0000 0.0056 + -0.2742 0.0000 0.0000 0.0000 0.0000 + -0.0128 -0.1405 -0.0484 -0.0320 0.0000 + -0.0412 0.0233 0.0000 0.0000 -0.0237 + 0.0494 + 310. (0.00138) RY ( 2) C 10 s( 1.02%)p93.58( 95.31%)d 2.45( 2.50%) + f 1.15( 1.17%) + 0.0000 0.0099 0.0897 -0.0445 -0.0078 + -0.0254 -0.8141 0.0253 -0.0237 -0.5038 + 0.1862 0.0000 0.0000 0.0000 -0.0241 + 0.0136 0.0000 0.0000 0.0000 0.0000 + -0.1462 0.0372 -0.0280 -0.0251 0.0000 + -0.0250 -0.0132 0.0000 0.0000 0.0033 + -0.1045 + 311. (0.00108) RY ( 3) C 10 s( 0.00%)p 1.00( 75.84%)d 0.31( 23.24%) + f 0.01( 0.92%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0237 0.8220 0.2866 0.0000 + 0.0000 -0.4528 0.1137 -0.0117 0.1194 + 0.0000 0.0000 0.0000 0.0000 -0.0370 + 0.0000 0.0000 0.0877 0.0129 0.0000 + 0.0000 + 312. (0.00052) RY ( 4) C 10 s( 64.48%)p 0.11( 6.98%)d 0.37( 23.93%) + f 0.07( 4.61%) + 0.0000 0.0058 0.7900 -0.1438 0.0006 + 0.0066 0.0134 0.0657 -0.0051 0.1966 + 0.1629 0.0000 0.0000 0.0000 0.1483 + 0.3034 0.0000 0.0000 0.0000 0.0000 + -0.2112 -0.2729 0.0779 0.0104 0.0000 + -0.0019 -0.0428 0.0000 0.0000 -0.1165 + 0.1753 + 313. (0.00025) RY ( 5) C 10 s( 20.33%)p 0.45( 9.18%)d 2.81( 57.13%) + f 0.66( 13.36%) + 0.0000 0.0020 0.4379 0.1072 0.0089 + -0.0144 0.0076 -0.2741 -0.0121 -0.0323 + -0.1232 0.0000 0.0000 0.0000 0.1254 + 0.0772 0.0000 0.0000 0.0000 0.0000 + 0.4504 0.5869 0.0475 -0.0120 0.0000 + 0.0522 0.0084 0.0000 0.0000 0.1849 + -0.3109 + 314. (0.00014) RY ( 6) C 10 s( 2.51%)p11.81( 29.66%)d21.69( 54.49%) + f 5.31( 13.34%) + 0.0000 -0.0052 0.1394 -0.0456 -0.0598 + -0.0035 0.0152 -0.4462 -0.0046 0.1567 + 0.2696 0.0000 0.0000 0.0000 -0.6808 + -0.2019 0.0000 0.0000 0.0000 0.0000 + -0.0310 0.0081 -0.1860 -0.0714 0.0000 + -0.0440 0.1089 0.0000 0.0000 -0.3220 + -0.1259 + 315. (0.00012) RY ( 7) C 10 s( 0.00%)p 1.00( 5.34%)d15.92( 84.94%) + f 1.82( 9.72%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0185 0.1428 0.1806 0.0000 + 0.0000 0.3166 -0.2378 0.8202 0.1409 + 0.0000 0.0000 0.0000 0.0000 0.0686 + 0.0000 0.0000 -0.0772 0.2942 0.0000 + 0.0000 + 316. (0.00007) RY ( 8) C 10 s( 0.00%)p 1.00( 20.42%)d 3.84( 78.36%) + f 0.06( 1.22%) + 317. (0.00003) RY ( 9) C 10 s( 9.69%)p 1.62( 15.65%)d 5.68( 55.09%) + f 2.02( 19.57%) + 318. (0.00002) RY (10) C 10 s( 12.87%)p 0.83( 10.63%)d 5.04( 64.89%) + f 0.90( 11.61%) + 319. (0.00001) RY (11) C 10 s( 17.45%)p 0.72( 12.53%)d 2.06( 36.03%) + f 1.95( 33.99%) + 320. (0.00001) RY (12) C 10 s( 0.00%)p 1.00( 4.63%)d20.46( 94.77%) + f 0.13( 0.60%) + 321. (0.00001) RY (13) C 10 s( 13.83%)p 1.94( 26.77%)d 1.54( 21.28%) + f 2.76( 38.12%) + 322. (0.00001) RY (14) C 10 s( 37.16%)p 0.03( 1.00%)d 1.60( 59.51%) + f 0.06( 2.33%) + 323. (0.00000) RY (15) C 10 s( 1.26%)p42.78( 53.75%)d34.02( 42.74%) + f 1.80( 2.26%) + 324. (0.00000) RY (16) C 10 s( 14.10%)p 0.56( 7.93%)d 4.44( 62.65%) + f 1.09( 15.33%) + 325. (0.00000) RY (17) C 10 s( 0.00%)p 1.00( 32.37%)d 0.09( 2.92%) + f 2.00( 64.71%) + 326. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 1.63%)d54.92( 89.41%) + f 5.50( 8.96%) + 327. (0.00000) RY (19) C 10 s( 21.57%)p 0.22( 4.82%)d 0.85( 18.39%) + f 2.56( 55.22%) + 328. (0.00000) RY (20) C 10 s( 3.86%)p 6.72( 25.95%)d 4.60( 17.74%) + f13.59( 52.46%) + 329. (0.00000) RY (21) C 10 s( 0.00%)p 1.00( 57.92%)d 0.14( 8.07%) + f 0.59( 34.01%) + 330. (0.00000) RY (22) C 10 s( 48.74%)p 0.09( 4.63%)d 0.47( 23.01%) + f 0.48( 23.62%) + 331. (0.00000) RY (23) C 10 s( 4.90%)p 0.94( 4.61%)d 2.69( 13.19%) + f15.78( 77.30%) + 332. (0.00000) RY (24) C 10 s( 0.00%)p 1.00( 1.24%)d 1.89( 2.34%) + f77.65( 96.42%) + 333. (0.00000) RY (25) C 10 s( 0.00%)p 1.00( 0.73%)d21.84( 15.88%) + f99.99( 83.40%) + 334. (0.00000) RY (26) C 10 s( 21.18%)p 0.31( 6.50%)d 1.76( 37.25%) + f 1.66( 35.06%) + 335. (0.00056) RY ( 1) H 11 s( 99.46%)p 0.01( 0.54%) + 0.0009 0.9973 0.0031 -0.0657 0.0335 + 0.0000 + 336. (0.00012) RY ( 2) H 11 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 337. (0.00010) RY ( 3) H 11 s( 96.65%)p 0.03( 3.35%) + 338. (0.00007) RY ( 4) H 11 s( 1.71%)p57.37( 98.29%) + 339. (0.00001) RY ( 5) H 11 s( 2.26%)p43.28( 97.74%) + 340. (0.00046) RY ( 1) H 12 s( 99.70%)p 0.00( 0.30%) + 0.0000 0.9985 0.0042 0.0038 -0.0547 + 0.0000 + 341. (0.00012) RY ( 2) H 12 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 342. (0.00010) RY ( 3) H 12 s( 96.05%)p 0.04( 3.95%) + -0.0032 -0.0096 0.9800 0.1781 -0.0881 + 0.0000 + 343. (0.00005) RY ( 4) H 12 s( 2.12%)p46.28( 97.88%) + 344. (0.00001) RY ( 5) H 12 s( 2.21%)p44.18( 97.79%) + 345. (0.00081) RY ( 1) H 13 s( 99.77%)p 0.00( 0.23%) + 0.0014 0.9988 0.0023 -0.0450 0.0178 + 0.0000 + 346. (0.00012) RY ( 2) H 13 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 347. (0.00010) RY ( 3) H 13 s( 83.34%)p 0.20( 16.66%) + -0.0035 0.0065 0.9129 0.2999 0.2768 + 0.0000 + 348. (0.00007) RY ( 4) H 13 s( 13.70%)p 6.30( 86.30%) + 349. (0.00001) RY ( 5) H 13 s( 3.27%)p29.58( 96.73%) + 350. (0.00052) RY ( 1) H 14 s( 96.16%)p 0.04( 3.84%) + -0.0007 0.9806 0.0042 0.0529 -0.0763 + -0.1726 + 351. (0.00015) RY ( 2) H 14 s( 0.40%)p99.99( 99.60%) + -0.0010 0.0541 -0.0334 -0.9969 0.0426 + -0.0176 + 352. (0.00006) RY ( 3) H 14 s( 17.36%)p 4.76( 82.64%) + 353. (0.00001) RY ( 4) H 14 s( 38.31%)p 1.61( 61.69%) + 354. (0.00001) RY ( 5) H 14 s( 47.86%)p 1.09( 52.14%) + 355. (0.00052) RY ( 1) H 15 s( 96.16%)p 0.04( 3.84%) + -0.0007 0.9806 0.0042 0.0529 -0.0763 + 0.1726 + 356. (0.00015) RY ( 2) H 15 s( 0.40%)p99.99( 99.60%) + -0.0010 0.0542 -0.0334 -0.9969 0.0426 + 0.0176 + 357. (0.00006) RY ( 3) H 15 s( 17.36%)p 4.76( 82.64%) + 358. (0.00001) RY ( 4) H 15 s( 38.31%)p 1.61( 61.69%) + 359. (0.00001) RY ( 5) H 15 s( 47.86%)p 1.09( 52.14%) + 360. (0.00018) RY ( 1) H 16 s( 97.71%)p 0.02( 2.29%) + -0.0024 0.9883 0.0196 0.1479 -0.0329 + 0.0000 + 361. (0.00013) RY ( 2) H 16 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0000 + 362. (0.00010) RY ( 3) H 16 s( 93.78%)p 0.07( 6.22%) + -0.0011 -0.0429 0.9674 0.1086 -0.2246 + 0.0000 + 363. (0.00006) RY ( 4) H 16 s( 6.65%)p14.04( 93.35%) + 364. (0.00001) RY ( 5) H 16 s( 1.95%)p50.32( 98.05%) + 365. (0.00030) RY ( 1) H 17 s( 99.15%)p 0.01( 0.85%) + -0.0007 0.9957 0.0143 0.0856 -0.0335 + 0.0000 + 366. (0.00012) RY ( 2) H 17 s( 96.33%)p 0.04( 3.67%) + -0.0032 -0.0315 0.9810 0.1878 -0.0376 + 0.0001 + 367. (0.00012) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 1.0000 + 368. (0.00007) RY ( 4) H 17 s( 1.91%)p51.47( 98.09%) + 369. (0.00001) RY ( 5) H 17 s( 2.69%)p36.22( 97.31%) + + + 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 + =============================================================================== + 25. LP ( 2)Br 1 -- -- 90.0 257.7 -- -- -- -- + 26. LP ( 3)Br 1 -- -- 1.0 169.3 -- -- -- -- + 28. BD ( 1) C 2- C 3 90.0 107.6 90.0 105.6 2.0 90.0 289.8 2.2 + 29. BD ( 2) C 2- C 3 90.0 107.6 1.0 129.3 89.1 1.0 271.0 89.1 + 30. BD ( 1) C 2- C 7 90.0 229.5 90.0 231.8 2.3 90.0 47.3 2.2 + 31. BD ( 1) C 3- C 4 90.0 167.8 90.0 166.7 1.1 90.0 349.0 1.2 + 33. BD ( 1) C 4- C 5 90.0 228.8 90.0 227.0 1.7 90.0 51.7 2.9 + 34. BD ( 2) C 4- C 5 90.0 228.8 0.9 251.2 89.2 179.1 30.0 89.1 + 36. BD ( 1) C 5- C 6 90.0 288.4 90.0 290.8 2.3 90.0 105.7 2.7 + 37. BD ( 1) C 5- C 10 90.0 180.3 90.0 173.8 6.5 90.0 5.0 4.7 + 38. BD ( 1) C 6- C 7 90.0 347.4 90.0 344.9 2.5 90.0 168.8 1.4 + 39. BD ( 2) C 6- C 7 90.0 347.4 178.9 6.4 89.0 179.1 145.7 89.2 + 40. BD ( 1) C 6- C 8 90.0 217.3 90.0 223.1 5.8 90.0 33.1 4.3 + 42. BD ( 1) C 8- C 9 90.0 139.9 90.0 144.4 4.5 90.0 315.7 4.1 + 45. BD ( 1) C 9- C 10 90.0 70.8 90.0 75.1 4.3 90.0 246.6 4.2 + 46. BD ( 2) C 9- C 10 90.0 70.8 178.7 74.1 88.7 1.2 253.7 88.8 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 24. LP ( 1)Br 1 50. BD*( 1) C 2- C 3 1.54 1.36 0.041 + 24. LP ( 1)Br 1 52. BD*( 1) C 2- C 7 1.53 1.36 0.041 + 24. LP ( 1)Br 1 101. RY ( 1) C 2 1.10 2.17 0.044 + 25. LP ( 2)Br 1 50. BD*( 1) C 2- C 3 4.55 0.97 0.059 + 25. LP ( 2)Br 1 52. BD*( 1) C 2- C 7 4.57 0.97 0.060 + 25. LP ( 2)Br 1 53. BD*( 1) C 3- C 4 0.65 0.99 0.023 + 25. LP ( 2)Br 1 60. BD*( 1) C 6- C 7 0.68 1.01 0.023 + 25. LP ( 2)Br 1 102. RY ( 2) C 2 0.98 1.50 0.034 + 26. LP ( 3)Br 1 51. BD*( 2) C 2- C 3 15.28 0.42 0.071 + 26. LP ( 3)Br 1 103. RY ( 3) C 2 0.97 1.36 0.032 + 27. BD ( 1)Br 1- C 2 53. BD*( 1) C 3- C 4 3.56 1.26 0.060 + 27. BD ( 1)Br 1- C 2 54. BD*( 1) C 3- H 11 0.75 1.12 0.026 + 27. BD ( 1)Br 1- C 2 60. BD*( 1) C 6- C 7 3.45 1.28 0.059 + 27. BD ( 1)Br 1- C 2 63. BD*( 1) C 7- H 13 0.74 1.11 0.026 + 27. BD ( 1)Br 1- C 2 127. RY ( 1) C 3 1.24 2.10 0.046 + 27. BD ( 1)Br 1- C 2 231. RY ( 1) C 7 1.41 2.05 0.048 + 28. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 1.23 1.32 0.036 + 28. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 1.24 1.34 0.036 + 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 11 0.75 1.19 0.027 + 28. BD ( 1) C 2- C 3 57. BD*( 1) C 4- H 12 2.35 1.20 0.047 + 28. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 13 2.70 1.19 0.051 + 28. BD ( 1) C 2- C 3 153. RY ( 1) C 4 1.19 2.43 0.048 + 28. BD ( 1) C 2- C 3 231. RY ( 1) C 7 1.84 2.13 0.056 + 29. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 30.19 0.41 0.099 + 29. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 31.14 0.41 0.101 + 29. BD ( 2) C 2- C 3 71. RY ( 1)Br 1 2.43 1.08 0.046 + 29. BD ( 2) C 2- C 3 155. RY ( 3) C 4 1.36 0.92 0.032 + 29. BD ( 2) C 2- C 3 233. RY ( 3) C 7 2.56 1.07 0.047 + 30. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 1.20 1.32 0.035 + 30. BD ( 1) C 2- C 7 54. BD*( 1) C 3- H 11 2.59 1.19 0.050 + 30. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 1.71 1.35 0.043 + 30. BD ( 1) C 2- C 7 62. BD*( 1) C 6- C 8 4.49 1.17 0.065 + 30. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 13 0.81 1.19 0.028 + 30. BD ( 1) C 2- C 7 127. RY ( 1) C 3 1.59 2.18 0.053 + 30. BD ( 1) C 2- C 7 205. RY ( 1) C 6 1.83 2.57 0.061 + 31. BD ( 1) C 3- C 4 49. BD*( 1)Br 1- C 2 5.36 0.86 0.061 + 31. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 1.67 1.29 0.041 + 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 11 0.57 1.17 0.023 + 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.51 1.33 0.040 + 31. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 12 0.50 1.17 0.022 + 31. BD ( 1) C 3- C 4 59. BD*( 1) C 5- C 10 4.55 1.22 0.066 + 31. BD ( 1) C 3- C 4 101. RY ( 1) C 2 0.95 2.11 0.040 + 31. BD ( 1) C 3- C 4 180. RY ( 2) C 5 1.91 2.35 0.060 + 32. BD ( 1) C 3- H 11 49. BD*( 1)Br 1- C 2 0.76 0.75 0.021 + 32. BD ( 1) C 3- H 11 52. BD*( 1) C 2- C 7 5.28 1.18 0.070 + 32. BD ( 1) C 3- H 11 55. BD*( 1) C 4- C 5 4.02 1.21 0.062 + 32. BD ( 1) C 3- H 11 57. BD*( 1) C 4- H 12 0.80 1.06 0.026 + 32. BD ( 1) C 3- H 11 101. RY ( 1) C 2 1.43 2.00 0.048 + 32. BD ( 1) C 3- H 11 153. RY ( 1) C 4 1.59 2.29 0.054 + 33. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.23 1.32 0.036 + 33. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 11 2.50 1.17 0.048 + 33. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 12 0.57 1.18 0.023 + 33. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 1.64 1.30 0.041 + 33. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 10 1.15 1.22 0.033 + 33. BD ( 1) C 4- C 5 62. BD*( 1) C 6- C 8 2.51 1.16 0.048 + 33. BD ( 1) C 4- C 5 67. BD*( 1) C 9- C 10 0.55 1.38 0.025 + 33. BD ( 1) C 4- C 5 127. RY ( 1) C 3 0.59 2.16 0.032 + 33. BD ( 1) C 4- C 5 128. RY ( 2) C 3 1.25 1.94 0.044 + 33. BD ( 1) C 4- C 5 205. RY ( 1) C 6 1.26 2.55 0.051 + 33. BD ( 1) C 4- C 5 309. RY ( 1) C 10 0.91 2.51 0.043 + 34. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 38.86 0.37 0.106 + 34. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 34.12 0.39 0.103 + 34. BD ( 2) C 4- C 5 68. BD*( 2) C 9- C 10 15.30 0.41 0.071 + 34. BD ( 2) C 4- C 5 129. RY ( 3) C 3 0.61 1.03 0.022 + 34. BD ( 2) C 4- C 5 131. RY ( 5) C 3 0.51 2.87 0.034 + 34. BD ( 2) C 4- C 5 207. RY ( 3) C 6 0.76 1.05 0.025 + 34. BD ( 2) C 4- C 5 311. RY ( 3) C 10 1.19 1.18 0.033 + 35. BD ( 1) C 4- H 12 50. BD*( 1) C 2- C 3 4.45 1.18 0.065 + 35. BD ( 1) C 4- H 12 54. BD*( 1) C 3- H 11 0.78 1.06 0.026 + 35. BD ( 1) C 4- H 12 58. BD*( 1) C 5- C 6 5.27 1.18 0.070 + 35. BD ( 1) C 4- H 12 127. RY ( 1) C 3 1.09 2.04 0.042 + 35. BD ( 1) C 4- H 12 180. RY ( 2) C 5 2.06 2.24 0.061 + 36. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 1.64 1.30 0.041 + 36. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 12 3.20 1.15 0.054 + 36. BD ( 1) C 5- C 6 59. BD*( 1) C 5- C 10 0.83 1.20 0.028 + 36. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 1.47 1.31 0.039 + 36. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 13 3.28 1.14 0.055 + 36. BD ( 1) C 5- C 6 64. BD*( 1) C 8- C 9 0.55 1.12 0.022 + 36. BD ( 1) C 5- C 6 65. BD*( 1) C 8- H 14 0.59 1.09 0.023 + 36. BD ( 1) C 5- C 6 66. BD*( 1) C 8- H 15 0.59 1.09 0.023 + 36. BD ( 1) C 5- C 6 70. BD*( 1) C 10- H 17 3.01 1.16 0.053 + 36. BD ( 1) C 5- C 6 153. RY ( 1) C 4 0.78 2.38 0.038 + 36. BD ( 1) C 5- C 6 154. RY ( 2) C 4 0.97 2.14 0.041 + 36. BD ( 1) C 5- C 6 232. RY ( 2) C 7 1.76 2.00 0.053 + 36. BD ( 1) C 5- C 6 258. RY ( 2) C 8 0.59 2.05 0.031 + 36. BD ( 1) C 5- C 6 309. RY ( 1) C 10 0.73 2.49 0.038 + 37. BD ( 1) C 5- C 10 53. BD*( 1) C 3- C 4 1.98 1.27 0.045 + 37. BD ( 1) C 5- C 10 55. BD*( 1) C 4- C 5 1.07 1.28 0.033 + 37. BD ( 1) C 5- C 10 58. BD*( 1) C 5- C 6 0.72 1.25 0.027 + 37. BD ( 1) C 5- C 10 60. BD*( 1) C 6- C 7 4.02 1.29 0.064 + 37. BD ( 1) C 5- C 10 62. BD*( 1) C 6- C 8 0.63 1.11 0.024 + 37. BD ( 1) C 5- C 10 64. BD*( 1) C 8- C 9 0.90 1.10 0.028 + 37. BD ( 1) C 5- C 10 67. BD*( 1) C 9- C 10 0.91 1.33 0.031 + 37. BD ( 1) C 5- C 10 69. BD*( 1) C 9- H 16 4.59 1.13 0.064 + 37. BD ( 1) C 5- C 10 153. RY ( 1) C 4 1.16 2.36 0.047 + 37. BD ( 1) C 5- C 10 205. RY ( 1) C 6 1.20 2.50 0.049 + 37. BD ( 1) C 5- C 10 283. RY ( 1) C 9 0.93 2.44 0.042 + 37. BD ( 1) C 5- C 10 285. RY ( 3) C 9 0.55 2.08 0.030 + 38. BD ( 1) C 6- C 7 49. BD*( 1)Br 1- C 2 5.40 0.87 0.061 + 38. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 1.83 1.30 0.044 + 38. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 1.45 1.30 0.039 + 38. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 10 2.29 1.23 0.047 + 38. BD ( 1) C 6- C 7 62. BD*( 1) C 6- C 8 0.66 1.16 0.025 + 38. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 13 0.71 1.17 0.026 + 38. BD ( 1) C 6- C 7 64. BD*( 1) C 8- C 9 0.56 1.15 0.023 + 38. BD ( 1) C 6- C 7 101. RY ( 1) C 2 0.81 2.12 0.037 + 38. BD ( 1) C 6- C 7 179. RY ( 1) C 5 1.17 2.37 0.047 + 38. BD ( 1) C 6- C 7 180. RY ( 2) C 5 0.52 2.36 0.031 + 38. BD ( 1) C 6- C 7 257. RY ( 1) C 8 0.79 2.30 0.038 + 39. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 37.13 0.37 0.105 + 39. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 32.45 0.39 0.101 + 39. BD ( 2) C 6- C 7 65. BD*( 1) C 8- H 14 2.69 0.74 0.040 + 39. BD ( 2) C 6- C 7 66. BD*( 1) C 8- H 15 2.69 0.74 0.040 + 39. BD ( 2) C 6- C 7 103. RY ( 3) C 2 0.90 1.31 0.031 + 39. BD ( 2) C 6- C 7 181. RY ( 3) C 5 0.70 1.13 0.025 + 39. BD ( 2) C 6- C 7 185. RY ( 7) C 5 0.51 3.42 0.037 + 40. BD ( 1) C 6- C 8 52. BD*( 1) C 2- C 7 2.38 1.24 0.048 + 40. BD ( 1) C 6- C 8 55. BD*( 1) C 4- C 5 4.17 1.27 0.065 + 40. BD ( 1) C 6- C 8 59. BD*( 1) C 5- C 10 0.63 1.16 0.024 + 40. BD ( 1) C 6- C 8 60. BD*( 1) C 6- C 7 0.65 1.27 0.026 + 40. BD ( 1) C 6- C 8 69. BD*( 1) C 9- H 16 3.23 1.12 0.054 + 40. BD ( 1) C 6- C 8 179. RY ( 1) C 5 0.60 2.31 0.033 + 40. BD ( 1) C 6- C 8 180. RY ( 2) C 5 0.76 2.30 0.037 + 40. BD ( 1) C 6- C 8 231. RY ( 1) C 7 0.72 2.05 0.034 + 40. BD ( 1) C 6- C 8 234. RY ( 4) C 7 0.51 2.48 0.032 + 41. BD ( 1) C 7- H 13 49. BD*( 1)Br 1- C 2 0.69 0.75 0.020 + 41. BD ( 1) C 7- H 13 50. BD*( 1) C 2- C 3 4.97 1.18 0.068 + 41. BD ( 1) C 7- H 13 58. BD*( 1) C 5- C 6 5.08 1.19 0.069 + 41. BD ( 1) C 7- H 13 101. RY ( 1) C 2 1.31 2.00 0.046 + 41. BD ( 1) C 7- H 13 205. RY ( 1) C 6 1.91 2.43 0.061 + 42. BD ( 1) C 8- C 9 58. BD*( 1) C 5- C 6 0.67 1.23 0.026 + 42. BD ( 1) C 8- C 9 59. BD*( 1) C 5- C 10 0.95 1.16 0.030 + 42. BD ( 1) C 8- C 9 60. BD*( 1) C 6- C 7 4.65 1.27 0.069 + 42. BD ( 1) C 8- C 9 67. BD*( 1) C 9- C 10 0.57 1.31 0.024 + 42. BD ( 1) C 8- C 9 70. BD*( 1) C 10- H 17 4.93 1.12 0.066 + 42. BD ( 1) C 8- C 9 206. RY ( 2) C 6 1.05 2.07 0.042 + 42. BD ( 1) C 8- C 9 309. RY ( 1) C 10 0.54 2.45 0.032 + 42. BD ( 1) C 8- C 9 310. RY ( 2) C 10 0.94 1.94 0.038 + 43. BD ( 1) C 8- H 14 58. BD*( 1) C 5- C 6 1.31 1.17 0.035 + 43. BD ( 1) C 8- H 14 61. BD*( 2) C 6- C 7 4.99 0.65 0.051 + 43. BD ( 1) C 8- H 14 67. BD*( 1) C 9- C 10 0.78 1.25 0.028 + 43. BD ( 1) C 8- H 14 68. BD*( 2) C 9- C 10 4.88 0.67 0.051 + 43. BD ( 1) C 8- H 14 207. RY ( 3) C 6 0.56 1.30 0.024 + 44. BD ( 1) C 8- H 15 58. BD*( 1) C 5- C 6 1.31 1.17 0.035 + 44. BD ( 1) C 8- H 15 61. BD*( 2) C 6- C 7 4.99 0.65 0.051 + 44. BD ( 1) C 8- H 15 67. BD*( 1) C 9- C 10 0.78 1.25 0.028 + 44. BD ( 1) C 8- H 15 68. BD*( 2) C 9- C 10 4.88 0.67 0.051 + 44. BD ( 1) C 8- H 15 207. RY ( 3) C 6 0.56 1.30 0.024 + 45. BD ( 1) C 9- C 10 55. BD*( 1) C 4- C 5 3.99 1.35 0.065 + 45. BD ( 1) C 9- C 10 59. BD*( 1) C 5- C 10 1.04 1.24 0.032 + 45. BD ( 1) C 9- C 10 69. BD*( 1) C 9- H 16 0.92 1.20 0.030 + 45. BD ( 1) C 9- C 10 70. BD*( 1) C 10- H 17 1.12 1.20 0.033 + 45. BD ( 1) C 9- C 10 179. RY ( 1) C 5 2.35 2.38 0.067 + 45. BD ( 1) C 9- C 10 257. RY ( 1) C 8 0.59 2.31 0.033 + 46. BD ( 2) C 9- C 10 56. BD*( 2) C 4- C 5 22.05 0.43 0.087 + 46. BD ( 2) C 9- C 10 65. BD*( 1) C 8- H 14 3.90 0.78 0.049 + 46. BD ( 2) C 9- C 10 66. BD*( 1) C 8- H 15 3.90 0.78 0.049 + 46. BD ( 2) C 9- C 10 181. RY ( 3) C 5 0.99 1.16 0.030 + 47. BD ( 1) C 9- H 16 59. BD*( 1) C 5- C 10 3.57 1.12 0.056 + 47. BD ( 1) C 9- H 16 62. BD*( 1) C 6- C 8 1.66 1.05 0.037 + 47. BD ( 1) C 9- H 16 70. BD*( 1) C 10- H 17 0.51 1.08 0.021 + 47. BD ( 1) C 9- H 16 257. RY ( 1) C 8 1.04 2.19 0.043 + 47. BD ( 1) C 9- H 16 309. RY ( 1) C 10 1.89 2.41 0.060 + 48. BD ( 1) C 10- H 17 58. BD*( 1) C 5- C 6 2.75 1.19 0.051 + 48. BD ( 1) C 10- H 17 64. BD*( 1) C 8- C 9 3.52 1.04 0.054 + 48. BD ( 1) C 10- H 17 67. BD*( 1) C 9- C 10 0.55 1.27 0.024 + 48. BD ( 1) C 10- H 17 179. RY ( 1) C 5 1.41 2.26 0.050 + 48. BD ( 1) C 10- H 17 283. RY ( 1) C 9 1.46 2.38 0.053 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.42396 + 2. CR ( 2)Br 1 2.00000 -71.68348 + 3. CR ( 3)Br 1 1.99999 -14.50537 + 4. CR ( 4)Br 1 2.00000 -41.75886 + 5. CR ( 5)Br 1 2.00000 -21.34116 + 6. CR ( 6)Br 1 2.00000 -41.75214 + 7. CR ( 7)Br 1 2.00000 -21.33396 + 8. CR ( 8)Br 1 2.00000 -41.75200 + 9. CR ( 9)Br 1 2.00000 -21.33379 + 10. CR (10)Br 1 1.99999 -2.73657 + 11. CR (11)Br 1 1.99999 -2.73632 + 12. CR (12)Br 1 2.00000 -2.72775 + 13. CR (13)Br 1 1.99999 -2.73672 + 14. CR (14)Br 1 1.99999 -2.73063 + 15. CR ( 1) C 2 1.99999 -10.34414 + 16. CR ( 1) C 3 1.99999 -10.29816 + 17. CR ( 1) C 4 1.99999 -10.29736 + 18. CR ( 1) C 5 1.99999 -10.29908 + 19. CR ( 1) C 6 1.99999 -10.30212 + 20. CR ( 1) C 7 1.99999 -10.30019 + 21. CR ( 1) C 8 1.99999 -10.30183 + 22. CR ( 1) C 9 1.99999 -10.29593 + 23. CR ( 1) C 10 1.99999 -10.29376 + 24. LP ( 1)Br 1 1.99182 -0.74990 50(v),52(v),101(v) + 25. LP ( 2)Br 1 1.97303 -0.36496 52(v),50(v),102(v),60(r) + 53(r) + 26. LP ( 3)Br 1 1.94480 -0.36237 51(v),103(v) + 27. BD ( 1)Br 1- C 2 1.98371 -0.63384 53(v),60(v),231(v),127(v) + 54(v),63(v) + 28. BD ( 1) C 2- C 3 1.98410 -0.71161 63(v),57(v),231(v),53(g) + 52(g),153(v),54(g) + 29. BD ( 2) C 2- C 3 1.69133 -0.32921 61(v),56(v),233(v),71(v) + 155(v) + 30. BD ( 1) C 2- C 7 1.98195 -0.70954 62(v),54(v),205(v),60(g) + 127(v),50(g),63(g) + 31. BD ( 1) C 3- C 4 1.97471 -0.68656 49(v),59(v),180(v),50(g) + 55(g),101(v),54(g),57(g) + 32. BD ( 1) C 3- H 11 1.97891 -0.57405 52(v),55(v),153(v),101(v) + 57(v),49(v) + 33. BD ( 1) C 4- C 5 1.98172 -0.69104 62(v),54(v),58(g),205(v) + 128(v),53(g),59(g),309(v) + 127(v),57(g),67(v) + 34. BD ( 2) C 4- C 5 1.63377 -0.30776 51(v),61(v),68(v),311(v) + 207(v),129(v),131(v) + 35. BD ( 1) C 4- H 12 1.97951 -0.57491 58(v),50(v),180(v),127(v) + 54(v) + 36. BD ( 1) C 5- C 6 1.97136 -0.66610 63(v),57(v),70(v),232(v) + 55(g),60(g),154(v),59(g) + 153(v),309(v),258(v),65(v) + 66(v),64(v) + 37. BD ( 1) C 5- C 10 1.97665 -0.64339 69(v),60(v),53(v),205(v) + 153(v),55(g),283(v),67(g) + 64(v),58(g),62(v),285(v) + 38. BD ( 1) C 6- C 7 1.97480 -0.69518 49(v),59(v),52(g),58(g) + 179(v),101(v),257(v),63(g) + 62(g),64(v),180(v) + 39. BD ( 2) C 6- C 7 1.65899 -0.31375 51(v),56(v),65(v),66(v) + 103(v),181(v),185(v) + 40. BD ( 1) C 6- C 8 1.97874 -0.62833 55(v),69(v),52(v),180(v) + 231(v),60(g),59(v),179(v) + 234(v) + 41. BD ( 1) C 7- H 13 1.97898 -0.57697 58(v),50(v),205(v),101(v) + 49(v) + 42. BD ( 1) C 8- C 9 1.98091 -0.62569 70(v),60(v),206(v),59(v) + 310(v),58(v),67(g),309(v) + 43. BD ( 1) C 8- H 14 1.95859 -0.56316 61(v),68(v),58(v),67(v) + 207(v) + 44. BD ( 1) C 8- H 15 1.95859 -0.56316 61(v),68(v),58(v),67(v) + 207(v) + 45. BD ( 1) C 9- C 10 1.98645 -0.70716 55(v),179(v),70(g),59(g) + 69(g),257(v) + 46. BD ( 2) C 9- C 10 1.91234 -0.34931 56(v),65(v),66(v),181(v) + 47. BD ( 1) C 9- H 16 1.98494 -0.58702 59(v),309(v),62(v),257(v) + 70(v) + 48. BD ( 1) C 10- H 17 1.98382 -0.58457 64(v),58(v),283(v),179(v) + 67(g) + ------ non-Lewis ---------------------------------- + 49. BD*( 1)Br 1- C 2 0.02938 0.17362 + 50. BD*( 1) C 2- C 3 0.02674 0.60758 + 51. BD*( 2) C 2- C 3 0.39758 0.05736 + 52. BD*( 1) C 2- C 7 0.02575 0.60673 + 53. BD*( 1) C 3- C 4 0.01329 0.62919 + 54. BD*( 1) C 3- H 11 0.01297 0.48254 + 55. BD*( 1) C 4- C 5 0.01884 0.63857 + 56. BD*( 2) C 4- C 5 0.37263 0.07773 + 57. BD*( 1) C 4- H 12 0.01327 0.48633 + 58. BD*( 1) C 5- C 6 0.02726 0.60809 + 59. BD*( 1) C 5- C 10 0.02024 0.53013 + 60. BD*( 1) C 6- C 7 0.02020 0.64421 + 61. BD*( 2) C 6- C 7 0.32444 0.08364 + 62. BD*( 1) C 6- C 8 0.01723 0.46410 + 63. BD*( 1) C 7- H 13 0.01508 0.47638 + 64. BD*( 1) C 8- C 9 0.01083 0.45791 + 65. BD*( 1) C 8- H 14 0.01468 0.42863 + 66. BD*( 1) C 8- H 15 0.01468 0.42863 + 67. BD*( 1) C 9- C 10 0.00726 0.68481 + 68. BD*( 2) C 9- C 10 0.08936 0.10657 + 69. BD*( 1) C 9- H 16 0.01309 0.49125 + 70. BD*( 1) C 10- H 17 0.01404 0.49223 + 71. RY ( 1)Br 1 0.00343 0.75275 + 72. RY ( 2)Br 1 0.00118 1.01748 + 73. RY ( 3)Br 1 0.00022 0.85747 + 74. RY ( 4)Br 1 0.00017 0.99118 + 75. RY ( 5)Br 1 0.00012 0.51889 + 76. RY ( 6)Br 1 0.00003 1.24124 + 77. RY ( 7)Br 1 0.00002 1.16536 + 78. RY ( 8)Br 1 0.00001 1.48443 + 79. RY ( 9)Br 1 0.00001 1.43427 + 80. RY (10)Br 1 0.00000 3.35884 + 81. RY (11)Br 1 0.00000 1.11156 + 82. RY (12)Br 1 0.00000 2.13148 + 83. RY (13)Br 1 0.00000 2.66170 + 84. RY (14)Br 1 0.00000 2.91563 + 85. RY (15)Br 1 0.00000 2.25981 + 86. RY (16)Br 1 0.00000 2.97797 + 87. RY (17)Br 1 0.00000 2.34965 + 88. RY (18)Br 1 0.00000 1.68940 + 89. RY (19)Br 1 0.00000 1.83044 + 90. RY (20)Br 1 0.00000 2.64438 + 91. RY (21)Br 1 0.00000 1.36994 + 92. RY (22)Br 1 0.00000 3.98838 + 93. RY (23)Br 1 0.00000 2.24261 + 94. RY (24)Br 1 0.00000 5.17602 + 95. RY (25)Br 1 0.00000 1.70350 + 96. RY (26)Br 1 0.00000 3.93108 + 97. RY (27)Br 1 0.00000 2.92783 + 98. RY (28)Br 1 0.00000 2.41515 + 99. RY (29)Br 1 0.00000 1.63326 + 100. RY (30)Br 1 0.00000 2.24218 + 101. RY ( 1) C 2 0.00514 1.42239 + 102. RY ( 2) C 2 0.00457 1.13904 + 103. RY ( 3) C 2 0.00264 0.99405 + 104. RY ( 4) C 2 0.00061 0.99030 + 105. RY ( 5) C 2 0.00054 1.68163 + 106. RY ( 6) C 2 0.00050 2.77915 + 107. RY ( 7) C 2 0.00034 0.89087 + 108. RY ( 8) C 2 0.00026 3.61965 + 109. RY ( 9) C 2 0.00023 3.14042 + 110. RY (10) C 2 0.00008 2.22433 + 111. RY (11) C 2 0.00003 2.78451 + 112. RY (12) C 2 0.00001 2.64306 + 113. RY (13) C 2 0.00001 2.92079 + 114. RY (14) C 2 0.00001 2.91689 + 115. RY (15) C 2 0.00000 2.45275 + 116. RY (16) C 2 0.00000 2.84717 + 117. RY (17) C 2 0.00000 1.91012 + 118. RY (18) C 2 0.00000 5.24809 + 119. RY (19) C 2 0.00000 4.00235 + 120. RY (20) C 2 0.00000 3.33223 + 121. RY (21) C 2 0.00000 3.14211 + 122. RY (22) C 2 0.00000 3.32413 + 123. RY (23) C 2 0.00000 3.51073 + 124. RY (24) C 2 0.00000 2.92935 + 125. RY (25) C 2 0.00000 3.01270 + 126. RY (26) C 2 0.00000 16.55260 + 127. RY ( 1) C 3 0.00464 1.46946 + 128. RY ( 2) C 3 0.00198 1.24591 + 129. RY ( 3) C 3 0.00156 0.72560 + 130. RY ( 4) C 3 0.00077 1.66407 + 131. RY ( 5) C 3 0.00037 2.56636 + 132. RY ( 6) C 3 0.00033 1.87079 + 133. RY ( 7) C 3 0.00016 2.46360 + 134. RY ( 8) C 3 0.00012 1.80513 + 135. RY ( 9) C 3 0.00007 2.93433 + 136. RY (10) C 3 0.00005 2.61512 + 137. RY (11) C 3 0.00001 3.31634 + 138. RY (12) C 3 0.00001 2.52593 + 139. RY (13) C 3 0.00000 4.04237 + 140. RY (14) C 3 0.00000 3.48123 + 141. RY (15) C 3 0.00000 2.10940 + 142. RY (16) C 3 0.00000 3.16227 + 143. RY (17) C 3 0.00000 9.91091 + 144. RY (18) C 3 0.00000 2.18772 + 145. RY (19) C 3 0.00000 3.12869 + 146. RY (20) C 3 0.00000 4.13246 + 147. RY (21) C 3 0.00000 3.07182 + 148. RY (22) C 3 0.00000 7.04813 + 149. RY (23) C 3 0.00000 6.79998 + 150. RY (24) C 3 0.00000 4.96192 + 151. RY (25) C 3 0.00000 2.47653 + 152. RY (26) C 3 0.00000 3.05142 + 153. RY ( 1) C 4 0.00382 1.71702 + 154. RY ( 2) C 4 0.00161 1.47107 + 155. RY ( 3) C 4 0.00115 0.59144 + 156. RY ( 4) C 4 0.00067 1.71692 + 157. RY ( 5) C 4 0.00037 3.01861 + 158. RY ( 6) C 4 0.00026 3.28862 + 159. RY ( 7) C 4 0.00013 1.55817 + 160. RY ( 8) C 4 0.00011 2.50677 + 161. RY ( 9) C 4 0.00005 2.33820 + 162. RY (10) C 4 0.00002 2.45697 + 163. RY (11) C 4 0.00002 2.73701 + 164. RY (12) C 4 0.00001 2.48164 + 165. RY (13) C 4 0.00001 2.54113 + 166. RY (14) C 4 0.00001 3.26040 + 167. RY (15) C 4 0.00000 2.17260 + 168. RY (16) C 4 0.00000 4.69866 + 169. RY (17) C 4 0.00000 4.83937 + 170. RY (18) C 4 0.00000 3.04775 + 171. RY (19) C 4 0.00000 14.93649 + 172. RY (20) C 4 0.00000 1.93612 + 173. RY (21) C 4 0.00000 3.06204 + 174. RY (22) C 4 0.00000 5.73607 + 175. RY (23) C 4 0.00000 3.65466 + 176. RY (24) C 4 0.00000 3.01797 + 177. RY (25) C 4 0.00000 3.42601 + 178. RY (26) C 4 0.00000 3.16875 + 179. RY ( 1) C 5 0.00422 1.67679 + 180. RY ( 2) C 5 0.00417 1.66816 + 181. RY ( 3) C 5 0.00125 0.81254 + 182. RY ( 4) C 5 0.00066 1.31132 + 183. RY ( 5) C 5 0.00061 2.16198 + 184. RY ( 6) C 5 0.00035 3.79880 + 185. RY ( 7) C 5 0.00030 3.10170 + 186. RY ( 8) C 5 0.00029 2.75975 + 187. RY ( 9) C 5 0.00013 3.70515 + 188. RY (10) C 5 0.00007 2.56221 + 189. RY (11) C 5 0.00006 2.82041 + 190. RY (12) C 5 0.00004 2.29754 + 191. RY (13) C 5 0.00003 2.92909 + 192. RY (14) C 5 0.00001 3.44477 + 193. RY (15) C 5 0.00001 3.06286 + 194. RY (16) C 5 0.00001 2.71201 + 195. RY (17) C 5 0.00000 4.62890 + 196. RY (18) C 5 0.00000 1.71133 + 197. RY (19) C 5 0.00000 10.84972 + 198. RY (20) C 5 0.00000 10.52824 + 199. RY (21) C 5 0.00000 3.42545 + 200. RY (22) C 5 0.00000 4.21082 + 201. RY (23) C 5 0.00000 5.33552 + 202. RY (24) C 5 0.00000 3.34162 + 203. RY (25) C 5 0.00000 3.16052 + 204. RY (26) C 5 0.00000 1.80965 + 205. RY ( 1) C 6 0.00412 1.85683 + 206. RY ( 2) C 6 0.00290 1.44617 + 207. RY ( 3) C 6 0.00184 0.73824 + 208. RY ( 4) C 6 0.00071 1.74977 + 209. RY ( 5) C 6 0.00050 2.08827 + 210. RY ( 6) C 6 0.00037 3.45031 + 211. RY ( 7) C 6 0.00034 3.48249 + 212. RY ( 8) C 6 0.00028 2.87697 + 213. RY ( 9) C 6 0.00016 2.43402 + 214. RY (10) C 6 0.00012 2.92287 + 215. RY (11) C 6 0.00008 2.97832 + 216. RY (12) C 6 0.00006 2.90541 + 217. RY (13) C 6 0.00004 3.51063 + 218. RY (14) C 6 0.00002 2.84079 + 219. RY (15) C 6 0.00001 2.83904 + 220. RY (16) C 6 0.00001 2.15912 + 221. RY (17) C 6 0.00001 3.48826 + 222. RY (18) C 6 0.00000 3.84028 + 223. RY (19) C 6 0.00000 3.74941 + 224. RY (20) C 6 0.00000 1.82148 + 225. RY (21) C 6 0.00000 9.43434 + 226. RY (22) C 6 0.00000 13.36732 + 227. RY (23) C 6 0.00000 3.33705 + 228. RY (24) C 6 0.00000 3.75093 + 229. RY (25) C 6 0.00000 3.10571 + 230. RY (26) C 6 0.00000 3.46541 + 231. RY ( 1) C 7 0.00464 1.41757 + 232. RY ( 2) C 7 0.00235 1.33713 + 233. RY ( 3) C 7 0.00124 0.74444 + 234. RY ( 4) C 7 0.00093 1.84819 + 235. RY ( 5) C 7 0.00034 2.54125 + 236. RY ( 6) C 7 0.00033 1.92790 + 237. RY ( 7) C 7 0.00023 2.49267 + 238. RY ( 8) C 7 0.00013 1.77515 + 239. RY ( 9) C 7 0.00010 2.10858 + 240. RY (10) C 7 0.00005 3.34105 + 241. RY (11) C 7 0.00004 1.72868 + 242. RY (12) C 7 0.00002 3.68239 + 243. RY (13) C 7 0.00001 2.94374 + 244. RY (14) C 7 0.00001 2.76523 + 245. RY (15) C 7 0.00001 3.25492 + 246. RY (16) C 7 0.00000 3.31981 + 247. RY (17) C 7 0.00000 2.83243 + 248. RY (18) C 7 0.00000 3.66956 + 249. RY (19) C 7 0.00000 3.33483 + 250. RY (20) C 7 0.00000 1.59745 + 251. RY (21) C 7 0.00000 4.93912 + 252. RY (22) C 7 0.00000 3.06893 + 253. RY (23) C 7 0.00000 3.76284 + 254. RY (24) C 7 0.00000 10.60931 + 255. RY (25) C 7 0.00000 3.27262 + 256. RY (26) C 7 0.00000 10.88544 + 257. RY ( 1) C 8 0.00234 1.60479 + 258. RY ( 2) C 8 0.00095 1.38426 + 259. RY ( 3) C 8 0.00088 1.14905 + 260. RY ( 4) C 8 0.00048 1.92513 + 261. RY ( 5) C 8 0.00035 1.80516 + 262. RY ( 6) C 8 0.00023 2.29453 + 263. RY ( 7) C 8 0.00020 1.93014 + 264. RY ( 8) C 8 0.00007 1.72990 + 265. RY ( 9) C 8 0.00006 2.07591 + 266. RY (10) C 8 0.00003 2.50393 + 267. RY (11) C 8 0.00002 2.37426 + 268. RY (12) C 8 0.00001 2.22561 + 269. RY (13) C 8 0.00001 3.71839 + 270. RY (14) C 8 0.00000 2.58952 + 271. RY (15) C 8 0.00000 5.90329 + 272. RY (16) C 8 0.00000 3.25908 + 273. RY (17) C 8 0.00000 2.38916 + 274. RY (18) C 8 0.00000 7.33490 + 275. RY (19) C 8 0.00000 3.16003 + 276. RY (20) C 8 0.00000 3.02865 + 277. RY (21) C 8 0.00000 3.59077 + 278. RY (22) C 8 0.00000 5.04349 + 279. RY (23) C 8 0.00000 6.97258 + 280. RY (24) C 8 0.00000 3.18551 + 281. RY (25) C 8 0.00000 3.24320 + 282. RY (26) C 8 0.00000 8.73208 + 283. RY ( 1) C 9 0.00235 1.79223 + 284. RY ( 2) C 9 0.00172 0.58069 + 285. RY ( 3) C 9 0.00103 1.43552 + 286. RY ( 4) C 9 0.00044 2.05476 + 287. RY ( 5) C 9 0.00023 2.67081 + 288. RY ( 6) C 9 0.00016 2.01476 + 289. RY ( 7) C 9 0.00008 3.12685 + 290. RY ( 8) C 9 0.00003 2.73376 + 291. RY ( 9) C 9 0.00002 1.76259 + 292. RY (10) C 9 0.00001 2.83531 + 293. RY (11) C 9 0.00001 2.55102 + 294. RY (12) C 9 0.00000 2.88275 + 295. RY (13) C 9 0.00000 2.76365 + 296. RY (14) C 9 0.00000 7.19762 + 297. RY (15) C 9 0.00000 2.76714 + 298. RY (16) C 9 0.00000 2.87127 + 299. RY (17) C 9 0.00000 2.61672 + 300. RY (18) C 9 0.00000 1.85249 + 301. RY (19) C 9 0.00000 2.59574 + 302. RY (20) C 9 0.00000 2.90869 + 303. RY (21) C 9 0.00000 3.28092 + 304. RY (22) C 9 0.00000 13.26937 + 305. RY (23) C 9 0.00000 2.81920 + 306. RY (24) C 9 0.00000 3.33215 + 307. RY (25) C 9 0.00000 5.93820 + 308. RY (26) C 9 0.00000 3.27720 + 309. RY ( 1) C 10 0.00334 1.82341 + 310. RY ( 2) C 10 0.00138 1.31271 + 311. RY ( 3) C 10 0.00108 0.87044 + 312. RY ( 4) C 10 0.00052 1.68489 + 313. RY ( 5) C 10 0.00025 2.66363 + 314. RY ( 6) C 10 0.00014 2.69582 + 315. RY ( 7) C 10 0.00012 1.80758 + 316. RY ( 8) C 10 0.00007 2.01173 + 317. RY ( 9) C 10 0.00003 3.34422 + 318. RY (10) C 10 0.00002 2.88192 + 319. RY (11) C 10 0.00001 2.85603 + 320. RY (12) C 10 0.00001 2.13614 + 321. RY (13) C 10 0.00001 2.53126 + 322. RY (14) C 10 0.00001 1.62729 + 323. RY (15) C 10 0.00000 2.04202 + 324. RY (16) C 10 0.00000 5.75064 + 325. RY (17) C 10 0.00000 2.65162 + 326. RY (18) C 10 0.00000 3.21238 + 327. RY (19) C 10 0.00000 7.03549 + 328. RY (20) C 10 0.00000 3.52752 + 329. RY (21) C 10 0.00000 2.11893 + 330. RY (22) C 10 0.00000 10.74137 + 331. RY (23) C 10 0.00000 3.38231 + 332. RY (24) C 10 0.00000 3.38314 + 333. RY (25) C 10 0.00000 3.17434 + 334. RY (26) C 10 0.00000 7.24947 + 335. RY ( 1) H 11 0.00056 0.62052 + 336. RY ( 2) H 11 0.00012 2.20820 + 337. RY ( 3) H 11 0.00010 2.13769 + 338. RY ( 4) H 11 0.00007 2.54742 + 339. RY ( 5) H 11 0.00001 3.02626 + 340. RY ( 1) H 12 0.00046 0.73073 + 341. RY ( 2) H 12 0.00012 2.21987 + 342. RY ( 3) H 12 0.00010 2.02596 + 343. RY ( 4) H 12 0.00005 2.58378 + 344. RY ( 5) H 12 0.00001 3.04957 + 345. RY ( 1) H 13 0.00081 0.67026 + 346. RY ( 2) H 13 0.00012 2.22424 + 347. RY ( 3) H 13 0.00010 2.17602 + 348. RY ( 4) H 13 0.00007 2.50190 + 349. RY ( 5) H 13 0.00001 3.06111 + 350. RY ( 1) H 14 0.00052 1.03885 + 351. RY ( 2) H 14 0.00015 2.41706 + 352. RY ( 3) H 14 0.00006 2.30119 + 353. RY ( 4) H 14 0.00001 2.38464 + 354. RY ( 5) H 14 0.00001 2.31212 + 355. RY ( 1) H 15 0.00052 1.03884 + 356. RY ( 2) H 15 0.00015 2.41706 + 357. RY ( 3) H 15 0.00006 2.30119 + 358. RY ( 4) H 15 0.00001 2.38465 + 359. RY ( 5) H 15 0.00001 2.31212 + 360. RY ( 1) H 16 0.00018 1.36587 + 361. RY ( 2) H 16 0.00013 2.21470 + 362. RY ( 3) H 16 0.00010 1.38935 + 363. RY ( 4) H 16 0.00006 2.43519 + 364. RY ( 5) H 16 0.00001 3.00097 + 365. RY ( 1) H 17 0.00030 0.95617 + 366. RY ( 2) H 17 0.00012 1.76000 + 367. RY ( 3) H 17 0.00012 2.22187 + 368. RY ( 4) H 17 0.00007 2.51919 + 369. RY ( 5) H 17 0.00001 3.03906 + ------------------------------- + Total Lewis 94.40436 ( 98.3379%) + Valence non-Lewis 1.49884 ( 1.5613%) + Rydberg non-Lewis 0.09679 ( 0.1008%) + ------------------------------- + Total unit 1 96.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 END + BOND S 1 2 D 2 3 S 2 7 S 3 4 S 3 11 D 4 5 S 4 12 S 5 6 S 5 10 D 6 7 S 6 8 + S 7 13 S 8 9 S 8 14 S 8 15 D 9 10 S 9 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.42396 1. CR ( 1)Br 1 + 2. 2.00000 -71.68348 2. CR ( 2)Br 1 + 3. 2.00000 -41.75886 4. CR ( 4)Br 1 + 4. 2.00000 -41.75214 6. CR ( 6)Br 1 + 5. 2.00000 -21.33396 7. CR ( 7)Br 1 + 6. 2.00000 -41.75200 8. CR ( 8)Br 1 + 7. 2.00000 -21.33379 9. CR ( 9)Br 1 + 8. 2.00000 -21.34116 5. CR ( 5)Br 1 + 9. 2.00000 -2.72775 12. CR (12)Br 1 + 10. 1.99999 -2.73632 11. CR (11)Br 1 + 11. 1.99999 -2.73063 14. CR (14)Br 1 + 12. 1.99999 -2.73657 10. CR (10)Br 1 + 13. 1.99999 -10.34414 15. CR ( 1) C 2 + 14. 1.99999 -10.29816 16. CR ( 1) C 3 + 15. 1.99999 -10.29593 22. CR ( 1) C 9 + 16. 1.99999 -14.50537 3. CR ( 3)Br 1 + 17. 1.99999 -2.73672 13. CR (13)Br 1 + 18. 1.99999 -10.29736 17. CR ( 1) C 4 + 19. 1.99999 -10.30019 20. CR ( 1) C 7 + 20. 1.99999 -10.30183 21. CR ( 1) C 8 + 21. 1.99999 -10.29376 23. CR ( 1) C 10 + 22. 1.99999 -10.29908 18. CR ( 1) C 5 + 23. 1.99999 -10.30212 19. CR ( 1) C 6 + 24. 1.99182 -0.74990 24. LP ( 1)Br 1 + 25. 1.98645 -0.70716 45. BD ( 1) C 9- C 10 + 26. 1.98494 -0.58702 47. BD ( 1) C 9- H 16 + 27. 1.98410 -0.71161 28. BD ( 1) C 2- C 3 + 28. 1.98382 -0.58457 48. BD ( 1) C 10- H 17 + 29. 1.98371 -0.63384 27. BD ( 1)Br 1- C 2 + 30. 1.98195 -0.70954 30. BD ( 1) C 2- C 7 + 31. 1.98172 -0.69104 33. BD ( 1) C 4- C 5 + 32. 1.98091 -0.62569 42. BD ( 1) C 8- C 9 + 33. 1.97951 -0.57491 35. BD ( 1) C 4- H 12 + 34. 1.97898 -0.57697 41. BD ( 1) C 7- H 13 + 35. 1.97891 -0.57405 32. BD ( 1) C 3- H 11 + 36. 1.97874 -0.62833 40. BD ( 1) C 6- C 8 + 37. 1.97665 -0.64339 37. BD ( 1) C 5- C 10 + 38. 1.97480 -0.69518 38. BD ( 1) C 6- C 7 + 39. 1.97471 -0.68656 31. BD ( 1) C 3- C 4 + 40. 1.97303 -0.36496 25. LP ( 2)Br 1 + 41. 1.97136 -0.66610 36. BD ( 1) C 5- C 6 + 42. 1.95859 -0.56316 43. BD ( 1) C 8- H 14 + 43. 1.95859 -0.56316 44. BD ( 1) C 8- H 15 + 44. 1.94480 -0.36237 26. LP ( 3)Br 1 + 45. 1.91234 -0.34931 46. BD ( 2) C 9- C 10 + 46. 1.69133 -0.32921 29. BD ( 2) C 2- C 3 + 47. 1.65899 -0.31375 39. BD ( 2) C 6- C 7 + 48. 1.63377 -0.30776 34. BD ( 2) C 4- C 5 + 49. 0.39758 0.05736 51. BD*( 2) C 2- C 3 + 50. 0.37263 0.07773 56. BD*( 2) C 4- C 5 + 51. 0.32444 0.08364 61. BD*( 2) C 6- C 7 + 52. 0.08936 0.10657 68. BD*( 2) C 9- C 10 + 53. 0.02938 0.17362 49. BD*( 1)Br 1- C 2 + 54. 0.02726 0.60809 58. BD*( 1) C 5- C 6 + 55. 0.02674 0.60758 50. BD*( 1) C 2- C 3 + 56. 0.02575 0.60673 52. BD*( 1) C 2- C 7 + 57. 0.02024 0.53013 59. BD*( 1) C 5- C 10 + 58. 0.02020 0.64421 60. BD*( 1) C 6- C 7 + 59. 0.01884 0.63857 55. BD*( 1) C 4- C 5 + 60. 0.01723 0.46410 62. BD*( 1) C 6- C 8 + 61. 0.01508 0.47638 63. BD*( 1) C 7- H 13 + 62. 0.01468 0.42863 65. BD*( 1) C 8- H 14 + 63. 0.01468 0.42863 66. BD*( 1) C 8- H 15 + 64. 0.01404 0.49223 70. BD*( 1) C 10- H 17 + 65. 0.01329 0.62919 53. BD*( 1) C 3- C 4 + 66. 0.01327 0.48633 57. BD*( 1) C 4- H 12 + 67. 0.01309 0.49125 69. BD*( 1) C 9- H 16 + 68. 0.01297 0.48254 54. BD*( 1) C 3- H 11 + 69. 0.01083 0.45791 64. BD*( 1) C 8- C 9 + 70. 0.00726 0.68481 67. BD*( 1) C 9- C 10 + 71. 0.00514 1.42239 101. RY ( 1) C 2 + 72. 0.00464 1.46946 127. RY ( 1) C 3 + 73. 0.00464 1.41757 231. RY ( 1) C 7 + 74. 0.00457 1.13904 102. RY ( 2) C 2 + 75. 0.00422 1.67679 179. RY ( 1) C 5 + 76. 0.00417 1.66816 180. RY ( 2) C 5 + 77. 0.00412 1.85683 205. RY ( 1) C 6 + 78. 0.00382 1.71702 153. RY ( 1) C 4 + 79. 0.00343 0.75275 71. RY ( 1)Br 1 + 80. 0.00334 1.82341 309. RY ( 1) C 10 + 81. 0.00290 1.44617 206. RY ( 2) C 6 + 82. 0.00264 0.99405 103. RY ( 3) C 2 + 83. 0.00235 1.79223 283. RY ( 1) C 9 + 84. 0.00235 1.33713 232. RY ( 2) C 7 + 85. 0.00234 1.60479 257. RY ( 1) C 8 + 86. 0.00198 1.24591 128. RY ( 2) C 3 + 87. 0.00184 0.73824 207. RY ( 3) C 6 + 88. 0.00172 0.58069 284. RY ( 2) C 9 + 89. 0.00161 1.47107 154. RY ( 2) C 4 + 90. 0.00156 0.72560 129. RY ( 3) C 3 + 91. 0.00138 1.31271 310. RY ( 2) C 10 + 92. 0.00125 0.81254 181. RY ( 3) C 5 + 93. 0.00124 0.74444 233. RY ( 3) C 7 + 94. 0.00118 1.01748 72. RY ( 2)Br 1 + 95. 0.00115 0.59144 155. RY ( 3) C 4 + 96. 0.00108 0.87044 311. RY ( 3) C 10 + 97. 0.00103 1.43552 285. RY ( 3) C 9 + 98. 0.00095 1.38426 258. RY ( 2) C 8 + 99. 0.00093 1.84819 234. RY ( 4) C 7 + 100. 0.00088 1.14905 259. RY ( 3) C 8 + 101. 0.00081 0.67026 345. RY ( 1) H 13 + 102. 0.00077 1.66407 130. RY ( 4) C 3 + 103. 0.00071 1.74977 208. RY ( 4) C 6 + 104. 0.00067 1.71692 156. RY ( 4) C 4 + 105. 0.00066 1.31132 182. RY ( 4) C 5 + 106. 0.00061 2.16198 183. RY ( 5) C 5 + 107. 0.00061 0.99030 104. RY ( 4) C 2 + 108. 0.00056 0.62052 335. RY ( 1) H 11 + 109. 0.00054 1.68163 105. RY ( 5) C 2 + 110. 0.00052 1.68489 312. RY ( 4) C 10 + 111. 0.00052 1.03885 350. RY ( 1) H 14 + 112. 0.00052 1.03884 355. RY ( 1) H 15 + 113. 0.00050 2.77915 106. RY ( 6) C 2 + 114. 0.00050 2.08827 209. RY ( 5) C 6 + 115. 0.00048 1.92513 260. RY ( 4) C 8 + 116. 0.00046 0.73073 340. RY ( 1) H 12 + 117. 0.00044 2.05476 286. RY ( 4) C 9 + 118. 0.00037 2.56636 131. RY ( 5) C 3 + 119. 0.00037 3.45031 210. RY ( 6) C 6 + 120. 0.00037 3.01861 157. RY ( 5) C 4 + 121. 0.00035 3.79880 184. RY ( 6) C 5 + 122. 0.00035 1.80516 261. RY ( 5) C 8 + 123. 0.00034 2.54125 235. RY ( 5) C 7 + 124. 0.00034 0.89087 107. RY ( 7) C 2 + 125. 0.00034 3.48249 211. RY ( 7) C 6 + 126. 0.00033 1.92790 236. RY ( 6) C 7 + 127. 0.00033 1.87079 132. RY ( 6) C 3 + 128. 0.00030 3.10170 185. RY ( 7) C 5 + 129. 0.00030 0.95617 365. RY ( 1) H 17 + 130. 0.00029 2.75975 186. RY ( 8) C 5 + 131. 0.00028 2.87697 212. RY ( 8) C 6 + 132. 0.00026 3.61965 108. RY ( 8) C 2 + 133. 0.00026 3.28862 158. RY ( 6) C 4 + 134. 0.00025 2.66363 313. RY ( 5) C 10 + 135. 0.00023 2.29453 262. RY ( 6) C 8 + 136. 0.00023 2.49267 237. RY ( 7) C 7 + 137. 0.00023 3.14042 109. RY ( 9) C 2 + 138. 0.00023 2.67081 287. RY ( 5) C 9 + 139. 0.00022 0.85747 73. RY ( 3)Br 1 + 140. 0.00020 1.93014 263. RY ( 7) C 8 + 141. 0.00018 1.36587 360. RY ( 1) H 16 + 142. 0.00017 0.99118 74. RY ( 4)Br 1 + 143. 0.00016 2.01476 288. RY ( 6) C 9 + 144. 0.00016 2.46360 133. RY ( 7) C 3 + 145. 0.00016 2.43402 213. RY ( 9) C 6 + 146. 0.00015 2.41706 351. RY ( 2) H 14 + 147. 0.00015 2.41706 356. RY ( 2) H 15 + 148. 0.00014 2.69582 314. RY ( 6) C 10 + 149. 0.00013 3.70515 187. RY ( 9) C 5 + 150. 0.00013 1.77515 238. RY ( 8) C 7 + 151. 0.00013 1.55817 159. RY ( 7) C 4 + 152. 0.00013 2.21470 361. RY ( 2) H 16 + 153. 0.00012 1.80513 134. RY ( 8) C 3 + 154. 0.00012 2.22424 346. RY ( 2) H 13 + 155. 0.00012 1.76000 366. RY ( 2) H 17 + 156. 0.00012 2.21987 341. RY ( 2) H 12 + 157. 0.00012 0.51889 75. RY ( 5)Br 1 + 158. 0.00012 2.92287 214. RY (10) C 6 + 159. 0.00012 2.22187 367. RY ( 3) H 17 + 160. 0.00012 1.80758 315. RY ( 7) C 10 + 161. 0.00012 2.20820 336. RY ( 2) H 11 + 162. 0.00011 2.50677 160. RY ( 8) C 4 + 163. 0.00010 2.02596 342. RY ( 3) H 12 + 164. 0.00010 2.17602 347. RY ( 3) H 13 + 165. 0.00010 1.38935 362. RY ( 3) H 16 + 166. 0.00010 2.10858 239. RY ( 9) C 7 + 167. 0.00010 2.13769 337. RY ( 3) H 11 + 168. 0.00008 2.97832 215. RY (11) C 6 + 169. 0.00008 2.22433 110. RY (10) C 2 + 170. 0.00008 3.12685 289. RY ( 7) C 9 + 171. 0.00007 2.56221 188. RY (10) C 5 + 172. 0.00007 2.01173 316. RY ( 8) C 10 + 173. 0.00007 2.54742 338. RY ( 4) H 11 + 174. 0.00007 2.93433 135. RY ( 9) C 3 + 175. 0.00007 2.50190 348. RY ( 4) H 13 + 176. 0.00007 1.72990 264. RY ( 8) C 8 + 177. 0.00007 2.51919 368. RY ( 4) H 17 + 178. 0.00006 2.30119 352. RY ( 3) H 14 + 179. 0.00006 2.30119 357. RY ( 3) H 15 + 180. 0.00006 2.43519 363. RY ( 4) H 16 + 181. 0.00006 2.82041 189. RY (11) C 5 + 182. 0.00006 2.90541 216. RY (12) C 6 + 183. 0.00006 2.07591 265. RY ( 9) C 8 + 184. 0.00005 2.58378 343. RY ( 4) H 12 + 185. 0.00005 2.33820 161. RY ( 9) C 4 + 186. 0.00005 2.61512 136. RY (10) C 3 + 187. 0.00005 3.34105 240. RY (10) C 7 + 188. 0.00004 1.72868 241. RY (11) C 7 + 189. 0.00004 2.29754 190. RY (12) C 5 + 190. 0.00004 3.51063 217. RY (13) C 6 + 191. 0.00003 1.24124 76. RY ( 6)Br 1 + 192. 0.00003 2.73376 290. RY ( 8) C 9 + 193. 0.00003 2.78451 111. RY (11) C 2 + 194. 0.00003 2.92909 191. RY (13) C 5 + 195. 0.00003 3.34422 317. RY ( 9) C 10 + 196. 0.00003 2.50393 266. RY (10) C 8 + 197. 0.00002 2.45697 162. RY (10) C 4 + 198. 0.00002 3.68239 242. RY (12) C 7 + 199. 0.00002 2.37426 267. RY (11) C 8 + 200. 0.00002 2.73701 163. RY (11) C 4 + 201. 0.00002 1.16536 77. RY ( 7)Br 1 + 202. 0.00002 2.84079 218. RY (14) C 6 + 203. 0.00002 1.76259 291. RY ( 9) C 9 + 204. 0.00002 2.88192 318. RY (10) C 10 + 205. 0.00001 3.44477 192. RY (14) C 5 + 206. 0.00001 2.94374 243. RY (13) C 7 + 207. 0.00001 2.38464 353. RY ( 4) H 14 + 208. 0.00001 2.38465 358. RY ( 4) H 15 + 209. 0.00001 2.64306 112. RY (12) C 2 + 210. 0.00001 3.31634 137. RY (11) C 3 + 211. 0.00001 2.48164 164. RY (12) C 4 + 212. 0.00001 2.83904 219. RY (15) C 6 + 213. 0.00001 2.76523 244. RY (14) C 7 + 214. 0.00001 2.85603 319. RY (11) C 10 + 215. 0.00001 1.48443 78. RY ( 8)Br 1 + 216. 0.00001 2.92079 113. RY (13) C 2 + 217. 0.00001 3.06286 193. RY (15) C 5 + 218. 0.00001 2.22561 268. RY (12) C 8 + 219. 0.00001 3.00097 364. RY ( 5) H 16 + 220. 0.00001 2.54113 165. RY (13) C 4 + 221. 0.00001 3.71839 269. RY (13) C 8 + 222. 0.00001 2.13614 320. RY (12) C 10 + 223. 0.00001 3.02626 339. RY ( 5) H 11 + 224. 0.00001 1.43427 79. RY ( 9)Br 1 + 225. 0.00000 3.35884 80. RY (10)Br 1 + 226. 0.00000 1.11156 81. RY (11)Br 1 + 227. 0.00001 2.91689 114. RY (14) C 2 + 228. 0.00001 2.52593 138. RY (12) C 3 + 229. 0.00001 3.26040 166. RY (14) C 4 + 230. 0.00001 2.15912 220. RY (16) C 6 + 231. 0.00001 3.48826 221. RY (17) C 6 + 232. 0.00000 2.45275 115. RY (15) C 2 + 233. 0.00000 2.13148 82. RY (12)Br 1 + 234. 0.00000 2.84717 116. RY (16) C 2 + 235. 0.00000 4.04237 139. RY (13) C 3 + 236. 0.00000 3.48123 140. RY (14) C 3 + 237. 0.00001 2.71201 194. RY (16) C 5 + 238. 0.00001 3.25492 245. RY (15) C 7 + 239. 0.00001 2.83531 292. RY (10) C 9 + 240. 0.00001 2.53126 321. RY (13) C 10 + 241. 0.00001 3.06111 349. RY ( 5) H 13 + 242. 0.00001 2.31212 354. RY ( 5) H 14 + 243. 0.00001 2.31212 359. RY ( 5) H 15 + 244. 0.00001 3.03906 369. RY ( 5) H 17 + 245. 0.00000 2.17260 167. RY (15) C 4 + 246. 0.00000 3.84028 222. RY (18) C 6 + 247. 0.00000 3.31981 246. RY (16) C 7 + 248. 0.00001 2.55102 293. RY (11) C 9 + 249. 0.00001 1.62729 322. RY (14) C 10 + 250. 0.00001 3.04957 344. RY ( 5) H 12 + 251. 0.00000 2.66170 83. RY (13)Br 1 + 252. 0.00000 2.91563 84. RY (14)Br 1 + 253. 0.00000 2.25981 85. RY (15)Br 1 + 254. 0.00000 2.97797 86. RY (16)Br 1 + 255. 0.00000 2.34965 87. RY (17)Br 1 + 256. 0.00000 1.68940 88. RY (18)Br 1 + 257. 0.00000 1.83044 89. RY (19)Br 1 + 258. 0.00000 1.91012 117. RY (17) C 2 + 259. 0.00000 2.64438 90. RY (20)Br 1 + 260. 0.00000 1.36994 91. RY (21)Br 1 + 261. 0.00000 3.98838 92. RY (22)Br 1 + 262. 0.00000 2.24261 93. RY (23)Br 1 + 263. 0.00000 5.17602 94. RY (24)Br 1 + 264. 0.00000 1.70350 95. RY (25)Br 1 + 265. 0.00000 3.93108 96. RY (26)Br 1 + 266. 0.00000 2.92783 97. RY (27)Br 1 + 267. 0.00000 2.41515 98. RY (28)Br 1 + 268. 0.00000 1.63326 99. RY (29)Br 1 + 269. 0.00000 2.24218 100. RY (30)Br 1 + 270. 0.00000 5.24809 118. RY (18) C 2 + 271. 0.00000 4.00235 119. RY (19) C 2 + 272. 0.00000 4.69866 168. RY (16) C 4 + 273. 0.00000 4.62890 195. RY (17) C 5 + 274. 0.00000 2.83243 247. RY (17) C 7 + 275. 0.00000 3.66956 248. RY (18) C 7 + 276. 0.00000 2.58952 270. RY (14) C 8 + 277. 0.00000 2.88275 294. RY (12) C 9 + 278. 0.00000 2.76365 295. RY (13) C 9 + 279. 0.00000 2.04202 323. RY (15) C 10 + 280. 0.00000 3.33223 120. RY (20) C 2 + 281. 0.00000 3.14211 121. RY (21) C 2 + 282. 0.00000 3.32413 122. RY (22) C 2 + 283. 0.00000 3.51073 123. RY (23) C 2 + 284. 0.00000 2.92935 124. RY (24) C 2 + 285. 0.00000 3.01270 125. RY (25) C 2 + 286. 0.00000 16.55260 126. RY (26) C 2 + 287. 0.00000 2.10940 141. RY (15) C 3 + 288. 0.00000 3.16227 142. RY (16) C 3 + 289. 0.00000 9.91091 143. RY (17) C 3 + 290. 0.00000 2.18772 144. RY (18) C 3 + 291. 0.00000 3.12869 145. RY (19) C 3 + 292. 0.00000 4.13246 146. RY (20) C 3 + 293. 0.00000 3.07182 147. RY (21) C 3 + 294. 0.00000 7.04813 148. RY (22) C 3 + 295. 0.00000 6.79998 149. RY (23) C 3 + 296. 0.00000 4.96192 150. RY (24) C 3 + 297. 0.00000 2.47653 151. RY (25) C 3 + 298. 0.00000 3.05142 152. RY (26) C 3 + 299. 0.00000 4.83937 169. RY (17) C 4 + 300. 0.00000 3.04775 170. RY (18) C 4 + 301. 0.00000 14.93649 171. RY (19) C 4 + 302. 0.00000 1.93612 172. RY (20) C 4 + 303. 0.00000 3.06204 173. RY (21) C 4 + 304. 0.00000 5.73607 174. RY (22) C 4 + 305. 0.00000 3.65466 175. RY (23) C 4 + 306. 0.00000 3.01797 176. RY (24) C 4 + 307. 0.00000 3.42601 177. RY (25) C 4 + 308. 0.00000 1.71133 196. RY (18) C 5 + 309. 0.00000 3.16875 178. RY (26) C 4 + 310. 0.00000 10.84972 197. RY (19) C 5 + 311. 0.00000 10.52824 198. RY (20) C 5 + 312. 0.00000 3.42545 199. RY (21) C 5 + 313. 0.00000 4.21082 200. RY (22) C 5 + 314. 0.00000 3.74941 223. RY (19) C 6 + 315. 0.00000 5.33552 201. RY (23) C 5 + 316. 0.00000 3.34162 202. RY (24) C 5 + 317. 0.00000 3.16052 203. RY (25) C 5 + 318. 0.00000 1.80965 204. RY (26) C 5 + 319. 0.00000 1.82148 224. RY (20) C 6 + 320. 0.00000 9.43434 225. RY (21) C 6 + 321. 0.00000 13.36732 226. RY (22) C 6 + 322. 0.00000 3.33705 227. RY (23) C 6 + 323. 0.00000 3.75093 228. RY (24) C 6 + 324. 0.00000 3.10571 229. RY (25) C 6 + 325. 0.00000 3.46541 230. RY (26) C 6 + 326. 0.00000 3.33483 249. RY (19) C 7 + 327. 0.00000 1.59745 250. RY (20) C 7 + 328. 0.00000 4.93912 251. RY (21) C 7 + 329. 0.00000 3.06893 252. RY (22) C 7 + 330. 0.00000 3.76284 253. RY (23) C 7 + 331. 0.00000 10.60931 254. RY (24) C 7 + 332. 0.00000 3.27262 255. RY (25) C 7 + 333. 0.00000 10.88544 256. RY (26) C 7 + 334. 0.00000 5.90329 271. RY (15) C 8 + 335. 0.00000 3.25908 272. RY (16) C 8 + 336. 0.00000 2.38916 273. RY (17) C 8 + 337. 0.00000 7.33490 274. RY (18) C 8 + 338. 0.00000 3.16003 275. RY (19) C 8 + 339. 0.00000 3.02865 276. RY (20) C 8 + 340. 0.00000 3.59077 277. RY (21) C 8 + 341. 0.00000 5.04349 278. RY (22) C 8 + 342. 0.00000 6.97258 279. RY (23) C 8 + 343. 0.00000 3.18551 280. RY (24) C 8 + 344. 0.00000 3.24320 281. RY (25) C 8 + 345. 0.00000 8.73208 282. RY (26) C 8 + 346. 0.00000 7.19762 296. RY (14) C 9 + 347. 0.00000 2.76714 297. RY (15) C 9 + 348. 0.00000 2.87127 298. RY (16) C 9 + 349. 0.00000 2.61672 299. RY (17) C 9 + 350. 0.00000 1.85249 300. RY (18) C 9 + 351. 0.00000 2.59574 301. RY (19) C 9 + 352. 0.00000 2.90869 302. RY (20) C 9 + 353. 0.00000 3.28092 303. RY (21) C 9 + 354. 0.00000 13.26937 304. RY (22) C 9 + 355. 0.00000 2.81920 305. RY (23) C 9 + 356. 0.00000 3.33215 306. RY (24) C 9 + 357. 0.00000 5.93820 307. RY (25) C 9 + 358. 0.00000 3.27720 308. RY (26) C 9 + 359. 0.00000 5.75064 324. RY (16) C 10 + 360. 0.00000 2.65162 325. RY (17) C 10 + 361. 0.00000 3.21238 326. RY (18) C 10 + 362. 0.00000 7.03549 327. RY (19) C 10 + 363. 0.00000 3.52752 328. RY (20) C 10 + 364. 0.00000 2.11893 329. RY (21) C 10 + 365. 0.00000 10.74137 330. RY (22) C 10 + 366. 0.00000 3.38231 331. RY (23) C 10 + 367. 0.00000 3.38314 332. RY (24) C 10 + 368. 0.00000 3.17434 333. RY (25) C 10 + 369. 0.00000 7.24947 334. RY (26) C 10 + + NBO analysis completed in 4.32 CPU seconds (5 wall seconds) + Maximum scratch memory used by NBO was 1827497 words (13.94 MB) + Maximum scratch memory used by G16NBO was 215164 words (1.64 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2177970.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2177970.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr37_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 369 NBsUse= 369 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 369 LenBuf= 2048 NRI=1 N= 369 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 136161 LenBuf= 2048 NRI=1 N= 369 369 + Store file 10524 Len= 136161. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -2921.37733617 dipole= -0.960807087025 -0.093528484585 0.000003115077 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C9H7Br1\RPATON\23-Sep-2024\0\\# po + p=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr37_wb97xd_popncre + ated by GaussianPrep\\0,1\Br,0,-2.650448,-0.217866,0.\C,0,-0.790863,0. + 159546,0.000001\C,0,-0.370512,1.482045,0.\C,0,0.986053,1.774538,0.\C,0 + ,1.899229,0.732122,0.000001\C,0,1.457173,-0.595565,0.000001\C,0,0.1105 + 02,-0.896716,0.000001\C,0,2.651992,-1.506694,-0.000003\C,0,3.801117,-0 + .53759,0.000004\C,0,3.362063,0.724202,-0.000002\H,0,-1.10177,2.278609, + -0.000001\H,0,1.315643,2.806098,-0.000001\H,0,-0.24205,-1.919872,0.\H, + 0,2.669656,-2.159459,-0.878009\H,0,2.669656,-2.159467,0.877998\H,0,4.8 + 35907,-0.848559,0.000006\H,0,3.978116,1.612604,-0.000003\\Version=ES64 + L-G16RevC.01\State=1-A\HF=-2921.3773362\RMSD=2.286e-09\Dipole=0.960807 + 1,-0.0935285,-0.0000031\Quadrupole=0.8728358,3.76999,-4.6428258,-1.355 + 434,-0.000007,0.0000008\PG=C01 [X(C9H7Br1)]\\@ + The archive entry for this job was punched. + + + OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE + Job cpu time: 0 days 0 hours 42 minutes 50.7 seconds. + Elapsed time: 0 days 0 hours 1 minutes 48.5 seconds. + File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 03:43:17 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr39_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr39_wb97xd_popn.log new file mode 100644 index 0000000..ea4ffd5 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr39_wb97xd_popn.log @@ -0,0 +1,6060 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr39_wb97xd_popn.com + Output=arbr39_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2183373.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2183374. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr39_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr39_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 1.72094 -2.19294 0.00013 + C 1.61133 -0.99325 0.00101 + C 0.35136 -0.21803 0.00047 + C -0.94866 -0.70405 0.00028 + C -1.97127 0.22202 0.00003 + Br -3.77218 -0.36649 -0.00015 + C -1.70798 1.59153 -0.00005 + C -0.40287 2.05396 0.00007 + C 0.63805 1.13641 0.00029 + C 2.12215 1.39311 0.00019 + C 2.76888 -0.00365 0.00018 + C 3.86798 -0.2447 1.07021 + C 4.94084 0.02843 -0.00078 + C 3.86704 -0.24516 -1.07071 + H -1.13724 -1.76939 0.00042 + H -2.53261 2.29163 -0.00026 + H -0.20973 3.11982 -0.00009 + H 2.41261 1.97619 0.8773 + H 2.41244 1.97606 -0.87706 + H 3.841 0.39638 1.95122 + H 3.86561 -1.29024 1.37933 + H 5.82507 -0.6067 -0.00103 + H 5.25669 1.0724 -0.00115 + H 3.8393 0.39554 -1.95198 + H 3.86442 -1.29084 -1.37937 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 1.720941 -2.192944 0.000132 + 2 6 0 1.611331 -0.993249 0.001006 + 3 6 0 0.351364 -0.218033 0.000468 + 4 6 0 -0.948663 -0.704047 0.000275 + 5 6 0 -1.971272 0.222022 0.000026 + 6 35 0 -3.772177 -0.366488 -0.000154 + 7 6 0 -1.707982 1.591534 -0.000054 + 8 6 0 -0.402866 2.053964 0.000067 + 9 6 0 0.638049 1.136408 0.000292 + 10 6 0 2.122149 1.393110 0.000193 + 11 6 0 2.768880 -0.003648 0.000180 + 12 6 0 3.867979 -0.244700 1.070207 + 13 6 0 4.940841 0.028426 -0.000781 + 14 6 0 3.867042 -0.245160 -1.070709 + 15 1 0 -1.137236 -1.769394 0.000418 + 16 1 0 -2.532610 2.291633 -0.000259 + 17 1 0 -0.209725 3.119816 -0.000093 + 18 1 0 2.412607 1.976191 0.877301 + 19 1 0 2.412443 1.976061 -0.877057 + 20 1 0 3.840998 0.396383 1.951219 + 21 1 0 3.865614 -1.290240 1.379328 + 22 1 0 5.825074 -0.606700 -0.001027 + 23 1 0 5.256690 1.072396 -0.001147 + 24 1 0 3.839300 0.395537 -1.951978 + 25 1 0 3.864416 -1.290836 -1.379372 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.204692 0.000000 + 3 C 2.403334 1.479350 0.000000 + 4 C 3.056730 2.576278 1.387905 0.000000 + 5 C 4.411859 3.783111 2.363956 1.379613 0.000000 + 6 Br 5.788807 5.419870 4.126213 2.843621 1.894625 + 7 C 5.106837 4.207011 2.741430 2.417904 1.394591 + 8 C 4.748345 3.652738 2.393916 2.811498 2.411620 + 9 C 3.501034 2.341520 1.384449 2.430006 2.764897 + 10 C 3.608428 2.440419 2.394047 3.718596 4.257645 + 11 C 2.427178 1.522902 2.427003 3.782947 4.745521 + 12 C 3.090386 2.606909 3.675817 4.955380 5.954827 + 13 C 3.911808 3.482737 4.596090 5.934878 6.914824 + 14 C 3.089711 2.606999 3.675343 4.954654 5.954044 + 15 H 2.889389 2.856050 2.150035 1.081908 2.159017 + 16 H 6.180949 5.287977 3.823052 3.388656 2.144386 + 17 H 5.652689 4.498172 3.384680 3.894606 3.391203 + 18 H 4.316192 3.198048 3.135630 4.387595 4.802615 + 19 H 4.316044 3.198371 3.135625 4.387451 4.802383 + 20 H 3.873757 3.271975 4.044809 5.287531 6.133518 + 21 H 2.704936 2.658903 3.924390 5.042090 6.185358 + 22 H 4.400009 4.231436 5.487492 6.774437 7.840267 + 23 H 4.812896 4.189933 5.072222 6.454623 7.277814 + 24 H 3.872778 3.272112 4.044034 5.286300 6.132143 + 25 H 2.703944 2.659021 3.923825 5.041178 6.184394 + 6 7 8 9 10 + 6 Br 0.000000 + 7 C 2.845128 0.000000 + 8 C 4.148595 1.384619 0.000000 + 9 C 4.659269 2.389770 1.387593 0.000000 + 10 C 6.151363 3.835267 2.610063 1.506137 0.000000 + 11 C 6.551113 4.752568 3.780706 2.416644 1.539219 + 12 C 7.715730 5.967290 4.966807 3.672142 2.622074 + 13 C 8.721963 6.830092 5.714719 4.443157 3.131675 + 14 C 7.714822 5.966627 4.966351 3.671807 2.622101 + 15 H 2.985140 3.409045 3.893246 3.405190 4.541478 + 16 H 2.932939 1.081735 2.142964 3.374555 4.740688 + 17 H 4.984514 2.140192 1.083210 2.156995 2.901577 + 18 H 6.671553 4.230481 2.949996 2.150218 1.092551 + 19 H 6.671283 4.230236 2.949810 2.150170 1.092552 + 20 H 7.896218 6.002252 4.956304 3.822648 2.784674 + 21 H 7.816146 6.424351 5.595175 4.267029 3.484545 + 22 H 9.600257 7.847239 6.772472 5.472080 4.208431 + 23 H 9.142802 6.983993 5.744045 4.619085 3.150906 + 24 H 7.894611 6.001063 4.955485 3.822075 2.784732 + 25 H 7.814999 6.423566 5.594661 4.266665 3.484575 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.552766 0.000000 + 13 C 2.172198 1.540340 0.000000 + 14 C 1.552769 2.140916 1.540337 0.000000 + 15 H 4.286677 5.340535 6.338389 5.339794 0.000000 + 16 H 5.777033 6.967526 7.808622 6.966831 4.294067 + 17 H 4.316030 5.393809 6.007081 5.393451 4.976409 + 18 H 2.194546 2.662269 3.310103 3.293103 5.234474 + 19 H 2.194502 3.292750 3.309673 2.662176 5.234369 + 20 H 2.261861 1.089907 2.270540 3.089386 5.768798 + 21 H 2.181787 1.090282 2.190820 2.663621 5.211477 + 22 H 3.115124 2.260267 1.088693 2.260270 7.058727 + 23 H 2.710548 2.193413 1.090703 2.193408 6.997004 + 24 H 2.261873 3.089390 2.270536 1.089907 5.767555 + 25 H 2.181792 2.663616 2.190812 1.090283 5.210505 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.466107 0.000000 + 18 H 5.032374 2.992378 0.000000 + 19 H 5.032088 2.992157 1.754358 0.000000 + 20 H 6.929871 5.256716 2.385245 3.540522 0.000000 + 21 H 7.461256 6.161151 3.610101 4.227494 1.781113 + 22 H 8.845972 7.092653 4.368949 4.368539 2.958716 + 23 H 7.884144 5.837262 3.110840 3.110236 2.504578 + 24 H 6.928609 5.256059 3.541008 2.385253 3.903197 + 25 H 7.460427 6.160754 4.227740 3.610147 3.733643 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 2.492407 0.000000 + 23 H 3.069667 1.772688 0.000000 + 24 H 3.733649 2.958714 2.504571 0.000000 + 25 H 2.758700 2.492400 3.069657 1.781113 0.000000 + Stoichiometry C12H11BrO + Framework group C1[X(C12H11BrO)] + Deg. of freedom 69 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -1.720941 -2.192944 -0.000132 + 2 6 0 -1.611331 -0.993249 -0.001006 + 3 6 0 -0.351364 -0.218033 -0.000468 + 4 6 0 0.948663 -0.704047 -0.000275 + 5 6 0 1.971272 0.222022 -0.000026 + 6 35 0 3.772177 -0.366488 0.000154 + 7 6 0 1.707982 1.591534 0.000054 + 8 6 0 0.402866 2.053964 -0.000067 + 9 6 0 -0.638049 1.136408 -0.000292 + 10 6 0 -2.122149 1.393110 -0.000193 + 11 6 0 -2.768880 -0.003648 -0.000180 + 12 6 0 -3.867979 -0.244700 -1.070207 + 13 6 0 -4.940841 0.028426 0.000781 + 14 6 0 -3.867042 -0.245160 1.070709 + 15 1 0 1.137236 -1.769394 -0.000418 + 16 1 0 2.532610 2.291633 0.000259 + 17 1 0 0.209725 3.119816 0.000093 + 18 1 0 -2.412607 1.976191 -0.877301 + 19 1 0 -2.412443 1.976061 0.877057 + 20 1 0 -3.840998 0.396383 -1.951219 + 21 1 0 -3.865614 -1.290240 -1.379328 + 22 1 0 -5.825074 -0.606700 0.001027 + 23 1 0 -5.256690 1.072396 0.001147 + 24 1 0 -3.839300 0.395537 1.951978 + 25 1 0 -3.864416 -1.290836 1.379372 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.6890298 0.2228875 0.2033308 + Standard basis: def2TZVP (5D, 7F) + There are 589 symmetry adapted cartesian basis functions of A symmetry. + There are 517 symmetry adapted basis functions of A symmetry. + 517 basis functions, 865 primitive gaussians, 589 cartesian basis functions + 63 alpha electrons 63 beta electrons + nuclear repulsion energy 1115.8831907815 Hartrees. + NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1115.8650507607 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 20706 NPrTT= 67180 LenC2= 19152 LenP2D= 45818. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 517 RedAO= T EigKep= 6.06D-06 NBF= 517 + NBsUse= 517 1.00D-06 EigRej= -1.00D+00 NBFU= 517 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3113.34379355 A.U. after 19 cycles + NFock= 19 Conv=0.97D-08 -V/T= 2.0020 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13405 -62.68246 -56.47364 -56.47006 -56.46998 + Alpha occ. eigenvalues -- -19.24133 -10.37330 -10.35752 -10.31837 -10.31796 + Alpha occ. eigenvalues -- -10.31463 -10.31132 -10.30824 -10.30471 -10.30456 + Alpha occ. eigenvalues -- -10.29094 -10.29094 -10.28733 -8.82363 -6.64527 + Alpha occ. eigenvalues -- -6.63377 -6.63350 -2.74920 -2.74579 -2.74560 + Alpha occ. eigenvalues -- -2.73629 -2.73629 -1.15114 -1.00671 -0.97368 + Alpha occ. eigenvalues -- -0.93257 -0.88787 -0.86934 -0.80387 -0.78420 + Alpha occ. eigenvalues -- -0.76875 -0.73248 -0.69927 -0.66617 -0.62848 + Alpha occ. eigenvalues -- -0.59399 -0.58791 -0.58324 -0.55738 -0.55565 + Alpha occ. eigenvalues -- -0.54528 -0.53340 -0.50803 -0.49992 -0.48652 + Alpha occ. eigenvalues -- -0.48475 -0.46693 -0.46627 -0.44225 -0.43417 + Alpha occ. eigenvalues -- -0.42023 -0.40375 -0.40210 -0.39084 -0.37890 + Alpha occ. eigenvalues -- -0.35621 -0.33424 -0.32650 + Alpha virt. eigenvalues -- -0.00600 0.03438 0.06922 0.09653 0.10248 + Alpha virt. eigenvalues -- 0.12311 0.13647 0.14057 0.14903 0.14957 + Alpha virt. eigenvalues -- 0.16264 0.17075 0.18225 0.18896 0.19731 + Alpha virt. eigenvalues -- 0.20866 0.21122 0.22259 0.23117 0.23318 + Alpha virt. eigenvalues -- 0.24658 0.25070 0.25359 0.26074 0.26919 + Alpha virt. eigenvalues -- 0.27302 0.27369 0.28571 0.29041 0.29578 + Alpha virt. eigenvalues -- 0.30295 0.30985 0.31141 0.32860 0.33121 + Alpha virt. eigenvalues -- 0.33557 0.34473 0.35280 0.35633 0.36306 + Alpha virt. eigenvalues -- 0.37120 0.38168 0.38340 0.39767 0.39952 + Alpha virt. eigenvalues -- 0.41331 0.41920 0.42299 0.42612 0.43373 + Alpha virt. eigenvalues -- 0.44200 0.44251 0.45082 0.45620 0.45724 + Alpha virt. eigenvalues -- 0.47721 0.47983 0.48498 0.48804 0.50078 + Alpha virt. eigenvalues -- 0.50616 0.50769 0.51342 0.51617 0.52094 + Alpha virt. eigenvalues -- 0.52981 0.53100 0.53277 0.54946 0.55652 + Alpha virt. eigenvalues -- 0.56430 0.56721 0.57122 0.57841 0.58414 + Alpha virt. eigenvalues -- 0.59092 0.60811 0.62239 0.62400 0.63682 + Alpha virt. eigenvalues -- 0.64919 0.65187 0.65438 0.67846 0.69159 + Alpha virt. eigenvalues -- 0.69306 0.71527 0.72501 0.74168 0.74433 + Alpha virt. eigenvalues -- 0.74754 0.75818 0.76414 0.78047 0.78554 + Alpha virt. eigenvalues -- 0.79373 0.80213 0.83235 0.84861 0.84961 + Alpha virt. eigenvalues -- 0.85316 0.87603 0.88743 0.89234 0.90240 + Alpha virt. eigenvalues -- 0.90958 0.93306 0.94227 0.96180 0.97854 + Alpha virt. eigenvalues -- 0.98119 0.99985 1.01000 1.01337 1.01764 + Alpha virt. eigenvalues -- 1.01935 1.03916 1.05225 1.05649 1.06471 + Alpha virt. eigenvalues -- 1.07458 1.07716 1.09867 1.10046 1.11550 + Alpha virt. eigenvalues -- 1.12721 1.14284 1.15886 1.16041 1.16737 + Alpha virt. eigenvalues -- 1.19126 1.19162 1.20727 1.21775 1.21831 + Alpha virt. eigenvalues -- 1.23430 1.26325 1.26652 1.26900 1.27682 + Alpha virt. eigenvalues -- 1.28115 1.28710 1.30277 1.30758 1.33988 + Alpha virt. eigenvalues -- 1.34577 1.34626 1.37176 1.37775 1.39341 + Alpha virt. eigenvalues -- 1.40268 1.43111 1.43632 1.43715 1.45355 + Alpha virt. eigenvalues -- 1.45685 1.46359 1.46641 1.49784 1.51185 + Alpha virt. eigenvalues -- 1.51653 1.51924 1.54684 1.54959 1.57107 + Alpha virt. eigenvalues -- 1.57368 1.58856 1.60186 1.61640 1.62856 + Alpha virt. eigenvalues -- 1.62869 1.63522 1.64026 1.65777 1.66043 + Alpha virt. eigenvalues -- 1.68492 1.68664 1.69208 1.70289 1.71000 + Alpha virt. eigenvalues -- 1.72482 1.72771 1.73619 1.75323 1.75849 + Alpha virt. eigenvalues -- 1.77228 1.78369 1.79693 1.80400 1.80427 + Alpha virt. eigenvalues -- 1.82102 1.83674 1.83730 1.85468 1.87192 + Alpha virt. eigenvalues -- 1.87873 1.88461 1.88767 1.89843 1.92288 + Alpha virt. eigenvalues -- 1.94733 1.95509 1.96555 1.97206 1.99125 + Alpha virt. eigenvalues -- 1.99725 1.99921 2.02468 2.04254 2.04849 + Alpha virt. eigenvalues -- 2.07074 2.09061 2.11147 2.12112 2.14860 + Alpha virt. eigenvalues -- 2.14969 2.16279 2.20826 2.21882 2.22771 + Alpha virt. eigenvalues -- 2.23149 2.24533 2.25519 2.27743 2.28826 + Alpha virt. eigenvalues -- 2.29543 2.29708 2.35850 2.37533 2.37687 + Alpha virt. eigenvalues -- 2.39445 2.40951 2.41870 2.43406 2.45172 + Alpha virt. eigenvalues -- 2.45307 2.48946 2.50265 2.50297 2.50559 + Alpha virt. eigenvalues -- 2.54040 2.56727 2.57265 2.57714 2.58700 + Alpha virt. eigenvalues -- 2.60670 2.61923 2.63401 2.64779 2.66761 + Alpha virt. eigenvalues -- 2.67149 2.67637 2.69374 2.70377 2.71080 + Alpha virt. eigenvalues -- 2.71150 2.71869 2.73565 2.74505 2.74980 + Alpha virt. eigenvalues -- 2.76657 2.78271 2.78703 2.79734 2.81260 + Alpha virt. eigenvalues -- 2.81499 2.83064 2.84884 2.85131 2.87271 + Alpha virt. eigenvalues -- 2.87284 2.88227 2.88710 2.91042 2.92434 + Alpha virt. eigenvalues -- 2.92715 2.94150 2.95041 2.96219 2.97907 + Alpha virt. eigenvalues -- 2.98389 3.00830 3.01351 3.03259 3.03550 + Alpha virt. eigenvalues -- 3.04002 3.07324 3.08095 3.08426 3.09003 + Alpha virt. eigenvalues -- 3.09981 3.10324 3.12982 3.13006 3.15390 + Alpha virt. eigenvalues -- 3.15906 3.16756 3.19599 3.22224 3.22808 + Alpha virt. eigenvalues -- 3.22953 3.23936 3.24573 3.25654 3.26007 + Alpha virt. eigenvalues -- 3.27804 3.29049 3.29461 3.30826 3.33131 + Alpha virt. eigenvalues -- 3.33691 3.33961 3.34924 3.35884 3.37296 + Alpha virt. eigenvalues -- 3.38697 3.39323 3.41130 3.41344 3.42165 + Alpha virt. eigenvalues -- 3.43927 3.45571 3.45795 3.46356 3.46685 + Alpha virt. eigenvalues -- 3.50083 3.50903 3.51410 3.52148 3.53326 + Alpha virt. eigenvalues -- 3.54086 3.54762 3.56211 3.57495 3.58535 + Alpha virt. eigenvalues -- 3.61556 3.62324 3.64134 3.64820 3.65191 + Alpha virt. eigenvalues -- 3.66008 3.66462 3.71143 3.71173 3.72138 + Alpha virt. eigenvalues -- 3.75383 3.76853 3.77389 3.79745 3.82657 + Alpha virt. eigenvalues -- 3.84236 3.84748 3.86346 3.87509 3.89306 + Alpha virt. eigenvalues -- 3.90927 3.93047 3.93190 3.94365 3.97379 + Alpha virt. eigenvalues -- 3.98056 3.99259 4.05758 4.09240 4.09363 + Alpha virt. eigenvalues -- 4.10188 4.10338 4.12658 4.14209 4.14788 + Alpha virt. eigenvalues -- 4.15646 4.16605 4.19529 4.20288 4.21221 + Alpha virt. eigenvalues -- 4.22505 4.25763 4.25898 4.26826 4.28984 + Alpha virt. eigenvalues -- 4.30658 4.31399 4.31905 4.32966 4.34630 + Alpha virt. eigenvalues -- 4.36903 4.39251 4.39945 4.41739 4.42818 + Alpha virt. eigenvalues -- 4.43756 4.45072 4.46607 4.51910 4.52262 + Alpha virt. eigenvalues -- 4.54795 4.57068 4.58743 4.59157 4.62432 + Alpha virt. eigenvalues -- 4.63704 4.68293 4.69531 4.72087 4.76467 + Alpha virt. eigenvalues -- 4.79578 4.80322 4.82963 4.83406 4.86500 + Alpha virt. eigenvalues -- 4.91449 4.94338 4.95348 4.99919 5.02313 + Alpha virt. eigenvalues -- 5.04774 5.09367 5.14474 5.17221 5.24673 + Alpha virt. eigenvalues -- 5.25974 5.29740 5.29974 5.36271 5.39816 + Alpha virt. eigenvalues -- 5.42789 5.52414 5.58809 5.65386 5.73450 + Alpha virt. eigenvalues -- 5.81816 5.93673 6.28897 6.49507 6.58821 + Alpha virt. eigenvalues -- 6.72036 6.85643 6.92505 7.19192 7.23257 + Alpha virt. eigenvalues -- 7.85865 22.21484 22.50580 22.61202 22.68114 + Alpha virt. eigenvalues -- 22.70536 22.78766 22.84888 22.90628 23.05412 + Alpha virt. eigenvalues -- 23.10490 23.58682 23.74526 44.13371 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 7.821506 0.693844 -0.175426 0.046983 0.002273 0.000031 + 2 C 0.693844 5.071735 -0.087692 -0.038867 0.004395 -0.001087 + 3 C -0.175426 -0.087692 5.908852 0.140444 0.047308 0.016001 + 4 C 0.046983 -0.038867 0.140444 5.509396 0.319408 -0.089700 + 5 C 0.002273 0.004395 0.047308 0.319408 4.932697 0.373425 + 6 Br 0.000031 -0.001087 0.016001 -0.089700 0.373425 34.833731 + 7 C 0.000314 0.001202 -0.119297 0.057333 0.321020 -0.084165 + 8 C -0.000028 0.010372 0.011339 -0.096148 0.097134 0.019752 + 9 C 0.001677 -0.013539 0.461147 -0.097935 -0.097776 -0.002727 + 10 C 0.008388 -0.076654 -0.077797 -0.002521 -0.003361 -0.000013 + 11 C -0.102874 0.296137 -0.167645 0.064673 -0.002398 0.000016 + 12 C 0.001355 -0.019726 0.027292 -0.002433 0.000159 -0.000000 + 13 C -0.003200 0.012922 -0.008279 0.000551 -0.000023 0.000000 + 14 C 0.001356 -0.019904 0.027320 -0.002428 0.000160 -0.000000 + 15 H 0.009975 0.001954 -0.062013 0.449520 -0.062116 -0.003904 + 16 H -0.000001 0.000148 -0.004733 0.017999 -0.070454 -0.003273 + 17 H 0.000006 0.000718 0.017729 -0.003648 0.009939 -0.000245 + 18 H -0.000203 0.003897 -0.000674 0.000653 0.000075 -0.000000 + 19 H -0.000202 0.004016 -0.000778 0.000650 0.000076 -0.000000 + 20 H 0.000371 -0.001635 0.003138 0.000056 -0.000003 0.000000 + 21 H 0.011945 -0.013212 0.002654 -0.000634 -0.000017 -0.000000 + 22 H 0.000212 0.000227 0.000328 -0.000006 0.000000 -0.000000 + 23 H -0.000023 -0.000982 -0.000390 -0.000004 0.000001 0.000000 + 24 H 0.000372 -0.001584 0.003132 0.000055 -0.000003 0.000000 + 25 H 0.011968 -0.013249 0.002639 -0.000634 -0.000017 -0.000000 + 7 8 9 10 11 12 + 1 O 0.000314 -0.000028 0.001677 0.008388 -0.102874 0.001355 + 2 C 0.001202 0.010372 -0.013539 -0.076654 0.296137 -0.019726 + 3 C -0.119297 0.011339 0.461147 -0.077797 -0.167645 0.027292 + 4 C 0.057333 -0.096148 -0.097935 -0.002521 0.064673 -0.002433 + 5 C 0.321020 0.097134 -0.097776 -0.003361 -0.002398 0.000159 + 6 Br -0.084165 0.019752 -0.002727 -0.000013 0.000016 -0.000000 + 7 C 5.114814 0.339464 0.053801 0.009228 0.001516 0.000002 + 8 C 0.339464 5.214075 0.335611 -0.090780 -0.001687 -0.000223 + 9 C 0.053801 0.335611 5.185411 0.373072 -0.091221 -0.011744 + 10 C 0.009228 -0.090780 0.373072 5.050801 0.283411 0.009531 + 11 C 0.001516 -0.001687 -0.091221 0.283411 5.219236 0.243783 + 12 C 0.000002 -0.000223 -0.011744 0.009531 0.243783 5.005950 + 13 C 0.000007 -0.000100 0.002590 0.000589 -0.096521 0.325624 + 14 C 0.000002 -0.000221 -0.011791 0.009520 0.244033 -0.088740 + 15 H 0.015278 -0.004512 0.009886 -0.000937 0.002741 -0.000124 + 16 H 0.458593 -0.066914 0.014944 -0.000077 0.000023 -0.000001 + 17 H -0.060512 0.461658 -0.068816 -0.008490 0.000433 -0.000082 + 18 H -0.000366 0.001176 -0.016702 0.363802 -0.014936 -0.004961 + 19 H -0.000363 0.001196 -0.016717 0.364005 -0.015120 -0.000951 + 20 H -0.000002 -0.000205 -0.003590 -0.004238 -0.044468 0.416266 + 21 H 0.000003 0.000078 0.001158 0.005437 -0.016500 0.388724 + 22 H 0.000000 -0.000003 -0.000116 -0.000319 0.003942 -0.019154 + 23 H -0.000002 0.000046 0.001709 -0.002860 0.012014 -0.031163 + 24 H -0.000002 -0.000205 -0.003589 -0.004206 -0.044562 0.019157 + 25 H 0.000003 0.000078 0.001161 0.005434 -0.016394 -0.003319 + 13 14 15 16 17 18 + 1 O -0.003200 0.001356 0.009975 -0.000001 0.000006 -0.000203 + 2 C 0.012922 -0.019904 0.001954 0.000148 0.000718 0.003897 + 3 C -0.008279 0.027320 -0.062013 -0.004733 0.017729 -0.000674 + 4 C 0.000551 -0.002428 0.449520 0.017999 -0.003648 0.000653 + 5 C -0.000023 0.000160 -0.062116 -0.070454 0.009939 0.000075 + 6 Br 0.000000 -0.000000 -0.003904 -0.003273 -0.000245 -0.000000 + 7 C 0.000007 0.000002 0.015278 0.458593 -0.060512 -0.000366 + 8 C -0.000100 -0.000221 -0.004512 -0.066914 0.461658 0.001176 + 9 C 0.002590 -0.011791 0.009886 0.014944 -0.068816 -0.016702 + 10 C 0.000589 0.009520 -0.000937 -0.000077 -0.008490 0.363802 + 11 C -0.096521 0.244033 0.002741 0.000023 0.000433 -0.014936 + 12 C 0.325624 -0.088740 -0.000124 -0.000001 -0.000082 -0.004961 + 13 C 4.901477 0.325712 0.000016 0.000000 0.000008 -0.000439 + 14 C 0.325712 5.005753 -0.000124 -0.000001 -0.000082 -0.000951 + 15 H 0.000016 -0.000124 0.487167 0.000107 0.000040 0.000035 + 16 H 0.000000 -0.000001 0.000107 0.518606 -0.007058 -0.000010 + 17 H 0.000008 -0.000082 0.000040 -0.007058 0.536200 0.001502 + 18 H -0.000439 -0.000951 0.000035 -0.000010 0.001502 0.572474 + 19 H -0.000451 -0.004939 0.000035 -0.000010 0.001498 -0.024472 + 20 H -0.038008 0.019145 -0.000000 -0.000000 -0.000001 0.001760 + 21 H -0.020082 -0.003310 -0.000029 0.000000 -0.000002 0.000386 + 22 H 0.402166 -0.019164 -0.000000 -0.000000 -0.000000 -0.000046 + 23 H 0.404793 -0.031161 -0.000000 -0.000000 0.000003 -0.000057 + 24 H -0.038044 0.416313 -0.000000 -0.000000 -0.000001 0.000301 + 25 H -0.020076 0.388664 -0.000029 0.000000 -0.000002 -0.000428 + 19 20 21 22 23 24 + 1 O -0.000202 0.000371 0.011945 0.000212 -0.000023 0.000372 + 2 C 0.004016 -0.001635 -0.013212 0.000227 -0.000982 -0.001584 + 3 C -0.000778 0.003138 0.002654 0.000328 -0.000390 0.003132 + 4 C 0.000650 0.000056 -0.000634 -0.000006 -0.000004 0.000055 + 5 C 0.000076 -0.000003 -0.000017 0.000000 0.000001 -0.000003 + 6 Br -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 7 C -0.000363 -0.000002 0.000003 0.000000 -0.000002 -0.000002 + 8 C 0.001196 -0.000205 0.000078 -0.000003 0.000046 -0.000205 + 9 C -0.016717 -0.003590 0.001158 -0.000116 0.001709 -0.003589 + 10 C 0.364005 -0.004238 0.005437 -0.000319 -0.002860 -0.004206 + 11 C -0.015120 -0.044468 -0.016500 0.003942 0.012014 -0.044562 + 12 C -0.000951 0.416266 0.388724 -0.019154 -0.031163 0.019157 + 13 C -0.000451 -0.038008 -0.020082 0.402166 0.404793 -0.038044 + 14 C -0.004939 0.019145 -0.003310 -0.019164 -0.031161 0.416313 + 15 H 0.000035 -0.000000 -0.000029 -0.000000 -0.000000 -0.000000 + 16 H -0.000010 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 17 H 0.001498 -0.000001 -0.000002 -0.000000 0.000003 -0.000001 + 18 H -0.024472 0.001760 0.000386 -0.000046 -0.000057 0.000301 + 19 H 0.572406 0.000302 -0.000429 -0.000046 -0.000056 0.001749 + 20 H 0.000302 0.577915 -0.019990 0.002096 -0.007264 -0.000701 + 21 H -0.000429 -0.019990 0.544732 -0.007493 0.003966 -0.000686 + 22 H -0.000046 0.002096 -0.007493 0.568832 -0.023684 0.002097 + 23 H -0.000056 -0.007264 0.003966 -0.023684 0.584634 -0.007263 + 24 H 0.001749 -0.000701 -0.000686 0.002097 -0.007263 0.577897 + 25 H 0.000386 -0.000687 0.003089 -0.007493 0.003965 -0.019985 + 25 + 1 O 0.011968 + 2 C -0.013249 + 3 C 0.002639 + 4 C -0.000634 + 5 C -0.000017 + 6 Br -0.000000 + 7 C 0.000003 + 8 C 0.000078 + 9 C 0.001161 + 10 C 0.005434 + 11 C -0.016394 + 12 C -0.003319 + 13 C -0.020076 + 14 C 0.388664 + 15 H -0.000029 + 16 H 0.000000 + 17 H -0.000002 + 18 H -0.000428 + 19 H 0.000386 + 20 H -0.000687 + 21 H 0.003089 + 22 H -0.007493 + 23 H 0.003965 + 24 H -0.019985 + 25 H 0.544710 + Mulliken charges: + 1 + 1 O -0.330621 + 2 C 0.186564 + 3 C 0.035402 + 4 C -0.272762 + 5 C 0.128100 + 6 Br -0.057839 + 7 C -0.107871 + 8 C -0.230952 + 9 C -0.005902 + 10 C -0.210965 + 11 C 0.242368 + 12 C -0.255223 + 13 C -0.151232 + 14 C -0.255158 + 15 H 0.157035 + 16 H 0.142114 + 17 H 0.119205 + 18 H 0.118185 + 19 H 0.118218 + 20 H 0.099743 + 21 H 0.120211 + 22 H 0.097628 + 23 H 0.093779 + 24 H 0.099759 + 25 H 0.120216 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.330621 + 2 C 0.186564 + 3 C 0.035402 + 4 C -0.115727 + 5 C 0.128100 + 6 Br -0.057839 + 7 C 0.034243 + 8 C -0.111747 + 9 C -0.005902 + 10 C 0.025437 + 11 C 0.242368 + 12 C -0.035269 + 13 C 0.040174 + 14 C -0.035182 + Electronic spatial extent (au): = 4844.4690 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.5367 Y= 3.7402 Z= -0.0004 Tot= 4.0436 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -91.5890 YY= -94.5775 ZZ= -94.9609 + XY= -4.0948 XZ= 0.0005 YZ= 0.0017 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 2.1201 YY= -0.8684 ZZ= -1.2518 + XY= -4.0948 XZ= 0.0005 YZ= 0.0017 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 85.6809 YYY= 13.2445 ZZZ= 0.0068 XYY= 51.7070 + XXY= 2.0192 XXZ= 0.0057 XZZ= 30.6403 YZZ= -7.8943 + YYZ= 0.0040 XYZ= 0.0011 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4669.8547 YYYY= -765.2610 ZZZZ= -233.2438 XXXY= -30.3166 + XXXZ= 0.0101 YYYX= -58.3064 YYYZ= 0.0016 ZZZX= 0.0180 + ZZZY= 0.0009 XXYY= -907.8240 XXZZ= -840.0128 YYZZ= -168.3009 + XXYZ= -0.0009 YYXZ= 0.0062 ZZXY= -15.0005 + N-N= 1.115865050761D+03 E-N=-9.637404814718D+03 KE= 3.107140529235D+03 + There are a total of 575672 grid points. + ElSum from density= 126.0000185263 + ElSum from atomic densities= 126.0000565225 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 O 0.000000 4.127762 4.127762 0.001079 0.118947 0.000047 + 2 C 0.000000 2.924089 2.924089 -0.001964 0.028725 -0.000413 + 3 C 0.000000 3.011305 3.011305 -0.018780 -0.049775 0.000029 + 4 C 0.000000 3.013183 3.013183 -0.017313 -0.063917 0.000019 + 5 C 0.000000 2.998092 2.998092 0.053085 -0.011298 0.000012 + 6 Br 0.000000 17.518792 17.518792 -0.050741 0.006270 -0.000007 + 7 C 0.000000 3.016160 3.016160 0.029869 0.044614 0.000007 + 8 C 0.000000 3.018700 3.018700 -0.022766 0.062152 0.000002 + 9 C 0.000000 2.994075 2.994075 -0.055255 0.045677 0.000015 + 10 C 0.000000 3.025586 3.025586 -0.000654 -0.000278 -0.000003 + 11 C 0.000000 2.998255 2.998255 0.019353 0.011152 0.000024 + 12 C 0.000000 3.024974 3.024974 -0.012149 0.004154 -0.020316 + 13 C 0.000000 3.027134 3.027134 -0.021794 -0.011797 0.000011 + 14 C 0.000000 3.024962 3.024962 -0.012122 0.004160 0.020334 + 15 H 0.000000 0.471021 0.471021 0.021044 -0.156241 -0.000022 + 16 H 0.000000 0.474561 0.474561 0.106356 0.120326 0.000031 + 17 H 0.000000 0.474730 0.474730 -0.027210 0.158566 0.000025 + 18 H 0.000000 0.479502 0.479502 -0.038504 0.081275 -0.116234 + 19 H 0.000000 0.479500 0.479500 -0.038486 0.081261 0.116254 + 20 H 0.000000 0.484254 0.484254 -0.000742 0.081145 -0.116915 + 21 H 0.000000 0.480779 0.480779 -0.015893 -0.132853 -0.049298 + 22 H 0.000000 0.483285 0.483285 -0.115353 -0.089776 0.000029 + 23 H 0.000000 0.484281 0.484281 -0.043576 0.137442 0.000050 + 24 H 0.000000 0.484249 0.484249 -0.000643 0.081092 0.116959 + 25 H 0.000000 0.480777 0.480777 -0.015874 -0.132860 0.049263 + Tot 0.000000 63.000009 63.000009 -0.279032 0.418163 -0.000097 + + Dip from Atomic Chgs -0.325515 1.053320 -0.000066 + Total Dipole -0.604547 1.471483 -0.000163 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.255523 0.000000 0.001079 0.118947 0.000047 -0.303862 + 2 C 0.151823 0.000000 -0.001964 0.028725 -0.000413 0.185250 + 3 C -0.022609 0.000000 -0.018780 -0.049775 0.000029 -0.025206 + 4 C -0.026367 0.000000 -0.017313 -0.063917 0.000019 -0.076329 + 5 C 0.003815 0.000000 0.053085 -0.011298 0.000012 -0.017416 + 6 Br -0.037583 0.000000 -0.050741 0.006270 -0.000007 -0.022547 + 7 C -0.032321 0.000000 0.029869 0.044614 0.000007 -0.086181 + 8 C -0.037399 0.000000 -0.022766 0.062152 0.000002 -0.090578 + 9 C 0.011849 0.000000 -0.055255 0.045677 0.000015 0.001134 + 10 C -0.051172 0.000000 -0.000654 -0.000278 -0.000003 -0.148595 + 11 C 0.003489 0.000000 0.019353 0.011152 0.000024 -0.013825 + 12 C -0.049947 0.000000 -0.012149 0.004154 -0.020316 -0.153386 + 13 C -0.054267 0.000000 -0.021794 -0.011797 0.000011 -0.161664 + 14 C -0.049925 0.000000 -0.012122 0.004160 0.020334 -0.153362 + 15 H 0.057957 0.000000 0.021044 -0.156241 -0.000022 0.116879 + 16 H 0.050877 0.000000 0.106356 0.120326 0.000031 0.108122 + 17 H 0.050540 0.000000 -0.027210 0.158566 0.000025 0.107039 + 18 H 0.040995 0.000000 -0.038504 0.081275 -0.116234 0.097548 + 19 H 0.041001 0.000000 -0.038486 0.081261 0.116254 0.097555 + 20 H 0.031492 0.000000 -0.000742 0.081145 -0.116915 0.085979 + 21 H 0.038441 0.000000 -0.015893 -0.132853 -0.049298 0.096909 + 22 H 0.033431 0.000000 -0.115353 -0.089776 0.000029 0.087041 + 23 H 0.031439 0.000000 -0.043576 0.137442 0.000050 0.086569 + 24 H 0.031501 0.000000 -0.000643 0.081092 0.116959 0.085989 + 25 H 0.038446 0.000000 -0.015874 -0.132860 0.049263 0.096919 + Tot -0.000019 0.000000 -0.279032 0.418163 -0.000097 -0.000019 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.255523 -0.303862 + 2 C 0.151823 0.185250 + 3 C -0.022609 -0.025206 + 4 C 0.031590 0.040550 + 5 C 0.003815 -0.017416 + 6 Br -0.037583 -0.022547 + 7 C 0.018556 0.021941 + 8 C 0.013140 0.016461 + 9 C 0.011849 0.001134 + 10 C 0.030824 0.046508 + 11 C 0.003489 -0.013825 + 12 C 0.019986 0.029503 + 13 C 0.010602 0.011946 + 14 C 0.020022 0.029545 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.549567536450E-02 + EQQ+QD+DD= 0.549567536450E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 203 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 203 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 203 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 365 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 365 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 365 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 609 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 25 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 54 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 54 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 25 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 100 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 25 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 25 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 25 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 25 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 25 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 25 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 25 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 25 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 25 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 25 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 75 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 75 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 133903 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 133903 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 133903 length 133903 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 133903 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 267289 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 401709 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 517 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 267289 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 133903 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 133903 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 133903 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 133903 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2183374 + + Job title: arbr39_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99999 -19.24102 + 2 O 1 s Val( 2s) 1.68806 -0.73166 + 3 O 1 s Ryd( 3s) 0.00028 1.29931 + 4 O 1 s Ryd( 4s) 0.00002 7.14334 + 5 O 1 s Ryd( 5s) 0.00000 39.75438 + 6 O 1 px Val( 2p) 1.86132 -0.33801 + 7 O 1 px Ryd( 3p) 0.00326 0.82956 + 8 O 1 px Ryd( 4p) 0.00004 3.39801 + 9 O 1 py Val( 2p) 1.57543 -0.32524 + 10 O 1 py Ryd( 3p) 0.00066 0.66723 + 11 O 1 py Ryd( 4p) 0.00018 4.03749 + 12 O 1 pz Val( 2p) 1.38396 -0.28377 + 13 O 1 pz Ryd( 3p) 0.00085 0.73336 + 14 O 1 pz Ryd( 4p) 0.00000 3.03278 + 15 O 1 dxy Ryd( 3d) 0.00406 2.19117 + 16 O 1 dxy Ryd( 4d) 0.00005 6.89913 + 17 O 1 dxz Ryd( 3d) 0.00012 1.71260 + 18 O 1 dxz Ryd( 4d) 0.00000 6.41898 + 19 O 1 dyz Ryd( 3d) 0.00498 1.96053 + 20 O 1 dyz Ryd( 4d) 0.00001 6.66452 + 21 O 1 dx2y2 Ryd( 3d) 0.00682 2.25045 + 22 O 1 dx2y2 Ryd( 4d) 0.00000 6.82455 + 23 O 1 dz2 Ryd( 3d) 0.00221 1.92004 + 24 O 1 dz2 Ryd( 4d) 0.00000 6.67533 + 25 O 1 f(0) Ryd( 4f) 0.00004 5.55715 + 26 O 1 f(c1) Ryd( 4f) 0.00000 5.32529 + 27 O 1 f(s1) Ryd( 4f) 0.00003 5.99955 + 28 O 1 f(c2) Ryd( 4f) 0.00013 5.75039 + 29 O 1 f(s2) Ryd( 4f) 0.00001 5.57917 + 30 O 1 f(c3) Ryd( 4f) 0.00016 6.28200 + 31 O 1 f(s3) Ryd( 4f) 0.00010 6.18575 + + 32 C 2 s Cor( 1s) 1.99999 -10.37316 + 33 C 2 s Val( 2s) 0.87138 -0.11009 + 34 C 2 s Ryd( 3s) 0.00678 2.60103 + 35 C 2 s Ryd( 4s) 0.00019 5.15654 + 36 C 2 s Ryd( 5s) 0.00000 14.56569 + 37 C 2 px Val( 2p) 0.96757 -0.02215 + 38 C 2 px Ryd( 3p) 0.00276 1.52071 + 39 C 2 px Ryd( 4p) 0.00014 1.53279 + 40 C 2 py Val( 2p) 0.82167 0.05305 + 41 C 2 py Ryd( 3p) 0.01363 1.41158 + 42 C 2 py Ryd( 4p) 0.00030 1.66170 + 43 C 2 pz Val( 2p) 0.72205 -0.09257 + 44 C 2 pz Ryd( 4p) 0.00052 1.09043 + 45 C 2 pz Ryd( 3p) 0.00006 1.02057 + 46 C 2 dxy Ryd( 4d) 0.00203 4.06347 + 47 C 2 dxy Ryd( 3d) 0.00051 2.96144 + 48 C 2 dxz Ryd( 4d) 0.00038 2.97900 + 49 C 2 dxz Ryd( 3d) 0.00011 2.02137 + 50 C 2 dyz Ryd( 4d) 0.00130 3.23446 + 51 C 2 dyz Ryd( 3d) 0.00019 2.12814 + 52 C 2 dx2y2 Ryd( 4d) 0.00067 3.84205 + 53 C 2 dx2y2 Ryd( 3d) 0.00069 3.61866 + 54 C 2 dz2 Ryd( 4d) 0.00033 3.84853 + 55 C 2 dz2 Ryd( 3d) 0.00022 2.79297 + 56 C 2 f(0) Ryd( 4f) 0.00020 3.44590 + 57 C 2 f(c1) Ryd( 4f) 0.00017 3.37600 + 58 C 2 f(s1) Ryd( 4f) 0.00022 3.51963 + 59 C 2 f(c2) Ryd( 4f) 0.00004 3.46781 + 60 C 2 f(s2) Ryd( 4f) 0.00001 3.47199 + 61 C 2 f(c3) Ryd( 4f) 0.00014 4.18120 + 62 C 2 f(s3) Ryd( 4f) 0.00043 3.92095 + + 63 C 3 s Cor( 1s) 1.99999 -10.30443 + 64 C 3 s Val( 2s) 0.93748 -0.10847 + 65 C 3 s Ryd( 3s) 0.00130 1.87502 + 66 C 3 s Ryd( 4s) 0.00018 2.18782 + 67 C 3 s Ryd( 5s) 0.00000 20.54223 + 68 C 3 px Val( 2p) 1.08982 -0.03968 + 69 C 3 px Ryd( 3p) 0.00373 1.39731 + 70 C 3 px Ryd( 4p) 0.00049 2.44604 + 71 C 3 py Val( 2p) 1.07783 -0.04800 + 72 C 3 py Ryd( 3p) 0.00562 1.31659 + 73 C 3 py Ryd( 4p) 0.00023 2.07363 + 74 C 3 pz Val( 2p) 1.03513 -0.12942 + 75 C 3 pz Ryd( 3p) 0.00130 0.75856 + 76 C 3 pz Ryd( 4p) 0.00011 1.45474 + 77 C 3 dxy Ryd( 3d) 0.00096 3.19271 + 78 C 3 dxy Ryd( 4d) 0.00052 4.36148 + 79 C 3 dxz Ryd( 3d) 0.00034 1.90662 + 80 C 3 dxz Ryd( 4d) 0.00021 3.24127 + 81 C 3 dyz Ryd( 3d) 0.00037 1.88087 + 82 C 3 dyz Ryd( 4d) 0.00008 3.17804 + 83 C 3 dx2y2 Ryd( 3d) 0.00144 3.29719 + 84 C 3 dx2y2 Ryd( 4d) 0.00035 4.44750 + 85 C 3 dz2 Ryd( 3d) 0.00106 3.02698 + 86 C 3 dz2 Ryd( 4d) 0.00003 3.78940 + 87 C 3 f(0) Ryd( 4f) 0.00061 3.32149 + 88 C 3 f(c1) Ryd( 4f) 0.00058 3.48934 + 89 C 3 f(s1) Ryd( 4f) 0.00041 3.42493 + 90 C 3 f(c2) Ryd( 4f) 0.00004 3.36930 + 91 C 3 f(s2) Ryd( 4f) 0.00003 3.37803 + 92 C 3 f(c3) Ryd( 4f) 0.00021 3.99133 + 93 C 3 f(s3) Ryd( 4f) 0.00068 4.04200 + + 94 C 4 s Cor( 1s) 1.99999 -10.31450 + 95 C 4 s Val( 2s) 0.97289 -0.13636 + 96 C 4 s Ryd( 3s) 0.00111 1.72288 + 97 C 4 s Ryd( 4s) 0.00013 1.87260 + 98 C 4 s Ryd( 5s) 0.00000 20.67436 + 99 C 4 px Val( 2p) 1.04473 -0.03976 + 100 C 4 px Ryd( 3p) 0.00427 1.03828 + 101 C 4 px Ryd( 4p) 0.00034 1.89151 + 102 C 4 py Val( 2p) 1.19490 -0.08768 + 103 C 4 py Ryd( 3p) 0.00415 1.22148 + 104 C 4 py Ryd( 4p) 0.00023 1.99855 + 105 C 4 pz Val( 2p) 0.94507 -0.12357 + 106 C 4 pz Ryd( 3p) 0.00107 0.71814 + 107 C 4 pz Ryd( 4p) 0.00014 1.32480 + 108 C 4 dxy Ryd( 3d) 0.00219 2.41632 + 109 C 4 dxy Ryd( 4d) 0.00025 3.91244 + 110 C 4 dxz Ryd( 3d) 0.00010 1.71777 + 111 C 4 dxz Ryd( 4d) 0.00018 3.11650 + 112 C 4 dyz Ryd( 3d) 0.00055 1.53108 + 113 C 4 dyz Ryd( 4d) 0.00004 2.94927 + 114 C 4 dx2y2 Ryd( 3d) 0.00104 2.49286 + 115 C 4 dx2y2 Ryd( 4d) 0.00043 3.98781 + 116 C 4 dz2 Ryd( 3d) 0.00129 2.03401 + 117 C 4 dz2 Ryd( 4d) 0.00002 3.53417 + 118 C 4 f(0) Ryd( 4f) 0.00042 3.25602 + 119 C 4 f(c1) Ryd( 4f) 0.00036 3.48322 + 120 C 4 f(s1) Ryd( 4f) 0.00054 3.41526 + 121 C 4 f(c2) Ryd( 4f) 0.00002 3.32906 + 122 C 4 f(s2) Ryd( 4f) 0.00001 3.33457 + 123 C 4 f(c3) Ryd( 4f) 0.00028 3.86749 + 124 C 4 f(s3) Ryd( 4f) 0.00050 4.00874 + + 125 C 5 s Cor( 1s) 1.99999 -10.35739 + 126 C 5 s Val( 2s) 0.97992 -0.20520 + 127 C 5 s Ryd( 3s) 0.00095 2.13533 + 128 C 5 s Ryd( 4s) 0.00035 2.43467 + 129 C 5 s Ryd( 5s) 0.00000 17.21983 + 130 C 5 px Val( 2p) 0.96018 -0.11047 + 131 C 5 px Ryd( 3p) 0.00502 1.37193 + 132 C 5 px Ryd( 4p) 0.00092 2.15430 + 133 C 5 py Val( 2p) 1.05258 -0.06356 + 134 C 5 py Ryd( 3p) 0.00472 1.18781 + 135 C 5 py Ryd( 4p) 0.00019 2.08884 + 136 C 5 pz Val( 2p) 1.07702 -0.16431 + 137 C 5 pz Ryd( 3p) 0.00128 0.90043 + 138 C 5 pz Ryd( 4p) 0.00043 1.20721 + 139 C 5 dxy Ryd( 3d) 0.00173 2.23039 + 140 C 5 dxy Ryd( 4d) 0.00035 4.05598 + 141 C 5 dxz Ryd( 3d) 0.00147 1.34965 + 142 C 5 dxz Ryd( 4d) 0.00016 3.23886 + 143 C 5 dyz Ryd( 3d) 0.00034 1.55390 + 144 C 5 dyz Ryd( 4d) 0.00014 3.31970 + 145 C 5 dx2y2 Ryd( 3d) 0.00193 2.29610 + 146 C 5 dx2y2 Ryd( 4d) 0.00038 4.10019 + 147 C 5 dz2 Ryd( 3d) 0.00206 2.14468 + 148 C 5 dz2 Ryd( 4d) 0.00010 3.62993 + 149 C 5 f(0) Ryd( 4f) 0.00068 3.20531 + 150 C 5 f(c1) Ryd( 4f) 0.00058 3.22002 + 151 C 5 f(s1) Ryd( 4f) 0.00048 3.42444 + 152 C 5 f(c2) Ryd( 4f) 0.00003 3.26195 + 153 C 5 f(s2) Ryd( 4f) 0.00001 3.28761 + 154 C 5 f(c3) Ryd( 4f) 0.00037 3.80800 + 155 C 5 f(s3) Ryd( 4f) 0.00060 3.83198 + + 156 Br 6 s Cor( 1s) 2.00000 -468.50343 + 157 Br 6 s Cor( 2s) 2.00000 -71.61360 + 158 Br 6 s Cor( 3s) 1.99999 -14.52291 + 159 Br 6 s Val( 4s) 1.86030 -0.77173 + 160 Br 6 s Ryd( 5s) 0.00122 1.22593 + 161 Br 6 s Ryd( 6s) 0.00000 7.51034 + 162 Br 6 px Cor( 2p) 2.00000 -42.09645 + 163 Br 6 px Cor( 3p) 2.00000 -21.02094 + 164 Br 6 px Val( 4p) 1.23234 -0.26553 + 165 Br 6 px Ryd( 5p) 0.00220 0.60662 + 166 Br 6 px Ryd( 6p) 0.00003 1.67677 + 167 Br 6 py Cor( 2p) 2.00000 -42.09048 + 168 Br 6 py Cor( 3p) 2.00000 -21.01443 + 169 Br 6 py Val( 4p) 1.89268 -0.36142 + 170 Br 6 py Ryd( 5p) 0.00092 0.58494 + 171 Br 6 py Ryd( 6p) 0.00001 1.58505 + 172 Br 6 pz Cor( 2p) 2.00000 -42.08995 + 173 Br 6 pz Cor( 3p) 2.00000 -21.01384 + 174 Br 6 pz Val( 4p) 1.94170 -0.37031 + 175 Br 6 pz Ryd( 5p) 0.00134 0.54652 + 176 Br 6 pz Ryd( 6p) 0.00003 1.53611 + 177 Br 6 dxy Cor( 3d) 1.99999 -2.74567 + 178 Br 6 dxy Ryd( 4d) 0.00122 1.36036 + 179 Br 6 dxy Ryd( 5d) 0.00003 1.48935 + 180 Br 6 dxy Ryd( 6d) 0.00001 4.46103 + 181 Br 6 dxz Cor( 3d) 1.99999 -2.74488 + 182 Br 6 dxz Ryd( 4d) 0.00207 0.87037 + 183 Br 6 dxz Ryd( 5d) 0.00001 1.35085 + 184 Br 6 dxz Ryd( 6d) 0.00000 4.18545 + 185 Br 6 dyz Cor( 3d) 2.00000 -2.73720 + 186 Br 6 dyz Ryd( 4d) 0.00029 0.70016 + 187 Br 6 dyz Ryd( 5d) 0.00002 1.23800 + 188 Br 6 dyz Ryd( 6d) 0.00000 4.06652 + 189 Br 6 dx2y2 Cor( 3d) 1.99999 -2.74574 + 190 Br 6 dx2y2 Ryd( 5d) 0.00156 1.52935 + 191 Br 6 dx2y2 Ryd( 4d) 0.00003 1.45348 + 192 Br 6 dx2y2 Ryd( 6d) 0.00001 4.50673 + 193 Br 6 dz2 Cor( 3d) 1.99999 -2.73962 + 194 Br 6 dz2 Ryd( 4d) 0.00059 1.08513 + 195 Br 6 dz2 Ryd( 5d) 0.00003 1.33946 + 196 Br 6 dz2 Ryd( 6d) 0.00000 4.32276 + 197 Br 6 f(0) Ryd( 4f) 0.00008 1.78727 + 198 Br 6 f(c1) Ryd( 4f) 0.00006 2.05975 + 199 Br 6 f(s1) Ryd( 4f) 0.00002 1.71410 + 200 Br 6 f(c2) Ryd( 4f) 0.00007 1.85011 + 201 Br 6 f(s2) Ryd( 4f) 0.00004 1.79718 + 202 Br 6 f(c3) Ryd( 4f) 0.00012 2.23602 + 203 Br 6 f(s3) Ryd( 4f) 0.00012 2.20788 + + 204 C 7 s Cor( 1s) 1.99999 -10.31783 + 205 C 7 s Val( 2s) 0.98204 -0.15739 + 206 C 7 s Ryd( 3s) 0.00091 1.50169 + 207 C 7 s Ryd( 4s) 0.00007 2.06687 + 208 C 7 s Ryd( 5s) 0.00000 21.21658 + 209 C 7 px Val( 2p) 1.12488 -0.06698 + 210 C 7 px Ryd( 3p) 0.00503 1.17624 + 211 C 7 px Ryd( 4p) 0.00021 1.98703 + 212 C 7 py Val( 2p) 1.10586 -0.07137 + 213 C 7 py Ryd( 3p) 0.00297 1.04607 + 214 C 7 py Ryd( 4p) 0.00012 1.99781 + 215 C 7 pz Val( 2p) 0.96698 -0.13169 + 216 C 7 pz Ryd( 3p) 0.00116 0.71345 + 217 C 7 pz Ryd( 4p) 0.00015 1.31135 + 218 C 7 dxy Ryd( 3d) 0.00084 2.42959 + 219 C 7 dxy Ryd( 4d) 0.00043 3.88719 + 220 C 7 dxz Ryd( 3d) 0.00041 1.65746 + 221 C 7 dxz Ryd( 4d) 0.00009 2.90223 + 222 C 7 dyz Ryd( 3d) 0.00028 1.66522 + 223 C 7 dyz Ryd( 4d) 0.00009 2.93081 + 224 C 7 dx2y2 Ryd( 3d) 0.00225 2.37905 + 225 C 7 dx2y2 Ryd( 4d) 0.00013 3.72357 + 226 C 7 dz2 Ryd( 3d) 0.00117 2.06626 + 227 C 7 dz2 Ryd( 4d) 0.00002 3.42890 + 228 C 7 f(0) Ryd( 4f) 0.00044 3.22564 + 229 C 7 f(c1) Ryd( 4f) 0.00046 3.42837 + 230 C 7 f(s1) Ryd( 4f) 0.00046 3.38593 + 231 C 7 f(c2) Ryd( 4f) 0.00001 3.31980 + 232 C 7 f(s2) Ryd( 4f) 0.00003 3.28749 + 233 C 7 f(c3) Ryd( 4f) 0.00027 3.80754 + 234 C 7 f(s3) Ryd( 4f) 0.00051 3.94609 + + 235 C 8 s Cor( 1s) 1.99999 -10.31123 + 236 C 8 s Val( 2s) 0.96821 -0.13940 + 237 C 8 s Ryd( 3s) 0.00084 1.73920 + 238 C 8 s Ryd( 4s) 0.00003 2.30201 + 239 C 8 s Ryd( 5s) 0.00000 19.81434 + 240 C 8 px Val( 2p) 1.04779 -0.03914 + 241 C 8 px Ryd( 3p) 0.00284 1.13417 + 242 C 8 px Ryd( 4p) 0.00011 1.81619 + 243 C 8 py Val( 2p) 1.17083 -0.07661 + 244 C 8 py Ryd( 3p) 0.00400 1.28478 + 245 C 8 py Ryd( 4p) 0.00014 1.99903 + 246 C 8 pz Val( 2p) 1.00084 -0.13230 + 247 C 8 pz Ryd( 3p) 0.00102 0.78721 + 248 C 8 pz Ryd( 4p) 0.00021 1.24932 + 249 C 8 dxy Ryd( 3d) 0.00169 2.66587 + 250 C 8 dxy Ryd( 4d) 0.00022 3.78603 + 251 C 8 dxz Ryd( 3d) 0.00019 1.91542 + 252 C 8 dxz Ryd( 4d) 0.00011 2.95855 + 253 C 8 dyz Ryd( 3d) 0.00039 1.73601 + 254 C 8 dyz Ryd( 4d) 0.00003 2.82152 + 255 C 8 dx2y2 Ryd( 3d) 0.00064 2.71563 + 256 C 8 dx2y2 Ryd( 4d) 0.00045 3.96135 + 257 C 8 dz2 Ryd( 3d) 0.00105 2.23934 + 258 C 8 dz2 Ryd( 4d) 0.00002 3.41281 + 259 C 8 f(0) Ryd( 4f) 0.00042 3.26804 + 260 C 8 f(c1) Ryd( 4f) 0.00034 3.50500 + 261 C 8 f(s1) Ryd( 4f) 0.00047 3.42481 + 262 C 8 f(c2) Ryd( 4f) 0.00002 3.35125 + 263 C 8 f(s2) Ryd( 4f) 0.00001 3.35021 + 264 C 8 f(c3) Ryd( 4f) 0.00023 3.91111 + 265 C 8 f(s3) Ryd( 4f) 0.00043 4.01626 + + 266 C 9 s Cor( 1s) 1.99999 -10.31820 + 267 C 9 s Val( 2s) 0.91219 -0.10808 + 268 C 9 s Ryd( 4s) 0.00075 1.95672 + 269 C 9 s Ryd( 3s) 0.00009 1.57357 + 270 C 9 s Ryd( 5s) 0.00000 19.94695 + 271 C 9 px Val( 2p) 1.03558 -0.02841 + 272 C 9 px Ryd( 3p) 0.00378 1.49522 + 273 C 9 px Ryd( 4p) 0.00014 2.20360 + 274 C 9 py Val( 2p) 1.04894 -0.02664 + 275 C 9 py Ryd( 3p) 0.00262 1.22411 + 276 C 9 py Ryd( 4p) 0.00015 2.11062 + 277 C 9 pz Val( 2p) 0.94797 -0.11844 + 278 C 9 pz Ryd( 3p) 0.00133 0.80585 + 279 C 9 pz Ryd( 4p) 0.00010 1.40493 + 280 C 9 dxy Ryd( 3d) 0.00069 3.34077 + 281 C 9 dxy Ryd( 4d) 0.00053 4.20981 + 282 C 9 dxz Ryd( 3d) 0.00027 2.05819 + 283 C 9 dxz Ryd( 4d) 0.00021 3.07831 + 284 C 9 dyz Ryd( 3d) 0.00044 2.12360 + 285 C 9 dyz Ryd( 4d) 0.00013 3.03679 + 286 C 9 dx2y2 Ryd( 3d) 0.00085 3.28426 + 287 C 9 dx2y2 Ryd( 4d) 0.00056 4.29182 + 288 C 9 dz2 Ryd( 3d) 0.00094 3.35502 + 289 C 9 dz2 Ryd( 4d) 0.00006 3.62985 + 290 C 9 f(0) Ryd( 4f) 0.00044 3.34229 + 291 C 9 f(c1) Ryd( 4f) 0.00055 3.39072 + 292 C 9 f(s1) Ryd( 4f) 0.00039 3.46955 + 293 C 9 f(c2) Ryd( 4f) 0.00003 3.41364 + 294 C 9 f(s2) Ryd( 4f) 0.00004 3.37605 + 295 C 9 f(c3) Ryd( 4f) 0.00039 3.98605 + 296 C 9 f(s3) Ryd( 4f) 0.00038 4.00381 + + 297 C 10 s Cor( 1s) 1.99999 -10.30455 + 298 C 10 s Val( 2s) 1.04448 -0.21038 + 299 C 10 s Ryd( 4s) 0.00045 2.20984 + 300 C 10 s Ryd( 3s) 0.00004 2.05372 + 301 C 10 s Ryd( 5s) 0.00000 20.52750 + 302 C 10 px Val( 2p) 1.04401 -0.09094 + 303 C 10 px Ryd( 3p) 0.00112 1.04559 + 304 C 10 px Ryd( 4p) 0.00018 1.52195 + 305 C 10 py Val( 2p) 1.10418 -0.10313 + 306 C 10 py Ryd( 3p) 0.00196 0.92240 + 307 C 10 py Ryd( 4p) 0.00014 1.63993 + 308 C 10 pz Val( 2p) 1.21757 -0.13675 + 309 C 10 pz Ryd( 3p) 0.00079 1.09853 + 310 C 10 pz Ryd( 4p) 0.00009 1.54618 + 311 C 10 dxy Ryd( 3d) 0.00049 2.22657 + 312 C 10 dxy Ryd( 4d) 0.00036 3.67058 + 313 C 10 dxz Ryd( 3d) 0.00039 1.69770 + 314 C 10 dxz Ryd( 4d) 0.00006 3.17869 + 315 C 10 dyz Ryd( 3d) 0.00093 1.90599 + 316 C 10 dyz Ryd( 4d) 0.00014 3.49417 + 317 C 10 dx2y2 Ryd( 3d) 0.00114 2.48410 + 318 C 10 dx2y2 Ryd( 4d) 0.00022 3.97279 + 319 C 10 dz2 Ryd( 3d) 0.00192 2.51204 + 320 C 10 dz2 Ryd( 4d) 0.00004 3.61703 + 321 C 10 f(0) Ryd( 4f) 0.00002 3.44216 + 322 C 10 f(c1) Ryd( 4f) 0.00009 3.55320 + 323 C 10 f(s1) Ryd( 4f) 0.00042 3.81375 + 324 C 10 f(c2) Ryd( 4f) 0.00001 3.55147 + 325 C 10 f(s2) Ryd( 4f) 0.00002 3.59621 + 326 C 10 f(c3) Ryd( 4f) 0.00031 3.71640 + 327 C 10 f(s3) Ryd( 4f) 0.00003 3.85732 + + 328 C 11 s Cor( 1s) 1.99999 -10.30800 + 329 C 11 s Val( 2s) 0.98541 -0.18914 + 330 C 11 s Ryd( 3s) 0.00126 1.96612 + 331 C 11 s Ryd( 4s) 0.00007 3.41776 + 332 C 11 s Ryd( 5s) 0.00000 16.91373 + 333 C 11 px Val( 2p) 1.04646 -0.07779 + 334 C 11 px Ryd( 3p) 0.00334 1.37155 + 335 C 11 px Ryd( 4p) 0.00060 1.86131 + 336 C 11 py Val( 2p) 1.03310 -0.07714 + 337 C 11 py Ryd( 3p) 0.00385 1.31497 + 338 C 11 py Ryd( 4p) 0.00032 1.80639 + 339 C 11 pz Val( 2p) 1.06301 -0.09776 + 340 C 11 pz Ryd( 3p) 0.00143 0.97705 + 341 C 11 pz Ryd( 4p) 0.00038 1.59024 + 342 C 11 dxy Ryd( 3d) 0.00071 2.69970 + 343 C 11 dxy Ryd( 4d) 0.00036 4.58295 + 344 C 11 dxz Ryd( 3d) 0.00033 2.38455 + 345 C 11 dxz Ryd( 4d) 0.00037 4.40414 + 346 C 11 dyz Ryd( 3d) 0.00017 1.86353 + 347 C 11 dyz Ryd( 4d) 0.00046 3.52153 + 348 C 11 dx2y2 Ryd( 3d) 0.00089 3.08023 + 349 C 11 dx2y2 Ryd( 4d) 0.00027 4.30445 + 350 C 11 dz2 Ryd( 3d) 0.00085 2.55304 + 351 C 11 dz2 Ryd( 4d) 0.00028 4.40956 + 352 C 11 f(0) Ryd( 4f) 0.00006 3.54091 + 353 C 11 f(c1) Ryd( 4f) 0.00031 4.00430 + 354 C 11 f(s1) Ryd( 4f) 0.00006 3.48006 + 355 C 11 f(c2) Ryd( 4f) 0.00007 3.57103 + 356 C 11 f(s2) Ryd( 4f) 0.00001 3.66933 + 357 C 11 f(c3) Ryd( 4f) 0.00026 3.97897 + 358 C 11 f(s3) Ryd( 4f) 0.00021 3.89749 + + 359 C 12 s Cor( 1s) 1.99999 -10.29077 + 360 C 12 s Val( 2s) 1.06344 -0.21179 + 361 C 12 s Ryd( 3s) 0.00059 1.97082 + 362 C 12 s Ryd( 4s) 0.00008 2.51554 + 363 C 12 s Ryd( 5s) 0.00000 20.59160 + 364 C 12 px Val( 2p) 0.99778 -0.08441 + 365 C 12 px Ryd( 3p) 0.00060 1.06164 + 366 C 12 px Ryd( 4p) 0.00010 1.27268 + 367 C 12 py Val( 2p) 1.21304 -0.11719 + 368 C 12 py Ryd( 3p) 0.00104 1.24493 + 369 C 12 py Ryd( 4p) 0.00010 1.40051 + 370 C 12 pz Val( 2p) 1.08759 -0.08421 + 371 C 12 pz Ryd( 3p) 0.00147 1.12119 + 372 C 12 pz Ryd( 4p) 0.00035 1.48696 + 373 C 12 dxy Ryd( 3d) 0.00020 1.65893 + 374 C 12 dxy Ryd( 4d) 0.00009 3.11434 + 375 C 12 dxz Ryd( 3d) 0.00108 2.36129 + 376 C 12 dxz Ryd( 4d) 0.00009 3.82657 + 377 C 12 dyz Ryd( 3d) 0.00082 1.97812 + 378 C 12 dyz Ryd( 4d) 0.00026 3.50002 + 379 C 12 dx2y2 Ryd( 3d) 0.00175 2.00757 + 380 C 12 dx2y2 Ryd( 4d) 0.00008 3.53488 + 381 C 12 dz2 Ryd( 3d) 0.00102 2.06150 + 382 C 12 dz2 Ryd( 4d) 0.00030 3.46146 + 383 C 12 f(0) Ryd( 4f) 0.00006 3.68976 + 384 C 12 f(c1) Ryd( 4f) 0.00007 3.57543 + 385 C 12 f(s1) Ryd( 4f) 0.00020 3.71027 + 386 C 12 f(c2) Ryd( 4f) 0.00047 3.75148 + 387 C 12 f(s2) Ryd( 4f) 0.00002 3.53301 + 388 C 12 f(c3) Ryd( 4f) 0.00001 3.37814 + 389 C 12 f(s3) Ryd( 4f) 0.00010 3.58890 + + 390 C 13 s Cor( 1s) 1.99999 -10.28718 + 391 C 13 s Val( 2s) 1.06240 -0.21119 + 392 C 13 s Ryd( 3s) 0.00027 1.43706 + 393 C 13 s Ryd( 5s) 0.00003 13.16239 + 394 C 13 s Ryd( 4s) 0.00000 9.52417 + 395 C 13 px Val( 2p) 1.10812 -0.08719 + 396 C 13 px Ryd( 3p) 0.00140 1.18613 + 397 C 13 px Ryd( 4p) 0.00031 1.64062 + 398 C 13 py Val( 2p) 1.19510 -0.11128 + 399 C 13 py Ryd( 3p) 0.00110 1.24529 + 400 C 13 py Ryd( 4p) 0.00006 1.49671 + 401 C 13 pz Val( 2p) 1.01991 -0.08535 + 402 C 13 pz Ryd( 3p) 0.00056 1.04296 + 403 C 13 pz Ryd( 4p) 0.00004 1.21165 + 404 C 13 dxy Ryd( 3d) 0.00083 1.96807 + 405 C 13 dxy Ryd( 4d) 0.00030 3.53250 + 406 C 13 dxz Ryd( 3d) 0.00095 2.14154 + 407 C 13 dxz Ryd( 4d) 0.00010 3.81575 + 408 C 13 dyz Ryd( 3d) 0.00007 1.55183 + 409 C 13 dyz Ryd( 4d) 0.00009 3.05981 + 410 C 13 dx2y2 Ryd( 3d) 0.00195 2.19553 + 411 C 13 dx2y2 Ryd( 4d) 0.00020 3.56544 + 412 C 13 dz2 Ryd( 3d) 0.00090 1.71265 + 413 C 13 dz2 Ryd( 4d) 0.00016 3.38842 + 414 C 13 f(0) Ryd( 4f) 0.00003 3.43159 + 415 C 13 f(c1) Ryd( 4f) 0.00031 3.75668 + 416 C 13 f(s1) Ryd( 4f) 0.00006 3.51287 + 417 C 13 f(c2) Ryd( 4f) 0.00004 3.47203 + 418 C 13 f(s2) Ryd( 4f) 0.00002 3.48494 + 419 C 13 f(c3) Ryd( 4f) 0.00018 3.66988 + 420 C 13 f(s3) Ryd( 4f) 0.00024 3.74829 + + 421 C 14 s Cor( 1s) 1.99999 -10.29078 + 422 C 14 s Val( 2s) 1.06345 -0.21180 + 423 C 14 s Ryd( 3s) 0.00059 1.97037 + 424 C 14 s Ryd( 4s) 0.00008 2.51603 + 425 C 14 s Ryd( 5s) 0.00000 20.59123 + 426 C 14 px Val( 2p) 0.99778 -0.08441 + 427 C 14 px Ryd( 3p) 0.00060 1.06159 + 428 C 14 px Ryd( 4p) 0.00010 1.27278 + 429 C 14 py Val( 2p) 1.21304 -0.11719 + 430 C 14 py Ryd( 3p) 0.00104 1.24482 + 431 C 14 py Ryd( 4p) 0.00010 1.40053 + 432 C 14 pz Val( 2p) 1.08757 -0.08420 + 433 C 14 pz Ryd( 3p) 0.00147 1.12121 + 434 C 14 pz Ryd( 4p) 0.00035 1.48699 + 435 C 14 dxy Ryd( 3d) 0.00020 1.65897 + 436 C 14 dxy Ryd( 4d) 0.00009 3.11448 + 437 C 14 dxz Ryd( 3d) 0.00108 2.36107 + 438 C 14 dxz Ryd( 4d) 0.00009 3.82649 + 439 C 14 dyz Ryd( 3d) 0.00082 1.97832 + 440 C 14 dyz Ryd( 4d) 0.00026 3.49987 + 441 C 14 dx2y2 Ryd( 3d) 0.00175 2.00715 + 442 C 14 dx2y2 Ryd( 4d) 0.00008 3.53488 + 443 C 14 dz2 Ryd( 3d) 0.00102 2.06158 + 444 C 14 dz2 Ryd( 4d) 0.00030 3.46174 + 445 C 14 f(0) Ryd( 4f) 0.00006 3.68980 + 446 C 14 f(c1) Ryd( 4f) 0.00007 3.57522 + 447 C 14 f(s1) Ryd( 4f) 0.00020 3.71057 + 448 C 14 f(c2) Ryd( 4f) 0.00047 3.75115 + 449 C 14 f(s2) Ryd( 4f) 0.00002 3.53305 + 450 C 14 f(c3) Ryd( 4f) 0.00001 3.37822 + 451 C 14 f(s3) Ryd( 4f) 0.00010 3.58894 + + 452 H 15 s Val( 1s) 0.75339 0.06659 + 453 H 15 s Ryd( 2s) 0.00088 0.74491 + 454 H 15 s Ryd( 3s) 0.00010 2.02268 + 455 H 15 px Ryd( 2p) 0.00009 2.59898 + 456 H 15 py Ryd( 2p) 0.00061 3.02250 + 457 H 15 pz Ryd( 2p) 0.00011 2.21944 + + 458 H 16 s Val( 1s) 0.76927 0.05245 + 459 H 16 s Ryd( 2s) 0.00052 0.63943 + 460 H 16 s Ryd( 3s) 0.00009 2.10594 + 461 H 16 px Ryd( 2p) 0.00043 2.80012 + 462 H 16 py Ryd( 2p) 0.00030 2.73233 + 463 H 16 pz Ryd( 2p) 0.00010 2.19013 + + 464 H 17 s Val( 1s) 0.77928 0.04870 + 465 H 17 s Ryd( 2s) 0.00046 0.72335 + 466 H 17 s Ryd( 3s) 0.00010 2.04451 + 467 H 17 px Ryd( 2p) 0.00007 2.60344 + 468 H 17 py Ryd( 2p) 0.00062 3.00622 + 469 H 17 pz Ryd( 2p) 0.00012 2.20969 + + 470 H 18 s Val( 1s) 0.77564 0.03826 + 471 H 18 s Ryd( 2s) 0.00069 0.92832 + 472 H 18 s Ryd( 3s) 0.00002 1.84591 + 473 H 18 px Ryd( 2p) 0.00017 2.52879 + 474 H 18 py Ryd( 2p) 0.00028 2.67221 + 475 H 18 pz Ryd( 2p) 0.00055 2.66240 + + 476 H 19 s Val( 1s) 0.77564 0.03826 + 477 H 19 s Ryd( 2s) 0.00069 0.92832 + 478 H 19 s Ryd( 3s) 0.00002 1.84595 + 479 H 19 px Ryd( 2p) 0.00017 2.52874 + 480 H 19 py Ryd( 2p) 0.00028 2.67217 + 481 H 19 pz Ryd( 2p) 0.00055 2.66258 + + 482 H 20 s Val( 1s) 0.79677 0.04986 + 483 H 20 s Ryd( 2s) 0.00043 0.80721 + 484 H 20 s Ryd( 3s) 0.00003 1.94495 + 485 H 20 px Ryd( 2p) 0.00012 2.36271 + 486 H 20 py Ryd( 2p) 0.00034 2.48625 + 487 H 20 pz Ryd( 2p) 0.00061 2.83233 + + 488 H 21 s Val( 1s) 0.77616 0.06197 + 489 H 21 s Ryd( 2s) 0.00071 0.88131 + 490 H 21 s Ryd( 3s) 0.00003 1.88996 + 491 H 21 px Ryd( 2p) 0.00012 2.37397 + 492 H 21 py Ryd( 2p) 0.00082 2.84004 + 493 H 21 pz Ryd( 2p) 0.00008 2.55679 + + 494 H 22 s Val( 1s) 0.79259 0.05640 + 495 H 22 s Ryd( 2s) 0.00043 0.70005 + 496 H 22 s Ryd( 3s) 0.00002 2.06093 + 497 H 22 px Ryd( 2p) 0.00058 2.83755 + 498 H 22 py Ryd( 2p) 0.00030 2.47253 + 499 H 22 pz Ryd( 2p) 0.00011 2.33909 + + 500 H 23 s Val( 1s) 0.80083 0.04311 + 501 H 23 s Ryd( 2s) 0.00051 0.82472 + 502 H 23 s Ryd( 3s) 0.00002 1.97162 + 503 H 23 px Ryd( 2p) 0.00012 2.52610 + 504 H 23 py Ryd( 2p) 0.00076 2.80123 + 505 H 23 pz Ryd( 2p) 0.00014 2.34061 + + 506 H 24 s Val( 1s) 0.79676 0.04986 + 507 H 24 s Ryd( 2s) 0.00043 0.80715 + 508 H 24 s Ryd( 3s) 0.00003 1.94501 + 509 H 24 px Ryd( 2p) 0.00012 2.36271 + 510 H 24 py Ryd( 2p) 0.00034 2.48604 + 511 H 24 pz Ryd( 2p) 0.00061 2.83255 + + 512 H 25 s Val( 1s) 0.77613 0.06199 + 513 H 25 s Ryd( 2s) 0.00071 0.88167 + 514 H 25 s Ryd( 3s) 0.00003 1.88960 + 515 H 25 px Ryd( 2p) 0.00012 2.37394 + 516 H 25 py Ryd( 2p) 0.00082 2.84029 + 517 H 25 pz Ryd( 2p) 0.00008 2.55658 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.53277 1.99999 6.50876 0.02401 8.53277 + C 2 0.58534 1.99999 3.38266 0.03201 5.41466 + C 3 -0.16113 1.99999 4.14025 0.02089 6.16113 + C 4 -0.17721 1.99999 4.15758 0.01965 6.17721 + C 5 -0.09497 1.99999 4.06970 0.02528 6.09497 + Br 6 0.06090 27.99995 6.92703 0.01212 34.93910 + C 7 -0.19827 1.99999 4.17977 0.01851 6.19827 + C 8 -0.20356 1.99999 4.18767 0.01591 6.20356 + C 9 0.03947 1.99999 3.94469 0.01586 5.96053 + C 10 -0.42158 1.99999 4.41024 0.01135 6.42158 + C 11 -0.14488 1.99999 4.12798 0.01691 6.14488 + C 12 -0.37278 1.99999 4.36185 0.01094 6.37278 + C 13 -0.39575 1.99999 4.38554 0.01022 6.39575 + C 14 -0.37277 1.99999 4.36184 0.01094 6.37277 + H 15 0.24483 0.00000 0.75339 0.00179 0.75517 + H 16 0.22929 0.00000 0.76927 0.00144 0.77071 + H 17 0.21936 0.00000 0.77928 0.00136 0.78064 + H 18 0.22264 0.00000 0.77564 0.00172 0.77736 + H 19 0.22265 0.00000 0.77564 0.00172 0.77735 + H 20 0.20170 0.00000 0.79677 0.00154 0.79830 + H 21 0.22207 0.00000 0.77616 0.00176 0.77793 + H 22 0.20596 0.00000 0.79259 0.00145 0.79404 + H 23 0.19763 0.00000 0.80083 0.00154 0.80237 + H 24 0.20170 0.00000 0.79676 0.00154 0.79830 + H 25 0.22211 0.00000 0.77613 0.00176 0.77789 + ==================================================================== + * Total * 0.00000 53.99979 71.73799 0.26221 126.00000 + + Natural Population + --------------------------------------------------------- + Core 53.99979 ( 99.9996% of 54) + Valence 71.73799 ( 99.6361% of 72) + Natural Minimal Basis 125.73779 ( 99.7919% of 126) + Natural Rydberg Basis 0.26221 ( 0.2081% of 126) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.69)2p( 4.82)3d( 0.02) + C 2 [core]2s( 0.87)2p( 2.51)3s( 0.01)3p( 0.02) + C 3 [core]2s( 0.94)2p( 3.20)3p( 0.01) + C 4 [core]2s( 0.97)2p( 3.18)3p( 0.01)3d( 0.01) + C 5 [core]2s( 0.98)2p( 3.09)3p( 0.01)3d( 0.01) + Br 6 [core]4s( 1.86)4p( 5.07) + C 7 [core]2s( 0.98)2p( 3.20)3p( 0.01) + C 8 [core]2s( 0.97)2p( 3.22)3p( 0.01) + C 9 [core]2s( 0.91)2p( 3.03)3p( 0.01) + C 10 [core]2s( 1.04)2p( 3.37) + C 11 [core]2s( 0.99)2p( 3.14)3p( 0.01) + C 12 [core]2s( 1.06)2p( 3.30) + C 13 [core]2s( 1.06)2p( 3.32) + C 14 [core]2s( 1.06)2p( 3.30) + H 15 1s( 0.75) + H 16 1s( 0.77) + H 17 1s( 0.78) + H 18 1s( 0.78) + H 19 1s( 0.78) + H 20 1s( 0.80) + H 21 1s( 0.78) + H 22 1s( 0.79) + H 23 1s( 0.80) + H 24 1s( 0.80) + H 25 1s( 0.78) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8057 0.0643 0.0223 0.0015 0.0005 0.0159 0.0011 0.0350 + 2. C 1.8057 0.0000 1.0111 0.0111 0.0096 0.0013 0.0076 0.0082 0.0218 + 3. C 0.0643 1.0111 0.0000 1.3512 0.0115 0.0166 0.0963 0.0091 1.3741 + 4. C 0.0223 0.0111 1.3512 0.0000 1.4494 0.0475 0.0104 0.1133 0.0106 + 5. C 0.0015 0.0096 0.0115 1.4494 0.0000 1.0439 1.3755 0.0104 0.0893 + 6. Br 0.0005 0.0013 0.0166 0.0475 1.0439 0.0000 0.0410 0.0162 0.0129 + 7. C 0.0159 0.0076 0.0963 0.0104 1.3755 0.0410 0.0000 1.4607 0.0103 + 8. C 0.0011 0.0082 0.0091 0.1133 0.0104 0.0162 1.4607 0.0000 1.3908 + 9. C 0.0350 0.0218 1.3741 0.0106 0.0893 0.0129 0.0103 1.3908 0.0000 + 10. C 0.0075 0.0069 0.0065 0.0090 0.0018 0.0008 0.0095 0.0072 1.0204 + 11. C 0.0641 0.9522 0.0101 0.0075 0.0003 0.0010 0.0004 0.0062 0.0043 + 12. C 0.0143 0.0102 0.0047 0.0010 0.0004 0.0001 0.0013 0.0002 0.0052 + 13. C 0.0017 0.0072 0.0003 0.0002 0.0000 0.0000 0.0000 0.0001 0.0004 + 14. C 0.0143 0.0102 0.0047 0.0010 0.0004 0.0001 0.0013 0.0002 0.0052 + 15. H 0.0015 0.0021 0.0031 0.9055 0.0026 0.0041 0.0098 0.0006 0.0095 + 16. H 0.0000 0.0004 0.0010 0.0093 0.0022 0.0041 0.9164 0.0029 0.0083 + 17. H 0.0006 0.0003 0.0109 0.0006 0.0085 0.0010 0.0029 0.9192 0.0029 + 18. H 0.0022 0.0038 0.0123 0.0000 0.0037 0.0006 0.0001 0.0062 0.0017 + 19. H 0.0022 0.0038 0.0123 0.0000 0.0037 0.0006 0.0001 0.0062 0.0017 + 20. H 0.0006 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 + 21. H 0.0020 0.0026 0.0016 0.0001 0.0001 0.0000 0.0000 0.0002 0.0001 + 22. H 0.0004 0.0006 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 + 24. H 0.0006 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 + 25. H 0.0020 0.0026 0.0016 0.0001 0.0001 0.0000 0.0000 0.0002 0.0001 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0075 0.0641 0.0143 0.0017 0.0143 0.0015 0.0000 0.0006 0.0022 + 2. C 0.0069 0.9522 0.0102 0.0072 0.0102 0.0021 0.0004 0.0003 0.0038 + 3. C 0.0065 0.0101 0.0047 0.0003 0.0047 0.0031 0.0010 0.0109 0.0123 + 4. C 0.0090 0.0075 0.0010 0.0002 0.0010 0.9055 0.0093 0.0006 0.0000 + 5. C 0.0018 0.0003 0.0004 0.0000 0.0004 0.0026 0.0022 0.0085 0.0037 + 6. Br 0.0008 0.0010 0.0001 0.0000 0.0001 0.0041 0.0041 0.0010 0.0006 + 7. C 0.0095 0.0004 0.0013 0.0000 0.0013 0.0098 0.9164 0.0029 0.0001 + 8. C 0.0072 0.0062 0.0002 0.0001 0.0002 0.0006 0.0029 0.9192 0.0062 + 9. C 1.0204 0.0043 0.0052 0.0004 0.0052 0.0095 0.0083 0.0029 0.0017 + 10. C 0.0000 0.9927 0.0044 0.0011 0.0044 0.0003 0.0003 0.0020 0.9118 + 11. C 0.9927 0.0000 0.9726 0.0090 0.9726 0.0012 0.0002 0.0003 0.0016 + 12. C 0.0044 0.9726 0.0000 1.0101 0.0106 0.0000 0.0000 0.0000 0.0031 + 13. C 0.0011 0.0090 1.0101 0.0000 1.0101 0.0000 0.0000 0.0000 0.0001 + 14. C 0.0044 0.9726 0.0106 1.0101 0.0000 0.0000 0.0000 0.0000 0.0032 + 15. H 0.0003 0.0012 0.0000 0.0000 0.0000 0.0000 0.0003 0.0006 0.0002 + 16. H 0.0003 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0031 0.0000 + 17. H 0.0020 0.0003 0.0000 0.0000 0.0000 0.0006 0.0031 0.0000 0.0001 + 18. H 0.9118 0.0016 0.0031 0.0001 0.0032 0.0002 0.0000 0.0001 0.0000 + 19. H 0.9118 0.0016 0.0032 0.0001 0.0030 0.0002 0.0000 0.0001 0.0003 + 20. H 0.0020 0.0021 0.9375 0.0024 0.0077 0.0000 0.0000 0.0000 0.0004 + 21. H 0.0078 0.0012 0.9225 0.0014 0.0005 0.0000 0.0000 0.0000 0.0003 + 22. H 0.0001 0.0077 0.0021 0.9371 0.0021 0.0000 0.0000 0.0000 0.0000 + 23. H 0.0003 0.0004 0.0015 0.9354 0.0015 0.0000 0.0000 0.0000 0.0000 + 24. H 0.0020 0.0021 0.0077 0.0024 0.9375 0.0000 0.0000 0.0000 0.0000 + 25. H 0.0078 0.0012 0.0005 0.0014 0.9225 0.0000 0.0000 0.0000 0.0002 + + Atom 19 20 21 22 23 24 25 + ---- ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0022 0.0006 0.0020 0.0004 0.0001 0.0006 0.0020 + 2. C 0.0038 0.0017 0.0026 0.0006 0.0003 0.0017 0.0026 + 3. C 0.0123 0.0001 0.0016 0.0004 0.0000 0.0001 0.0016 + 4. C 0.0000 0.0001 0.0001 0.0001 0.0000 0.0001 0.0001 + 5. C 0.0037 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 + 6. Br 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7. C 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8. C 0.0062 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 + 9. C 0.0017 0.0002 0.0001 0.0000 0.0001 0.0002 0.0001 + 10. C 0.9118 0.0020 0.0078 0.0001 0.0003 0.0020 0.0078 + 11. C 0.0016 0.0021 0.0012 0.0077 0.0004 0.0021 0.0012 + 12. C 0.0032 0.9375 0.9225 0.0021 0.0015 0.0077 0.0005 + 13. C 0.0001 0.0024 0.0014 0.9371 0.9354 0.0024 0.0014 + 14. C 0.0030 0.0077 0.0005 0.0021 0.0015 0.9375 0.9225 + 15. H 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 18. H 0.0003 0.0004 0.0003 0.0000 0.0000 0.0000 0.0002 + 19. H 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0003 + 20. H 0.0000 0.0000 0.0002 0.0010 0.0028 0.0014 0.0001 + 21. H 0.0002 0.0002 0.0000 0.0029 0.0083 0.0001 0.0000 + 22. H 0.0000 0.0010 0.0029 0.0000 0.0001 0.0010 0.0029 + 23. H 0.0000 0.0028 0.0083 0.0001 0.0000 0.0028 0.0083 + 24. H 0.0004 0.0014 0.0001 0.0010 0.0028 0.0000 0.0002 + 25. H 0.0003 0.0001 0.0000 0.0029 0.0083 0.0002 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0604 + 2. C 3.8829 + 3. C 4.0038 + 4. C 3.9504 + 5. C 4.0148 + 6. Br 1.1922 + 7. C 3.9597 + 8. C 3.9593 + 9. C 4.0051 + 10. C 3.9184 + 11. C 4.0125 + 12. C 3.9133 + 13. C 3.9206 + 14. C 3.9133 + 15. H 0.9418 + 16. H 0.9487 + 17. H 0.9530 + 18. H 0.9519 + 19. H 0.9519 + 20. H 0.9604 + 21. H 0.9521 + 22. H 0.9586 + 23. H 0.9621 + 24. H 0.9604 + 25. H 0.9521 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3438 0.2535 0.1494 0.0384 0.0218 0.1261 0.0325 0.1871 + 2. C 1.3438 0.0000 1.0055 0.1053 0.0978 0.0362 0.0870 0.0906 0.1478 + 3. C 0.2535 1.0055 0.0000 1.1624 0.1074 0.1288 0.3103 0.0952 1.1722 + 4. C 0.1494 0.1053 1.1624 0.0000 1.2039 0.2179 0.1020 0.3365 0.1029 + 5. C 0.0384 0.0978 0.1074 1.2039 0.0000 1.0217 1.1728 0.1017 0.2988 + 6. Br 0.0218 0.0362 0.1288 0.2179 1.0217 0.0000 0.2025 0.1274 0.1135 + 7. C 0.1261 0.0870 0.3103 0.1020 1.1728 0.2025 0.0000 1.2086 0.1017 + 8. C 0.0325 0.0906 0.0952 0.3365 0.1017 0.1274 1.2086 0.0000 1.1793 + 9. C 0.1871 0.1478 1.1722 0.1029 0.2988 0.1135 0.1017 1.1793 0.0000 + 10. C 0.0867 0.0829 0.0807 0.0950 0.0429 0.0275 0.0973 0.0849 1.0102 + 11. C 0.2531 0.9758 0.1006 0.0867 0.0178 0.0313 0.0191 0.0790 0.0659 + 12. C 0.1197 0.1009 0.0684 0.0315 0.0189 0.0095 0.0365 0.0133 0.0720 + 13. C 0.0412 0.0847 0.0185 0.0147 0.0064 0.0063 0.0060 0.0091 0.0197 + 14. C 0.1197 0.1009 0.0684 0.0315 0.0189 0.0094 0.0365 0.0132 0.0719 + 15. H 0.0390 0.0460 0.0559 0.9516 0.0512 0.0638 0.0988 0.0249 0.0975 + 16. H 0.0067 0.0205 0.0309 0.0966 0.0470 0.0638 0.9573 0.0542 0.0911 + 17. H 0.0243 0.0165 0.1044 0.0235 0.0921 0.0311 0.0535 0.9588 0.0539 + 18. H 0.0467 0.0614 0.1108 0.0069 0.0605 0.0241 0.0112 0.0786 0.0407 + 19. H 0.0467 0.0615 0.1108 0.0069 0.0605 0.0241 0.0112 0.0786 0.0407 + 20. H 0.0252 0.0415 0.0091 0.0083 0.0036 0.0026 0.0053 0.0068 0.0134 + 21. H 0.0442 0.0507 0.0405 0.0085 0.0076 0.0055 0.0054 0.0148 0.0119 + 22. H 0.0208 0.0252 0.0205 0.0075 0.0041 0.0043 0.0023 0.0023 0.0064 + 23. H 0.0121 0.0172 0.0045 0.0021 0.0016 0.0005 0.0012 0.0019 0.0115 + 24. H 0.0252 0.0415 0.0091 0.0083 0.0036 0.0026 0.0053 0.0068 0.0134 + 25. H 0.0442 0.0507 0.0405 0.0085 0.0076 0.0055 0.0054 0.0148 0.0119 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0867 0.2531 0.1197 0.0412 0.1197 0.0390 0.0067 0.0243 0.0467 + 2. C 0.0829 0.9758 0.1009 0.0847 0.1009 0.0460 0.0205 0.0165 0.0614 + 3. C 0.0807 0.1006 0.0684 0.0185 0.0684 0.0559 0.0309 0.1044 0.1108 + 4. C 0.0950 0.0867 0.0315 0.0147 0.0315 0.9516 0.0966 0.0235 0.0069 + 5. C 0.0429 0.0178 0.0189 0.0064 0.0189 0.0512 0.0470 0.0921 0.0605 + 6. Br 0.0275 0.0313 0.0095 0.0063 0.0094 0.0638 0.0638 0.0311 0.0241 + 7. C 0.0973 0.0191 0.0365 0.0060 0.0365 0.0988 0.9573 0.0535 0.0112 + 8. C 0.0849 0.0790 0.0133 0.0091 0.0132 0.0249 0.0542 0.9588 0.0786 + 9. C 1.0102 0.0659 0.0720 0.0197 0.0719 0.0975 0.0911 0.0539 0.0407 + 10. C 0.0000 0.9963 0.0661 0.0339 0.0661 0.0162 0.0186 0.0447 0.9549 + 11. C 0.9963 0.0000 0.9862 0.0948 0.9862 0.0349 0.0156 0.0164 0.0401 + 12. C 0.0661 0.9862 0.0000 1.0051 0.1030 0.0058 0.0033 0.0043 0.0552 + 13. C 0.0339 0.0948 1.0051 0.0000 1.0051 0.0048 0.0024 0.0017 0.0104 + 14. C 0.0661 0.9862 0.1030 1.0051 0.0000 0.0058 0.0032 0.0043 0.0567 + 15. H 0.0162 0.0349 0.0058 0.0048 0.0058 0.0000 0.0172 0.0254 0.0137 + 16. H 0.0186 0.0156 0.0033 0.0024 0.0032 0.0172 0.0000 0.0554 0.0008 + 17. H 0.0447 0.0164 0.0043 0.0017 0.0043 0.0254 0.0554 0.0000 0.0104 + 18. H 0.9549 0.0401 0.0552 0.0104 0.0567 0.0137 0.0008 0.0104 0.0000 + 19. H 0.9549 0.0401 0.0566 0.0104 0.0552 0.0137 0.0008 0.0104 0.0173 + 20. H 0.0448 0.0454 0.9683 0.0487 0.0880 0.0025 0.0017 0.0016 0.0203 + 21. H 0.0882 0.0342 0.9605 0.0370 0.0234 0.0046 0.0035 0.0023 0.0186 + 22. H 0.0073 0.0875 0.0460 0.9681 0.0459 0.0025 0.0006 0.0007 0.0043 + 23. H 0.0183 0.0207 0.0392 0.9671 0.0392 0.0006 0.0005 0.0003 0.0032 + 24. H 0.0448 0.0454 0.0880 0.0487 0.9683 0.0025 0.0017 0.0016 0.0047 + 25. H 0.0882 0.0342 0.0234 0.0370 0.9605 0.0046 0.0035 0.0023 0.0133 + + Atom 19 20 21 22 23 24 25 + ---- ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0467 0.0252 0.0442 0.0208 0.0121 0.0252 0.0442 + 2. C 0.0615 0.0415 0.0507 0.0252 0.0172 0.0415 0.0507 + 3. C 0.1108 0.0091 0.0405 0.0205 0.0045 0.0091 0.0405 + 4. C 0.0069 0.0083 0.0085 0.0075 0.0021 0.0083 0.0085 + 5. C 0.0605 0.0036 0.0076 0.0041 0.0016 0.0036 0.0076 + 6. Br 0.0241 0.0026 0.0055 0.0043 0.0005 0.0026 0.0055 + 7. C 0.0112 0.0053 0.0054 0.0023 0.0012 0.0053 0.0054 + 8. C 0.0786 0.0068 0.0148 0.0023 0.0019 0.0068 0.0148 + 9. C 0.0407 0.0134 0.0119 0.0064 0.0115 0.0134 0.0119 + 10. C 0.9549 0.0448 0.0882 0.0073 0.0183 0.0448 0.0882 + 11. C 0.0401 0.0454 0.0342 0.0875 0.0207 0.0454 0.0342 + 12. C 0.0566 0.9683 0.9605 0.0460 0.0392 0.0880 0.0234 + 13. C 0.0104 0.0487 0.0370 0.9681 0.9671 0.0487 0.0370 + 14. C 0.0552 0.0880 0.0234 0.0459 0.0392 0.9683 0.9605 + 15. H 0.0137 0.0025 0.0046 0.0025 0.0006 0.0025 0.0046 + 16. H 0.0008 0.0017 0.0035 0.0006 0.0005 0.0017 0.0035 + 17. H 0.0104 0.0016 0.0023 0.0007 0.0003 0.0016 0.0023 + 18. H 0.0173 0.0203 0.0186 0.0043 0.0032 0.0047 0.0133 + 19. H 0.0000 0.0047 0.0133 0.0043 0.0032 0.0203 0.0186 + 20. H 0.0047 0.0000 0.0143 0.0315 0.0531 0.0370 0.0085 + 21. H 0.0133 0.0143 0.0000 0.0538 0.0909 0.0085 0.0057 + 22. H 0.0043 0.0315 0.0538 0.0000 0.0103 0.0315 0.0538 + 23. H 0.0032 0.0531 0.0909 0.0103 0.0000 0.0531 0.0909 + 24. H 0.0203 0.0370 0.0085 0.0315 0.0531 0.0000 0.0143 + 25. H 0.0186 0.0085 0.0057 0.0538 0.0909 0.0143 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 121.45990 4.54010 27 28 0 8 4 6 + 2 2 1.86 122.31798 3.68202 27 28 0 8 3 4 + 3 2 1.68 122.92947 3.07053 27 29 0 7 2 4 + 4 2 1.67 123.59901 2.40099 27 30 0 6 1 4 + 5 2 1.64 123.59901 2.40099 27 30 0 6 1 4 + 6 2 1.62 124.19027 1.80973 27 31 0 5 0 4 + 7 2 1.60 124.19027 1.80973 27 31 0 5 0 4 + 8 2 1.62 124.19027 1.80973 27 31 0 5 0 4 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 53.99979 (100.000% of 54) + Valence Lewis 70.19048 ( 97.487% of 72) + ================== ============================= + Total Lewis 124.19027 ( 98.564% of 126) + ----------------------------------------------------- + Valence non-Lewis 1.67041 ( 1.326% of 126) + Rydberg non-Lewis 0.13932 ( 0.111% of 126) + ================== ============================= + Total non-Lewis 1.80973 ( 1.436% of 126) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 6 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 6 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 6 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 6 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 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 + 0.0000 0.0000 0.0000 + 12. (2.00000) CR ( 7)Br 6 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 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 0.0000 0.0000 + 13. (2.00000) CR ( 8)Br 6 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 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. (2.00000) CR ( 9)Br 6 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 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 0.0000 0.0000 + 15. (1.99999) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 16. (1.99999) CR (11)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 17. (2.00000) CR (12)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 18. (1.99999) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 19. (1.99999) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) C 12 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 + 26. (1.99999) CR ( 1) C 13 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 + 27. (1.99999) CR ( 1) C 14 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 + 28. (1.97811) LP ( 1) O 1 s( 57.84%)p 0.73( 42.07%)d 0.00( 0.09%) + f 0.00( 0.00%) + 0.0000 0.7605 0.0010 -0.0002 -0.0002 + -0.0589 0.0000 0.0004 -0.6459 -0.0001 + 0.0053 0.0004 0.0000 0.0000 -0.0046 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0250 0.0002 0.0170 0.0006 0.0000 + 0.0001 0.0010 0.0000 0.0000 0.0007 + 0.0025 + 29. (1.86820) LP ( 2) O 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.21%) + f 0.00( 0.01%) + 0.0000 0.0012 -0.0003 0.0001 0.0000 + 0.9948 0.0177 -0.0011 -0.0893 -0.0015 + 0.0002 -0.0001 0.0000 0.0000 0.0448 + -0.0006 0.0000 0.0000 0.0000 0.0000 + 0.0079 -0.0001 -0.0001 0.0000 0.0000 + -0.0008 -0.0001 0.0000 0.0000 -0.0090 + 0.0025 + 30. (1.99190) LP ( 1)Br 6 s( 86.37%)p 0.16( 13.62%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9293 -0.0065 + 0.0000 0.0000 0.0000 0.3492 0.0079 + 0.0000 0.0000 0.0000 -0.1191 -0.0028 + 0.0001 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0054 0.0012 -0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0073 + 0.0016 0.0002 0.0000 0.0039 0.0004 + -0.0002 0.0000 -0.0016 0.0005 0.0000 + 0.0000 0.0014 -0.0020 + 31. (1.97206) LP ( 2)Br 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0045 -0.0004 + 0.0001 0.0000 0.0000 0.3122 -0.0040 + -0.0001 0.0000 0.0000 0.9499 -0.0115 + -0.0008 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 -0.0070 0.0009 0.0005 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0060 + -0.0001 0.0003 0.0000 -0.0004 -0.0003 + 0.0000 0.0000 -0.0006 -0.0018 0.0000 + 0.0000 0.0044 0.0031 + 32. (1.94236) LP ( 3)Br 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 0.0000 0.9998 -0.0130 + -0.0010 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0102 0.0002 0.0006 0.0000 + 0.0042 0.0005 -0.0002 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0043 0.0000 0.0000 0.0041 + -0.0031 0.0000 0.0000 + 33. (1.99607) BD ( 1) O 1- C 2 + ( 64.61%) 0.8038* O 1 s( 42.06%)p 1.36( 57.37%)d 0.01( 0.56%) + f 0.00( 0.01%) + 0.0000 0.6486 -0.0020 0.0002 0.0003 + 0.0668 -0.0020 0.0009 0.7541 -0.0213 + 0.0087 -0.0009 0.0000 0.0000 0.0121 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + -0.0647 0.0002 -0.0354 0.0005 0.0000 + -0.0004 -0.0043 0.0000 0.0000 -0.0021 + -0.0074 + ( 35.39%) 0.5949* C 2 s( 33.90%)p 1.95( 65.96%)d 0.00( 0.11%) + f 0.00( 0.03%) + 0.0000 0.5790 0.0609 0.0065 -0.0001 + -0.0770 0.0042 -0.0005 -0.8067 0.0535 + 0.0075 0.0002 0.0000 0.0000 0.0037 + -0.0038 0.0000 0.0000 0.0000 0.0000 + -0.0204 0.0218 -0.0102 0.0110 0.0000 + 0.0009 0.0087 0.0000 0.0000 0.0041 + 0.0132 + 34. (1.97917) BD ( 2) O 1- C 2 + ( 68.05%) 0.8249* O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.36%) + f 0.00( 0.01%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0002 0.0000 0.0000 0.0009 0.0000 + 0.0000 0.9980 -0.0129 -0.0001 0.0000 + 0.0000 0.0056 0.0001 0.0599 0.0013 + -0.0001 0.0000 -0.0001 0.0000 -0.0054 + 0.0000 0.0000 -0.0095 0.0018 0.0000 + 0.0000 + ( 31.95%) 0.5652* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.15%) + f 0.00( 0.03%) + 0.0000 -0.0002 0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0001 0.0001 + 0.0000 0.9989 0.0179 0.0057 0.0000 + 0.0000 -0.0020 0.0012 -0.0380 -0.0045 + 0.0000 0.0000 0.0000 0.0000 -0.0169 + 0.0000 0.0000 -0.0042 0.0012 0.0000 + 0.0000 + 35. (1.97577) BD ( 1) C 2- C 3 + ( 47.05%) 0.6860* C 2 s( 33.39%)p 1.99( 66.52%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5776 -0.0172 0.0005 0.0005 + 0.7399 0.0011 0.0016 0.3430 0.0070 + 0.0069 0.0000 0.0000 0.0000 0.0198 + 0.0081 0.0000 0.0000 0.0000 0.0000 + 0.0118 -0.0025 -0.0088 -0.0038 0.0000 + -0.0083 -0.0060 0.0000 0.0000 -0.0023 + 0.0111 + ( 52.95%) 0.7276* C 3 s( 29.54%)p 2.38( 70.32%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5434 0.0104 0.0034 -0.0002 + -0.6680 -0.0234 0.0119 -0.5062 0.0035 + -0.0008 -0.0004 0.0000 0.0000 0.0221 + -0.0045 0.0000 0.0000 0.0000 0.0000 + 0.0136 0.0014 -0.0168 -0.0008 0.0000 + 0.0148 0.0079 0.0000 0.0000 0.0016 + -0.0133 + 36. (1.97899) BD ( 1) C 2- C 11 + ( 47.61%) 0.6900* C 2 s( 32.91%)p 2.03( 66.96%)d 0.00( 0.10%) + f 0.00( 0.03%) + 0.0000 0.5729 -0.0284 -0.0036 -0.0005 + -0.6672 -0.0058 -0.0012 0.4735 0.0104 + 0.0117 0.0001 0.0000 0.0000 -0.0260 + -0.0111 0.0000 0.0000 0.0000 0.0000 + 0.0032 -0.0043 -0.0122 -0.0052 0.0000 + 0.0090 -0.0097 0.0000 0.0000 0.0079 + 0.0102 + ( 52.39%) 0.7238* C 11 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.5038 0.0066 -0.0014 0.0000 + 0.6394 -0.0216 -0.0031 -0.5796 -0.0002 + -0.0040 -0.0005 0.0000 0.0000 -0.0168 + -0.0080 0.0000 0.0000 0.0000 0.0000 + 0.0040 -0.0001 -0.0205 -0.0026 0.0000 + -0.0094 0.0004 0.0000 0.0000 -0.0043 + -0.0069 + 37. (1.97183) BD ( 1) C 3- C 4 + ( 51.01%) 0.7142* C 3 s( 36.65%)p 1.73( 63.22%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6052 -0.0150 -0.0025 -0.0001 + 0.7304 -0.0040 -0.0025 -0.3137 0.0170 + -0.0040 0.0001 0.0000 0.0000 -0.0095 + 0.0065 0.0000 0.0000 0.0000 0.0000 + 0.0192 -0.0027 -0.0142 0.0016 0.0000 + -0.0165 0.0051 0.0000 0.0000 0.0071 + -0.0166 + ( 48.99%) 0.6999* C 4 s( 34.95%)p 1.86( 64.84%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5912 -0.0060 -0.0009 -0.0001 + -0.7664 0.0184 0.0002 0.2460 0.0138 + -0.0042 -0.0001 0.0000 0.0000 -0.0261 + -0.0002 0.0000 0.0000 0.0000 0.0000 + 0.0194 -0.0034 -0.0234 -0.0008 0.0000 + 0.0141 -0.0062 0.0000 0.0000 -0.0106 + 0.0104 + 38. (1.97305) BD ( 1) C 3- C 9 + ( 50.70%) 0.7120* C 3 s( 33.64%)p 1.97( 66.19%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5800 -0.0007 -0.0003 0.0002 + -0.1361 0.0009 0.0028 0.8021 -0.0035 + 0.0042 0.0001 0.0000 0.0000 -0.0090 + 0.0020 0.0000 0.0000 0.0000 0.0000 + -0.0226 0.0055 -0.0247 -0.0027 0.0000 + 0.0037 -0.0170 0.0000 0.0000 0.0089 + -0.0105 + ( 49.30%) 0.7022* C 9 s( 32.51%)p 2.07( 67.35%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5701 0.0080 -0.0008 0.0002 + 0.1896 -0.0017 0.0021 -0.7984 0.0099 + 0.0002 -0.0002 0.0000 0.0000 -0.0106 + 0.0025 0.0000 0.0000 0.0000 0.0000 + -0.0189 0.0044 -0.0225 -0.0049 0.0000 + -0.0036 0.0160 0.0000 0.0000 -0.0060 + 0.0119 + 39. (1.62726) BD ( 2) C 3- C 9 + ( 53.44%) 0.7310* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.04%) + f 0.00( 0.06%) + 0.0000 0.0001 0.0000 0.0000 0.0000 + -0.0003 0.0000 0.0000 -0.0002 0.0000 + 0.0000 0.9995 -0.0018 -0.0061 0.0000 + 0.0000 -0.0087 -0.0050 0.0157 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0241 + 0.0000 0.0000 0.0046 -0.0026 0.0000 + 0.0000 + ( 46.56%) 0.6824* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0002 0.0000 + 0.0000 0.9995 0.0050 0.0068 0.0000 + 0.0000 0.0094 -0.0023 -0.0190 -0.0002 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0004 0.0056 0.0000 + 0.0000 + 40. (1.98379) BD ( 1) C 4- C 5 + ( 49.97%) 0.7069* C 4 s( 35.94%)p 1.78( 63.84%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5994 -0.0092 -0.0049 -0.0002 + 0.6224 -0.0240 0.0056 0.5002 0.0153 + -0.0026 0.0002 0.0000 0.0000 0.0317 + -0.0033 0.0000 0.0000 0.0000 0.0000 + -0.0081 -0.0060 -0.0246 -0.0012 0.0000 + -0.0114 -0.0117 0.0000 0.0000 -0.0070 + 0.0150 + ( 50.03%) 0.7073* C 5 s( 38.69%)p 1.58( 61.17%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6220 -0.0083 -0.0031 -0.0001 + -0.5423 0.0035 -0.0011 -0.5630 0.0233 + -0.0024 -0.0001 0.0000 0.0000 0.0191 + -0.0116 0.0000 0.0000 0.0000 0.0000 + 0.0053 0.0006 -0.0185 -0.0028 0.0000 + 0.0113 0.0114 0.0000 0.0000 0.0105 + -0.0107 + 41. (1.68976) BD ( 2) C 4- C 5 + ( 45.12%) 0.6717* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0002 0.0000 0.0000 0.0002 0.0000 + 0.0000 -0.9995 0.0035 -0.0081 0.0000 + 0.0000 -0.0028 0.0061 -0.0212 0.0035 + 0.0000 0.0000 0.0000 0.0000 0.0208 + 0.0000 0.0000 -0.0014 -0.0006 0.0000 + 0.0000 + ( 54.88%) 0.7408* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0001 0.0000 + 0.0000 -0.9995 -0.0035 -0.0165 0.0000 + 0.0000 0.0020 0.0123 0.0065 0.0008 + 0.0000 0.0000 0.0000 0.0000 0.0246 + 0.0000 0.0000 -0.0009 0.0005 0.0000 + 0.0000 + 42. (1.97828) BD ( 1) C 4- H 15 + ( 62.35%) 0.7896* C 4 s( 28.94%)p 2.45( 70.97%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5378 0.0100 0.0056 0.0002 + 0.1487 0.0084 0.0012 -0.8290 -0.0148 + 0.0087 -0.0001 0.0000 0.0000 -0.0053 + 0.0028 0.0000 0.0000 0.0000 0.0000 + -0.0170 0.0059 -0.0125 0.0002 0.0000 + -0.0032 0.0166 0.0000 0.0000 -0.0060 + 0.0101 + ( 37.65%) 0.6136* H 15 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0027 -0.0008 -0.0039 0.0279 + 0.0000 + 43. (1.98389) BD ( 1) C 5-Br 6 + ( 48.93%) 0.6995* C 5 s( 22.95%)p 3.34( 76.62%)d 0.01( 0.34%) + f 0.00( 0.08%) + 0.0000 0.4785 0.0198 0.0110 0.0001 + 0.8313 0.0210 -0.0283 -0.2717 -0.0069 + 0.0087 0.0001 0.0000 0.0000 -0.0257 + -0.0013 0.0000 0.0000 0.0000 0.0000 + 0.0362 0.0023 -0.0370 0.0090 0.0000 + -0.0216 0.0070 0.0000 0.0000 0.0110 + -0.0146 + ( 51.07%) 0.7146*Br 6 s( 13.71%)p 6.28( 86.05%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3689 0.0313 + 0.0000 0.0000 0.0000 -0.8807 -0.0440 + -0.0035 0.0000 0.0000 0.2877 0.0147 + 0.0009 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 -0.0249 0.0020 -0.0012 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0332 + 0.0032 0.0015 0.0000 -0.0226 0.0028 + -0.0009 0.0000 0.0074 -0.0024 0.0000 + 0.0000 -0.0057 0.0080 + 44. (1.98433) BD ( 1) C 5- C 7 + ( 50.24%) 0.7088* C 5 s( 38.14%)p 1.62( 61.72%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6175 -0.0087 -0.0055 -0.0002 + -0.1011 -0.0116 0.0004 0.7788 -0.0184 + 0.0065 0.0001 0.0000 0.0000 -0.0131 + 0.0023 0.0000 0.0000 0.0000 0.0000 + -0.0169 0.0107 -0.0177 -0.0028 0.0000 + 0.0022 -0.0165 0.0000 0.0000 0.0057 + -0.0140 + ( 49.76%) 0.7054* C 7 s( 35.47%)p 1.81( 64.31%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5956 -0.0052 -0.0041 -0.0001 + 0.1821 -0.0269 0.0031 -0.7804 0.0078 + 0.0018 0.0000 0.0000 0.0000 -0.0022 + 0.0059 0.0000 0.0000 0.0000 0.0000 + -0.0327 0.0000 -0.0226 -0.0008 0.0000 + -0.0025 0.0163 0.0000 0.0000 -0.0111 + 0.0129 + 45. (1.97543) BD ( 1) C 7- C 8 + ( 50.13%) 0.7080* C 7 s( 36.29%)p 1.75( 63.50%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6023 -0.0115 0.0009 0.0000 + -0.7433 0.0079 0.0044 0.2854 -0.0301 + 0.0031 -0.0001 0.0000 0.0000 -0.0126 + 0.0038 0.0000 0.0000 0.0000 0.0000 + 0.0295 0.0009 -0.0233 -0.0019 0.0000 + 0.0151 -0.0047 0.0000 0.0000 -0.0054 + 0.0147 + ( 49.87%) 0.7062* C 8 s( 35.73%)p 1.79( 64.09%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.5977 -0.0102 -0.0002 -0.0001 + 0.7626 -0.0249 0.0007 -0.2418 -0.0182 + 0.0041 0.0000 0.0000 0.0000 -0.0239 + -0.0016 0.0000 0.0000 0.0000 0.0000 + 0.0142 -0.0051 -0.0213 -0.0024 0.0000 + -0.0141 0.0057 0.0000 0.0000 0.0106 + -0.0106 + 46. (1.67141) BD ( 2) C 7- C 8 + ( 48.76%) 0.6983* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9994 0.0134 0.0101 0.0000 + 0.0000 -0.0182 0.0044 -0.0068 -0.0024 + 0.0000 0.0000 0.0000 0.0000 -0.0212 + 0.0000 0.0000 -0.0010 -0.0030 0.0000 + 0.0000 + ( 51.24%) 0.7158* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9995 0.0133 0.0113 0.0000 + 0.0000 0.0080 -0.0050 -0.0156 0.0009 + 0.0000 0.0000 0.0000 0.0000 -0.0203 + 0.0000 0.0000 0.0018 0.0023 0.0000 + 0.0000 + 47. (1.97934) BD ( 1) C 7- H 16 + ( 61.50%) 0.7842* C 7 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5297 0.0125 0.0033 0.0000 + 0.6415 0.0169 -0.0050 0.5535 0.0082 + -0.0027 0.0002 0.0000 0.0000 0.0200 + -0.0049 0.0000 0.0000 0.0000 0.0000 + 0.0027 -0.0015 -0.0116 0.0002 0.0000 + -0.0130 -0.0110 0.0000 0.0000 -0.0052 + 0.0093 + ( 38.50%) 0.6205* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0224 -0.0180 + 0.0000 + 48. (1.98225) BD ( 1) C 8- C 9 + ( 49.31%) 0.7022* C 8 s( 35.87%)p 1.78( 63.94%)d 0.00( 0.15%) + f 0.00( 0.05%) + 0.0000 0.5989 -0.0036 -0.0017 0.0000 + -0.6261 0.0258 0.0021 -0.4966 -0.0057 + 0.0042 -0.0001 0.0000 0.0000 0.0301 + -0.0010 0.0000 0.0000 0.0000 0.0000 + -0.0008 -0.0027 -0.0230 -0.0026 0.0000 + 0.0107 0.0101 0.0000 0.0000 0.0045 + -0.0147 + ( 50.69%) 0.7120* C 9 s( 36.15%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6012 -0.0089 -0.0020 0.0000 + 0.5652 0.0128 -0.0019 0.5632 -0.0171 + 0.0025 0.0002 0.0000 0.0000 0.0208 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0070 0.0030 -0.0147 -0.0010 0.0000 + -0.0133 -0.0106 0.0000 0.0000 -0.0119 + 0.0121 + 49. (1.97965) BD ( 1) C 8- H 17 + ( 61.04%) 0.7813* C 8 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5314 0.0114 0.0018 0.0001 + -0.1524 -0.0058 0.0023 0.8325 0.0161 + -0.0062 0.0001 0.0000 0.0000 -0.0075 + 0.0015 0.0000 0.0000 0.0000 0.0000 + -0.0160 0.0058 -0.0106 0.0004 0.0000 + 0.0030 -0.0163 0.0000 0.0000 0.0055 + -0.0092 + ( 38.96%) 0.6242* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 0.0050 -0.0277 + 0.0000 + 50. (1.97695) BD ( 1) C 9- C 10 + ( 50.19%) 0.7084* C 9 s( 31.18%)p 2.20( 68.70%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5584 0.0004 0.0033 -0.0003 + -0.8020 -0.0138 0.0092 0.2083 -0.0140 + 0.0053 0.0000 0.0000 0.0000 -0.0029 + 0.0056 0.0000 0.0000 0.0000 0.0000 + 0.0186 -0.0032 -0.0155 -0.0025 0.0000 + 0.0179 -0.0020 0.0000 0.0000 -0.0116 + 0.0073 + ( 49.81%) 0.7058* C 10 s( 27.12%)p 2.68( 72.75%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5207 -0.0104 -0.0003 0.0001 + 0.8473 0.0085 0.0002 -0.0967 0.0126 + 0.0022 -0.0001 0.0000 0.0000 -0.0112 + -0.0029 0.0000 0.0000 0.0000 0.0000 + 0.0223 -0.0034 -0.0217 -0.0039 0.0000 + -0.0067 0.0085 0.0000 0.0000 0.0080 + -0.0013 + 51. (1.97861) BD ( 1) C 10- C 11 + ( 49.94%) 0.7067* C 10 s( 27.24%)p 2.66( 72.59%)d 0.01( 0.14%) + f 0.00( 0.03%) + 0.0000 0.5219 -0.0004 -0.0002 -0.0001 + -0.4064 -0.0037 -0.0040 -0.7488 0.0057 + 0.0058 0.0000 0.0000 0.0000 0.0157 + -0.0053 0.0000 0.0000 0.0000 0.0000 + -0.0223 -0.0013 -0.0253 -0.0033 0.0000 + -0.0024 0.0130 0.0000 0.0000 0.0099 + -0.0001 + ( 50.06%) 0.7075* C 11 s( 26.83%)p 2.72( 73.10%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 0.5179 -0.0128 -0.0010 0.0001 + 0.3130 0.0024 -0.0089 0.7955 0.0051 + 0.0025 0.0000 0.0000 0.0000 0.0107 + 0.0063 0.0000 0.0000 0.0000 0.0000 + -0.0020 -0.0078 -0.0172 -0.0044 0.0000 + -0.0092 -0.0064 0.0000 0.0000 -0.0061 + -0.0012 + 52. (1.97319) BD ( 1) C 10- H 18 + ( 61.11%) 0.7817* C 10 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4772 0.0046 0.0001 0.0000 + -0.2402 -0.0025 -0.0018 0.4627 0.0007 + 0.0037 -0.7068 0.0053 0.0009 -0.0033 + 0.0034 0.0064 -0.0021 -0.0180 0.0030 + -0.0022 0.0025 0.0171 0.0015 0.0026 + -0.0041 0.0081 0.0013 0.0014 0.0067 + -0.0012 + ( 38.89%) 0.6236* H 18 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0028 -0.0001 0.0089 -0.0167 + 0.0254 + 53. (1.97318) BD ( 1) C 10- H 19 + ( 61.11%) 0.7817* C 10 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4772 0.0046 0.0001 0.0000 + -0.2401 -0.0025 -0.0018 0.4626 0.0007 + 0.0037 0.7069 -0.0053 -0.0009 -0.0033 + 0.0034 -0.0064 0.0021 0.0180 -0.0030 + -0.0022 0.0025 0.0171 0.0015 -0.0026 + -0.0041 0.0081 -0.0013 -0.0014 0.0067 + -0.0012 + ( 38.89%) 0.6236* H 19 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0028 -0.0001 0.0089 -0.0167 + -0.0254 + 54. (1.96151) BD ( 1) C 11- C 12 + ( 52.08%) 0.7217* C 11 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 0.4882 0.0015 0.0010 -0.0001 + -0.4961 0.0100 0.0114 -0.1226 0.0006 + 0.0025 -0.7067 -0.0074 -0.0097 0.0039 + 0.0018 0.0061 0.0100 0.0048 0.0023 + 0.0174 0.0003 0.0023 0.0056 0.0049 + -0.0059 -0.0017 -0.0041 -0.0004 -0.0092 + -0.0059 + ( 47.92%) 0.6923* C 12 s( 24.53%)p 3.07( 75.30%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 0.4952 0.0088 0.0035 -0.0002 + 0.7095 0.0074 -0.0033 0.1380 0.0028 + -0.0019 0.4799 -0.0136 -0.0073 0.0051 + -0.0013 -0.0243 0.0050 0.0106 0.0014 + 0.0208 0.0009 0.0155 0.0079 0.0012 + 0.0050 0.0067 0.0121 0.0012 0.0004 + 0.0045 + 55. (1.96149) BD ( 1) C 11- C 14 + ( 52.08%) 0.7217* C 11 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 0.4883 0.0015 0.0010 -0.0001 + -0.4954 0.0100 0.0114 -0.1230 0.0006 + 0.0025 0.7071 0.0074 0.0097 0.0038 + 0.0018 -0.0061 -0.0100 -0.0048 -0.0023 + 0.0174 0.0003 0.0023 0.0056 -0.0049 + -0.0059 -0.0017 0.0041 0.0005 -0.0092 + -0.0059 + ( 47.92%) 0.6922* C 14 s( 24.53%)p 3.07( 75.30%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 0.4952 0.0088 0.0035 -0.0002 + 0.7091 0.0074 0.0032 0.1382 0.0028 + -0.0019 -0.4804 0.0136 0.0073 0.0051 + -0.0013 -0.0243 -0.0050 -0.0107 -0.0014 + 0.0208 0.0009 0.0155 0.0079 -0.0012 + 0.0050 0.0067 -0.0121 -0.0012 0.0004 + 0.0045 + 56. (1.98749) BD ( 1) C 12- C 13 + ( 50.13%) 0.7080* C 12 s( 25.55%)p 2.91( 74.29%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5054 -0.0088 0.0004 0.0002 + -0.7033 -0.0167 -0.0075 0.1587 0.0017 + 0.0016 0.4717 -0.0125 -0.0066 -0.0052 + 0.0008 0.0214 -0.0034 0.0115 0.0024 + 0.0157 0.0004 0.0191 0.0104 0.0023 + -0.0054 0.0068 0.0109 -0.0016 0.0001 + 0.0039 + ( 49.87%) 0.7062* C 13 s( 25.22%)p 2.96( 74.62%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5022 -0.0054 0.0015 0.0002 + 0.4736 0.0150 -0.0079 -0.1475 0.0042 + -0.0010 -0.7068 0.0153 -0.0024 -0.0116 + -0.0023 0.0213 -0.0050 0.0043 0.0014 + 0.0251 0.0083 0.0052 -0.0043 0.0035 + 0.0072 -0.0023 -0.0041 0.0017 0.0084 + -0.0077 + 57. (1.99181) BD ( 1) C 12- H 20 + ( 60.34%) 0.7768* C 12 s( 25.59%)p 2.90( 74.32%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5059 -0.0057 -0.0025 0.0000 + 0.0153 -0.0024 -0.0023 0.5141 -0.0094 + -0.0010 -0.6918 0.0001 -0.0046 0.0031 + 0.0009 0.0011 -0.0003 -0.0194 0.0036 + -0.0136 -0.0013 0.0071 -0.0055 -0.0046 + 0.0002 0.0090 0.0081 -0.0001 0.0000 + 0.0022 + ( 39.66%) 0.6297* H 20 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0018 -0.0001 -0.0007 -0.0183 + 0.0268 + 58. (1.98262) BD ( 1) C 12- H 21 + ( 61.18%) 0.7822* C 12 s( 24.20%)p 3.13( 75.70%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4919 0.0058 -0.0005 -0.0001 + -0.0071 0.0005 -0.0032 -0.8309 0.0058 + 0.0013 -0.2576 -0.0110 -0.0067 -0.0021 + -0.0005 -0.0001 -0.0002 0.0037 -0.0056 + -0.0262 0.0001 -0.0099 0.0008 -0.0005 + 0.0000 0.0016 0.0097 -0.0007 0.0001 + 0.0060 + ( 38.82%) 0.6230* H 21 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0023 0.0000 -0.0013 0.0315 + 0.0083 + 59. (1.98749) BD ( 1) C 13- C 14 + ( 49.87%) 0.7062* C 13 s( 25.22%)p 2.96( 74.62%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5022 -0.0054 0.0015 0.0002 + 0.4743 0.0150 -0.0079 -0.1478 0.0042 + -0.0010 0.7063 -0.0153 0.0024 -0.0116 + -0.0023 -0.0213 0.0050 -0.0043 -0.0014 + 0.0251 0.0083 0.0052 -0.0043 -0.0035 + 0.0072 -0.0023 0.0041 -0.0017 0.0084 + -0.0077 + ( 50.13%) 0.7080* C 14 s( 25.55%)p 2.91( 74.29%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5054 -0.0088 0.0004 0.0002 + -0.7037 -0.0167 0.0075 0.1589 0.0017 + 0.0016 -0.4711 0.0125 0.0066 -0.0052 + 0.0008 0.0214 0.0034 -0.0116 -0.0024 + 0.0158 0.0004 0.0190 0.0104 -0.0023 + -0.0053 0.0068 -0.0109 0.0016 0.0001 + 0.0040 + 60. (1.99334) BD ( 1) C 13- H 22 + ( 60.59%) 0.7784* C 13 s( 25.66%)p 2.89( 74.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5066 -0.0013 -0.0025 -0.0002 + -0.6949 -0.0061 -0.0062 -0.5094 -0.0089 + 0.0006 0.0002 0.0000 0.0000 0.0196 + -0.0039 0.0000 0.0000 0.0000 0.0000 + -0.0001 -0.0050 -0.0167 0.0013 0.0000 + 0.0094 0.0006 0.0000 0.0000 0.0015 + -0.0095 + ( 39.41%) 0.6278* H 22 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0017 -0.0002 0.0260 0.0172 + 0.0000 + 61. (1.98548) BD ( 1) C 13- H 23 + ( 59.98%) 0.7745* C 13 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4874 0.0101 0.0000 -0.0002 + -0.2558 0.0110 -0.0053 0.8341 0.0053 + -0.0017 0.0003 0.0000 0.0000 -0.0032 + 0.0062 0.0000 0.0000 0.0000 0.0000 + -0.0221 0.0011 -0.0187 -0.0005 0.0000 + 0.0077 -0.0058 0.0000 0.0000 0.0058 + -0.0031 + ( 40.02%) 0.6326* H 23 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0017 -0.0001 0.0103 -0.0300 + 0.0000 + 62. (1.99181) BD ( 1) C 14- H 24 + ( 60.34%) 0.7768* C 14 s( 25.59%)p 2.90( 74.32%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5059 -0.0057 -0.0025 0.0000 + 0.0160 -0.0024 0.0023 0.5138 -0.0094 + -0.0010 0.6920 -0.0001 0.0046 0.0031 + 0.0009 0.0011 0.0003 0.0194 -0.0036 + -0.0136 -0.0013 0.0071 -0.0055 0.0046 + 0.0002 0.0090 -0.0081 0.0001 -0.0001 + 0.0022 + ( 39.66%) 0.6297* H 24 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0018 -0.0001 -0.0007 -0.0183 + -0.0268 + 63. (1.98262) BD ( 1) C 14- H 25 + ( 61.18%) 0.7822* C 14 s( 24.20%)p 3.13( 75.70%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4919 0.0058 -0.0005 -0.0001 + -0.0069 0.0006 0.0032 -0.8310 0.0058 + 0.0013 0.2573 0.0110 0.0067 -0.0021 + -0.0005 -0.0001 0.0002 -0.0037 0.0056 + -0.0262 0.0001 -0.0099 0.0008 0.0005 + 0.0001 0.0016 -0.0097 0.0007 0.0001 + 0.0060 + ( 38.82%) 0.6230* H 25 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0023 0.0000 -0.0013 0.0316 + -0.0082 + ---------------- non-Lewis ---------------------------------------------------- + 64. (0.00932) BD*( 1) O 1- C 2 + ( 35.39%) 0.5949* O 1 s( 42.06%)p 1.36( 57.37%)d 0.01( 0.56%) + f 0.00( 0.01%) + 0.0000 -0.6486 0.0020 -0.0002 -0.0003 + -0.0668 0.0020 -0.0009 -0.7541 0.0213 + -0.0087 0.0009 0.0000 0.0000 -0.0121 + 0.0001 0.0000 0.0000 0.0001 0.0000 + 0.0647 -0.0002 0.0354 -0.0005 0.0000 + 0.0004 0.0043 0.0000 0.0000 0.0021 + 0.0074 + ( 64.61%) -0.8038* C 2 s( 33.90%)p 1.95( 65.96%)d 0.00( 0.11%) + f 0.00( 0.03%) + 0.0000 -0.5790 -0.0609 -0.0065 0.0001 + 0.0770 -0.0042 0.0005 0.8067 -0.0535 + -0.0075 -0.0002 0.0000 0.0000 -0.0037 + 0.0038 0.0000 0.0000 0.0000 0.0000 + 0.0204 -0.0218 0.0102 -0.0110 0.0000 + -0.0009 -0.0087 0.0000 0.0000 -0.0041 + -0.0132 + 65. (0.13275) BD*( 2) O 1- C 2 + ( 31.95%) 0.5652* O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.36%) + f 0.00( 0.01%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0002 0.0000 0.0000 0.0009 0.0000 + 0.0000 0.9980 -0.0129 -0.0001 0.0000 + 0.0000 0.0056 0.0001 0.0599 0.0013 + -0.0001 0.0000 -0.0001 0.0000 -0.0054 + 0.0000 0.0000 -0.0095 0.0018 0.0000 + 0.0000 + ( 68.05%) -0.8249* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.15%) + f 0.00( 0.03%) + 0.0000 -0.0002 0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0001 0.0001 + 0.0000 0.9989 0.0179 0.0057 0.0000 + 0.0000 -0.0020 0.0012 -0.0380 -0.0045 + 0.0000 0.0000 0.0000 0.0000 -0.0169 + 0.0000 0.0000 -0.0042 0.0012 0.0000 + 0.0000 + 66. (0.07677) BD*( 1) C 2- C 3 + ( 52.95%) 0.7276* C 2 s( 33.39%)p 1.99( 66.52%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5776 -0.0172 0.0005 0.0005 + 0.7399 0.0011 0.0016 0.3430 0.0070 + 0.0069 0.0000 0.0000 0.0000 0.0198 + 0.0081 0.0000 0.0000 0.0000 0.0000 + 0.0118 -0.0025 -0.0088 -0.0038 0.0000 + -0.0083 -0.0060 0.0000 0.0000 -0.0023 + 0.0111 + ( 47.05%) -0.6860* C 3 s( 29.54%)p 2.38( 70.32%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5434 0.0104 0.0034 -0.0002 + -0.6680 -0.0234 0.0119 -0.5062 0.0035 + -0.0008 -0.0004 0.0000 0.0000 0.0221 + -0.0045 0.0000 0.0000 0.0000 0.0000 + 0.0136 0.0014 -0.0168 -0.0008 0.0000 + 0.0148 0.0079 0.0000 0.0000 0.0016 + -0.0133 + 67. (0.08474) BD*( 1) C 2- C 11 + ( 52.39%) 0.7238* C 2 s( 32.91%)p 2.03( 66.96%)d 0.00( 0.10%) + f 0.00( 0.03%) + 0.0000 0.5729 -0.0284 -0.0036 -0.0005 + -0.6672 -0.0058 -0.0012 0.4735 0.0104 + 0.0117 0.0001 0.0000 0.0000 -0.0260 + -0.0111 0.0000 0.0000 0.0000 0.0000 + 0.0032 -0.0043 -0.0122 -0.0052 0.0000 + 0.0090 -0.0097 0.0000 0.0000 0.0079 + 0.0102 + ( 47.61%) -0.6900* C 11 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.5038 0.0066 -0.0014 0.0000 + 0.6394 -0.0216 -0.0031 -0.5796 -0.0002 + -0.0040 -0.0005 0.0000 0.0000 -0.0168 + -0.0080 0.0000 0.0000 0.0000 0.0000 + 0.0040 -0.0001 -0.0205 -0.0026 0.0000 + -0.0094 0.0004 0.0000 0.0000 -0.0043 + -0.0069 + 68. (0.02187) BD*( 1) C 3- C 4 + ( 48.99%) 0.6999* C 3 s( 36.65%)p 1.73( 63.22%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6052 -0.0150 -0.0025 -0.0001 + 0.7304 -0.0040 -0.0025 -0.3137 0.0170 + -0.0040 0.0001 0.0000 0.0000 -0.0095 + 0.0065 0.0000 0.0000 0.0000 0.0000 + 0.0192 -0.0027 -0.0142 0.0016 0.0000 + -0.0165 0.0051 0.0000 0.0000 0.0071 + -0.0166 + ( 51.01%) -0.7142* C 4 s( 34.95%)p 1.86( 64.84%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5912 -0.0060 -0.0009 -0.0001 + -0.7664 0.0184 0.0002 0.2460 0.0138 + -0.0042 -0.0001 0.0000 0.0000 -0.0261 + -0.0002 0.0000 0.0000 0.0000 0.0000 + 0.0194 -0.0034 -0.0234 -0.0008 0.0000 + 0.0141 -0.0062 0.0000 0.0000 -0.0106 + 0.0104 + 69. (0.02480) BD*( 1) C 3- C 9 + ( 49.30%) 0.7022* C 3 s( 33.64%)p 1.97( 66.19%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5800 -0.0007 -0.0003 0.0002 + -0.1361 0.0009 0.0028 0.8021 -0.0035 + 0.0042 0.0001 0.0000 0.0000 -0.0090 + 0.0020 0.0000 0.0000 0.0000 0.0000 + -0.0226 0.0055 -0.0247 -0.0027 0.0000 + 0.0037 -0.0170 0.0000 0.0000 0.0089 + -0.0105 + ( 50.70%) -0.7120* C 9 s( 32.51%)p 2.07( 67.35%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.5701 0.0080 -0.0008 0.0002 + 0.1896 -0.0017 0.0021 -0.7984 0.0099 + 0.0002 -0.0002 0.0000 0.0000 -0.0106 + 0.0025 0.0000 0.0000 0.0000 0.0000 + -0.0189 0.0044 -0.0225 -0.0049 0.0000 + -0.0036 0.0160 0.0000 0.0000 -0.0060 + 0.0119 + 70. (0.35733) BD*( 2) C 3- C 9 + ( 46.56%) 0.6824* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.04%) + f 0.00( 0.06%) + 0.0000 0.0001 0.0000 0.0000 0.0000 + -0.0003 0.0000 0.0000 -0.0002 0.0000 + 0.0000 0.9995 -0.0018 -0.0061 0.0000 + 0.0000 -0.0087 -0.0050 0.0157 -0.0022 + 0.0000 0.0000 0.0000 0.0000 -0.0241 + 0.0000 0.0000 0.0046 -0.0026 0.0000 + 0.0000 + ( 53.44%) -0.7310* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0002 0.0000 + 0.0000 0.9995 0.0050 0.0068 0.0000 + 0.0000 0.0094 -0.0023 -0.0190 -0.0002 + 0.0000 0.0000 0.0000 0.0000 -0.0213 + 0.0000 0.0000 0.0004 0.0056 0.0000 + 0.0000 + 71. (0.02480) BD*( 1) C 4- C 5 + ( 50.03%) 0.7073* C 4 s( 35.94%)p 1.78( 63.84%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 -0.5994 0.0092 0.0049 0.0002 + -0.6224 0.0240 -0.0056 -0.5002 -0.0153 + 0.0026 -0.0002 0.0000 0.0000 -0.0317 + 0.0033 0.0000 0.0000 0.0000 0.0000 + 0.0081 0.0060 0.0246 0.0012 0.0000 + 0.0114 0.0117 0.0000 0.0000 0.0070 + -0.0150 + ( 49.97%) -0.7069* C 5 s( 38.69%)p 1.58( 61.17%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6220 0.0083 0.0031 0.0001 + 0.5423 -0.0035 0.0011 0.5630 -0.0233 + 0.0024 0.0001 0.0000 0.0000 -0.0191 + 0.0116 0.0000 0.0000 0.0000 0.0000 + -0.0053 -0.0006 0.0185 0.0028 0.0000 + -0.0113 -0.0114 0.0000 0.0000 -0.0105 + 0.0107 + 72. (0.33422) BD*( 2) C 4- C 5 + ( 54.88%) 0.7408* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0002 0.0000 + 0.0000 0.9995 -0.0035 0.0081 0.0000 + 0.0000 0.0028 -0.0061 0.0212 -0.0035 + 0.0000 0.0000 0.0000 0.0000 -0.0208 + 0.0000 0.0000 0.0014 0.0006 0.0000 + 0.0000 + ( 45.12%) -0.6717* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9995 0.0035 0.0165 0.0000 + 0.0000 -0.0020 -0.0123 -0.0065 -0.0008 + 0.0000 0.0000 0.0000 0.0000 -0.0246 + 0.0000 0.0000 0.0009 -0.0005 0.0000 + 0.0000 + 73. (0.01480) BD*( 1) C 4- H 15 + ( 37.65%) 0.6136* C 4 s( 28.94%)p 2.45( 70.97%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5378 -0.0100 -0.0056 -0.0002 + -0.1487 -0.0084 -0.0012 0.8290 0.0148 + -0.0087 0.0001 0.0000 0.0000 0.0053 + -0.0028 0.0000 0.0000 0.0000 0.0000 + 0.0170 -0.0059 0.0125 -0.0002 0.0000 + 0.0032 -0.0166 0.0000 0.0000 0.0060 + -0.0101 + ( 62.35%) -0.7896* H 15 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0027 0.0008 0.0039 -0.0279 + 0.0000 + 74. (0.03023) BD*( 1) C 5-Br 6 + ( 51.07%) 0.7146* C 5 s( 22.95%)p 3.34( 76.62%)d 0.01( 0.34%) + f 0.00( 0.08%) + 0.0000 0.4785 0.0198 0.0110 0.0001 + 0.8313 0.0210 -0.0283 -0.2717 -0.0069 + 0.0087 0.0001 0.0000 0.0000 -0.0257 + -0.0013 0.0000 0.0000 0.0000 0.0000 + 0.0362 0.0023 -0.0370 0.0090 0.0000 + -0.0216 0.0070 0.0000 0.0000 0.0110 + -0.0146 + ( 48.93%) -0.6995*Br 6 s( 13.71%)p 6.28( 86.05%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3689 0.0313 + 0.0000 0.0000 0.0000 -0.8807 -0.0440 + -0.0035 0.0000 0.0000 0.2877 0.0147 + 0.0009 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.0000 -0.0249 0.0020 -0.0012 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0332 + 0.0032 0.0015 0.0000 -0.0226 0.0028 + -0.0009 0.0000 0.0074 -0.0024 0.0000 + 0.0000 -0.0057 0.0080 + 75. (0.02765) BD*( 1) C 5- C 7 + ( 49.76%) 0.7054* C 5 s( 38.14%)p 1.62( 61.72%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6175 -0.0087 -0.0055 -0.0002 + -0.1011 -0.0116 0.0004 0.7788 -0.0184 + 0.0065 0.0001 0.0000 0.0000 -0.0131 + 0.0023 0.0000 0.0000 0.0000 0.0000 + -0.0169 0.0107 -0.0177 -0.0028 0.0000 + 0.0022 -0.0165 0.0000 0.0000 0.0057 + -0.0140 + ( 50.24%) -0.7088* C 7 s( 35.47%)p 1.81( 64.31%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5956 -0.0052 -0.0041 -0.0001 + 0.1821 -0.0269 0.0031 -0.7804 0.0078 + 0.0018 0.0000 0.0000 0.0000 -0.0022 + 0.0059 0.0000 0.0000 0.0000 0.0000 + -0.0327 0.0000 -0.0226 -0.0008 0.0000 + -0.0025 0.0163 0.0000 0.0000 -0.0111 + 0.0129 + 76. (0.01373) BD*( 1) C 7- C 8 + ( 49.87%) 0.7062* C 7 s( 36.29%)p 1.75( 63.50%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6023 -0.0115 0.0009 0.0000 + -0.7433 0.0079 0.0044 0.2854 -0.0301 + 0.0031 -0.0001 0.0000 0.0000 -0.0126 + 0.0038 0.0000 0.0000 0.0000 0.0000 + 0.0295 0.0009 -0.0233 -0.0019 0.0000 + 0.0151 -0.0047 0.0000 0.0000 -0.0054 + 0.0147 + ( 50.13%) -0.7080* C 8 s( 35.73%)p 1.79( 64.09%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.5977 -0.0102 -0.0002 -0.0001 + 0.7626 -0.0249 0.0007 -0.2418 -0.0182 + 0.0041 0.0000 0.0000 0.0000 -0.0239 + -0.0016 0.0000 0.0000 0.0000 0.0000 + 0.0142 -0.0051 -0.0213 -0.0024 0.0000 + -0.0141 0.0057 0.0000 0.0000 0.0106 + -0.0106 + 77. (0.29832) BD*( 2) C 7- C 8 + ( 51.24%) 0.7158* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9994 0.0134 0.0101 0.0000 + 0.0000 -0.0182 0.0044 -0.0068 -0.0024 + 0.0000 0.0000 0.0000 0.0000 -0.0212 + 0.0000 0.0000 -0.0010 -0.0030 0.0000 + 0.0000 + ( 48.76%) -0.6983* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 -0.0001 0.0000 + 0.0000 0.9995 0.0133 0.0113 0.0000 + 0.0000 0.0080 -0.0050 -0.0156 0.0009 + 0.0000 0.0000 0.0000 0.0000 -0.0203 + 0.0000 0.0000 0.0018 0.0023 0.0000 + 0.0000 + 78. (0.01264) BD*( 1) C 7- H 16 + ( 38.50%) 0.6205* C 7 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5297 -0.0125 -0.0033 0.0000 + -0.6415 -0.0169 0.0050 -0.5535 -0.0082 + 0.0027 -0.0002 0.0000 0.0000 -0.0200 + 0.0049 0.0000 0.0000 0.0000 0.0000 + -0.0027 0.0015 0.0116 -0.0002 0.0000 + 0.0130 0.0110 0.0000 0.0000 0.0052 + -0.0093 + ( 61.50%) -0.7842* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0224 0.0180 + 0.0000 + 79. (0.02010) BD*( 1) C 8- C 9 + ( 50.69%) 0.7120* C 8 s( 35.87%)p 1.78( 63.94%)d 0.00( 0.15%) + f 0.00( 0.05%) + 0.0000 0.5989 -0.0036 -0.0017 0.0000 + -0.6261 0.0258 0.0021 -0.4966 -0.0057 + 0.0042 -0.0001 0.0000 0.0000 0.0301 + -0.0010 0.0000 0.0000 0.0000 0.0000 + -0.0008 -0.0027 -0.0230 -0.0026 0.0000 + 0.0107 0.0101 0.0000 0.0000 0.0045 + -0.0147 + ( 49.31%) -0.7022* C 9 s( 36.15%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6012 -0.0089 -0.0020 0.0000 + 0.5652 0.0128 -0.0019 0.5632 -0.0171 + 0.0025 0.0002 0.0000 0.0000 0.0208 + -0.0048 0.0000 0.0000 0.0000 0.0000 + 0.0070 0.0030 -0.0147 -0.0010 0.0000 + -0.0133 -0.0106 0.0000 0.0000 -0.0119 + 0.0121 + 80. (0.01412) BD*( 1) C 8- H 17 + ( 38.96%) 0.6242* C 8 s( 28.26%)p 2.54( 71.66%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5314 -0.0114 -0.0018 -0.0001 + 0.1524 0.0058 -0.0023 -0.8325 -0.0161 + 0.0062 -0.0001 0.0000 0.0000 0.0075 + -0.0015 0.0000 0.0000 0.0000 0.0000 + 0.0160 -0.0058 0.0106 -0.0004 0.0000 + -0.0030 0.0163 0.0000 0.0000 -0.0055 + 0.0092 + ( 61.04%) -0.7813* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 -0.0050 0.0277 + 0.0000 + 81. (0.01891) BD*( 1) C 9- C 10 + ( 49.81%) 0.7058* C 9 s( 31.18%)p 2.20( 68.70%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5584 0.0004 0.0033 -0.0003 + -0.8020 -0.0138 0.0092 0.2083 -0.0140 + 0.0053 0.0000 0.0000 0.0000 -0.0029 + 0.0056 0.0000 0.0000 0.0000 0.0000 + 0.0186 -0.0032 -0.0155 -0.0025 0.0000 + 0.0179 -0.0020 0.0000 0.0000 -0.0116 + 0.0073 + ( 50.19%) -0.7084* C 10 s( 27.12%)p 2.68( 72.75%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5207 -0.0104 -0.0003 0.0001 + 0.8473 0.0085 0.0002 -0.0967 0.0126 + 0.0022 -0.0001 0.0000 0.0000 -0.0112 + -0.0029 0.0000 0.0000 0.0000 0.0000 + 0.0223 -0.0034 -0.0217 -0.0039 0.0000 + -0.0067 0.0085 0.0000 0.0000 0.0080 + -0.0013 + 82. (0.02004) BD*( 1) C 10- C 11 + ( 50.06%) 0.7075* C 10 s( 27.24%)p 2.66( 72.59%)d 0.01( 0.14%) + f 0.00( 0.03%) + 0.0000 0.5219 -0.0004 -0.0002 -0.0001 + -0.4064 -0.0037 -0.0040 -0.7488 0.0057 + 0.0058 0.0000 0.0000 0.0000 0.0157 + -0.0053 0.0000 0.0000 0.0000 0.0000 + -0.0223 -0.0013 -0.0253 -0.0033 0.0000 + -0.0024 0.0130 0.0000 0.0000 0.0099 + -0.0001 + ( 49.94%) -0.7067* C 11 s( 26.83%)p 2.72( 73.10%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 0.5179 -0.0128 -0.0010 0.0001 + 0.3130 0.0024 -0.0089 0.7955 0.0051 + 0.0025 0.0000 0.0000 0.0000 0.0107 + 0.0063 0.0000 0.0000 0.0000 0.0000 + -0.0020 -0.0078 -0.0172 -0.0044 0.0000 + -0.0092 -0.0064 0.0000 0.0000 -0.0061 + -0.0012 + 83. (0.01491) BD*( 1) C 10- H 18 + ( 38.89%) 0.6236* C 10 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4772 -0.0046 -0.0001 0.0000 + 0.2402 0.0025 0.0018 -0.4627 -0.0007 + -0.0037 0.7068 -0.0053 -0.0009 0.0033 + -0.0034 -0.0064 0.0021 0.0180 -0.0030 + 0.0022 -0.0025 -0.0171 -0.0015 -0.0026 + 0.0041 -0.0081 -0.0013 -0.0014 -0.0067 + 0.0012 + ( 61.11%) -0.7817* H 18 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0028 0.0001 -0.0089 0.0167 + -0.0254 + 84. (0.01491) BD*( 1) C 10- H 19 + ( 38.89%) 0.6236* C 10 s( 22.78%)p 3.39( 77.14%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4772 -0.0046 -0.0001 0.0000 + 0.2401 0.0025 0.0018 -0.4626 -0.0007 + -0.0037 -0.7069 0.0053 0.0009 0.0033 + -0.0034 0.0064 -0.0021 -0.0180 0.0030 + 0.0022 -0.0025 -0.0171 -0.0015 0.0026 + 0.0041 -0.0081 0.0013 0.0014 -0.0067 + 0.0012 + ( 61.11%) -0.7817* H 19 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0028 0.0001 -0.0089 0.0167 + 0.0254 + 85. (0.01269) BD*( 1) C 11- C 12 + ( 47.92%) 0.6923* C 11 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 -0.4882 -0.0015 -0.0010 0.0001 + 0.4961 -0.0100 -0.0114 0.1226 -0.0006 + -0.0025 0.7067 0.0074 0.0097 -0.0039 + -0.0018 -0.0061 -0.0100 -0.0048 -0.0023 + -0.0174 -0.0003 -0.0023 -0.0056 -0.0049 + 0.0059 0.0017 0.0041 0.0004 0.0092 + 0.0059 + ( 52.08%) -0.7217* C 12 s( 24.53%)p 3.07( 75.30%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 -0.4952 -0.0088 -0.0035 0.0002 + -0.7095 -0.0074 0.0033 -0.1380 -0.0028 + 0.0019 -0.4799 0.0136 0.0073 -0.0051 + 0.0013 0.0243 -0.0050 -0.0106 -0.0014 + -0.0208 -0.0009 -0.0155 -0.0079 -0.0012 + -0.0050 -0.0067 -0.0121 -0.0012 -0.0004 + -0.0045 + 86. (0.01269) BD*( 1) C 11- C 14 + ( 47.92%) 0.6922* C 11 s( 23.85%)p 3.19( 76.08%)d 0.00( 0.05%) + f 0.00( 0.02%) + 0.0000 -0.4883 -0.0015 -0.0010 0.0001 + 0.4954 -0.0100 -0.0114 0.1230 -0.0006 + -0.0025 -0.7071 -0.0074 -0.0097 -0.0038 + -0.0018 0.0061 0.0100 0.0048 0.0023 + -0.0174 -0.0003 -0.0023 -0.0056 0.0049 + 0.0059 0.0017 -0.0041 -0.0005 0.0092 + 0.0059 + ( 52.08%) -0.7217* C 14 s( 24.53%)p 3.07( 75.30%)d 0.01( 0.15%) + f 0.00( 0.02%) + 0.0000 -0.4952 -0.0088 -0.0035 0.0002 + -0.7091 -0.0074 -0.0032 -0.1382 -0.0028 + 0.0019 0.4804 -0.0136 -0.0073 -0.0051 + 0.0013 0.0243 0.0050 0.0107 0.0014 + -0.0208 -0.0009 -0.0155 -0.0079 0.0012 + -0.0050 -0.0067 0.0121 0.0012 -0.0004 + -0.0045 + 87. (0.00183) BD*( 1) C 12- C 13 + ( 49.87%) 0.7062* C 12 s( 25.55%)p 2.91( 74.29%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5054 -0.0088 0.0004 0.0002 + -0.7033 -0.0167 -0.0075 0.1587 0.0017 + 0.0016 0.4717 -0.0125 -0.0066 -0.0052 + 0.0008 0.0214 -0.0034 0.0115 0.0024 + 0.0157 0.0004 0.0191 0.0104 0.0023 + -0.0054 0.0068 0.0109 -0.0016 0.0001 + 0.0039 + ( 50.13%) -0.7080* C 13 s( 25.22%)p 2.96( 74.62%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 0.5022 -0.0054 0.0015 0.0002 + 0.4736 0.0150 -0.0079 -0.1475 0.0042 + -0.0010 -0.7068 0.0153 -0.0024 -0.0116 + -0.0023 0.0213 -0.0050 0.0043 0.0014 + 0.0251 0.0083 0.0052 -0.0043 0.0035 + 0.0072 -0.0023 -0.0041 0.0017 0.0084 + -0.0077 + 88. (0.01284) BD*( 1) C 12- H 20 + ( 39.66%) 0.6297* C 12 s( 25.59%)p 2.90( 74.32%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 -0.5059 0.0057 0.0025 0.0000 + -0.0153 0.0024 0.0023 -0.5141 0.0094 + 0.0010 0.6918 -0.0001 0.0046 -0.0031 + -0.0009 -0.0011 0.0003 0.0194 -0.0036 + 0.0136 0.0013 -0.0071 0.0055 0.0046 + -0.0002 -0.0090 -0.0081 0.0001 0.0000 + -0.0022 + ( 60.34%) -0.7768* H 20 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0018 0.0001 0.0007 0.0183 + -0.0268 + 89. (0.01208) BD*( 1) C 12- H 21 + ( 38.82%) 0.6230* C 12 s( 24.20%)p 3.13( 75.70%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4919 -0.0058 0.0005 0.0001 + 0.0071 -0.0005 0.0032 0.8309 -0.0058 + -0.0013 0.2576 0.0110 0.0067 0.0021 + 0.0005 0.0001 0.0002 -0.0037 0.0056 + 0.0262 -0.0001 0.0099 -0.0008 0.0005 + 0.0000 -0.0016 -0.0097 0.0007 -0.0001 + -0.0060 + ( 61.18%) -0.7822* H 21 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0023 0.0000 0.0013 -0.0315 + -0.0083 + 90. (0.00183) BD*( 1) C 13- C 14 + ( 50.13%) 0.7080* C 13 s( 25.22%)p 2.96( 74.62%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 -0.5022 0.0054 -0.0015 -0.0002 + -0.4743 -0.0150 0.0079 0.1478 -0.0042 + 0.0010 -0.7063 0.0153 -0.0024 0.0116 + 0.0023 0.0213 -0.0050 0.0043 0.0014 + -0.0251 -0.0083 -0.0052 0.0043 0.0035 + -0.0072 0.0023 -0.0041 0.0017 -0.0084 + 0.0077 + ( 49.87%) -0.7062* C 14 s( 25.55%)p 2.91( 74.29%)d 0.01( 0.14%) + f 0.00( 0.02%) + 0.0000 -0.5054 0.0088 -0.0004 -0.0002 + 0.7037 0.0167 -0.0075 -0.1589 -0.0017 + -0.0016 0.4711 -0.0125 -0.0066 0.0052 + -0.0008 -0.0214 -0.0034 0.0116 0.0024 + -0.0158 -0.0004 -0.0190 -0.0104 0.0023 + 0.0053 -0.0068 0.0109 -0.0016 -0.0001 + -0.0040 + 91. (0.01272) BD*( 1) C 13- H 22 + ( 39.41%) 0.6278* C 13 s( 25.66%)p 2.89( 74.25%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 -0.5066 0.0013 0.0025 0.0002 + 0.6949 0.0061 0.0062 0.5094 0.0089 + -0.0006 -0.0002 0.0000 0.0000 -0.0196 + 0.0039 0.0000 0.0000 0.0000 0.0000 + 0.0001 0.0050 0.0167 -0.0013 0.0000 + -0.0094 -0.0006 0.0000 0.0000 -0.0015 + 0.0095 + ( 60.59%) -0.7784* H 22 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0017 0.0002 -0.0260 -0.0172 + 0.0000 + 92. (0.01186) BD*( 1) C 13- H 23 + ( 40.02%) 0.6326* C 13 s( 23.76%)p 3.20( 76.13%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4874 -0.0101 0.0000 0.0002 + 0.2558 -0.0110 0.0053 -0.8341 -0.0053 + 0.0017 -0.0003 0.0000 0.0000 0.0032 + -0.0062 0.0000 0.0000 0.0000 0.0000 + 0.0221 -0.0011 0.0187 0.0005 0.0000 + -0.0077 0.0058 0.0000 0.0000 -0.0058 + 0.0031 + ( 59.98%) -0.7745* H 23 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0017 0.0001 -0.0103 0.0300 + 0.0000 + 93. (0.01284) BD*( 1) C 14- H 24 + ( 39.66%) 0.6297* C 14 s( 25.59%)p 2.90( 74.32%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 -0.5059 0.0057 0.0025 0.0000 + -0.0160 0.0024 -0.0023 -0.5138 0.0094 + 0.0010 -0.6920 0.0001 -0.0046 -0.0031 + -0.0009 -0.0011 -0.0003 -0.0194 0.0036 + 0.0136 0.0013 -0.0071 0.0055 -0.0046 + -0.0002 -0.0090 0.0081 -0.0001 0.0001 + -0.0022 + ( 60.34%) -0.7768* H 24 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0018 0.0001 0.0007 0.0183 + 0.0268 + 94. (0.01208) BD*( 1) C 14- H 25 + ( 38.82%) 0.6230* C 14 s( 24.20%)p 3.13( 75.70%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4919 -0.0058 0.0005 0.0001 + 0.0069 -0.0006 -0.0032 0.8310 -0.0058 + -0.0013 -0.2573 -0.0110 -0.0067 0.0021 + 0.0005 0.0001 -0.0002 0.0037 -0.0056 + 0.0262 -0.0001 0.0099 -0.0008 -0.0005 + -0.0001 -0.0016 0.0097 -0.0007 -0.0001 + -0.0060 + ( 61.18%) -0.7822* H 25 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0023 0.0000 0.0013 -0.0316 + 0.0082 + 95. (0.00280) RY ( 1) O 1 s( 0.70%)p99.99( 97.25%)d 2.91( 2.04%) + f 0.01( 0.01%) + 0.0000 -0.0006 0.0830 0.0111 0.0025 + -0.0151 0.9768 0.0974 0.0002 -0.0924 + 0.0111 0.0000 0.0000 0.0000 -0.0483 + -0.1284 -0.0001 0.0001 0.0000 0.0000 + -0.0316 -0.0218 0.0096 -0.0034 0.0000 + -0.0048 -0.0037 0.0000 -0.0001 -0.0044 + -0.0022 + 96. (0.00078) RY ( 2) O 1 s( 0.00%)p 1.00( 98.24%)d 0.02( 1.73%) + f 0.00( 0.03%) + 0.0000 0.0000 0.0006 0.0003 0.0000 + 0.0000 0.0000 -0.0001 0.0000 0.0007 + 0.0003 0.0131 0.9900 0.0454 -0.0002 + 0.0000 -0.0774 -0.0006 0.0023 -0.1065 + 0.0000 0.0001 -0.0002 0.0002 -0.0039 + 0.0000 -0.0001 -0.0139 -0.0066 0.0000 + 0.0000 + 97. (0.00032) RY ( 3) O 1 s( 77.99%)p 0.18( 14.41%)d 0.09( 6.86%) + f 0.01( 0.75%) + 0.0000 -0.0002 0.8831 -0.0041 0.0015 + 0.0003 -0.1065 0.0454 0.0140 -0.3046 + 0.1943 0.0000 -0.0003 -0.0004 0.0276 + -0.0020 0.0000 0.0000 0.0002 0.0001 + 0.1473 0.0187 0.2118 -0.0298 0.0002 + -0.0125 -0.0442 0.0001 -0.0001 -0.0089 + 0.0727 + 98. (0.00009) RY ( 4) O 1 s( 5.06%)p 0.80( 4.05%)d17.65( 89.26%) + f 0.32( 1.64%) + 99. (0.00008) RY ( 5) O 1 s( 0.00%)p 1.00( 0.60%)d99.99( 98.34%) + f 1.76( 1.06%) + 100. (0.00005) RY ( 6) O 1 s( 14.84%)p 1.32( 19.60%)d 4.35( 64.56%) + f 0.07( 1.00%) + 101. (0.00003) RY ( 7) O 1 s( 12.59%)p 4.19( 52.77%)d 2.68( 33.68%) + f 0.08( 0.97%) + 102. (0.00001) RY ( 8) O 1 s( 14.20%)p 4.42( 62.80%)d 1.30( 18.51%) + f 0.32( 4.49%) + 103. (0.00001) RY ( 9) O 1 s( 16.89%)p 0.76( 12.85%)d 3.46( 58.43%) + f 0.70( 11.83%) + 104. (0.00000) RY (10) O 1 s( 0.00%)p 1.00( 1.10%)d86.02( 94.37%) + f 4.14( 4.54%) + 105. (0.00000) RY (11) O 1 s( 0.37%)p99.99( 89.87%)d19.19( 7.19%) + f 6.83( 2.56%) + 106. (0.00000) RY (12) O 1 s( 0.00%)p 1.00( 83.10%)d 0.08( 6.39%) + f 0.13( 10.51%) + 107. (0.00000) RY (13) O 1 s( 5.02%)p 0.13( 0.67%)d 6.82( 34.27%) + f11.95( 60.04%) + 108. (0.00000) RY (14) O 1 s( 40.51%)p 0.64( 25.89%)d 0.46( 18.75%) + f 0.37( 14.86%) + 109. (0.00000) RY (15) O 1 s( 0.00%)p 1.00( 1.14%)d85.10( 96.79%) + f 1.82( 2.07%) + 110. (0.00000) RY (16) O 1 s( 0.00%)p 1.00( 6.71%)d 9.61( 64.48%) + f 4.30( 28.81%) + 111. (0.00000) RY (17) O 1 s( 12.20%)p 0.12( 1.49%)d 5.99( 73.15%) + f 1.08( 13.16%) + 112. (0.00000) RY (18) O 1 s( 46.35%)p 0.07( 3.07%)d 0.91( 42.37%) + f 0.18( 8.21%) + 113. (0.00000) RY (19) O 1 s( 31.31%)p 0.02( 0.50%)d 1.94( 60.90%) + f 0.23( 7.29%) + 114. (0.00000) RY (20) O 1 s( 0.00%)p 1.00( 0.68%)d 8.09( 5.50%) + f99.99( 93.82%) + 115. (0.00000) RY (21) O 1 s( 1.80%)p 0.13( 0.23%)d 1.77( 3.19%) + f52.67( 94.78%) + 116. (0.00000) RY (22) O 1 s( 10.02%)p 0.59( 5.96%)d 3.53( 35.34%) + f 4.86( 48.69%) + 117. (0.00000) RY (23) O 1 s( 0.01%)p 1.00( 7.91%)d 0.69( 5.47%) + f10.96( 86.62%) + 118. (0.00000) RY (24) O 1 s( 0.00%)p 1.00( 0.85%)d31.37( 26.61%) + f85.51( 72.54%) + 119. (0.00000) RY (25) O 1 s( 3.59%)p 1.66( 5.96%)d 3.20( 11.48%) + f22.00( 78.97%) + 120. (0.00000) RY (26) O 1 s( 6.64%)p 0.52( 3.47%)d 5.90( 39.14%) + f 7.65( 50.75%) + 121. (0.01404) RY ( 1) C 2 s( 19.16%)p 4.19( 80.21%)d 0.02( 0.41%) + f 0.01( 0.22%) + 0.0000 -0.0407 0.4314 -0.0618 0.0014 + 0.0043 0.0653 -0.0032 0.0636 0.8899 + -0.0440 -0.0001 -0.0004 0.0000 -0.0045 + 0.0016 0.0000 0.0000 -0.0001 0.0001 + 0.0157 0.0498 0.0097 0.0358 0.0000 + -0.0009 0.0311 -0.0001 0.0000 0.0059 + 0.0345 + 122. (0.00349) RY ( 2) C 2 s( 0.08%)p99.99( 65.61%)d99.99( 34.02%) + f 3.55( 0.29%) + 0.0000 -0.0004 -0.0057 0.0187 0.0205 + -0.0129 -0.8015 0.0941 -0.0017 0.0685 + 0.0000 0.0000 0.0000 0.0000 0.5517 + -0.1135 -0.0003 -0.0003 0.0000 0.0000 + 0.1173 -0.0849 0.0385 0.0231 0.0000 + 0.0159 0.0109 0.0000 0.0000 0.0348 + -0.0358 + 123. (0.00145) RY ( 3) C 2 s( 33.37%)p 0.71( 23.76%)d 1.25( 41.66%) + f 0.04( 1.21%) + 0.0000 0.0066 0.5770 -0.0257 0.0077 + -0.0127 0.2923 0.1964 0.0453 -0.3214 + -0.0896 0.0006 -0.0062 -0.0010 0.4577 + -0.2713 0.0013 0.0002 0.0114 0.0047 + -0.2011 0.3023 0.0258 0.0305 0.0005 + 0.0300 0.0294 -0.0008 0.0003 0.0904 + -0.0467 + 124. (0.00140) RY ( 4) C 2 s( 0.01%)p 1.00( 19.57%)d 4.08( 79.81%) + f 0.03( 0.61%) + 0.0000 0.0001 0.0072 -0.0004 0.0000 + -0.0002 0.0049 0.0028 0.0006 -0.0039 + -0.0018 -0.0413 0.4342 0.0736 0.0072 + -0.0041 -0.1157 -0.0293 -0.8174 -0.3401 + -0.0022 0.0041 0.0005 0.0005 -0.0352 + 0.0004 0.0004 0.0664 -0.0213 0.0013 + -0.0009 + 125. (0.00094) RY ( 5) C 2 s( 20.89%)p 1.42( 29.61%)d 2.34( 48.89%) + f 0.03( 0.61%) + 0.0000 -0.0025 0.4532 0.0503 -0.0314 + 0.0173 -0.4917 -0.1139 0.0293 -0.1816 + 0.0848 -0.0001 0.0014 0.0002 -0.5035 + 0.1700 0.0010 0.0003 -0.0012 -0.0005 + -0.3877 0.2141 -0.0795 -0.0629 -0.0001 + -0.0201 -0.0361 0.0001 -0.0001 -0.0665 + 0.0032 + 126. (0.00056) RY ( 6) C 2 s( 0.00%)p 1.00( 23.13%)d 3.28( 75.86%) + f 0.04( 1.01%) + 0.0000 0.0000 -0.0001 0.0003 0.0002 + -0.0001 0.0007 -0.0006 0.0000 0.0003 + -0.0002 -0.0041 0.4808 0.0102 0.0013 + -0.0003 0.7864 0.3479 0.0795 0.1132 + 0.0007 -0.0003 -0.0001 0.0001 0.0107 + 0.0001 0.0002 -0.0870 -0.0495 0.0001 + -0.0003 + 127. (0.00021) RY ( 7) C 2 s( 11.30%)p 1.15( 13.02%)d 5.82( 65.80%) + f 0.87( 9.88%) + 0.0000 -0.0006 0.2627 0.2096 0.0111 + -0.0040 0.1204 -0.0303 0.0006 -0.0334 + 0.3371 0.0000 0.0011 0.0004 0.1378 + 0.1062 -0.0010 -0.0005 0.0001 0.0008 + -0.1231 -0.6843 -0.2220 -0.3083 -0.0002 + 0.0694 -0.2154 -0.0001 0.0001 0.0108 + -0.2178 + 128. (0.00015) RY ( 8) C 2 s( 42.02%)p 0.14( 5.81%)d 1.02( 42.92%) + f 0.22( 9.25%) + 0.0000 -0.0031 -0.3002 0.5744 -0.0098 + -0.0061 0.0467 0.0603 0.0027 0.1849 + -0.1341 0.0000 0.0024 0.0006 0.1899 + 0.2165 -0.0016 -0.0011 0.0014 0.0015 + -0.3305 0.3879 -0.1166 -0.2701 -0.0003 + 0.0392 -0.0286 0.0002 0.0003 -0.0554 + -0.2951 + 129. (0.00010) RY ( 9) C 2 s( 0.00%)p 1.00( 39.38%)d 1.45( 57.28%) + f 0.08( 3.34%) + 0.0000 0.0003 0.0036 0.0024 0.0003 + -0.0002 0.0007 -0.0057 0.0003 -0.0019 + -0.0020 -0.0058 0.6147 0.1258 0.0011 + 0.0038 -0.3008 -0.3747 0.1654 0.5608 + 0.0030 -0.0026 0.0052 0.0080 -0.1561 + -0.0049 0.0048 0.0030 0.0943 -0.0052 + -0.0009 + 130. (0.00010) RY (10) C 2 s( 13.53%)p 1.24( 16.73%)d 2.89( 39.06%) + f 2.27( 30.67%) + 0.0000 0.0172 0.2042 0.3053 0.0115 + -0.0194 0.0594 -0.3739 0.0166 -0.1045 + -0.1112 0.0001 -0.0094 -0.0016 0.1549 + 0.3339 0.0037 0.0061 -0.0021 -0.0092 + 0.1466 -0.1292 0.2832 0.3696 0.0031 + -0.2781 0.2636 0.0000 -0.0012 -0.3793 + -0.1265 + 131. (0.00006) RY (11) C 2 s( 10.60%)p 1.50( 15.90%)d 4.93( 52.24%) + f 2.01( 21.26%) + 132. (0.00006) RY (12) C 2 s( 0.00%)p 1.00( 46.95%)d 1.05( 49.34%) + f 0.08( 3.72%) + 133. (0.00004) RY (13) C 2 s( 11.28%)p 1.40( 15.78%)d 5.42( 61.12%) + f 1.05( 11.83%) + 134. (0.00003) RY (14) C 2 s( 0.00%)p 1.00( 3.83%)d10.99( 42.09%) + f14.11( 54.07%) + 135. (0.00003) RY (15) C 2 s( 2.17%)p33.48( 72.50%)d 8.05( 17.44%) + f 3.65( 7.90%) + 136. (0.00002) RY (16) C 2 s( 19.58%)p 2.51( 49.16%)d 1.30( 25.50%) + f 0.29( 5.75%) + 137. (0.00001) RY (17) C 2 s( 15.53%)p 0.45( 7.04%)d 1.60( 24.85%) + f 3.38( 52.58%) + 138. (0.00001) RY (18) C 2 s( 0.00%)p 1.00( 50.19%)d 0.77( 38.68%) + f 0.22( 11.13%) + 139. (0.00000) RY (19) C 2 s( 0.60%)p 3.37( 2.03%)d42.47( 25.54%) + f99.99( 71.83%) + 140. (0.00000) RY (20) C 2 s( 8.22%)p 0.35( 2.88%)d 2.94( 24.16%) + f 7.88( 64.75%) + 141. (0.00000) RY (21) C 2 s( 60.86%)p 0.00( 0.06%)d 0.51( 30.75%) + f 0.14( 8.34%) + 142. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 3.72%)d 4.38( 16.26%) + f21.54( 80.02%) + 143. (0.00000) RY (23) C 2 s( 28.84%)p 0.01( 0.18%)d 0.96( 27.76%) + f 1.50( 43.22%) + 144. (0.00000) RY (24) C 2 s( 0.00%)p 1.00( 11.74%)d 0.61( 7.15%) + f 6.91( 81.11%) + 145. (0.00000) RY (25) C 2 s( 0.00%)p 1.00( 1.67%)d20.01( 33.37%) + f38.95( 64.96%) + 146. (0.00000) RY (26) C 2 s( 1.77%)p 0.18( 0.31%)d21.26( 37.59%) + f34.11( 60.33%) + 147. (0.00681) RY ( 1) C 3 s( 0.96%)p98.88( 95.02%)d 4.01( 3.85%) + f 0.18( 0.17%) + 0.0000 -0.0022 -0.0061 0.0977 0.0040 + -0.0159 0.5129 0.0016 -0.0016 0.8267 + 0.0579 0.0000 -0.0001 0.0000 -0.0158 + 0.1571 0.0000 0.0001 0.0000 0.0000 + -0.0261 0.1114 -0.0159 -0.0152 0.0000 + -0.0116 -0.0219 0.0000 0.0000 0.0324 + 0.0069 + 148. (0.00228) RY ( 2) C 3 s( 1.23%)p71.25( 87.67%)d 8.34( 10.26%) + f 0.68( 0.84%) + 0.0000 -0.0191 0.0726 0.0814 0.0059 + 0.0112 -0.7772 0.1605 0.0154 0.4946 + 0.0430 0.0000 0.0001 -0.0001 -0.0325 + -0.2649 0.0001 0.0000 0.0002 0.0000 + 0.0117 0.1702 -0.0424 -0.0225 0.0000 + 0.0608 0.0191 0.0000 -0.0001 0.0657 + -0.0017 + 149. (0.00146) RY ( 3) C 3 s( 0.00%)p 1.00( 93.16%)d 0.07( 6.07%) + f 0.01( 0.77%) + 0.0000 0.0000 0.0006 0.0000 0.0000 + 0.0000 0.0001 0.0000 0.0000 -0.0001 + 0.0000 -0.0033 0.9476 -0.1834 0.0001 + 0.0002 -0.1565 -0.1868 -0.0213 -0.0300 + 0.0003 0.0003 -0.0003 -0.0002 -0.0643 + 0.0002 0.0000 0.0381 -0.0455 -0.0001 + -0.0001 + 150. (0.00103) RY ( 4) C 3 s( 85.32%)p 0.02( 1.65%)d 0.13( 10.76%) + f 0.03( 2.28%) + 0.0000 0.0017 0.9191 -0.0921 0.0007 + 0.0155 0.0838 0.0768 0.0071 -0.0546 + -0.0173 0.0000 -0.0006 -0.0001 -0.0107 + 0.0511 0.0008 0.0002 0.0007 0.0002 + 0.2659 0.1698 0.0619 0.0379 0.0002 + 0.0857 -0.0287 0.0000 -0.0001 0.0124 + -0.1202 + 151. (0.00048) RY ( 5) C 3 s( 0.00%)p 1.00( 0.67%)d99.99( 97.85%) + f 2.19( 1.47%) + 0.0000 0.0000 0.0005 -0.0002 0.0000 + 0.0000 -0.0003 -0.0013 0.0000 0.0001 + 0.0003 0.0164 0.0618 -0.0513 0.0006 + 0.0002 0.6488 -0.2030 -0.6386 0.3295 + -0.0014 -0.0001 0.0002 0.0001 0.0247 + -0.0003 0.0000 -0.1061 0.0537 0.0007 + 0.0002 + 152. (0.00043) RY ( 6) C 3 s( 0.15%)p99.99( 33.00%)d99.99( 62.58%) + f29.04( 4.27%) + 0.0000 -0.0029 0.0347 -0.0093 0.0131 + 0.0041 -0.2349 -0.4886 0.0079 0.0533 + -0.1822 0.0000 -0.0001 0.0002 0.6084 + 0.4791 -0.0009 0.0005 0.0008 -0.0004 + -0.0615 0.1355 0.0483 0.0414 0.0000 + -0.1128 -0.0625 0.0002 -0.0001 0.1614 + -0.0064 + 153. (0.00035) RY ( 7) C 3 s( 2.99%)p18.22( 54.55%)d 9.64( 28.87%) + f 4.54( 13.59%) + 0.0000 0.0089 0.1613 0.0518 -0.0340 + 0.0023 0.0613 -0.5340 -0.0228 -0.0803 + 0.4995 0.0000 -0.0001 0.0004 -0.1603 + -0.2915 -0.0023 0.0010 -0.0010 -0.0011 + -0.3413 0.2180 -0.1044 -0.0554 -0.0001 + 0.0132 -0.0481 -0.0003 -0.0002 0.2387 + 0.2765 + 154. (0.00028) RY ( 8) C 3 s( 15.24%)p 0.19( 2.83%)d 5.00( 76.19%) + f 0.38( 5.74%) + 0.0000 -0.0070 -0.2420 0.3061 -0.0064 + -0.0021 0.0410 -0.0011 0.0077 -0.1538 + 0.0540 0.0000 0.0001 0.0003 -0.0407 + 0.0866 0.0037 -0.0018 0.0031 0.0010 + 0.5931 0.5895 -0.2074 -0.1020 -0.0003 + 0.1030 -0.1461 0.0009 0.0012 -0.0246 + 0.1575 + 155. (0.00023) RY ( 9) C 3 s( 0.00%)p 1.00( 0.67%)d99.99( 88.30%) + f16.43( 11.02%) + 0.0000 0.0000 -0.0009 0.0015 0.0000 + 0.0000 -0.0001 0.0013 0.0001 -0.0006 + -0.0021 0.0093 -0.0489 -0.0650 -0.0006 + 0.0011 -0.5296 0.3480 -0.6859 -0.1051 + 0.0044 0.0026 -0.0004 0.0001 0.0732 + 0.0003 -0.0009 -0.2068 -0.2492 0.0003 + 0.0011 + 156. (0.00016) RY (10) C 3 s( 0.60%)p74.08( 44.75%)d30.83( 18.62%) + f59.63( 36.02%) + 0.0000 -0.0119 -0.0470 0.0479 0.0373 + 0.0131 0.0165 0.1306 0.0049 -0.0388 + 0.6546 0.0000 0.0000 -0.0007 0.4188 + -0.0186 -0.0004 0.0015 -0.0011 -0.0006 + -0.0215 0.0193 -0.0892 -0.0410 0.0003 + 0.0398 0.0159 -0.0009 -0.0006 -0.3166 + -0.5081 + 157. (0.00012) RY (11) C 3 s( 0.00%)p 1.00( 6.92%)d12.05( 83.39%) + f 1.40( 9.69%) + 0.0000 0.0000 -0.0001 0.0001 0.0000 + 0.0000 0.0000 0.0001 0.0000 -0.0001 + -0.0008 0.0060 0.1731 -0.1980 -0.0005 + 0.0001 0.4259 0.6723 0.0809 -0.4404 + -0.0004 -0.0002 -0.0001 -0.0001 0.0202 + 0.0000 0.0001 -0.2285 0.2105 0.0007 + 0.0007 + 158. (0.00007) RY (12) C 3 s( 50.87%)p 0.09( 4.61%)d 0.48( 24.44%) + f 0.39( 20.07%) + 159. (0.00005) RY (13) C 3 s( 6.24%)p 6.09( 38.01%)d 6.84( 42.67%) + f 2.10( 13.08%) + 160. (0.00004) RY (14) C 3 s( 0.29%)p99.99( 32.89%)d99.99( 48.90%) + f62.12( 17.92%) + 161. (0.00003) RY (15) C 3 s( 0.00%)p 1.00( 18.65%)d 4.35( 81.17%) + f 0.01( 0.18%) + 162. (0.00002) RY (16) C 3 s( 0.48%)p 2.71( 1.31%)d99.99( 83.23%) + f30.94( 14.98%) + 163. (0.00001) RY (17) C 3 s( 28.39%)p 0.05( 1.35%)d 2.01( 57.09%) + f 0.46( 13.17%) + 164. (0.00001) RY (18) C 3 s( 9.45%)p 0.16( 1.53%)d 1.60( 15.09%) + f 7.82( 73.93%) + 165. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 28.72%)d 0.54( 15.63%) + f 1.94( 55.65%) + 166. (0.00000) RY (20) C 3 s( 76.64%)p 0.00( 0.05%)d 0.11( 8.63%) + f 0.19( 14.67%) + 167. (0.00000) RY (21) C 3 s( 16.33%)p 0.01( 0.18%)d 2.98( 48.58%) + f 2.14( 34.91%) + 168. (0.00000) RY (22) C 3 s( 4.96%)p 0.13( 0.64%)d 2.24( 11.13%) + f16.79( 83.28%) + 169. (0.00000) RY (23) C 3 s( 0.00%)p 1.00( 5.20%)d 0.64( 3.33%) + f17.59( 91.47%) + 170. (0.00000) RY (24) C 3 s( 0.03%)p 6.67( 0.23%)d99.99( 48.82%) + f99.99( 50.92%) + 171. (0.00000) RY (25) C 3 s( 0.00%)p 1.00( 0.56%)d20.02( 11.31%) + f99.99( 88.13%) + 172. (0.00000) RY (26) C 3 s( 0.00%)p 1.00( 45.54%)d 0.28( 12.90%) + f 0.91( 41.56%) + 173. (0.00503) RY ( 1) C 4 s( 0.19%)p99.99( 89.67%)d51.33( 9.93%) + f 1.11( 0.21%) + 0.0000 -0.0053 -0.0203 0.0386 0.0027 + -0.0090 -0.5902 -0.0086 -0.0268 0.7398 + -0.0082 0.0000 0.0001 0.0000 -0.1330 + -0.1391 0.0000 -0.0001 0.0000 0.0000 + -0.0131 -0.2409 0.0582 0.0258 0.0000 + 0.0142 -0.0331 0.0000 0.0000 -0.0284 + -0.0058 + 174. (0.00269) RY ( 2) C 4 s( 0.32%)p99.99( 95.14%)d 8.70( 2.80%) + f 5.40( 1.74%) + 0.0000 0.0073 0.0556 -0.0059 -0.0063 + -0.0197 -0.7787 0.0017 0.0051 -0.5849 + -0.0486 0.0000 -0.0002 0.0000 -0.0655 + 0.1280 0.0000 0.0000 -0.0001 0.0000 + 0.0097 0.0845 0.0083 0.0040 0.0000 + 0.0118 0.0157 0.0000 0.0000 -0.1051 + -0.0772 + 175. (0.00124) RY ( 3) C 4 s( 0.00%)p 1.00( 92.15%)d 0.07( 6.55%) + f 0.01( 1.30%) + 0.0000 0.0000 0.0015 -0.0002 0.0000 + 0.0000 -0.0002 0.0003 0.0000 -0.0001 + -0.0001 0.0062 0.9408 0.1905 0.0001 + -0.0002 -0.0528 0.1191 -0.2203 0.0003 + 0.0002 0.0003 -0.0001 0.0000 -0.0439 + 0.0000 0.0000 0.0869 0.0596 0.0002 + 0.0002 + 176. (0.00109) RY ( 4) C 4 s( 83.88%)p 0.07( 5.62%)d 0.09( 7.48%) + f 0.04( 3.02%) + 0.0000 0.0008 0.9088 -0.1132 -0.0016 + -0.0008 -0.0140 0.2055 0.0068 0.0776 + -0.0880 0.0000 -0.0015 -0.0002 0.0375 + -0.1175 0.0001 -0.0003 0.0005 0.0000 + 0.1453 0.1957 -0.0083 -0.0117 0.0000 + -0.0373 -0.0295 -0.0001 -0.0001 0.1006 + 0.1334 + 177. (0.00038) RY ( 5) C 4 s( 1.65%)p29.78( 49.03%)d29.24( 48.14%) + f 0.72( 1.18%) + 0.0000 0.0092 0.0877 -0.0863 -0.0351 + 0.0015 -0.0324 -0.6660 -0.0054 0.1251 + 0.1732 0.0000 0.0000 -0.0001 0.2914 + 0.3372 0.0002 -0.0001 -0.0001 0.0000 + 0.4700 0.1359 0.1924 0.0797 0.0000 + 0.0288 0.0691 0.0000 0.0000 -0.0788 + -0.0019 + 178. (0.00031) RY ( 6) C 4 s( 0.00%)p 1.00( 1.73%)d55.79( 96.39%) + f 1.09( 1.88%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0003 0.0084 -0.1105 -0.0707 0.0001 + 0.0000 -0.5797 0.7765 0.0084 0.1575 + 0.0004 0.0000 -0.0001 0.0003 0.0671 + 0.0000 0.0001 -0.0756 0.0929 0.0000 + 0.0000 + 179. (0.00027) RY ( 7) C 4 s( 0.06%)p99.99( 9.16%)d99.99( 86.65%) + f65.94( 4.13%) + 0.0000 -0.0045 -0.0017 0.0090 0.0228 + -0.0420 -0.0830 0.2415 -0.0081 0.1225 + -0.0976 0.0000 -0.0001 0.0000 0.7804 + 0.2738 0.0001 0.0001 -0.0002 -0.0001 + -0.4171 0.0522 0.0711 0.0272 0.0001 + -0.0278 0.0056 0.0000 0.0001 -0.1948 + 0.0501 + 180. (0.00022) RY ( 8) C 4 s( 3.54%)p16.69( 59.08%)d 7.84( 27.74%) + f 2.72( 9.64%) + 0.0000 -0.0021 -0.1292 0.1367 -0.0045 + 0.0088 -0.0075 0.5863 -0.0012 0.0931 + 0.4881 0.0000 0.0000 0.0002 -0.0093 + 0.1290 0.0003 -0.0002 -0.0002 -0.0001 + 0.4577 0.2250 0.0183 -0.0157 0.0000 + -0.0021 0.1174 0.0000 0.0000 -0.2533 + -0.1359 + 181. (0.00019) RY ( 9) C 4 s( 0.00%)p 1.00( 6.15%)d14.63( 89.98%) + f 0.63( 3.87%) + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0000 0.0001 -0.0001 0.0000 0.0000 + -0.0002 0.0170 -0.2356 0.0755 -0.0002 + -0.0001 0.0727 0.1337 -0.8421 -0.4093 + 0.0001 -0.0001 -0.0002 -0.0001 0.0809 + 0.0000 -0.0001 0.1760 -0.0342 0.0001 + 0.0000 + 182. (0.00007) RY (10) C 4 s( 17.86%)p 0.23( 4.10%)d 2.65( 47.38%) + f 1.72( 30.65%) + 183. (0.00004) RY (11) C 4 s( 36.69%)p 0.31( 11.49%)d 0.80( 29.49%) + f 0.61( 22.33%) + 184. (0.00003) RY (12) C 4 s( 8.32%)p 4.76( 39.66%)d 3.63( 30.18%) + f 2.62( 21.83%) + 185. (0.00002) RY (13) C 4 s( 0.00%)p 1.00( 27.57%)d 2.27( 62.69%) + f 0.35( 9.73%) + 186. (0.00001) RY (14) C 4 s( 8.70%)p 1.42( 12.38%)d 3.83( 33.34%) + f 5.24( 45.58%) + 187. (0.00001) RY (15) C 4 s( 26.46%)p 0.00( 0.09%)d 1.14( 30.11%) + f 1.64( 43.35%) + 188. (0.00000) RY (16) C 4 s( 3.82%)p 3.39( 12.98%)d17.26( 66.00%) + f 4.50( 17.19%) + 189. (0.00000) RY (17) C 4 s( 0.00%)p 1.00( 6.92%)d 0.81( 5.64%) + f12.63( 87.44%) + 190. (0.00000) RY (18) C 4 s( 2.08%)p 2.83( 5.88%)d40.62( 84.35%) + f 3.71( 7.70%) + 191. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 1.01%)d67.84( 68.54%) + f30.14( 30.45%) + 192. (0.00000) RY (20) C 4 s( 0.02%)p99.99( 51.65%)d99.99( 31.66%) + f99.99( 16.67%) + 193. (0.00000) RY (21) C 4 s( 5.57%)p 0.26( 1.44%)d11.71( 65.24%) + f 4.98( 27.75%) + 194. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 3.15%)d10.17( 32.09%) + f20.53( 64.76%) + 195. (0.00000) RY (23) C 4 s( 30.30%)p 0.12( 3.73%)d 0.41( 12.41%) + f 1.77( 53.57%) + 196. (0.00000) RY (24) C 4 s( 39.85%)p 0.01( 0.20%)d 0.22( 8.95%) + f 1.28( 51.00%) + 197. (0.00000) RY (25) C 4 s( 0.00%)p 1.00( 9.56%)d 0.69( 6.55%) + f 8.78( 83.89%) + 198. (0.00000) RY (26) C 4 s( 30.85%)p 0.03( 0.90%)d 0.30( 9.30%) + f 1.91( 58.95%) + 199. (0.00518) RY ( 1) C 5 s( 2.28%)p40.09( 91.48%)d 2.67( 6.09%) + f 0.06( 0.15%) + 0.0000 0.0047 0.1213 -0.0894 0.0100 + 0.0108 -0.9343 -0.0749 -0.0252 -0.1841 + 0.0398 0.0000 -0.0002 0.0000 -0.1102 + -0.0941 -0.0001 0.0000 0.0000 0.0000 + -0.1195 0.1499 0.0554 0.0092 0.0000 + 0.0114 -0.0096 0.0000 0.0000 -0.0348 + -0.0059 + 200. (0.00463) RY ( 2) C 5 s( 0.33%)p99.99( 90.12%)d28.01( 9.12%) + f 1.33( 0.43%) + 0.0000 0.0017 0.0480 -0.0302 0.0061 + 0.0217 -0.1971 -0.0238 0.0284 0.9276 + -0.0040 0.0000 0.0000 0.0000 0.2330 + -0.1017 0.0000 0.0000 0.0000 0.0000 + 0.1446 0.0690 0.0282 0.0088 0.0000 + 0.0135 0.0042 0.0000 0.0000 0.0447 + 0.0462 + 201. (0.00273) RY ( 3) C 5 s( 0.00%)p 1.00( 42.81%)d 1.32( 56.46%) + f 0.02( 0.74%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0001 0.0000 0.0000 -0.0001 + 0.0000 -0.0040 0.6542 -0.0089 0.0000 + 0.0000 0.7232 -0.0295 -0.2008 0.0170 + -0.0001 0.0000 0.0001 0.0000 -0.0650 + 0.0000 0.0000 0.0461 -0.0319 0.0000 + 0.0000 + 202. (0.00059) RY ( 4) C 5 s( 70.23%)p 0.08( 5.63%)d 0.32( 22.18%) + f 0.03( 1.95%) + 0.0000 0.0156 0.6783 -0.4917 -0.0142 + 0.0107 0.1843 0.1378 -0.0070 0.0567 + -0.0028 0.0000 0.0002 0.0001 -0.0218 + -0.0357 -0.0003 -0.0001 -0.0006 -0.0004 + -0.4238 -0.0205 0.1832 -0.0802 0.0000 + 0.1009 0.0061 -0.0001 0.0000 -0.0879 + 0.0393 + 203. (0.00052) RY ( 5) C 5 s( 7.86%)p 1.53( 12.01%)d 8.94( 70.31%) + f 1.25( 9.83%) + 0.0000 0.0071 0.2539 -0.1166 -0.0219 + 0.0027 -0.0576 -0.0515 0.0139 -0.2922 + -0.1689 0.0000 0.0001 0.0001 0.7150 + 0.0211 -0.0001 -0.0001 -0.0003 -0.0003 + 0.4258 -0.0615 0.0751 -0.0267 -0.0001 + -0.0349 -0.0969 0.0000 0.0000 0.2264 + 0.1908 + 204. (0.00043) RY ( 6) C 5 s( 0.00%)p 1.00( 4.77%)d19.82( 94.49%) + f 0.15( 0.74%) + 0.0000 0.0000 0.0008 -0.0004 -0.0001 + 0.0000 0.0001 0.0003 0.0000 -0.0001 + -0.0001 0.0109 -0.1733 -0.1323 0.0002 + 0.0000 0.3366 0.1812 0.6854 0.5736 + 0.0000 0.0000 0.0003 0.0001 0.0170 + 0.0001 -0.0001 0.0819 0.0193 -0.0001 + 0.0002 + 205. (0.00028) RY ( 7) C 5 s( 0.35%)p52.05( 18.15%)d99.99( 56.15%) + f72.66( 25.35%) + 0.0000 0.0078 -0.0001 0.0556 -0.0184 + 0.0098 0.0354 0.3583 -0.0120 -0.0337 + 0.2247 0.0000 0.0004 0.0007 0.1803 + 0.3263 -0.0003 -0.0002 0.0001 0.0000 + 0.1473 0.6216 0.1113 -0.0462 0.0000 + 0.1076 -0.1811 -0.0003 0.0002 -0.4230 + -0.1737 + 206. (0.00025) RY ( 8) C 5 s( 0.00%)p 1.00( 69.50%)d 0.29( 20.41%) + f 0.15( 10.09%) + 0.0000 0.0000 0.0002 -0.0002 0.0001 + 0.0000 -0.0002 -0.0010 0.0000 0.0001 + 0.0002 -0.0119 0.4455 0.7045 0.0000 + 0.0008 -0.2919 -0.0614 0.3004 0.1578 + -0.0002 -0.0010 -0.0003 0.0001 0.0079 + -0.0006 0.0003 -0.2485 0.1976 0.0002 + -0.0004 + 207. (0.00024) RY ( 9) C 5 s( 1.87%)p12.45( 23.25%)d28.22( 52.71%) + f11.87( 22.18%) + 0.0000 -0.0088 0.1092 -0.0681 0.0451 + -0.0187 -0.0669 -0.3984 0.0010 0.0672 + 0.2539 0.0000 -0.0007 -0.0012 0.1336 + 0.6450 0.0005 0.0001 -0.0003 -0.0003 + -0.0841 -0.2728 -0.0916 0.0575 -0.0001 + -0.3176 0.0452 0.0005 -0.0003 -0.0952 + -0.3314 + 208. (0.00009) RY (10) C 5 s( 17.61%)p 0.18( 3.11%)d 3.81( 67.17%) + f 0.69( 12.11%) + 209. (0.00002) RY (11) C 5 s( 0.71%)p92.87( 65.87%)d 3.91( 2.77%) + f43.21( 30.65%) + 210. (0.00001) RY (12) C 5 s( 43.20%)p 0.18( 7.70%)d 1.03( 44.67%) + f 0.10( 4.43%) + 211. (0.00001) RY (13) C 5 s( 6.37%)p 1.38( 8.76%)d 8.55( 54.42%) + f 4.78( 30.45%) + 212. (0.00001) RY (14) C 5 s( 14.48%)p 3.35( 48.57%)d 2.47( 35.72%) + f 0.08( 1.22%) + 213. (0.00001) RY (15) C 5 s( 22.77%)p 0.49( 11.21%)d 1.63( 37.11%) + f 1.27( 28.91%) + 214. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 2.64%)d31.73( 83.88%) + f 5.10( 13.48%) + 215. (0.00000) RY (17) C 5 s( 19.96%)p 0.06( 1.24%)d 3.27( 65.25%) + f 0.68( 13.55%) + 216. (0.00000) RY (18) C 5 s( 9.07%)p 0.49( 4.43%)d 4.06( 36.84%) + f 5.48( 49.66%) + 217. (0.00000) RY (19) C 5 s( 0.02%)p99.99( 7.68%)d99.99( 49.89%) + f99.99( 42.40%) + 218. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 1.83%)d17.74( 32.48%) + f35.89( 65.69%) + 219. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 33.93%)d 0.43( 14.67%) + f 1.51( 51.40%) + 220. (0.00000) RY (22) C 5 s( 3.88%)p 0.22( 0.86%)d 1.42( 5.52%) + f23.15( 89.74%) + 221. (0.00000) RY (23) C 5 s( 0.00%)p 1.00( 27.77%)d 0.87( 24.28%) + f 1.73( 47.94%) + 222. (0.00000) RY (24) C 5 s( 0.00%)p 1.00( 9.14%)d 2.56( 23.42%) + f 7.38( 67.44%) + 223. (0.00000) RY (25) C 5 s( 74.14%)p 0.02( 1.25%)d 0.25( 18.34%) + f 0.08( 6.27%) + 224. (0.00000) RY (26) C 5 s( 5.09%)p 1.34( 6.84%)d 2.97( 15.11%) + f14.33( 72.96%) + 225. (0.00321) RY ( 1)Br 6 s( 0.00%)p 1.00( 32.48%)d 1.98( 64.38%) + f 0.10( 3.14%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0028 -0.5614 + 0.0982 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.7613 0.0559 -0.0220 0.0000 + -0.2452 -0.0193 0.0066 0.0000 -0.0001 + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.1171 0.0000 0.0000 -0.1077 + 0.0780 0.0000 0.0000 + 226. (0.00114) RY ( 2)Br 6 s( 0.00%)p 1.00( 39.96%)d 1.38( 55.16%) + f 0.12( 4.88%) + 0.0000 0.0000 0.0000 0.0001 0.0043 + 0.0005 0.0000 0.0000 0.0003 0.2025 + -0.0165 0.0000 0.0000 -0.0006 0.5962 + -0.0537 0.0000 0.0000 0.0000 0.0001 + 0.0000 0.0000 -0.5965 0.0462 0.0275 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.4372 + -0.0365 0.0196 0.0000 -0.0059 -0.0080 + -0.0005 0.0000 -0.0148 -0.0549 0.0000 + 0.0000 0.1747 0.1224 + 227. (0.00021) RY ( 3)Br 6 s( 38.95%)p 0.22( 8.43%)d 1.20( 46.89%) + f 0.15( 5.73%) + 0.0000 0.0000 0.0000 -0.0013 0.6240 + 0.0119 0.0000 0.0000 0.0135 0.1514 + -0.2306 0.0000 0.0000 -0.0036 -0.0527 + 0.0725 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.1705 -0.1397 -0.0325 + 0.0000 -0.0001 -0.0001 0.0000 0.0000 + -0.0002 -0.0001 0.0000 0.0000 0.2302 + -0.1885 0.0421 0.0000 0.5442 0.1810 + -0.0080 0.0000 -0.1117 0.0442 0.0000 + 0.0001 -0.1100 0.1754 + 228. (0.00017) RY ( 4)Br 6 s( 5.46%)p12.11( 66.19%)d 5.13( 28.04%) + f 0.06( 0.31%) + 0.0000 0.0000 0.0000 -0.0136 0.2334 + 0.0034 0.0000 0.0000 0.0673 -0.7526 + -0.0447 0.0000 0.0000 -0.0210 0.2968 + 0.0191 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 -0.2217 0.0748 -0.0267 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0003 -0.0002 0.0000 0.0000 0.3760 + 0.0146 0.0567 0.0000 -0.2763 0.0358 + -0.0502 0.0000 0.0465 -0.0040 0.0000 + 0.0000 -0.0051 0.0294 + 229. (0.00009) RY ( 5)Br 6 s( 0.00%)p 1.00( 0.31%)d99.99( 94.76%) + f16.05( 4.93%) + 230. (0.00003) RY ( 6)Br 6 s( 1.00%)p21.67( 21.66%)d72.02( 72.01%) + f 5.33( 5.33%) + 231. (0.00002) RY ( 7)Br 6 s( 26.01%)p 0.35( 9.21%)d 2.38( 61.96%) + f 0.11( 2.82%) + 232. (0.00001) RY ( 8)Br 6 s( 0.36%)p96.56( 35.08%)d99.99( 57.06%) + f20.63( 7.50%) + 233. (0.00001) RY ( 9)Br 6 s( 0.00%)p 1.00( 25.08%)d 2.50( 62.77%) + f 0.48( 12.15%) + 234. (0.00001) RY (10)Br 6 s( 5.65%)p 1.82( 10.30%)d14.19( 80.20%) + f 0.68( 3.85%) + 235. (0.00000) RY (11)Br 6 s( 24.13%)p 1.24( 29.81%)d 1.13( 27.25%) + f 0.78( 18.81%) + 236. (0.00000) RY (12)Br 6 s( 15.78%)p 0.42( 6.68%)d 3.32( 52.46%) + f 1.59( 25.09%) + 237. (0.00000) RY (13)Br 6 s( 31.56%)p 0.24( 7.60%)d 1.33( 42.03%) + f 0.60( 18.81%) + 238. (0.00000) RY (14)Br 6 s( 2.85%)p 5.52( 15.72%)d14.06( 40.07%) + f14.52( 41.37%) + 239. (0.00000) RY (15)Br 6 s( 3.16%)p13.33( 42.14%)d 5.46( 17.26%) + f11.84( 37.44%) + 240. (0.00000) RY (16)Br 6 s( 7.99%)p 1.97( 15.71%)d 6.44( 51.45%) + f 3.11( 24.85%) + 241. (0.00000) RY (17)Br 6 s( 3.88%)p13.77( 53.44%)d 4.40( 17.07%) + f 6.60( 25.62%) + 242. (0.00000) RY (18)Br 6 s( 0.00%)p 1.00( 20.69%)d 1.32( 27.24%) + f 2.52( 52.07%) + 243. (0.00000) RY (19)Br 6 s( 0.00%)p 1.00( 1.29%)d30.41( 39.30%) + f45.98( 59.41%) + 244. (0.00000) RY (20)Br 6 s( 0.00%)p 1.00( 15.04%)d 4.55( 68.37%) + f 1.10( 16.59%) + 245. (0.00000) RY (21)Br 6 s( 0.00%)p 1.00( 23.57%)d 2.73( 64.30%) + f 0.51( 12.13%) + 246. (0.00000) RY (22)Br 6 s( 0.37%)p15.85( 5.80%)d57.46( 21.02%) + f99.99( 72.82%) + 247. (0.00000) RY (23)Br 6 s( 0.00%)p 1.00( 17.12%)d 3.90( 66.81%) + f 0.94( 16.07%) + 248. (0.00000) RY (24)Br 6 s( 0.00%)p 1.00( 0.59%)d99.99( 89.92%) + f16.09( 9.49%) + 249. (0.00000) RY (25)Br 6 s( 0.00%)p 1.00( 63.68%)d 0.27( 16.96%) + f 0.30( 19.36%) + 250. (0.00000) RY (26)Br 6 s( 3.44%)p 0.23( 0.79%)d26.22( 90.23%) + f 1.61( 5.54%) + 251. (0.00000) RY (27)Br 6 s( 13.61%)p 0.26( 3.52%)d 4.59( 62.45%) + f 1.50( 20.42%) + 252. (0.00000) RY (28)Br 6 s( 12.70%)p 0.13( 1.68%)d 4.51( 57.27%) + f 2.23( 28.35%) + 253. (0.00000) RY (29)Br 6 s( 0.00%)p 1.00( 0.17%)d31.40( 5.18%) + f99.99( 94.65%) + 254. (0.00000) RY (30)Br 6 s( 3.03%)p 8.80( 26.63%)d 6.57( 19.89%) + f16.68( 50.46%) + 255. (0.00478) RY ( 1) C 7 s( 0.66%)p99.99( 91.27%)d12.03( 7.92%) + f 0.22( 0.14%) + 0.0000 0.0051 0.0593 -0.0552 -0.0004 + -0.0128 0.9052 -0.0015 -0.0258 0.3036 + 0.0161 0.0000 0.0001 0.0000 -0.0234 + -0.2594 0.0000 0.0000 0.0000 0.0000 + -0.0705 -0.0730 -0.0310 -0.0121 0.0000 + -0.0259 -0.0206 0.0000 0.0000 -0.0080 + -0.0164 + 256. (0.00192) RY ( 2) C 7 s( 0.14%)p99.99( 93.50%)d24.70( 3.41%) + f21.37( 2.95%) + 0.0000 -0.0100 0.0179 0.0303 0.0066 + 0.0266 0.3353 -0.0501 -0.0183 -0.9031 + 0.0585 0.0000 -0.0002 0.0000 -0.0058 + 0.0975 0.0000 0.0000 0.0000 0.0000 + -0.0109 0.1380 -0.0655 -0.0338 0.0000 + 0.0056 0.0139 0.0000 0.0000 -0.1469 + -0.0879 + 257. (0.00123) RY ( 3) C 7 s( 0.00%)p 1.00( 85.20%)d 0.16( 13.66%) + f 0.01( 1.15%) + 0.0000 0.0000 0.0004 0.0000 0.0000 + 0.0000 0.0000 0.0001 0.0000 0.0002 + 0.0000 0.0122 -0.9060 -0.1759 -0.0001 + -0.0001 -0.0917 -0.1787 -0.2963 0.0917 + -0.0001 0.0000 0.0000 0.0000 0.0310 + 0.0000 0.0000 0.0375 0.0955 0.0000 + 0.0000 + 258. (0.00078) RY ( 4) C 7 s( 76.26%)p 0.05( 4.16%)d 0.21( 16.29%) + f 0.04( 3.30%) + 0.0000 0.0033 0.8698 -0.0777 0.0013 + -0.0196 -0.1288 0.1530 0.0108 -0.0257 + 0.0205 0.0000 0.0004 0.0001 -0.1402 + -0.1833 -0.0001 0.0001 0.0001 -0.0001 + -0.3164 0.0564 0.0730 0.0323 0.0000 + -0.0523 0.0374 0.0000 0.0000 -0.1697 + -0.0051 + 259. (0.00036) RY ( 5) C 7 s( 0.00%)p 1.00( 1.85%)d52.48( 97.01%) + f 0.62( 1.14%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0001 0.0003 0.0000 0.0000 + -0.0002 0.0127 0.0404 0.1292 0.0002 + 0.0001 0.8006 -0.1806 -0.2123 0.5013 + -0.0002 0.0003 0.0000 -0.0001 -0.0129 + 0.0000 0.0000 0.0361 -0.0998 -0.0001 + -0.0001 + 260. (0.00034) RY ( 6) C 7 s( 0.13%)p99.99( 43.62%)d99.99( 52.91%) + f25.12( 3.34%) + 0.0000 0.0099 0.0274 0.0063 -0.0210 + 0.0127 -0.0547 -0.5708 -0.0070 -0.0874 + 0.3156 0.0000 0.0001 0.0000 -0.5255 + -0.2134 0.0003 -0.0002 -0.0003 0.0002 + 0.1521 -0.3047 0.2678 0.1404 0.0000 + 0.0159 -0.1176 0.0000 0.0000 0.1021 + 0.0942 + 261. (0.00016) RY ( 7) C 7 s( 1.07%)p20.66( 22.09%)d67.06( 71.72%) + f 4.78( 5.12%) + 0.0000 0.0033 0.0698 -0.0436 -0.0625 + 0.0215 0.0156 0.1458 -0.0154 0.0362 + -0.4443 0.0000 0.0001 0.0000 -0.5366 + -0.0613 -0.0001 0.0000 -0.0002 -0.0001 + 0.5516 0.3275 -0.1011 -0.0612 0.0000 + -0.1106 -0.0001 0.0000 0.0000 0.0093 + -0.1971 + 262. (0.00013) RY ( 8) C 7 s( 0.00%)p 1.00( 12.21%)d 6.82( 83.23%) + f 0.37( 4.56%) + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0001 + 0.0001 0.0145 -0.3452 -0.0518 -0.0002 + -0.0001 0.2976 0.5302 0.6800 0.0153 + 0.0001 0.0000 0.0002 0.0001 0.0817 + 0.0000 -0.0001 0.1734 -0.0943 0.0000 + -0.0001 + 263. (0.00008) RY ( 9) C 7 s( 3.35%)p11.23( 37.68%)d 6.00( 20.11%) + f11.59( 38.86%) + 264. (0.00005) RY (10) C 7 s( 10.63%)p 1.17( 12.41%)d 3.93( 41.79%) + f 3.31( 35.17%) + 265. (0.00001) RY (11) C 7 s( 26.23%)p 0.48( 12.46%)d 1.73( 45.39%) + f 0.61( 15.91%) + 266. (0.00001) RY (12) C 7 s( 0.00%)p 1.00( 7.46%)d11.88( 88.66%) + f 0.52( 3.88%) + 267. (0.00001) RY (13) C 7 s( 22.27%)p 0.10( 2.13%)d 3.18( 70.81%) + f 0.21( 4.79%) + 268. (0.00000) RY (14) C 7 s( 24.30%)p 1.10( 26.66%)d 1.83( 44.40%) + f 0.19( 4.64%) + 269. (0.00000) RY (15) C 7 s( 30.37%)p 0.51( 15.59%)d 1.02( 31.08%) + f 0.76( 22.96%) + 270. (0.00000) RY (16) C 7 s( 0.00%)p 1.00( 87.30%)d 0.12( 10.68%) + f 0.02( 2.02%) + 271. (0.00000) RY (17) C 7 s( 0.02%)p99.99( 2.55%)d99.99( 42.92%) + f99.99( 54.51%) + 272. (0.00000) RY (18) C 7 s( 44.04%)p 0.04( 1.74%)d 0.33( 14.61%) + f 0.90( 39.60%) + 273. (0.00000) RY (19) C 7 s( 4.18%)p 4.08( 17.05%)d 9.92( 41.42%) + f 8.94( 37.35%) + 274. (0.00000) RY (20) C 7 s( 3.03%)p 0.41( 1.25%)d27.95( 84.69%) + f 3.64( 11.02%) + 275. (0.00000) RY (21) C 7 s( 12.45%)p 1.01( 12.56%)d 0.89( 11.13%) + f 5.13( 63.86%) + 276. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 1.44%)d 3.14( 4.52%) + f65.24( 94.03%) + 277. (0.00000) RY (23) C 7 s( 35.22%)p 0.11( 3.81%)d 0.70( 24.72%) + f 1.03( 36.26%) + 278. (0.00000) RY (24) C 7 s( 5.81%)p 0.41( 2.38%)d 2.97( 17.24%) + f12.85( 74.58%) + 279. (0.00000) RY (25) C 7 s( 0.00%)p 1.00( 1.09%)d33.04( 35.87%) + f58.08( 63.05%) + 280. (0.00000) RY (26) C 7 s( 0.00%)p 1.00( 0.99%)d23.62( 23.40%) + f76.31( 75.61%) + 281. (0.00405) RY ( 1) C 8 s( 0.74%)p99.99( 89.07%)d13.38( 9.91%) + f 0.37( 0.28%) + 0.0000 -0.0065 0.0723 0.0462 0.0024 + -0.0044 0.2125 0.0071 0.0242 -0.9191 + 0.0163 0.0000 -0.0002 0.0000 0.0112 + -0.1246 0.0000 0.0000 0.0000 0.0000 + -0.0055 -0.2869 -0.0252 -0.0223 0.0000 + 0.0030 0.0429 0.0000 0.0000 -0.0121 + -0.0275 + 282. (0.00158) RY ( 2) C 8 s( 3.04%)p31.17( 94.62%)d 0.26( 0.79%) + f 0.51( 1.55%) + 0.0000 -0.0021 0.1727 0.0232 0.0016 + -0.0309 -0.9366 0.1453 -0.0093 -0.2123 + 0.0411 0.0000 0.0001 0.0001 0.0481 + -0.0100 0.0000 -0.0001 0.0001 0.0000 + -0.0276 0.0486 0.0440 0.0211 0.0000 + -0.0134 -0.0134 0.0000 0.0000 -0.1061 + -0.0623 + 283. (0.00104) RY ( 3) C 8 s( 0.00%)p 1.00( 83.44%)d 0.18( 15.14%) + f 0.02( 1.42%) + 0.0000 0.0000 0.0002 0.0000 0.0000 + 0.0000 -0.0001 0.0001 0.0000 0.0001 + 0.0000 0.0108 -0.8751 -0.2616 0.0001 + 0.0001 0.0158 0.1215 -0.3507 -0.1160 + 0.0000 0.0000 0.0000 0.0000 0.0385 + 0.0000 0.0000 -0.1012 -0.0493 0.0000 + 0.0000 + 284. (0.00063) RY ( 4) C 8 s( 82.12%)p 0.04( 3.12%)d 0.17( 14.25%) + f 0.01( 0.51%) + 0.0000 0.0067 0.8993 -0.1110 -0.0059 + 0.0121 0.1691 -0.0369 -0.0082 0.0239 + 0.0214 0.0000 0.0002 0.0001 0.0409 + -0.0051 0.0000 0.0000 0.0000 0.0000 + 0.2712 0.2466 0.0784 0.0170 0.0000 + 0.0382 -0.0158 0.0000 0.0000 -0.0577 + 0.0093 + 285. (0.00030) RY ( 5) C 8 s( 0.00%)p 1.00( 0.15%)d99.99( 98.66%) + f 7.81( 1.19%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 0.0001 0.0000 0.0000 0.0000 + 0.0001 -0.0081 -0.0371 -0.0094 0.0001 + 0.0003 0.8143 -0.5478 0.0171 -0.1519 + -0.0002 -0.0001 0.0002 -0.0001 0.0055 + 0.0000 0.0000 -0.0956 0.0525 0.0001 + 0.0001 + 286. (0.00026) RY ( 6) C 8 s( 0.55%)p17.47( 9.54%)d99.99( 69.12%) + f38.07( 20.79%) + 0.0000 0.0009 0.0548 0.0494 -0.0038 + 0.0050 0.0086 0.3031 0.0034 -0.0506 + -0.0303 0.0000 0.0000 0.0001 0.2451 + 0.7636 -0.0002 0.0002 0.0001 0.0002 + 0.0796 -0.1759 0.0855 0.0586 0.0000 + -0.0572 -0.0086 0.0002 0.0000 0.4160 + 0.1777 + 287. (0.00014) RY ( 7) C 8 s( 6.54%)p 5.94( 38.86%)d 7.80( 51.01%) + f 0.55( 3.59%) + 0.0000 -0.0039 0.2385 0.0890 -0.0240 + 0.0209 0.0600 0.1372 -0.0006 0.1628 + 0.5825 0.0000 0.0000 0.0001 0.2354 + -0.0769 0.0000 0.0002 0.0002 0.0001 + -0.5785 -0.2717 -0.1719 -0.1037 0.0001 + 0.0173 0.1559 0.0000 0.0000 -0.0638 + 0.0847 + 288. (0.00005) RY ( 8) C 8 s( 1.75%)p35.40( 61.99%)d12.86( 22.52%) + f 7.84( 13.73%) + 289. (0.00005) RY ( 9) C 8 s( 0.00%)p 1.00( 12.79%)d 6.30( 80.58%) + f 0.52( 6.63%) + 290. (0.00004) RY (10) C 8 s( 1.03%)p14.35( 14.71%)d55.78( 57.19%) + f26.40( 27.07%) + 291. (0.00002) RY (11) C 8 s( 1.12%)p 9.09( 10.16%)d68.18( 76.13%) + f11.28( 12.60%) + 292. (0.00001) RY (12) C 8 s( 0.00%)p 1.00( 22.72%)d 3.25( 73.76%) + f 0.16( 3.52%) + 293. (0.00001) RY (13) C 8 s( 18.46%)p 2.39( 44.02%)d 1.84( 33.96%) + f 0.19( 3.57%) + 294. (0.00000) RY (14) C 8 s( 63.27%)p 0.17( 11.06%)d 0.35( 22.15%) + f 0.06( 3.52%) + 295. (0.00000) RY (15) C 8 s( 9.83%)p 0.66( 6.46%)d 7.88( 77.54%) + f 0.63( 6.16%) + 296. (0.00000) RY (16) C 8 s( 3.23%)p 1.85( 5.96%)d10.14( 32.71%) + f18.01( 58.11%) + 297. (0.00000) RY (17) C 8 s( 2.61%)p 3.27( 8.54%)d21.35( 55.71%) + f12.70( 33.14%) + 298. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 4.43%)d 4.54( 20.08%) + f17.05( 75.50%) + 299. (0.00000) RY (19) C 8 s( 69.86%)p 0.02( 1.08%)d 0.26( 18.13%) + f 0.16( 10.93%) + 300. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 63.77%)d 0.33( 21.00%) + f 0.24( 15.24%) + 301. (0.00000) RY (21) C 8 s( 0.00%)p 1.00( 0.40%)d43.32( 17.52%) + f99.99( 82.07%) + 302. (0.00000) RY (22) C 8 s( 11.22%)p 0.06( 0.69%)d 0.68( 7.58%) + f 7.17( 80.51%) + 303. (0.00000) RY (23) C 8 s( 18.17%)p 0.01( 0.15%)d 2.16( 39.27%) + f 2.33( 42.42%) + 304. (0.00000) RY (24) C 8 s( 6.61%)p 0.04( 0.27%)d 1.77( 11.72%) + f12.31( 81.40%) + 305. (0.00000) RY (25) C 8 s( 0.00%)p 1.00( 11.06%)d 5.10( 56.46%) + f 2.94( 32.48%) + 306. (0.00000) RY (26) C 8 s( 0.00%)p 1.00( 1.31%)d12.76( 16.77%) + f62.31( 81.91%) + 307. (0.00459) RY ( 1) C 9 s( 5.02%)p16.83( 84.51%)d 2.06( 10.33%) + f 0.03( 0.15%) + 0.0000 -0.0032 0.2240 0.0035 0.0047 + -0.0159 0.8385 0.0029 -0.0093 -0.3736 + -0.0457 0.0000 0.0002 0.0000 -0.0227 + -0.1573 0.0000 0.0000 -0.0001 -0.0001 + 0.0086 0.2786 0.0184 -0.0014 0.0000 + -0.0361 0.0109 0.0000 0.0000 0.0057 + 0.0002 + 308. (0.00187) RY ( 2) C 9 s( 3.37%)p25.52( 86.01%)d 2.87( 9.68%) + f 0.28( 0.95%) + 0.0000 -0.0095 0.1757 0.0522 0.0040 + 0.0123 -0.3863 -0.0099 -0.0091 -0.8420 + 0.0396 0.0000 -0.0002 0.0000 -0.0643 + 0.2924 0.0000 0.0000 0.0001 0.0000 + -0.0469 0.0546 0.0343 0.0281 0.0000 + -0.0015 0.0208 0.0000 0.0000 0.0800 + 0.0514 + 309. (0.00146) RY ( 3) C 9 s( 0.00%)p 1.00( 89.29%)d 0.11( 9.95%) + f 0.01( 0.76%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0003 0.0000 0.0000 -0.0001 + 0.0000 -0.0096 0.9355 0.1326 -0.0001 + 0.0000 -0.0270 -0.3013 -0.0892 0.0046 + 0.0000 -0.0001 0.0000 0.0000 -0.0789 + 0.0000 0.0000 0.0195 0.0313 -0.0001 + -0.0001 + 310. (0.00050) RY ( 4) C 9 s( 57.95%)p 0.28( 16.11%)d 0.43( 25.13%) + f 0.01( 0.81%) + 0.0000 0.0062 0.7587 -0.0585 -0.0187 + 0.0025 0.0198 0.0515 0.0191 0.2957 + -0.2650 0.0000 0.0000 0.0000 0.0980 + 0.4589 -0.0002 0.0001 -0.0006 0.0003 + -0.1591 -0.0388 0.0523 0.0404 0.0000 + 0.0732 0.0520 0.0001 0.0000 0.0028 + 0.0068 + 311. (0.00048) RY ( 5) C 9 s( 0.00%)p 1.00( 0.85%)d99.99( 97.20%) + f 2.31( 1.96%) + 0.0000 0.0000 0.0006 -0.0001 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0003 + -0.0003 0.0143 0.0905 0.0077 -0.0002 + 0.0001 0.2600 -0.0210 0.8720 -0.3788 + 0.0000 -0.0003 0.0004 -0.0001 0.0032 + 0.0000 0.0000 -0.0706 -0.1208 -0.0001 + 0.0000 + 312. (0.00039) RY ( 6) C 9 s( 13.23%)p 0.35( 4.64%)d 5.40( 71.49%) + f 0.81( 10.65%) + 0.0000 0.0068 0.2662 -0.2477 0.0029 + 0.0007 -0.0327 0.1450 -0.0003 -0.1428 + 0.0622 0.0000 -0.0002 0.0000 -0.1502 + -0.4786 0.0000 0.0002 -0.0004 0.0000 + -0.2570 -0.5727 0.2380 0.1119 -0.0001 + 0.0005 -0.1706 -0.0001 0.0000 -0.2586 + -0.1026 + 313. (0.00026) RY ( 7) C 9 s( 0.00%)p 1.00( 7.50%)d10.93( 81.98%) + f 1.40( 10.52%) + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0001 -0.0001 0.0000 0.0001 + 0.0000 -0.0124 -0.1293 -0.2411 -0.0002 + 0.0000 0.6638 -0.4462 -0.3040 -0.2960 + 0.0000 0.0002 0.0002 0.0001 -0.0798 + -0.0001 0.0000 0.3092 -0.0566 0.0000 + -0.0001 + 314. (0.00021) RY ( 8) C 9 s( 3.15%)p 8.51( 26.86%)d17.20( 54.25%) + f 4.99( 15.74%) + 0.0000 -0.0144 0.0166 0.1762 -0.0041 + 0.0036 0.2118 0.0079 -0.0069 -0.0600 + 0.4690 0.0000 -0.0001 0.0000 0.3673 + 0.1609 0.0002 -0.0005 0.0003 0.0001 + -0.0631 -0.4702 -0.3358 -0.2096 0.0000 + 0.3380 -0.0552 0.0001 -0.0001 0.1485 + 0.1344 + 315. (0.00013) RY ( 9) C 9 s( 29.90%)p 0.29( 8.61%)d 1.72( 51.45%) + f 0.34( 10.04%) + 0.0000 -0.0088 0.2800 0.4690 0.0233 + 0.0150 -0.0894 -0.2748 0.0093 0.0465 + -0.0121 0.0000 -0.0001 0.0002 -0.5206 + -0.1776 -0.0002 0.0001 -0.0002 -0.0001 + 0.2165 0.0025 -0.3055 -0.2679 -0.0001 + 0.1793 -0.0751 -0.0001 0.0000 -0.2342 + -0.0880 + 316. (0.00009) RY (10) C 9 s( 0.00%)p 1.00( 2.78%)d28.99( 80.63%) + f 5.96( 16.59%) + 317. (0.00007) RY (11) C 9 s( 7.44%)p 3.16( 23.53%)d 2.02( 14.99%) + f 7.27( 54.04%) + 318. (0.00006) RY (12) C 9 s( 7.31%)p 0.83( 6.09%)d 2.39( 17.49%) + f 9.45( 69.11%) + 319. (0.00004) RY (13) C 9 s( 9.46%)p 6.49( 61.39%)d 1.72( 16.32%) + f 1.36( 12.83%) + 320. (0.00002) RY (14) C 9 s( 4.76%)p 7.29( 34.70%)d12.53( 59.66%) + f 0.18( 0.88%) + 321. (0.00002) RY (15) C 9 s( 0.00%)p 1.00( 19.54%)d 4.07( 79.61%) + f 0.04( 0.84%) + 322. (0.00002) RY (16) C 9 s( 20.67%)p 0.35( 7.20%)d 2.82( 58.24%) + f 0.67( 13.89%) + 323. (0.00001) RY (17) C 9 s( 0.00%)p 1.00( 66.79%)d 0.25( 16.89%) + f 0.24( 16.32%) + 324. (0.00001) RY (18) C 9 s( 13.03%)p 2.50( 32.54%)d 2.99( 39.00%) + f 1.18( 15.43%) + 325. (0.00000) RY (19) C 9 s( 21.52%)p 0.17( 3.62%)d 2.06( 44.23%) + f 1.42( 30.63%) + 326. (0.00000) RY (20) C 9 s( 3.02%)p 0.23( 0.69%)d17.72( 53.44%) + f14.22( 42.86%) + 327. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 3.32%)d 1.10( 3.67%) + f28.00( 93.01%) + 328. (0.00000) RY (22) C 9 s( 3.38%)p 0.91( 3.08%)d20.21( 68.34%) + f 7.45( 25.20%) + 329. (0.00000) RY (23) C 9 s( 5.70%)p 0.10( 0.59%)d 0.74( 4.23%) + f15.69( 89.48%) + 330. (0.00000) RY (24) C 9 s( 0.00%)p 1.00( 9.47%)d 2.06( 19.51%) + f 7.50( 71.01%) + 331. (0.00000) RY (25) C 9 s( 0.00%)p 1.00( 0.55%)d19.12( 10.51%) + f99.99( 88.94%) + 332. (0.00000) RY (26) C 9 s( 91.26%)p 0.00( 0.08%)d 0.02( 1.50%) + f 0.08( 7.16%) + 333. (0.00212) RY ( 1) C 10 s( 0.47%)p99.99( 83.98%)d32.00( 15.11%) + f 0.92( 0.44%) + 0.0000 0.0108 0.0673 -0.0014 0.0089 + 0.0101 0.1395 0.0048 -0.0096 -0.9056 + -0.0028 0.0000 -0.0003 0.0000 0.0352 + 0.3352 -0.0001 0.0000 0.0000 -0.0001 + -0.0182 0.1808 0.0671 0.0020 0.0000 + 0.0361 -0.0337 0.0000 0.0000 0.0327 + 0.0292 + 334. (0.00108) RY ( 2) C 10 s( 2.73%)p34.34( 93.78%)d 1.12( 3.06%) + f 0.16( 0.43%) + 0.0000 -0.0031 0.1460 0.0773 0.0033 + -0.0100 0.9467 0.0407 -0.0003 0.1752 + 0.0950 0.0000 0.0003 -0.0001 -0.0382 + -0.0262 -0.0001 -0.0001 -0.0001 0.0001 + 0.0260 0.1660 -0.0138 0.0039 0.0000 + 0.0050 0.0175 0.0000 0.0000 0.0216 + -0.0594 + 335. (0.00097) RY ( 3) C 10 s( 0.00%)p 1.00( 82.29%)d 0.21( 16.98%) + f 0.01( 0.73%) + 0.0000 0.0000 0.0003 0.0000 0.0000 + 0.0000 0.0003 0.0002 0.0000 0.0004 + -0.0001 -0.0142 -0.8743 0.2416 0.0002 + 0.0000 -0.1455 0.0580 0.1984 -0.3254 + 0.0001 0.0001 0.0001 0.0000 -0.0575 + 0.0000 0.0000 0.0235 0.0584 0.0001 + 0.0000 + 336. (0.00037) RY ( 4) C 10 s( 59.48%)p 0.50( 29.86%)d 0.17( 9.82%) + f 0.01( 0.84%) + 0.0000 -0.0006 0.7703 -0.0384 -0.0053 + 0.0044 -0.1616 -0.5006 -0.0066 0.0400 + 0.1422 0.0000 0.0019 0.0024 -0.0939 + -0.0555 -0.0111 0.0030 -0.0040 0.0005 + 0.1932 0.2152 -0.0240 -0.0438 -0.0004 + -0.0077 -0.0279 0.0016 0.0006 -0.0866 + 0.0021 + 337. (0.00037) RY ( 5) C 10 s( 0.01%)p 1.00( 4.95%)d18.82( 93.08%) + f 0.40( 1.97%) + 0.0000 0.0000 0.0096 -0.0005 0.0000 + 0.0000 -0.0019 -0.0065 -0.0001 0.0005 + 0.0018 -0.0015 -0.1320 -0.1789 -0.0012 + -0.0007 0.8695 -0.2461 0.3367 -0.0292 + 0.0026 0.0026 -0.0004 -0.0005 0.0352 + 0.0000 -0.0003 -0.1273 -0.0469 -0.0013 + 0.0000 + 338. (0.00027) RY ( 6) C 10 s( 4.17%)p 4.69( 19.53%)d16.52( 68.88%) + f 1.78( 7.42%) + 0.0000 -0.0101 -0.1244 0.1616 0.0031 + -0.0028 0.0792 -0.3537 0.0205 -0.2485 + 0.0424 0.0000 -0.0002 0.0001 -0.3729 + -0.4194 -0.0002 0.0000 0.0002 -0.0001 + -0.3432 -0.2436 -0.4327 -0.0972 0.0000 + 0.0225 0.2606 0.0000 -0.0001 0.0580 + 0.0491 + 339. (0.00015) RY ( 7) C 10 s( 18.23%)p 0.92( 16.79%)d 2.90( 52.82%) + f 0.67( 12.16%) + 0.0000 -0.0001 0.4260 -0.0237 0.0162 + 0.0183 0.0966 0.0277 0.0045 0.0145 + -0.3965 -0.0001 0.0014 0.0019 0.3356 + 0.0677 -0.0007 0.0021 0.0054 0.0024 + -0.3573 -0.5100 0.0959 0.1183 0.0005 + 0.0132 0.0482 0.0003 0.0007 0.2449 + 0.2431 + 340. (0.00014) RY ( 8) C 10 s( 0.00%)p 1.00( 11.54%)d 7.44( 85.91%) + f 0.22( 2.55%) + 0.0000 0.0000 0.0031 -0.0004 0.0001 + 0.0001 0.0006 0.0000 0.0000 0.0001 + -0.0026 0.0194 -0.1965 -0.2765 0.0019 + 0.0002 0.1459 -0.2353 -0.8297 -0.3067 + -0.0025 -0.0036 0.0009 0.0008 -0.0698 + 0.0000 0.0002 -0.0505 -0.1343 0.0015 + 0.0016 + 341. (0.00007) RY ( 9) C 10 s( 17.38%)p 1.04( 18.14%)d 3.22( 56.04%) + f 0.49( 8.43%) + 342. (0.00005) RY (10) C 10 s( 1.65%)p30.65( 50.71%)d17.92( 29.65%) + f10.87( 17.98%) + 343. (0.00004) RY (11) C 10 s( 16.20%)p 1.65( 26.67%)d 2.58( 41.73%) + f 0.95( 15.40%) + 344. (0.00004) RY (12) C 10 s( 0.00%)p 1.00( 4.47%)d15.25( 68.12%) + f 6.14( 27.42%) + 345. (0.00002) RY (13) C 10 s( 8.88%)p 0.39( 3.48%)d 5.78( 51.31%) + f 4.09( 36.33%) + 346. (0.00002) RY (14) C 10 s( 1.02%)p 3.52( 3.60%)d65.90( 67.41%) + f27.35( 27.97%) + 347. (0.00002) RY (15) C 10 s( 0.00%)p 1.00( 14.06%)d 5.32( 74.75%) + f 0.80( 11.19%) + 348. (0.00001) RY (16) C 10 s( 39.83%)p 0.26( 10.29%)d 1.14( 45.50%) + f 0.11( 4.38%) + 349. (0.00000) RY (17) C 10 s( 8.33%)p 3.16( 26.36%)d 5.47( 45.56%) + f 2.37( 19.75%) + 350. (0.00000) RY (18) C 10 s( 0.00%)p 1.00( 15.96%)d 1.35( 21.57%) + f 3.91( 62.47%) + 351. (0.00000) RY (19) C 10 s( 17.96%)p 0.68( 12.30%)d 0.27( 4.93%) + f 3.61( 64.82%) + 352. (0.00000) RY (20) C 10 s( 0.00%)p 1.00( 28.14%)d 0.13( 3.59%) + f 2.43( 68.27%) + 353. (0.00000) RY (21) C 10 s( 0.00%)p 1.00( 34.58%)d 0.26( 8.87%) + f 1.64( 56.55%) + 354. (0.00000) RY (22) C 10 s( 36.47%)p 0.06( 2.17%)d 1.29( 46.98%) + f 0.39( 14.38%) + 355. (0.00000) RY (23) C 10 s( 0.00%)p 1.00( 4.09%)d 6.61( 27.05%) + f16.83( 68.86%) + 356. (0.00000) RY (24) C 10 s( 7.94%)p 0.02( 0.18%)d 3.77( 29.93%) + f 7.80( 61.94%) + 357. (0.00000) RY (25) C 10 s( 2.50%)p 0.94( 2.36%)d 5.34( 13.34%) + f32.73( 81.81%) + 358. (0.00000) RY (26) C 10 s( 56.81%)p 0.00( 0.11%)d 0.31( 17.64%) + f 0.45( 25.44%) + 359. (0.00429) RY ( 1) C 11 s( 3.75%)p24.33( 91.22%)d 1.28( 4.81%) + f 0.06( 0.23%) + 0.0000 -0.0031 0.1867 -0.0510 -0.0024 + -0.0034 -0.1986 0.1180 0.0034 0.9221 + -0.0925 0.0000 -0.0001 -0.0001 0.0856 + -0.1666 0.0001 -0.0002 0.0000 0.0001 + 0.0096 0.1084 -0.0287 0.0175 0.0000 + 0.0312 -0.0284 0.0000 0.0000 -0.0204 + -0.0092 + 360. (0.00296) RY ( 2) C 11 s( 1.84%)p49.39( 90.98%)d 3.77( 6.94%) + f 0.13( 0.24%) + 0.0000 0.0022 0.1239 -0.0553 -0.0011 + 0.0210 0.9288 0.0260 -0.0111 0.1966 + 0.0847 0.0000 -0.0004 0.0000 -0.0515 + 0.1217 0.0001 0.0002 -0.0001 -0.0001 + -0.1606 0.0656 0.0071 0.1476 0.0000 + -0.0263 -0.0174 0.0000 0.0000 0.0333 + 0.0161 + 361. (0.00170) RY ( 3) C 11 s( 0.00%)p 1.00( 74.95%)d 0.33( 24.95%) + f 0.00( 0.10%) + 0.0000 0.0000 0.0008 0.0000 0.0000 + 0.0000 -0.0003 -0.0002 0.0000 -0.0003 + -0.0001 0.0057 -0.8576 0.1180 -0.0001 + 0.0001 0.2166 -0.2591 0.2042 -0.3062 + 0.0002 -0.0004 -0.0001 0.0003 -0.0303 + -0.0002 0.0000 -0.0020 -0.0069 0.0000 + -0.0001 + 362. (0.00113) RY ( 4) C 11 s( 75.43%)p 0.10( 7.56%)d 0.17( 12.98%) + f 0.05( 4.03%) + 0.0000 0.0009 0.8661 0.0644 0.0034 + -0.0028 -0.1074 -0.2121 0.0147 -0.1356 + -0.0205 0.0000 0.0008 0.0001 -0.1222 + -0.0293 -0.0003 0.0004 0.0000 0.0004 + -0.0317 -0.2148 0.1337 0.2213 0.0003 + -0.1615 -0.0413 -0.0001 0.0001 -0.0115 + -0.1113 + 363. (0.00046) RY ( 5) C 11 s( 0.00%)p 1.00( 10.45%)d 8.53( 89.08%) + f 0.05( 0.48%) + 0.0000 0.0000 0.0001 -0.0001 0.0000 + 0.0000 0.0000 0.0004 0.0000 -0.0001 + -0.0002 0.0051 0.1400 -0.2913 0.0005 + -0.0008 -0.2486 0.3565 0.2886 -0.7865 + -0.0006 0.0000 0.0009 -0.0005 -0.0230 + 0.0001 0.0000 -0.0648 -0.0060 -0.0003 + 0.0001 + 364. (0.00038) RY ( 6) C 11 s( 0.48%)p43.32( 20.69%)d99.99( 78.13%) + f 1.46( 0.70%) + 0.0000 -0.0045 -0.0125 0.0657 0.0168 + 0.0067 0.0406 0.2482 -0.0075 -0.0765 + 0.3711 0.0000 -0.0003 -0.0001 0.5338 + -0.4597 0.0002 0.0002 -0.0006 0.0003 + -0.0655 -0.3930 -0.1966 0.2962 -0.0001 + 0.0229 0.0105 -0.0001 -0.0002 0.0075 + 0.0793 + 365. (0.00027) RY ( 7) C 11 s( 1.20%)p43.60( 52.42%)d34.07( 40.96%) + f 4.50( 5.41%) + 0.0000 0.0141 0.0324 0.0984 -0.0330 + -0.0113 -0.1611 -0.2407 -0.0099 0.1069 + 0.6548 0.0000 -0.0004 0.0017 -0.0058 + 0.2200 -0.0014 0.0000 -0.0008 -0.0003 + -0.5282 0.0629 0.1139 -0.2555 -0.0003 + 0.0427 -0.0207 -0.0004 -0.0004 -0.0330 + 0.2254 + 366. (0.00024) RY ( 8) C 11 s( 0.00%)p 1.00( 46.50%)d 1.13( 52.41%) + f 0.02( 1.09%) + 0.0000 -0.0002 0.0001 0.0012 0.0001 + 0.0000 0.0004 0.0007 0.0000 0.0001 + 0.0012 -0.0146 -0.0956 0.6751 -0.0003 + 0.0005 -0.7183 0.0269 -0.0731 -0.0458 + 0.0040 0.0010 -0.0023 0.0007 -0.0524 + -0.0007 -0.0002 -0.0879 -0.0193 -0.0005 + -0.0023 + 367. (0.00023) RY ( 9) C 11 s( 5.62%)p 4.42( 24.85%)d10.35( 58.11%) + f 2.03( 11.42%) + 0.0000 -0.0235 0.0523 0.2298 0.0080 + 0.0042 0.0218 -0.0886 0.0020 0.0658 + 0.4856 0.0001 0.0013 -0.0035 -0.0198 + 0.2104 0.0036 -0.0003 0.0017 -0.0005 + 0.5970 0.1695 -0.3886 -0.0153 0.0005 + -0.1217 -0.0807 0.0007 0.0004 -0.0729 + -0.2959 + 368. (0.00015) RY (10) C 11 s( 10.93%)p 6.05( 66.10%)d 1.15( 12.62%) + f 0.95( 10.34%) + 0.0000 0.0014 -0.2165 0.2497 0.0093 + -0.0059 0.0820 -0.7732 -0.0141 0.1473 + -0.1860 0.0000 0.0002 0.0009 0.2107 + -0.0700 0.0000 0.0004 -0.0003 -0.0006 + 0.1689 -0.1758 0.0471 0.1238 -0.0003 + -0.1205 -0.0718 0.0002 -0.0002 0.0516 + 0.2848 + 369. (0.00007) RY (11) C 11 s( 0.00%)p 1.00( 31.19%)d 1.01( 31.60%) + f 1.19( 37.20%) + 370. (0.00007) RY (12) C 11 s( 8.41%)p 0.46( 3.86%)d 7.42( 62.38%) + f 3.02( 25.35%) + 371. (0.00005) RY (13) C 11 s( 12.83%)p 0.18( 2.37%)d 5.79( 74.33%) + f 0.82( 10.46%) + 372. (0.00003) RY (14) C 11 s( 2.72%)p 1.93( 5.26%)d18.28( 49.78%) + f15.51( 42.24%) + 373. (0.00002) RY (15) C 11 s( 1.44%)p 2.37( 3.42%)d43.64( 62.87%) + f22.41( 32.28%) + 374. (0.00002) RY (16) C 11 s( 0.00%)p 1.00( 12.56%)d 1.93( 24.17%) + f 5.04( 63.27%) + 375. (0.00001) RY (17) C 11 s( 35.16%)p 0.18( 6.45%)d 1.34( 47.18%) + f 0.32( 11.21%) + 376. (0.00001) RY (18) C 11 s( 0.01%)p 1.00( 5.83%)d 5.85( 34.11%) + f10.30( 60.05%) + 377. (0.00001) RY (19) C 11 s( 0.00%)p 1.00( 9.61%)d 7.74( 74.43%) + f 1.66( 15.96%) + 378. (0.00000) RY (20) C 11 s( 9.32%)p 0.52( 4.83%)d 2.82( 26.30%) + f 6.39( 59.56%) + 379. (0.00000) RY (21) C 11 s( 7.05%)p 1.70( 12.01%)d 2.87( 20.22%) + f 8.61( 60.72%) + 380. (0.00000) RY (22) C 11 s( 0.01%)p 1.00( 7.02%)d 8.34( 58.55%) + f 4.91( 34.43%) + 381. (0.00000) RY (23) C 11 s( 3.09%)p 0.29( 0.89%)d 5.92( 18.31%) + f25.11( 77.70%) + 382. (0.00000) RY (24) C 11 s( 27.89%)p 0.26( 7.15%)d 0.80( 22.37%) + f 1.53( 42.59%) + 383. (0.00000) RY (25) C 11 s( 0.00%)p 1.00( 1.93%)d 5.54( 10.67%) + f45.38( 87.41%) + 384. (0.00000) RY (26) C 11 s( 92.91%)p 0.00( 0.11%)d 0.02( 1.51%) + f 0.06( 5.47%) + 385. (0.00186) RY ( 1) C 12 s( 5.98%)p12.00( 71.73%)d 3.52( 21.04%) + f 0.21( 1.26%) + 0.0000 -0.0050 0.2440 0.0145 0.0031 + -0.0062 0.0885 -0.0040 0.0160 0.4401 + -0.0613 -0.0041 -0.6742 0.2392 0.0272 + 0.0387 0.0077 0.0375 -0.0855 -0.2484 + -0.0081 -0.0714 -0.3271 0.1597 -0.0961 + -0.0074 -0.0260 0.0476 0.0062 0.0055 + -0.0162 + 386. (0.00102) RY ( 2) C 12 s( 12.87%)p 5.42( 69.80%)d 1.29( 16.62%) + f 0.06( 0.71%) + 0.0000 -0.0059 0.3445 -0.0997 0.0054 + 0.0014 -0.2194 0.0189 -0.0044 -0.7200 + 0.0463 -0.0020 -0.3577 0.0303 -0.0160 + 0.0342 0.0522 0.0653 0.0043 0.2709 + 0.1086 -0.2149 -0.1367 0.0880 -0.0150 + -0.0410 0.0302 -0.0212 -0.0030 -0.0086 + 0.0614 + 387. (0.00039) RY ( 3) C 12 s( 25.15%)p 2.31( 58.12%)d 0.64( 16.01%) + f 0.03( 0.72%) + 0.0000 -0.0027 0.4977 -0.0609 0.0005 + 0.0045 -0.6468 0.0162 0.0030 0.2789 + -0.1894 -0.0097 0.2107 0.0663 0.1763 + 0.0845 0.0341 0.0736 0.2888 0.0021 + -0.0072 0.1185 0.1074 -0.0796 0.0208 + -0.0348 0.0538 0.0460 0.0188 -0.0056 + 0.0140 + 388. (0.00024) RY ( 4) C 12 s( 12.56%)p 2.86( 35.94%)d 3.64( 45.72%) + f 0.46( 5.78%) + 0.0000 0.0063 0.1522 0.3200 -0.0021 + 0.0050 -0.1597 -0.0087 -0.0053 -0.0140 + 0.3745 0.0000 0.2472 0.3635 -0.4861 + 0.0608 0.0515 0.0749 -0.3269 -0.1835 + 0.2560 -0.0045 -0.0226 -0.0480 -0.0681 + -0.0518 -0.0528 0.2064 0.0276 0.0237 + 0.0613 + 389. (0.00021) RY ( 5) C 12 s( 9.42%)p 1.49( 14.04%)d 7.18( 67.60%) + f 0.95( 8.94%) + 0.0000 -0.0051 -0.0942 0.2915 0.0182 + -0.0055 0.0618 -0.0549 -0.0106 0.0531 + -0.1814 -0.0250 0.0289 0.3101 0.1937 + -0.4806 -0.0713 -0.1348 0.2397 0.2313 + 0.4379 -0.1596 0.0914 0.2187 -0.0458 + 0.0808 0.0924 0.1845 -0.1413 0.0682 + 0.1166 + 390. (0.00014) RY ( 6) C 12 s( 5.89%)p 3.20( 18.87%)d11.49( 67.73%) + f 1.27( 7.51%) + 0.0000 -0.0119 0.2135 -0.1108 0.0310 + -0.0093 0.2445 0.2244 -0.0045 0.1205 + -0.1285 -0.0216 -0.0258 -0.2153 -0.4492 + 0.2225 -0.1338 0.1607 0.1765 0.0718 + 0.1675 -0.1248 0.3952 0.3823 0.0707 + 0.1256 0.1560 0.0740 0.0937 0.1026 + -0.0720 + 391. (0.00012) RY ( 7) C 12 s( 4.19%)p11.01( 46.19%)d10.96( 45.97%) + f 0.87( 3.65%) + 0.0000 0.0104 0.1690 0.1143 0.0141 + -0.0045 0.4655 -0.1491 0.0052 -0.1572 + -0.1566 0.0032 0.3146 0.2733 0.2468 + 0.3861 0.2221 0.2949 0.2467 -0.0952 + -0.0498 -0.0188 -0.1807 0.0895 -0.0659 + -0.1504 -0.0024 0.0616 0.0275 -0.0294 + 0.0639 + 392. (0.00007) RY ( 8) C 12 s( 7.67%)p 1.99( 15.28%)d 7.83( 60.06%) + f 2.21( 16.99%) + 393. (0.00005) RY ( 9) C 12 s( 1.52%)p23.82( 36.28%)d38.58( 58.76%) + f 2.25( 3.43%) + 394. (0.00004) RY (10) C 12 s( 1.20%)p 7.91( 9.51%)d61.88( 74.36%) + f12.42( 14.93%) + 395. (0.00003) RY (11) C 12 s( 27.28%)p 0.77( 21.04%)d 1.26( 34.40%) + f 0.63( 17.28%) + 396. (0.00002) RY (12) C 12 s( 3.18%)p 2.13( 6.77%)d24.59( 78.24%) + f 3.71( 11.81%) + 397. (0.00001) RY (13) C 12 s( 6.24%)p 5.75( 35.89%)d 6.95( 43.36%) + f 2.33( 14.51%) + 398. (0.00001) RY (14) C 12 s( 24.07%)p 0.72( 17.42%)d 1.72( 41.47%) + f 0.71( 17.04%) + 399. (0.00000) RY (15) C 12 s( 18.49%)p 2.74( 50.64%)d 1.09( 20.19%) + f 0.58( 10.68%) + 400. (0.00000) RY (16) C 12 s( 13.31%)p 0.11( 1.45%)d 2.42( 32.23%) + f 3.98( 53.02%) + 401. (0.00000) RY (17) C 12 s( 5.95%)p 2.06( 12.24%)d 7.24( 43.03%) + f 6.52( 38.78%) + 402. (0.00000) RY (18) C 12 s( 20.42%)p 0.07( 1.42%)d 2.87( 58.66%) + f 0.96( 19.51%) + 403. (0.00000) RY (19) C 12 s( 50.30%)p 0.01( 0.27%)d 0.29( 14.56%) + f 0.69( 34.87%) + 404. (0.00000) RY (20) C 12 s( 5.31%)p 8.87( 47.11%)d 6.51( 34.56%) + f 2.45( 13.03%) + 405. (0.00000) RY (21) C 12 s( 1.73%)p 0.85( 1.47%)d 5.51( 9.50%) + f50.58( 87.30%) + 406. (0.00000) RY (22) C 12 s( 2.03%)p 6.78( 13.77%)d14.86( 30.20%) + f26.58( 54.00%) + 407. (0.00000) RY (23) C 12 s( 2.58%)p 3.22( 8.32%)d 2.30( 5.94%) + f32.23( 83.16%) + 408. (0.00000) RY (24) C 12 s( 8.52%)p 0.47( 3.97%)d 2.54( 21.67%) + f 7.72( 65.84%) + 409. (0.00000) RY (25) C 12 s( 8.74%)p 0.14( 1.24%)d 4.62( 40.36%) + f 5.68( 49.66%) + 410. (0.00000) RY (26) C 12 s( 15.54%)p 0.10( 1.62%)d 1.11( 17.32%) + f 4.22( 65.53%) + 411. (0.00149) RY ( 1) C 13 s( 2.24%)p32.57( 72.86%)d10.56( 23.62%) + f 0.58( 1.29%) + 0.0000 -0.0017 0.1464 0.0119 0.0283 + -0.0053 0.4750 0.2057 -0.0189 0.6613 + 0.1512 0.0000 -0.0001 -0.0001 0.0619 + 0.3517 -0.0002 0.0000 0.0000 0.0002 + -0.2798 0.1230 0.1119 -0.0524 -0.0001 + 0.0890 0.0450 0.0001 0.0000 -0.0312 + 0.0441 + 412. (0.00104) RY ( 2) C 13 s( 3.07%)p25.14( 77.09%)d 6.27( 19.24%) + f 0.20( 0.61%) + 0.0000 -0.0075 0.1701 0.0406 -0.0045 + -0.0077 0.6736 0.0861 -0.0033 -0.5525 + -0.0665 0.0000 -0.0004 0.0000 -0.0279 + -0.1884 -0.0002 0.0003 0.0000 -0.0002 + -0.1236 0.0470 0.1912 -0.3196 -0.0001 + 0.0374 -0.0331 0.0000 0.0000 -0.0495 + -0.0333 + 413. (0.00025) RY ( 3) C 13 s( 5.67%)p 3.31( 18.75%)d11.74( 66.54%) + f 1.60( 9.05%) + 0.0000 -0.0037 0.0397 0.2336 0.0233 + -0.0335 -0.1580 0.3577 0.0100 0.1532 + 0.0991 0.0000 0.0000 -0.0001 -0.4775 + -0.2297 0.0000 0.0003 0.0000 -0.0001 + 0.3743 0.2294 0.4226 -0.1151 -0.0003 + 0.2419 -0.0745 0.0000 -0.0001 0.0870 + -0.1372 + 414. (0.00016) RY ( 4) C 13 s( 0.00%)p 1.00( 38.94%)d 1.39( 54.22%) + f 0.18( 6.84%) + 0.0000 0.0000 0.0001 0.0000 0.0000 + 0.0000 -0.0002 0.0000 0.0000 0.0001 + 0.0000 -0.0182 -0.5889 0.2056 0.0001 + -0.0003 -0.1878 0.1554 0.2855 0.6335 + 0.0000 -0.0003 0.0000 0.0000 -0.0352 + -0.0002 0.0002 0.0252 -0.2579 -0.0001 + -0.0001 + 415. (0.00012) RY ( 5) C 13 s( 0.00%)p 1.00( 25.48%)d 2.52( 64.21%) + f 0.40( 10.31%) + 0.0000 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0002 0.0000 0.0000 -0.0001 + 0.0001 0.0254 0.5037 0.0210 0.0002 + -0.0001 0.4444 0.4862 0.2230 0.3982 + -0.0002 -0.0004 0.0004 0.0003 0.1890 + 0.0003 0.0000 -0.2594 0.0078 -0.0002 + 0.0001 + 416. (0.00008) RY ( 6) C 13 s( 13.83%)p 2.17( 30.01%)d 3.01( 41.66%) + f 1.05( 14.51%) + 417. (0.00006) RY ( 7) C 13 s( 0.00%)p 1.00( 41.99%)d 1.12( 46.96%) + f 0.26( 11.04%) + 418. (0.00004) RY ( 8) C 13 s( 50.87%)p 0.03( 1.36%)d 0.91( 46.24%) + f 0.03( 1.53%) + 419. (0.00002) RY ( 9) C 13 s( 0.00%)p 1.00( 40.24%)d 1.27( 50.91%) + f 0.22( 8.84%) + 420. (0.00002) RY (10) C 13 s( 23.88%)p 0.17( 3.99%)d 2.96( 70.80%) + f 0.06( 1.33%) + 421. (0.00001) RY (11) C 13 s( 0.00%)p 1.00( 27.37%)d 2.59( 70.99%) + f 0.06( 1.64%) + 422. (0.00001) RY (12) C 13 s( 45.39%)p 0.77( 34.92%)d 0.35( 15.85%) + f 0.08( 3.84%) + 423. (0.00000) RY (13) C 13 s( 10.63%)p 1.88( 19.97%)d 4.27( 45.44%) + f 2.25( 23.95%) + 424. (0.00000) RY (14) C 13 s( 23.37%)p 2.20( 51.39%)d 0.82( 19.27%) + f 0.26( 5.97%) + 425. (0.00000) RY (15) C 13 s( 20.88%)p 0.69( 14.47%)d 1.08( 22.53%) + f 2.02( 42.12%) + 426. (0.00000) RY (16) C 13 s( 10.44%)p 3.51( 36.61%)d 4.85( 50.64%) + f 0.22( 2.31%) + 427. (0.00000) RY (17) C 13 s( 32.97%)p 0.17( 5.55%)d 0.64( 21.05%) + f 1.23( 40.44%) + 428. (0.00000) RY (18) C 13 s( 0.00%)p 1.00( 5.14%)d 6.45( 33.17%) + f11.99( 61.69%) + 429. (0.00000) RY (19) C 13 s( 29.10%)p 0.07( 1.96%)d 1.10( 32.01%) + f 1.27( 36.93%) + 430. (0.00000) RY (20) C 13 s( 0.00%)p 1.00( 0.99%)d23.08( 22.74%) + f77.41( 76.27%) + 431. (0.00000) RY (21) C 13 s( 2.82%)p 5.09( 14.35%)d 8.48( 23.88%) + f20.93( 58.95%) + 432. (0.00000) RY (22) C 13 s( 5.31%)p 0.14( 0.76%)d 3.11( 16.54%) + f14.57( 77.39%) + 433. (0.00000) RY (23) C 13 s( 0.00%)p 1.00( 2.96%)d 3.67( 10.86%) + f29.15( 86.18%) + 434. (0.00000) RY (24) C 13 s( 0.00%)p 1.00( 17.00%)d 2.70( 45.83%) + f 2.19( 37.17%) + 435. (0.00000) RY (25) C 13 s( 9.43%)p 0.43( 4.06%)d 4.57( 43.06%) + f 4.61( 43.45%) + 436. (0.00000) RY (26) C 13 s( 10.25%)p 1.19( 12.19%)d 4.03( 41.29%) + f 3.54( 36.27%) + 437. (0.00186) RY ( 1) C 14 s( 5.98%)p12.00( 71.73%)d 3.52( 21.04%) + f 0.21( 1.26%) + 0.0000 -0.0050 0.2440 0.0145 0.0031 + -0.0062 0.0890 0.0042 0.0160 0.4399 + -0.0611 0.0041 0.6742 -0.2392 0.0272 + 0.0388 0.0073 -0.0378 0.0858 0.2483 + -0.0080 -0.0713 -0.3270 0.1599 0.0961 + -0.0072 -0.0261 -0.0476 -0.0062 0.0054 + -0.0161 + 438. (0.00102) RY ( 2) C 14 s( 12.88%)p 5.42( 69.79%)d 1.29( 16.62%) + f 0.06( 0.71%) + 0.0000 -0.0059 0.3447 -0.0996 0.0054 + 0.0014 -0.2191 -0.0189 -0.0044 -0.7202 + 0.0463 0.0020 0.3576 -0.0303 -0.0158 + 0.0340 0.0518 -0.0656 -0.0043 -0.2709 + 0.1085 -0.2149 -0.1368 0.0877 0.0151 + -0.0409 0.0302 0.0212 0.0030 -0.0085 + 0.0614 + 439. (0.00039) RY ( 3) C 14 s( 25.14%)p 2.31( 58.17%)d 0.64( 15.97%) + f 0.03( 0.72%) + 0.0000 -0.0027 0.4976 -0.0610 0.0005 + 0.0045 -0.6473 -0.0163 0.0030 0.2792 + -0.1893 0.0097 -0.2100 -0.0664 0.1753 + 0.0842 0.0343 -0.0734 -0.2887 -0.0021 + -0.0073 0.1185 0.1072 -0.0798 -0.0207 + -0.0348 0.0539 -0.0459 -0.0187 -0.0056 + 0.0140 + 440. (0.00024) RY ( 4) C 14 s( 12.56%)p 2.86( 35.95%)d 3.64( 45.71%) + f 0.46( 5.78%) + 0.0000 0.0063 0.1518 0.3202 -0.0021 + 0.0050 -0.1599 0.0091 -0.0053 -0.0141 + 0.3749 0.0000 -0.2469 -0.3634 -0.4857 + 0.0605 0.0511 -0.0747 0.3274 0.1833 + 0.2565 -0.0044 -0.0225 -0.0481 0.0682 + -0.0514 -0.0527 -0.2065 -0.0275 0.0235 + 0.0615 + 441. (0.00021) RY ( 5) C 14 s( 9.41%)p 1.49( 14.02%)d 7.19( 67.64%) + f 0.95( 8.94%) + 0.0000 -0.0051 -0.0943 0.2912 0.0182 + -0.0055 0.0617 0.0551 -0.0106 0.0533 + -0.1816 0.0250 -0.0286 -0.3098 0.1933 + -0.4808 -0.0715 0.1345 -0.2403 -0.2312 + 0.4377 -0.1600 0.0917 0.2189 0.0455 + 0.0813 0.0924 -0.1842 0.1412 0.0681 + 0.1168 + 442. (0.00014) RY ( 6) C 14 s( 5.89%)p 3.20( 18.87%)d11.50( 67.73%) + f 1.27( 7.51%) + 0.0000 -0.0119 0.2134 -0.1107 0.0310 + -0.0093 0.2445 -0.2248 -0.0045 0.1202 + -0.1281 0.0216 0.0256 0.2151 -0.4491 + 0.2231 -0.1336 -0.1615 -0.1759 -0.0720 + 0.1674 -0.1246 0.3955 0.3820 -0.0709 + 0.1256 0.1561 -0.0739 -0.0937 0.1024 + -0.0719 + 443. (0.00012) RY ( 7) C 14 s( 4.23%)p10.92( 46.16%)d10.87( 45.96%) + f 0.86( 3.64%) + 0.0000 0.0104 0.1696 0.1149 0.0141 + -0.0045 0.4648 0.1495 0.0052 -0.1569 + -0.1563 -0.0032 -0.3152 -0.2734 0.2471 + 0.3862 0.2218 -0.2947 -0.2468 0.0951 + -0.0495 -0.0184 -0.1809 0.0893 0.0663 + -0.1499 -0.0025 -0.0621 -0.0275 -0.0294 + 0.0640 + 444. (0.00007) RY ( 8) C 14 s( 7.67%)p 1.99( 15.25%)d 7.84( 60.09%) + f 2.21( 16.98%) + 445. (0.00005) RY ( 9) C 14 s( 1.52%)p23.85( 36.34%)d38.53( 58.71%) + f 2.25( 3.43%) + 446. (0.00004) RY (10) C 14 s( 1.20%)p 7.87( 9.42%)d62.22( 74.44%) + f12.49( 14.94%) + 447. (0.00003) RY (11) C 14 s( 27.29%)p 0.77( 21.09%)d 1.26( 34.34%) + f 0.63( 17.29%) + 448. (0.00002) RY (12) C 14 s( 3.18%)p 2.13( 6.75%)d24.63( 78.25%) + f 3.72( 11.82%) + 449. (0.00001) RY (13) C 14 s( 6.24%)p 5.76( 35.93%)d 6.95( 43.35%) + f 2.32( 14.48%) + 450. (0.00001) RY (14) C 14 s( 24.01%)p 0.73( 17.41%)d 1.73( 41.50%) + f 0.71( 17.09%) + 451. (0.00000) RY (15) C 14 s( 18.56%)p 2.73( 50.66%)d 1.09( 20.14%) + f 0.57( 10.65%) + 452. (0.00000) RY (16) C 14 s( 13.32%)p 0.11( 1.47%)d 2.43( 32.35%) + f 3.97( 52.87%) + 453. (0.00000) RY (17) C 14 s( 5.93%)p 2.06( 12.22%)d 7.25( 42.98%) + f 6.56( 38.87%) + 454. (0.00000) RY (18) C 14 s( 20.43%)p 0.07( 1.42%)d 2.88( 58.93%) + f 0.94( 19.22%) + 455. (0.00000) RY (19) C 14 s( 50.28%)p 0.01( 0.28%)d 0.29( 14.65%) + f 0.69( 34.80%) + 456. (0.00000) RY (20) C 14 s( 5.37%)p 8.77( 47.09%)d 6.47( 34.74%) + f 2.38( 12.79%) + 457. (0.00000) RY (21) C 14 s( 15.57%)p 0.11( 1.65%)d 1.10( 17.20%) + f 4.21( 65.58%) + 458. (0.00000) RY (22) C 14 s( 2.01%)p 6.83( 13.70%)d14.97( 30.05%) + f27.03( 54.24%) + 459. (0.00000) RY (23) C 14 s( 2.56%)p 3.25( 8.32%)d 2.32( 5.93%) + f32.50( 83.19%) + 460. (0.00000) RY (24) C 14 s( 8.49%)p 0.47( 3.98%)d 2.55( 21.69%) + f 7.75( 65.84%) + 461. (0.00000) RY (25) C 14 s( 8.85%)p 0.14( 1.23%)d 4.52( 40.02%) + f 5.64( 49.90%) + 462. (0.00000) RY (26) C 14 s( 1.60%)p 0.92( 1.47%)d 5.96( 9.54%) + f54.63( 87.39%) + 463. (0.00089) RY ( 1) H 15 s( 99.39%)p 0.01( 0.61%) + 0.0020 0.9969 0.0026 -0.0772 0.0130 + 0.0000 + 464. (0.00011) RY ( 2) H 15 s( 97.14%)p 0.03( 2.86%) + -0.0039 -0.0054 0.9856 -0.0084 0.1683 + -0.0131 + 465. (0.00011) RY ( 3) H 15 s( 0.02%)p99.99( 99.98%) + -0.0001 -0.0001 0.0130 -0.0004 0.0020 + 0.9999 + 466. (0.00007) RY ( 4) H 15 s( 0.60%)p99.99( 99.40%) + 467. (0.00001) RY ( 5) H 15 s( 2.93%)p33.10( 97.07%) + 468. (0.00052) RY ( 1) H 16 s( 99.33%)p 0.01( 0.67%) + 0.0007 0.9966 0.0029 -0.0690 0.0443 + -0.0001 + 469. (0.00010) RY ( 2) H 16 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0004 0.0001 0.0001 + -1.0000 + 470. (0.00009) RY ( 3) H 16 s( 98.20%)p 0.02( 1.80%) + 471. (0.00007) RY ( 4) H 16 s( 0.63%)p99.99( 99.37%) + 472. (0.00001) RY ( 5) H 16 s( 1.93%)p50.92( 98.07%) + 473. (0.00046) RY ( 1) H 17 s( 99.79%)p 0.00( 0.21%) + 0.0002 0.9989 0.0041 0.0034 -0.0461 + 0.0000 + 474. (0.00012) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0004 0.0001 0.0001 + -1.0000 + 475. (0.00010) RY ( 3) H 17 s( 97.05%)p 0.03( 2.95%) + 476. (0.00005) RY ( 4) H 17 s( 1.54%)p63.89( 98.46%) + 477. (0.00001) RY ( 5) H 17 s( 1.70%)p57.90( 98.30%) + 478. (0.00071) RY ( 1) H 18 s( 97.96%)p 0.02( 2.04%) + 0.0001 0.9898 0.0021 -0.0643 0.0046 + 0.1272 + 479. (0.00013) RY ( 2) H 18 s( 3.77%)p25.53( 96.23%) + 0.0028 -0.0476 0.1882 -0.8912 -0.4042 + -0.0689 + 480. (0.00006) RY ( 3) H 18 s( 16.09%)p 5.22( 83.91%) + 481. (0.00002) RY ( 4) H 18 s( 23.41%)p 3.27( 76.59%) + 482. (0.00001) RY ( 5) H 18 s( 58.86%)p 0.70( 41.14%) + 483. (0.00071) RY ( 1) H 19 s( 97.97%)p 0.02( 2.03%) + 0.0001 0.9898 0.0021 -0.0643 0.0047 + -0.1272 + 484. (0.00013) RY ( 2) H 19 s( 3.77%)p25.53( 96.23%) + 0.0028 -0.0476 0.1882 -0.8912 -0.4041 + 0.0691 + 485. (0.00006) RY ( 3) H 19 s( 16.10%)p 5.21( 83.90%) + 486. (0.00002) RY ( 4) H 19 s( 23.42%)p 3.27( 76.58%) + 487. (0.00001) RY ( 5) H 19 s( 58.85%)p 0.70( 41.15%) + 488. (0.00046) RY ( 1) H 20 s( 93.90%)p 0.06( 6.10%) + -0.0021 0.9690 -0.0050 0.0176 -0.2454 + -0.0227 + 489. (0.00012) RY ( 2) H 20 s( 0.41%)p99.99( 99.59%) + -0.0003 -0.0227 0.0596 0.9975 -0.0210 + 0.0210 + 490. (0.00005) RY ( 3) H 20 s( 9.58%)p 9.44( 90.42%) + 491. (0.00004) RY ( 4) H 20 s( 55.71%)p 0.79( 44.29%) + 492. (0.00001) RY ( 5) H 20 s( 40.51%)p 1.47( 59.49%) + 493. (0.00073) RY ( 1) H 21 s( 98.27%)p 0.02( 1.73%) + -0.0002 0.9913 0.0014 0.0559 0.0998 + -0.0652 + 494. (0.00013) RY ( 2) H 21 s( 2.46%)p39.72( 97.54%) + 0.0046 -0.0382 0.1519 0.9772 -0.1265 + 0.0670 + 495. (0.00004) RY ( 3) H 21 s( 24.27%)p 3.12( 75.73%) + 496. (0.00003) RY ( 4) H 21 s( 42.00%)p 1.38( 58.00%) + 497. (0.00001) RY ( 5) H 21 s( 33.12%)p 2.02( 66.88%) + 498. (0.00047) RY ( 1) H 22 s( 91.49%)p 0.09( 8.51%) + -0.0020 0.9565 0.0037 -0.0531 0.2868 + 0.0001 + 499. (0.00011) RY ( 2) H 22 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0005 -0.0003 + 1.0000 + 500. (0.00005) RY ( 3) H 22 s( 22.77%)p 3.39( 77.23%) + 501. (0.00002) RY ( 4) H 22 s( 61.55%)p 0.62( 38.45%) + 502. (0.00001) RY ( 5) H 22 s( 24.27%)p 3.12( 75.73%) + 503. (0.00053) RY ( 1) H 23 s( 96.43%)p 0.04( 3.57%) + -0.0016 0.9820 0.0016 -0.1143 -0.1503 + 0.0000 + 504. (0.00014) RY ( 2) H 23 s( 0.00%)p 1.00(100.00%) + 0.0000 0.0000 0.0000 0.0004 -0.0002 + 1.0000 + 505. (0.00004) RY ( 3) H 23 s( 38.18%)p 1.62( 61.82%) + 506. (0.00002) RY ( 4) H 23 s( 39.90%)p 1.51( 60.10%) + 507. (0.00001) RY ( 5) H 23 s( 25.60%)p 2.91( 74.40%) + 508. (0.00046) RY ( 1) H 24 s( 93.89%)p 0.07( 6.11%) + -0.0021 0.9690 -0.0050 0.0178 -0.2455 + 0.0225 + 509. (0.00012) RY ( 2) H 24 s( 0.41%)p99.99( 99.59%) + -0.0003 -0.0228 0.0594 0.9975 -0.0210 + -0.0218 + 510. (0.00005) RY ( 3) H 24 s( 9.58%)p 9.43( 90.42%) + 511. (0.00004) RY ( 4) H 24 s( 55.72%)p 0.79( 44.28%) + 512. (0.00001) RY ( 5) H 24 s( 40.50%)p 1.47( 59.50%) + 513. (0.00073) RY ( 1) H 25 s( 98.27%)p 0.02( 1.73%) + -0.0002 0.9913 0.0014 0.0560 0.0998 + 0.0651 + 514. (0.00013) RY ( 2) H 25 s( 2.46%)p39.64( 97.54%) + 0.0046 -0.0382 0.1521 0.9771 -0.1265 + -0.0680 + 515. (0.00004) RY ( 3) H 25 s( 24.21%)p 3.13( 75.79%) + 516. (0.00003) RY ( 4) H 25 s( 42.05%)p 1.38( 57.95%) + 517. (0.00001) RY ( 5) H 25 s( 33.12%)p 2.02( 66.88%) + + + 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 + =============================================================================== + 28. LP ( 1) O 1 -- -- 90.0 264.8 -- -- -- -- + 29. LP ( 2) O 1 -- -- 90.0 355.5 -- -- -- -- + 31. LP ( 2)Br 6 -- -- 90.0 72.7 -- -- -- -- + 32. LP ( 3)Br 6 -- -- 178.9 158.7 -- -- -- -- + 34. BD ( 2) O 1- C 2 90.0 84.8 1.1 84.6 89.0 177.5 265.2 87.6 + 35. BD ( 1) C 2- C 3 90.0 31.6 90.0 25.5 6.1 90.0 216.4 4.8 + 36. BD ( 1) C 2- C 11 90.0 139.5 90.0 143.6 4.1 90.0 317.4 2.1 + 37. BD ( 1) C 3- C 4 90.0 339.5 90.0 337.2 2.3 90.0 160.6 1.1 + 38. BD ( 1) C 3- C 9 90.0 102.0 90.0 99.9 2.1 90.0 283.9 1.9 + 39. BD ( 2) C 3- C 9 90.0 102.0 0.8 91.4 89.2 179.0 303.5 89.0 + 40. BD ( 1) C 4- C 5 90.0 42.2 90.0 39.7 2.5 90.0 224.6 2.4 + 41. BD ( 2) C 4- C 5 90.0 42.2 1.1 57.7 89.0 179.1 198.0 89.1 + 44. BD ( 1) C 5- C 7 90.0 100.9 90.0 98.9 2.0 90.0 282.9 2.0 + 45. BD ( 1) C 7- C 8 90.0 160.5 -- -- -- 90.0 341.7 1.2 + 46. BD ( 2) C 7- C 8 90.0 160.5 1.0 179.6 89.1 179.1 320.0 89.1 + 48. BD ( 1) C 8- C 9 90.0 221.4 90.0 219.5 1.9 90.0 44.0 2.6 + 50. BD ( 1) C 9- C 10 90.0 170.2 90.0 165.8 4.4 90.0 353.3 3.1 + 51. BD ( 1) C 10- C 11 90.0 245.2 90.0 242.5 2.7 90.0 68.5 3.4 + 54. BD ( 1) C 11- C 12 133.6 192.4 143.3 194.8 9.9 55.0 11.1 8.6 + 55. BD ( 1) C 11- C 14 46.4 192.4 36.6 194.8 9.9 125.1 11.2 8.6 + 56. BD ( 1) C 12- C 13 45.9 165.7 55.5 167.1 9.6 143.7 342.7 9.9 + 59. BD ( 1) C 13- C 14 46.0 345.7 36.3 342.7 9.9 124.4 167.1 9.6 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 28. LP ( 1) O 1 66. BD*( 1) C 2- C 3 2.53 1.13 0.048 + 28. LP ( 1) O 1 67. BD*( 1) C 2- C 11 2.46 1.07 0.046 + 28. LP ( 1) O 1 121. RY ( 1) C 2 14.42 1.98 0.151 + 28. LP ( 1) O 1 135. RY (15) C 2 0.51 2.76 0.034 + 29. LP ( 2) O 1 66. BD*( 1) C 2- C 3 30.10 0.83 0.141 + 29. LP ( 2) O 1 67. BD*( 1) C 2- C 11 30.36 0.77 0.137 + 29. LP ( 2) O 1 82. BD*( 1) C 10- C 11 0.70 0.75 0.020 + 29. LP ( 2) O 1 122. RY ( 2) C 2 1.58 2.75 0.059 + 29. LP ( 2) O 1 123. RY ( 3) C 2 0.68 3.39 0.043 + 29. LP ( 2) O 1 125. RY ( 5) C 2 0.81 3.66 0.049 + 30. LP ( 1)Br 6 71. BD*( 1) C 4- C 5 1.54 1.37 0.041 + 30. LP ( 1)Br 6 75. BD*( 1) C 5- C 7 1.59 1.34 0.041 + 30. LP ( 1)Br 6 199. RY ( 1) C 5 0.85 2.09 0.038 + 31. LP ( 2)Br 6 68. BD*( 1) C 3- C 4 0.67 0.99 0.023 + 31. LP ( 2)Br 6 71. BD*( 1) C 4- C 5 4.72 0.98 0.061 + 31. LP ( 2)Br 6 75. BD*( 1) C 5- C 7 4.62 0.96 0.059 + 31. LP ( 2)Br 6 76. BD*( 1) C 7- C 8 0.68 0.99 0.023 + 31. LP ( 2)Br 6 200. RY ( 2) C 5 0.73 1.58 0.030 + 32. LP ( 3)Br 6 72. BD*( 2) C 4- C 5 15.35 0.43 0.072 + 32. LP ( 3)Br 6 201. RY ( 3) C 5 1.09 1.38 0.035 + 33. BD ( 1) O 1- C 2 69. BD*( 1) C 3- C 9 0.70 1.63 0.030 + 33. BD ( 1) O 1- C 2 82. BD*( 1) C 10- C 11 0.57 1.42 0.025 + 33. BD ( 1) O 1- C 2 121. RY ( 1) C 2 0.55 2.35 0.032 + 33. BD ( 1) O 1- C 2 147. RY ( 1) C 3 0.55 2.51 0.033 + 33. BD ( 1) O 1- C 2 359. RY ( 1) C 11 0.82 2.44 0.040 + 34. BD ( 2) O 1- C 2 70. BD*( 2) C 3- C 9 5.39 0.54 0.048 + 34. BD ( 2) O 1- C 2 85. BD*( 1) C 11- C 12 1.30 0.85 0.030 + 34. BD ( 2) O 1- C 2 86. BD*( 1) C 11- C 14 1.30 0.85 0.030 + 34. BD ( 2) O 1- C 2 149. RY ( 3) C 3 0.60 1.17 0.024 + 35. BD ( 1) C 2- C 3 68. BD*( 1) C 3- C 4 0.62 1.28 0.025 + 35. BD ( 1) C 2- C 3 69. BD*( 1) C 3- C 9 0.68 1.28 0.026 + 35. BD ( 1) C 2- C 3 71. BD*( 1) C 4- C 5 2.29 1.27 0.048 + 35. BD ( 1) C 2- C 3 79. BD*( 1) C 8- C 9 4.34 1.28 0.067 + 35. BD ( 1) C 2- C 3 85. BD*( 1) C 11- C 12 1.01 1.05 0.029 + 35. BD ( 1) C 2- C 3 86. BD*( 1) C 11- C 14 1.01 1.05 0.029 + 35. BD ( 1) C 2- C 3 95. RY ( 1) O 1 0.89 1.68 0.035 + 35. BD ( 1) C 2- C 3 173. RY ( 1) C 4 1.23 2.11 0.045 + 35. BD ( 1) C 2- C 3 176. RY ( 4) C 4 0.60 2.63 0.035 + 35. BD ( 1) C 2- C 3 307. RY ( 1) C 9 1.64 2.39 0.056 + 35. BD ( 1) C 2- C 3 359. RY ( 1) C 11 1.05 2.09 0.042 + 36. BD ( 1) C 2- C 11 68. BD*( 1) C 3- C 4 3.88 1.26 0.062 + 36. BD ( 1) C 2- C 11 79. BD*( 1) C 8- C 9 0.54 1.26 0.023 + 36. BD ( 1) C 2- C 11 81. BD*( 1) C 9- C 10 0.70 1.09 0.025 + 36. BD ( 1) C 2- C 11 83. BD*( 1) C 10- H 18 0.64 1.07 0.023 + 36. BD ( 1) C 2- C 11 84. BD*( 1) C 10- H 19 0.65 1.07 0.023 + 36. BD ( 1) C 2- C 11 89. BD*( 1) C 12- H 21 0.54 1.10 0.022 + 36. BD ( 1) C 2- C 11 94. BD*( 1) C 14- H 25 0.53 1.10 0.022 + 36. BD ( 1) C 2- C 11 95. RY ( 1) O 1 1.26 1.66 0.041 + 36. BD ( 1) C 2- C 11 147. RY ( 1) C 3 1.20 2.13 0.045 + 36. BD ( 1) C 2- C 11 148. RY ( 2) C 3 0.68 2.48 0.037 + 37. BD ( 1) C 3- C 4 66. BD*( 1) C 2- C 3 1.07 1.19 0.032 + 37. BD ( 1) C 3- C 4 67. BD*( 1) C 2- C 11 1.07 1.13 0.031 + 37. BD ( 1) C 3- C 4 69. BD*( 1) C 3- C 9 2.07 1.32 0.047 + 37. BD ( 1) C 3- C 4 71. BD*( 1) C 4- C 5 1.60 1.31 0.041 + 37. BD ( 1) C 3- C 4 73. BD*( 1) C 4- H 15 0.61 1.18 0.024 + 37. BD ( 1) C 3- C 4 74. BD*( 1) C 5-Br 6 5.92 0.86 0.064 + 37. BD ( 1) C 3- C 4 81. BD*( 1) C 9- C 10 2.61 1.15 0.049 + 37. BD ( 1) C 3- C 4 123. RY ( 3) C 2 0.87 3.75 0.051 + 37. BD ( 1) C 3- C 4 200. RY ( 2) C 5 1.01 1.91 0.039 + 37. BD ( 1) C 3- C 4 307. RY ( 1) C 9 0.68 2.43 0.036 + 37. BD ( 1) C 3- C 4 308. RY ( 2) C 9 0.94 2.33 0.042 + 38. BD ( 1) C 3- C 9 64. BD*( 1) O 1- C 2 2.97 1.40 0.057 + 38. BD ( 1) C 3- C 9 66. BD*( 1) C 2- C 3 0.61 1.18 0.024 + 38. BD ( 1) C 3- C 9 68. BD*( 1) C 3- C 4 2.11 1.31 0.047 + 38. BD ( 1) C 3- C 9 73. BD*( 1) C 4- H 15 2.61 1.17 0.049 + 38. BD ( 1) C 3- C 9 79. BD*( 1) C 8- C 9 1.34 1.31 0.037 + 38. BD ( 1) C 3- C 9 80. BD*( 1) C 8- H 17 3.32 1.16 0.055 + 38. BD ( 1) C 3- C 9 83. BD*( 1) C 10- H 18 0.53 1.12 0.022 + 38. BD ( 1) C 3- C 9 84. BD*( 1) C 10- H 19 0.53 1.12 0.022 + 38. BD ( 1) C 3- C 9 123. RY ( 3) C 2 0.64 3.74 0.044 + 38. BD ( 1) C 3- C 9 174. RY ( 2) C 4 1.22 1.88 0.043 + 38. BD ( 1) C 3- C 9 180. RY ( 8) C 4 0.58 3.06 0.038 + 38. BD ( 1) C 3- C 9 281. RY ( 1) C 8 1.01 2.39 0.044 + 38. BD ( 1) C 3- C 9 282. RY ( 2) C 8 0.82 2.08 0.037 + 38. BD ( 1) C 3- C 9 333. RY ( 1) C 10 0.81 2.06 0.037 + 39. BD ( 2) C 3- C 9 65. BD*( 2) O 1- C 2 30.88 0.41 0.101 + 39. BD ( 2) C 3- C 9 72. BD*( 2) C 4- C 5 36.04 0.38 0.104 + 39. BD ( 2) C 3- C 9 77. BD*( 2) C 7- C 8 30.52 0.38 0.097 + 39. BD ( 2) C 3- C 9 83. BD*( 1) C 10- H 18 3.97 0.75 0.049 + 39. BD ( 2) C 3- C 9 84. BD*( 1) C 10- H 19 3.96 0.75 0.049 + 39. BD ( 2) C 3- C 9 124. RY ( 4) C 2 0.55 2.52 0.033 + 39. BD ( 2) C 3- C 9 175. RY ( 3) C 4 1.01 0.94 0.028 + 39. BD ( 2) C 3- C 9 283. RY ( 3) C 8 2.04 0.93 0.039 + 40. BD ( 1) C 4- C 5 66. BD*( 1) C 2- C 3 3.77 1.22 0.060 + 40. BD ( 1) C 4- C 5 68. BD*( 1) C 3- C 4 1.44 1.35 0.039 + 40. BD ( 1) C 4- C 5 73. BD*( 1) C 4- H 15 0.90 1.20 0.029 + 40. BD ( 1) C 4- C 5 75. BD*( 1) C 5- C 7 1.21 1.31 0.036 + 40. BD ( 1) C 4- C 5 78. BD*( 1) C 7- H 16 2.49 1.20 0.049 + 40. BD ( 1) C 4- C 5 147. RY ( 1) C 3 2.21 2.23 0.063 + 40. BD ( 1) C 4- C 5 152. RY ( 6) C 3 0.53 3.26 0.037 + 40. BD ( 1) C 4- C 5 255. RY ( 1) C 7 1.55 2.17 0.052 + 41. BD ( 2) C 4- C 5 70. BD*( 2) C 3- C 9 29.11 0.42 0.098 + 41. BD ( 2) C 4- C 5 77. BD*( 2) C 7- C 8 35.41 0.41 0.107 + 41. BD ( 2) C 4- C 5 149. RY ( 3) C 3 0.76 1.05 0.025 + 41. BD ( 2) C 4- C 5 225. RY ( 1)Br 6 2.45 1.09 0.046 + 41. BD ( 2) C 4- C 5 257. RY ( 3) C 7 2.59 1.07 0.047 + 42. BD ( 1) C 4- H 15 69. BD*( 1) C 3- C 9 5.21 1.21 0.071 + 42. BD ( 1) C 4- H 15 74. BD*( 1) C 5-Br 6 0.72 0.75 0.021 + 42. BD ( 1) C 4- H 15 75. BD*( 1) C 5- C 7 5.06 1.17 0.069 + 42. BD ( 1) C 4- H 15 147. RY ( 1) C 3 1.81 2.08 0.055 + 42. BD ( 1) C 4- H 15 199. RY ( 1) C 5 1.09 1.91 0.041 + 43. BD ( 1) C 5-Br 6 68. BD*( 1) C 3- C 4 3.38 1.27 0.058 + 43. BD ( 1) C 5-Br 6 73. BD*( 1) C 4- H 15 0.68 1.12 0.025 + 43. BD ( 1) C 5-Br 6 76. BD*( 1) C 7- C 8 3.53 1.26 0.060 + 43. BD ( 1) C 5-Br 6 78. BD*( 1) C 7- H 16 0.72 1.12 0.025 + 43. BD ( 1) C 5-Br 6 173. RY ( 1) C 4 1.39 2.09 0.048 + 43. BD ( 1) C 5-Br 6 255. RY ( 1) C 7 1.26 2.09 0.046 + 44. BD ( 1) C 5- C 7 71. BD*( 1) C 4- C 5 1.24 1.33 0.036 + 44. BD ( 1) C 5- C 7 73. BD*( 1) C 4- H 15 2.80 1.20 0.052 + 44. BD ( 1) C 5- C 7 76. BD*( 1) C 7- C 8 1.12 1.34 0.035 + 44. BD ( 1) C 5- C 7 78. BD*( 1) C 7- H 16 0.63 1.19 0.025 + 44. BD ( 1) C 5- C 7 80. BD*( 1) C 8- H 17 2.36 1.19 0.047 + 44. BD ( 1) C 5- C 7 173. RY ( 1) C 4 1.81 2.17 0.056 + 44. BD ( 1) C 5- C 7 177. RY ( 5) C 4 0.53 2.83 0.035 + 44. BD ( 1) C 5- C 7 281. RY ( 1) C 8 1.13 2.42 0.047 + 44. BD ( 1) C 5- C 7 282. RY ( 2) C 8 0.59 2.11 0.032 + 45. BD ( 1) C 7- C 8 74. BD*( 1) C 5-Br 6 5.01 0.87 0.059 + 45. BD ( 1) C 7- C 8 75. BD*( 1) C 5- C 7 1.52 1.29 0.039 + 45. BD ( 1) C 7- C 8 78. BD*( 1) C 7- H 16 0.54 1.17 0.022 + 45. BD ( 1) C 7- C 8 79. BD*( 1) C 8- C 9 1.58 1.33 0.041 + 45. BD ( 1) C 7- C 8 80. BD*( 1) C 8- H 17 0.53 1.17 0.022 + 45. BD ( 1) C 7- C 8 81. BD*( 1) C 9- C 10 4.60 1.16 0.065 + 45. BD ( 1) C 7- C 8 199. RY ( 1) C 5 1.19 2.03 0.044 + 45. BD ( 1) C 7- C 8 307. RY ( 1) C 9 1.79 2.43 0.059 + 46. BD ( 2) C 7- C 8 70. BD*( 2) C 3- C 9 37.47 0.40 0.109 + 46. BD ( 2) C 7- C 8 72. BD*( 2) C 4- C 5 31.11 0.38 0.098 + 46. BD ( 2) C 7- C 8 201. RY ( 3) C 5 0.77 1.34 0.029 + 47. BD ( 1) C 7- H 16 71. BD*( 1) C 4- C 5 5.14 1.20 0.070 + 47. BD ( 1) C 7- H 16 74. BD*( 1) C 5-Br 6 0.74 0.75 0.021 + 47. BD ( 1) C 7- H 16 79. BD*( 1) C 8- C 9 4.21 1.21 0.064 + 47. BD ( 1) C 7- H 16 80. BD*( 1) C 8- H 17 0.86 1.06 0.027 + 47. BD ( 1) C 7- H 16 199. RY ( 1) C 5 1.08 1.92 0.041 + 47. BD ( 1) C 7- H 16 281. RY ( 1) C 8 1.62 2.28 0.054 + 48. BD ( 1) C 8- C 9 66. BD*( 1) C 2- C 3 2.41 1.19 0.048 + 48. BD ( 1) C 8- C 9 69. BD*( 1) C 3- C 9 1.34 1.33 0.038 + 48. BD ( 1) C 8- C 9 76. BD*( 1) C 7- C 8 1.25 1.32 0.036 + 48. BD ( 1) C 8- C 9 78. BD*( 1) C 7- H 16 2.47 1.18 0.048 + 48. BD ( 1) C 8- C 9 80. BD*( 1) C 8- H 17 0.60 1.18 0.024 + 48. BD ( 1) C 8- C 9 81. BD*( 1) C 9- C 10 0.66 1.16 0.025 + 48. BD ( 1) C 8- C 9 82. BD*( 1) C 10- C 11 0.67 1.12 0.024 + 48. BD ( 1) C 8- C 9 147. RY ( 1) C 3 0.90 2.20 0.040 + 48. BD ( 1) C 8- C 9 148. RY ( 2) C 3 1.16 2.55 0.049 + 48. BD ( 1) C 8- C 9 255. RY ( 1) C 7 0.63 2.15 0.033 + 48. BD ( 1) C 8- C 9 256. RY ( 2) C 7 1.22 1.94 0.043 + 48. BD ( 1) C 8- C 9 333. RY ( 1) C 10 0.84 2.08 0.037 + 49. BD ( 1) C 8- H 17 69. BD*( 1) C 3- C 9 5.04 1.21 0.070 + 49. BD ( 1) C 8- H 17 75. BD*( 1) C 5- C 7 4.58 1.17 0.065 + 49. BD ( 1) C 8- H 17 78. BD*( 1) C 7- H 16 0.81 1.06 0.026 + 49. BD ( 1) C 8- H 17 255. RY ( 1) C 7 1.11 2.03 0.042 + 49. BD ( 1) C 8- H 17 307. RY ( 1) C 9 1.93 2.32 0.060 + 49. BD ( 1) C 8- H 17 312. RY ( 6) C 9 0.56 4.05 0.043 + 50. BD ( 1) C 9- C 10 64. BD*( 1) O 1- C 2 0.52 1.34 0.024 + 50. BD ( 1) C 9- C 10 66. BD*( 1) C 2- C 3 0.75 1.13 0.026 + 50. BD ( 1) C 9- C 10 67. BD*( 1) C 2- C 11 1.11 1.07 0.031 + 50. BD ( 1) C 9- C 10 68. BD*( 1) C 3- C 4 4.44 1.26 0.067 + 50. BD ( 1) C 9- C 10 69. BD*( 1) C 3- C 9 0.54 1.26 0.023 + 50. BD ( 1) C 9- C 10 76. BD*( 1) C 7- C 8 2.20 1.26 0.047 + 50. BD ( 1) C 9- C 10 79. BD*( 1) C 8- C 9 0.56 1.26 0.024 + 50. BD ( 1) C 9- C 10 85. BD*( 1) C 11- C 12 1.05 1.02 0.029 + 50. BD ( 1) C 9- C 10 86. BD*( 1) C 11- C 14 1.05 1.02 0.029 + 50. BD ( 1) C 9- C 10 147. RY ( 1) C 3 0.68 2.14 0.034 + 50. BD ( 1) C 9- C 10 148. RY ( 2) C 3 0.73 2.48 0.038 + 50. BD ( 1) C 9- C 10 281. RY ( 1) C 8 1.08 2.33 0.045 + 50. BD ( 1) C 9- C 10 360. RY ( 2) C 11 0.58 2.18 0.032 + 51. BD ( 1) C 10- C 11 64. BD*( 1) O 1- C 2 3.25 1.32 0.058 + 51. BD ( 1) C 10- C 11 69. BD*( 1) C 3- C 9 0.54 1.24 0.023 + 51. BD ( 1) C 10- C 11 79. BD*( 1) C 8- C 9 4.55 1.24 0.067 + 51. BD ( 1) C 10- C 11 89. BD*( 1) C 12- H 21 1.26 1.07 0.033 + 51. BD ( 1) C 10- C 11 94. BD*( 1) C 14- H 25 1.26 1.07 0.033 + 51. BD ( 1) C 10- C 11 308. RY ( 2) C 9 0.83 2.24 0.038 + 52. BD ( 1) C 10- H 18 67. BD*( 1) C 2- C 11 0.74 1.00 0.024 + 52. BD ( 1) C 10- H 18 69. BD*( 1) C 3- C 9 1.50 1.19 0.038 + 52. BD ( 1) C 10- H 18 70. BD*( 2) C 3- C 9 5.22 0.64 0.052 + 52. BD ( 1) C 10- H 18 85. BD*( 1) C 11- C 12 0.64 0.95 0.022 + 52. BD ( 1) C 10- H 18 86. BD*( 1) C 11- C 14 1.41 0.95 0.033 + 52. BD ( 1) C 10- H 18 309. RY ( 3) C 9 0.59 1.49 0.026 + 52. BD ( 1) C 10- H 18 361. RY ( 3) C 11 0.81 2.02 0.036 + 53. BD ( 1) C 10- H 19 67. BD*( 1) C 2- C 11 0.74 1.00 0.024 + 53. BD ( 1) C 10- H 19 69. BD*( 1) C 3- C 9 1.50 1.19 0.038 + 53. BD ( 1) C 10- H 19 70. BD*( 2) C 3- C 9 5.22 0.64 0.052 + 53. BD ( 1) C 10- H 19 85. BD*( 1) C 11- C 12 1.40 0.95 0.033 + 53. BD ( 1) C 10- H 19 86. BD*( 1) C 11- C 14 0.64 0.95 0.022 + 53. BD ( 1) C 10- H 19 309. RY ( 3) C 9 0.59 1.49 0.026 + 53. BD ( 1) C 10- H 19 361. RY ( 3) C 11 0.81 2.02 0.036 + 54. BD ( 1) C 11- C 12 65. BD*( 2) O 1- C 2 5.46 0.68 0.054 + 54. BD ( 1) C 11- C 12 66. BD*( 1) C 2- C 3 0.83 1.07 0.027 + 54. BD ( 1) C 11- C 12 83. BD*( 1) C 10- H 18 0.91 1.02 0.027 + 54. BD ( 1) C 11- C 12 84. BD*( 1) C 10- H 19 0.81 1.02 0.026 + 54. BD ( 1) C 11- C 12 91. BD*( 1) C 13- H 22 2.45 1.04 0.045 + 54. BD ( 1) C 11- C 12 93. BD*( 1) C 14- H 24 2.70 1.04 0.047 + 55. BD ( 1) C 11- C 14 65. BD*( 2) O 1- C 2 5.47 0.68 0.054 + 55. BD ( 1) C 11- C 14 66. BD*( 1) C 2- C 3 0.83 1.07 0.027 + 55. BD ( 1) C 11- C 14 83. BD*( 1) C 10- H 18 0.81 1.02 0.026 + 55. BD ( 1) C 11- C 14 84. BD*( 1) C 10- H 19 0.91 1.02 0.027 + 55. BD ( 1) C 11- C 14 88. BD*( 1) C 12- H 20 2.70 1.04 0.047 + 55. BD ( 1) C 11- C 14 91. BD*( 1) C 13- H 22 2.45 1.04 0.045 + 56. BD ( 1) C 12- C 13 67. BD*( 1) C 2- C 11 3.22 1.02 0.051 + 56. BD ( 1) C 12- C 13 93. BD*( 1) C 14- H 24 2.87 1.04 0.049 + 56. BD ( 1) C 12- C 13 437. RY ( 1) C 14 0.53 2.02 0.029 + 57. BD ( 1) C 12- H 20 67. BD*( 1) C 2- C 11 0.50 1.00 0.020 + 57. BD ( 1) C 12- H 20 92. BD*( 1) C 13- H 23 0.68 1.01 0.023 + 57. BD ( 1) C 12- H 20 412. RY ( 2) C 13 0.51 2.17 0.030 + 58. BD ( 1) C 12- H 21 67. BD*( 1) C 2- C 11 0.77 0.98 0.024 + 58. BD ( 1) C 12- H 21 82. BD*( 1) C 10- C 11 3.35 0.96 0.051 + 58. BD ( 1) C 12- H 21 91. BD*( 1) C 13- H 22 0.82 1.02 0.026 + 58. BD ( 1) C 12- H 21 92. BD*( 1) C 13- H 23 2.18 1.00 0.042 + 58. BD ( 1) C 12- H 21 359. RY ( 1) C 11 0.79 1.98 0.035 + 59. BD ( 1) C 13- C 14 67. BD*( 1) C 2- C 11 3.22 1.02 0.051 + 59. BD ( 1) C 13- C 14 88. BD*( 1) C 12- H 20 2.87 1.04 0.049 + 59. BD ( 1) C 13- C 14 385. RY ( 1) C 12 0.53 2.02 0.029 + 60. BD ( 1) C 13- H 22 89. BD*( 1) C 12- H 21 0.71 1.02 0.024 + 60. BD ( 1) C 13- H 22 94. BD*( 1) C 14- H 25 0.71 1.02 0.024 + 61. BD ( 1) C 13- H 23 88. BD*( 1) C 12- H 20 0.74 1.01 0.024 + 61. BD ( 1) C 13- H 23 89. BD*( 1) C 12- H 21 2.14 1.02 0.042 + 61. BD ( 1) C 13- H 23 93. BD*( 1) C 14- H 24 0.74 1.01 0.024 + 61. BD ( 1) C 13- H 23 94. BD*( 1) C 14- H 25 2.14 1.02 0.042 + 62. BD ( 1) C 14- H 24 67. BD*( 1) C 2- C 11 0.50 1.00 0.020 + 62. BD ( 1) C 14- H 24 92. BD*( 1) C 13- H 23 0.68 1.01 0.023 + 62. BD ( 1) C 14- H 24 412. RY ( 2) C 13 0.51 2.17 0.030 + 63. BD ( 1) C 14- H 25 67. BD*( 1) C 2- C 11 0.77 0.98 0.025 + 63. BD ( 1) C 14- H 25 82. BD*( 1) C 10- C 11 3.35 0.96 0.051 + 63. BD ( 1) C 14- H 25 91. BD*( 1) C 13- H 22 0.82 1.02 0.026 + 63. BD ( 1) C 14- H 25 92. BD*( 1) C 13- H 23 2.18 1.00 0.042 + 63. BD ( 1) C 14- H 25 359. RY ( 1) C 11 0.79 1.98 0.035 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C12H11OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99999 -19.24102 + 2. CR ( 1) C 2 1.99999 -10.37316 + 3. CR ( 1) C 3 1.99999 -10.30443 + 4. CR ( 1) C 4 1.99999 -10.31450 + 5. CR ( 1) C 5 1.99999 -10.35739 + 6. CR ( 1)Br 6 2.00000 -468.50343 + 7. CR ( 2)Br 6 2.00000 -71.61360 + 8. CR ( 3)Br 6 1.99999 -14.52291 + 9. CR ( 4)Br 6 2.00000 -42.09645 + 10. CR ( 5)Br 6 2.00000 -21.02094 + 11. CR ( 6)Br 6 2.00000 -42.09048 + 12. CR ( 7)Br 6 2.00000 -21.01443 + 13. CR ( 8)Br 6 2.00000 -42.08995 + 14. CR ( 9)Br 6 2.00000 -21.01384 + 15. CR (10)Br 6 1.99999 -2.74567 + 16. CR (11)Br 6 1.99999 -2.74488 + 17. CR (12)Br 6 2.00000 -2.73720 + 18. CR (13)Br 6 1.99999 -2.74574 + 19. CR (14)Br 6 1.99999 -2.73962 + 20. CR ( 1) C 7 1.99999 -10.31783 + 21. CR ( 1) C 8 1.99999 -10.31123 + 22. CR ( 1) C 9 1.99999 -10.31820 + 23. CR ( 1) C 10 1.99999 -10.30455 + 24. CR ( 1) C 11 1.99999 -10.30800 + 25. CR ( 1) C 12 1.99999 -10.29077 + 26. CR ( 1) C 13 1.99999 -10.28718 + 27. CR ( 1) C 14 1.99999 -10.29078 + 28. LP ( 1) O 1 1.97811 -0.64603 121(v),66(v),67(v),135(v) + 29. LP ( 2) O 1 1.86820 -0.34210 67(v),66(v),122(v),125(v) + 82(r),123(v) + 30. LP ( 1)Br 6 1.99190 -0.75888 75(v),71(v),199(v) + 31. LP ( 2)Br 6 1.97206 -0.37301 71(v),75(v),200(v),76(r) + 68(r) + 32. LP ( 3)Br 6 1.94236 -0.37038 72(v),201(v) + 33. BD ( 1) O 1- C 2 1.99607 -1.01333 359(v),69(v),82(v),121(g) + 147(v) + 34. BD ( 2) O 1- C 2 1.97917 -0.46705 70(v),85(v),86(v),149(v) + 35. BD ( 1) C 2- C 3 1.97577 -0.66087 79(v),71(v),307(v),173(v) + 359(v),85(v),86(v),95(v) + 69(g),68(g),176(v) + 36. BD ( 1) C 2- C 11 1.97899 -0.63643 68(v),95(v),147(v),81(v) + 148(v),84(v),83(v),79(r) + 89(v),94(v) + 37. BD ( 1) C 3- C 4 1.97183 -0.69987 74(v),81(v),69(g),71(g) + 66(g),67(v),200(v),308(v) + 123(v),307(v),73(g) + 38. BD ( 1) C 3- C 9 1.97305 -0.69119 80(v),64(v),73(v),68(g) + 79(g),174(v),281(v),282(v) + 333(v),123(v),66(g),180(v) + 83(v),84(v) + 39. BD ( 2) C 3- C 9 1.62726 -0.32063 72(v),65(v),77(v),83(v) + 84(v),283(v),175(v),124(v) + 40. BD ( 1) C 4- C 5 1.98379 -0.72753 66(v),78(v),147(v),255(v) + 68(g),75(g),73(g),152(v) + 41. BD ( 2) C 4- C 5 1.68976 -0.34307 77(v),70(v),257(v),225(v) + 149(v) + 42. BD ( 1) C 4- H 15 1.97828 -0.58399 69(v),75(v),147(v),199(v) + 74(v) + 43. BD ( 1) C 5-Br 6 1.98389 -0.64551 76(v),68(v),173(v),255(v) + 78(v),73(v) + 44. BD ( 1) C 5- C 7 1.98433 -0.72437 73(v),80(v),173(v),71(g) + 281(v),76(g),78(g),282(v) + 177(v) + 45. BD ( 1) C 7- C 8 1.97543 -0.70472 74(v),81(v),307(v),79(g) + 75(g),199(v),78(g),80(g) + 46. BD ( 2) C 7- C 8 1.67141 -0.32955 70(v),72(v),201(v) + 47. BD ( 1) C 7- H 16 1.97934 -0.58963 71(v),79(v),281(v),199(v) + 80(v),74(v) + 48. BD ( 1) C 8- C 9 1.98225 -0.70628 78(v),66(v),69(g),76(g) + 256(v),148(v),147(v),333(v) + 82(v),81(g),255(v),80(g) + 49. BD ( 1) C 8- H 17 1.97965 -0.58825 69(v),75(v),307(v),255(v) + 78(v),312(v) + 50. BD ( 1) C 9- C 10 1.97695 -0.63871 68(v),76(v),67(v),281(v) + 85(v),86(v),66(v),148(v) + 147(v),360(v),79(g),69(g) + 64(r) + 51. BD ( 1) C 10- C 11 1.97861 -0.61447 79(v),64(v),89(v),94(v) + 308(v),69(v) + 52. BD ( 1) C 10- H 18 1.97319 -0.56725 70(v),69(v),86(v),361(v) + 67(v),85(v),309(v) + 53. BD ( 1) C 10- H 19 1.97318 -0.56725 70(v),69(v),85(v),361(v) + 67(v),86(v),309(v) + 54. BD ( 1) C 11- C 12 1.96151 -0.58411 65(v),93(v),91(v),83(v) + 66(v),84(v) + 55. BD ( 1) C 11- C 14 1.96149 -0.58412 65(v),88(v),91(v),84(v) + 66(v),83(v) + 56. BD ( 1) C 12- C 13 1.98749 -0.58737 67(v),93(v),437(v) + 57. BD ( 1) C 12- H 20 1.99181 -0.56679 92(v),412(v),67(v) + 58. BD ( 1) C 12- H 21 1.98262 -0.55469 82(v),92(v),91(v),359(v) + 67(v) + 59. BD ( 1) C 13- C 14 1.98749 -0.58737 67(v),88(v),385(v) + 60. BD ( 1) C 13- H 22 1.99334 -0.56217 89(v),94(v) + 61. BD ( 1) C 13- H 23 1.98548 -0.55720 89(v),94(v),88(v),93(v) + 62. BD ( 1) C 14- H 24 1.99181 -0.56679 92(v),412(v),67(v) + 63. BD ( 1) C 14- H 25 1.98262 -0.55468 82(v),92(v),91(v),359(v) + 67(v) + ------ non-Lewis ---------------------------------- + 64. BD*( 1) O 1- C 2 0.00932 0.70404 + 65. BD*( 2) O 1- C 2 0.13275 0.09147 + 66. BD*( 1) C 2- C 3 0.07677 0.48798 + 67. BD*( 1) C 2- C 11 0.08474 0.42833 + 68. BD*( 1) C 3- C 4 0.02187 0.62049 + 69. BD*( 1) C 3- C 9 0.02480 0.62131 + 70. BD*( 2) C 3- C 9 0.35733 0.07202 + 71. BD*( 1) C 4- C 5 0.02480 0.60769 + 72. BD*( 2) C 4- C 5 0.33422 0.05503 + 73. BD*( 1) C 4- H 15 0.01480 0.47674 + 74. BD*( 1) C 5-Br 6 0.03023 0.16378 + 75. BD*( 1) C 5- C 7 0.02765 0.58265 + 76. BD*( 1) C 7- C 8 0.01373 0.61726 + 77. BD*( 2) C 7- C 8 0.29832 0.06241 + 78. BD*( 1) C 7- H 16 0.01264 0.46956 + 79. BD*( 1) C 8- C 9 0.02010 0.62069 + 80. BD*( 1) C 8- H 17 0.01412 0.46968 + 81. BD*( 1) C 9- C 10 0.01891 0.45450 + 82. BD*( 1) C 10- C 11 0.02004 0.40967 + 83. BD*( 1) C 10- H 18 0.01491 0.43371 + 84. BD*( 1) C 10- H 19 0.01491 0.43371 + 85. BD*( 1) C 11- C 12 0.01269 0.38474 + 86. BD*( 1) C 11- C 14 0.01269 0.38474 + 87. BD*( 1) C 12- C 13 0.00183 0.39907 + 88. BD*( 1) C 12- H 20 0.01284 0.45677 + 89. BD*( 1) C 12- H 21 0.01208 0.45897 + 90. BD*( 1) C 13- C 14 0.00183 0.39907 + 91. BD*( 1) C 13- H 22 0.01272 0.46059 + 92. BD*( 1) C 13- H 23 0.01186 0.44701 + 93. BD*( 1) C 14- H 24 0.01284 0.45677 + 94. BD*( 1) C 14- H 25 0.01208 0.45898 + 95. RY ( 1) O 1 0.00280 1.02203 + 96. RY ( 2) O 1 0.00078 0.84244 + 97. RY ( 3) O 1 0.00032 1.37769 + 98. RY ( 4) O 1 0.00009 2.80700 + 99. RY ( 5) O 1 0.00008 1.74841 + 100. RY ( 6) O 1 0.00005 3.38017 + 101. RY ( 7) O 1 0.00003 2.54969 + 102. RY ( 8) O 1 0.00001 3.32196 + 103. RY ( 9) O 1 0.00001 3.06946 + 104. RY (10) O 1 0.00000 2.15826 + 105. RY (11) O 1 0.00000 3.34398 + 106. RY (12) O 1 0.00000 3.66172 + 107. RY (13) O 1 0.00000 5.82379 + 108. RY (14) O 1 0.00000 5.79459 + 109. RY (15) O 1 0.00000 6.38846 + 110. RY (16) O 1 0.00000 5.94508 + 111. RY (17) O 1 0.00000 10.48746 + 112. RY (18) O 1 0.00000 19.97096 + 113. RY (19) O 1 0.00000 18.32034 + 114. RY (20) O 1 0.00000 5.75645 + 115. RY (21) O 1 0.00000 5.71005 + 116. RY (22) O 1 0.00000 6.55749 + 117. RY (23) O 1 0.00000 5.25780 + 118. RY (24) O 1 0.00000 5.65675 + 119. RY (25) O 1 0.00000 5.97629 + 120. RY (26) O 1 0.00000 8.16481 + 121. RY ( 1) C 2 0.01404 1.33205 + 122. RY ( 2) C 2 0.00349 2.40494 + 123. RY ( 3) C 2 0.00145 3.04979 + 124. RY ( 4) C 2 0.00140 2.20413 + 125. RY ( 5) C 2 0.00094 3.31878 + 126. RY ( 6) C 2 0.00056 1.94781 + 127. RY ( 7) C 2 0.00021 3.21784 + 128. RY ( 8) C 2 0.00015 2.79531 + 129. RY ( 9) C 2 0.00010 1.58084 + 130. RY (10) C 2 0.00010 4.23428 + 131. RY (11) C 2 0.00006 2.92732 + 132. RY (12) C 2 0.00006 2.03229 + 133. RY (13) C 2 0.00004 2.70428 + 134. RY (14) C 2 0.00003 3.18928 + 135. RY (15) C 2 0.00003 2.11725 + 136. RY (16) C 2 0.00002 3.46839 + 137. RY (17) C 2 0.00001 2.98143 + 138. RY (18) C 2 0.00001 2.35833 + 139. RY (19) C 2 0.00000 3.35527 + 140. RY (20) C 2 0.00000 4.82112 + 141. RY (21) C 2 0.00000 11.00030 + 142. RY (22) C 2 0.00000 3.23567 + 143. RY (23) C 2 0.00000 7.02657 + 144. RY (24) C 2 0.00000 3.14386 + 145. RY (25) C 2 0.00000 3.16587 + 146. RY (26) C 2 0.00000 3.80299 + 147. RY ( 1) C 3 0.00681 1.49851 + 148. RY ( 2) C 3 0.00228 1.84139 + 149. RY ( 3) C 3 0.00146 0.70683 + 150. RY ( 4) C 3 0.00103 1.90637 + 151. RY ( 5) C 3 0.00048 2.60622 + 152. RY ( 6) C 3 0.00043 2.53307 + 153. RY ( 7) C 3 0.00035 2.69151 + 154. RY ( 8) C 3 0.00028 3.51966 + 155. RY ( 9) C 3 0.00023 2.20710 + 156. RY (10) C 3 0.00016 3.46004 + 157. RY (11) C 3 0.00012 2.40958 + 158. RY (12) C 3 0.00007 2.58549 + 159. RY (13) C 3 0.00005 3.10879 + 160. RY (14) C 3 0.00004 3.64487 + 161. RY (15) C 3 0.00003 2.59890 + 162. RY (16) C 3 0.00002 3.71311 + 163. RY (17) C 3 0.00001 2.65622 + 164. RY (18) C 3 0.00001 5.09444 + 165. RY (19) C 3 0.00000 2.63869 + 166. RY (20) C 3 0.00000 16.77599 + 167. RY (21) C 3 0.00000 6.03937 + 168. RY (22) C 3 0.00000 3.99355 + 169. RY (23) C 3 0.00000 3.31189 + 170. RY (24) C 3 0.00000 3.84126 + 171. RY (25) C 3 0.00000 3.38878 + 172. RY (26) C 3 0.00000 2.62141 + 173. RY ( 1) C 4 0.00503 1.44675 + 174. RY ( 2) C 4 0.00269 1.18774 + 175. RY ( 3) C 4 0.00124 0.62096 + 176. RY ( 4) C 4 0.00109 1.96723 + 177. RY ( 5) C 4 0.00038 2.10471 + 178. RY ( 6) C 4 0.00031 3.32928 + 179. RY ( 7) C 4 0.00027 2.05226 + 180. RY ( 8) C 4 0.00022 2.37077 + 181. RY ( 9) C 4 0.00019 1.38225 + 182. RY (10) C 4 0.00007 2.57128 + 183. RY (11) C 4 0.00004 3.24031 + 184. RY (12) C 4 0.00003 2.64515 + 185. RY (13) C 4 0.00002 1.43690 + 186. RY (14) C 4 0.00001 3.39341 + 187. RY (15) C 4 0.00001 3.45163 + 188. RY (16) C 4 0.00000 3.30677 + 189. RY (17) C 4 0.00000 3.23217 + 190. RY (18) C 4 0.00000 3.73080 + 191. RY (19) C 4 0.00000 3.27600 + 192. RY (20) C 4 0.00000 1.93668 + 193. RY (21) C 4 0.00000 4.11011 + 194. RY (22) C 4 0.00000 3.17743 + 195. RY (23) C 4 0.00000 7.68991 + 196. RY (24) C 4 0.00000 9.93602 + 197. RY (25) C 4 0.00000 2.89313 + 198. RY (26) C 4 0.00000 8.35166 + 199. RY ( 1) C 5 0.00518 1.32896 + 200. RY ( 2) C 5 0.00463 1.21024 + 201. RY ( 3) C 5 0.00273 1.00803 + 202. RY ( 4) C 5 0.00059 1.05576 + 203. RY ( 5) C 5 0.00052 1.70596 + 204. RY ( 6) C 5 0.00043 2.65951 + 205. RY ( 7) C 5 0.00028 3.47591 + 206. RY ( 8) C 5 0.00025 1.00783 + 207. RY ( 9) C 5 0.00024 3.28468 + 208. RY (10) C 5 0.00009 2.21197 + 209. RY (11) C 5 0.00002 2.83904 + 210. RY (12) C 5 0.00001 2.50950 + 211. RY (13) C 5 0.00001 3.38604 + 212. RY (14) C 5 0.00001 2.61791 + 213. RY (15) C 5 0.00001 2.34741 + 214. RY (16) C 5 0.00000 2.39141 + 215. RY (17) C 5 0.00000 6.59248 + 216. RY (18) C 5 0.00000 3.32586 + 217. RY (19) C 5 0.00000 2.56540 + 218. RY (20) C 5 0.00000 3.31001 + 219. RY (21) C 5 0.00000 2.27592 + 220. RY (22) C 5 0.00000 4.05010 + 221. RY (23) C 5 0.00000 2.97661 + 222. RY (24) C 5 0.00000 3.13413 + 223. RY (25) C 5 0.00000 15.98515 + 224. RY (26) C 5 0.00000 3.39630 + 225. RY ( 1)Br 6 0.00321 0.75119 + 226. RY ( 2)Br 6 0.00114 1.03139 + 227. RY ( 3)Br 6 0.00021 0.85581 + 228. RY ( 4)Br 6 0.00017 0.99111 + 229. RY ( 5)Br 6 0.00009 0.51544 + 230. RY ( 6)Br 6 0.00003 1.20145 + 231. RY ( 7)Br 6 0.00002 1.09966 + 232. RY ( 8)Br 6 0.00001 1.50907 + 233. RY ( 9)Br 6 0.00001 0.97376 + 234. RY (10)Br 6 0.00001 1.37407 + 235. RY (11)Br 6 0.00000 3.68014 + 236. RY (12)Br 6 0.00000 2.83072 + 237. RY (13)Br 6 0.00000 3.77911 + 238. RY (14)Br 6 0.00000 3.20343 + 239. RY (15)Br 6 0.00000 2.42352 + 240. RY (16)Br 6 0.00000 1.83834 + 241. RY (17)Br 6 0.00000 2.26710 + 242. RY (18)Br 6 0.00000 2.30562 + 243. RY (19)Br 6 0.00000 1.71384 + 244. RY (20)Br 6 0.00000 2.13705 + 245. RY (21)Br 6 0.00000 2.53808 + 246. RY (22)Br 6 0.00000 2.18015 + 247. RY (23)Br 6 0.00000 1.76186 + 248. RY (24)Br 6 0.00000 3.76983 + 249. RY (25)Br 6 0.00000 1.75420 + 250. RY (26)Br 6 0.00000 4.04084 + 251. RY (27)Br 6 0.00000 2.93200 + 252. RY (28)Br 6 0.00000 3.45761 + 253. RY (29)Br 6 0.00000 1.70775 + 254. RY (30)Br 6 0.00000 2.24366 + 255. RY ( 1) C 7 0.00478 1.44341 + 256. RY ( 2) C 7 0.00192 1.23648 + 257. RY ( 3) C 7 0.00123 0.72683 + 258. RY ( 4) C 7 0.00078 1.70262 + 259. RY ( 5) C 7 0.00036 2.51764 + 260. RY ( 6) C 7 0.00034 1.94463 + 261. RY ( 7) C 7 0.00016 2.47773 + 262. RY ( 8) C 7 0.00013 1.73900 + 263. RY ( 9) C 7 0.00008 3.01216 + 264. RY (10) C 7 0.00005 2.61944 + 265. RY (11) C 7 0.00001 3.23161 + 266. RY (12) C 7 0.00001 1.75027 + 267. RY (13) C 7 0.00001 3.60551 + 268. RY (14) C 7 0.00000 2.61282 + 269. RY (15) C 7 0.00000 2.64993 + 270. RY (16) C 7 0.00000 1.55003 + 271. RY (17) C 7 0.00000 3.17968 + 272. RY (18) C 7 0.00000 10.92157 + 273. RY (19) C 7 0.00000 3.44719 + 274. RY (20) C 7 0.00000 3.60671 + 275. RY (21) C 7 0.00000 5.66886 + 276. RY (22) C 7 0.00000 3.25698 + 277. RY (23) C 7 0.00000 8.79382 + 278. RY (24) C 7 0.00000 4.48719 + 279. RY (25) C 7 0.00000 3.23304 + 280. RY (26) C 7 0.00000 3.06515 + 281. RY ( 1) C 8 0.00405 1.69470 + 282. RY ( 2) C 8 0.00158 1.38867 + 283. RY ( 3) C 8 0.00104 0.61070 + 284. RY ( 4) C 8 0.00063 1.80465 + 285. RY ( 5) C 8 0.00030 3.07167 + 286. RY ( 6) C 8 0.00026 3.28047 + 287. RY ( 7) C 8 0.00014 2.36006 + 288. RY ( 8) C 8 0.00005 2.14526 + 289. RY ( 9) C 8 0.00005 1.69021 + 290. RY (10) C 8 0.00004 3.16182 + 291. RY (11) C 8 0.00002 2.48538 + 292. RY (12) C 8 0.00001 1.31139 + 293. RY (13) C 8 0.00001 2.63200 + 294. RY (14) C 8 0.00000 3.53700 + 295. RY (15) C 8 0.00000 3.86444 + 296. RY (16) C 8 0.00000 3.36952 + 297. RY (17) C 8 0.00000 3.78548 + 298. RY (18) C 8 0.00000 3.23934 + 299. RY (19) C 8 0.00000 13.89678 + 300. RY (20) C 8 0.00000 1.97710 + 301. RY (21) C 8 0.00000 3.27747 + 302. RY (22) C 8 0.00000 4.53912 + 303. RY (23) C 8 0.00000 5.62148 + 304. RY (24) C 8 0.00000 4.15120 + 305. RY (25) C 8 0.00000 3.03083 + 306. RY (26) C 8 0.00000 3.23055 + 307. RY ( 1) C 9 0.00459 1.72803 + 308. RY ( 2) C 9 0.00187 1.62774 + 309. RY ( 3) C 9 0.00146 0.92548 + 310. RY ( 4) C 9 0.00050 2.13393 + 311. RY ( 5) C 9 0.00048 2.78667 + 312. RY ( 6) C 9 0.00039 3.46143 + 313. RY ( 7) C 9 0.00026 2.62302 + 314. RY ( 8) C 9 0.00021 3.02517 + 315. RY ( 9) C 9 0.00013 2.93907 + 316. RY (10) C 9 0.00009 2.26341 + 317. RY (11) C 9 0.00007 3.43166 + 318. RY (12) C 9 0.00006 3.58513 + 319. RY (13) C 9 0.00004 2.52164 + 320. RY (14) C 9 0.00002 3.36433 + 321. RY (15) C 9 0.00002 2.08449 + 322. RY (16) C 9 0.00002 3.02926 + 323. RY (17) C 9 0.00001 2.04831 + 324. RY (18) C 9 0.00001 2.95550 + 325. RY (19) C 9 0.00000 2.71873 + 326. RY (20) C 9 0.00000 3.68654 + 327. RY (21) C 9 0.00000 3.33091 + 328. RY (22) C 9 0.00000 3.64084 + 329. RY (23) C 9 0.00000 4.55491 + 330. RY (24) C 9 0.00000 3.23411 + 331. RY (25) C 9 0.00000 3.34408 + 332. RY (26) C 9 0.00000 19.07463 + 333. RY ( 1) C 10 0.00212 1.37204 + 334. RY ( 2) C 10 0.00108 1.18699 + 335. RY ( 3) C 10 0.00097 1.27116 + 336. RY ( 4) C 10 0.00037 2.38396 + 337. RY ( 5) C 10 0.00037 2.04830 + 338. RY ( 6) C 10 0.00027 2.03911 + 339. RY ( 7) C 10 0.00015 2.45973 + 340. RY ( 8) C 10 0.00014 1.70088 + 341. RY ( 9) C 10 0.00007 3.12928 + 342. RY (10) C 10 0.00005 2.41212 + 343. RY (11) C 10 0.00004 2.30955 + 344. RY (12) C 10 0.00004 2.73137 + 345. RY (13) C 10 0.00002 2.88285 + 346. RY (14) C 10 0.00002 4.04462 + 347. RY (15) C 10 0.00002 3.54501 + 348. RY (16) C 10 0.00001 2.34746 + 349. RY (17) C 10 0.00000 2.59646 + 350. RY (18) C 10 0.00000 3.22558 + 351. RY (19) C 10 0.00000 3.35774 + 352. RY (20) C 10 0.00000 2.85984 + 353. RY (21) C 10 0.00000 2.99405 + 354. RY (22) C 10 0.00000 9.26102 + 355. RY (23) C 10 0.00000 3.13241 + 356. RY (24) C 10 0.00000 4.08147 + 357. RY (25) C 10 0.00000 3.96014 + 358. RY (26) C 10 0.00000 13.52226 + 359. RY ( 1) C 11 0.00429 1.42904 + 360. RY ( 2) C 11 0.00296 1.54492 + 361. RY ( 3) C 11 0.00170 1.45088 + 362. RY ( 4) C 11 0.00113 1.98235 + 363. RY ( 5) C 11 0.00046 3.12758 + 364. RY ( 6) C 11 0.00038 2.88500 + 365. RY ( 7) C 11 0.00027 2.58662 + 366. RY ( 8) C 11 0.00024 1.65730 + 367. RY ( 9) C 11 0.00023 4.16229 + 368. RY (10) C 11 0.00015 2.11432 + 369. RY (11) C 11 0.00007 2.62664 + 370. RY (12) C 11 0.00007 3.94073 + 371. RY (13) C 11 0.00005 3.79345 + 372. RY (14) C 11 0.00003 3.63033 + 373. RY (15) C 11 0.00002 3.62571 + 374. RY (16) C 11 0.00002 3.33930 + 375. RY (17) C 11 0.00001 2.97744 + 376. RY (18) C 11 0.00001 3.07558 + 377. RY (19) C 11 0.00001 4.02095 + 378. RY (20) C 11 0.00000 4.42572 + 379. RY (21) C 11 0.00000 3.68702 + 380. RY (22) C 11 0.00000 2.61983 + 381. RY (23) C 11 0.00000 3.53141 + 382. RY (24) C 11 0.00000 2.82635 + 383. RY (25) C 11 0.00000 3.60259 + 384. RY (26) C 11 0.00000 16.50727 + 385. RY ( 1) C 12 0.00186 1.43323 + 386. RY ( 2) C 12 0.00102 1.61354 + 387. RY ( 3) C 12 0.00039 1.38787 + 388. RY ( 4) C 12 0.00024 2.03244 + 389. RY ( 5) C 12 0.00021 2.76549 + 390. RY ( 6) C 12 0.00014 2.58889 + 391. RY ( 7) C 12 0.00012 1.90659 + 392. RY ( 8) C 12 0.00007 2.27464 + 393. RY ( 9) C 12 0.00005 2.37485 + 394. RY (10) C 12 0.00004 2.64771 + 395. RY (11) C 12 0.00003 2.16128 + 396. RY (12) C 12 0.00002 2.01512 + 397. RY (13) C 12 0.00001 2.64312 + 398. RY (14) C 12 0.00001 2.55689 + 399. RY (15) C 12 0.00000 2.91437 + 400. RY (16) C 12 0.00000 3.28716 + 401. RY (17) C 12 0.00000 3.38064 + 402. RY (18) C 12 0.00000 5.96559 + 403. RY (19) C 12 0.00000 12.32104 + 404. RY (20) C 12 0.00000 2.80141 + 405. RY (21) C 12 0.00000 3.86408 + 406. RY (22) C 12 0.00000 2.94702 + 407. RY (23) C 12 0.00000 3.36228 + 408. RY (24) C 12 0.00000 4.04807 + 409. RY (25) C 12 0.00000 4.99300 + 410. RY (26) C 12 0.00000 5.11496 + 411. RY ( 1) C 13 0.00149 1.59157 + 412. RY ( 2) C 13 0.00104 1.60006 + 413. RY ( 3) C 13 0.00025 2.92523 + 414. RY ( 4) C 13 0.00016 2.49926 + 415. RY ( 5) C 13 0.00012 2.08733 + 416. RY ( 6) C 13 0.00008 2.07820 + 417. RY ( 7) C 13 0.00006 2.74789 + 418. RY ( 8) C 13 0.00004 2.23102 + 419. RY ( 9) C 13 0.00002 1.37444 + 420. RY (10) C 13 0.00002 2.77184 + 421. RY (11) C 13 0.00001 1.08865 + 422. RY (12) C 13 0.00001 3.90288 + 423. RY (13) C 13 0.00000 2.90472 + 424. RY (14) C 13 0.00000 4.95732 + 425. RY (15) C 13 0.00000 2.97174 + 426. RY (16) C 13 0.00000 2.51482 + 427. RY (17) C 13 0.00000 7.16385 + 428. RY (18) C 13 0.00000 3.43264 + 429. RY (19) C 13 0.00000 7.99187 + 430. RY (20) C 13 0.00000 3.61860 + 431. RY (21) C 13 0.00000 3.08818 + 432. RY (22) C 13 0.00000 4.20405 + 433. RY (23) C 13 0.00000 3.07613 + 434. RY (24) C 13 0.00000 3.28231 + 435. RY (25) C 13 0.00000 3.37710 + 436. RY (26) C 13 0.00000 4.47681 + 437. RY ( 1) C 14 0.00186 1.43323 + 438. RY ( 2) C 14 0.00102 1.61343 + 439. RY ( 3) C 14 0.00039 1.38702 + 440. RY ( 4) C 14 0.00024 2.03180 + 441. RY ( 5) C 14 0.00021 2.76594 + 442. RY ( 6) C 14 0.00014 2.58975 + 443. RY ( 7) C 14 0.00012 1.90625 + 444. RY ( 8) C 14 0.00007 2.27564 + 445. RY ( 9) C 14 0.00005 2.36939 + 446. RY (10) C 14 0.00004 2.65090 + 447. RY (11) C 14 0.00003 2.16188 + 448. RY (12) C 14 0.00002 2.01568 + 449. RY (13) C 14 0.00001 2.64330 + 450. RY (14) C 14 0.00001 2.55640 + 451. RY (15) C 14 0.00000 2.91171 + 452. RY (16) C 14 0.00000 3.28705 + 453. RY (17) C 14 0.00000 3.37864 + 454. RY (18) C 14 0.00000 5.96997 + 455. RY (19) C 14 0.00000 12.32218 + 456. RY (20) C 14 0.00000 2.79651 + 457. RY (21) C 14 0.00000 5.12779 + 458. RY (22) C 14 0.00000 2.95158 + 459. RY (23) C 14 0.00000 3.36230 + 460. RY (24) C 14 0.00000 4.04502 + 461. RY (25) C 14 0.00000 5.00641 + 462. RY (26) C 14 0.00000 3.84098 + 463. RY ( 1) H 15 0.00089 0.75113 + 464. RY ( 2) H 15 0.00011 2.01052 + 465. RY ( 3) H 15 0.00011 2.21940 + 466. RY ( 4) H 15 0.00007 2.56712 + 467. RY ( 5) H 15 0.00001 3.05749 + 468. RY ( 1) H 16 0.00052 0.64611 + 469. RY ( 2) H 16 0.00010 2.19013 + 470. RY ( 3) H 16 0.00009 2.09372 + 471. RY ( 4) H 16 0.00007 2.53088 + 472. RY ( 5) H 16 0.00001 3.00512 + 473. RY ( 1) H 17 0.00046 0.71777 + 474. RY ( 2) H 17 0.00012 2.20969 + 475. RY ( 3) H 17 0.00010 2.03499 + 476. RY ( 4) H 17 0.00005 2.58333 + 477. RY ( 5) H 17 0.00001 3.03923 + 478. RY ( 1) H 18 0.00071 0.93254 + 479. RY ( 2) H 18 0.00013 2.44978 + 480. RY ( 3) H 18 0.00006 2.42753 + 481. RY ( 4) H 18 0.00002 2.56138 + 482. RY ( 5) H 18 0.00001 2.26497 + 483. RY ( 1) H 19 0.00071 0.93254 + 484. RY ( 2) H 19 0.00013 2.44983 + 485. RY ( 3) H 19 0.00006 2.42743 + 486. RY ( 4) H 19 0.00002 2.56135 + 487. RY ( 5) H 19 0.00001 2.26518 + 488. RY ( 1) H 20 0.00046 0.83187 + 489. RY ( 2) H 20 0.00012 2.35789 + 490. RY ( 3) H 20 0.00005 2.37192 + 491. RY ( 4) H 20 0.00004 2.40740 + 492. RY ( 5) H 20 0.00001 2.46363 + 493. RY ( 1) H 21 0.00073 0.88327 + 494. RY ( 2) H 21 0.00013 2.34922 + 495. RY ( 3) H 21 0.00004 2.21370 + 496. RY ( 4) H 21 0.00003 2.46416 + 497. RY ( 5) H 21 0.00001 2.63088 + 498. RY ( 1) H 22 0.00047 0.77680 + 499. RY ( 2) H 22 0.00011 2.33909 + 500. RY ( 3) H 22 0.00005 2.37410 + 501. RY ( 4) H 22 0.00002 2.31997 + 502. RY ( 5) H 22 0.00001 2.59981 + 503. RY ( 1) H 23 0.00053 0.84152 + 504. RY ( 2) H 23 0.00014 2.34061 + 505. RY ( 3) H 23 0.00004 2.23743 + 506. RY ( 4) H 23 0.00002 2.37007 + 507. RY ( 5) H 23 0.00001 2.67427 + 508. RY ( 1) H 24 0.00046 0.83187 + 509. RY ( 2) H 24 0.00012 2.35788 + 510. RY ( 3) H 24 0.00005 2.37200 + 511. RY ( 4) H 24 0.00004 2.40734 + 512. RY ( 5) H 24 0.00001 2.46364 + 513. RY ( 1) H 25 0.00073 0.88361 + 514. RY ( 2) H 25 0.00013 2.34917 + 515. RY ( 3) H 25 0.00004 2.21389 + 516. RY ( 4) H 25 0.00003 2.46378 + 517. RY ( 5) H 25 0.00001 2.63080 + ------------------------------- + Total Lewis 124.19027 ( 98.5637%) + Valence non-Lewis 1.67041 ( 1.3257%) + Rydberg non-Lewis 0.13932 ( 0.1106%) + ------------------------------- + Total unit 1 126.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 6 3 END + BOND D 1 2 S 2 3 S 2 11 S 3 4 D 3 9 D 4 5 S 4 15 S 5 6 S 5 7 D 7 8 S 7 16 + S 8 9 S 8 17 S 9 10 S 10 11 S 10 18 S 10 19 S 11 12 S 11 14 S 12 13 + S 12 20 S 12 21 S 13 14 S 13 22 S 13 23 S 14 24 S 14 25 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.50343 6. CR ( 1)Br 6 + 2. 2.00000 -71.61360 7. CR ( 2)Br 6 + 3. 2.00000 -42.09645 9. CR ( 4)Br 6 + 4. 2.00000 -42.09048 11. CR ( 6)Br 6 + 5. 2.00000 -21.01443 12. CR ( 7)Br 6 + 6. 2.00000 -42.08995 13. CR ( 8)Br 6 + 7. 2.00000 -21.01384 14. CR ( 9)Br 6 + 8. 2.00000 -21.02094 10. CR ( 5)Br 6 + 9. 2.00000 -2.73720 17. CR (12)Br 6 + 10. 1.99999 -2.74488 16. CR (11)Br 6 + 11. 1.99999 -2.73962 19. CR (14)Br 6 + 12. 1.99999 -19.24102 1. CR ( 1) O 1 + 13. 1.99999 -2.74567 15. CR (10)Br 6 + 14. 1.99999 -10.31450 4. CR ( 1) C 4 + 15. 1.99999 -10.35739 5. CR ( 1) C 5 + 16. 1.99999 -2.74574 18. CR (13)Br 6 + 17. 1.99999 -10.31783 20. CR ( 1) C 7 + 18. 1.99999 -10.31123 21. CR ( 1) C 8 + 19. 1.99999 -10.29077 25. CR ( 1) C 12 + 20. 1.99999 -10.30455 23. CR ( 1) C 10 + 21. 1.99999 -10.30800 24. CR ( 1) C 11 + 22. 1.99999 -10.28718 26. CR ( 1) C 13 + 23. 1.99999 -10.29078 27. CR ( 1) C 14 + 24. 1.99999 -10.37316 2. CR ( 1) C 2 + 25. 1.99999 -10.30443 3. CR ( 1) C 3 + 26. 1.99999 -14.52291 8. CR ( 3)Br 6 + 27. 1.99999 -10.31820 22. CR ( 1) C 9 + 28. 1.99607 -1.01333 33. BD ( 1) O 1- C 2 + 29. 1.99334 -0.56217 60. BD ( 1) C 13- H 22 + 30. 1.99190 -0.75888 30. LP ( 1)Br 6 + 31. 1.99181 -0.56679 57. BD ( 1) C 12- H 20 + 32. 1.99181 -0.56679 62. BD ( 1) C 14- H 24 + 33. 1.98749 -0.58737 56. BD ( 1) C 12- C 13 + 34. 1.98749 -0.58737 59. BD ( 1) C 13- C 14 + 35. 1.98548 -0.55720 61. BD ( 1) C 13- H 23 + 36. 1.98433 -0.72437 44. BD ( 1) C 5- C 7 + 37. 1.98389 -0.64551 43. BD ( 1) C 5-Br 6 + 38. 1.98379 -0.72753 40. BD ( 1) C 4- C 5 + 39. 1.98262 -0.55469 58. BD ( 1) C 12- H 21 + 40. 1.98262 -0.55468 63. BD ( 1) C 14- H 25 + 41. 1.98225 -0.70628 48. BD ( 1) C 8- C 9 + 42. 1.97965 -0.58825 49. BD ( 1) C 8- H 17 + 43. 1.97934 -0.58963 47. BD ( 1) C 7- H 16 + 44. 1.97917 -0.46705 34. BD ( 2) O 1- C 2 + 45. 1.97899 -0.63643 36. BD ( 1) C 2- C 11 + 46. 1.97861 -0.61447 51. BD ( 1) C 10- C 11 + 47. 1.97828 -0.58399 42. BD ( 1) C 4- H 15 + 48. 1.97811 -0.64603 28. LP ( 1) O 1 + 49. 1.97695 -0.63871 50. BD ( 1) C 9- C 10 + 50. 1.97577 -0.66087 35. BD ( 1) C 2- C 3 + 51. 1.97543 -0.70472 45. BD ( 1) C 7- C 8 + 52. 1.97319 -0.56725 52. BD ( 1) C 10- H 18 + 53. 1.97318 -0.56725 53. BD ( 1) C 10- H 19 + 54. 1.97305 -0.69119 38. BD ( 1) C 3- C 9 + 55. 1.97206 -0.37301 31. LP ( 2)Br 6 + 56. 1.97183 -0.69987 37. BD ( 1) C 3- C 4 + 57. 1.96151 -0.58411 54. BD ( 1) C 11- C 12 + 58. 1.96149 -0.58412 55. BD ( 1) C 11- C 14 + 59. 1.94236 -0.37038 32. LP ( 3)Br 6 + 60. 1.86820 -0.34210 29. LP ( 2) O 1 + 61. 1.68976 -0.34307 41. BD ( 2) C 4- C 5 + 62. 1.67141 -0.32955 46. BD ( 2) C 7- C 8 + 63. 1.62726 -0.32063 39. BD ( 2) C 3- C 9 + 64. 0.35733 0.07202 70. BD*( 2) C 3- C 9 + 65. 0.33422 0.05503 72. BD*( 2) C 4- C 5 + 66. 0.29832 0.06241 77. BD*( 2) C 7- C 8 + 67. 0.13275 0.09147 65. BD*( 2) O 1- C 2 + 68. 0.08474 0.42833 67. BD*( 1) C 2- C 11 + 69. 0.07677 0.48798 66. BD*( 1) C 2- C 3 + 70. 0.03023 0.16378 74. BD*( 1) C 5-Br 6 + 71. 0.02765 0.58265 75. BD*( 1) C 5- C 7 + 72. 0.02480 0.62131 69. BD*( 1) C 3- C 9 + 73. 0.02480 0.60769 71. BD*( 1) C 4- C 5 + 74. 0.02187 0.62049 68. BD*( 1) C 3- C 4 + 75. 0.02010 0.62069 79. BD*( 1) C 8- C 9 + 76. 0.02004 0.40967 82. BD*( 1) C 10- C 11 + 77. 0.01891 0.45450 81. BD*( 1) C 9- C 10 + 78. 0.01491 0.43371 83. BD*( 1) C 10- H 18 + 79. 0.01491 0.43371 84. BD*( 1) C 10- H 19 + 80. 0.01480 0.47674 73. BD*( 1) C 4- H 15 + 81. 0.01412 0.46968 80. BD*( 1) C 8- H 17 + 82. 0.01404 1.33205 121. RY ( 1) C 2 + 83. 0.01373 0.61726 76. BD*( 1) C 7- C 8 + 84. 0.01284 0.45677 88. BD*( 1) C 12- H 20 + 85. 0.01284 0.45677 93. BD*( 1) C 14- H 24 + 86. 0.01272 0.46059 91. BD*( 1) C 13- H 22 + 87. 0.01269 0.38474 85. BD*( 1) C 11- C 12 + 88. 0.01269 0.38474 86. BD*( 1) C 11- C 14 + 89. 0.01264 0.46956 78. BD*( 1) C 7- H 16 + 90. 0.01208 0.45897 89. BD*( 1) C 12- H 21 + 91. 0.01208 0.45898 94. BD*( 1) C 14- H 25 + 92. 0.01186 0.44701 92. BD*( 1) C 13- H 23 + 93. 0.00932 0.70404 64. BD*( 1) O 1- C 2 + 94. 0.00681 1.49851 147. RY ( 1) C 3 + 95. 0.00518 1.32896 199. RY ( 1) C 5 + 96. 0.00503 1.44675 173. RY ( 1) C 4 + 97. 0.00478 1.44341 255. RY ( 1) C 7 + 98. 0.00463 1.21024 200. RY ( 2) C 5 + 99. 0.00459 1.72803 307. RY ( 1) C 9 + 100. 0.00429 1.42904 359. RY ( 1) C 11 + 101. 0.00405 1.69470 281. RY ( 1) C 8 + 102. 0.00349 2.40494 122. RY ( 2) C 2 + 103. 0.00321 0.75119 225. RY ( 1)Br 6 + 104. 0.00296 1.54492 360. RY ( 2) C 11 + 105. 0.00280 1.02203 95. RY ( 1) O 1 + 106. 0.00273 1.00803 201. RY ( 3) C 5 + 107. 0.00269 1.18774 174. RY ( 2) C 4 + 108. 0.00228 1.84139 148. RY ( 2) C 3 + 109. 0.00212 1.37204 333. RY ( 1) C 10 + 110. 0.00192 1.23648 256. RY ( 2) C 7 + 111. 0.00187 1.62774 308. RY ( 2) C 9 + 112. 0.00186 1.43323 385. RY ( 1) C 12 + 113. 0.00186 1.43323 437. RY ( 1) C 14 + 114. 0.00183 0.39907 87. BD*( 1) C 12- C 13 + 115. 0.00183 0.39907 90. BD*( 1) C 13- C 14 + 116. 0.00170 1.45088 361. RY ( 3) C 11 + 117. 0.00158 1.38867 282. RY ( 2) C 8 + 118. 0.00149 1.59157 411. RY ( 1) C 13 + 119. 0.00146 0.92548 309. RY ( 3) C 9 + 120. 0.00146 0.70683 149. RY ( 3) C 3 + 121. 0.00145 3.04979 123. RY ( 3) C 2 + 122. 0.00140 2.20413 124. RY ( 4) C 2 + 123. 0.00124 0.62096 175. RY ( 3) C 4 + 124. 0.00123 0.72683 257. RY ( 3) C 7 + 125. 0.00114 1.03139 226. RY ( 2)Br 6 + 126. 0.00113 1.98235 362. RY ( 4) C 11 + 127. 0.00109 1.96723 176. RY ( 4) C 4 + 128. 0.00108 1.18699 334. RY ( 2) C 10 + 129. 0.00104 0.61070 283. RY ( 3) C 8 + 130. 0.00104 1.60006 412. RY ( 2) C 13 + 131. 0.00103 1.90637 150. RY ( 4) C 3 + 132. 0.00102 1.61354 386. RY ( 2) C 12 + 133. 0.00102 1.61343 438. RY ( 2) C 14 + 134. 0.00097 1.27116 335. RY ( 3) C 10 + 135. 0.00094 3.31878 125. RY ( 5) C 2 + 136. 0.00089 0.75113 463. RY ( 1) H 15 + 137. 0.00078 0.84244 96. RY ( 2) O 1 + 138. 0.00078 1.70262 258. RY ( 4) C 7 + 139. 0.00073 0.88327 493. RY ( 1) H 21 + 140. 0.00073 0.88361 513. RY ( 1) H 25 + 141. 0.00071 0.93254 478. RY ( 1) H 18 + 142. 0.00071 0.93254 483. RY ( 1) H 19 + 143. 0.00063 1.80465 284. RY ( 4) C 8 + 144. 0.00059 1.05576 202. RY ( 4) C 5 + 145. 0.00056 1.94781 126. RY ( 6) C 2 + 146. 0.00053 0.84152 503. RY ( 1) H 23 + 147. 0.00052 0.64611 468. RY ( 1) H 16 + 148. 0.00052 1.70596 203. RY ( 5) C 5 + 149. 0.00050 2.13393 310. RY ( 4) C 9 + 150. 0.00048 2.60622 151. RY ( 5) C 3 + 151. 0.00048 2.78667 311. RY ( 5) C 9 + 152. 0.00047 0.77680 498. RY ( 1) H 22 + 153. 0.00046 0.83187 488. RY ( 1) H 20 + 154. 0.00046 0.83187 508. RY ( 1) H 24 + 155. 0.00046 3.12758 363. RY ( 5) C 11 + 156. 0.00046 0.71777 473. RY ( 1) H 17 + 157. 0.00043 2.65951 204. RY ( 6) C 5 + 158. 0.00043 2.53307 152. RY ( 6) C 3 + 159. 0.00039 1.38787 387. RY ( 3) C 12 + 160. 0.00039 1.38702 439. RY ( 3) C 14 + 161. 0.00039 3.46143 312. RY ( 6) C 9 + 162. 0.00038 2.88500 364. RY ( 6) C 11 + 163. 0.00038 2.10471 177. RY ( 5) C 4 + 164. 0.00037 2.38396 336. RY ( 4) C 10 + 165. 0.00037 2.04830 337. RY ( 5) C 10 + 166. 0.00036 2.51764 259. RY ( 5) C 7 + 167. 0.00035 2.69151 153. RY ( 7) C 3 + 168. 0.00034 1.94463 260. RY ( 6) C 7 + 169. 0.00032 1.37769 97. RY ( 3) O 1 + 170. 0.00031 3.32928 178. RY ( 6) C 4 + 171. 0.00030 3.07167 285. RY ( 5) C 8 + 172. 0.00028 3.51966 154. RY ( 8) C 3 + 173. 0.00028 3.47591 205. RY ( 7) C 5 + 174. 0.00027 2.03911 338. RY ( 6) C 10 + 175. 0.00027 2.05226 179. RY ( 7) C 4 + 176. 0.00027 2.58662 365. RY ( 7) C 11 + 177. 0.00026 3.28047 286. RY ( 6) C 8 + 178. 0.00026 2.62302 313. RY ( 7) C 9 + 179. 0.00025 2.92523 413. RY ( 3) C 13 + 180. 0.00025 1.00783 206. RY ( 8) C 5 + 181. 0.00024 1.65730 366. RY ( 8) C 11 + 182. 0.00024 3.28468 207. RY ( 9) C 5 + 183. 0.00024 2.03244 388. RY ( 4) C 12 + 184. 0.00024 2.03180 440. RY ( 4) C 14 + 185. 0.00023 4.16229 367. RY ( 9) C 11 + 186. 0.00023 2.20710 155. RY ( 9) C 3 + 187. 0.00022 2.37077 180. RY ( 8) C 4 + 188. 0.00021 2.76549 389. RY ( 5) C 12 + 189. 0.00021 2.76594 441. RY ( 5) C 14 + 190. 0.00021 0.85581 227. RY ( 3)Br 6 + 191. 0.00021 3.02517 314. RY ( 8) C 9 + 192. 0.00021 3.21784 127. RY ( 7) C 2 + 193. 0.00019 1.38225 181. RY ( 9) C 4 + 194. 0.00017 0.99111 228. RY ( 4)Br 6 + 195. 0.00016 3.46004 156. RY (10) C 3 + 196. 0.00016 2.47773 261. RY ( 7) C 7 + 197. 0.00016 2.49926 414. RY ( 4) C 13 + 198. 0.00015 2.79531 128. RY ( 8) C 2 + 199. 0.00015 2.11432 368. RY (10) C 11 + 200. 0.00015 2.45973 339. RY ( 7) C 10 + 201. 0.00014 2.36006 287. RY ( 7) C 8 + 202. 0.00014 2.34061 504. RY ( 2) H 23 + 203. 0.00014 1.70088 340. RY ( 8) C 10 + 204. 0.00014 2.58889 390. RY ( 6) C 12 + 205. 0.00014 2.58975 442. RY ( 6) C 14 + 206. 0.00013 1.73900 262. RY ( 8) C 7 + 207. 0.00013 2.93907 315. RY ( 9) C 9 + 208. 0.00013 2.44978 479. RY ( 2) H 18 + 209. 0.00013 2.44983 484. RY ( 2) H 19 + 210. 0.00013 2.34922 494. RY ( 2) H 21 + 211. 0.00013 2.34917 514. RY ( 2) H 25 + 212. 0.00012 2.08733 415. RY ( 5) C 13 + 213. 0.00012 2.20969 474. RY ( 2) H 17 + 214. 0.00012 2.35789 489. RY ( 2) H 20 + 215. 0.00012 2.35788 509. RY ( 2) H 24 + 216. 0.00012 2.40958 157. RY (11) C 3 + 217. 0.00012 1.90659 391. RY ( 7) C 12 + 218. 0.00012 1.90625 443. RY ( 7) C 14 + 219. 0.00011 2.33909 499. RY ( 2) H 22 + 220. 0.00011 2.01052 464. RY ( 2) H 15 + 221. 0.00011 2.21940 465. RY ( 3) H 15 + 222. 0.00010 1.58084 129. RY ( 9) C 2 + 223. 0.00010 2.19013 469. RY ( 2) H 16 + 224. 0.00010 4.23428 130. RY (10) C 2 + 225. 0.00010 2.03499 475. RY ( 3) H 17 + 226. 0.00009 2.09372 470. RY ( 3) H 16 + 227. 0.00009 2.21197 208. RY (10) C 5 + 228. 0.00009 0.51544 229. RY ( 5)Br 6 + 229. 0.00009 2.80700 98. RY ( 4) O 1 + 230. 0.00009 2.26341 316. RY (10) C 9 + 231. 0.00008 3.01216 263. RY ( 9) C 7 + 232. 0.00008 1.74841 99. RY ( 5) O 1 + 233. 0.00008 2.07820 416. RY ( 6) C 13 + 234. 0.00007 2.58549 158. RY (12) C 3 + 235. 0.00007 2.57128 182. RY (10) C 4 + 236. 0.00007 3.12928 341. RY ( 9) C 10 + 237. 0.00007 3.43166 317. RY (11) C 9 + 238. 0.00007 2.62664 369. RY (11) C 11 + 239. 0.00007 3.94073 370. RY (12) C 11 + 240. 0.00007 2.56712 466. RY ( 4) H 15 + 241. 0.00007 2.53088 471. RY ( 4) H 16 + 242. 0.00007 2.27464 392. RY ( 8) C 12 + 243. 0.00007 2.27564 444. RY ( 8) C 14 + 244. 0.00006 2.92732 131. RY (11) C 2 + 245. 0.00006 3.58513 318. RY (12) C 9 + 246. 0.00006 2.42753 480. RY ( 3) H 18 + 247. 0.00006 2.42743 485. RY ( 3) H 19 + 248. 0.00006 2.03229 132. RY (12) C 2 + 249. 0.00006 2.74789 417. RY ( 7) C 13 + 250. 0.00005 3.79345 371. RY (13) C 11 + 251. 0.00005 3.38017 100. RY ( 6) O 1 + 252. 0.00005 2.41212 342. RY (10) C 10 + 253. 0.00005 2.58333 476. RY ( 4) H 17 + 254. 0.00005 2.37192 490. RY ( 3) H 20 + 255. 0.00005 2.37410 500. RY ( 3) H 22 + 256. 0.00005 2.37200 510. RY ( 3) H 24 + 257. 0.00005 2.14526 288. RY ( 8) C 8 + 258. 0.00005 3.10879 159. RY (13) C 3 + 259. 0.00005 2.61944 264. RY (10) C 7 + 260. 0.00005 1.69021 289. RY ( 9) C 8 + 261. 0.00005 2.37485 393. RY ( 9) C 12 + 262. 0.00005 2.36939 445. RY ( 9) C 14 + 263. 0.00004 2.30955 343. RY (11) C 10 + 264. 0.00004 2.40740 491. RY ( 4) H 20 + 265. 0.00004 2.40734 511. RY ( 4) H 24 + 266. 0.00004 3.64487 160. RY (14) C 3 + 267. 0.00004 2.73137 344. RY (12) C 10 + 268. 0.00004 2.64771 394. RY (10) C 12 + 269. 0.00004 2.65090 446. RY (10) C 14 + 270. 0.00004 2.70428 133. RY (13) C 2 + 271. 0.00004 2.21370 495. RY ( 3) H 21 + 272. 0.00004 2.23743 505. RY ( 3) H 23 + 273. 0.00004 2.21389 515. RY ( 3) H 25 + 274. 0.00004 3.24031 183. RY (11) C 4 + 275. 0.00004 3.16182 290. RY (10) C 8 + 276. 0.00004 2.52164 319. RY (13) C 9 + 277. 0.00003 3.18928 134. RY (14) C 2 + 278. 0.00003 1.20145 230. RY ( 6)Br 6 + 279. 0.00003 3.63033 372. RY (14) C 11 + 280. 0.00004 2.23102 418. RY ( 8) C 13 + 281. 0.00003 2.54969 101. RY ( 7) O 1 + 282. 0.00003 2.16128 395. RY (11) C 12 + 283. 0.00003 2.16188 447. RY (11) C 14 + 284. 0.00003 2.11725 135. RY (15) C 2 + 285. 0.00003 2.59890 161. RY (15) C 3 + 286. 0.00003 2.64515 184. RY (12) C 4 + 287. 0.00003 2.46416 496. RY ( 4) H 21 + 288. 0.00003 2.46378 516. RY ( 4) H 25 + 289. 0.00002 2.56138 481. RY ( 4) H 18 + 290. 0.00002 2.56135 486. RY ( 4) H 19 + 291. 0.00002 2.83904 209. RY (11) C 5 + 292. 0.00002 2.48538 291. RY (11) C 8 + 293. 0.00002 2.88285 345. RY (13) C 10 + 294. 0.00002 3.46839 136. RY (16) C 2 + 295. 0.00002 3.36433 320. RY (14) C 9 + 296. 0.00002 1.37444 419. RY ( 9) C 13 + 297. 0.00002 3.71311 162. RY (16) C 3 + 298. 0.00002 1.09966 231. RY ( 7)Br 6 + 299. 0.00002 2.77184 420. RY (10) C 13 + 300. 0.00002 1.43690 185. RY (13) C 4 + 301. 0.00002 2.08449 321. RY (15) C 9 + 302. 0.00002 3.02926 322. RY (16) C 9 + 303. 0.00002 4.04462 346. RY (14) C 10 + 304. 0.00002 3.62571 373. RY (15) C 11 + 305. 0.00002 2.31997 501. RY ( 4) H 22 + 306. 0.00002 3.54501 347. RY (15) C 10 + 307. 0.00002 3.33930 374. RY (16) C 11 + 308. 0.00002 2.01512 396. RY (12) C 12 + 309. 0.00002 2.01568 448. RY (12) C 14 + 310. 0.00002 2.37007 506. RY ( 4) H 23 + 311. 0.00001 2.65622 163. RY (17) C 3 + 312. 0.00001 3.23161 265. RY (11) C 7 + 313. 0.00001 3.32196 102. RY ( 8) O 1 + 314. 0.00001 3.39341 186. RY (14) C 4 + 315. 0.00001 2.50950 210. RY (12) C 5 + 316. 0.00001 1.31139 292. RY (12) C 8 + 317. 0.00001 2.34746 348. RY (16) C 10 + 318. 0.00001 2.63200 293. RY (13) C 8 + 319. 0.00001 2.98143 137. RY (17) C 2 + 320. 0.00001 3.38604 211. RY (13) C 5 + 321. 0.00001 1.50907 232. RY ( 8)Br 6 + 322. 0.00001 2.97744 375. RY (17) C 11 + 323. 0.00001 3.07558 376. RY (18) C 11 + 324. 0.00001 2.64312 397. RY (13) C 12 + 325. 0.00001 2.64330 449. RY (13) C 14 + 326. 0.00001 3.05749 467. RY ( 5) H 15 + 327. 0.00001 5.09444 164. RY (18) C 3 + 328. 0.00001 1.08865 421. RY (11) C 13 + 329. 0.00001 3.06946 103. RY ( 9) O 1 + 330. 0.00001 2.35833 138. RY (18) C 2 + 331. 0.00001 3.45163 187. RY (15) C 4 + 332. 0.00001 2.04831 323. RY (17) C 9 + 333. 0.00001 3.00512 472. RY ( 5) H 16 + 334. 0.00001 2.26497 482. RY ( 5) H 18 + 335. 0.00001 2.26518 487. RY ( 5) H 19 + 336. 0.00001 2.63088 497. RY ( 5) H 21 + 337. 0.00001 2.61791 212. RY (14) C 5 + 338. 0.00001 2.34741 213. RY (15) C 5 + 339. 0.00001 0.97376 233. RY ( 9)Br 6 + 340. 0.00001 1.37407 234. RY (10)Br 6 + 341. 0.00001 1.75027 266. RY (12) C 7 + 342. 0.00000 2.15826 104. RY (10) O 1 + 343. 0.00000 3.34398 105. RY (11) O 1 + 344. 0.00000 3.35527 139. RY (19) C 2 + 345. 0.00000 4.82112 140. RY (20) C 2 + 346. 0.00000 2.63869 165. RY (19) C 3 + 347. 0.00000 3.30677 188. RY (16) C 4 + 348. 0.00001 3.60551 267. RY (13) C 7 + 349. 0.00001 2.95550 324. RY (18) C 9 + 350. 0.00001 4.02095 377. RY (19) C 11 + 351. 0.00001 2.55689 398. RY (14) C 12 + 352. 0.00001 2.55640 450. RY (14) C 14 + 353. 0.00001 2.46363 492. RY ( 5) H 20 + 354. 0.00001 2.59981 502. RY ( 5) H 22 + 355. 0.00001 2.63080 517. RY ( 5) H 25 + 356. 0.00001 2.46364 512. RY ( 5) H 24 + 357. 0.00000 3.23217 189. RY (17) C 4 + 358. 0.00000 3.66172 106. RY (12) O 1 + 359. 0.00000 5.82379 107. RY (13) O 1 + 360. 0.00000 5.79459 108. RY (14) O 1 + 361. 0.00000 6.38846 109. RY (15) O 1 + 362. 0.00000 5.94508 110. RY (16) O 1 + 363. 0.00000 10.48746 111. RY (17) O 1 + 364. 0.00000 19.97096 112. RY (18) O 1 + 365. 0.00000 18.32034 113. RY (19) O 1 + 366. 0.00000 5.75645 114. RY (20) O 1 + 367. 0.00000 5.71005 115. RY (21) O 1 + 368. 0.00000 6.55749 116. RY (22) O 1 + 369. 0.00000 5.25780 117. RY (23) O 1 + 370. 0.00000 5.65675 118. RY (24) O 1 + 371. 0.00000 5.97629 119. RY (25) O 1 + 372. 0.00000 8.16481 120. RY (26) O 1 + 373. 0.00000 11.00030 141. RY (21) C 2 + 374. 0.00000 3.23567 142. RY (22) C 2 + 375. 0.00000 7.02657 143. RY (23) C 2 + 376. 0.00000 3.14386 144. RY (24) C 2 + 377. 0.00000 3.16587 145. RY (25) C 2 + 378. 0.00000 3.80299 146. RY (26) C 2 + 379. 0.00000 16.77599 166. RY (20) C 3 + 380. 0.00000 6.03937 167. RY (21) C 3 + 381. 0.00000 3.99355 168. RY (22) C 3 + 382. 0.00000 3.73080 190. RY (18) C 4 + 383. 0.00000 2.39141 214. RY (16) C 5 + 384. 0.00000 3.68014 235. RY (11)Br 6 + 385. 0.00000 2.61282 268. RY (14) C 7 + 386. 0.00000 3.53700 294. RY (14) C 8 + 387. 0.00000 2.71873 325. RY (19) C 9 + 388. 0.00000 3.31189 169. RY (23) C 3 + 389. 0.00000 3.84126 170. RY (24) C 3 + 390. 0.00000 3.38878 171. RY (25) C 3 + 391. 0.00000 2.62141 172. RY (26) C 3 + 392. 0.00000 3.27600 191. RY (19) C 4 + 393. 0.00000 1.93668 192. RY (20) C 4 + 394. 0.00000 4.11011 193. RY (21) C 4 + 395. 0.00000 3.17743 194. RY (22) C 4 + 396. 0.00000 7.68991 195. RY (23) C 4 + 397. 0.00000 9.93602 196. RY (24) C 4 + 398. 0.00000 2.89313 197. RY (25) C 4 + 399. 0.00000 8.35166 198. RY (26) C 4 + 400. 0.00000 6.59248 215. RY (17) C 5 + 401. 0.00000 3.32586 216. RY (18) C 5 + 402. 0.00000 2.56540 217. RY (19) C 5 + 403. 0.00000 3.31001 218. RY (20) C 5 + 404. 0.00000 2.27592 219. RY (21) C 5 + 405. 0.00000 4.05010 220. RY (22) C 5 + 406. 0.00000 2.97661 221. RY (23) C 5 + 407. 0.00000 3.13413 222. RY (24) C 5 + 408. 0.00000 15.98515 223. RY (25) C 5 + 409. 0.00000 3.39630 224. RY (26) C 5 + 410. 0.00000 2.83072 236. RY (12)Br 6 + 411. 0.00000 3.77911 237. RY (13)Br 6 + 412. 0.00000 3.20343 238. RY (14)Br 6 + 413. 0.00000 2.42352 239. RY (15)Br 6 + 414. 0.00000 1.83834 240. RY (16)Br 6 + 415. 0.00000 2.26710 241. RY (17)Br 6 + 416. 0.00000 2.64993 269. RY (15) C 7 + 417. 0.00000 3.86444 295. RY (15) C 8 + 418. 0.00000 3.68654 326. RY (20) C 9 + 419. 0.00000 2.59646 349. RY (17) C 10 + 420. 0.00000 3.22558 350. RY (18) C 10 + 421. 0.00000 4.42572 378. RY (20) C 11 + 422. 0.00001 3.90288 422. RY (12) C 13 + 423. 0.00001 3.03923 477. RY ( 5) H 17 + 424. 0.00001 2.67427 507. RY ( 5) H 23 + 425. 0.00000 2.30562 242. RY (18)Br 6 + 426. 0.00000 1.71384 243. RY (19)Br 6 + 427. 0.00000 2.13705 244. RY (20)Br 6 + 428. 0.00000 2.53808 245. RY (21)Br 6 + 429. 0.00000 2.18015 246. RY (22)Br 6 + 430. 0.00000 1.76186 247. RY (23)Br 6 + 431. 0.00000 3.76983 248. RY (24)Br 6 + 432. 0.00000 1.75420 249. RY (25)Br 6 + 433. 0.00000 4.04084 250. RY (26)Br 6 + 434. 0.00000 2.93200 251. RY (27)Br 6 + 435. 0.00000 3.45761 252. RY (28)Br 6 + 436. 0.00000 1.70775 253. RY (29)Br 6 + 437. 0.00000 2.24366 254. RY (30)Br 6 + 438. 0.00000 1.55003 270. RY (16) C 7 + 439. 0.00000 3.17968 271. RY (17) C 7 + 440. 0.00000 10.92157 272. RY (18) C 7 + 441. 0.00000 3.44719 273. RY (19) C 7 + 442. 0.00000 3.60671 274. RY (20) C 7 + 443. 0.00000 5.66886 275. RY (21) C 7 + 444. 0.00000 3.36952 296. RY (16) C 8 + 445. 0.00000 3.35774 351. RY (19) C 10 + 446. 0.00000 2.85984 352. RY (20) C 10 + 447. 0.00000 3.68702 379. RY (21) C 11 + 448. 0.00000 2.91437 399. RY (15) C 12 + 449. 0.00000 3.25698 276. RY (22) C 7 + 450. 0.00000 8.79382 277. RY (23) C 7 + 451. 0.00000 4.48719 278. RY (24) C 7 + 452. 0.00000 3.23304 279. RY (25) C 7 + 453. 0.00000 3.06515 280. RY (26) C 7 + 454. 0.00000 3.78548 297. RY (17) C 8 + 455. 0.00000 3.23934 298. RY (18) C 8 + 456. 0.00000 13.89678 299. RY (19) C 8 + 457. 0.00000 1.97710 300. RY (20) C 8 + 458. 0.00000 3.27747 301. RY (21) C 8 + 459. 0.00000 4.53912 302. RY (22) C 8 + 460. 0.00000 5.62148 303. RY (23) C 8 + 461. 0.00000 4.15120 304. RY (24) C 8 + 462. 0.00000 3.03083 305. RY (25) C 8 + 463. 0.00000 3.23055 306. RY (26) C 8 + 464. 0.00000 3.33091 327. RY (21) C 9 + 465. 0.00000 3.64084 328. RY (22) C 9 + 466. 0.00000 4.55491 329. RY (23) C 9 + 467. 0.00000 3.23411 330. RY (24) C 9 + 468. 0.00000 3.34408 331. RY (25) C 9 + 469. 0.00000 19.07463 332. RY (26) C 9 + 470. 0.00000 2.99405 353. RY (21) C 10 + 471. 0.00000 9.26102 354. RY (22) C 10 + 472. 0.00000 3.13241 355. RY (23) C 10 + 473. 0.00000 4.08147 356. RY (24) C 10 + 474. 0.00000 3.96014 357. RY (25) C 10 + 475. 0.00000 3.28716 400. RY (16) C 12 + 476. 0.00000 2.90472 423. RY (13) C 13 + 477. 0.00000 2.91171 451. RY (15) C 14 + 478. 0.00000 13.52226 358. RY (26) C 10 + 479. 0.00000 2.61983 380. RY (22) C 11 + 480. 0.00000 3.53141 381. RY (23) C 11 + 481. 0.00000 2.82635 382. RY (24) C 11 + 482. 0.00000 3.38064 401. RY (17) C 12 + 483. 0.00000 3.60259 383. RY (25) C 11 + 484. 0.00000 16.50727 384. RY (26) C 11 + 485. 0.00000 5.96559 402. RY (18) C 12 + 486. 0.00000 12.32104 403. RY (19) C 12 + 487. 0.00000 2.80141 404. RY (20) C 12 + 488. 0.00000 3.86408 405. RY (21) C 12 + 489. 0.00000 2.94702 406. RY (22) C 12 + 490. 0.00000 3.36228 407. RY (23) C 12 + 491. 0.00000 4.04807 408. RY (24) C 12 + 492. 0.00000 4.99300 409. RY (25) C 12 + 493. 0.00000 5.11496 410. RY (26) C 12 + 494. 0.00000 4.95732 424. RY (14) C 13 + 495. 0.00000 2.97174 425. RY (15) C 13 + 496. 0.00000 2.51482 426. RY (16) C 13 + 497. 0.00000 3.28705 452. RY (16) C 14 + 498. 0.00000 7.16385 427. RY (17) C 13 + 499. 0.00000 3.43264 428. RY (18) C 13 + 500. 0.00000 7.99187 429. RY (19) C 13 + 501. 0.00000 3.61860 430. RY (20) C 13 + 502. 0.00000 3.08818 431. RY (21) C 13 + 503. 0.00000 4.20405 432. RY (22) C 13 + 504. 0.00000 3.07613 433. RY (23) C 13 + 505. 0.00000 3.28231 434. RY (24) C 13 + 506. 0.00000 3.37864 453. RY (17) C 14 + 507. 0.00000 3.37710 435. RY (25) C 13 + 508. 0.00000 4.47681 436. RY (26) C 13 + 509. 0.00000 5.96997 454. RY (18) C 14 + 510. 0.00000 12.32218 455. RY (19) C 14 + 511. 0.00000 2.79651 456. RY (20) C 14 + 512. 0.00000 5.12779 457. RY (21) C 14 + 513. 0.00000 2.95158 458. RY (22) C 14 + 514. 0.00000 3.36230 459. RY (23) C 14 + 515. 0.00000 4.04502 460. RY (24) C 14 + 516. 0.00000 5.00641 461. RY (25) C 14 + 517. 0.00000 3.84098 462. RY (26) C 14 + + NBO analysis completed in 11.37 CPU seconds (11 wall seconds) + Maximum scratch memory used by NBO was 2924329 words (22.31 MB) + Maximum scratch memory used by G16NBO was 413038 words (3.15 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2183374.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2183374.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr39_wb97xd_popncreated by GaussianPrep + NAtoms= 25 NBasis= 517 NBsUse= 517 ICharg= 0 Multip= 1 NE= 126 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 517 LenBuf= 2048 NRI=1 N= 517 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 267289 LenBuf= 2048 NRI=1 N= 517 517 + Store file 10524 Len= 267289. + NPA CHARGES NI= 0 NR= 1 NTot= 25 LenBuf= 2048 NRI=1 N= 25 + Recovered energy= -3113.34379355 dipole= -0.604572427048 1.471516684511 -0.000163204358 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C12H11Br1O1\RPATON\23-Sep-2024\0\\ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr39_wb97xd_pop + ncreated by GaussianPrep\\0,1\O,0,1.720941,-2.192944,0.000132\C,0,1.61 + 1331,-0.993249,0.001006\C,0,0.351364,-0.218033,0.000468\C,0,-0.948663, + -0.704047,0.000275\C,0,-1.971272,0.222022,0.000026\Br,0,-3.772177,-0.3 + 66488,-0.000154\C,0,-1.707982,1.591534,-0.000054\C,0,-0.402866,2.05396 + 4,0.000067\C,0,0.638049,1.136408,0.000292\C,0,2.122149,1.39311,0.00019 + 3\C,0,2.76888,-0.003648,0.00018\C,0,3.867979,-0.2447,1.070207\C,0,4.94 + 0841,0.028426,-0.000781\C,0,3.867042,-0.24516,-1.070709\H,0,-1.137236, + -1.769394,0.000418\H,0,-2.53261,2.291633,-0.000259\H,0,-0.209725,3.119 + 816,-0.000093\H,0,2.412607,1.976191,0.877301\H,0,2.412443,1.976061,-0. + 877057\H,0,3.840998,0.396383,1.951219\H,0,3.865614,-1.29024,1.379328\H + ,0,5.825074,-0.6067,-0.001027\H,0,5.25669,1.072396,-0.001147\H,0,3.839 + 3,0.395537,-1.951978\H,0,3.864416,-1.290836,-1.379372\\Version=ES64L-G + 16RevC.01\State=1-A\HF=-3113.3437935\RMSD=9.717e-09\Dipole=0.6045724,1 + .4715167,0.0001632\Quadrupole=1.5762752,-0.6456163,-0.9306589,3.044396 + 8,0.0003709,-0.0012968\PG=C01 [X(C12H11Br1O1)]\\@ + The archive entry for this job was punched. + + + What some people mistake for the high cost + of living is really the cost of living high. + -- Doug Larson + Job cpu time: 0 days 1 hours 16 minutes 14.0 seconds. + Elapsed time: 0 days 0 hours 3 minutes 12.7 seconds. + File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 15 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 03:52:39 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr41_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr41_wb97xd_popn.log new file mode 100644 index 0000000..398c160 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr41_wb97xd_popn.log @@ -0,0 +1,5162 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr41_wb97xd_popn.com + Output=arbr41_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2185152.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2185153. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr41_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr41_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N -3.1226 -2.4225 -1.15683 + C -2.79168 -1.68746 -0.34044 + C -2.38173 -0.7358 0.69614 + C -3.36766 0.45447 0.81361 + C -2.80117 1.53923 -0.11624 + C -1.32651 1.23949 -0.12771 + C -0.27048 2.03902 -0.52864 + C 1.0237 1.54182 -0.46979 + C 1.24557 0.24899 -0.01757 + Br 3.01824 -0.41379 0.06208 + C 0.19922 -0.56795 0.38171 + C -1.08025 -0.04907 0.32434 + H -2.30394 -1.28989 1.63292 + H -4.3911 0.17081 0.57738 + H -3.34177 0.80651 1.84562 + H -3.21026 1.44243 -1.12603 + H -3.03079 2.54575 0.23319 + H -0.44178 3.04793 -0.88322 + H 1.85978 2.15712 -0.77233 + H 0.38547 -1.57699 0.72492 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -3.122595 -2.422497 -1.156833 + 2 6 0 -2.791680 -1.687459 -0.340437 + 3 6 0 -2.381735 -0.735795 0.696140 + 4 6 0 -3.367663 0.454468 0.813612 + 5 6 0 -2.801165 1.539228 -0.116235 + 6 6 0 -1.326507 1.239489 -0.127705 + 7 6 0 -0.270479 2.039015 -0.528637 + 8 6 0 1.023702 1.541820 -0.469789 + 9 6 0 1.245572 0.248994 -0.017571 + 10 35 0 3.018243 -0.413791 0.062081 + 11 6 0 0.199215 -0.567946 0.381705 + 12 6 0 -1.080254 -0.049069 0.324341 + 13 1 0 -2.303940 -1.289890 1.632920 + 14 1 0 -4.391104 0.170811 0.577384 + 15 1 0 -3.341773 0.806512 1.845622 + 16 1 0 -3.210264 1.442433 -1.126034 + 17 1 0 -3.030789 2.545752 0.233194 + 18 1 0 -0.441776 3.047927 -0.883224 + 19 1 0 1.859783 2.157123 -0.772325 + 20 1 0 0.385470 -1.576992 0.724922 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.147296 0.000000 + 3 C 2.612919 1.465678 0.000000 + 4 C 3.495660 2.500287 1.550026 0.000000 + 5 C 4.108701 3.234481 2.451857 1.536958 0.000000 + 6 C 4.206564 3.280093 2.386205 2.380893 1.504856 + 7 C 5.332381 4.503164 3.695545 3.728937 2.612324 + 8 C 5.777510 5.000211 4.259568 4.702503 3.841174 + 9 C 5.245538 4.489265 3.825774 4.692017 4.248590 + 10 Br 6.574994 5.961498 5.446603 6.488333 6.140976 + 11 C 4.103764 3.274179 2.605445 3.735571 3.700055 + 12 C 3.463841 2.460738 1.517788 2.392734 2.382925 + 13 H 3.120211 2.071253 1.091160 2.201263 3.363136 + 14 H 3.367769 2.617961 2.207623 1.087978 2.209429 + 15 H 4.414666 3.361748 2.149812 1.090711 2.162871 + 16 H 3.866047 3.254013 2.958286 2.182447 1.093812 + 17 H 5.159855 4.278586 3.377002 2.196324 1.089917 + 18 H 6.098130 5.314184 4.535899 4.262170 2.903646 + 19 H 6.778264 6.050078 5.340022 5.721925 4.747282 + 20 H 4.069693 3.352831 2.892380 4.268572 4.535749 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.383902 0.000000 + 8 C 2.394140 1.387649 0.000000 + 9 C 2.758405 2.400786 1.387489 0.000000 + 10 Br 4.652548 4.144985 2.843500 1.894199 0.000000 + 11 C 2.419535 2.800996 2.419904 1.386245 2.841275 + 12 C 1.387576 2.396540 2.754669 2.369644 4.123043 + 13 H 3.233100 4.459697 4.849038 4.206105 5.617893 + 14 H 3.321292 4.657577 5.682989 5.668527 7.450216 + 15 H 2.853557 4.072962 4.995916 4.982574 6.717139 + 16 H 2.141585 3.058616 4.285674 4.744203 6.606927 + 17 H 2.177418 2.908003 4.235677 4.860581 6.736391 + 18 H 2.150350 1.083041 2.141708 3.380906 4.984860 + 19 H 3.377874 2.147405 1.081276 2.141930 2.940725 + 20 H 3.404468 3.882935 3.400245 2.150650 2.953623 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.381870 0.000000 + 13 H 2.890074 2.179317 0.000000 + 14 H 4.653502 3.327778 2.757546 0.000000 + 15 H 4.070723 2.856708 2.348881 1.764551 0.000000 + 16 H 4.235499 2.977433 3.987335 2.431674 3.041781 + 17 H 4.488886 3.247459 4.147251 2.758490 2.391985 + 18 H 3.884000 3.384856 5.349326 5.099840 4.569521 + 19 H 3.393416 3.835854 5.916392 6.696323 5.977791 + 20 H 1.081972 2.154846 2.853036 5.088442 4.563924 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.759837 0.000000 + 18 H 3.209532 2.863836 0.000000 + 19 H 5.132375 5.007973 2.470426 0.000000 + 20 H 5.047006 5.376769 4.965918 4.284736 0.000000 + Stoichiometry C10H8BrN + Framework group C1[X(C10H8BrN)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 -3.122595 -2.422497 -1.156833 + 2 6 0 -2.791680 -1.687459 -0.340437 + 3 6 0 -2.381735 -0.735795 0.696140 + 4 6 0 -3.367663 0.454468 0.813612 + 5 6 0 -2.801165 1.539228 -0.116235 + 6 6 0 -1.326507 1.239489 -0.127705 + 7 6 0 -0.270479 2.039015 -0.528637 + 8 6 0 1.023702 1.541820 -0.469789 + 9 6 0 1.245572 0.248994 -0.017571 + 10 35 0 3.018243 -0.413791 0.062081 + 11 6 0 0.199215 -0.567946 0.381705 + 12 6 0 -1.080254 -0.049069 0.324341 + 13 1 0 -2.303940 -1.289890 1.632920 + 14 1 0 -4.391104 0.170811 0.577384 + 15 1 0 -3.341773 0.806512 1.845622 + 16 1 0 -3.210264 1.442433 -1.126034 + 17 1 0 -3.030789 2.545752 0.233194 + 18 1 0 -0.441776 3.047927 -0.883224 + 19 1 0 1.859783 2.157123 -0.772325 + 20 1 0 0.385470 -1.576992 0.724922 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.4484339 0.3559343 0.3039228 + Standard basis: def2TZVP (5D, 7F) + There are 499 symmetry adapted cartesian basis functions of A symmetry. + There are 437 symmetry adapted basis functions of A symmetry. + 437 basis functions, 739 primitive gaussians, 499 cartesian basis functions + 55 alpha electrons 55 beta electrons + nuclear repulsion energy 873.9384350637 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 873.9251535489 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 14365 NPrTT= 47610 LenC2= 13629 LenP2D= 33850. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 437 RedAO= T EigKep= 5.93D-06 NBF= 437 + NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3014.84446767 A.U. after 18 cycles + NFock= 18 Conv=0.36D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13478 -62.68319 -56.47436 -56.47079 -56.47071 + Alpha occ. eigenvalues -- -14.43329 -10.35748 -10.35274 -10.32433 -10.32075 + Alpha occ. eigenvalues -- -10.31602 -10.31471 -10.31421 -10.31231 -10.31065 + Alpha occ. eigenvalues -- -10.30906 -8.82436 -6.64599 -6.63450 -6.63424 + Alpha occ. eigenvalues -- -2.74991 -2.74651 -2.74633 -2.73703 -2.73703 + Alpha occ. eigenvalues -- -1.02358 -1.00454 -0.96159 -0.90714 -0.88127 + Alpha occ. eigenvalues -- -0.84603 -0.81725 -0.73477 -0.72507 -0.69008 + Alpha occ. eigenvalues -- -0.63339 -0.61870 -0.58123 -0.56199 -0.55327 + Alpha occ. eigenvalues -- -0.53749 -0.51857 -0.50252 -0.48516 -0.47078 + Alpha occ. eigenvalues -- -0.46566 -0.46036 -0.45018 -0.44125 -0.41636 + Alpha occ. eigenvalues -- -0.41370 -0.40178 -0.37886 -0.35510 -0.32506 + Alpha virt. eigenvalues -- 0.02611 0.03512 0.06626 0.08490 0.10453 + Alpha virt. eigenvalues -- 0.11563 0.12316 0.13889 0.14442 0.15747 + Alpha virt. eigenvalues -- 0.16127 0.17349 0.17662 0.19110 0.19788 + Alpha virt. eigenvalues -- 0.21074 0.21366 0.22929 0.24108 0.24737 + Alpha virt. eigenvalues -- 0.25333 0.26494 0.27457 0.28495 0.28822 + Alpha virt. eigenvalues -- 0.28847 0.30111 0.30535 0.31667 0.32490 + Alpha virt. eigenvalues -- 0.32856 0.33836 0.34970 0.35731 0.36274 + Alpha virt. eigenvalues -- 0.36749 0.37122 0.38093 0.38691 0.39870 + Alpha virt. eigenvalues -- 0.40425 0.42499 0.42835 0.43034 0.43770 + Alpha virt. eigenvalues -- 0.44664 0.45348 0.46232 0.47258 0.47831 + Alpha virt. eigenvalues -- 0.48381 0.48832 0.49063 0.49603 0.49689 + Alpha virt. eigenvalues -- 0.50339 0.52205 0.53121 0.54143 0.54234 + Alpha virt. eigenvalues -- 0.55605 0.56579 0.57677 0.58298 0.58985 + Alpha virt. eigenvalues -- 0.60411 0.61677 0.62198 0.63360 0.64105 + Alpha virt. eigenvalues -- 0.65213 0.65774 0.67667 0.68443 0.70127 + Alpha virt. eigenvalues -- 0.72749 0.73169 0.74313 0.75140 0.76760 + Alpha virt. eigenvalues -- 0.78486 0.79271 0.80010 0.80539 0.81019 + Alpha virt. eigenvalues -- 0.83822 0.85020 0.86865 0.88041 0.88640 + Alpha virt. eigenvalues -- 0.90134 0.90981 0.92541 0.94096 0.95761 + Alpha virt. eigenvalues -- 0.97749 0.98733 0.99541 0.99881 1.02936 + Alpha virt. eigenvalues -- 1.03441 1.04868 1.06323 1.07650 1.08273 + Alpha virt. eigenvalues -- 1.08676 1.11326 1.12965 1.16412 1.16731 + Alpha virt. eigenvalues -- 1.18231 1.18772 1.19674 1.20111 1.22141 + Alpha virt. eigenvalues -- 1.25855 1.26642 1.27337 1.27819 1.29305 + Alpha virt. eigenvalues -- 1.30125 1.31641 1.32899 1.34025 1.35451 + Alpha virt. eigenvalues -- 1.36098 1.38009 1.38201 1.39848 1.41780 + Alpha virt. eigenvalues -- 1.42876 1.43263 1.44468 1.46433 1.46794 + Alpha virt. eigenvalues -- 1.48003 1.50361 1.51509 1.51826 1.52825 + Alpha virt. eigenvalues -- 1.54256 1.55403 1.56946 1.59036 1.59526 + Alpha virt. eigenvalues -- 1.61220 1.61294 1.61860 1.63595 1.64103 + Alpha virt. eigenvalues -- 1.65507 1.67072 1.67822 1.68637 1.70501 + Alpha virt. eigenvalues -- 1.71012 1.71602 1.72495 1.74011 1.74920 + Alpha virt. eigenvalues -- 1.77448 1.78282 1.79840 1.80381 1.82608 + Alpha virt. eigenvalues -- 1.84859 1.85738 1.87454 1.87843 1.89462 + Alpha virt. eigenvalues -- 1.91667 1.91779 1.94250 1.95790 1.97541 + Alpha virt. eigenvalues -- 1.99002 2.00319 2.01389 2.03060 2.05856 + Alpha virt. eigenvalues -- 2.07118 2.08861 2.10562 2.12302 2.14289 + Alpha virt. eigenvalues -- 2.15464 2.17380 2.20807 2.23495 2.23944 + Alpha virt. eigenvalues -- 2.26496 2.28204 2.29160 2.30408 2.33271 + Alpha virt. eigenvalues -- 2.36350 2.36588 2.38593 2.40276 2.41945 + Alpha virt. eigenvalues -- 2.44828 2.45530 2.46247 2.47952 2.51075 + Alpha virt. eigenvalues -- 2.51586 2.54754 2.57153 2.58844 2.60787 + Alpha virt. eigenvalues -- 2.61572 2.62492 2.64003 2.67429 2.68547 + Alpha virt. eigenvalues -- 2.69149 2.69972 2.70169 2.72291 2.73954 + Alpha virt. eigenvalues -- 2.75591 2.76736 2.79307 2.79851 2.80106 + Alpha virt. eigenvalues -- 2.81224 2.83805 2.84566 2.85689 2.86890 + Alpha virt. eigenvalues -- 2.88197 2.88576 2.90510 2.92392 2.92712 + Alpha virt. eigenvalues -- 2.94956 2.95379 2.96325 2.98447 2.99747 + Alpha virt. eigenvalues -- 3.01744 3.02981 3.04631 3.05410 3.06662 + Alpha virt. eigenvalues -- 3.07373 3.10211 3.11121 3.12299 3.12815 + Alpha virt. eigenvalues -- 3.14701 3.17489 3.18926 3.19620 3.20237 + Alpha virt. eigenvalues -- 3.20856 3.23521 3.24742 3.26635 3.27440 + Alpha virt. eigenvalues -- 3.28957 3.29553 3.30179 3.31601 3.33031 + Alpha virt. eigenvalues -- 3.33804 3.35336 3.35518 3.37210 3.38422 + Alpha virt. eigenvalues -- 3.40052 3.40940 3.41719 3.42817 3.44927 + Alpha virt. eigenvalues -- 3.46111 3.47693 3.49481 3.50591 3.51778 + Alpha virt. eigenvalues -- 3.53630 3.54701 3.55846 3.57657 3.58206 + Alpha virt. eigenvalues -- 3.61184 3.62424 3.63043 3.63223 3.64075 + Alpha virt. eigenvalues -- 3.65906 3.68008 3.70879 3.71948 3.75263 + Alpha virt. eigenvalues -- 3.75457 3.79816 3.82986 3.85133 3.86678 + Alpha virt. eigenvalues -- 3.88623 3.89419 3.93784 3.94509 3.99358 + Alpha virt. eigenvalues -- 4.01501 4.02655 4.05579 4.06072 4.07322 + Alpha virt. eigenvalues -- 4.07572 4.08635 4.10349 4.10949 4.12024 + Alpha virt. eigenvalues -- 4.14492 4.19059 4.19660 4.21996 4.22865 + Alpha virt. eigenvalues -- 4.26455 4.27410 4.28395 4.29905 4.31278 + Alpha virt. eigenvalues -- 4.32827 4.34784 4.36073 4.38292 4.43535 + Alpha virt. eigenvalues -- 4.44166 4.46504 4.47557 4.50758 4.51650 + Alpha virt. eigenvalues -- 4.53883 4.56644 4.59050 4.63147 4.64975 + Alpha virt. eigenvalues -- 4.66869 4.68186 4.71283 4.73543 4.76896 + Alpha virt. eigenvalues -- 4.79362 4.81120 4.84824 4.85928 4.88877 + Alpha virt. eigenvalues -- 4.92001 4.96266 5.01022 5.03044 5.04998 + Alpha virt. eigenvalues -- 5.19147 5.21072 5.26568 5.28674 5.31301 + Alpha virt. eigenvalues -- 5.33251 5.36799 5.46269 5.57949 5.66108 + Alpha virt. eigenvalues -- 5.74846 5.80673 5.89929 5.91274 6.21498 + Alpha virt. eigenvalues -- 7.85736 22.21282 22.58068 22.63148 22.77959 + Alpha virt. eigenvalues -- 22.83432 22.88482 22.94711 23.08468 23.55256 + Alpha virt. eigenvalues -- 23.73278 32.24573 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.111115 0.912613 -0.030148 -0.001629 0.000609 0.000811 + 2 C 0.912613 5.352900 0.122847 0.013841 -0.001341 0.006042 + 3 C -0.030148 0.122847 5.011261 0.264407 -0.040578 -0.068247 + 4 C -0.001629 0.013841 0.264407 4.884803 0.381669 -0.060257 + 5 C 0.000609 -0.001341 -0.040578 0.381669 4.949547 0.281617 + 6 C 0.000811 0.006042 -0.068247 -0.060257 0.281617 5.227474 + 7 C -0.000212 0.002554 0.005364 -0.000034 -0.071956 0.308872 + 8 C 0.000076 -0.000182 0.000261 0.000950 0.010054 0.075578 + 9 C -0.000250 0.000571 0.004764 -0.000763 -0.004801 -0.130843 + 10 Br 0.000001 0.000109 -0.001263 0.000033 -0.000002 -0.002197 + 11 C 0.001776 0.004779 -0.085396 0.007523 0.018186 0.045879 + 12 C -0.002880 -0.020059 0.271951 -0.040920 -0.085054 0.422017 + 13 H -0.000244 -0.058543 0.440910 -0.032409 0.007994 -0.000311 + 14 H 0.000696 -0.005574 -0.038524 0.436666 -0.038985 0.009780 + 15 H -0.000120 0.003892 -0.033412 0.411329 -0.031573 -0.002133 + 16 H 0.000048 0.002442 -0.003443 -0.019511 0.379803 -0.017264 + 17 H 0.000000 -0.000340 0.009077 -0.035611 0.427262 -0.045763 + 18 H -0.000001 -0.000040 -0.000114 -0.000226 -0.005261 -0.062777 + 19 H 0.000000 -0.000008 0.000134 0.000004 0.000053 0.015938 + 20 H 0.000273 -0.001088 0.000400 0.000195 -0.000068 0.015983 + 7 8 9 10 11 12 + 1 N -0.000212 0.000076 -0.000250 0.000001 0.001776 -0.002880 + 2 C 0.002554 -0.000182 0.000571 0.000109 0.004779 -0.020059 + 3 C 0.005364 0.000261 0.004764 -0.001263 -0.085396 0.271951 + 4 C -0.000034 0.000950 -0.000763 0.000033 0.007523 -0.040920 + 5 C -0.071956 0.010054 -0.004801 -0.000002 0.018186 -0.085054 + 6 C 0.308872 0.075578 -0.130843 -0.002197 0.045879 0.422017 + 7 C 5.218115 0.308867 0.116929 0.019413 -0.117609 0.035906 + 8 C 0.308867 5.139299 0.329277 -0.084753 0.067240 -0.126261 + 9 C 0.116929 0.329277 4.921369 0.362240 0.299298 0.090016 + 10 Br 0.019413 -0.084753 0.362240 34.835855 -0.078415 0.016819 + 11 C -0.117609 0.067240 0.299298 -0.078415 5.424568 0.245399 + 12 C 0.035906 -0.126261 0.090016 0.016819 0.245399 5.180312 + 13 H -0.001500 0.000407 -0.000102 0.000013 0.001742 -0.040794 + 14 H -0.000290 -0.000001 0.000028 -0.000000 -0.000589 0.006586 + 15 H 0.001596 -0.000180 -0.000027 0.000000 0.000611 0.003565 + 16 H 0.005800 -0.000534 0.000200 -0.000003 0.000125 -0.009514 + 17 H -0.000291 0.000078 0.000214 -0.000001 -0.000812 0.006303 + 18 H 0.452416 -0.057998 0.010580 -0.000259 -0.003653 0.016815 + 19 H -0.068085 0.459021 -0.069742 -0.004357 0.018234 -0.005406 + 20 H -0.006603 0.016799 -0.063864 -0.003689 0.447030 -0.057795 + 13 14 15 16 17 18 + 1 N -0.000244 0.000696 -0.000120 0.000048 0.000000 -0.000001 + 2 C -0.058543 -0.005574 0.003892 0.002442 -0.000340 -0.000040 + 3 C 0.440910 -0.038524 -0.033412 -0.003443 0.009077 -0.000114 + 4 C -0.032409 0.436666 0.411329 -0.019511 -0.035611 -0.000226 + 5 C 0.007994 -0.038985 -0.031573 0.379803 0.427262 -0.005261 + 6 C -0.000311 0.009780 -0.002133 -0.017264 -0.045763 -0.062777 + 7 C -0.001500 -0.000290 0.001596 0.005800 -0.000291 0.452416 + 8 C 0.000407 -0.000001 -0.000180 -0.000534 0.000078 -0.057998 + 9 C -0.000102 0.000028 -0.000027 0.000200 0.000214 0.010580 + 10 Br 0.000013 -0.000000 0.000000 -0.000003 -0.000001 -0.000259 + 11 C 0.001742 -0.000589 0.000611 0.000125 -0.000812 -0.003653 + 12 C -0.040794 0.006586 0.003565 -0.009514 0.006303 0.016815 + 13 H 0.557288 0.000951 -0.009682 -0.000375 0.000081 0.000006 + 14 H 0.000951 0.514946 -0.020517 -0.005677 0.000225 -0.000004 + 15 H -0.009682 -0.020517 0.564416 0.005548 -0.009202 0.000014 + 16 H -0.000375 -0.005677 0.005548 0.563221 -0.028139 0.000512 + 17 H 0.000081 0.000225 -0.009202 -0.028139 0.553384 0.001367 + 18 H 0.000006 -0.000004 0.000014 0.000512 0.001367 0.534488 + 19 H -0.000000 0.000000 -0.000001 -0.000002 -0.000017 -0.006919 + 20 H 0.001019 -0.000009 -0.000047 0.000013 0.000008 0.000022 + 19 20 + 1 N 0.000000 0.000273 + 2 C -0.000008 -0.001088 + 3 C 0.000134 0.000400 + 4 C 0.000004 0.000195 + 5 C 0.000053 -0.000068 + 6 C 0.015938 0.015983 + 7 C -0.068085 -0.006603 + 8 C 0.459021 0.016799 + 9 C -0.069742 -0.063864 + 10 Br -0.004357 -0.003689 + 11 C 0.018234 0.447030 + 12 C -0.005406 -0.057795 + 13 H -0.000000 0.001019 + 14 H 0.000000 -0.000009 + 15 H -0.000001 -0.000047 + 16 H -0.000002 0.000013 + 17 H -0.000017 0.000008 + 18 H -0.006919 0.000022 + 19 H 0.520472 0.000123 + 20 H 0.000123 0.511142 + Mulliken charges: + 1 + 1 N 0.007468 + 2 C -0.335416 + 3 C 0.169749 + 4 C -0.210061 + 5 C -0.177173 + 6 C -0.020197 + 7 C -0.209250 + 8 C -0.137998 + 9 C 0.134904 + 10 Br -0.059544 + 11 C -0.295915 + 12 C 0.092994 + 13 H 0.133550 + 14 H 0.140295 + 15 H 0.115923 + 16 H 0.126750 + 17 H 0.122176 + 18 H 0.121031 + 19 H 0.140558 + 20 H 0.140156 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N 0.007468 + 2 C -0.335416 + 3 C 0.303299 + 4 C 0.046156 + 5 C 0.071752 + 6 C -0.020197 + 7 C -0.088219 + 8 C 0.002561 + 9 C 0.134904 + 10 Br -0.059544 + 11 C -0.155759 + 12 C 0.092994 + Electronic spatial extent (au): = 3288.6218 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.7290 Y= 3.6673 Z= 2.4764 Tot= 4.4847 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -84.6421 YY= -84.1896 ZZ= -84.1282 + XY= -10.2664 XZ= -8.9648 YZ= -8.5441 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3221 YY= 0.1304 ZZ= 0.1918 + XY= -10.2664 XZ= -8.9648 YZ= -8.5441 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 100.7603 YYY= 24.0949 ZZZ= 10.7025 XYY= 58.0424 + XXY= 34.3041 XXZ= 25.4887 XZZ= 34.1774 YZZ= 1.6914 + YYZ= 12.1670 XYZ= 16.7390 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2847.4167 YYYY= -898.7326 ZZZZ= -246.2159 XXXY= -182.1058 + XXXZ= -78.8637 YYYX= -132.9899 YYYZ= -60.0507 ZZZX= -18.2180 + ZZZY= -15.3997 XXYY= -698.2821 XXZZ= -537.9308 YYZZ= -201.4904 + XXYZ= -62.6630 YYXZ= -50.5207 ZZXY= -37.1844 + N-N= 8.739251535489D+02 E-N=-8.922598716291D+03 KE= 3.009118375062D+03 + There are a total of 460254 grid points. + ElSum from density= 109.9999611320 + ElSum from atomic densities= 109.9998894915 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 N 0.000000 3.614139 3.614139 0.031036 0.065848 0.068782 + 2 C 0.000000 2.965607 2.965607 0.058622 0.135769 0.157272 + 3 C 0.000000 2.994712 2.994712 -0.012066 -0.026080 -0.004866 + 4 C 0.000000 3.019047 3.019047 -0.009354 0.000070 -0.003843 + 5 C 0.000000 3.023889 3.023889 -0.010984 0.010108 0.002346 + 6 C 0.000000 2.999714 2.999714 -0.055894 0.042198 -0.019025 + 7 C 0.000000 3.017555 3.017555 -0.017205 0.058796 -0.027011 + 8 C 0.000000 3.021129 3.021129 0.026375 0.044240 -0.021723 + 9 C 0.000000 2.997855 2.997855 0.050385 -0.020490 -0.001338 + 10 Br 0.000000 17.518914 17.518914 -0.049076 0.015038 -0.009392 + 11 C 0.000000 3.021454 3.021454 -0.013217 -0.058168 0.014421 + 12 C 0.000000 3.000202 3.000202 -0.043120 -0.055909 0.021846 + 13 H 0.000000 0.469366 0.469366 0.008282 -0.079606 0.142232 + 14 H 0.000000 0.477613 0.477613 -0.147252 -0.031495 -0.029312 + 15 H 0.000000 0.478954 0.478954 -0.000967 0.050027 0.143614 + 16 H 0.000000 0.477957 0.477957 -0.060322 -0.008850 -0.138332 + 17 H 0.000000 0.478441 0.478441 -0.035487 0.139166 0.049285 + 18 H 0.000000 0.474568 0.474568 -0.023616 0.149902 -0.054233 + 19 H 0.000000 0.475101 0.475101 0.109026 0.107419 -0.050135 + 20 H 0.000000 0.473765 0.473765 0.010032 -0.151466 0.052157 + Tot 0.000000 54.999981 54.999981 -0.184802 0.386518 0.292745 + + Dip from Atomic Chgs -0.102078 1.056341 0.681512 + Total Dipole -0.286879 1.442859 0.974257 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 N -0.228278 0.000000 0.031036 0.065848 0.068782 -0.354819 + 2 C 0.068787 0.000000 0.058622 0.135769 0.157272 0.183404 + 3 C 0.010577 0.000000 -0.012066 -0.026080 -0.004866 -0.041537 + 4 C -0.038094 0.000000 -0.009354 0.000070 -0.003843 -0.142831 + 5 C -0.047777 0.000000 -0.010984 0.010108 0.002346 -0.149894 + 6 C 0.000571 0.000000 -0.055894 0.042198 -0.019025 -0.010994 + 7 C -0.035110 0.000000 -0.017205 0.058796 -0.027011 -0.088253 + 8 C -0.042258 0.000000 0.026375 0.044240 -0.021723 -0.096174 + 9 C 0.004290 0.000000 0.050385 -0.020490 -0.001338 -0.017086 + 10 Br -0.037828 0.000000 -0.049076 0.015038 -0.009392 -0.022820 + 11 C -0.042908 0.000000 -0.013217 -0.058168 0.014421 -0.093755 + 12 C -0.000404 0.000000 -0.043120 -0.055909 0.021846 -0.008412 + 13 H 0.061268 0.000000 0.008282 -0.079606 0.142232 0.121405 + 14 H 0.044775 0.000000 -0.147252 -0.031495 -0.029312 0.100818 + 15 H 0.042091 0.000000 -0.000967 0.050027 0.143614 0.098108 + 16 H 0.044086 0.000000 -0.060322 -0.008850 -0.138332 0.099869 + 17 H 0.043118 0.000000 -0.035487 0.139166 0.049285 0.098228 + 18 H 0.050864 0.000000 -0.023616 0.149902 -0.054233 0.107429 + 19 H 0.049797 0.000000 0.109026 0.107419 -0.050135 0.107055 + 20 H 0.052471 0.000000 0.010032 -0.151466 0.052157 0.110299 + Tot 0.000039 0.000000 -0.184802 0.386518 0.292745 0.000039 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 N -0.228278 -0.354819 + 2 C 0.068787 0.183404 + 3 C 0.071845 0.079868 + 4 C 0.048772 0.056095 + 5 C 0.039427 0.048203 + 6 C 0.000571 -0.010994 + 7 C 0.015754 0.019176 + 8 C 0.007539 0.010881 + 9 C 0.004290 -0.017086 + 10 Br -0.037828 -0.022820 + 11 C 0.009563 0.016544 + 12 C -0.000404 -0.008412 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.725937915660E-02 + EQQ+QD+DD= 0.725937915660E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 169 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 169 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 169 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 307 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 307 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 307 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 507 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 95703 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 95703 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 95703 length 95703 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 95703 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 190969 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 287109 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 437 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 190969 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 95703 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 95703 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 95703 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 95703 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2185153 + + Job title: arbr41_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 N 1 s Cor( 1s) 1.99999 -14.43294 + 2 N 1 s Val( 2s) 1.58517 -0.42724 + 3 N 1 s Ryd( 3s) 0.00427 1.80503 + 4 N 1 s Ryd( 4s) 0.00003 2.32747 + 5 N 1 s Ryd( 5s) 0.00000 30.67990 + 6 N 1 px Val( 2p) 1.13211 -0.15784 + 7 N 1 px Ryd( 3p) 0.00045 0.74561 + 8 N 1 px Ryd( 4p) 0.00002 2.73559 + 9 N 1 py Val( 2p) 1.27014 -0.16682 + 10 N 1 py Ryd( 3p) 0.00095 0.72600 + 11 N 1 py Ryd( 4p) 0.00006 3.56532 + 12 N 1 pz Val( 2p) 1.30716 -0.16854 + 13 N 1 pz Ryd( 3p) 0.00111 0.72033 + 14 N 1 pz Ryd( 4p) 0.00007 3.72734 + 15 N 1 dxy Ryd( 3d) 0.00284 1.59969 + 16 N 1 dxy Ryd( 4d) 0.00000 4.77765 + 17 N 1 dxz Ryd( 3d) 0.00345 1.65522 + 18 N 1 dxz Ryd( 4d) 0.00000 4.83992 + 19 N 1 dyz Ryd( 3d) 0.00745 2.08172 + 20 N 1 dyz Ryd( 4d) 0.00000 5.04023 + 21 N 1 dx2y2 Ryd( 3d) 0.00276 1.58774 + 22 N 1 dx2y2 Ryd( 4d) 0.00000 4.78587 + 23 N 1 dz2 Ryd( 3d) 0.00429 1.71473 + 24 N 1 dz2 Ryd( 4d) 0.00000 4.99437 + 25 N 1 f(0) Ryd( 4f) 0.00010 4.65727 + 26 N 1 f(c1) Ryd( 4f) 0.00006 4.55732 + 27 N 1 f(s1) Ryd( 4f) 0.00017 4.97052 + 28 N 1 f(c2) Ryd( 4f) 0.00014 4.68468 + 29 N 1 f(s2) Ryd( 4f) 0.00014 4.72170 + 30 N 1 f(c3) Ryd( 4f) 0.00005 4.43936 + 31 N 1 f(s3) Ryd( 4f) 0.00005 4.40431 + + 32 C 2 s Cor( 1s) 1.99998 -10.32418 + 33 C 2 s Val( 2s) 0.88019 -0.08373 + 34 C 2 s Ryd( 3s) 0.01067 1.65141 + 35 C 2 s Ryd( 4s) 0.00011 1.97762 + 36 C 2 s Ryd( 5s) 0.00001 18.15108 + 37 C 2 px Val( 2p) 0.91804 -0.07576 + 38 C 2 px Ryd( 3p) 0.00238 0.88522 + 39 C 2 px Ryd( 4p) 0.00012 1.34063 + 40 C 2 py Val( 2p) 0.93828 -0.00169 + 41 C 2 py Ryd( 3p) 0.00678 0.99659 + 42 C 2 py Ryd( 4p) 0.00022 1.85075 + 43 C 2 pz Val( 2p) 0.94113 0.02278 + 44 C 2 pz Ryd( 3p) 0.00815 0.95157 + 45 C 2 pz Ryd( 4p) 0.00025 1.85485 + 46 C 2 dxy Ryd( 4d) 0.00042 3.32987 + 47 C 2 dxy Ryd( 3d) 0.00009 1.95497 + 48 C 2 dxz Ryd( 4d) 0.00044 3.32616 + 49 C 2 dxz Ryd( 3d) 0.00007 1.97146 + 50 C 2 dyz Ryd( 4d) 0.00064 3.68751 + 51 C 2 dyz Ryd( 3d) 0.00020 2.95474 + 52 C 2 dx2y2 Ryd( 4d) 0.00037 3.29830 + 53 C 2 dx2y2 Ryd( 3d) 0.00013 1.89035 + 54 C 2 dz2 Ryd( 4d) 0.00069 3.49787 + 55 C 2 dz2 Ryd( 3d) 0.00005 2.18392 + 56 C 2 f(0) Ryd( 4f) 0.00039 3.35448 + 57 C 2 f(c1) Ryd( 4f) 0.00028 3.21105 + 58 C 2 f(s1) Ryd( 4f) 0.00095 3.54606 + 59 C 2 f(c2) Ryd( 4f) 0.00072 3.34798 + 60 C 2 f(s2) Ryd( 4f) 0.00075 3.38182 + 61 C 2 f(c3) Ryd( 4f) 0.00023 3.13106 + 62 C 2 f(s3) Ryd( 4f) 0.00020 3.12592 + + 63 C 3 s Cor( 1s) 1.99999 -10.35255 + 64 C 3 s Val( 2s) 1.01331 -0.21058 + 65 C 3 s Ryd( 3s) 0.00069 1.57565 + 66 C 3 s Ryd( 4s) 0.00024 5.25038 + 67 C 3 s Ryd( 5s) 0.00000 16.61166 + 68 C 3 px Val( 2p) 1.06311 -0.12408 + 69 C 3 px Ryd( 3p) 0.00105 0.80261 + 70 C 3 px Ryd( 4p) 0.00034 1.67766 + 71 C 3 py Val( 2p) 1.09756 -0.12706 + 72 C 3 py Ryd( 3p) 0.00173 0.86966 + 73 C 3 py Ryd( 4p) 0.00058 1.77225 + 74 C 3 pz Val( 2p) 1.15349 -0.14700 + 75 C 3 pz Ryd( 3p) 0.00183 0.95849 + 76 C 3 pz Ryd( 4p) 0.00061 1.83344 + 77 C 3 dxy Ryd( 3d) 0.00078 2.49689 + 78 C 3 dxy Ryd( 4d) 0.00018 4.07086 + 79 C 3 dxz Ryd( 3d) 0.00063 1.97296 + 80 C 3 dxz Ryd( 4d) 0.00017 3.44076 + 81 C 3 dyz Ryd( 3d) 0.00159 2.29749 + 82 C 3 dyz Ryd( 4d) 0.00017 4.04360 + 83 C 3 dx2y2 Ryd( 3d) 0.00043 2.14935 + 84 C 3 dx2y2 Ryd( 4d) 0.00033 3.66607 + 85 C 3 dz2 Ryd( 3d) 0.00097 2.32305 + 86 C 3 dz2 Ryd( 4d) 0.00014 3.69667 + 87 C 3 f(0) Ryd( 4f) 0.00005 3.60295 + 88 C 3 f(c1) Ryd( 4f) 0.00001 3.56635 + 89 C 3 f(s1) Ryd( 4f) 0.00032 4.03596 + 90 C 3 f(c2) Ryd( 4f) 0.00004 3.67688 + 91 C 3 f(s2) Ryd( 4f) 0.00011 3.77711 + 92 C 3 f(c3) Ryd( 4f) 0.00011 3.83546 + 93 C 3 f(s3) Ryd( 4f) 0.00015 3.72822 + + 94 C 4 s Cor( 1s) 1.99999 -10.31584 + 95 C 4 s Val( 2s) 1.05867 -0.23930 + 96 C 4 s Ryd( 3s) 0.00042 1.33563 + 97 C 4 s Ryd( 4s) 0.00004 4.30073 + 98 C 4 s Ryd( 5s) 0.00000 19.59696 + 99 C 4 px Val( 2p) 1.13916 -0.12459 + 100 C 4 px Ryd( 3p) 0.00151 1.05790 + 101 C 4 px Ryd( 4p) 0.00026 1.61689 + 102 C 4 py Val( 2p) 0.99767 -0.09702 + 103 C 4 py Ryd( 3p) 0.00087 0.98976 + 104 C 4 py Ryd( 4p) 0.00006 1.53008 + 105 C 4 pz Val( 2p) 1.15747 -0.13140 + 106 C 4 pz Ryd( 3p) 0.00096 1.01599 + 107 C 4 pz Ryd( 4p) 0.00009 1.55800 + 108 C 4 dxy Ryd( 3d) 0.00100 2.38225 + 109 C 4 dxy Ryd( 4d) 0.00013 3.60458 + 110 C 4 dxz Ryd( 3d) 0.00089 1.93723 + 111 C 4 dxz Ryd( 4d) 0.00025 3.16719 + 112 C 4 dyz Ryd( 3d) 0.00083 2.03058 + 113 C 4 dyz Ryd( 4d) 0.00011 3.45916 + 114 C 4 dx2y2 Ryd( 3d) 0.00046 1.91402 + 115 C 4 dx2y2 Ryd( 4d) 0.00022 3.40702 + 116 C 4 dz2 Ryd( 3d) 0.00109 2.02137 + 117 C 4 dz2 Ryd( 4d) 0.00014 3.49129 + 118 C 4 f(0) Ryd( 4f) 0.00019 3.65256 + 119 C 4 f(c1) Ryd( 4f) 0.00003 3.43976 + 120 C 4 f(s1) Ryd( 4f) 0.00022 3.66692 + 121 C 4 f(c2) Ryd( 4f) 0.00002 3.50902 + 122 C 4 f(s2) Ryd( 4f) 0.00005 3.52479 + 123 C 4 f(c3) Ryd( 4f) 0.00021 3.64005 + 124 C 4 f(s3) Ryd( 4f) 0.00008 3.70205 + + 125 C 5 s Cor( 1s) 1.99999 -10.30889 + 126 C 5 s Val( 2s) 1.05158 -0.22163 + 127 C 5 s Ryd( 3s) 0.00053 1.54793 + 128 C 5 s Ryd( 4s) 0.00003 3.58414 + 129 C 5 s Ryd( 5s) 0.00000 19.64977 + 130 C 5 px Val( 2p) 1.04722 -0.09603 + 131 C 5 px Ryd( 3p) 0.00074 0.94619 + 132 C 5 px Ryd( 4p) 0.00019 1.44321 + 133 C 5 py Val( 2p) 1.15380 -0.12292 + 134 C 5 py Ryd( 3p) 0.00203 1.04842 + 135 C 5 py Ryd( 4p) 0.00020 1.52656 + 136 C 5 pz Val( 2p) 1.16236 -0.12726 + 137 C 5 pz Ryd( 3p) 0.00084 0.97753 + 138 C 5 pz Ryd( 4p) 0.00010 1.44634 + 139 C 5 dxy Ryd( 3d) 0.00033 2.03443 + 140 C 5 dxy Ryd( 4d) 0.00025 3.42357 + 141 C 5 dxz Ryd( 3d) 0.00048 1.79189 + 142 C 5 dxz Ryd( 4d) 0.00012 3.23908 + 143 C 5 dyz Ryd( 3d) 0.00141 2.14317 + 144 C 5 dyz Ryd( 4d) 0.00010 3.41913 + 145 C 5 dx2y2 Ryd( 3d) 0.00118 2.32983 + 146 C 5 dx2y2 Ryd( 4d) 0.00013 3.84098 + 147 C 5 dz2 Ryd( 3d) 0.00107 2.00706 + 148 C 5 dz2 Ryd( 4d) 0.00013 3.51512 + 149 C 5 f(0) Ryd( 4f) 0.00015 3.64096 + 150 C 5 f(c1) Ryd( 4f) 0.00018 3.70690 + 151 C 5 f(s1) Ryd( 4f) 0.00006 3.44638 + 152 C 5 f(c2) Ryd( 4f) 0.00012 3.65738 + 153 C 5 f(s2) Ryd( 4f) 0.00003 3.47828 + 154 C 5 f(c3) Ryd( 4f) 0.00019 3.67597 + 155 C 5 f(s3) Ryd( 4f) 0.00009 3.77845 + + 156 C 6 s Cor( 1s) 1.99999 -10.31404 + 157 C 6 s Val( 2s) 0.91385 -0.10729 + 158 C 6 s Ryd( 3s) 0.00113 1.58922 + 159 C 6 s Ryd( 4s) 0.00009 1.66375 + 160 C 6 s Ryd( 5s) 0.00000 20.30502 + 161 C 6 px Val( 2p) 1.03725 -0.03053 + 162 C 6 px Ryd( 3p) 0.00350 1.46487 + 163 C 6 px Ryd( 4p) 0.00017 2.07414 + 164 C 6 py Val( 2p) 1.05054 -0.04632 + 165 C 6 py Ryd( 3p) 0.00229 1.13776 + 166 C 6 py Ryd( 4p) 0.00018 2.02010 + 167 C 6 pz Val( 2p) 0.99308 -0.10943 + 168 C 6 pz Ryd( 3p) 0.00177 0.85043 + 169 C 6 pz Ryd( 4p) 0.00013 1.50272 + 170 C 6 dxy Ryd( 3d) 0.00068 2.98012 + 171 C 6 dxy Ryd( 4d) 0.00047 4.02159 + 172 C 6 dxz Ryd( 3d) 0.00039 2.18035 + 173 C 6 dxz Ryd( 4d) 0.00022 3.31180 + 174 C 6 dyz Ryd( 3d) 0.00061 2.38377 + 175 C 6 dyz Ryd( 4d) 0.00015 3.40476 + 176 C 6 dx2y2 Ryd( 3d) 0.00099 2.95382 + 177 C 6 dx2y2 Ryd( 4d) 0.00050 4.15278 + 178 C 6 dz2 Ryd( 3d) 0.00081 2.82522 + 179 C 6 dz2 Ryd( 4d) 0.00011 3.44688 + 180 C 6 f(0) Ryd( 4f) 0.00041 3.41128 + 181 C 6 f(c1) Ryd( 4f) 0.00042 3.38123 + 182 C 6 f(s1) Ryd( 4f) 0.00038 3.36905 + 183 C 6 f(c2) Ryd( 4f) 0.00021 3.53383 + 184 C 6 f(s2) Ryd( 4f) 0.00023 3.47691 + 185 C 6 f(c3) Ryd( 4f) 0.00031 3.82587 + 186 C 6 f(s3) Ryd( 4f) 0.00036 3.84728 + + 187 C 7 s Cor( 1s) 1.99999 -10.31062 + 188 C 7 s Val( 2s) 0.96555 -0.13599 + 189 C 7 s Ryd( 3s) 0.00086 1.67475 + 190 C 7 s Ryd( 4s) 0.00003 1.82245 + 191 C 7 s Ryd( 5s) 0.00000 20.45341 + 192 C 7 px Val( 2p) 1.04386 -0.03517 + 193 C 7 px Ryd( 3p) 0.00286 1.13488 + 194 C 7 px Ryd( 4p) 0.00011 1.80513 + 195 C 7 py Val( 2p) 1.14984 -0.08120 + 196 C 7 py Ryd( 3p) 0.00367 1.23095 + 197 C 7 py Ryd( 4p) 0.00012 1.95727 + 198 C 7 pz Val( 2p) 1.01098 -0.12111 + 199 C 7 pz Ryd( 3p) 0.00135 0.85304 + 200 C 7 pz Ryd( 4p) 0.00019 1.34621 + 201 C 7 dxy Ryd( 3d) 0.00148 2.60493 + 202 C 7 dxy Ryd( 4d) 0.00020 3.65572 + 203 C 7 dxz Ryd( 3d) 0.00040 2.05092 + 204 C 7 dxz Ryd( 4d) 0.00012 3.07581 + 205 C 7 dyz Ryd( 3d) 0.00057 2.04657 + 206 C 7 dyz Ryd( 4d) 0.00009 3.03322 + 207 C 7 dx2y2 Ryd( 3d) 0.00058 2.61794 + 208 C 7 dx2y2 Ryd( 4d) 0.00041 3.84932 + 209 C 7 dz2 Ryd( 3d) 0.00081 2.10876 + 210 C 7 dz2 Ryd( 4d) 0.00002 3.22616 + 211 C 7 f(0) Ryd( 4f) 0.00042 3.39679 + 212 C 7 f(c1) Ryd( 4f) 0.00028 3.48865 + 213 C 7 f(s1) Ryd( 4f) 0.00031 3.26489 + 214 C 7 f(c2) Ryd( 4f) 0.00021 3.52835 + 215 C 7 f(s2) Ryd( 4f) 0.00011 3.45874 + 216 C 7 f(c3) Ryd( 4f) 0.00018 3.81690 + 217 C 7 f(s3) Ryd( 4f) 0.00039 3.90962 + + 218 C 8 s Cor( 1s) 1.99999 -10.31213 + 219 C 8 s Val( 2s) 0.97850 -0.15085 + 220 C 8 s Ryd( 3s) 0.00089 1.48319 + 221 C 8 s Ryd( 4s) 0.00007 2.09297 + 222 C 8 s Ryd( 5s) 0.00000 21.24076 + 223 C 8 px Val( 2p) 1.12736 -0.06638 + 224 C 8 px Ryd( 3p) 0.00488 1.18636 + 225 C 8 px Ryd( 4p) 0.00023 1.94901 + 226 C 8 py Val( 2p) 1.08875 -0.07478 + 227 C 8 py Ryd( 3p) 0.00275 1.00515 + 228 C 8 py Ryd( 4p) 0.00014 1.89070 + 229 C 8 pz Val( 2p) 1.00948 -0.12432 + 230 C 8 pz Ryd( 3p) 0.00150 0.76536 + 231 C 8 pz Ryd( 4p) 0.00017 1.39555 + 232 C 8 dxy Ryd( 3d) 0.00080 2.33508 + 233 C 8 dxy Ryd( 4d) 0.00035 3.76233 + 234 C 8 dxz Ryd( 3d) 0.00043 1.76900 + 235 C 8 dxz Ryd( 4d) 0.00013 3.01545 + 236 C 8 dyz Ryd( 3d) 0.00079 1.87259 + 237 C 8 dyz Ryd( 4d) 0.00007 3.18058 + 238 C 8 dx2y2 Ryd( 3d) 0.00196 2.32360 + 239 C 8 dx2y2 Ryd( 4d) 0.00015 3.63849 + 240 C 8 dz2 Ryd( 3d) 0.00092 1.93288 + 241 C 8 dz2 Ryd( 4d) 0.00004 3.26571 + 242 C 8 f(0) Ryd( 4f) 0.00046 3.33252 + 243 C 8 f(c1) Ryd( 4f) 0.00032 3.36782 + 244 C 8 f(s1) Ryd( 4f) 0.00038 3.31165 + 245 C 8 f(c2) Ryd( 4f) 0.00017 3.40341 + 246 C 8 f(s2) Ryd( 4f) 0.00022 3.44930 + 247 C 8 f(c3) Ryd( 4f) 0.00019 3.69224 + 248 C 8 f(s3) Ryd( 4f) 0.00047 3.87241 + + 249 C 9 s Cor( 1s) 1.99999 -10.35734 + 250 C 9 s Val( 2s) 0.97709 -0.20322 + 251 C 9 s Ryd( 3s) 0.00094 2.27274 + 252 C 9 s Ryd( 4s) 0.00038 2.28705 + 253 C 9 s Ryd( 5s) 0.00000 16.64194 + 254 C 9 px Val( 2p) 0.95881 -0.10855 + 255 C 9 px Ryd( 3p) 0.00493 1.37199 + 256 C 9 px Ryd( 4p) 0.00091 2.16629 + 257 C 9 py Val( 2p) 1.05004 -0.07510 + 258 C 9 py Ryd( 3p) 0.00442 1.16997 + 259 C 9 py Ryd( 4p) 0.00026 1.96885 + 260 C 9 pz Val( 2p) 1.06870 -0.14895 + 261 C 9 pz Ryd( 3p) 0.00176 0.94034 + 262 C 9 pz Ryd( 4p) 0.00039 1.31628 + 263 C 9 dxy Ryd( 3d) 0.00178 2.13866 + 264 C 9 dxy Ryd( 4d) 0.00034 3.95161 + 265 C 9 dxz Ryd( 3d) 0.00144 1.49320 + 266 C 9 dxz Ryd( 4d) 0.00019 3.35663 + 267 C 9 dyz Ryd( 3d) 0.00065 1.91402 + 268 C 9 dyz Ryd( 4d) 0.00017 3.57548 + 269 C 9 dx2y2 Ryd( 3d) 0.00191 2.17892 + 270 C 9 dx2y2 Ryd( 4d) 0.00033 3.96276 + 271 C 9 dz2 Ryd( 3d) 0.00172 1.91876 + 272 C 9 dz2 Ryd( 4d) 0.00013 3.50199 + 273 C 9 f(0) Ryd( 4f) 0.00054 3.28123 + 274 C 9 f(c1) Ryd( 4f) 0.00047 3.22640 + 275 C 9 f(s1) Ryd( 4f) 0.00046 3.37314 + 276 C 9 f(c2) Ryd( 4f) 0.00024 3.38931 + 277 C 9 f(s2) Ryd( 4f) 0.00019 3.41739 + 278 C 9 f(c3) Ryd( 4f) 0.00025 3.67331 + 279 C 9 f(s3) Ryd( 4f) 0.00059 3.70771 + + 280 Br 10 s Cor( 1s) 2.00000 -468.48111 + 281 Br 10 s Cor( 2s) 2.00000 -71.63483 + 282 Br 10 s Cor( 3s) 1.99999 -14.52618 + 283 Br 10 s Val( 4s) 1.85984 -0.77224 + 284 Br 10 s Ryd( 5s) 0.00120 1.22461 + 285 Br 10 s Ryd( 6s) 0.00000 7.51159 + 286 Br 10 px Cor( 2p) 2.00000 -42.05191 + 287 Br 10 px Cor( 3p) 2.00000 -21.06650 + 288 Br 10 px Val( 4p) 1.25563 -0.26965 + 289 Br 10 px Ryd( 5p) 0.00216 0.60454 + 290 Br 10 px Ryd( 6p) 0.00003 1.67430 + 291 Br 10 py Cor( 2p) 2.00000 -42.04637 + 292 Br 10 py Cor( 3p) 2.00000 -21.06046 + 293 Br 10 py Val( 4p) 1.86782 -0.35876 + 294 Br 10 py Ryd( 5p) 0.00103 0.57913 + 295 Br 10 py Ryd( 6p) 0.00001 1.58459 + 296 Br 10 pz Cor( 2p) 2.00000 -42.04561 + 297 Br 10 pz Cor( 3p) 2.00000 -21.05962 + 298 Br 10 pz Val( 4p) 1.94369 -0.37110 + 299 Br 10 pz Ryd( 5p) 0.00126 0.54966 + 300 Br 10 pz Ryd( 6p) 0.00003 1.54113 + 301 Br 10 dxy Cor( 3d) 1.99999 -2.74643 + 302 Br 10 dxy Ryd( 4d) 0.00143 1.38053 + 303 Br 10 dxy Ryd( 5d) 0.00003 1.46463 + 304 Br 10 dxy Ryd( 6d) 0.00000 4.45497 + 305 Br 10 dxz Cor( 3d) 1.99999 -2.74533 + 306 Br 10 dxz Ryd( 4d) 0.00189 0.89446 + 307 Br 10 dxz Ryd( 5d) 0.00002 1.36943 + 308 Br 10 dxz Ryd( 6d) 0.00000 4.20842 + 309 Br 10 dyz Cor( 3d) 2.00000 -2.73820 + 310 Br 10 dyz Ryd( 4d) 0.00033 0.72320 + 311 Br 10 dyz Ryd( 5d) 0.00003 1.27147 + 312 Br 10 dyz Ryd( 6d) 0.00000 4.10821 + 313 Br 10 dx2y2 Cor( 3d) 1.99999 -2.74646 + 314 Br 10 dx2y2 Ryd( 5d) 0.00151 1.46214 + 315 Br 10 dx2y2 Ryd( 4d) 0.00003 1.45310 + 316 Br 10 dx2y2 Ryd( 6d) 0.00001 4.47707 + 317 Br 10 dz2 Cor( 3d) 1.99999 -2.74034 + 318 Br 10 dz2 Ryd( 4d) 0.00062 1.06260 + 319 Br 10 dz2 Ryd( 5d) 0.00003 1.31908 + 320 Br 10 dz2 Ryd( 6d) 0.00000 4.28518 + 321 Br 10 f(0) Ryd( 4f) 0.00007 1.80737 + 322 Br 10 f(c1) Ryd( 4f) 0.00006 2.01239 + 323 Br 10 f(s1) Ryd( 4f) 0.00002 1.70136 + 324 Br 10 f(c2) Ryd( 4f) 0.00007 1.86950 + 325 Br 10 f(s2) Ryd( 4f) 0.00005 1.86341 + 326 Br 10 f(c3) Ryd( 4f) 0.00012 2.21708 + 327 Br 10 f(s3) Ryd( 4f) 0.00012 2.17919 + + 328 C 11 s Cor( 1s) 1.99999 -10.31461 + 329 C 11 s Val( 2s) 0.96775 -0.13791 + 330 C 11 s Ryd( 3s) 0.00105 1.54653 + 331 C 11 s Ryd( 4s) 0.00012 2.08706 + 332 C 11 s Ryd( 5s) 0.00000 21.04662 + 333 C 11 px Val( 2p) 1.05553 -0.04991 + 334 C 11 px Ryd( 3p) 0.00392 1.04991 + 335 C 11 px Ryd( 4p) 0.00031 1.87965 + 336 C 11 py Val( 2p) 1.16761 -0.09689 + 337 C 11 py Ryd( 3p) 0.00364 1.17892 + 338 C 11 py Ryd( 4p) 0.00019 1.89942 + 339 C 11 pz Val( 2p) 1.01055 -0.12639 + 340 C 11 pz Ryd( 3p) 0.00145 0.78286 + 341 C 11 pz Ryd( 4p) 0.00016 1.41417 + 342 C 11 dxy Ryd( 3d) 0.00193 2.34533 + 343 C 11 dxy Ryd( 4d) 0.00015 3.79760 + 344 C 11 dxz Ryd( 3d) 0.00039 1.83485 + 345 C 11 dxz Ryd( 4d) 0.00018 3.22065 + 346 C 11 dyz Ryd( 3d) 0.00089 1.80056 + 347 C 11 dyz Ryd( 4d) 0.00006 3.15268 + 348 C 11 dx2y2 Ryd( 3d) 0.00096 2.38190 + 349 C 11 dx2y2 Ryd( 4d) 0.00041 3.87274 + 350 C 11 dz2 Ryd( 3d) 0.00102 1.90612 + 351 C 11 dz2 Ryd( 4d) 0.00004 3.34941 + 352 C 11 f(0) Ryd( 4f) 0.00050 3.35097 + 353 C 11 f(c1) Ryd( 4f) 0.00031 3.45069 + 354 C 11 f(s1) Ryd( 4f) 0.00037 3.24641 + 355 C 11 f(c2) Ryd( 4f) 0.00023 3.47238 + 356 C 11 f(s2) Ryd( 4f) 0.00015 3.42365 + 357 C 11 f(c3) Ryd( 4f) 0.00021 3.75244 + 358 C 11 f(s3) Ryd( 4f) 0.00047 3.88280 + + 359 C 12 s Cor( 1s) 1.99999 -10.32056 + 360 C 12 s Val( 2s) 0.90616 -0.10988 + 361 C 12 s Ryd( 3s) 0.00118 1.29515 + 362 C 12 s Ryd( 4s) 0.00021 2.26015 + 363 C 12 s Ryd( 5s) 0.00000 20.01514 + 364 C 12 px Val( 2p) 1.02091 -0.02778 + 365 C 12 px Ryd( 3p) 0.00346 1.37167 + 366 C 12 px Ryd( 4p) 0.00033 2.42826 + 367 C 12 py Val( 2p) 1.03507 -0.05280 + 368 C 12 py Ryd( 3p) 0.00311 1.13174 + 369 C 12 py Ryd( 4p) 0.00020 1.96460 + 370 C 12 pz Val( 2p) 1.01908 -0.12095 + 371 C 12 pz Ryd( 3p) 0.00177 0.82385 + 372 C 12 pz Ryd( 4p) 0.00010 1.54122 + 373 C 12 dxy Ryd( 3d) 0.00061 2.92827 + 374 C 12 dxy Ryd( 4d) 0.00059 4.12121 + 375 C 12 dxz Ryd( 3d) 0.00030 2.11987 + 376 C 12 dxz Ryd( 4d) 0.00036 3.40945 + 377 C 12 dyz Ryd( 3d) 0.00070 2.30347 + 378 C 12 dyz Ryd( 4d) 0.00011 3.47125 + 379 C 12 dx2y2 Ryd( 3d) 0.00093 3.16334 + 380 C 12 dx2y2 Ryd( 4d) 0.00043 4.15478 + 381 C 12 dz2 Ryd( 3d) 0.00084 2.89843 + 382 C 12 dz2 Ryd( 4d) 0.00011 3.58035 + 383 C 12 f(0) Ryd( 4f) 0.00045 3.39276 + 384 C 12 f(c1) Ryd( 4f) 0.00040 3.44338 + 385 C 12 f(s1) Ryd( 4f) 0.00034 3.36556 + 386 C 12 f(c2) Ryd( 4f) 0.00020 3.50279 + 387 C 12 f(s2) Ryd( 4f) 0.00018 3.48478 + 388 C 12 f(c3) Ryd( 4f) 0.00017 3.85986 + 389 C 12 f(s3) Ryd( 4f) 0.00052 3.92502 + + 390 H 13 s Val( 1s) 0.74244 0.03258 + 391 H 13 s Ryd( 2s) 0.00065 1.16027 + 392 H 13 s Ryd( 3s) 0.00004 1.82077 + 393 H 13 px Ryd( 2p) 0.00012 2.44954 + 394 H 13 py Ryd( 2p) 0.00030 2.63625 + 395 H 13 pz Ryd( 2p) 0.00070 2.84642 + + 396 H 14 s Val( 1s) 0.77247 0.04184 + 397 H 14 s Ryd( 2s) 0.00034 0.79200 + 398 H 14 s Ryd( 3s) 0.00003 1.93482 + 399 H 14 px Ryd( 2p) 0.00077 2.91076 + 400 H 14 py Ryd( 2p) 0.00015 2.43492 + 401 H 14 pz Ryd( 2p) 0.00009 2.34175 + + 402 H 15 s Val( 1s) 0.78555 0.02851 + 403 H 15 s Ryd( 2s) 0.00044 0.82499 + 404 H 15 s Ryd( 3s) 0.00002 1.88329 + 405 H 15 px Ryd( 2p) 0.00005 2.35379 + 406 H 15 py Ryd( 2p) 0.00018 2.47434 + 407 H 15 pz Ryd( 2p) 0.00078 2.88973 + + 408 H 16 s Val( 1s) 0.77502 0.03600 + 409 H 16 s Ryd( 2s) 0.00080 0.79922 + 410 H 16 s Ryd( 3s) 0.00003 1.96931 + 411 H 16 px Ryd( 2p) 0.00020 2.54226 + 412 H 16 py Ryd( 2p) 0.00007 2.35897 + 413 H 16 pz Ryd( 2p) 0.00070 2.87377 + + 414 H 17 s Val( 1s) 0.77546 0.03803 + 415 H 17 s Ryd( 2s) 0.00037 0.93838 + 416 H 17 s Ryd( 3s) 0.00003 1.78328 + 417 H 17 px Ryd( 2p) 0.00014 2.47062 + 418 H 17 py Ryd( 2p) 0.00071 2.91590 + 419 H 17 pz Ryd( 2p) 0.00013 2.37765 + + 420 H 18 s Val( 1s) 0.77909 0.05055 + 421 H 18 s Ryd( 2s) 0.00041 0.73730 + 422 H 18 s Ryd( 3s) 0.00010 2.01411 + 423 H 18 px Ryd( 2p) 0.00007 2.59770 + 424 H 18 py Ryd( 2p) 0.00058 2.91482 + 425 H 18 pz Ryd( 2p) 0.00017 2.30463 + + 426 H 19 s Val( 1s) 0.76868 0.05489 + 427 H 19 s Ryd( 2s) 0.00050 0.62991 + 428 H 19 s Ryd( 3s) 0.00009 2.11303 + 429 H 19 px Ryd( 2p) 0.00043 2.81209 + 430 H 19 py Ryd( 2p) 0.00025 2.65562 + 431 H 19 pz Ryd( 2p) 0.00015 2.27683 + + 432 H 20 s Val( 1s) 0.76541 0.05110 + 433 H 20 s Ryd( 2s) 0.00074 0.65064 + 434 H 20 s Ryd( 3s) 0.00010 2.11672 + 435 H 20 px Ryd( 2p) 0.00010 2.59165 + 436 H 20 py Ryd( 2p) 0.00055 2.92925 + 437 H 20 pz Ryd( 2p) 0.00017 2.30406 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + N 1 -0.32301 1.99999 5.29457 0.02845 7.32301 + C 2 0.28706 1.99998 3.67765 0.03531 5.71294 + C 3 -0.34073 1.99999 4.32748 0.01326 6.34073 + C 4 -0.36309 1.99999 4.35297 0.01013 6.36309 + C 5 -0.42564 1.99999 4.41497 0.01069 6.42564 + C 6 -0.01122 1.99999 3.99471 0.01652 6.01122 + C 7 -0.18600 1.99999 4.17023 0.01578 6.18600 + C 8 -0.22258 1.99999 4.20410 0.01849 6.22258 + C 9 -0.08002 1.99999 4.05463 0.02539 6.08002 + Br 10 0.06091 27.99995 6.92698 0.01216 34.93909 + C 11 -0.22052 1.99999 4.20144 0.01909 6.22052 + C 12 0.00117 1.99999 3.98121 0.01763 5.99883 + H 13 0.25575 0.00000 0.74244 0.00181 0.74425 + H 14 0.22617 0.00000 0.77247 0.00137 0.77383 + H 15 0.21298 0.00000 0.78555 0.00147 0.78702 + H 16 0.22319 0.00000 0.77502 0.00179 0.77681 + H 17 0.22316 0.00000 0.77546 0.00138 0.77684 + H 18 0.21959 0.00000 0.77909 0.00132 0.78041 + H 19 0.22989 0.00000 0.76868 0.00143 0.77011 + H 20 0.23293 0.00000 0.76541 0.00166 0.76707 + ==================================================================== + * Total * 0.00000 49.99981 59.76506 0.23513 110.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99981 ( 99.9996% of 50) + Valence 59.76506 ( 99.6084% of 60) + Natural Minimal Basis 109.76487 ( 99.7862% of 110) + Natural Rydberg Basis 0.23513 ( 0.2138% of 110) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + N 1 [core]2s( 1.59)2p( 3.71)3d( 0.02) + C 2 [core]2s( 0.88)2p( 2.80)3s( 0.01)3p( 0.02) + C 3 [core]2s( 1.01)2p( 3.31) + C 4 [core]2s( 1.06)2p( 3.29) + C 5 [core]2s( 1.05)2p( 3.36) + C 6 [core]2s( 0.91)2p( 3.08)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.20)3p( 0.01) + C 8 [core]2s( 0.98)2p( 3.23)3p( 0.01) + C 9 [core]2s( 0.98)2p( 3.08)3p( 0.01)3d( 0.01) + Br 10 [core]4s( 1.86)4p( 5.07) + C 11 [core]2s( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) + C 12 [core]2s( 0.91)2p( 3.08)3p( 0.01) + H 13 1s( 0.74) + H 14 1s( 0.77) + H 15 1s( 0.79) + H 16 1s( 0.78) + H 17 1s( 0.78) + H 18 1s( 0.78) + H 19 1s( 0.77) + H 20 1s( 0.77) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0000 2.9164 0.0316 0.0238 0.0012 0.0030 0.0007 0.0016 0.0005 + 2. C 2.9164 0.0000 1.0302 0.0103 0.0011 0.0093 0.0005 0.0037 0.0004 + 3. C 0.0316 1.0302 0.0000 0.9763 0.0054 0.0081 0.0094 0.0014 0.0086 + 4. C 0.0238 0.0103 0.9763 0.0000 1.0106 0.0064 0.0076 0.0007 0.0007 + 5. C 0.0012 0.0011 0.0054 1.0106 0.0000 1.0189 0.0071 0.0091 0.0019 + 6. C 0.0030 0.0093 0.0081 0.0064 1.0189 0.0000 1.4100 0.0088 0.0968 + 7. C 0.0007 0.0005 0.0094 0.0076 0.0071 1.4100 0.0000 1.4363 0.0106 + 8. C 0.0016 0.0037 0.0014 0.0007 0.0091 0.0088 1.4363 0.0000 1.4078 + 9. C 0.0005 0.0004 0.0086 0.0007 0.0019 0.0968 0.0106 1.4078 0.0000 + 10. Br 0.0002 0.0001 0.0014 0.0005 0.0008 0.0139 0.0167 0.0432 1.0456 + 11. C 0.0024 0.0071 0.0056 0.0071 0.0096 0.0096 0.1139 0.0103 1.4098 + 12. C 0.0201 0.0122 0.9816 0.0074 0.0090 1.3801 0.0096 0.1051 0.0119 + 13. H 0.0247 0.0029 0.8789 0.0017 0.0061 0.0095 0.0001 0.0024 0.0003 + 14. H 0.0006 0.0017 0.0006 0.9279 0.0009 0.0071 0.0002 0.0006 0.0005 + 15. H 0.0020 0.0076 0.0011 0.9270 0.0017 0.0004 0.0001 0.0001 0.0000 + 16. H 0.0001 0.0009 0.0002 0.0020 0.9078 0.0018 0.0096 0.0001 0.0050 + 17. H 0.0003 0.0003 0.0069 0.0009 0.9211 0.0013 0.0038 0.0003 0.0022 + 18. H 0.0001 0.0001 0.0003 0.0003 0.0022 0.0028 0.9196 0.0028 0.0082 + 19. H 0.0000 0.0000 0.0005 0.0002 0.0003 0.0081 0.0030 0.9156 0.0024 + 20. H 0.0002 0.0001 0.0023 0.0003 0.0003 0.0106 0.0007 0.0097 0.0028 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0002 0.0024 0.0201 0.0247 0.0006 0.0020 0.0001 0.0003 0.0001 + 2. C 0.0001 0.0071 0.0122 0.0029 0.0017 0.0076 0.0009 0.0003 0.0001 + 3. C 0.0014 0.0056 0.9816 0.8789 0.0006 0.0011 0.0002 0.0069 0.0003 + 4. C 0.0005 0.0071 0.0074 0.0017 0.9279 0.9270 0.0020 0.0009 0.0003 + 5. C 0.0008 0.0096 0.0090 0.0061 0.0009 0.0017 0.9078 0.9211 0.0022 + 6. C 0.0139 0.0096 1.3801 0.0095 0.0071 0.0004 0.0018 0.0013 0.0028 + 7. C 0.0167 0.1139 0.0096 0.0001 0.0002 0.0001 0.0096 0.0038 0.9196 + 8. C 0.0432 0.0103 0.1051 0.0024 0.0006 0.0001 0.0001 0.0003 0.0028 + 9. C 1.0456 1.4098 0.0119 0.0003 0.0005 0.0000 0.0050 0.0022 0.0082 + 10. Br 0.0000 0.0443 0.0158 0.0000 0.0001 0.0000 0.0008 0.0003 0.0010 + 11. C 0.0443 0.0000 1.4105 0.0037 0.0002 0.0001 0.0001 0.0001 0.0006 + 12. C 0.0158 1.4105 0.0000 0.0021 0.0066 0.0002 0.0119 0.0100 0.0107 + 13. H 0.0000 0.0037 0.0021 0.0000 0.0000 0.0031 0.0001 0.0000 0.0002 + 14. H 0.0001 0.0002 0.0066 0.0000 0.0000 0.0002 0.0023 0.0000 0.0000 + 15. H 0.0000 0.0001 0.0002 0.0031 0.0002 0.0000 0.0089 0.0031 0.0000 + 16. H 0.0008 0.0001 0.0119 0.0001 0.0023 0.0089 0.0000 0.0002 0.0001 + 17. H 0.0003 0.0001 0.0100 0.0000 0.0000 0.0031 0.0002 0.0000 0.0001 + 18. H 0.0010 0.0006 0.0107 0.0002 0.0000 0.0000 0.0001 0.0001 0.0000 + 19. H 0.0042 0.0097 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 + 20. H 0.0042 0.9116 0.0032 0.0001 0.0000 0.0000 0.0001 0.0003 0.0006 + + Atom 19 20 + ---- ------ ------ + 1. N 0.0000 0.0002 + 2. C 0.0000 0.0001 + 3. C 0.0005 0.0023 + 4. C 0.0002 0.0003 + 5. C 0.0003 0.0003 + 6. C 0.0081 0.0106 + 7. C 0.0030 0.0007 + 8. C 0.9156 0.0097 + 9. C 0.0024 0.0028 + 10. Br 0.0042 0.0042 + 11. C 0.0097 0.9116 + 12. C 0.0010 0.0032 + 13. H 0.0000 0.0001 + 14. H 0.0000 0.0000 + 15. H 0.0000 0.0000 + 16. H 0.0000 0.0001 + 17. H 0.0000 0.0003 + 18. H 0.0031 0.0006 + 19. H 0.0000 0.0003 + 20. H 0.0003 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. N 3.0293 + 2. C 4.0048 + 3. C 3.9504 + 4. C 3.9119 + 5. C 3.9151 + 6. C 4.0065 + 7. C 3.9594 + 8. C 3.9593 + 9. C 4.0158 + 10. Br 1.1930 + 11. C 3.9561 + 12. C 4.0089 + 13. H 0.9360 + 14. H 0.9497 + 15. H 0.9556 + 16. H 0.9518 + 17. H 0.9511 + 18. H 0.9528 + 19. H 0.9484 + 20. H 0.9474 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0000 1.7077 0.1778 0.1544 0.0340 0.0546 0.0257 0.0396 0.0222 + 2. C 1.7077 0.0000 1.0150 0.1013 0.0331 0.0967 0.0218 0.0606 0.0193 + 3. C 0.1778 1.0150 0.0000 0.9881 0.0733 0.0900 0.0971 0.0371 0.0926 + 4. C 0.1544 0.1013 0.9881 0.0000 1.0053 0.0803 0.0873 0.0259 0.0256 + 5. C 0.0340 0.0331 0.0733 1.0053 0.0000 1.0094 0.0844 0.0954 0.0438 + 6. C 0.0546 0.0967 0.0900 0.0803 1.0094 0.0000 1.1874 0.0940 0.3111 + 7. C 0.0257 0.0218 0.0971 0.0873 0.0844 1.1874 0.0000 1.1985 0.1028 + 8. C 0.0396 0.0606 0.0371 0.0259 0.0954 0.0940 1.1985 0.0000 1.1865 + 9. C 0.0222 0.0193 0.0926 0.0256 0.0438 0.3111 0.1028 1.1865 0.0000 + 10. Br 0.0131 0.0077 0.0368 0.0230 0.0276 0.1177 0.1291 0.2079 1.0225 + 11. C 0.0490 0.0840 0.0749 0.0844 0.0979 0.0982 0.3374 0.1013 1.1873 + 12. C 0.1417 0.1105 0.9908 0.0861 0.0946 1.1748 0.0980 0.3241 0.1092 + 13. H 0.1573 0.0539 0.9375 0.0414 0.0779 0.0973 0.0101 0.0486 0.0179 + 14. H 0.0244 0.0408 0.0236 0.9633 0.0306 0.0844 0.0145 0.0237 0.0221 + 15. H 0.0448 0.0872 0.0334 0.9628 0.0417 0.0202 0.0086 0.0081 0.0039 + 16. H 0.0091 0.0305 0.0132 0.0447 0.9528 0.0421 0.0980 0.0088 0.0704 + 17. H 0.0162 0.0165 0.0831 0.0299 0.9597 0.0364 0.0619 0.0159 0.0469 + 18. H 0.0101 0.0087 0.0181 0.0169 0.0466 0.0528 0.9590 0.0528 0.0908 + 19. H 0.0035 0.0050 0.0213 0.0151 0.0180 0.0900 0.0547 0.9569 0.0490 + 20. H 0.0136 0.0110 0.0483 0.0169 0.0171 0.1029 0.0261 0.0984 0.0525 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. N 0.0131 0.0490 0.1417 0.1573 0.0244 0.0448 0.0091 0.0162 0.0101 + 2. C 0.0077 0.0840 0.1105 0.0539 0.0408 0.0872 0.0305 0.0165 0.0087 + 3. C 0.0368 0.0749 0.9908 0.9375 0.0236 0.0334 0.0132 0.0831 0.0181 + 4. C 0.0230 0.0844 0.0861 0.0414 0.9633 0.9628 0.0447 0.0299 0.0169 + 5. C 0.0276 0.0979 0.0946 0.0779 0.0306 0.0417 0.9528 0.9597 0.0466 + 6. C 0.1177 0.0982 1.1748 0.0973 0.0844 0.0202 0.0421 0.0364 0.0528 + 7. C 0.1291 0.3374 0.0980 0.0101 0.0145 0.0086 0.0980 0.0619 0.9590 + 8. C 0.2079 0.1013 0.3241 0.0486 0.0237 0.0081 0.0088 0.0159 0.0528 + 9. C 1.0225 1.1873 0.1092 0.0179 0.0221 0.0039 0.0704 0.0469 0.0908 + 10. Br 0.0000 0.2105 0.1257 0.0070 0.0102 0.0017 0.0276 0.0185 0.0319 + 11. C 0.2105 0.0000 1.1876 0.0605 0.0152 0.0094 0.0075 0.0098 0.0239 + 12. C 0.1257 1.1876 0.0000 0.0463 0.0813 0.0132 0.1092 0.1000 0.1035 + 13. H 0.0070 0.0605 0.0463 0.0000 0.0052 0.0558 0.0086 0.0014 0.0149 + 14. H 0.0102 0.0152 0.0813 0.0052 0.0000 0.0158 0.0482 0.0042 0.0057 + 15. H 0.0017 0.0094 0.0132 0.0558 0.0158 0.0000 0.0944 0.0553 0.0015 + 16. H 0.0276 0.0075 0.1092 0.0086 0.0482 0.0944 0.0000 0.0139 0.0079 + 17. H 0.0185 0.0098 0.1000 0.0014 0.0042 0.0553 0.0139 0.0000 0.0112 + 18. H 0.0319 0.0239 0.1035 0.0149 0.0057 0.0015 0.0079 0.0112 0.0000 + 19. H 0.0648 0.0985 0.0311 0.0028 0.0041 0.0007 0.0028 0.0022 0.0553 + 20. H 0.0652 0.9548 0.0566 0.0093 0.0060 0.0013 0.0071 0.0163 0.0251 + + Atom 19 20 + ---- ------ ------ + 1. N 0.0035 0.0136 + 2. C 0.0050 0.0110 + 3. C 0.0213 0.0483 + 4. C 0.0151 0.0169 + 5. C 0.0180 0.0171 + 6. C 0.0900 0.1029 + 7. C 0.0547 0.0261 + 8. C 0.9569 0.0984 + 9. C 0.0490 0.0525 + 10. Br 0.0648 0.0652 + 11. C 0.0985 0.9548 + 12. C 0.0311 0.0566 + 13. H 0.0028 0.0093 + 14. H 0.0041 0.0060 + 15. H 0.0007 0.0013 + 16. H 0.0028 0.0071 + 17. H 0.0022 0.0163 + 18. H 0.0553 0.0251 + 19. H 0.0000 0.0170 + 20. H 0.0170 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 106.46566 3.53434 25 23 0 7 3 3 + 2 2 1.67 107.07335 2.92665 25 24 0 6 2 3 + 3 2 1.66 107.74265 2.25735 25 25 0 5 1 3 + 4 2 1.65 107.74265 2.25735 25 25 0 5 1 3 + 5 2 1.64 108.36730 1.63270 25 26 0 4 0 3 + 6 2 1.63 108.36730 1.63270 25 26 0 4 0 3 + 7 2 1.64 108.36730 1.63270 25 26 0 4 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99981 (100.000% of 50) + Valence Lewis 58.36749 ( 97.279% of 60) + ================== ============================= + Total Lewis 108.36730 ( 98.516% of 110) + ----------------------------------------------------- + Valence non-Lewis 1.51290 ( 1.375% of 110) + Rydberg non-Lewis 0.11980 ( 0.109% of 110) + ================== ============================= + Total non-Lewis 1.63270 ( 1.484% of 110) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) CR ( 1) N 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99998) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 7. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 8. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 9. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 10. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 10 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 10 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 10 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 10 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 10 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 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 + 0.0000 0.0000 0.0000 + 16. (2.00000) CR ( 7)Br 10 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 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 0.0000 0.0000 + 17. (2.00000) CR ( 8)Br 10 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 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 + 18. (2.00000) CR ( 9)Br 10 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 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 0.0000 0.0000 + 19. (1.99999) CR (10)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 20. (1.99999) CR (11)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 21. (2.00000) CR (12)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 22. (1.99999) CR (13)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 23. (1.99999) CR (14)Br 10 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) C 12 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 + 26. (1.96665) LP ( 1) N 1 s( 53.63%)p 0.86( 46.20%)d 0.00( 0.16%) + f 0.00( 0.00%) + 0.0000 0.7322 0.0161 0.0016 0.0000 + -0.1963 -0.0084 0.0005 -0.4354 -0.0176 + 0.0009 -0.4829 -0.0194 0.0009 -0.0130 + 0.0002 -0.0143 0.0002 -0.0320 0.0004 + 0.0115 -0.0001 -0.0105 0.0001 0.0007 + -0.0011 -0.0024 0.0018 -0.0021 0.0011 + 0.0003 + 27. (1.99178) LP ( 1)Br 10 s( 86.33%)p 0.16( 13.66%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9291 -0.0065 + 0.0000 0.0000 0.0000 0.3455 0.0078 + 0.0000 0.0000 0.0000 -0.1298 -0.0031 + 0.0001 0.0000 0.0000 0.0171 0.0002 + 0.0000 0.0000 0.0060 -0.0013 -0.0001 + 0.0000 -0.0009 -0.0003 0.0000 0.0000 + -0.0005 -0.0004 0.0000 0.0000 -0.0067 + 0.0015 0.0002 0.0000 0.0042 0.0005 + -0.0002 -0.0002 -0.0016 0.0006 0.0003 + -0.0001 0.0012 -0.0022 + 28. (1.97216) LP ( 2)Br 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0009 0.0002 + 0.0000 0.0000 0.0000 0.3423 -0.0043 + -0.0003 0.0000 0.0000 0.8712 -0.0107 + -0.0007 0.0000 0.0000 -0.3516 0.0044 + 0.0002 0.0000 -0.0063 -0.0006 0.0004 + 0.0000 0.0030 -0.0002 -0.0002 0.0000 + -0.0012 0.0003 0.0001 0.0000 -0.0059 + -0.0004 0.0004 0.0000 0.0000 -0.0002 + 0.0000 0.0016 -0.0008 -0.0013 -0.0007 + 0.0011 0.0045 0.0024 + 29. (1.94200) LP ( 3)Br 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0012 0.0003 + 0.0000 0.0000 0.0000 -0.0858 0.0012 + 0.0000 0.0000 0.0000 -0.3436 0.0043 + 0.0004 0.0000 0.0000 -0.9350 0.0120 + 0.0010 0.0000 0.0032 0.0001 -0.0002 + 0.0000 0.0095 -0.0002 -0.0006 0.0000 + -0.0037 -0.0002 0.0002 0.0000 0.0022 + 0.0000 -0.0001 0.0000 0.0004 -0.0003 + -0.0001 0.0039 -0.0004 0.0010 -0.0038 + 0.0031 -0.0018 -0.0013 + 30. (1.99739) BD ( 1) N 1- C 2 + ( 57.33%) 0.7572* N 1 s( 46.29%)p 1.14( 52.99%)d 0.02( 0.70%) + f 0.00( 0.02%) + 0.0000 0.6797 -0.0311 -0.0029 0.0001 + 0.2160 -0.0055 0.0008 0.4700 -0.0119 + 0.0022 0.5118 -0.0135 0.0019 0.0270 + -0.0005 0.0299 -0.0006 0.0660 -0.0014 + -0.0239 0.0005 0.0209 -0.0004 -0.0024 + 0.0037 0.0081 -0.0062 0.0071 -0.0037 + -0.0012 + ( 42.67%) 0.6532* C 2 s( 48.35%)p 1.07( 51.50%)d 0.00( 0.07%) + f 0.00( 0.07%) + 0.0000 0.6928 -0.0592 0.0008 -0.0002 + -0.2005 0.0137 0.0016 -0.4545 0.0302 + 0.0028 -0.5158 0.0339 0.0041 0.0081 + -0.0019 0.0094 -0.0019 0.0205 -0.0047 + -0.0072 0.0019 0.0074 -0.0014 0.0046 + -0.0072 -0.0164 0.0123 -0.0138 0.0071 + 0.0025 + 31. (1.98803) BD ( 2) N 1- C 2 + ( 54.66%) 0.7393* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.43%) + f 0.00( 0.02%) + 0.0000 -0.0024 0.0026 -0.0002 0.0000 + -0.3707 0.0043 0.0002 0.7563 -0.0075 + -0.0006 -0.5348 0.0068 0.0003 -0.0014 + 0.0000 -0.0271 -0.0008 0.0124 0.0004 + -0.0390 -0.0010 -0.0430 -0.0011 -0.0069 + -0.0057 -0.0045 -0.0074 -0.0024 -0.0022 + -0.0052 + ( 45.34%) 0.6734* C 2 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.07%) + f 0.00( 0.09%) + 0.0000 -0.0041 0.0058 -0.0017 0.0000 + -0.3695 -0.0067 0.0033 0.7604 0.0154 + -0.0043 -0.5322 -0.0071 0.0045 0.0007 + 0.0005 0.0111 -0.0010 -0.0054 0.0000 + 0.0148 -0.0041 0.0174 -0.0018 -0.0146 + -0.0123 -0.0098 -0.0158 -0.0051 -0.0048 + -0.0115 + 32. (1.98752) BD ( 3) N 1- C 2 + ( 54.83%) 0.7404* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.43%) + f 0.00( 0.02%) + 0.0000 0.0054 -0.0007 0.0001 0.0000 + -0.8789 0.0095 0.0005 -0.1052 0.0010 + 0.0001 0.4603 -0.0054 -0.0002 -0.0387 + -0.0010 -0.0327 -0.0008 0.0149 0.0003 + -0.0118 -0.0004 0.0371 0.0009 0.0059 + -0.0014 0.0067 -0.0046 -0.0075 0.0044 + -0.0038 + ( 45.17%) 0.6721* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.07%) + f 0.00( 0.09%) + 0.0000 0.0036 -0.0023 -0.0004 0.0000 + -0.8845 -0.0167 0.0058 -0.1150 -0.0016 + 0.0003 0.4500 0.0056 -0.0024 0.0159 + -0.0008 0.0126 -0.0039 -0.0053 0.0017 + 0.0051 0.0011 -0.0148 0.0021 0.0126 + -0.0034 0.0141 -0.0096 -0.0160 0.0096 + -0.0079 + 33. (1.98246) BD ( 1) C 2- C 3 + ( 49.55%) 0.7039* C 2 s( 52.02%)p 0.92( 47.83%)d 0.00( 0.05%) + f 0.00( 0.10%) + 0.0000 0.7195 0.0496 0.0004 0.0000 + 0.1958 0.0002 0.0056 0.4434 0.0016 + 0.0132 0.4928 -0.0093 0.0127 0.0058 + 0.0038 0.0064 0.0048 0.0151 0.0101 + -0.0059 -0.0047 0.0047 0.0028 -0.0055 + 0.0084 0.0189 -0.0153 0.0160 -0.0082 + -0.0025 + ( 50.45%) 0.7103* C 3 s( 24.15%)p 3.13( 75.70%)d 0.01( 0.14%) + f 0.00( 0.01%) + 0.0000 0.4914 0.0066 -0.0032 -0.0008 + -0.2469 0.0005 -0.0040 -0.5639 -0.0023 + -0.0065 -0.6148 0.0058 -0.0005 0.0107 + -0.0004 0.0119 0.0009 0.0293 0.0017 + -0.0085 0.0016 0.0145 0.0036 0.0038 + -0.0002 -0.0066 0.0001 -0.0048 0.0045 + 0.0048 + 34. (1.96493) BD ( 1) C 3- C 4 + ( 52.75%) 0.7263* C 3 s( 26.05%)p 2.84( 73.86%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.5103 -0.0092 0.0023 0.0002 + -0.5934 -0.0096 -0.0018 0.6160 -0.0079 + -0.0050 0.0806 0.0130 0.0090 -0.0181 + 0.0034 0.0025 0.0017 -0.0043 -0.0034 + -0.0046 -0.0020 -0.0179 -0.0017 0.0019 + 0.0001 -0.0097 -0.0017 -0.0060 0.0057 + 0.0037 + ( 47.25%) 0.6874* C 4 s( 25.51%)p 2.91( 74.36%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5050 0.0087 0.0027 -0.0002 + 0.5090 0.0063 -0.0069 -0.6933 0.0164 + 0.0033 -0.0577 -0.0086 0.0033 -0.0260 + 0.0017 -0.0106 -0.0054 0.0024 -0.0003 + -0.0040 0.0027 -0.0166 -0.0004 0.0064 + -0.0007 0.0077 -0.0013 -0.0015 -0.0075 + -0.0047 + 35. (1.96266) BD ( 1) C 3- C 12 + ( 52.03%) 0.7213* C 3 s( 27.06%)p 2.69( 72.84%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.5202 -0.0030 0.0010 -0.0001 + 0.7632 0.0112 0.0021 0.3293 -0.0085 + -0.0023 -0.1932 0.0040 0.0067 0.0137 + -0.0019 -0.0166 -0.0022 -0.0042 -0.0002 + 0.0110 -0.0039 -0.0118 -0.0012 0.0025 + -0.0010 -0.0099 -0.0010 -0.0035 0.0026 + 0.0069 + ( 47.97%) 0.6926* C 12 s( 29.38%)p 2.40( 70.50%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.5419 -0.0015 0.0075 -0.0001 + -0.6767 -0.0166 0.0133 -0.4436 0.0080 + 0.0024 0.2229 -0.0039 0.0011 0.0148 + -0.0068 -0.0073 0.0031 -0.0053 0.0013 + 0.0122 -0.0010 -0.0164 -0.0024 -0.0086 + 0.0118 0.0045 0.0038 0.0089 -0.0014 + -0.0118 + 36. (1.95916) BD ( 1) C 3- H 13 + ( 62.73%) 0.7920* C 3 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.06%) + f 0.00( 0.01%) + 0.0000 0.4761 0.0041 -0.0004 0.0004 + 0.0572 -0.0033 -0.0010 -0.4386 0.0072 + 0.0035 0.7595 -0.0068 0.0011 0.0000 + 0.0002 0.0037 0.0002 -0.0189 0.0030 + -0.0096 -0.0002 0.0103 -0.0024 0.0027 + -0.0002 -0.0069 -0.0016 -0.0029 0.0042 + 0.0055 + ( 37.27%) 0.6105* H 13 s( 99.88%)p 0.00( 0.12%) + 0.9994 -0.0029 -0.0004 -0.0025 0.0168 + -0.0295 + 37. (1.98356) BD ( 1) C 4- C 5 + ( 49.95%) 0.7067* C 4 s( 27.28%)p 2.66( 72.59%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5222 0.0089 -0.0005 0.0001 + 0.2663 0.0141 -0.0080 0.6193 -0.0141 + 0.0017 -0.5206 0.0034 0.0010 0.0103 + -0.0020 -0.0194 -0.0051 -0.0222 0.0005 + -0.0043 0.0043 -0.0007 -0.0019 0.0082 + 0.0020 0.0070 0.0005 -0.0053 -0.0066 + -0.0035 + ( 50.05%) 0.7075* C 5 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5131 -0.0108 -0.0013 0.0001 + -0.3744 -0.0152 -0.0066 -0.5781 0.0071 + 0.0048 0.5105 0.0049 0.0006 0.0059 + -0.0051 -0.0087 0.0020 -0.0285 -0.0027 + -0.0112 -0.0012 -0.0030 -0.0025 -0.0077 + -0.0065 -0.0038 -0.0066 0.0028 0.0054 + -0.0031 + 38. (1.98628) BD ( 1) C 4- H 14 + ( 61.33%) 0.7832* C 4 s( 24.42%)p 3.09( 75.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4941 -0.0034 -0.0023 0.0001 + -0.8174 -0.0078 -0.0062 -0.2248 -0.0049 + 0.0022 -0.1902 -0.0042 0.0038 0.0124 + -0.0007 0.0122 0.0015 0.0055 0.0008 + 0.0158 -0.0039 -0.0098 0.0017 0.0054 + 0.0037 0.0062 -0.0008 -0.0015 -0.0068 + -0.0044 + ( 38.67%) 0.6218* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0011 -0.0001 0.0308 0.0082 + 0.0058 + 39. (1.98113) BD ( 1) C 4- H 15 + ( 60.64%) 0.7787* C 4 s( 22.71%)p 3.40( 77.19%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4765 -0.0113 0.0004 -0.0001 + 0.0157 0.0098 -0.0066 0.2891 0.0029 + 0.0011 0.8294 0.0051 0.0031 0.0019 + 0.0006 0.0087 0.0044 0.0138 -0.0015 + -0.0010 0.0001 0.0230 -0.0019 0.0060 + -0.0002 0.0066 -0.0001 -0.0027 -0.0054 + -0.0033 + ( 39.36%) 0.6274* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0016 -0.0001 0.0000 -0.0105 + -0.0306 + 40. (1.97919) BD ( 1) C 5- C 6 + ( 49.86%) 0.7061* C 5 s( 27.46%)p 2.64( 72.41%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5240 -0.0043 0.0021 -0.0002 + 0.8434 0.0094 -0.0038 -0.1076 0.0115 + 0.0040 -0.0302 -0.0070 -0.0003 -0.0114 + -0.0021 0.0002 0.0010 -0.0068 -0.0048 + 0.0238 -0.0018 -0.0175 -0.0012 -0.0052 + -0.0072 -0.0021 -0.0051 0.0004 0.0069 + -0.0052 + ( 50.14%) 0.7081* C 6 s( 30.82%)p 2.24( 69.06%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5551 0.0010 0.0035 -0.0001 + -0.7956 -0.0136 0.0094 0.2381 -0.0141 + 0.0049 -0.0187 0.0088 -0.0028 -0.0041 + 0.0057 -0.0026 -0.0026 -0.0027 -0.0030 + 0.0199 -0.0021 -0.0142 -0.0004 -0.0011 + 0.0165 -0.0032 0.0015 0.0039 -0.0122 + 0.0086 + 41. (1.97178) BD ( 1) C 5- H 16 + ( 61.19%) 0.7822* C 5 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4748 0.0099 0.0005 -0.0001 + -0.3336 -0.0023 -0.0025 -0.0782 0.0078 + 0.0035 -0.8099 0.0042 0.0007 0.0019 + 0.0009 0.0135 -0.0027 0.0101 0.0031 + 0.0011 -0.0012 0.0228 -0.0009 -0.0048 + -0.0072 -0.0012 -0.0051 0.0018 0.0045 + -0.0030 + ( 38.81%) 0.6230* H 16 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0032 0.0000 0.0115 0.0023 + 0.0290 + 42. (1.97993) BD ( 1) C 5- H 17 + ( 61.15%) 0.7820* C 5 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4855 0.0030 -0.0013 0.0001 + -0.1886 -0.0022 -0.0042 0.8041 -0.0093 + 0.0038 0.2847 -0.0063 0.0000 -0.0055 + 0.0031 -0.0024 0.0000 0.0171 0.0009 + -0.0181 0.0023 -0.0068 0.0026 -0.0054 + -0.0041 -0.0047 -0.0039 -0.0005 0.0070 + -0.0038 + ( 38.85%) 0.6233* H 17 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0015 -0.0001 0.0069 -0.0292 + -0.0094 + 43. (1.98041) BD ( 1) C 6- C 7 + ( 50.95%) 0.7138* C 6 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 0.6035 -0.0120 -0.0018 -0.0001 + 0.5752 0.0118 -0.0030 0.4944 -0.0158 + 0.0034 -0.2420 0.0048 -0.0004 0.0188 + -0.0044 -0.0107 0.0011 -0.0076 0.0006 + 0.0108 0.0029 -0.0118 -0.0008 0.0100 + -0.0087 -0.0047 -0.0020 -0.0134 -0.0074 + 0.0128 + ( 49.05%) 0.7004* C 7 s( 36.04%)p 1.77( 63.78%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.6003 -0.0037 -0.0018 0.0000 + -0.6327 0.0262 0.0022 -0.4338 -0.0061 + 0.0039 0.2203 -0.0009 -0.0021 0.0264 + -0.0006 -0.0135 0.0002 -0.0145 -0.0023 + 0.0033 -0.0027 -0.0165 -0.0017 -0.0092 + 0.0069 0.0053 0.0029 0.0093 0.0009 + -0.0139 + 44. (1.97316) BD ( 1) C 6- C 12 + ( 49.78%) 0.7056* C 6 s( 32.57%)p 2.07( 67.27%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5706 0.0093 -0.0010 0.0002 + 0.1651 -0.0018 0.0016 -0.7579 0.0054 + 0.0000 0.2662 -0.0016 -0.0003 -0.0108 + 0.0007 0.0022 -0.0014 -0.0189 -0.0006 + -0.0179 0.0047 -0.0184 -0.0045 -0.0109 + -0.0022 0.0077 -0.0126 -0.0033 -0.0050 + 0.0098 + ( 50.22%) 0.7086* C 12 s( 33.67%)p 1.97( 66.17%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 0.5802 0.0097 -0.0027 0.0001 + -0.1204 -0.0020 0.0019 0.7593 -0.0024 + 0.0053 -0.2657 0.0028 -0.0015 -0.0054 + 0.0021 0.0003 -0.0019 -0.0208 -0.0007 + -0.0176 0.0061 -0.0170 -0.0029 0.0113 + 0.0023 -0.0083 0.0115 0.0044 0.0081 + -0.0088 + 45. (1.64197) BD ( 2) C 6- C 12 + ( 48.70%) 0.6979* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0049 0.0058 -0.0021 -0.0001 + 0.0863 -0.0014 0.0013 0.3499 -0.0030 + 0.0015 0.9322 0.0010 0.0060 0.0017 + -0.0008 0.0111 -0.0010 -0.0134 0.0010 + 0.0076 0.0001 0.0097 0.0006 -0.0134 + -0.0064 -0.0161 0.0045 0.0007 -0.0021 + 0.0015 + ( 51.30%) 0.7162* C 12 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0059 0.0046 -0.0035 -0.0001 + 0.0918 -0.0002 0.0003 0.3377 0.0045 + 0.0015 0.9363 0.0006 0.0035 0.0022 + -0.0009 0.0002 -0.0024 0.0142 -0.0015 + -0.0054 0.0009 -0.0086 0.0029 -0.0151 + -0.0027 -0.0137 0.0066 -0.0053 0.0019 + 0.0004 + 46. (1.97455) BD ( 1) C 7- C 8 + ( 49.85%) 0.7060* C 7 s( 35.69%)p 1.80( 64.14%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5973 -0.0098 0.0000 -0.0002 + 0.7551 -0.0248 0.0004 -0.2641 -0.0160 + 0.0037 0.0236 0.0084 -0.0016 -0.0242 + -0.0016 0.0042 0.0007 -0.0060 -0.0031 + 0.0137 -0.0045 -0.0196 -0.0018 -0.0019 + -0.0136 0.0050 -0.0013 -0.0014 0.0097 + -0.0119 + ( 50.15%) 0.7082* C 8 s( 36.02%)p 1.77( 63.77%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6001 -0.0110 0.0009 -0.0001 + -0.7355 0.0072 0.0048 0.3063 -0.0290 + 0.0029 -0.0439 0.0099 -0.0016 -0.0146 + 0.0034 -0.0015 -0.0018 -0.0028 -0.0011 + 0.0289 0.0013 -0.0226 -0.0017 0.0012 + 0.0141 -0.0052 -0.0010 0.0040 -0.0047 + 0.0150 + 47. (1.66173) BD ( 2) C 7- C 8 + ( 49.99%) 0.7070* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0008 0.0006 -0.0005 0.0000 + 0.0904 0.0016 0.0012 0.3436 0.0044 + 0.0035 0.9342 0.0127 0.0102 0.0014 + -0.0016 0.0078 -0.0048 -0.0116 0.0014 + 0.0053 -0.0011 0.0077 0.0002 -0.0130 + -0.0052 -0.0136 0.0056 -0.0007 0.0000 + 0.0015 + ( 50.01%) 0.7072* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0001 0.0004 -0.0003 0.0000 + 0.0871 0.0008 0.0007 0.3429 0.0047 + 0.0034 0.9347 0.0127 0.0096 -0.0064 + 0.0014 -0.0158 0.0041 -0.0043 -0.0018 + 0.0007 0.0012 0.0067 0.0008 -0.0138 + -0.0023 -0.0155 0.0032 -0.0044 0.0014 + -0.0003 + 48. (1.97928) BD ( 1) C 7- H 18 + ( 61.02%) 0.7812* C 7 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5303 0.0112 0.0018 0.0002 + -0.1348 -0.0059 0.0020 0.7888 0.0157 + -0.0052 -0.2776 -0.0048 0.0021 -0.0065 + 0.0010 0.0022 -0.0009 -0.0105 0.0021 + -0.0145 0.0053 -0.0076 -0.0004 0.0111 + 0.0024 -0.0079 0.0112 0.0022 0.0045 + -0.0069 + ( 38.98%) 0.6243* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0013 -0.0008 0.0045 -0.0264 + 0.0094 + 49. (1.98414) BD ( 1) C 8- C 9 + ( 49.76%) 0.7054* C 8 s( 35.61%)p 1.80( 64.17%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5967 -0.0054 -0.0043 -0.0001 + 0.1622 -0.0270 0.0035 -0.7407 0.0097 + 0.0014 0.2565 -0.0009 -0.0009 -0.0007 + 0.0054 -0.0005 -0.0022 -0.0236 -0.0009 + -0.0285 0.0006 -0.0156 -0.0005 -0.0113 + -0.0010 0.0077 -0.0123 -0.0043 -0.0091 + 0.0112 + ( 50.24%) 0.7088* C 9 s( 38.52%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6205 -0.0095 -0.0051 -0.0002 + -0.0769 -0.0121 0.0005 0.7342 -0.0172 + 0.0065 -0.2604 0.0075 -0.0025 -0.0116 + 0.0013 0.0029 0.0010 -0.0146 -0.0050 + -0.0151 0.0100 -0.0135 -0.0013 0.0112 + 0.0013 -0.0075 0.0132 0.0021 0.0043 + -0.0117 + 50. (1.97895) BD ( 1) C 8- H 19 + ( 61.52%) 0.7844* C 8 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5309 0.0123 0.0034 0.0001 + 0.6500 0.0166 -0.0055 0.4868 0.0066 + -0.0026 -0.2392 -0.0038 0.0015 0.0178 + -0.0043 -0.0085 0.0018 -0.0064 -0.0001 + 0.0051 -0.0017 -0.0089 0.0000 0.0101 + -0.0092 -0.0051 -0.0007 -0.0105 -0.0021 + 0.0093 + ( 38.48%) 0.6203* H 19 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0225 -0.0157 + 0.0079 + 51. (1.98350) BD ( 1) C 9-Br 10 + ( 48.87%) 0.6991* C 9 s( 22.85%)p 3.36( 76.72%)d 0.02( 0.34%) + f 0.00( 0.08%) + 0.0000 0.4775 0.0203 0.0112 0.0001 + 0.8193 0.0204 -0.0283 -0.3055 -0.0090 + 0.0099 0.0353 0.0016 -0.0009 -0.0294 + -0.0018 0.0020 0.0009 -0.0078 0.0043 + 0.0347 0.0027 -0.0348 0.0076 -0.0022 + -0.0200 0.0072 -0.0012 -0.0049 0.0095 + -0.0167 + ( 51.13%) 0.7151*Br 10 s( 13.75%)p 6.26( 86.01%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3695 0.0312 + 0.0000 0.0000 0.0000 -0.8667 -0.0433 + -0.0034 0.0000 0.0000 0.3243 0.0164 + 0.0011 0.0000 0.0000 -0.0392 -0.0020 + -0.0001 0.0000 -0.0273 -0.0025 -0.0013 + 0.0000 0.0033 -0.0003 0.0002 0.0000 + -0.0005 0.0004 0.0000 0.0000 0.0310 + 0.0031 0.0014 0.0000 -0.0228 0.0027 + -0.0009 0.0008 0.0072 -0.0027 -0.0007 + 0.0008 -0.0047 0.0087 + 52. (1.98124) BD ( 1) C 9- C 11 + ( 49.78%) 0.7055* C 9 s( 38.41%)p 1.60( 61.46%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6197 -0.0080 -0.0036 0.0000 + -0.5573 0.0035 -0.0016 -0.4984 0.0213 + -0.0025 0.2347 -0.0080 0.0010 0.0157 + -0.0108 -0.0096 -0.0044 -0.0094 -0.0024 + 0.0083 -0.0005 -0.0145 -0.0017 -0.0099 + 0.0072 0.0053 0.0006 0.0117 0.0063 + -0.0110 + ( 50.22%) 0.7087* C 11 s( 35.59%)p 1.80( 64.19%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5965 -0.0090 -0.0039 -0.0002 + 0.6328 -0.0225 0.0050 0.4378 0.0149 + -0.0028 -0.2214 -0.0026 0.0005 0.0290 + -0.0017 -0.0139 0.0010 -0.0179 -0.0027 + -0.0035 -0.0059 -0.0177 -0.0008 0.0105 + -0.0075 -0.0062 -0.0024 -0.0109 -0.0030 + 0.0147 + 53. (1.67945) BD ( 2) C 9- C 11 + ( 53.21%) 0.7294* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0008 0.0005 -0.0008 -0.0001 + 0.0876 -0.0004 0.0011 0.3415 -0.0001 + 0.0052 0.9352 0.0015 0.0145 -0.0007 + 0.0045 -0.0007 -0.0119 -0.0048 0.0003 + 0.0022 0.0012 0.0045 0.0019 -0.0159 + -0.0039 -0.0169 0.0053 -0.0035 0.0011 + 0.0007 + ( 46.79%) 0.6840* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0017 0.0013 -0.0012 0.0000 + 0.0913 0.0004 0.0009 0.3392 -0.0015 + 0.0029 0.9358 -0.0028 0.0086 0.0015 + -0.0027 0.0008 -0.0056 0.0146 -0.0024 + -0.0061 0.0005 -0.0097 0.0034 -0.0145 + -0.0046 -0.0143 0.0058 -0.0025 0.0006 + 0.0015 + 54. (1.97398) BD ( 1) C 11- C 12 + ( 49.42%) 0.7030* C 11 s( 35.90%)p 1.78( 63.89%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5991 -0.0065 -0.0015 -0.0001 + -0.7541 0.0184 0.0016 0.2629 0.0127 + -0.0033 -0.0228 -0.0075 0.0008 -0.0266 + -0.0002 0.0036 0.0003 -0.0050 -0.0015 + 0.0199 -0.0027 -0.0230 -0.0006 0.0020 + 0.0140 -0.0053 0.0014 0.0012 -0.0098 + 0.0126 + ( 50.58%) 0.7112* C 12 s( 36.77%)p 1.72( 63.10%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6063 -0.0113 -0.0037 -0.0001 + 0.7195 0.0026 0.0007 -0.3331 0.0164 + -0.0029 0.0457 -0.0067 0.0020 -0.0109 + 0.0065 -0.0011 -0.0023 -0.0010 -0.0007 + 0.0172 -0.0023 -0.0143 0.0010 -0.0013 + -0.0149 0.0060 0.0012 -0.0038 0.0054 + -0.0166 + 55. (1.97853) BD ( 1) C 11- H 20 + ( 61.74%) 0.7858* C 11 s( 28.34%)p 2.52( 71.56%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5322 0.0115 0.0053 0.0002 + 0.1393 0.0035 0.0003 -0.7888 -0.0150 + 0.0082 0.2714 0.0063 -0.0021 -0.0034 + 0.0031 0.0009 -0.0017 -0.0130 0.0011 + -0.0150 0.0057 -0.0090 -0.0005 -0.0114 + -0.0025 0.0086 -0.0113 -0.0026 -0.0056 + 0.0073 + ( 38.26%) 0.6185* H 20 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0009 -0.0057 0.0259 + -0.0084 + ---------------- non-Lewis ---------------------------------------------------- + 56. (0.00968) BD*( 1) N 1- C 2 + ( 42.67%) 0.6532* N 1 s( 46.29%)p 1.14( 52.99%)d 0.02( 0.70%) + f 0.00( 0.02%) + 0.0000 -0.6797 0.0311 0.0029 -0.0001 + -0.2160 0.0055 -0.0008 -0.4700 0.0119 + -0.0022 -0.5118 0.0135 -0.0019 -0.0270 + 0.0005 -0.0299 0.0006 -0.0660 0.0014 + 0.0239 -0.0005 -0.0209 0.0004 0.0024 + -0.0037 -0.0081 0.0062 -0.0071 0.0037 + 0.0012 + ( 57.33%) -0.7572* C 2 s( 48.35%)p 1.07( 51.50%)d 0.00( 0.07%) + f 0.00( 0.07%) + 0.0000 -0.6928 0.0592 -0.0008 0.0002 + 0.2005 -0.0137 -0.0016 0.4545 -0.0302 + -0.0028 0.5158 -0.0339 -0.0041 -0.0081 + 0.0019 -0.0094 0.0019 -0.0205 0.0047 + 0.0072 -0.0019 -0.0074 0.0014 -0.0046 + 0.0072 0.0164 -0.0123 0.0138 -0.0071 + -0.0025 + 57. (0.03015) BD*( 2) N 1- C 2 + ( 45.34%) 0.6734* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.43%) + f 0.00( 0.02%) + 0.0000 0.0024 -0.0026 0.0002 0.0000 + 0.3707 -0.0043 -0.0002 -0.7563 0.0075 + 0.0006 0.5348 -0.0068 -0.0003 0.0014 + 0.0000 0.0271 0.0008 -0.0124 -0.0004 + 0.0390 0.0010 0.0430 0.0011 0.0069 + 0.0057 0.0045 0.0074 0.0024 0.0022 + 0.0052 + ( 54.66%) -0.7393* C 2 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.07%) + f 0.00( 0.09%) + 0.0000 0.0041 -0.0058 0.0017 0.0000 + 0.3695 0.0067 -0.0033 -0.7604 -0.0154 + 0.0043 0.5322 0.0071 -0.0045 -0.0007 + -0.0005 -0.0111 0.0010 0.0054 0.0000 + -0.0148 0.0041 -0.0174 0.0018 0.0146 + 0.0123 0.0098 0.0158 0.0051 0.0048 + 0.0115 + 58. (0.03070) BD*( 3) N 1- C 2 + ( 45.17%) 0.6721* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.43%) + f 0.00( 0.02%) + 0.0000 0.0054 -0.0007 0.0001 0.0000 + -0.8789 0.0095 0.0005 -0.1052 0.0010 + 0.0001 0.4603 -0.0054 -0.0002 -0.0387 + -0.0010 -0.0327 -0.0008 0.0149 0.0003 + -0.0118 -0.0004 0.0371 0.0009 0.0059 + -0.0014 0.0067 -0.0046 -0.0075 0.0044 + -0.0038 + ( 54.83%) -0.7404* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.07%) + f 0.00( 0.09%) + 0.0000 0.0036 -0.0023 -0.0004 0.0000 + -0.8845 -0.0167 0.0058 -0.1150 -0.0016 + 0.0003 0.4500 0.0056 -0.0024 0.0159 + -0.0008 0.0126 -0.0039 -0.0053 0.0017 + 0.0051 0.0011 -0.0148 0.0021 0.0126 + -0.0034 0.0141 -0.0096 -0.0160 0.0096 + -0.0079 + 59. (0.03538) BD*( 1) C 2- C 3 + ( 50.45%) 0.7103* C 2 s( 52.02%)p 0.92( 47.83%)d 0.00( 0.05%) + f 0.00( 0.10%) + 0.0000 0.7195 0.0496 0.0004 0.0000 + 0.1958 0.0002 0.0056 0.4434 0.0016 + 0.0132 0.4928 -0.0093 0.0127 0.0058 + 0.0038 0.0064 0.0048 0.0151 0.0101 + -0.0059 -0.0047 0.0047 0.0028 -0.0055 + 0.0084 0.0189 -0.0153 0.0160 -0.0082 + -0.0025 + ( 49.55%) -0.7039* C 3 s( 24.15%)p 3.13( 75.70%)d 0.01( 0.14%) + f 0.00( 0.01%) + 0.0000 0.4914 0.0066 -0.0032 -0.0008 + -0.2469 0.0005 -0.0040 -0.5639 -0.0023 + -0.0065 -0.6148 0.0058 -0.0005 0.0107 + -0.0004 0.0119 0.0009 0.0293 0.0017 + -0.0085 0.0016 0.0145 0.0036 0.0038 + -0.0002 -0.0066 0.0001 -0.0048 0.0045 + 0.0048 + 60. (0.01677) BD*( 1) C 3- C 4 + ( 47.25%) 0.6874* C 3 s( 26.05%)p 2.84( 73.86%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 -0.5103 0.0092 -0.0023 -0.0002 + 0.5934 0.0096 0.0018 -0.6160 0.0079 + 0.0050 -0.0806 -0.0130 -0.0090 0.0181 + -0.0034 -0.0025 -0.0017 0.0043 0.0034 + 0.0046 0.0020 0.0179 0.0017 -0.0019 + -0.0001 0.0097 0.0017 0.0060 -0.0057 + -0.0037 + ( 52.75%) -0.7263* C 4 s( 25.51%)p 2.91( 74.36%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5050 -0.0087 -0.0027 0.0002 + -0.5090 -0.0063 0.0069 0.6933 -0.0164 + -0.0033 0.0577 0.0086 -0.0033 0.0260 + -0.0017 0.0106 0.0054 -0.0024 0.0003 + 0.0040 -0.0027 0.0166 0.0004 -0.0064 + 0.0007 -0.0077 0.0013 0.0015 0.0075 + 0.0047 + 61. (0.02697) BD*( 1) C 3- C 12 + ( 47.97%) 0.6926* C 3 s( 27.06%)p 2.69( 72.84%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 -0.5202 0.0030 -0.0010 0.0001 + -0.7632 -0.0112 -0.0021 -0.3293 0.0085 + 0.0023 0.1932 -0.0040 -0.0067 -0.0137 + 0.0019 0.0166 0.0022 0.0042 0.0002 + -0.0110 0.0039 0.0118 0.0012 -0.0025 + 0.0010 0.0099 0.0010 0.0035 -0.0026 + -0.0069 + ( 52.03%) -0.7213* C 12 s( 29.38%)p 2.40( 70.50%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 -0.5419 0.0015 -0.0075 0.0001 + 0.6767 0.0166 -0.0133 0.4436 -0.0080 + -0.0024 -0.2229 0.0039 -0.0011 -0.0148 + 0.0068 0.0073 -0.0031 0.0053 -0.0013 + -0.0122 0.0010 0.0164 0.0024 0.0086 + -0.0118 -0.0045 -0.0038 -0.0089 0.0014 + 0.0118 + 62. (0.02092) BD*( 1) C 3- H 13 + ( 37.27%) 0.6105* C 3 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.06%) + f 0.00( 0.01%) + 0.0000 -0.4761 -0.0041 0.0004 -0.0004 + -0.0572 0.0033 0.0010 0.4386 -0.0072 + -0.0035 -0.7595 0.0068 -0.0011 0.0000 + -0.0002 -0.0037 -0.0002 0.0189 -0.0030 + 0.0096 0.0002 -0.0103 0.0024 -0.0027 + 0.0002 0.0069 0.0016 0.0029 -0.0042 + -0.0055 + ( 62.73%) -0.7920* H 13 s( 99.88%)p 0.00( 0.12%) + -0.9994 0.0029 0.0004 0.0025 -0.0168 + 0.0295 + 63. (0.00760) BD*( 1) C 4- C 5 + ( 50.05%) 0.7075* C 4 s( 27.28%)p 2.66( 72.59%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5222 0.0089 -0.0005 0.0001 + 0.2663 0.0141 -0.0080 0.6193 -0.0141 + 0.0017 -0.5206 0.0034 0.0010 0.0103 + -0.0020 -0.0194 -0.0051 -0.0222 0.0005 + -0.0043 0.0043 -0.0007 -0.0019 0.0082 + 0.0020 0.0070 0.0005 -0.0053 -0.0066 + -0.0035 + ( 49.95%) -0.7067* C 5 s( 26.33%)p 2.79( 73.54%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5131 -0.0108 -0.0013 0.0001 + -0.3744 -0.0152 -0.0066 -0.5781 0.0071 + 0.0048 0.5105 0.0049 0.0006 0.0059 + -0.0051 -0.0087 0.0020 -0.0285 -0.0027 + -0.0112 -0.0012 -0.0030 -0.0025 -0.0077 + -0.0065 -0.0038 -0.0066 0.0028 0.0054 + -0.0031 + 64. (0.00861) BD*( 1) C 4- H 14 + ( 38.67%) 0.6218* C 4 s( 24.42%)p 3.09( 75.50%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4941 0.0034 0.0023 -0.0001 + 0.8174 0.0078 0.0062 0.2248 0.0049 + -0.0022 0.1902 0.0042 -0.0038 -0.0124 + 0.0007 -0.0122 -0.0015 -0.0055 -0.0008 + -0.0158 0.0039 0.0098 -0.0017 -0.0054 + -0.0037 -0.0062 0.0008 0.0015 0.0068 + 0.0044 + ( 61.33%) -0.7832* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0011 0.0001 -0.0308 -0.0082 + -0.0058 + 65. (0.01077) BD*( 1) C 4- H 15 + ( 39.36%) 0.6274* C 4 s( 22.71%)p 3.40( 77.19%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4765 0.0113 -0.0004 0.0001 + -0.0157 -0.0098 0.0066 -0.2891 -0.0029 + -0.0011 -0.8294 -0.0051 -0.0031 -0.0019 + -0.0006 -0.0087 -0.0044 -0.0138 0.0015 + 0.0010 -0.0001 -0.0230 0.0019 -0.0060 + 0.0002 -0.0066 0.0001 0.0027 0.0054 + 0.0033 + ( 60.64%) -0.7787* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0016 0.0001 0.0000 0.0105 + 0.0306 + 66. (0.01861) BD*( 1) C 5- C 6 + ( 50.14%) 0.7081* C 5 s( 27.46%)p 2.64( 72.41%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5240 0.0043 -0.0021 0.0002 + -0.8434 -0.0094 0.0038 0.1076 -0.0115 + -0.0040 0.0302 0.0070 0.0003 0.0114 + 0.0021 -0.0002 -0.0010 0.0068 0.0048 + -0.0238 0.0018 0.0175 0.0012 0.0052 + 0.0072 0.0021 0.0051 -0.0004 -0.0069 + 0.0052 + ( 49.86%) -0.7061* C 6 s( 30.82%)p 2.24( 69.06%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 -0.5551 -0.0010 -0.0035 0.0001 + 0.7956 0.0136 -0.0094 -0.2381 0.0141 + -0.0049 0.0187 -0.0088 0.0028 0.0041 + -0.0057 0.0026 0.0026 0.0027 0.0030 + -0.0199 0.0021 0.0142 0.0004 0.0011 + -0.0165 0.0032 -0.0015 -0.0039 0.0122 + -0.0086 + 67. (0.01709) BD*( 1) C 5- H 16 + ( 38.81%) 0.6230* C 5 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4748 -0.0099 -0.0005 0.0001 + 0.3336 0.0023 0.0025 0.0782 -0.0078 + -0.0035 0.8099 -0.0042 -0.0007 -0.0019 + -0.0009 -0.0135 0.0027 -0.0101 -0.0031 + -0.0011 0.0012 -0.0228 0.0009 0.0048 + 0.0072 0.0012 0.0051 -0.0018 -0.0045 + 0.0030 + ( 61.19%) -0.7822* H 16 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0032 0.0000 -0.0115 -0.0023 + -0.0290 + 68. (0.01139) BD*( 1) C 5- H 17 + ( 38.85%) 0.6233* C 5 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4855 -0.0030 0.0013 -0.0001 + 0.1886 0.0022 0.0042 -0.8041 0.0093 + -0.0038 -0.2847 0.0063 0.0000 0.0055 + -0.0031 0.0024 0.0000 -0.0171 -0.0009 + 0.0181 -0.0023 0.0068 -0.0026 0.0054 + 0.0041 0.0047 0.0039 0.0005 -0.0070 + 0.0038 + ( 61.15%) -0.7820* H 17 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0015 0.0001 -0.0069 0.0292 + 0.0094 + 69. (0.01980) BD*( 1) C 6- C 7 + ( 49.05%) 0.7004* C 6 s( 36.43%)p 1.74( 63.43%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 -0.6035 0.0120 0.0018 0.0001 + -0.5752 -0.0118 0.0030 -0.4944 0.0158 + -0.0034 0.2420 -0.0048 0.0004 -0.0188 + 0.0044 0.0107 -0.0011 0.0076 -0.0006 + -0.0108 -0.0029 0.0118 0.0008 -0.0100 + 0.0087 0.0047 0.0020 0.0134 0.0074 + -0.0128 + ( 50.95%) -0.7138* C 7 s( 36.04%)p 1.77( 63.78%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 -0.6003 0.0037 0.0018 0.0000 + 0.6327 -0.0262 -0.0022 0.4338 0.0061 + -0.0039 -0.2203 0.0009 0.0021 -0.0264 + 0.0006 0.0135 -0.0002 0.0145 0.0023 + -0.0033 0.0027 0.0165 0.0017 0.0092 + -0.0069 -0.0053 -0.0029 -0.0093 -0.0009 + 0.0139 + 70. (0.02826) BD*( 1) C 6- C 12 + ( 50.22%) 0.7086* C 6 s( 32.57%)p 2.07( 67.27%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.5706 -0.0093 0.0010 -0.0002 + -0.1651 0.0018 -0.0016 0.7579 -0.0054 + 0.0000 -0.2662 0.0016 0.0003 0.0108 + -0.0007 -0.0022 0.0014 0.0189 0.0006 + 0.0179 -0.0047 0.0184 0.0045 0.0109 + 0.0022 -0.0077 0.0126 0.0033 0.0050 + -0.0098 + ( 49.78%) -0.7056* C 12 s( 33.67%)p 1.97( 66.17%)d 0.00( 0.11%) + f 0.00( 0.05%) + 0.0000 -0.5802 -0.0097 0.0027 -0.0001 + 0.1204 0.0020 -0.0019 -0.7593 0.0024 + -0.0053 0.2657 -0.0028 0.0015 0.0054 + -0.0021 -0.0003 0.0019 0.0208 0.0007 + 0.0176 -0.0061 0.0170 0.0029 -0.0113 + -0.0023 0.0083 -0.0115 -0.0044 -0.0081 + 0.0088 + 71. (0.35937) BD*( 2) C 6- C 12 + ( 51.30%) 0.7162* C 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0049 0.0058 -0.0021 -0.0001 + 0.0863 -0.0014 0.0013 0.3499 -0.0030 + 0.0015 0.9322 0.0010 0.0060 0.0017 + -0.0008 0.0111 -0.0010 -0.0134 0.0010 + 0.0076 0.0001 0.0097 0.0006 -0.0134 + -0.0064 -0.0161 0.0045 0.0007 -0.0021 + 0.0015 + ( 48.70%) -0.6979* C 12 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0059 0.0046 -0.0035 -0.0001 + 0.0918 -0.0002 0.0003 0.3377 0.0045 + 0.0015 0.9363 0.0006 0.0035 0.0022 + -0.0009 0.0002 -0.0024 0.0142 -0.0015 + -0.0054 0.0009 -0.0086 0.0029 -0.0151 + -0.0027 -0.0137 0.0066 -0.0053 0.0019 + 0.0004 + 72. (0.01379) BD*( 1) C 7- C 8 + ( 50.15%) 0.7082* C 7 s( 35.69%)p 1.80( 64.14%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.5973 0.0098 0.0000 0.0002 + -0.7551 0.0248 -0.0004 0.2641 0.0160 + -0.0037 -0.0236 -0.0084 0.0016 0.0242 + 0.0016 -0.0042 -0.0007 0.0060 0.0031 + -0.0137 0.0045 0.0196 0.0018 0.0019 + 0.0136 -0.0050 0.0013 0.0014 -0.0097 + 0.0119 + ( 49.85%) -0.7060* C 8 s( 36.02%)p 1.77( 63.77%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6001 0.0110 -0.0009 0.0001 + 0.7355 -0.0072 -0.0048 -0.3063 0.0290 + -0.0029 0.0439 -0.0099 0.0016 0.0146 + -0.0034 0.0015 0.0018 0.0028 0.0011 + -0.0289 -0.0013 0.0226 0.0017 -0.0012 + -0.0141 0.0052 0.0010 -0.0040 0.0047 + -0.0150 + 73. (0.32275) BD*( 2) C 7- C 8 + ( 50.01%) 0.7072* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0008 0.0006 -0.0005 0.0000 + 0.0904 0.0016 0.0012 0.3436 0.0044 + 0.0035 0.9342 0.0127 0.0102 0.0014 + -0.0016 0.0078 -0.0048 -0.0116 0.0014 + 0.0053 -0.0011 0.0077 0.0002 -0.0130 + -0.0052 -0.0136 0.0056 -0.0007 0.0000 + 0.0015 + ( 49.99%) -0.7070* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0001 0.0004 -0.0003 0.0000 + 0.0871 0.0008 0.0007 0.3429 0.0047 + 0.0034 0.9347 0.0127 0.0096 -0.0064 + 0.0014 -0.0158 0.0041 -0.0043 -0.0018 + 0.0007 0.0012 0.0067 0.0008 -0.0138 + -0.0023 -0.0155 0.0032 -0.0044 0.0014 + -0.0003 + 74. (0.01350) BD*( 1) C 7- H 18 + ( 38.98%) 0.6243* C 7 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5303 -0.0112 -0.0018 -0.0002 + 0.1348 0.0059 -0.0020 -0.7888 -0.0157 + 0.0052 0.2776 0.0048 -0.0021 0.0065 + -0.0010 -0.0022 0.0009 0.0105 -0.0021 + 0.0145 -0.0053 0.0076 0.0004 -0.0111 + -0.0024 0.0079 -0.0112 -0.0022 -0.0045 + 0.0069 + ( 61.02%) -0.7812* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0013 0.0008 -0.0045 0.0264 + -0.0094 + 75. (0.02685) BD*( 1) C 8- C 9 + ( 50.24%) 0.7088* C 8 s( 35.61%)p 1.80( 64.17%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 -0.5967 0.0054 0.0043 0.0001 + -0.1622 0.0270 -0.0035 0.7407 -0.0097 + -0.0014 -0.2565 0.0009 0.0009 0.0007 + -0.0054 0.0005 0.0022 0.0236 0.0009 + 0.0285 -0.0006 0.0156 0.0005 0.0113 + 0.0010 -0.0077 0.0123 0.0043 0.0091 + -0.0112 + ( 49.76%) -0.7054* C 9 s( 38.52%)p 1.59( 61.34%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6205 0.0095 0.0051 0.0002 + 0.0769 0.0121 -0.0005 -0.7342 0.0172 + -0.0065 0.2604 -0.0075 0.0025 0.0116 + -0.0013 -0.0029 -0.0010 0.0146 0.0050 + 0.0151 -0.0100 0.0135 0.0013 -0.0112 + -0.0013 0.0075 -0.0132 -0.0021 -0.0043 + 0.0117 + 76. (0.01285) BD*( 1) C 8- H 19 + ( 38.48%) 0.6203* C 8 s( 28.21%)p 2.54( 71.70%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5309 -0.0123 -0.0034 -0.0001 + -0.6500 -0.0166 0.0055 -0.4868 -0.0066 + 0.0026 0.2392 0.0038 -0.0015 -0.0178 + 0.0043 0.0085 -0.0018 0.0064 0.0001 + -0.0051 0.0017 0.0089 0.0000 -0.0101 + 0.0092 0.0051 0.0007 0.0105 0.0021 + -0.0093 + ( 61.52%) -0.7844* H 19 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0225 0.0157 + -0.0079 + 77. (0.02873) BD*( 1) C 9-Br 10 + ( 51.13%) 0.7151* C 9 s( 22.85%)p 3.36( 76.72%)d 0.02( 0.34%) + f 0.00( 0.08%) + 0.0000 0.4775 0.0203 0.0112 0.0001 + 0.8193 0.0204 -0.0283 -0.3055 -0.0090 + 0.0099 0.0353 0.0016 -0.0009 -0.0294 + -0.0018 0.0020 0.0009 -0.0078 0.0043 + 0.0347 0.0027 -0.0348 0.0076 -0.0022 + -0.0200 0.0072 -0.0012 -0.0049 0.0095 + -0.0167 + ( 48.87%) -0.6991*Br 10 s( 13.75%)p 6.26( 86.01%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3695 0.0312 + 0.0000 0.0000 0.0000 -0.8667 -0.0433 + -0.0034 0.0000 0.0000 0.3243 0.0164 + 0.0011 0.0000 0.0000 -0.0392 -0.0020 + -0.0001 0.0000 -0.0273 -0.0025 -0.0013 + 0.0000 0.0033 -0.0003 0.0002 0.0000 + -0.0005 0.0004 0.0000 0.0000 0.0310 + 0.0031 0.0014 0.0000 -0.0228 0.0027 + -0.0009 0.0008 0.0072 -0.0027 -0.0007 + 0.0008 -0.0047 0.0087 + 78. (0.02577) BD*( 1) C 9- C 11 + ( 50.22%) 0.7087* C 9 s( 38.41%)p 1.60( 61.46%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6197 -0.0080 -0.0036 0.0000 + -0.5573 0.0035 -0.0016 -0.4984 0.0213 + -0.0025 0.2347 -0.0080 0.0010 0.0157 + -0.0108 -0.0096 -0.0044 -0.0094 -0.0024 + 0.0083 -0.0005 -0.0145 -0.0017 -0.0099 + 0.0072 0.0053 0.0006 0.0117 0.0063 + -0.0110 + ( 49.78%) -0.7055* C 11 s( 35.59%)p 1.80( 64.19%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5965 -0.0090 -0.0039 -0.0002 + 0.6328 -0.0225 0.0050 0.4378 0.0149 + -0.0028 -0.2214 -0.0026 0.0005 0.0290 + -0.0017 -0.0139 0.0010 -0.0179 -0.0027 + -0.0035 -0.0059 -0.0177 -0.0008 0.0105 + -0.0075 -0.0062 -0.0024 -0.0109 -0.0030 + 0.0147 + 79. (0.38040) BD*( 2) C 9- C 11 + ( 46.79%) 0.6840* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0008 -0.0005 0.0008 0.0001 + -0.0876 0.0004 -0.0011 -0.3415 0.0001 + -0.0052 -0.9352 -0.0015 -0.0145 0.0007 + -0.0045 0.0007 0.0119 0.0048 -0.0003 + -0.0022 -0.0012 -0.0045 -0.0019 0.0159 + 0.0039 0.0169 -0.0053 0.0035 -0.0011 + -0.0007 + ( 53.21%) -0.7294* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0017 -0.0013 0.0012 0.0000 + -0.0913 -0.0004 -0.0009 -0.3392 0.0015 + -0.0029 -0.9358 0.0028 -0.0086 -0.0015 + 0.0027 -0.0008 0.0056 -0.0146 0.0024 + 0.0061 -0.0005 0.0097 -0.0034 0.0145 + 0.0046 0.0143 -0.0058 0.0025 -0.0006 + -0.0015 + 80. (0.02155) BD*( 1) C 11- C 12 + ( 50.58%) 0.7112* C 11 s( 35.90%)p 1.78( 63.89%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 -0.5991 0.0065 0.0015 0.0001 + 0.7541 -0.0184 -0.0016 -0.2629 -0.0127 + 0.0033 0.0228 0.0075 -0.0008 0.0266 + 0.0002 -0.0036 -0.0003 0.0050 0.0015 + -0.0199 0.0027 0.0230 0.0006 -0.0020 + -0.0140 0.0053 -0.0014 -0.0012 0.0098 + -0.0126 + ( 49.42%) -0.7030* C 12 s( 36.77%)p 1.72( 63.10%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 -0.6063 0.0113 0.0037 0.0001 + -0.7195 -0.0026 -0.0007 0.3331 -0.0164 + 0.0029 -0.0457 0.0067 -0.0020 0.0109 + -0.0065 0.0011 0.0023 0.0010 0.0007 + -0.0172 0.0023 0.0143 -0.0010 0.0013 + 0.0149 -0.0060 -0.0012 0.0038 -0.0054 + 0.0166 + 81. (0.01465) BD*( 1) C 11- H 20 + ( 38.26%) 0.6185* C 11 s( 28.34%)p 2.52( 71.56%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5322 -0.0115 -0.0053 -0.0002 + -0.1393 -0.0035 -0.0003 0.7888 0.0150 + -0.0082 -0.2714 -0.0063 0.0021 0.0034 + -0.0031 -0.0009 0.0017 0.0130 -0.0011 + 0.0150 -0.0057 0.0090 0.0005 0.0114 + 0.0025 -0.0086 0.0113 0.0026 0.0056 + -0.0073 + ( 61.74%) -0.7858* H 20 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0009 0.0057 -0.0259 + 0.0084 + 82. (0.00300) RY ( 1) N 1 s( 91.48%)p 0.08( 7.21%)d 0.01( 1.31%) + f 0.00( 0.00%) + 0.0000 0.0174 0.9549 -0.0516 0.0011 + 0.0122 0.0608 0.0586 0.0248 0.1132 + 0.1205 0.0306 0.1239 0.1433 -0.0376 + -0.0046 -0.0312 -0.0063 -0.0947 -0.0108 + 0.0317 0.0041 -0.0227 -0.0043 -0.0012 + -0.0005 -0.0033 0.0020 0.0000 -0.0006 + -0.0006 + 83. (0.00021) RY ( 2) N 1 s( 0.01%)p 1.00( 88.62%)d 0.09( 8.27%) + f 0.03( 3.10%) + 0.0000 -0.0002 0.0089 -0.0009 0.0013 + 0.0076 -0.8892 -0.0791 -0.0002 0.1255 + 0.0095 -0.0042 0.2690 0.0325 -0.0950 + 0.0597 -0.1810 0.0716 0.0726 -0.0379 + -0.0678 0.0401 0.1305 -0.0480 0.0539 + -0.0536 0.0730 -0.0856 -0.0932 0.0307 + -0.0541 + 84. (0.00011) RY ( 3) N 1 s( 0.27%)p99.99( 94.92%)d 5.29( 1.45%) + f12.25( 3.36%) + 0.0000 -0.0099 0.0497 -0.0095 -0.0088 + 0.0045 0.0036 0.0220 -0.0031 -0.8973 + -0.0536 0.0059 0.3609 0.1018 -0.0122 + 0.0136 -0.0618 -0.0120 0.0405 0.0095 + 0.0436 -0.0438 0.0120 -0.0672 0.0981 + 0.0551 0.1008 0.0671 -0.0005 0.0510 + 0.0604 + 85. (0.00004) RY ( 4) N 1 s( 4.80%)p18.31( 87.84%)d 1.39( 6.69%) + f 0.14( 0.67%) + 86. (0.00002) RY ( 5) N 1 s( 0.03%)p99.99( 11.15%)d99.99( 85.37%) + f99.99( 3.45%) + 87. (0.00001) RY ( 6) N 1 s( 30.68%)p 1.18( 36.29%)d 0.98( 29.97%) + f 0.10( 3.05%) + 88. (0.00000) RY ( 7) N 1 s( 4.79%)p 1.33( 6.36%)d17.29( 82.90%) + f 1.24( 5.94%) + 89. (0.00001) RY ( 8) N 1 s( 0.36%)p10.83( 3.94%)d99.99( 93.24%) + f 6.74( 2.45%) + 90. (0.00000) RY ( 9) N 1 s( 6.96%)p 6.96( 48.43%)d 3.29( 22.92%) + f 3.12( 21.70%) + 91. (0.00000) RY (10) N 1 s( 3.67%)p10.32( 37.91%)d13.92( 51.14%) + f 1.98( 7.27%) + 92. (0.00000) RY (11) N 1 s( 46.76%)p 0.48( 22.51%)d 0.52( 24.12%) + f 0.14( 6.62%) + 93. (0.00000) RY (12) N 1 s( 1.99%)p19.09( 37.91%)d17.75( 35.24%) + f12.53( 24.87%) + 94. (0.00000) RY (13) N 1 s( 10.14%)p 2.00( 20.29%)d 5.52( 56.04%) + f 1.33( 13.53%) + 95. (0.00000) RY (14) N 1 s( 0.04%)p34.21( 1.45%)d99.99( 77.07%) + f99.99( 21.44%) + 96. (0.00000) RY (15) N 1 s( 26.18%)p 1.05( 27.55%)d 1.25( 32.63%) + f 0.52( 13.65%) + 97. (0.00000) RY (16) N 1 s( 0.02%)p23.17( 0.49%)d99.99( 90.86%) + f99.99( 8.63%) + 98. (0.00000) RY (17) N 1 s( 26.78%)p 0.13( 3.57%)d 0.76( 20.48%) + f 1.84( 49.17%) + 99. (0.00000) RY (18) N 1 s( 0.06%)p23.02( 1.48%)d99.99( 95.06%) + f52.80( 3.40%) + 100. (0.00000) RY (19) N 1 s( 2.02%)p 2.55( 5.16%)d26.29( 53.18%) + f19.59( 39.64%) + 101. (0.00000) RY (20) N 1 s( 7.46%)p 1.43( 10.66%)d 3.08( 22.96%) + f 7.90( 58.93%) + 102. (0.00000) RY (21) N 1 s( 2.57%)p 5.93( 15.24%)d 7.96( 20.44%) + f24.03( 61.75%) + 103. (0.00000) RY (22) N 1 s( 22.75%)p 0.50( 11.32%)d 0.48( 11.00%) + f 2.41( 54.92%) + 104. (0.00000) RY (23) N 1 s( 8.79%)p 1.64( 14.43%)d 0.95( 8.33%) + f 7.79( 68.46%) + 105. (0.00000) RY (24) N 1 s( 0.09%)p 1.73( 0.16%)d82.71( 7.82%) + f99.99( 91.92%) + 106. (0.00000) RY (25) N 1 s( 0.19%)p 0.67( 0.13%)d20.09( 3.84%) + f99.99( 95.84%) + 107. (0.00000) RY (26) N 1 s( 1.16%)p 5.75( 6.70%)d48.04( 55.95%) + f31.07( 36.19%) + 108. (0.01806) RY ( 1) C 2 s( 27.32%)p 2.61( 71.34%)d 0.01( 0.27%) + f 0.04( 1.07%) + 0.0000 0.0262 0.5214 0.0241 -0.0048 + -0.0212 -0.2459 -0.0049 -0.0502 -0.5133 + -0.0052 -0.0551 -0.6192 -0.0044 0.0005 + 0.0123 0.0031 0.0199 0.0058 0.0409 + -0.0020 -0.0160 0.0034 0.0137 -0.0165 + 0.0285 0.0630 -0.0471 0.0522 -0.0247 + -0.0071 + 109. (0.00184) RY ( 2) C 2 s( 23.03%)p 2.90( 66.82%)d 0.43( 9.81%) + f 0.01( 0.33%) + 0.0000 -0.0105 0.4721 -0.0791 0.0322 + 0.0024 -0.1968 0.0553 -0.0394 0.7672 + -0.0027 -0.0065 -0.1580 0.1062 0.0270 + 0.0147 0.1305 0.0060 -0.0985 -0.0310 + 0.1778 -0.0679 0.1820 0.0114 -0.0207 + -0.0163 -0.0175 -0.0370 0.0133 -0.0194 + -0.0201 + 110. (0.00131) RY ( 3) C 2 s( 3.35%)p22.26( 74.61%)d 6.47( 21.69%) + f 0.10( 0.35%) + 0.0000 -0.0051 0.1828 -0.0012 0.0088 + -0.0305 0.8115 -0.1683 -0.0099 0.0710 + 0.0239 0.0026 -0.2177 0.0718 -0.2884 + -0.0198 -0.2103 0.0627 0.0792 -0.0345 + -0.1264 -0.0925 0.2289 0.0280 -0.0098 + 0.0301 -0.0178 -0.0071 0.0297 -0.0218 + -0.0274 + 111. (0.00050) RY ( 4) C 2 s( 38.36%)p 0.77( 29.53%)d 0.70( 26.79%) + f 0.14( 5.32%) + 0.0000 -0.0076 0.5493 -0.2849 0.0249 + -0.0109 0.0867 -0.0200 -0.0093 -0.0613 + 0.1546 -0.0387 0.5034 0.0678 0.0443 + -0.0545 -0.1162 -0.0001 0.0644 0.2000 + -0.1833 0.1438 -0.3862 0.0437 0.0302 + 0.0576 0.2042 -0.0149 0.0419 0.0359 + 0.0634 + 112. (0.00020) RY ( 5) C 2 s( 2.95%)p 5.28( 15.59%)d25.26( 74.51%) + f 2.36( 6.95%) + 0.0000 -0.0009 0.1483 -0.0827 0.0259 + 0.0018 0.1435 0.0307 -0.0103 -0.2334 + -0.0466 -0.0064 0.2764 0.0333 0.2792 + 0.3683 0.2562 0.0600 -0.2287 -0.3457 + 0.1185 -0.4213 0.1620 0.2696 0.1046 + 0.0739 -0.0646 -0.0335 0.1215 -0.1534 + -0.0978 + 113. (0.00012) RY ( 6) C 2 s( 0.49%)p33.40( 16.29%)d99.99( 68.18%) + f30.86( 15.05%) + 0.0000 -0.0013 0.0677 0.0115 -0.0124 + 0.0061 -0.2012 0.1297 -0.0086 -0.1493 + -0.0291 0.0019 0.2649 0.1100 -0.3969 + -0.5142 0.0548 0.1569 0.0132 0.0459 + -0.0454 -0.3391 0.3275 0.0755 0.0526 + 0.0016 0.0293 -0.1785 -0.2226 0.1133 + -0.2294 + 114. (0.00008) RY ( 7) C 2 s( 56.12%)p 0.28( 15.77%)d 0.18( 10.03%) + f 0.32( 18.08%) + 115. (0.00005) RY ( 8) C 2 s( 6.08%)p 2.33( 14.19%)d11.64( 70.82%) + f 1.47( 8.91%) + 116. (0.00002) RY ( 9) C 2 s( 0.69%)p24.61( 16.95%)d99.99( 69.88%) + f18.12( 12.48%) + 117. (0.00002) RY (10) C 2 s( 0.44%)p92.44( 40.26%)d80.25( 34.95%) + f55.92( 24.35%) + 118. (0.00001) RY (11) C 2 s( 4.00%)p 1.85( 7.40%)d16.86( 67.44%) + f 5.29( 21.16%) + 119. (0.00001) RY (12) C 2 s( 2.39%)p11.62( 27.75%)d14.97( 35.74%) + f14.29( 34.12%) + 120. (0.00001) RY (13) C 2 s( 11.42%)p 1.40( 16.01%)d 5.42( 61.82%) + f 0.94( 10.75%) + 121. (0.00000) RY (14) C 2 s( 12.35%)p 3.35( 41.38%)d 2.19( 27.03%) + f 1.56( 19.23%) + 122. (0.00000) RY (15) C 2 s( 10.14%)p 3.98( 40.36%)d 1.93( 19.62%) + f 2.95( 29.87%) + 123. (0.00000) RY (16) C 2 s( 2.61%)p 3.64( 9.51%)d14.99( 39.17%) + f18.64( 48.71%) + 124. (0.00000) RY (17) C 2 s( 2.98%)p 0.48( 1.42%)d14.87( 44.26%) + f17.25( 51.35%) + 125. (0.00000) RY (18) C 2 s( 58.86%)p 0.05( 3.08%)d 0.32( 18.70%) + f 0.33( 19.36%) + 126. (0.00000) RY (19) C 2 s( 2.74%)p 7.51( 20.60%)d15.23( 41.81%) + f12.70( 34.84%) + 127. (0.00000) RY (20) C 2 s( 0.35%)p21.08( 7.31%)d92.94( 32.24%) + f99.99( 60.10%) + 128. (0.00000) RY (21) C 2 s( 10.26%)p 0.16( 1.68%)d 4.07( 41.78%) + f 4.51( 46.29%) + 129. (0.00000) RY (22) C 2 s( 0.41%)p 2.46( 1.02%)d86.26( 35.77%) + f99.99( 62.79%) + 130. (0.00000) RY (23) C 2 s( 8.62%)p 1.90( 16.34%)d 4.42( 38.06%) + f 4.29( 36.98%) + 131. (0.00000) RY (24) C 2 s( 0.38%)p10.55( 3.96%)d99.99( 56.92%) + f99.99( 38.74%) + 132. (0.00000) RY (25) C 2 s( 3.50%)p 8.27( 28.98%)d 7.80( 27.34%) + f11.46( 40.18%) + 133. (0.00000) RY (26) C 2 s( 9.79%)p 1.31( 12.84%)d 2.56( 25.10%) + f 5.34( 52.28%) + 134. (0.00279) RY ( 1) C 3 s( 0.28%)p99.99( 91.56%)d26.62( 7.49%) + f 2.38( 0.67%) + 0.0000 0.0093 0.0497 -0.0160 -0.0016 + -0.0009 -0.2256 0.0072 0.0123 0.6268 + 0.0376 -0.0173 -0.6728 0.1311 -0.0420 + -0.0511 -0.0003 -0.0480 -0.1262 0.1633 + -0.0524 0.0865 0.0483 -0.1143 0.0027 + 0.0061 0.0469 0.0506 0.0074 0.0430 + -0.0003 + 135. (0.00129) RY ( 2) C 3 s( 3.06%)p23.96( 73.34%)d 7.47( 22.85%) + f 0.24( 0.75%) + 0.0000 -0.0034 -0.0736 0.1587 -0.0008 + -0.0103 0.2519 0.0639 -0.0113 -0.5181 + -0.1472 -0.0065 -0.4976 0.3577 -0.0468 + 0.2629 -0.1850 0.0131 -0.2053 0.0345 + -0.0295 -0.2614 -0.0035 -0.1016 0.0359 + -0.0136 0.0054 0.0472 -0.0537 -0.0214 + -0.0197 + 136. (0.00112) RY ( 3) C 3 s( 33.74%)p 1.60( 54.01%)d 0.32( 10.80%) + f 0.04( 1.46%) + 0.0000 -0.0031 0.5091 0.2796 -0.0015 + 0.0028 -0.1860 0.0934 0.0083 -0.1151 + 0.5513 0.0058 0.0547 0.4201 0.0332 + -0.0328 0.0791 0.0966 0.2692 0.0449 + 0.0485 -0.0327 0.1098 0.0146 0.0190 + -0.0214 -0.0581 0.0617 -0.0509 0.0582 + 0.0254 + 137. (0.00083) RY ( 4) C 3 s( 0.65%)p99.99( 76.09%)d33.90( 22.04%) + f 1.88( 1.22%) + 0.0000 0.0000 0.0607 -0.0521 -0.0101 + 0.0048 -0.7585 -0.0282 -0.0076 -0.3355 + -0.1352 -0.0023 -0.1034 -0.2076 0.0464 + -0.1661 0.0188 -0.1596 -0.0622 0.1184 + 0.1559 -0.2985 -0.1831 -0.0009 -0.0573 + 0.0557 -0.0234 0.0163 0.0660 -0.0164 + -0.0198 + 138. (0.00056) RY ( 5) C 3 s( 36.81%)p 1.23( 45.37%)d 0.43( 16.01%) + f 0.05( 1.81%) + 0.0000 -0.0003 0.5639 -0.2234 0.0117 + -0.0005 0.0112 -0.6033 0.0055 -0.0091 + -0.2967 0.0013 0.0219 0.0316 -0.0019 + 0.1299 -0.1101 0.2020 -0.0708 -0.1283 + 0.1294 0.0844 0.0594 -0.2035 0.0563 + 0.0054 0.1086 -0.0321 -0.0102 0.0173 + -0.0413 + 139. (0.00038) RY ( 6) C 3 s( 6.01%)p 2.33( 14.03%)d12.77( 76.80%) + f 0.52( 3.15%) + 0.0000 -0.0042 0.2426 -0.0352 -0.0042 + -0.0027 0.1837 0.1166 0.0115 0.2037 + -0.2187 0.0137 0.0489 -0.0302 0.4264 + 0.2341 0.2615 -0.3249 0.2814 0.1091 + -0.1739 -0.4277 -0.1841 -0.1392 0.1014 + 0.0446 -0.0208 0.0724 -0.0583 -0.1008 + -0.0032 + 140. (0.00030) RY ( 7) C 3 s( 25.00%)p 1.14( 28.39%)d 1.70( 42.38%) + f 0.17( 4.22%) + 0.0000 -0.0035 -0.1726 0.4686 -0.0247 + 0.0017 -0.0318 -0.5134 -0.0127 0.0137 + 0.1335 -0.0030 -0.0041 0.0340 0.1441 + 0.1841 0.1521 -0.1724 -0.1037 0.0444 + -0.0269 0.2514 -0.4792 0.1005 -0.0619 + -0.0368 -0.1110 -0.0254 -0.1161 -0.0474 + -0.0914 + 141. (0.00016) RY ( 8) C 3 s( 2.89%)p12.51( 36.21%)d18.73( 54.22%) + f 2.31( 6.67%) + 0.0000 -0.0085 0.0645 0.1426 0.0662 + -0.0073 -0.0515 -0.0503 -0.0085 0.2136 + -0.2156 -0.0083 0.3783 0.3486 0.0259 + -0.1558 -0.4598 -0.2005 -0.3327 0.2393 + -0.1401 -0.1524 0.0978 0.2130 -0.0758 + 0.0502 -0.1563 0.1538 0.0071 -0.0427 + 0.0922 + 142. (0.00014) RY ( 9) C 3 s( 0.92%)p27.95( 25.82%)d71.49( 66.03%) + f 7.83( 7.23%) + 0.0000 -0.0029 -0.0503 -0.0293 0.0764 + -0.0022 0.1203 -0.1470 -0.0135 0.1408 + 0.3590 -0.0058 0.0558 -0.2646 -0.3078 + 0.0517 -0.3481 0.1799 0.0652 0.1972 + -0.0128 -0.4330 -0.2796 -0.3167 0.0156 + 0.0391 -0.1862 -0.1230 -0.0681 0.1027 + 0.0748 + 143. (0.00010) RY (10) C 3 s( 8.43%)p 1.13( 9.50%)d 7.60( 64.06%) + f 2.14( 18.01%) + 0.0000 0.0000 0.2397 0.1524 0.0604 + -0.0059 0.2110 0.1443 -0.0052 -0.0332 + -0.0570 -0.0028 -0.0110 -0.1585 -0.2797 + -0.0197 0.0606 -0.5260 -0.1033 0.0840 + 0.4739 0.1689 -0.0047 -0.1038 -0.0644 + 0.0874 0.0276 -0.0459 -0.1242 0.2115 + 0.3245 + 144. (0.00008) RY (11) C 3 s( 0.53%)p11.88( 6.28%)d99.99( 82.93%) + f19.41( 10.26%) + 145. (0.00006) RY (12) C 3 s( 3.03%)p 6.08( 18.41%)d20.32( 61.50%) + f 5.64( 17.07%) + 146. (0.00004) RY (13) C 3 s( 12.72%)p 1.46( 18.52%)d 3.99( 50.75%) + f 1.42( 18.01%) + 147. (0.00002) RY (14) C 3 s( 15.91%)p 0.67( 10.72%)d 4.28( 68.01%) + f 0.34( 5.36%) + 148. (0.00001) RY (15) C 3 s( 12.34%)p 2.15( 26.48%)d 2.28( 28.11%) + f 2.68( 33.08%) + 149. (0.00001) RY (16) C 3 s( 3.72%)p 3.79( 14.09%)d16.25( 60.38%) + f 5.87( 21.81%) + 150. (0.00001) RY (17) C 3 s( 2.78%)p 3.77( 10.50%)d20.09( 55.90%) + f11.08( 30.82%) + 151. (0.00001) RY (18) C 3 s( 33.24%)p 0.46( 15.24%)d 0.89( 29.42%) + f 0.66( 22.10%) + 152. (0.00000) RY (19) C 3 s( 5.78%)p 0.80( 4.62%)d 6.05( 34.92%) + f 9.46( 54.68%) + 153. (0.00000) RY (20) C 3 s( 47.26%)p 0.10( 4.82%)d 0.18( 8.52%) + f 0.83( 39.41%) + 154. (0.00000) RY (21) C 3 s( 0.95%)p 0.48( 0.46%)d15.97( 15.18%) + f87.70( 83.41%) + 155. (0.00000) RY (22) C 3 s( 28.63%)p 0.09( 2.48%)d 1.33( 38.21%) + f 1.07( 30.69%) + 156. (0.00000) RY (23) C 3 s( 4.88%)p 1.32( 6.45%)d 4.38( 21.33%) + f13.81( 67.34%) + 157. (0.00000) RY (24) C 3 s( 2.51%)p 0.99( 2.49%)d 3.42( 8.58%) + f34.43( 86.41%) + 158. (0.00000) RY (25) C 3 s( 5.49%)p 0.39( 2.13%)d 3.62( 19.86%) + f13.22( 72.53%) + 159. (0.00000) RY (26) C 3 s( 2.51%)p 0.93( 2.34%)d13.29( 33.37%) + f24.61( 61.79%) + 160. (0.00155) RY ( 1) C 4 s( 2.86%)p28.76( 82.25%)d 5.00( 14.30%) + f 0.20( 0.58%) + 0.0000 0.0052 0.1682 -0.0167 0.0002 + 0.0104 -0.7932 -0.0952 0.0075 -0.3095 + 0.0052 0.0156 -0.2956 -0.0277 -0.0032 + -0.1210 -0.1683 -0.1015 -0.0442 -0.0025 + 0.0977 -0.1828 -0.1457 0.1537 0.0263 + 0.0235 0.0406 -0.0192 0.0300 0.0365 + 0.0185 + 161. (0.00112) RY ( 2) C 4 s( 0.09%)p99.99( 75.18%)d99.99( 24.43%) + f 3.26( 0.29%) + 0.0000 -0.0063 0.0037 0.0284 -0.0062 + -0.0096 0.3666 0.0174 0.0037 -0.1186 + 0.0108 0.0089 -0.7703 -0.0972 -0.0318 + 0.0095 -0.0539 -0.2890 -0.0405 0.2099 + -0.0594 0.2614 -0.0480 0.1924 0.0161 + 0.0317 0.0045 -0.0177 0.0294 0.0198 + 0.0088 + 162. (0.00040) RY ( 3) C 4 s( 4.13%)p15.40( 63.55%)d 7.52( 31.02%) + f 0.32( 1.30%) + 0.0000 0.0015 0.1983 0.0437 -0.0069 + -0.0197 -0.2005 0.1788 0.0229 0.7180 + 0.0049 -0.0032 -0.0630 0.2071 -0.2780 + -0.0003 -0.2446 -0.2399 0.1364 0.1690 + -0.2565 -0.0269 0.0094 -0.0421 0.0337 + 0.0376 -0.0182 -0.0611 0.0637 -0.0145 + -0.0463 + 163. (0.00032) RY ( 4) C 4 s( 3.63%)p10.08( 36.57%)d15.34( 55.67%) + f 1.14( 4.13%) + 0.0000 -0.0042 0.1357 0.1336 0.0029 + -0.0212 0.0941 0.1769 -0.0168 -0.3805 + 0.1693 0.0149 0.3854 -0.0504 -0.1373 + -0.0887 -0.4495 -0.2854 -0.2312 -0.0526 + -0.3392 0.1850 0.1271 0.1579 0.0668 + 0.1229 0.0169 -0.0631 -0.0888 -0.0707 + -0.0680 + 164. (0.00019) RY ( 5) C 4 s( 9.23%)p 0.26( 2.38%)d 9.02( 83.33%) + f 0.55( 5.06%) + 0.0000 0.0013 0.2754 -0.1284 -0.0052 + -0.0004 0.0477 -0.0376 0.0054 0.1009 + 0.0068 -0.0012 -0.0094 0.0987 0.0631 + -0.4693 0.0184 0.2908 0.2762 -0.3819 + -0.0904 0.3750 -0.1361 0.3671 -0.1042 + 0.0256 0.0408 -0.0151 -0.0189 0.1869 + -0.0436 + 165. (0.00015) RY ( 6) C 4 s( 24.36%)p 0.48( 11.68%)d 1.89( 46.14%) + f 0.73( 17.83%) + 0.0000 0.0067 0.4038 -0.2829 -0.0212 + 0.0064 0.0579 -0.1297 -0.0105 -0.1450 + 0.2194 -0.0062 0.0366 0.1609 0.2921 + 0.2807 0.1140 -0.1014 0.2777 0.1579 + -0.2105 -0.1883 0.2943 0.0747 -0.0793 + 0.1336 -0.2590 -0.0421 0.0549 0.2075 + 0.1980 + 166. (0.00012) RY ( 7) C 4 s( 2.16%)p 3.17( 6.84%)d36.87( 79.53%) + f 5.32( 11.47%) + 0.0000 -0.0021 -0.0078 0.1466 0.0033 + -0.0023 0.0374 0.0366 0.0079 -0.0300 + -0.2073 0.0046 -0.0041 -0.1474 0.1624 + 0.4212 -0.0408 -0.0519 0.2884 -0.2678 + -0.4068 -0.1636 -0.4833 0.0801 -0.0191 + 0.0311 0.2437 0.1392 -0.1250 -0.0994 + 0.0955 + 167. (0.00007) RY ( 8) C 4 s( 8.26%)p 1.36( 11.21%)d 9.01( 74.43%) + f 0.74( 6.11%) + 168. (0.00007) RY ( 9) C 4 s( 1.53%)p10.18( 15.60%)d44.09( 67.57%) + f 9.98( 15.30%) + 169. (0.00003) RY (10) C 4 s( 2.85%)p16.35( 46.62%)d13.68( 39.01%) + f 4.04( 11.52%) + 170. (0.00002) RY (11) C 4 s( 17.27%)p 2.89( 49.97%)d 1.00( 17.22%) + f 0.90( 15.54%) + 171. (0.00001) RY (12) C 4 s( 2.27%)p19.16( 43.49%)d16.69( 37.88%) + f 7.21( 16.36%) + 172. (0.00001) RY (13) C 4 s( 29.40%)p 0.44( 13.06%)d 1.71( 50.23%) + f 0.25( 7.31%) + 173. (0.00001) RY (14) C 4 s( 8.85%)p 2.72( 24.04%)d 4.62( 40.86%) + f 2.97( 26.24%) + 174. (0.00000) RY (15) C 4 s( 65.97%)p 0.17( 11.52%)d 0.18( 12.16%) + f 0.16( 10.35%) + 175. (0.00000) RY (16) C 4 s( 1.49%)p 4.89( 7.30%)d19.43( 28.98%) + f41.71( 62.22%) + 176. (0.00000) RY (17) C 4 s( 7.14%)p 1.15( 8.18%)d 6.66( 47.58%) + f 5.20( 37.11%) + 177. (0.00000) RY (18) C 4 s( 49.78%)p 0.00( 0.15%)d 0.55( 27.63%) + f 0.45( 22.44%) + 178. (0.00000) RY (19) C 4 s( 2.90%)p 6.62( 19.21%)d12.96( 37.62%) + f13.87( 40.26%) + 179. (0.00000) RY (20) C 4 s( 1.89%)p 5.60( 10.59%)d12.34( 23.34%) + f33.94( 64.18%) + 180. (0.00000) RY (21) C 4 s( 4.99%)p 0.68( 3.42%)d 3.71( 18.50%) + f14.64( 73.09%) + 181. (0.00000) RY (22) C 4 s( 26.67%)p 0.25( 6.64%)d 1.36( 36.21%) + f 1.14( 30.48%) + 182. (0.00000) RY (23) C 4 s( 6.46%)p 3.40( 21.95%)d 1.27( 8.18%) + f 9.82( 63.41%) + 183. (0.00000) RY (24) C 4 s( 2.86%)p 4.86( 13.89%)d 9.00( 25.72%) + f20.13( 57.53%) + 184. (0.00000) RY (25) C 4 s( 8.31%)p 1.42( 11.83%)d 5.41( 44.96%) + f 4.20( 34.90%) + 185. (0.00000) RY (26) C 4 s( 4.72%)p 0.69( 3.25%)d 5.74( 27.11%) + f13.75( 64.92%) + 186. (0.00197) RY ( 1) C 5 s( 0.77%)p99.99( 88.76%)d12.97( 9.98%) + f 0.62( 0.48%) + 0.0000 -0.0078 0.0871 -0.0068 0.0019 + -0.0078 0.0160 0.0261 0.0150 0.9355 + -0.0891 0.0093 0.0000 -0.0565 0.0316 + -0.1824 0.0320 0.0966 0.0028 0.0195 + 0.1114 -0.1670 0.0562 -0.1066 -0.0061 + 0.0054 0.0226 -0.0140 -0.0106 0.0151 + -0.0607 + 187. (0.00114) RY ( 2) C 5 s( 2.94%)p23.52( 69.20%)d 9.13( 26.87%) + f 0.34( 0.99%) + 0.0000 0.0074 0.1685 -0.0307 0.0056 + 0.0093 0.1500 0.0384 0.0007 -0.0279 + -0.1986 0.0142 0.7772 -0.1534 0.1476 + 0.2529 0.1528 -0.2369 0.0820 0.1614 + 0.0314 -0.0061 0.1362 -0.2261 0.0363 + 0.0400 0.0375 -0.0047 0.0364 0.0650 + 0.0045 + 188. (0.00065) RY ( 3) C 5 s( 30.50%)p 2.07( 63.19%)d 0.19( 5.74%) + f 0.02( 0.57%) + 0.0000 -0.0026 0.5517 0.0261 -0.0005 + 0.0103 -0.7459 -0.2073 0.0012 -0.0413 + -0.1338 0.0012 0.0188 0.1111 0.0899 + 0.0992 -0.1042 0.0586 0.0211 -0.0632 + 0.1384 -0.0381 -0.0127 0.0066 0.0074 + 0.0044 -0.0414 -0.0247 0.0157 0.0146 + 0.0531 + 189. (0.00039) RY ( 4) C 5 s( 0.37%)p60.19( 22.42%)d99.99( 73.73%) + f 9.35( 3.48%) + 0.0000 -0.0027 -0.0362 0.0456 -0.0182 + -0.0100 -0.0392 -0.2838 0.0103 -0.0983 + -0.1641 0.0012 0.0069 -0.3244 0.0777 + -0.3493 0.6101 -0.1099 -0.2645 -0.1558 + 0.2633 0.0516 -0.1937 0.1455 0.0275 + 0.0127 -0.0668 -0.0539 -0.0505 -0.1099 + -0.1092 + 190. (0.00022) RY ( 5) C 5 s( 8.63%)p 4.18( 36.10%)d 5.71( 49.30%) + f 0.69( 5.96%) + 0.0000 -0.0040 0.2869 -0.0608 -0.0178 + -0.0079 0.1554 -0.4498 -0.0093 0.0300 + 0.3599 0.0050 0.0601 -0.0195 -0.4567 + -0.1534 -0.0437 -0.0063 0.1609 0.2007 + 0.0552 0.3578 -0.0924 -0.2307 0.0045 + -0.0147 0.1381 0.1137 -0.0600 -0.1306 + -0.0822 + 191. (0.00015) RY ( 6) C 5 s( 7.93%)p 3.43( 27.18%)d 7.05( 55.92%) + f 1.13( 8.97%) + 0.0000 -0.0106 -0.1498 0.2378 0.0152 + -0.0007 -0.0817 -0.0157 0.0195 -0.0253 + -0.1314 -0.0167 0.4039 0.2884 -0.3667 + -0.2798 -0.2443 0.0947 -0.5000 -0.1453 + -0.0749 -0.0204 -0.0129 -0.0222 -0.1811 + -0.1138 -0.0168 -0.0558 0.0759 0.1018 + -0.1563 + 192. (0.00009) RY ( 7) C 5 s( 8.50%)p 0.43( 3.66%)d 8.31( 70.63%) + f 2.02( 17.21%) + 193. (0.00006) RY ( 8) C 5 s( 1.55%)p 3.72( 5.77%)d53.84( 83.51%) + f 5.91( 9.17%) + 194. (0.00005) RY ( 9) C 5 s( 12.84%)p 4.34( 55.74%)d 1.77( 22.69%) + f 0.68( 8.74%) + 195. (0.00002) RY (10) C 5 s( 5.09%)p 4.99( 25.42%)d 9.77( 49.78%) + f 3.87( 19.71%) + 196. (0.00002) RY (11) C 5 s( 6.83%)p 1.94( 13.28%)d 9.39( 64.11%) + f 2.31( 15.78%) + 197. (0.00001) RY (12) C 5 s( 5.75%)p 6.29( 36.19%)d 8.38( 48.22%) + f 1.71( 9.84%) + 198. (0.00001) RY (13) C 5 s( 18.11%)p 0.90( 16.25%)d 3.00( 54.26%) + f 0.63( 11.38%) + 199. (0.00001) RY (14) C 5 s( 24.90%)p 0.98( 24.50%)d 1.57( 39.13%) + f 0.46( 11.47%) + 200. (0.00000) RY (15) C 5 s( 16.81%)p 0.67( 11.28%)d 2.47( 41.57%) + f 1.80( 30.34%) + 201. (0.00000) RY (16) C 5 s( 5.49%)p 5.46( 29.99%)d 8.36( 45.93%) + f 3.39( 18.59%) + 202. (0.00000) RY (17) C 5 s( 6.99%)p 1.30( 9.06%)d 6.28( 43.94%) + f 5.72( 40.00%) + 203. (0.00000) RY (18) C 5 s( 10.36%)p 0.28( 2.91%)d 1.29( 13.37%) + f 7.08( 73.36%) + 204. (0.00000) RY (19) C 5 s( 16.91%)p 0.57( 9.71%)d 1.02( 17.30%) + f 3.32( 56.08%) + 205. (0.00000) RY (20) C 5 s( 45.36%)p 0.07( 3.29%)d 0.72( 32.77%) + f 0.41( 18.58%) + 206. (0.00000) RY (21) C 5 s( 12.37%)p 0.07( 0.87%)d 0.99( 12.28%) + f 6.02( 74.48%) + 207. (0.00000) RY (22) C 5 s( 14.00%)p 0.06( 0.81%)d 1.14( 16.00%) + f 4.94( 69.20%) + 208. (0.00000) RY (23) C 5 s( 4.54%)p 1.09( 4.96%)d 7.02( 31.84%) + f12.93( 58.66%) + 209. (0.00000) RY (24) C 5 s( 26.05%)p 0.07( 1.76%)d 0.53( 13.74%) + f 2.24( 58.44%) + 210. (0.00000) RY (25) C 5 s( 1.74%)p 5.76( 10.05%)d28.72( 50.07%) + f21.88( 38.14%) + 211. (0.00000) RY (26) C 5 s( 4.71%)p 5.95( 28.04%)d 5.71( 26.93%) + f 8.55( 40.31%) + 212. (0.00399) RY ( 1) C 6 s( 2.47%)p34.51( 85.08%)d 4.95( 12.21%) + f 0.10( 0.24%) + 0.0000 -0.0040 0.1545 0.0276 0.0035 + -0.0161 0.8644 -0.0105 -0.0064 -0.3171 + -0.0222 0.0030 0.0472 0.0040 -0.0182 + -0.1772 -0.0078 0.0314 0.0063 0.1017 + 0.0300 0.2762 0.0029 -0.0420 -0.0051 + -0.0333 0.0098 -0.0215 -0.0082 0.0229 + 0.0091 + 213. (0.00239) RY ( 2) C 6 s( 18.19%)p 3.97( 72.24%)d 0.49( 8.83%) + f 0.04( 0.75%) + 0.0000 -0.0086 0.4263 -0.0044 0.0028 + 0.0120 -0.2741 -0.0303 -0.0028 -0.4419 + -0.0150 -0.0071 0.6653 0.0893 -0.0872 + 0.1398 0.0530 -0.1934 0.0233 0.0635 + -0.0454 0.0831 0.0686 0.0516 -0.0288 + -0.0099 -0.0208 -0.0358 0.0113 0.0332 + 0.0605 + 214. (0.00168) RY ( 3) C 6 s( 0.15%)p99.99( 86.68%)d81.14( 12.01%) + f 7.84( 1.16%) + 0.0000 -0.0090 -0.0086 0.0364 0.0018 + 0.0046 -0.2181 -0.0031 -0.0046 -0.7107 + -0.0136 0.0018 -0.5464 -0.1242 0.0064 + 0.2576 0.0192 0.1765 -0.0627 0.0170 + -0.0023 0.0833 -0.0451 -0.0949 0.0241 + 0.0327 0.0513 -0.0423 0.0297 0.0655 + 0.0191 + 215. (0.00061) RY ( 4) C 6 s( 57.84%)p 0.52( 30.03%)d 0.18( 10.32%) + f 0.03( 1.81%) + 0.0000 0.0095 0.7579 -0.0606 -0.0150 + 0.0013 0.0434 -0.0837 0.0164 0.2866 + -0.3063 -0.0142 -0.3372 0.0363 -0.0110 + 0.1674 0.0854 -0.0092 -0.1805 0.0467 + -0.0195 -0.0840 0.1585 -0.0171 -0.0264 + 0.0599 0.0417 0.0478 -0.0184 -0.0939 + 0.0258 + 216. (0.00044) RY ( 5) C 6 s( 3.85%)p 0.80( 3.10%)d22.94( 88.41%) + f 1.20( 4.64%) + 0.0000 -0.0028 0.1448 0.1320 -0.0122 + 0.0019 0.0745 0.0423 0.0095 0.1282 + 0.0237 0.0105 -0.0416 0.0684 0.2919 + 0.3537 -0.0382 -0.1126 0.4031 -0.3112 + -0.2267 0.2409 -0.5227 0.1330 -0.0099 + 0.0990 0.0010 -0.1160 0.0783 0.1156 + -0.0595 + 217. (0.00032) RY ( 6) C 6 s( 0.79%)p23.63( 18.65%)d92.82( 73.28%) + f 9.23( 7.28%) + 0.0000 -0.0067 0.0305 0.0817 -0.0155 + -0.0007 0.1478 0.2331 -0.0037 0.0458 + 0.3023 0.0005 0.1247 0.0362 0.2568 + 0.3792 -0.4944 0.0706 -0.3608 0.0983 + -0.0539 -0.2405 0.1122 -0.2458 0.0094 + 0.0852 -0.0764 -0.0783 0.2080 0.0984 + -0.0241 + 218. (0.00031) RY ( 7) C 6 s( 5.12%)p 3.98( 20.39%)d13.52( 69.24%) + f 1.03( 5.25%) + 0.0000 0.0000 0.1758 -0.1422 0.0082 + -0.0004 0.1050 0.1761 -0.0025 -0.1885 + 0.3011 0.0003 -0.0133 -0.1883 0.1776 + -0.2494 0.1959 0.0883 0.0670 -0.3224 + -0.3189 -0.5290 0.0402 0.2467 0.0834 + 0.1085 -0.0599 0.0990 -0.0568 -0.1008 + 0.0835 + 219. (0.00021) RY ( 8) C 6 s( 2.18%)p 1.81( 3.93%)d33.08( 71.96%) + f10.08( 21.93%) + 0.0000 -0.0084 0.1153 0.0855 0.0328 + 0.0080 -0.0276 -0.1082 0.0094 -0.0149 + -0.0200 0.0063 0.0704 0.1451 -0.5051 + -0.0940 -0.3419 0.4545 0.1065 -0.1724 + -0.0942 -0.0821 -0.2373 -0.1386 0.1648 + 0.1085 -0.0881 -0.1401 0.0279 -0.3787 + -0.0941 + 220. (0.00013) RY ( 9) C 6 s( 24.64%)p 0.51( 12.55%)d 2.16( 53.20%) + f 0.39( 9.60%) + 0.0000 -0.0153 0.1201 0.4812 0.0139 + 0.0111 -0.0271 -0.2173 -0.0014 0.0183 + 0.2182 -0.0057 0.0117 -0.1712 -0.0742 + -0.2006 0.1732 -0.1656 -0.3420 -0.2659 + 0.3503 -0.0421 -0.2989 -0.1655 -0.0618 + 0.2004 -0.0086 0.0877 0.1388 0.1046 + 0.1187 + 221. (0.00006) RY (10) C 6 s( 11.02%)p 2.33( 25.64%)d 1.65( 18.15%) + f 4.10( 45.19%) + 222. (0.00005) RY (11) C 6 s( 7.68%)p 3.01( 23.16%)d 2.64( 20.28%) + f 6.36( 48.87%) + 223. (0.00005) RY (12) C 6 s( 6.02%)p 4.79( 28.86%)d 8.41( 50.63%) + f 2.40( 14.49%) + 224. (0.00004) RY (13) C 6 s( 7.09%)p 4.04( 28.64%)d 5.59( 39.65%) + f 3.47( 24.63%) + 225. (0.00002) RY (14) C 6 s( 20.21%)p 1.58( 31.86%)d 1.36( 27.44%) + f 1.01( 20.49%) + 226. (0.00001) RY (15) C 6 s( 12.91%)p 0.67( 8.62%)d 5.66( 73.04%) + f 0.42( 5.43%) + 227. (0.00001) RY (16) C 6 s( 1.30%)p 6.75( 8.78%)d57.76( 75.09%) + f11.41( 14.83%) + 228. (0.00000) RY (17) C 6 s( 4.17%)p 5.41( 22.57%)d15.69( 65.44%) + f 1.87( 7.81%) + 229. (0.00000) RY (18) C 6 s( 1.61%)p 7.11( 11.42%)d14.76( 23.70%) + f39.40( 63.27%) + 230. (0.00000) RY (19) C 6 s( 14.08%)p 0.19( 2.70%)d 4.08( 57.47%) + f 1.83( 25.75%) + 231. (0.00000) RY (20) C 6 s( 3.02%)p 2.93( 8.86%)d10.61( 32.08%) + f18.53( 56.03%) + 232. (0.00000) RY (21) C 6 s( 0.85%)p60.24( 51.18%)d55.28( 46.97%) + f 1.18( 1.00%) + 233. (0.00000) RY (22) C 6 s( 11.05%)p 0.17( 1.87%)d 1.60( 17.72%) + f 6.28( 69.36%) + 234. (0.00000) RY (23) C 6 s( 1.30%)p 4.45( 5.79%)d 5.57( 7.25%) + f65.80( 85.66%) + 235. (0.00000) RY (24) C 6 s( 5.33%)p 0.07( 0.35%)d 1.77( 9.44%) + f15.92( 84.87%) + 236. (0.00000) RY (25) C 6 s( 35.34%)p 0.15( 5.16%)d 0.54( 19.00%) + f 1.15( 40.50%) + 237. (0.00000) RY (26) C 6 s( 41.96%)p 0.05( 2.23%)d 0.40( 16.88%) + f 0.93( 38.93%) + 238. (0.00405) RY ( 1) C 7 s( 0.91%)p97.64( 88.75%)d11.08( 10.07%) + f 0.29( 0.26%) + 0.0000 -0.0063 0.0860 0.0408 0.0003 + -0.0044 0.1882 0.0045 0.0226 -0.8757 + 0.0147 -0.0081 0.2903 -0.0124 0.0112 + -0.0939 -0.0125 0.0637 -0.0228 -0.1038 + -0.0049 -0.2757 -0.0146 0.0065 -0.0332 + -0.0022 0.0236 -0.0098 0.0070 -0.0134 + -0.0253 + 239. (0.00165) RY ( 2) C 7 s( 5.31%)p17.40( 92.44%)d 0.20( 1.05%) + f 0.23( 1.20%) + 0.0000 -0.0013 0.2301 0.0127 0.0014 + -0.0304 -0.9280 0.1389 -0.0084 -0.1504 + 0.0275 0.0063 0.1386 -0.0206 0.0491 + 0.0189 -0.0351 0.0015 0.0122 0.0284 + -0.0097 0.0561 0.0470 0.0072 0.0083 + -0.0038 0.0019 0.0301 -0.0454 -0.0874 + -0.0360 + 240. (0.00102) RY ( 3) C 7 s( 0.50%)p99.99( 82.18%)d32.06( 15.91%) + f 2.84( 1.41%) + 0.0000 0.0006 0.0645 -0.0282 0.0022 + 0.0035 -0.0551 -0.0321 0.0038 -0.2855 + -0.0868 0.0099 -0.8228 -0.2269 -0.0108 + 0.0456 -0.0050 0.1014 -0.2596 -0.0904 + 0.1326 0.0743 0.2104 0.0609 0.0400 + 0.0445 -0.0170 -0.0841 -0.0273 0.0106 + -0.0482 + 241. (0.00061) RY ( 4) C 7 s( 79.51%)p 0.08( 6.38%)d 0.17( 13.64%) + f 0.01( 0.47%) + 0.0000 0.0069 0.8858 -0.1016 -0.0075 + 0.0147 0.2373 -0.0189 -0.0081 0.0569 + 0.0451 0.0004 0.0385 0.0114 0.0235 + 0.0419 -0.0990 0.0038 0.1401 0.0921 + 0.2159 0.2182 0.0372 -0.0238 0.0003 + 0.0285 -0.0171 0.0128 0.0025 -0.0342 + 0.0477 + 242. (0.00035) RY ( 5) C 7 s( 0.72%)p 0.84( 0.60%)d99.99( 97.35%) + f 1.86( 1.33%) + 0.0000 -0.0003 0.0837 0.0122 -0.0022 + -0.0007 -0.0024 0.0063 -0.0033 -0.0160 + 0.0338 -0.0066 -0.0486 -0.0464 0.2543 + -0.2866 0.7541 -0.4569 -0.0309 -0.0497 + 0.0952 0.0323 -0.1471 0.1188 0.0217 + 0.0006 -0.0325 -0.0424 0.0237 -0.0908 + -0.0342 + 243. (0.00026) RY ( 6) C 7 s( 0.16%)p56.47( 8.83%)d99.99( 69.68%) + f99.99( 21.34%) + 0.0000 -0.0002 0.0152 0.0356 -0.0084 + 0.0052 0.0205 0.2909 0.0028 -0.0278 + -0.0262 -0.0034 0.0303 -0.0285 0.2441 + 0.7071 0.0209 -0.2995 0.0065 -0.1121 + 0.0543 -0.1385 0.0299 0.1070 0.0178 + -0.0926 -0.0441 -0.1206 0.1442 0.3883 + 0.1280 + 244. (0.00010) RY ( 7) C 7 s( 5.16%)p 7.59( 39.18%)d 9.74( 50.27%) + f 1.05( 5.40%) + 245. (0.00005) RY ( 8) C 7 s( 1.43%)p28.35( 40.41%)d32.13( 45.79%) + f 8.68( 12.38%) + 246. (0.00004) RY ( 9) C 7 s( 3.32%)p13.25( 43.99%)d13.73( 45.60%) + f 2.13( 7.09%) + 247. (0.00003) RY (10) C 7 s( 0.63%)p10.79( 6.78%)d99.99( 63.74%) + f45.92( 28.85%) + 248. (0.00002) RY (11) C 7 s( 1.29%)p 3.73( 4.80%)d64.47( 82.92%) + f 8.54( 10.99%) + 249. (0.00001) RY (12) C 7 s( 20.87%)p 2.17( 45.20%)d 1.40( 29.32%) + f 0.22( 4.61%) + 250. (0.00001) RY (13) C 7 s( 18.19%)p 1.57( 28.51%)d 2.46( 44.69%) + f 0.47( 8.61%) + 251. (0.00000) RY (14) C 7 s( 12.77%)p 0.74( 9.45%)d 4.61( 58.89%) + f 1.48( 18.89%) + 252. (0.00000) RY (15) C 7 s( 18.57%)p 0.53( 9.88%)d 3.14( 58.32%) + f 0.71( 13.23%) + 253. (0.00000) RY (16) C 7 s( 16.64%)p 0.07( 1.08%)d 0.96( 15.94%) + f 3.99( 66.34%) + 254. (0.00000) RY (17) C 7 s( 0.23%)p22.30( 5.16%)d99.99( 62.02%) + f99.99( 32.58%) + 255. (0.00000) RY (18) C 7 s( 51.96%)p 0.31( 15.94%)d 0.35( 18.01%) + f 0.27( 14.09%) + 256. (0.00000) RY (19) C 7 s( 10.50%)p 2.15( 22.55%)d 0.93( 9.82%) + f 5.44( 57.13%) + 257. (0.00000) RY (20) C 7 s( 0.01%)p24.47( 0.34%)d99.99( 9.82%) + f99.99( 89.83%) + 258. (0.00000) RY (21) C 7 s( 9.69%)p 0.88( 8.57%)d 6.43( 62.32%) + f 2.01( 19.42%) + 259. (0.00000) RY (22) C 7 s( 2.48%)p 3.39( 8.40%)d 5.71( 14.16%) + f30.24( 74.97%) + 260. (0.00000) RY (23) C 7 s( 22.03%)p 0.28( 6.18%)d 1.14( 25.10%) + f 2.12( 46.69%) + 261. (0.00000) RY (24) C 7 s( 0.49%)p23.72( 11.71%)d49.21( 24.29%) + f99.99( 63.50%) + 262. (0.00000) RY (25) C 7 s( 12.20%)p 1.01( 12.36%)d 2.55( 31.05%) + f 3.64( 44.39%) + 263. (0.00000) RY (26) C 7 s( 4.57%)p 0.16( 0.72%)d 8.73( 39.89%) + f12.00( 54.82%) + 264. (0.00459) RY ( 1) C 8 s( 0.69%)p99.99( 91.02%)d11.71( 8.13%) + f 0.23( 0.16%) + 0.0000 0.0055 0.0646 -0.0523 0.0001 + -0.0130 0.9103 -0.0025 -0.0234 0.2292 + 0.0185 0.0102 -0.1666 -0.0046 -0.0149 + -0.2405 0.0098 0.0930 -0.0408 -0.0153 + -0.0673 -0.0867 -0.0174 -0.0145 0.0180 + -0.0206 -0.0057 0.0125 -0.0199 -0.0091 + -0.0146 + 265. (0.00191) RY ( 2) C 8 s( 0.09%)p99.99( 93.12%)d39.30( 3.62%) + f34.43( 3.17%) + 0.0000 -0.0097 0.0066 0.0273 0.0060 + 0.0264 0.3031 -0.0526 -0.0189 -0.8669 + 0.0628 0.0048 0.2820 -0.0210 0.0021 + 0.0846 -0.0066 -0.0529 -0.0487 0.0211 + -0.0054 0.1381 -0.0515 -0.0401 -0.0187 + 0.0152 0.0245 0.0404 -0.0502 -0.1462 + -0.0707 + 266. (0.00131) RY ( 3) C 8 s( 0.32%)p99.99( 87.24%)d35.17( 11.20%) + f 3.90( 1.24%) + 0.0000 0.0005 0.0558 -0.0081 0.0010 + 0.0003 -0.0896 -0.0153 0.0047 -0.3103 + -0.0619 0.0110 -0.8565 -0.1741 -0.0874 + -0.0612 -0.1128 -0.1363 -0.1817 0.0635 + 0.0518 -0.0420 0.1662 -0.0135 0.0237 + -0.0498 0.0331 0.0260 0.0723 -0.0376 + 0.0310 + 267. (0.00076) RY ( 4) C 8 s( 77.07%)p 0.06( 4.88%)d 0.19( 14.50%) + f 0.05( 3.54%) + 0.0000 0.0030 0.8740 -0.0820 -0.0003 + -0.0191 -0.1214 0.1678 0.0103 -0.0011 + 0.0076 -0.0034 0.0707 -0.0196 -0.0791 + -0.1476 0.0493 0.0764 -0.0342 0.0307 + -0.3126 0.0681 0.0624 0.0183 -0.0282 + -0.0238 0.0360 -0.0132 -0.0915 -0.1554 + -0.0107 + 268. (0.00038) RY ( 5) C 8 s( 0.01%)p99.99( 6.83%)d99.99( 92.06%) + f80.56( 1.10%) + 0.0000 -0.0033 0.0101 0.0023 0.0043 + -0.0031 0.0086 0.2116 0.0067 0.0193 + -0.0693 0.0101 -0.0244 0.1325 0.3677 + 0.0233 0.6274 -0.2229 -0.2974 0.3832 + 0.1158 -0.0918 -0.0204 -0.2898 -0.0468 + 0.0326 0.0336 0.0179 -0.0766 0.0082 + -0.0187 + 269. (0.00032) RY ( 6) C 8 s( 0.70%)p64.28( 45.22%)d73.34( 51.59%) + f 3.55( 2.49%) + 0.0000 0.0105 0.0788 0.0100 -0.0248 + 0.0090 -0.0587 -0.5445 -0.0050 -0.0662 + 0.3797 0.0049 0.0403 -0.0436 -0.3365 + -0.1524 0.4181 0.0479 0.1473 0.1212 + 0.0906 -0.3512 0.1804 0.0424 0.0656 + 0.0293 -0.0595 0.0206 0.0021 0.1043 + 0.0702 + 270. (0.00016) RY ( 7) C 8 s( 1.22%)p16.56( 20.16%)d60.81( 74.03%) + f 3.77( 4.59%) + 0.0000 0.0042 0.0773 -0.0502 -0.0605 + 0.0212 0.0216 0.0845 -0.0169 0.0206 + -0.4148 0.0043 -0.0043 0.1441 -0.5577 + -0.0930 0.1588 0.0042 0.1712 0.0829 + 0.5011 0.2869 -0.1418 -0.0758 0.0187 + -0.0970 0.0251 0.0605 -0.0442 -0.0031 + -0.1727 + 271. (0.00013) RY ( 8) C 8 s( 0.02%)p99.99( 10.27%)d99.99( 84.60%) + f99.99( 5.11%) + 0.0000 0.0004 0.0084 0.0108 -0.0022 + -0.0010 0.0236 0.0077 -0.0051 0.1090 + 0.0322 -0.0140 0.2948 0.0448 -0.1789 + -0.1850 -0.2737 -0.4810 -0.4925 0.0204 + 0.1908 -0.0466 0.4307 0.0806 -0.0067 + -0.0552 -0.1496 -0.1087 0.0823 -0.0656 + -0.0526 + 272. (0.00007) RY ( 9) C 8 s( 5.00%)p 6.86( 34.28%)d 4.72( 23.59%) + f 7.43( 37.13%) + 273. (0.00005) RY (10) C 8 s( 8.43%)p 1.53( 12.86%)d 5.12( 43.16%) + f 4.22( 35.55%) + 274. (0.00001) RY (11) C 8 s( 31.86%)p 0.43( 13.69%)d 1.05( 33.42%) + f 0.66( 21.03%) + 275. (0.00001) RY (12) C 8 s( 15.28%)p 0.56( 8.62%)d 4.56( 69.73%) + f 0.42( 6.36%) + 276. (0.00000) RY (13) C 8 s( 4.38%)p 2.77( 12.11%)d17.90( 78.37%) + f 1.18( 5.15%) + 277. (0.00000) RY (14) C 8 s( 2.04%)p10.99( 22.39%)d33.79( 68.88%) + f 3.28( 6.69%) + 278. (0.00000) RY (15) C 8 s( 28.95%)p 0.24( 6.98%)d 0.58( 16.92%) + f 1.63( 47.14%) + 279. (0.00000) RY (16) C 8 s( 0.07%)p62.10( 4.57%)d99.99( 45.46%) + f99.99( 49.89%) + 280. (0.00000) RY (17) C 8 s( 0.67%)p10.58( 7.05%)d57.19( 38.07%) + f81.44( 54.22%) + 281. (0.00000) RY (18) C 8 s( 9.86%)p 1.70( 16.78%)d 3.56( 35.11%) + f 3.88( 38.25%) + 282. (0.00000) RY (19) C 8 s( 4.72%)p 3.33( 15.70%)d 4.78( 22.56%) + f12.08( 57.02%) + 283. (0.00000) RY (20) C 8 s( 2.31%)p 6.59( 15.23%)d30.60( 70.66%) + f 5.11( 11.81%) + 284. (0.00000) RY (21) C 8 s( 27.54%)p 0.35( 9.64%)d 1.29( 35.39%) + f 1.00( 27.43%) + 285. (0.00000) RY (22) C 8 s( 70.95%)p 0.10( 7.06%)d 0.15( 10.45%) + f 0.16( 11.54%) + 286. (0.00000) RY (23) C 8 s( 0.02%)p21.94( 0.34%)d99.99( 16.82%) + f99.99( 82.83%) + 287. (0.00000) RY (24) C 8 s( 0.28%)p 4.18( 1.16%)d99.99( 41.18%) + f99.99( 57.38%) + 288. (0.00000) RY (25) C 8 s( 1.18%)p 2.06( 2.44%)d 2.21( 2.61%) + f79.40( 93.77%) + 289. (0.00000) RY (26) C 8 s( 6.52%)p 7.80( 50.81%)d 1.15( 7.47%) + f 5.40( 35.20%) + 290. (0.00510) RY ( 1) C 9 s( 2.65%)p34.75( 92.14%)d 1.93( 5.12%) + f 0.03( 0.09%) + 0.0000 0.0044 0.1266 -0.1015 0.0121 + 0.0171 -0.9391 -0.0743 -0.0142 0.1776 + 0.0402 0.0031 0.0074 -0.0140 -0.0253 + -0.1269 0.0118 -0.0307 0.0148 -0.0563 + -0.0690 0.1451 0.0556 0.0332 0.0049 + 0.0153 -0.0050 0.0042 -0.0035 -0.0209 + 0.0111 + 291. (0.00473) RY ( 2) C 9 s( 0.03%)p99.99( 89.69%)d99.99( 9.73%) + f15.81( 0.55%) + 0.0000 0.0015 0.0179 -0.0041 0.0029 + 0.0182 0.1542 -0.0057 0.0320 0.8741 + -0.0123 -0.0128 -0.3275 0.0070 0.2183 + -0.0621 -0.0899 -0.0206 0.0532 -0.0013 + 0.1855 0.0041 -0.0041 0.0049 -0.0054 + 0.0014 -0.0039 -0.0229 0.0266 0.0549 + 0.0346 + 292. (0.00279) RY ( 3) C 9 s( 0.00%)p 1.00( 45.19%)d 1.20( 54.12%) + f 0.02( 0.69%) + 0.0000 -0.0001 0.0003 0.0010 -0.0008 + 0.0004 -0.0403 -0.0100 0.0018 -0.2277 + -0.0033 0.0032 -0.6311 -0.0079 -0.2139 + 0.0012 -0.6625 0.0204 0.1927 -0.0256 + -0.1312 -0.0193 -0.0218 0.0160 0.0530 + -0.0004 0.0253 -0.0442 0.0316 -0.0151 + -0.0156 + 293. (0.00060) RY ( 4) C 9 s( 69.30%)p 0.11( 7.36%)d 0.30( 21.01%) + f 0.03( 2.34%) + 0.0000 0.0161 0.6512 -0.5180 -0.0190 + 0.0118 0.1795 0.1787 -0.0075 0.0195 + -0.0207 0.0011 -0.0505 -0.0765 0.0305 + -0.0162 0.0549 -0.0355 -0.0975 -0.0887 + -0.3643 -0.0298 0.2295 -0.0318 -0.0143 + 0.1063 -0.0080 0.0167 -0.0071 -0.0903 + 0.0575 + 294. (0.00053) RY ( 5) C 9 s( 3.45%)p 3.10( 10.70%)d22.88( 79.01%) + f 1.98( 6.83%) + 0.0000 0.0054 0.1414 -0.1200 -0.0109 + 0.0043 -0.0712 -0.0816 0.0098 -0.2453 + -0.1702 -0.0075 0.0767 -0.0077 0.5315 + 0.0851 -0.2909 -0.0619 -0.1216 -0.1924 + 0.5233 -0.1030 0.2429 0.1293 0.0693 + -0.0193 -0.0683 -0.0303 0.0134 0.2159 + 0.1035 + 295. (0.00047) RY ( 6) C 9 s( 3.63%)p 0.70( 2.53%)d25.24( 91.52%) + f 0.64( 2.32%) + 0.0000 0.0049 0.1581 -0.1060 -0.0033 + 0.0041 -0.0195 0.0115 0.0063 -0.1300 + -0.0470 0.0043 0.0338 0.0669 0.4128 + -0.1000 0.0430 0.1357 0.5685 0.3671 + -0.0282 0.1432 -0.3612 -0.3238 0.0532 + -0.0320 -0.0220 0.0066 0.0732 0.0694 + 0.0929 + 296. (0.00027) RY ( 7) C 9 s( 0.20%)p99.99( 67.06%)d99.99( 21.94%) + f54.37( 10.80%) + 0.0000 0.0040 0.0406 0.0055 -0.0172 + 0.0041 0.0619 0.2092 -0.0066 0.1185 + 0.2300 -0.0109 0.4164 0.6185 -0.0846 + -0.0142 -0.3712 -0.1206 0.1205 -0.1044 + -0.0065 0.1734 0.0469 0.0446 0.1014 + 0.0210 -0.1571 -0.1453 0.1546 -0.1654 + -0.0144 + 297. (0.00026) RY ( 8) C 9 s( 0.09%)p99.99( 12.22%)d99.99( 58.87%) + f99.99( 28.82%) + 0.0000 0.0017 0.0057 0.0247 0.0153 + -0.0010 0.0035 0.1336 -0.0091 -0.0057 + 0.2400 0.0052 -0.0572 -0.2082 0.1659 + 0.4931 -0.0160 0.2419 0.0471 -0.1315 + 0.1274 0.4720 0.0263 0.0065 0.0752 + 0.0242 -0.0046 0.2204 -0.2081 -0.3912 + -0.1925 + 298. (0.00024) RY ( 9) C 9 s( 3.53%)p 8.62( 30.43%)d13.88( 48.97%) + f 4.84( 17.07%) + 0.0000 -0.0105 0.1328 -0.1245 0.0451 + -0.0198 -0.0563 -0.4510 0.0050 0.1015 + 0.2303 -0.0033 0.1034 0.1526 0.0454 + 0.4576 -0.1227 0.1021 -0.0937 0.2290 + -0.1361 -0.4028 -0.1030 -0.0136 -0.0114 + -0.3010 0.0779 -0.0618 -0.0657 0.0270 + -0.2549 + 299. (0.00007) RY (10) C 9 s( 16.70%)p 0.23( 3.79%)d 3.93( 65.68%) + f 0.83( 13.83%) + 300. (0.00003) RY (11) C 9 s( 1.80%)p35.24( 63.52%)d 3.03( 5.46%) + f16.22( 29.22%) + 301. (0.00001) RY (12) C 9 s( 36.08%)p 0.16( 5.74%)d 1.51( 54.50%) + f 0.10( 3.68%) + 302. (0.00001) RY (13) C 9 s( 15.18%)p 1.60( 24.36%)d 2.73( 41.39%) + f 1.26( 19.07%) + 303. (0.00000) RY (14) C 9 s( 11.44%)p 0.47( 5.36%)d 3.67( 41.98%) + f 3.60( 41.22%) + 304. (0.00000) RY (15) C 9 s( 14.13%)p 1.06( 15.04%)d 3.85( 54.47%) + f 1.16( 16.35%) + 305. (0.00000) RY (16) C 9 s( 4.14%)p 6.15( 25.46%)d11.82( 48.91%) + f 5.20( 21.50%) + 306. (0.00000) RY (17) C 9 s( 0.30%)p99.99( 34.71%)d24.24( 7.29%) + f99.99( 57.70%) + 307. (0.00000) RY (18) C 9 s( 19.18%)p 0.16( 3.16%)d 2.45( 47.02%) + f 1.60( 30.64%) + 308. (0.00000) RY (19) C 9 s( 16.03%)p 0.08( 1.29%)d 4.38( 70.25%) + f 0.78( 12.43%) + 309. (0.00000) RY (20) C 9 s( 67.35%)p 0.08( 5.47%)d 0.32( 21.70%) + f 0.08( 5.48%) + 310. (0.00000) RY (21) C 9 s( 2.78%)p 6.93( 19.27%)d13.27( 36.92%) + f14.74( 41.02%) + 311. (0.00000) RY (22) C 9 s( 4.27%)p 3.30( 14.10%)d 1.83( 7.83%) + f17.28( 73.81%) + 312. (0.00000) RY (23) C 9 s( 0.51%)p 4.05( 2.06%)d97.95( 49.86%) + f93.45( 47.57%) + 313. (0.00000) RY (24) C 9 s( 0.27%)p48.43( 13.22%)d99.99( 44.63%) + f99.99( 41.88%) + 314. (0.00000) RY (25) C 9 s( 1.92%)p 0.15( 0.30%)d 0.86( 1.65%) + f49.95( 96.13%) + 315. (0.00000) RY (26) C 9 s( 5.25%)p 1.22( 6.40%)d 1.83( 9.62%) + f15.00( 78.73%) + 316. (0.00324) RY ( 1)Br 10 s( 0.00%)p 1.00( 31.85%)d 2.04( 65.04%) + f 0.10( 3.12%) + 0.0000 0.0000 0.0000 0.0001 0.0011 + 0.0002 0.0000 0.0000 -0.0002 0.0502 + -0.0090 0.0000 0.0000 -0.0011 0.1907 + -0.0334 0.0000 0.0000 -0.0027 0.5197 + -0.0908 0.0000 -0.2342 0.0183 0.0065 + 0.0000 -0.7040 -0.0522 0.0204 0.0000 + 0.2548 0.0240 -0.0061 0.0000 -0.1653 + 0.0143 0.0041 0.0000 -0.0568 -0.0065 + 0.0014 -0.1040 0.0094 -0.0306 0.0973 + -0.0803 0.0483 0.0329 + 317. (0.00115) RY ( 2)Br 10 s( 0.00%)p 1.00( 40.28%)d 1.36( 54.89%) + f 0.12( 4.83%) + 0.0000 0.0000 0.0000 -0.0001 0.0064 + 0.0009 0.0000 0.0000 0.0007 0.2133 + -0.0178 0.0000 0.0000 -0.0005 0.5515 + -0.0493 0.0000 0.0000 0.0001 -0.2236 + 0.0197 0.0000 -0.5149 -0.0417 0.0232 + 0.0000 0.2335 -0.0197 -0.0105 0.0000 + -0.1208 0.0065 0.0050 0.0000 -0.4577 + -0.0409 0.0210 0.0000 0.0130 -0.0077 + -0.0014 0.0486 -0.0247 -0.0457 -0.0356 + 0.0509 0.1764 0.0910 + 318. (0.00021) RY ( 3)Br 10 s( 37.82%)p 0.25( 9.33%)d 1.24( 46.93%) + f 0.16( 5.91%) + 0.0000 0.0000 0.0000 -0.0008 0.6148 + 0.0133 0.0000 0.0000 0.0108 0.1742 + -0.2315 0.0000 0.0000 -0.0042 -0.0659 + 0.0678 0.0000 0.0000 0.0006 0.0161 + -0.0058 0.0000 -0.1462 0.1404 -0.0332 + 0.0000 0.1252 0.0659 0.0071 0.0000 + 0.3770 0.1557 0.0075 0.0000 0.1420 + -0.1388 0.0320 0.0000 0.4292 0.1261 + -0.0110 -0.0116 -0.0779 0.0208 -0.1017 + -0.1042 -0.0748 0.1603 + 319. (0.00016) RY ( 4)Br 10 s( 5.20%)p12.78( 66.51%)d 5.37( 27.96%) + f 0.06( 0.33%) + 0.0000 0.0000 0.0000 -0.0136 0.2275 + 0.0101 0.0000 0.0000 0.0662 -0.7443 + -0.0459 0.0000 0.0000 -0.0240 0.3176 + 0.0268 0.0000 0.0000 0.0027 -0.0487 + -0.0047 0.0000 -0.2627 -0.0581 -0.0403 + 0.0000 0.0250 -0.0089 0.0021 0.0000 + 0.0127 0.0350 -0.0036 0.0000 0.3629 + 0.0192 0.0558 0.0000 -0.2518 0.0532 + -0.0458 -0.0019 0.0377 -0.0106 -0.0038 + 0.0054 -0.0197 0.0360 + 320. (0.00011) RY ( 5)Br 10 s( 0.01%)p18.84( 0.24%)d99.99( 94.96%) + f99.99( 4.79%) + 0.0000 0.0000 0.0000 0.0003 0.0111 + 0.0011 0.0000 0.0000 -0.0010 0.0138 + 0.0086 0.0000 0.0000 -0.0002 -0.0121 + 0.0176 0.0000 0.0000 -0.0006 -0.0397 + 0.0074 0.0000 0.1664 -0.0981 0.0207 + 0.0000 0.2256 0.1054 0.0112 0.0000 + 0.5997 0.3465 0.0557 0.0000 -0.2290 + 0.1160 -0.0143 0.0000 -0.4698 -0.2798 + -0.0430 0.0134 0.1019 -0.0478 -0.1144 + -0.1204 0.0486 -0.0714 + 321. (0.00003) RY ( 6)Br 10 s( 0.50%)p40.27( 20.21%)d99.99( 73.59%) + f11.35( 5.69%) + 322. (0.00002) RY ( 7)Br 10 s( 28.54%)p 0.23( 6.61%)d 2.18( 62.10%) + f 0.10( 2.75%) + 323. (0.00001) RY ( 8)Br 10 s( 0.84%)p41.70( 35.05%)d67.30( 56.58%) + f 8.96( 7.54%) + 324. (0.00001) RY ( 9)Br 10 s( 5.00%)p 2.21( 11.06%)d16.33( 81.67%) + f 0.45( 2.27%) + 325. (0.00001) RY (10)Br 10 s( 0.02%)p99.99( 24.35%)d99.99( 62.64%) + f99.99( 12.99%) + 326. (0.00000) RY (11)Br 10 s( 25.70%)p 1.06( 27.17%)d 0.99( 25.50%) + f 0.84( 21.63%) + 327. (0.00000) RY (12)Br 10 s( 0.77%)p75.01( 57.94%)d20.00( 15.45%) + f33.45( 25.84%) + 328. (0.00000) RY (13)Br 10 s( 17.36%)p 0.80( 13.90%)d 3.53( 61.21%) + f 0.43( 7.52%) + 329. (0.00000) RY (14)Br 10 s( 1.44%)p24.83( 35.73%)d 9.31( 13.40%) + f34.36( 49.44%) + 330. (0.00000) RY (15)Br 10 s( 7.35%)p 2.12( 15.57%)d 6.90( 50.71%) + f 3.59( 26.36%) + 331. (0.00000) RY (16)Br 10 s( 0.54%)p42.78( 23.05%)d51.21( 27.59%) + f90.60( 48.82%) + 332. (0.00000) RY (17)Br 10 s( 0.01%)p27.63( 0.41%)d99.99( 40.49%) + f99.99( 59.08%) + 333. (0.00000) RY (18)Br 10 s( 16.16%)p 0.47( 7.65%)d 3.51( 56.67%) + f 1.21( 19.52%) + 334. (0.00000) RY (19)Br 10 s( 3.65%)p 5.38( 19.63%)d17.02( 62.11%) + f 4.00( 14.61%) + 335. (0.00000) RY (20)Br 10 s( 0.04%)p99.99( 18.62%)d99.99( 15.88%) + f99.99( 65.46%) + 336. (0.00000) RY (21)Br 10 s( 0.40%)p19.44( 7.84%)d99.99( 59.19%) + f80.78( 32.57%) + 337. (0.00000) RY (22)Br 10 s( 1.43%)p13.45( 19.22%)d43.28( 61.84%) + f12.26( 17.51%) + 338. (0.00000) RY (23)Br 10 s( 38.39%)p 0.21( 8.10%)d 1.10( 42.16%) + f 0.30( 11.35%) + 339. (0.00000) RY (24)Br 10 s( 0.01%)p 1.00( 0.09%)d99.99( 92.78%) + f80.77( 7.13%) + 340. (0.00000) RY (25)Br 10 s( 0.00%)p 1.00( 14.42%)d 4.61( 66.39%) + f 1.33( 19.19%) + 341. (0.00000) RY (26)Br 10 s( 0.60%)p 0.37( 0.22%)d99.99( 91.51%) + f12.83( 7.67%) + 342. (0.00000) RY (27)Br 10 s( 0.22%)p99.99( 56.91%)d86.17( 18.61%) + f99.99( 24.26%) + 343. (0.00000) RY (28)Br 10 s( 0.00%)p 1.00( 1.64%)d 3.67( 6.04%) + f56.15( 92.31%) + 344. (0.00000) RY (29)Br 10 s( 3.22%)p 3.45( 11.10%)d11.32( 36.43%) + f15.30( 49.25%) + 345. (0.00000) RY (30)Br 10 s( 4.70%)p 3.33( 15.65%)d 6.27( 29.42%) + f10.70( 50.23%) + 346. (0.00482) RY ( 1) C 11 s( 1.56%)p57.14( 89.17%)d 5.70( 8.90%) + f 0.23( 0.36%) + 0.0000 0.0060 0.1109 -0.0572 0.0015 + 0.0087 0.5722 0.0278 0.0241 -0.7163 + -0.0065 -0.0104 0.2227 0.0076 0.1008 + 0.0882 -0.0398 -0.0659 -0.0363 0.0569 + 0.0221 0.2396 -0.0374 -0.0360 -0.0132 + -0.0225 0.0110 -0.0266 0.0125 0.0428 + 0.0109 + 347. (0.00250) RY ( 2) C 11 s( 4.49%)p19.63( 88.22%)d 1.09( 4.92%) + f 0.53( 2.37%) + 0.0000 0.0079 0.2101 -0.0268 -0.0033 + -0.0216 -0.7800 0.0404 0.0111 -0.4573 + 0.0139 -0.0018 0.2496 0.0025 -0.0227 + 0.1340 0.0014 -0.0496 0.0471 0.0473 + 0.0347 0.1362 0.0608 0.0178 -0.0211 + 0.0093 0.0248 0.0353 -0.0355 -0.1229 + -0.0704 + 348. (0.00130) RY ( 3) C 11 s( 0.08%)p99.99( 91.08%)d91.45( 7.35%) + f18.48( 1.49%) + 0.0000 0.0005 0.0253 -0.0127 0.0012 + 0.0011 -0.0824 -0.0313 -0.0023 -0.3248 + -0.0620 -0.0046 -0.8705 -0.1895 0.0459 + -0.0097 0.0430 -0.0831 0.1916 0.0314 + -0.0549 0.0006 -0.1478 -0.0030 0.0409 + 0.0514 -0.0066 -0.0856 -0.0368 0.0057 + -0.0422 + 349. (0.00090) RY ( 4) C 11 s( 71.88%)p 0.16( 11.30%)d 0.21( 14.79%) + f 0.03( 2.03%) + 0.0000 -0.0006 0.8414 -0.1038 -0.0022 + -0.0057 0.0587 0.1618 0.0003 0.2723 + -0.0455 -0.0003 -0.0845 0.0043 0.2230 + -0.0331 -0.1515 0.0447 0.0619 0.0706 + 0.1772 0.1733 0.0283 -0.0337 0.0066 + -0.0296 -0.0163 -0.0520 0.0003 0.0781 + 0.1017 + 350. (0.00037) RY ( 5) C 11 s( 1.25%)p23.67( 29.67%)d54.66( 68.52%) + f 0.45( 0.56%) + 0.0000 -0.0073 0.0326 0.1041 0.0243 + -0.0149 -0.0365 0.5246 0.0000 -0.0165 + -0.1194 -0.0022 0.0144 0.0717 0.2442 + -0.2918 0.3873 -0.4483 -0.2916 -0.1459 + -0.2463 -0.0614 -0.0562 0.1245 0.0112 + 0.0005 -0.0117 0.0347 -0.0497 0.0273 + 0.0303 + 351. (0.00033) RY ( 6) C 11 s( 0.76%)p42.39( 32.08%)d87.73( 66.38%) + f 1.04( 0.79%) + 0.0000 -0.0069 -0.0201 0.0793 0.0288 + -0.0075 -0.0188 0.5309 0.0032 -0.0755 + -0.1688 0.0024 -0.0039 -0.0655 -0.1868 + -0.0256 -0.3706 0.4890 -0.0586 0.0568 + -0.4308 -0.0794 -0.0887 -0.2130 0.0639 + -0.0323 -0.0351 -0.0245 0.0246 -0.0135 + -0.0110 + 352. (0.00022) RY ( 7) C 11 s( 1.81%)p11.63( 21.10%)d41.63( 75.54%) + f 0.85( 1.54%) + 0.0000 -0.0004 0.0176 0.1273 -0.0406 + 0.0368 0.0504 0.3722 0.0010 -0.0256 + 0.2389 -0.0045 0.0040 -0.1040 -0.5703 + -0.2394 0.2059 0.0133 0.1421 -0.0017 + 0.5196 0.0865 -0.1730 -0.0528 -0.0480 + 0.0038 0.0311 0.0253 0.0298 0.0400 + -0.0949 + 353. (0.00015) RY ( 8) C 11 s( 0.11%)p69.94( 7.95%)d99.99( 87.39%) + f39.94( 4.54%) + 0.0000 0.0001 0.0322 0.0099 0.0019 + 0.0030 -0.0151 -0.0245 0.0067 -0.1096 + -0.0048 0.0135 -0.2524 0.0523 -0.1489 + 0.0128 -0.0486 0.2525 -0.6301 -0.3171 + 0.1981 0.1081 0.4534 0.1771 0.0217 + 0.0410 0.1322 0.1225 -0.0372 0.0736 + 0.0631 + 354. (0.00011) RY ( 9) C 11 s( 14.32%)p 2.75( 39.34%)d 2.68( 38.40%) + f 0.55( 7.94%) + 0.0000 0.0130 0.3207 0.1882 -0.0688 + 0.0186 0.0452 -0.3606 0.0099 -0.0688 + -0.4683 -0.0078 0.0469 0.1860 -0.4425 + -0.1889 0.2602 0.0135 0.0589 0.0225 + -0.2587 -0.1113 0.0358 0.0111 0.0586 + 0.0562 -0.0727 0.0991 0.1137 0.1749 + -0.1190 + 355. (0.00005) RY (10) C 11 s( 12.74%)p 0.63( 7.99%)d 4.11( 52.40%) + f 2.11( 26.87%) + 356. (0.00003) RY (11) C 11 s( 4.68%)p 2.23( 10.47%)d 8.96( 41.97%) + f 9.15( 42.88%) + 357. (0.00002) RY (12) C 11 s( 1.68%)p 1.16( 1.95%)d24.83( 41.77%) + f32.45( 54.60%) + 358. (0.00002) RY (13) C 11 s( 5.75%)p 9.71( 55.83%)d 5.03( 28.90%) + f 1.66( 9.53%) + 359. (0.00001) RY (14) C 11 s( 30.70%)p 0.18( 5.48%)d 0.44( 13.51%) + f 1.64( 50.32%) + 360. (0.00001) RY (15) C 11 s( 5.69%)p 0.71( 4.03%)d12.71( 72.30%) + f 3.16( 17.99%) + 361. (0.00001) RY (16) C 11 s( 21.24%)p 0.33( 6.99%)d 2.53( 53.79%) + f 0.85( 17.98%) + 362. (0.00000) RY (17) C 11 s( 1.93%)p19.00( 36.59%)d24.12( 46.45%) + f 7.81( 15.04%) + 363. (0.00000) RY (18) C 11 s( 5.76%)p 6.08( 35.00%)d 8.23( 47.40%) + f 2.06( 11.84%) + 364. (0.00000) RY (19) C 11 s( 2.88%)p 1.35( 3.88%)d18.57( 53.48%) + f13.81( 39.76%) + 365. (0.00000) RY (20) C 11 s( 56.32%)p 0.03( 1.74%)d 0.36( 20.14%) + f 0.39( 21.79%) + 366. (0.00000) RY (21) C 11 s( 16.97%)p 0.23( 3.93%)d 1.65( 28.08%) + f 3.01( 51.03%) + 367. (0.00000) RY (22) C 11 s( 1.56%)p 1.71( 2.67%)d14.11( 22.04%) + f47.19( 73.73%) + 368. (0.00000) RY (23) C 11 s( 12.98%)p 0.53( 6.89%)d 0.44( 5.72%) + f 5.73( 74.41%) + 369. (0.00000) RY (24) C 11 s( 1.56%)p 1.51( 2.36%)d 7.16( 11.20%) + f54.25( 84.87%) + 370. (0.00000) RY (25) C 11 s( 19.63%)p 0.04( 0.76%)d 1.23( 24.10%) + f 2.83( 55.52%) + 371. (0.00000) RY (26) C 11 s( 1.85%)p 2.16( 3.98%)d34.74( 64.12%) + f16.28( 30.05%) + 372. (0.00463) RY ( 1) C 12 s( 3.58%)p23.81( 85.16%)d 3.08( 11.03%) + f 0.06( 0.23%) + 0.0000 -0.0022 0.1794 0.0600 0.0021 + -0.0148 0.6974 -0.0665 -0.0006 0.5527 + 0.0144 -0.0017 -0.2342 0.0106 0.0567 + 0.2775 -0.0361 -0.1244 0.0107 0.0083 + 0.0145 0.1137 0.0012 -0.0032 0.0246 + -0.0188 -0.0144 0.0074 -0.0051 0.0319 + 0.0054 + 373. (0.00261) RY ( 2) C 12 s( 10.29%)p 7.90( 81.32%)d 0.77( 7.88%) + f 0.05( 0.50%) + 0.0000 -0.0113 0.3206 -0.0007 0.0033 + 0.0075 -0.5864 -0.0712 0.0009 0.6724 + 0.0697 -0.0071 0.0804 0.0292 0.0194 + -0.1342 -0.0113 -0.0095 0.0221 0.0784 + -0.0626 0.2182 0.0401 0.0212 0.0105 + 0.0022 -0.0193 0.0073 0.0211 0.0631 + -0.0063 + 374. (0.00175) RY ( 3) C 12 s( 1.44%)p60.73( 87.25%)d 7.42( 10.67%) + f 0.45( 0.64%) + 0.0000 -0.0082 -0.0700 0.0968 0.0062 + 0.0035 -0.2316 0.0031 0.0083 -0.0660 + -0.0478 0.0011 -0.8940 -0.1137 0.0131 + 0.0526 0.0587 0.2338 -0.0221 0.0692 + 0.0425 0.1084 -0.1027 -0.1275 0.0456 + 0.0292 0.0292 -0.0298 0.0378 -0.0033 + 0.0182 + 375. (0.00075) RY ( 4) C 12 s( 69.30%)p 0.30( 21.09%)d 0.12( 8.25%) + f 0.02( 1.35%) + 0.0000 0.0051 0.8318 -0.0299 -0.0127 + 0.0096 0.1462 -0.0537 -0.0183 -0.3445 + 0.2297 0.0030 -0.0566 -0.1074 -0.1431 + -0.2141 0.0273 0.0852 -0.0029 0.0277 + -0.0606 0.0418 -0.0398 -0.0202 -0.0222 + 0.0655 0.0029 0.0331 0.0703 -0.0173 + -0.0486 + 376. (0.00049) RY ( 5) C 12 s( 1.42%)p 0.57( 0.81%)d66.56( 94.25%) + f 2.49( 3.52%) + 0.0000 -0.0004 -0.0382 0.1120 -0.0123 + 0.0011 0.0600 -0.0034 0.0032 -0.0093 + -0.0043 0.0126 0.0557 0.0339 -0.0700 + -0.1774 0.4443 -0.2013 -0.5059 0.3799 + 0.3813 0.1172 0.2151 -0.2500 0.0585 + 0.0505 -0.0762 -0.1121 0.0526 0.0543 + 0.0718 + 377. (0.00039) RY ( 6) C 12 s( 1.66%)p16.96( 28.14%)d39.82( 66.07%) + f 2.49( 4.13%) + 0.0000 0.0053 0.1249 -0.0190 0.0243 + 0.0056 -0.1637 -0.4451 -0.0040 -0.2212 + -0.0082 0.0018 -0.0303 -0.0806 0.5983 + 0.3483 -0.0561 -0.3615 -0.0990 0.1174 + -0.0406 0.0265 0.1411 0.0416 0.0185 + -0.0957 -0.0006 0.0954 -0.0150 -0.0893 + -0.1206 + 378. (0.00036) RY ( 7) C 12 s( 7.72%)p 1.89( 14.60%)d 9.06( 69.90%) + f 1.01( 7.78%) + 0.0000 0.0006 -0.1319 0.2442 -0.0136 + 0.0021 0.0366 -0.2668 -0.0018 -0.1656 + 0.1466 0.0010 0.1567 0.0020 -0.0673 + 0.0295 -0.3396 0.1042 0.0746 -0.0429 + 0.2372 0.6888 -0.1701 -0.0203 0.0760 + 0.0932 -0.1021 -0.0319 0.0099 0.1211 + 0.1927 + 379. (0.00023) RY ( 8) C 12 s( 7.04%)p 2.94( 20.73%)d 9.19( 64.70%) + f 1.07( 7.52%) + 0.0000 -0.0087 -0.0126 0.2649 0.0016 + 0.0104 0.0328 -0.1134 -0.0007 0.0552 + 0.2760 0.0019 0.1877 0.2808 0.3145 + 0.1447 0.2366 0.5132 -0.1025 -0.0128 + -0.1441 -0.1392 -0.2529 -0.3050 0.0511 + 0.1334 0.1002 -0.0999 -0.0418 -0.0106 + -0.1815 + 380. (0.00018) RY ( 9) C 12 s( 12.91%)p 2.00( 25.85%)d 3.92( 50.64%) + f 0.82( 10.60%) + 0.0000 -0.0099 0.1922 0.3021 0.0282 + 0.0099 -0.0650 0.0655 0.0063 0.0013 + -0.4586 0.0032 0.0032 0.1987 -0.0742 + 0.0711 -0.5302 -0.0176 -0.3884 -0.0645 + 0.0781 -0.1876 -0.0026 -0.1347 -0.1793 + 0.2409 0.0668 -0.0570 -0.0202 0.0007 + -0.0879 + 381. (0.00016) RY (10) C 12 s( 4.36%)p 3.70( 16.11%)d13.83( 60.27%) + f 4.42( 19.26%) + 0.0000 -0.0056 0.0673 0.1974 -0.0076 + 0.0054 0.0201 -0.0516 0.0002 -0.0263 + -0.3723 -0.0109 0.0040 0.1362 0.1927 + -0.2232 0.2862 -0.3033 0.2618 -0.0762 + -0.0242 -0.0158 -0.5147 -0.0411 -0.1300 + -0.0047 0.0073 0.0087 0.3288 0.1878 + 0.1795 + 382. (0.00010) RY (11) C 12 s( 12.01%)p 2.69( 32.28%)d 3.52( 42.33%) + f 1.11( 13.38%) + 0.0000 -0.0099 -0.2040 0.2799 0.0065 + 0.0035 0.0171 -0.2190 0.0040 0.1195 + 0.4452 -0.0037 -0.0813 -0.2355 -0.1124 + -0.3358 -0.1949 -0.3256 -0.0378 0.0522 + -0.0087 -0.2921 -0.2273 -0.1126 -0.1158 + 0.1099 0.0784 0.2279 -0.0954 -0.1952 + -0.0550 + 383. (0.00005) RY (12) C 12 s( 12.96%)p 0.90( 11.66%)d 2.08( 26.91%) + f 3.74( 48.46%) + 384. (0.00004) RY (13) C 12 s( 1.84%)p 7.72( 14.18%)d15.40( 28.28%) + f30.33( 55.70%) + 385. (0.00003) RY (14) C 12 s( 1.56%)p17.08( 26.69%)d25.52( 39.87%) + f20.40( 31.87%) + 386. (0.00002) RY (15) C 12 s( 6.85%)p 4.03( 27.64%)d 6.54( 44.79%) + f 3.03( 20.72%) + 387. (0.00002) RY (16) C 12 s( 5.37%)p 4.21( 22.62%)d 8.67( 46.56%) + f 4.74( 25.45%) + 388. (0.00001) RY (17) C 12 s( 12.73%)p 0.73( 9.33%)d 2.47( 31.46%) + f 3.65( 46.48%) + 389. (0.00001) RY (18) C 12 s( 22.51%)p 0.23( 5.16%)d 2.88( 64.89%) + f 0.33( 7.44%) + 390. (0.00000) RY (19) C 12 s( 7.80%)p 0.46( 3.62%)d 8.18( 63.80%) + f 3.17( 24.77%) + 391. (0.00000) RY (20) C 12 s( 2.37%)p 1.39( 3.29%)d30.49( 72.26%) + f 9.32( 22.08%) + 392. (0.00000) RY (21) C 12 s( 7.13%)p 1.41( 10.09%)d 4.34( 30.97%) + f 7.26( 51.81%) + 393. (0.00000) RY (22) C 12 s( 0.19%)p99.99( 48.03%)d54.35( 10.35%) + f99.99( 41.43%) + 394. (0.00000) RY (23) C 12 s( 9.75%)p 0.18( 1.74%)d 0.49( 4.75%) + f 8.59( 83.75%) + 395. (0.00000) RY (24) C 12 s( 26.79%)p 0.03( 0.73%)d 0.64( 17.03%) + f 2.07( 55.45%) + 396. (0.00000) RY (25) C 12 s( 7.88%)p 0.05( 0.40%)d 2.46( 19.38%) + f 9.18( 72.35%) + 397. (0.00000) RY (26) C 12 s( 42.71%)p 0.04( 1.79%)d 0.29( 12.40%) + f 1.01( 43.09%) + 398. (0.00066) RY ( 1) H 13 s( 99.18%)p 0.01( 0.82%) + 0.0001 0.9959 0.0009 -0.0361 0.0634 + -0.0538 + 399. (0.00012) RY ( 2) H 13 s( 4.35%)p22.01( 95.65%) + 0.0011 -0.0363 0.2053 -0.8738 0.3227 + 0.2981 + 400. (0.00010) RY ( 3) H 13 s( 5.45%)p17.34( 94.55%) + 401. (0.00004) RY ( 4) H 13 s( 50.01%)p 1.00( 49.99%) + 402. (0.00002) RY ( 5) H 13 s( 41.13%)p 1.43( 58.87%) + 403. (0.00036) RY ( 1) H 14 s( 93.38%)p 0.07( 6.62%) + -0.0016 0.9663 -0.0023 0.0112 0.1310 + 0.2212 + 404. (0.00011) RY ( 2) H 14 s( 0.24%)p99.99( 99.76%) + -0.0010 0.0305 0.0378 0.2004 -0.8980 + 0.3887 + 405. (0.00005) RY ( 3) H 14 s( 23.35%)p 3.28( 76.65%) + 406. (0.00003) RY ( 4) H 14 s( 56.69%)p 0.76( 43.31%) + 407. (0.00001) RY ( 5) H 14 s( 26.45%)p 2.78( 73.55%) + 408. (0.00046) RY ( 1) H 15 s( 94.73%)p 0.06( 5.27%) + -0.0024 0.9733 0.0002 -0.1844 -0.0974 + -0.0957 + 409. (0.00010) RY ( 2) H 15 s( 1.09%)p91.10( 98.91%) + 0.0015 -0.0310 0.0995 0.1292 -0.9153 + 0.3670 + 410. (0.00005) RY ( 3) H 15 s( 17.83%)p 4.61( 82.17%) + 411. (0.00002) RY ( 4) H 15 s( 50.77%)p 0.97( 49.23%) + 412. (0.00000) RY ( 5) H 15 s( 35.69%)p 1.80( 64.31%) + 413. (0.00082) RY ( 1) H 16 s( 97.51%)p 0.03( 2.49%) + 0.0003 0.9875 0.0019 -0.0365 0.1118 + 0.1050 + 414. (0.00012) RY ( 2) H 16 s( 0.58%)p99.99( 99.42%) + -0.0003 -0.0331 0.0686 -0.8584 -0.3412 + 0.3755 + 415. (0.00006) RY ( 3) H 16 s( 29.37%)p 2.40( 70.63%) + 416. (0.00002) RY ( 4) H 16 s( 31.86%)p 2.14( 68.14%) + 417. (0.00001) RY ( 5) H 16 s( 40.78%)p 1.45( 59.22%) + 418. (0.00039) RY ( 1) H 17 s( 93.82%)p 0.07( 6.18%) + -0.0019 0.9686 0.0046 -0.1509 -0.0945 + -0.1734 + 419. (0.00012) RY ( 2) H 17 s( 0.77%)p99.99( 99.23%) + -0.0007 0.0777 -0.0402 0.8264 0.3153 + -0.4583 + 420. (0.00006) RY ( 3) H 17 s( 25.11%)p 2.98( 74.89%) + 421. (0.00002) RY ( 4) H 17 s( 45.82%)p 1.18( 54.18%) + 422. (0.00001) RY ( 5) H 17 s( 34.57%)p 1.89( 65.43%) + 423. (0.00041) RY ( 1) H 18 s( 99.74%)p 0.00( 0.26%) + 0.0000 0.9987 0.0043 -0.0085 -0.0496 + 0.0056 + 424. (0.00012) RY ( 2) H 18 s( 2.64%)p36.94( 97.36%) + -0.0004 -0.0140 0.1617 -0.0822 -0.3567 + -0.9163 + 425. (0.00010) RY ( 3) H 18 s( 94.08%)p 0.06( 5.92%) + -0.0025 -0.0054 0.9699 0.1707 -0.0353 + 0.1697 + 426. (0.00005) RY ( 4) H 18 s( 1.99%)p49.29( 98.01%) + 427. (0.00001) RY ( 5) H 18 s( 1.63%)p60.35( 98.37%) + 428. (0.00051) RY ( 1) H 19 s( 99.32%)p 0.01( 0.68%) + 0.0007 0.9966 0.0034 -0.0693 0.0434 + -0.0102 + 429. (0.00011) RY ( 2) H 19 s( 0.22%)p99.99( 99.78%) + 0.0000 -0.0016 0.0473 -0.0947 -0.3372 + -0.9355 + 430. (0.00010) RY ( 3) H 19 s( 97.49%)p 0.03( 2.51%) + 431. (0.00007) RY ( 4) H 19 s( 0.83%)p99.99( 99.17%) + 432. (0.00001) RY ( 5) H 19 s( 2.21%)p44.32( 97.79%) + 433. (0.00074) RY ( 1) H 20 s( 99.78%)p 0.00( 0.22%) + 0.0015 0.9989 0.0023 -0.0392 0.0228 + 0.0104 + 434. (0.00012) RY ( 2) H 20 s( 14.68%)p 5.81( 85.32%) + -0.0012 0.0109 0.3830 -0.0759 -0.2425 + -0.8880 + 435. (0.00011) RY ( 3) H 20 s( 76.64%)p 0.30( 23.36%) + -0.0029 -0.0008 0.8754 0.2717 0.2899 + 0.2752 + 436. (0.00007) RY ( 4) H 20 s( 6.22%)p15.08( 93.78%) + 437. (0.00001) RY ( 5) H 20 s( 2.75%)p35.36( 97.25%) + + + 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 + =============================================================================== + 26. LP ( 1) N 1 -- -- 135.3 245.8 -- -- -- -- + 28. LP ( 2)Br 10 -- -- 69.4 247.6 -- -- -- -- + 29. LP ( 3)Br 10 -- -- 20.9 79.1 -- -- -- -- + 31. BD ( 2) N 1- C 2 44.6 65.8 56.2 297.2 88.2 59.5 294.7 88.0 + 32. BD ( 3) N 1- C 2 44.6 65.8 61.2 185.7 87.9 64.9 188.8 87.4 + 33. BD ( 1) C 2- C 3 45.0 66.7 43.8 66.2 1.2 -- -- -- + 34. BD ( 1) C 3- C 4 85.7 129.6 84.9 133.8 4.2 93.1 306.3 3.6 + 35. BD ( 1) C 3- C 12 104.2 27.8 103.5 23.4 4.3 74.4 212.7 4.9 + 37. BD ( 1) C 4- C 5 127.2 62.4 127.5 67.0 3.7 53.1 237.5 3.9 + 40. BD ( 1) C 5- C 6 90.4 348.5 91.9 352.5 4.3 91.5 163.7 5.2 + 43. BD ( 1) C 6- C 7 106.8 37.1 107.5 39.7 2.5 73.7 215.4 1.8 + 44. BD ( 1) C 6- C 12 71.0 280.8 71.1 282.7 1.8 109.0 98.6 2.1 + 45. BD ( 2) C 6- C 12 71.0 280.8 157.9 257.7 88.6 160.5 254.2 88.5 + 46. BD ( 1) C 7- C 8 87.6 339.0 88.0 340.0 1.2 92.9 158.0 1.1 + 47. BD ( 2) C 7- C 8 87.6 339.0 20.4 72.9 89.1 20.5 78.3 89.0 + 49. BD ( 1) C 8- C 9 71.0 279.7 71.3 282.0 2.2 109.3 97.5 2.1 + 52. BD ( 1) C 9- C 11 73.3 218.0 72.8 220.3 2.3 106.2 35.6 2.4 + 53. BD ( 2) C 9- C 11 73.3 218.0 20.2 78.0 89.0 21.6 74.4 89.1 + 54. BD ( 1) C 11- C 12 92.4 157.9 92.1 159.4 1.5 86.9 336.0 2.1 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 26. LP ( 1) N 1 59. BD*( 1) C 2- C 3 10.52 0.96 0.090 + 26. LP ( 1) N 1 91. RY (10) N 1 0.62 4.22 0.046 + 26. LP ( 1) N 1 108. RY ( 1) C 2 14.70 1.48 0.132 + 26. LP ( 1) N 1 114. RY ( 7) C 2 1.01 2.98 0.049 + 27. LP ( 1)Br 10 75. BD*( 1) C 8- C 9 1.58 1.35 0.041 + 27. LP ( 1)Br 10 78. BD*( 1) C 9- C 11 1.54 1.36 0.041 + 27. LP ( 1)Br 10 290. RY ( 1) C 9 1.06 2.17 0.043 + 28. LP ( 2)Br 10 72. BD*( 1) C 7- C 8 0.66 0.99 0.023 + 28. LP ( 2)Br 10 75. BD*( 1) C 8- C 9 4.62 0.97 0.060 + 28. LP ( 2)Br 10 78. BD*( 1) C 9- C 11 4.68 0.97 0.060 + 28. LP ( 2)Br 10 80. BD*( 1) C 11- C 12 0.69 1.00 0.023 + 28. LP ( 2)Br 10 291. RY ( 2) C 9 1.00 1.51 0.035 + 29. LP ( 3)Br 10 79. BD*( 2) C 9- C 11 15.69 0.42 0.072 + 29. LP ( 3)Br 10 292. RY ( 3) C 9 1.05 1.37 0.034 + 30. BD ( 1) N 1- C 2 59. BD*( 1) C 2- C 3 2.27 1.43 0.051 + 30. BD ( 1) N 1- C 2 136. RY ( 3) C 3 2.09 3.29 0.074 + 31. BD ( 2) N 1- C 2 60. BD*( 1) C 3- C 4 2.02 0.80 0.036 + 31. BD ( 2) N 1- C 2 62. BD*( 1) C 3- H 13 2.72 0.85 0.043 + 32. BD ( 3) N 1- C 2 60. BD*( 1) C 3- C 4 1.16 0.80 0.027 + 32. BD ( 3) N 1- C 2 61. BD*( 1) C 3- C 12 2.86 0.86 0.044 + 32. BD ( 3) N 1- C 2 62. BD*( 1) C 3- H 13 0.52 0.85 0.019 + 32. BD ( 3) N 1- C 2 71. BD*( 2) C 6- C 12 0.61 0.50 0.016 + 33. BD ( 1) C 2- C 3 56. BD*( 1) N 1- C 2 1.44 1.77 0.045 + 33. BD ( 1) C 2- C 3 65. BD*( 1) C 4- H 15 1.18 1.14 0.033 + 33. BD ( 1) C 2- C 3 70. BD*( 1) C 6- C 12 0.63 1.32 0.026 + 33. BD ( 1) C 2- C 3 71. BD*( 2) C 6- C 12 2.93 0.78 0.043 + 33. BD ( 1) C 2- C 3 82. RY ( 1) N 1 3.76 2.71 0.090 + 33. BD ( 1) C 2- C 3 91. RY (10) N 1 0.50 4.45 0.042 + 33. BD ( 1) C 2- C 3 98. RY (17) N 1 0.61 12.95 0.079 + 33. BD ( 1) C 2- C 3 374. RY ( 3) C 12 0.57 1.71 0.028 + 34. BD ( 1) C 3- C 4 56. BD*( 1) N 1- C 2 2.76 1.68 0.061 + 34. BD ( 1) C 3- C 4 57. BD*( 2) N 1- C 2 4.08 0.81 0.051 + 34. BD ( 1) C 3- C 4 58. BD*( 3) N 1- C 2 2.49 0.81 0.040 + 34. BD ( 1) C 3- C 4 59. BD*( 1) C 2- C 3 0.65 1.10 0.024 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 3- C 12 0.57 1.05 0.022 + 34. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 6 0.67 1.08 0.024 + 34. BD ( 1) C 3- C 4 68. BD*( 1) C 5- H 17 1.52 1.06 0.036 + 34. BD ( 1) C 3- C 4 80. BD*( 1) C 11- C 12 4.37 1.25 0.066 + 34. BD ( 1) C 3- C 4 109. RY ( 2) C 2 0.88 2.33 0.041 + 34. BD ( 1) C 3- C 4 373. RY ( 2) C 12 1.01 1.92 0.039 + 35. BD ( 1) C 3- C 12 56. BD*( 1) N 1- C 2 3.14 1.70 0.065 + 35. BD ( 1) C 3- C 12 58. BD*( 3) N 1- C 2 5.86 0.83 0.062 + 35. BD ( 1) C 3- C 12 59. BD*( 1) C 2- C 3 0.70 1.12 0.025 + 35. BD ( 1) C 3- C 12 63. BD*( 1) C 4- C 5 0.63 1.04 0.023 + 35. BD ( 1) C 3- C 12 64. BD*( 1) C 4- H 14 1.47 1.09 0.036 + 35. BD ( 1) C 3- C 12 66. BD*( 1) C 5- C 6 0.51 1.10 0.021 + 35. BD ( 1) C 3- C 12 69. BD*( 1) C 6- C 7 4.11 1.27 0.065 + 35. BD ( 1) C 3- C 12 78. BD*( 1) C 9- C 11 2.28 1.24 0.047 + 35. BD ( 1) C 3- C 12 80. BD*( 1) C 11- C 12 0.52 1.27 0.023 + 35. BD ( 1) C 3- C 12 110. RY ( 3) C 2 0.98 2.00 0.039 + 35. BD ( 1) C 3- C 12 212. RY ( 1) C 6 1.27 2.42 0.049 + 35. BD ( 1) C 3- C 12 346. RY ( 1) C 11 0.73 2.04 0.034 + 36. BD ( 1) C 3- H 13 56. BD*( 1) N 1- C 2 3.35 1.64 0.066 + 36. BD ( 1) C 3- H 13 57. BD*( 2) N 1- C 2 7.13 0.77 0.066 + 36. BD ( 1) C 3- H 13 58. BD*( 3) N 1- C 2 1.45 0.77 0.030 + 36. BD ( 1) C 3- H 13 63. BD*( 1) C 4- C 5 1.72 0.98 0.037 + 36. BD ( 1) C 3- H 13 65. BD*( 1) C 4- H 15 0.73 1.02 0.024 + 36. BD ( 1) C 3- H 13 70. BD*( 1) C 6- C 12 2.11 1.20 0.045 + 36. BD ( 1) C 3- H 13 71. BD*( 2) C 6- C 12 2.51 0.66 0.036 + 36. BD ( 1) C 3- H 13 161. RY ( 2) C 4 0.61 2.16 0.032 + 36. BD ( 1) C 3- H 13 374. RY ( 3) C 12 0.72 1.59 0.030 + 37. BD ( 1) C 4- C 5 61. BD*( 1) C 3- C 12 0.71 1.05 0.024 + 37. BD ( 1) C 4- C 5 62. BD*( 1) C 3- H 13 1.63 1.04 0.037 + 37. BD ( 1) C 4- C 5 69. BD*( 1) C 6- C 7 4.62 1.25 0.068 + 37. BD ( 1) C 4- C 5 80. BD*( 1) C 11- C 12 0.54 1.25 0.023 + 37. BD ( 1) C 4- C 5 213. RY ( 2) C 6 1.03 1.99 0.040 + 38. BD ( 1) C 4- H 14 59. BD*( 1) C 2- C 3 0.54 1.06 0.021 + 38. BD ( 1) C 4- H 14 61. BD*( 1) C 3- C 12 1.82 1.01 0.038 + 38. BD ( 1) C 4- H 14 66. BD*( 1) C 5- C 6 1.73 1.03 0.038 + 38. BD ( 1) C 4- H 14 67. BD*( 1) C 5- H 16 0.74 1.01 0.024 + 39. BD ( 1) C 4- H 15 59. BD*( 1) C 2- C 3 3.01 1.05 0.050 + 39. BD ( 1) C 4- H 15 62. BD*( 1) C 3- H 13 0.88 0.99 0.026 + 39. BD ( 1) C 4- H 15 67. BD*( 1) C 5- H 16 2.45 1.00 0.044 + 39. BD ( 1) C 4- H 15 68. BD*( 1) C 5- H 17 0.79 1.01 0.025 + 40. BD ( 1) C 5- C 6 60. BD*( 1) C 3- C 4 0.79 1.01 0.025 + 40. BD ( 1) C 5- C 6 61. BD*( 1) C 3- C 12 0.63 1.06 0.023 + 40. BD ( 1) C 5- C 6 64. BD*( 1) C 4- H 14 1.65 1.08 0.038 + 40. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 0.66 1.27 0.026 + 40. BD ( 1) C 5- C 6 70. BD*( 1) C 6- C 12 0.55 1.25 0.023 + 40. BD ( 1) C 5- C 6 72. BD*( 1) C 7- C 8 2.24 1.26 0.047 + 40. BD ( 1) C 5- C 6 80. BD*( 1) C 11- C 12 4.55 1.27 0.068 + 40. BD ( 1) C 5- C 6 238. RY ( 1) C 7 1.13 2.34 0.046 + 40. BD ( 1) C 5- C 6 372. RY ( 1) C 12 1.22 2.37 0.048 + 41. BD ( 1) C 5- H 16 64. BD*( 1) C 4- H 14 0.73 1.01 0.024 + 41. BD ( 1) C 5- H 16 65. BD*( 1) C 4- H 15 2.26 0.99 0.042 + 41. BD ( 1) C 5- H 16 70. BD*( 1) C 6- C 12 0.64 1.18 0.024 + 41. BD ( 1) C 5- H 16 71. BD*( 2) C 6- C 12 6.26 0.64 0.056 + 42. BD ( 1) C 5- H 17 60. BD*( 1) C 3- C 4 2.18 0.94 0.041 + 42. BD ( 1) C 5- H 17 65. BD*( 1) C 4- H 15 0.86 1.00 0.026 + 42. BD ( 1) C 5- H 17 70. BD*( 1) C 6- C 12 2.54 1.18 0.049 + 42. BD ( 1) C 5- H 17 71. BD*( 2) C 6- C 12 2.68 0.65 0.037 + 42. BD ( 1) C 5- H 17 214. RY ( 3) C 6 0.78 1.74 0.033 + 43. BD ( 1) C 6- C 7 61. BD*( 1) C 3- C 12 3.18 1.13 0.053 + 43. BD ( 1) C 6- C 7 63. BD*( 1) C 4- C 5 0.62 1.10 0.023 + 43. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 0.70 1.16 0.025 + 43. BD ( 1) C 6- C 7 70. BD*( 1) C 6- C 12 1.68 1.31 0.042 + 43. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 8 1.25 1.32 0.036 + 43. BD ( 1) C 6- C 7 74. BD*( 1) C 7- H 18 0.60 1.18 0.024 + 43. BD ( 1) C 6- C 7 76. BD*( 1) C 8- H 19 2.41 1.18 0.048 + 43. BD ( 1) C 6- C 7 186. RY ( 1) C 5 0.55 1.97 0.029 + 43. BD ( 1) C 6- C 7 264. RY ( 1) C 8 0.55 2.17 0.031 + 43. BD ( 1) C 6- C 7 265. RY ( 2) C 8 1.26 1.97 0.044 + 43. BD ( 1) C 6- C 7 372. RY ( 1) C 12 1.36 2.44 0.051 + 43. BD ( 1) C 6- C 7 373. RY ( 2) C 12 0.56 2.00 0.030 + 44. BD ( 1) C 6- C 12 62. BD*( 1) C 3- H 13 0.91 1.11 0.028 + 44. BD ( 1) C 6- C 12 66. BD*( 1) C 5- C 6 0.53 1.14 0.022 + 44. BD ( 1) C 6- C 12 68. BD*( 1) C 5- H 17 0.96 1.13 0.029 + 44. BD ( 1) C 6- C 12 69. BD*( 1) C 6- C 7 1.62 1.32 0.041 + 44. BD ( 1) C 6- C 12 74. BD*( 1) C 7- H 18 3.18 1.17 0.054 + 44. BD ( 1) C 6- C 12 80. BD*( 1) C 11- C 12 1.75 1.32 0.043 + 44. BD ( 1) C 6- C 12 81. BD*( 1) C 11- H 20 3.00 1.16 0.053 + 44. BD ( 1) C 6- C 12 134. RY ( 1) C 3 0.56 1.94 0.030 + 44. BD ( 1) C 6- C 12 186. RY ( 1) C 5 0.70 1.96 0.033 + 44. BD ( 1) C 6- C 12 238. RY ( 1) C 7 1.05 2.40 0.045 + 44. BD ( 1) C 6- C 12 239. RY ( 2) C 7 0.86 2.10 0.038 + 44. BD ( 1) C 6- C 12 347. RY ( 2) C 11 1.77 2.04 0.054 + 45. BD ( 2) C 6- C 12 58. BD*( 3) N 1- C 2 1.13 0.51 0.021 + 45. BD ( 2) C 6- C 12 59. BD*( 1) C 2- C 3 4.76 0.80 0.055 + 45. BD ( 2) C 6- C 12 62. BD*( 1) C 3- H 13 2.86 0.74 0.041 + 45. BD ( 2) C 6- C 12 67. BD*( 1) C 5- H 16 4.88 0.75 0.054 + 45. BD ( 2) C 6- C 12 68. BD*( 1) C 5- H 17 2.50 0.76 0.039 + 45. BD ( 2) C 6- C 12 73. BD*( 2) C 7- C 8 34.57 0.39 0.103 + 45. BD ( 2) C 6- C 12 79. BD*( 2) C 9- C 11 38.19 0.37 0.106 + 45. BD ( 2) C 6- C 12 240. RY ( 3) C 7 2.11 0.97 0.040 + 45. BD ( 2) C 6- C 12 348. RY ( 3) C 11 1.31 0.93 0.031 + 46. BD ( 1) C 7- C 8 66. BD*( 1) C 5- C 6 4.64 1.15 0.065 + 46. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 1.55 1.33 0.041 + 46. BD ( 1) C 7- C 8 75. BD*( 1) C 8- C 9 1.59 1.29 0.041 + 46. BD ( 1) C 7- C 8 76. BD*( 1) C 8- H 19 0.56 1.17 0.023 + 46. BD ( 1) C 7- C 8 77. BD*( 1) C 9-Br 10 5.28 0.86 0.060 + 46. BD ( 1) C 7- C 8 212. RY ( 1) C 6 1.72 2.48 0.058 + 46. BD ( 1) C 7- C 8 290. RY ( 1) C 9 1.02 2.11 0.041 + 47. BD ( 2) C 7- C 8 71. BD*( 2) C 6- C 12 36.07 0.40 0.107 + 47. BD ( 2) C 7- C 8 79. BD*( 2) C 9- C 11 36.28 0.37 0.104 + 47. BD ( 2) C 7- C 8 292. RY ( 3) C 9 0.77 1.32 0.029 + 48. BD ( 1) C 7- H 18 70. BD*( 1) C 6- C 12 5.37 1.19 0.071 + 48. BD ( 1) C 7- H 18 75. BD*( 1) C 8- C 9 4.45 1.18 0.065 + 48. BD ( 1) C 7- H 18 76. BD*( 1) C 8- H 19 0.80 1.06 0.026 + 48. BD ( 1) C 7- H 18 212. RY ( 1) C 6 1.93 2.36 0.060 + 48. BD ( 1) C 7- H 18 264. RY ( 1) C 8 1.10 2.05 0.042 + 49. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 8 1.19 1.34 0.036 + 49. BD ( 1) C 8- C 9 74. BD*( 1) C 7- H 18 2.32 1.20 0.047 + 49. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 19 0.74 1.20 0.026 + 49. BD ( 1) C 8- C 9 78. BD*( 1) C 9- C 11 1.24 1.32 0.036 + 49. BD ( 1) C 8- C 9 81. BD*( 1) C 11- H 20 2.73 1.19 0.051 + 49. BD ( 1) C 8- C 9 238. RY ( 1) C 7 1.17 2.43 0.047 + 49. BD ( 1) C 8- C 9 239. RY ( 2) C 7 0.51 2.14 0.029 + 49. BD ( 1) C 8- C 9 346. RY ( 1) C 11 1.84 2.12 0.056 + 50. BD ( 1) C 8- H 19 69. BD*( 1) C 6- C 7 4.10 1.21 0.063 + 50. BD ( 1) C 8- H 19 74. BD*( 1) C 7- H 18 0.83 1.06 0.026 + 50. BD ( 1) C 8- H 19 77. BD*( 1) C 9-Br 10 0.74 0.75 0.021 + 50. BD ( 1) C 8- H 19 78. BD*( 1) C 9- C 11 5.24 1.18 0.070 + 50. BD ( 1) C 8- H 19 238. RY ( 1) C 7 1.56 2.29 0.053 + 50. BD ( 1) C 8- H 19 290. RY ( 1) C 9 1.35 2.00 0.046 + 51. BD ( 1) C 9-Br 10 72. BD*( 1) C 7- C 8 3.53 1.26 0.060 + 51. BD ( 1) C 9-Br 10 76. BD*( 1) C 8- H 19 0.74 1.12 0.026 + 51. BD ( 1) C 9-Br 10 80. BD*( 1) C 11- C 12 3.53 1.27 0.060 + 51. BD ( 1) C 9-Br 10 81. BD*( 1) C 11- H 20 0.74 1.11 0.026 + 51. BD ( 1) C 9-Br 10 264. RY ( 1) C 8 1.23 2.11 0.046 + 51. BD ( 1) C 9-Br 10 346. RY ( 1) C 11 1.43 2.04 0.048 + 52. BD ( 1) C 9- C 11 61. BD*( 1) C 3- C 12 4.74 1.15 0.066 + 52. BD ( 1) C 9- C 11 75. BD*( 1) C 8- C 9 1.19 1.32 0.035 + 52. BD ( 1) C 9- C 11 76. BD*( 1) C 8- H 19 2.58 1.19 0.050 + 52. BD ( 1) C 9- C 11 80. BD*( 1) C 11- C 12 1.76 1.35 0.043 + 52. BD ( 1) C 9- C 11 81. BD*( 1) C 11- H 20 0.85 1.19 0.028 + 52. BD ( 1) C 9- C 11 264. RY ( 1) C 8 1.56 2.18 0.052 + 52. BD ( 1) C 9- C 11 372. RY ( 1) C 12 2.14 2.45 0.065 + 53. BD ( 2) C 9- C 11 71. BD*( 2) C 6- C 12 32.84 0.41 0.104 + 53. BD ( 2) C 9- C 11 73. BD*( 2) C 7- C 8 34.32 0.40 0.105 + 53. BD ( 2) C 9- C 11 266. RY ( 3) C 8 2.60 1.00 0.046 + 53. BD ( 2) C 9- C 11 316. RY ( 1)Br 10 2.39 1.09 0.046 + 54. BD ( 1) C 11- C 12 60. BD*( 1) C 3- C 4 0.67 1.08 0.024 + 54. BD ( 1) C 11- C 12 61. BD*( 1) C 3- C 12 0.55 1.13 0.022 + 54. BD ( 1) C 11- C 12 66. BD*( 1) C 5- C 6 2.71 1.16 0.050 + 54. BD ( 1) C 11- C 12 70. BD*( 1) C 6- C 12 1.76 1.32 0.043 + 54. BD ( 1) C 11- C 12 77. BD*( 1) C 9-Br 10 5.34 0.87 0.061 + 54. BD ( 1) C 11- C 12 78. BD*( 1) C 9- C 11 1.85 1.31 0.044 + 54. BD ( 1) C 11- C 12 81. BD*( 1) C 11- H 20 0.74 1.17 0.026 + 54. BD ( 1) C 11- C 12 135. RY ( 2) C 3 0.52 2.49 0.032 + 54. BD ( 1) C 11- C 12 212. RY ( 1) C 6 1.01 2.49 0.045 + 54. BD ( 1) C 11- C 12 213. RY ( 2) C 6 0.62 2.08 0.032 + 54. BD ( 1) C 11- C 12 290. RY ( 1) C 9 0.65 2.12 0.033 + 54. BD ( 1) C 11- C 12 291. RY ( 2) C 9 0.62 1.85 0.030 + 55. BD ( 1) C 11- H 20 70. BD*( 1) C 6- C 12 5.39 1.20 0.072 + 55. BD ( 1) C 11- H 20 75. BD*( 1) C 8- C 9 4.89 1.18 0.068 + 55. BD ( 1) C 11- H 20 77. BD*( 1) C 9-Br 10 0.68 0.75 0.020 + 55. BD ( 1) C 11- H 20 290. RY ( 1) C 9 1.29 2.00 0.045 + 55. BD ( 1) C 11- H 20 372. RY ( 1) C 12 2.04 2.32 0.061 + 55. BD ( 1) C 11- H 20 378. RY ( 7) C 12 0.51 4.02 0.041 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H8NBr) + ------ Lewis -------------------------------------- + 1. CR ( 1) N 1 1.99999 -14.43294 + 2. CR ( 1) C 2 1.99998 -10.32418 + 3. CR ( 1) C 3 1.99999 -10.35255 + 4. CR ( 1) C 4 1.99999 -10.31584 + 5. CR ( 1) C 5 1.99999 -10.30889 + 6. CR ( 1) C 6 1.99999 -10.31404 + 7. CR ( 1) C 7 1.99999 -10.31062 + 8. CR ( 1) C 8 1.99999 -10.31213 + 9. CR ( 1) C 9 1.99999 -10.35734 + 10. CR ( 1)Br 10 2.00000 -468.48111 + 11. CR ( 2)Br 10 2.00000 -71.63483 + 12. CR ( 3)Br 10 1.99999 -14.52618 + 13. CR ( 4)Br 10 2.00000 -42.05191 + 14. CR ( 5)Br 10 2.00000 -21.06650 + 15. CR ( 6)Br 10 2.00000 -42.04637 + 16. CR ( 7)Br 10 2.00000 -21.06046 + 17. CR ( 8)Br 10 2.00000 -42.04561 + 18. CR ( 9)Br 10 2.00000 -21.05962 + 19. CR (10)Br 10 1.99999 -2.74643 + 20. CR (11)Br 10 1.99999 -2.74533 + 21. CR (12)Br 10 2.00000 -2.73820 + 22. CR (13)Br 10 1.99999 -2.74646 + 23. CR (14)Br 10 1.99999 -2.74034 + 24. CR ( 1) C 11 1.99999 -10.31461 + 25. CR ( 1) C 12 1.99999 -10.32056 + 26. LP ( 1) N 1 1.96665 -0.48538 108(v),59(v),114(v),91(g) + 27. LP ( 1)Br 10 1.99178 -0.75941 75(v),78(v),290(v) + 28. LP ( 2)Br 10 1.97216 -0.37384 78(v),75(v),291(v),80(r) + 72(r) + 29. LP ( 3)Br 10 1.94200 -0.37101 79(v),292(v) + 30. BD ( 1) N 1- C 2 1.99739 -0.95151 59(g),136(v) + 31. BD ( 2) N 1- C 2 1.98803 -0.43325 62(v),60(v) + 32. BD ( 3) N 1- C 2 1.98752 -0.43258 61(v),60(v),71(r),62(v) + 33. BD ( 1) C 2- C 3 1.98246 -0.71303 82(v),71(v),56(g),65(v) + 70(v),98(v),374(v),91(v) + 34. BD ( 1) C 3- C 4 1.96493 -0.62548 80(v),57(v),56(v),58(v) + 68(v),373(v),109(v),66(v) + 59(g),61(g) + 35. BD ( 1) C 3- C 12 1.96266 -0.64623 58(v),69(v),56(v),78(v) + 64(v),212(v),110(v),346(v) + 59(g),63(v),80(g),66(v) + 36. BD ( 1) C 3- H 13 1.95916 -0.59015 57(v),56(v),71(v),70(v) + 63(v),58(v),65(v),374(v) + 161(v) + 37. BD ( 1) C 4- C 5 1.98356 -0.62280 69(v),62(v),213(v),61(v) + 80(r) + 38. BD ( 1) C 4- H 14 1.98628 -0.58240 61(v),66(v),67(v),59(v) + 39. BD ( 1) C 4- H 15 1.98113 -0.57624 59(v),67(v),62(v),68(v) + 40. BD ( 1) C 5- C 6 1.97919 -0.63914 80(v),72(v),64(v),372(v) + 238(v),60(v),69(g),61(v) + 70(g) + 41. BD ( 1) C 5- H 16 1.97178 -0.56779 71(v),65(v),64(v),70(v) + 42. BD ( 1) C 5- H 17 1.97993 -0.57466 71(v),70(v),60(v),65(v) + 214(v) + 43. BD ( 1) C 6- C 7 1.98041 -0.70561 61(v),76(v),70(g),372(v) + 265(v),72(g),66(g),63(v) + 74(g),373(v),186(v),264(v) + 44. BD ( 1) C 6- C 12 1.97316 -0.69263 74(v),81(v),347(v),80(g) + 69(g),238(v),68(v),62(v) + 239(v),186(v),134(v),66(g) + 45. BD ( 2) C 6- C 12 1.64197 -0.32427 79(v),73(v),67(v),59(v) + 62(v),68(v),240(v),348(v) + 58(r) + 46. BD ( 1) C 7- C 8 1.97455 -0.69995 77(v),66(v),212(v),75(g) + 69(g),290(v),76(g) + 47. BD ( 2) C 7- C 8 1.66173 -0.32508 79(v),71(v),292(v) + 48. BD ( 1) C 7- H 18 1.97928 -0.58673 70(v),75(v),212(v),264(v) + 76(v) + 49. BD ( 1) C 8- C 9 1.98414 -0.72473 81(v),74(v),346(v),78(g) + 72(g),238(v),76(g),239(v) + 50. BD ( 1) C 8- H 19 1.97895 -0.58656 78(v),69(v),238(v),290(v) + 74(v),77(v) + 51. BD ( 1) C 9-Br 10 1.98350 -0.64571 72(v),80(v),346(v),264(v) + 76(v),81(v) + 52. BD ( 1) C 9- C 11 1.98124 -0.72334 61(v),76(v),372(v),80(g) + 264(v),75(g),81(g) + 53. BD ( 2) C 9- C 11 1.67945 -0.34104 73(v),71(v),266(v),316(v) + 54. BD ( 1) C 11- C 12 1.97398 -0.71018 77(v),66(v),78(g),70(g) + 212(v),81(g),60(v),290(v) + 291(v),213(v),61(g),135(v) + 55. BD ( 1) C 11- H 20 1.97853 -0.58952 70(v),75(v),372(v),290(v) + 77(v),378(v) + ------ non-Lewis ---------------------------------- + 56. BD*( 1) N 1- C 2 0.00968 1.05208 + 57. BD*( 2) N 1- C 2 0.03015 0.18012 + 58. BD*( 3) N 1- C 2 0.03070 0.18175 + 59. BD*( 1) C 2- C 3 0.03538 0.47442 + 60. BD*( 1) C 3- C 4 0.01677 0.36939 + 61. BD*( 1) C 3- C 12 0.02697 0.42374 + 62. BD*( 1) C 3- H 13 0.02092 0.41753 + 63. BD*( 1) C 4- C 5 0.00760 0.39323 + 64. BD*( 1) C 4- H 14 0.00861 0.44061 + 65. BD*( 1) C 4- H 15 0.01077 0.42633 + 66. BD*( 1) C 5- C 6 0.01861 0.44984 + 67. BD*( 1) C 5- H 16 0.01709 0.42736 + 68. BD*( 1) C 5- H 17 0.01139 0.43595 + 69. BD*( 1) C 6- C 7 0.01980 0.62821 + 70. BD*( 1) C 6- C 12 0.02826 0.60780 + 71. BD*( 2) C 6- C 12 0.35937 0.07067 + 72. BD*( 1) C 7- C 8 0.01379 0.61593 + 73. BD*( 2) C 7- C 8 0.32275 0.06182 + 74. BD*( 1) C 7- H 18 0.01350 0.47241 + 75. BD*( 1) C 8- C 9 0.02685 0.59459 + 76. BD*( 1) C 8- H 19 0.01285 0.47144 + 77. BD*( 1) C 9-Br 10 0.02873 0.16418 + 78. BD*( 1) C 9- C 11 0.02577 0.59678 + 79. BD*( 2) C 9- C 11 0.38040 0.04704 + 80. BD*( 1) C 11- C 12 0.02155 0.62637 + 81. BD*( 1) C 11- H 20 0.01465 0.46427 + 82. RY ( 1) N 1 0.00300 1.99550 + 83. RY ( 2) N 1 0.00021 1.10568 + 84. RY ( 3) N 1 0.00011 1.03942 + 85. RY ( 4) N 1 0.00004 1.09392 + 86. RY ( 5) N 1 0.00002 1.54050 + 87. RY ( 6) N 1 0.00001 2.81323 + 88. RY ( 7) N 1 0.00000 1.61044 + 89. RY ( 8) N 1 0.00001 1.70733 + 90. RY ( 9) N 1 0.00000 3.20216 + 91. RY (10) N 1 0.00000 3.73441 + 92. RY (11) N 1 0.00000 7.19874 + 93. RY (12) N 1 0.00000 3.52849 + 94. RY (13) N 1 0.00000 5.56334 + 95. RY (14) N 1 0.00000 4.83294 + 96. RY (15) N 1 0.00000 7.08107 + 97. RY (16) N 1 0.00000 4.67956 + 98. RY (17) N 1 0.00000 12.24095 + 99. RY (18) N 1 0.00000 4.75438 + 100. RY (19) N 1 0.00000 5.35732 + 101. RY (20) N 1 0.00000 5.92516 + 102. RY (21) N 1 0.00000 4.46510 + 103. RY (22) N 1 0.00000 8.39696 + 104. RY (23) N 1 0.00000 5.54012 + 105. RY (24) N 1 0.00000 4.12148 + 106. RY (25) N 1 0.00000 4.11915 + 107. RY (26) N 1 0.00000 4.86799 + 108. RY ( 1) C 2 0.01806 0.99437 + 109. RY ( 2) C 2 0.00184 1.70726 + 110. RY ( 3) C 2 0.00131 1.35647 + 111. RY ( 4) C 2 0.00050 2.47386 + 112. RY ( 5) C 2 0.00020 1.84284 + 113. RY ( 6) C 2 0.00012 2.04329 + 114. RY ( 7) C 2 0.00008 2.49227 + 115. RY ( 8) C 2 0.00005 2.49148 + 116. RY ( 9) C 2 0.00002 2.61769 + 117. RY (10) C 2 0.00002 2.42120 + 118. RY (11) C 2 0.00001 2.68145 + 119. RY (12) C 2 0.00001 2.67236 + 120. RY (13) C 2 0.00001 2.87973 + 121. RY (14) C 2 0.00000 3.84114 + 122. RY (15) C 2 0.00000 3.38986 + 123. RY (16) C 2 0.00000 2.58783 + 124. RY (17) C 2 0.00000 3.67373 + 125. RY (18) C 2 0.00000 11.14726 + 126. RY (19) C 2 0.00000 2.79222 + 127. RY (20) C 2 0.00000 3.00290 + 128. RY (21) C 2 0.00000 4.08601 + 129. RY (22) C 2 0.00000 3.21523 + 130. RY (23) C 2 0.00000 5.30822 + 131. RY (24) C 2 0.00000 2.89492 + 132. RY (25) C 2 0.00000 2.60755 + 133. RY (26) C 2 0.00000 3.60754 + 134. RY ( 1) C 3 0.00279 1.25219 + 135. RY ( 2) C 3 0.00129 1.78122 + 136. RY ( 3) C 3 0.00112 2.33433 + 137. RY ( 4) C 3 0.00083 1.64961 + 138. RY ( 5) C 3 0.00056 2.38996 + 139. RY ( 6) C 3 0.00038 2.32681 + 140. RY ( 7) C 3 0.00030 3.22720 + 141. RY ( 8) C 3 0.00016 2.70141 + 142. RY ( 9) C 3 0.00014 2.62031 + 143. RY (10) C 3 0.00010 2.96516 + 144. RY (11) C 3 0.00008 2.15067 + 145. RY (12) C 3 0.00006 3.28159 + 146. RY (13) C 3 0.00004 2.50567 + 147. RY (14) C 3 0.00002 2.75931 + 148. RY (15) C 3 0.00001 3.00697 + 149. RY (16) C 3 0.00001 3.18829 + 150. RY (17) C 3 0.00001 4.14619 + 151. RY (18) C 3 0.00001 4.96314 + 152. RY (19) C 3 0.00000 4.55622 + 153. RY (20) C 3 0.00000 7.63878 + 154. RY (21) C 3 0.00000 3.80389 + 155. RY (22) C 3 0.00000 6.55869 + 156. RY (23) C 3 0.00000 4.15629 + 157. RY (24) C 3 0.00000 3.99899 + 158. RY (25) C 3 0.00000 4.02763 + 159. RY (26) C 3 0.00000 3.73977 + 160. RY ( 1) C 4 0.00155 1.34497 + 161. RY ( 2) C 4 0.00112 1.57117 + 162. RY ( 3) C 4 0.00040 1.24303 + 163. RY ( 4) C 4 0.00032 1.74198 + 164. RY ( 5) C 4 0.00019 3.19367 + 165. RY ( 6) C 4 0.00015 2.96519 + 166. RY ( 7) C 4 0.00012 2.56551 + 167. RY ( 8) C 4 0.00007 1.72997 + 168. RY ( 9) C 4 0.00007 2.88870 + 169. RY (10) C 4 0.00003 2.30285 + 170. RY (11) C 4 0.00002 1.86432 + 171. RY (12) C 4 0.00001 2.67359 + 172. RY (13) C 4 0.00001 1.83853 + 173. RY (14) C 4 0.00001 2.58556 + 174. RY (15) C 4 0.00000 3.23303 + 175. RY (16) C 4 0.00000 2.96817 + 176. RY (17) C 4 0.00000 3.57013 + 177. RY (18) C 4 0.00000 11.15353 + 178. RY (19) C 4 0.00000 2.93911 + 179. RY (20) C 4 0.00000 3.36924 + 180. RY (21) C 4 0.00000 4.27261 + 181. RY (22) C 4 0.00000 7.09677 + 182. RY (23) C 4 0.00000 3.87219 + 183. RY (24) C 4 0.00000 3.59425 + 184. RY (25) C 4 0.00000 4.76206 + 185. RY (26) C 4 0.00000 4.20993 + 186. RY ( 1) C 5 0.00197 1.26300 + 187. RY ( 2) C 5 0.00114 1.57362 + 188. RY ( 3) C 5 0.00065 1.68719 + 189. RY ( 4) C 5 0.00039 2.17966 + 190. RY ( 5) C 5 0.00022 2.14075 + 191. RY ( 6) C 5 0.00015 2.02704 + 192. RY ( 7) C 5 0.00009 3.16540 + 193. RY ( 8) C 5 0.00006 1.71772 + 194. RY ( 9) C 5 0.00005 1.93698 + 195. RY (10) C 5 0.00002 2.25951 + 196. RY (11) C 5 0.00002 2.95803 + 197. RY (12) C 5 0.00001 2.83657 + 198. RY (13) C 5 0.00001 2.95714 + 199. RY (14) C 5 0.00001 3.10577 + 200. RY (15) C 5 0.00000 2.76317 + 201. RY (16) C 5 0.00000 2.09904 + 202. RY (17) C 5 0.00000 3.77686 + 203. RY (18) C 5 0.00000 4.16070 + 204. RY (19) C 5 0.00000 3.92967 + 205. RY (20) C 5 0.00000 6.96484 + 206. RY (21) C 5 0.00000 5.80132 + 207. RY (22) C 5 0.00000 5.68386 + 208. RY (23) C 5 0.00000 4.20786 + 209. RY (24) C 5 0.00000 8.05672 + 210. RY (25) C 5 0.00000 3.17300 + 211. RY (26) C 5 0.00000 2.87095 + 212. RY ( 1) C 6 0.00399 1.77658 + 213. RY ( 2) C 6 0.00239 1.36778 + 214. RY ( 3) C 6 0.00168 1.16908 + 215. RY ( 4) C 6 0.00061 1.48077 + 216. RY ( 5) C 6 0.00044 3.13204 + 217. RY ( 6) C 6 0.00032 2.80419 + 218. RY ( 7) C 6 0.00031 3.36476 + 219. RY ( 8) C 6 0.00021 3.22990 + 220. RY ( 9) C 6 0.00013 3.01862 + 221. RY (10) C 6 0.00006 2.97950 + 222. RY (11) C 6 0.00005 3.22780 + 223. RY (12) C 6 0.00005 2.69591 + 224. RY (13) C 6 0.00004 2.66077 + 225. RY (14) C 6 0.00002 2.34862 + 226. RY (15) C 6 0.00001 2.58924 + 227. RY (16) C 6 0.00001 3.22699 + 228. RY (17) C 6 0.00000 2.91723 + 229. RY (18) C 6 0.00000 4.13413 + 230. RY (19) C 6 0.00000 2.60459 + 231. RY (20) C 6 0.00000 3.87054 + 232. RY (21) C 6 0.00000 2.47537 + 233. RY (22) C 6 0.00000 4.92912 + 234. RY (23) C 6 0.00000 3.51623 + 235. RY (24) C 6 0.00000 4.29611 + 236. RY (25) C 6 0.00000 9.83549 + 237. RY (26) C 6 0.00000 9.47133 + 238. RY ( 1) C 7 0.00405 1.70311 + 239. RY ( 2) C 7 0.00165 1.41099 + 240. RY ( 3) C 7 0.00102 0.64416 + 241. RY ( 4) C 7 0.00061 1.68279 + 242. RY ( 5) C 7 0.00035 3.06987 + 243. RY ( 6) C 7 0.00026 3.32073 + 244. RY ( 7) C 7 0.00010 2.50434 + 245. RY ( 8) C 7 0.00005 2.26501 + 246. RY ( 9) C 7 0.00004 1.78121 + 247. RY (10) C 7 0.00003 2.98995 + 248. RY (11) C 7 0.00002 2.34145 + 249. RY (12) C 7 0.00001 2.44757 + 250. RY (13) C 7 0.00001 1.69305 + 251. RY (14) C 7 0.00000 3.65184 + 252. RY (15) C 7 0.00000 3.52577 + 253. RY (16) C 7 0.00000 5.63444 + 254. RY (17) C 7 0.00000 3.13122 + 255. RY (18) C 7 0.00000 11.55725 + 256. RY (19) C 7 0.00000 3.68159 + 257. RY (20) C 7 0.00000 3.27244 + 258. RY (21) C 7 0.00000 4.77267 + 259. RY (22) C 7 0.00000 3.35901 + 260. RY (23) C 7 0.00000 2.68546 + 261. RY (24) C 7 0.00000 3.08505 + 262. RY (25) C 7 0.00000 5.11195 + 263. RY (26) C 7 0.00000 4.07993 + 264. RY ( 1) C 8 0.00459 1.45976 + 265. RY ( 2) C 8 0.00191 1.26187 + 266. RY ( 3) C 8 0.00131 0.65697 + 267. RY ( 4) C 8 0.00076 1.68748 + 268. RY ( 5) C 8 0.00038 2.56390 + 269. RY ( 6) C 8 0.00032 1.97095 + 270. RY ( 7) C 8 0.00016 2.42437 + 271. RY ( 8) C 8 0.00013 1.73951 + 272. RY ( 9) C 8 0.00007 2.94958 + 273. RY (10) C 8 0.00005 2.65590 + 274. RY (11) C 8 0.00001 3.12461 + 275. RY (12) C 8 0.00001 3.65669 + 276. RY (13) C 8 0.00000 2.89662 + 277. RY (14) C 8 0.00000 2.15896 + 278. RY (15) C 8 0.00000 4.32174 + 279. RY (16) C 8 0.00000 3.05415 + 280. RY (17) C 8 0.00000 3.30484 + 281. RY (18) C 8 0.00000 3.54165 + 282. RY (19) C 8 0.00000 3.82663 + 283. RY (20) C 8 0.00000 3.68564 + 284. RY (21) C 8 0.00000 4.08565 + 285. RY (22) C 8 0.00000 15.20198 + 286. RY (23) C 8 0.00000 3.27350 + 287. RY (24) C 8 0.00000 3.13966 + 288. RY (25) C 8 0.00000 3.40237 + 289. RY (26) C 8 0.00000 2.48137 + 290. RY ( 1) C 9 0.00510 1.41202 + 291. RY ( 2) C 9 0.00473 1.13911 + 292. RY ( 3) C 9 0.00279 0.99716 + 293. RY ( 4) C 9 0.00060 1.04755 + 294. RY ( 5) C 9 0.00053 1.89551 + 295. RY ( 6) C 9 0.00047 2.51474 + 296. RY ( 7) C 9 0.00027 1.14079 + 297. RY ( 8) C 9 0.00026 3.60343 + 298. RY ( 9) C 9 0.00024 2.96673 + 299. RY (10) C 9 0.00007 2.21085 + 300. RY (11) C 9 0.00003 2.75575 + 301. RY (12) C 9 0.00001 2.48017 + 302. RY (13) C 9 0.00001 3.02109 + 303. RY (14) C 9 0.00000 2.66231 + 304. RY (15) C 9 0.00000 2.36784 + 305. RY (16) C 9 0.00000 3.05683 + 306. RY (17) C 9 0.00000 2.67274 + 307. RY (18) C 9 0.00000 3.41073 + 308. RY (19) C 9 0.00000 5.63944 + 309. RY (20) C 9 0.00000 15.37324 + 310. RY (21) C 9 0.00000 3.70722 + 311. RY (22) C 9 0.00000 3.15540 + 312. RY (23) C 9 0.00000 3.36508 + 313. RY (24) C 9 0.00000 2.42999 + 314. RY (25) C 9 0.00000 3.72056 + 315. RY (26) C 9 0.00000 3.44227 + 316. RY ( 1)Br 10 0.00324 0.75146 + 317. RY ( 2)Br 10 0.00115 1.02708 + 318. RY ( 3)Br 10 0.00021 0.85086 + 319. RY ( 4)Br 10 0.00016 0.99556 + 320. RY ( 5)Br 10 0.00011 0.51641 + 321. RY ( 6)Br 10 0.00003 1.24981 + 322. RY ( 7)Br 10 0.00002 1.13758 + 323. RY ( 8)Br 10 0.00001 1.47773 + 324. RY ( 9)Br 10 0.00001 1.40631 + 325. RY (10)Br 10 0.00001 1.01422 + 326. RY (11)Br 10 0.00000 3.76077 + 327. RY (12)Br 10 0.00000 2.01927 + 328. RY (13)Br 10 0.00000 3.02529 + 329. RY (14)Br 10 0.00000 2.33000 + 330. RY (15)Br 10 0.00000 1.79025 + 331. RY (16)Br 10 0.00000 2.33091 + 332. RY (17)Br 10 0.00000 1.66962 + 333. RY (18)Br 10 0.00000 3.13151 + 334. RY (19)Br 10 0.00000 2.86050 + 335. RY (20)Br 10 0.00000 2.22506 + 336. RY (21)Br 10 0.00000 2.85038 + 337. RY (22)Br 10 0.00000 1.75760 + 338. RY (23)Br 10 0.00000 4.14419 + 339. RY (24)Br 10 0.00000 3.87611 + 340. RY (25)Br 10 0.00000 2.05004 + 341. RY (26)Br 10 0.00000 3.88884 + 342. RY (27)Br 10 0.00000 1.83460 + 343. RY (28)Br 10 0.00000 1.62707 + 344. RY (29)Br 10 0.00000 2.78560 + 345. RY (30)Br 10 0.00000 2.45398 + 346. RY ( 1) C 11 0.00482 1.39132 + 347. RY ( 2) C 11 0.00250 1.34247 + 348. RY ( 3) C 11 0.00130 0.60580 + 349. RY ( 4) C 11 0.00090 1.76364 + 350. RY ( 5) C 11 0.00037 2.57629 + 351. RY ( 6) C 11 0.00033 2.52677 + 352. RY ( 7) C 11 0.00022 2.47009 + 353. RY ( 8) C 11 0.00015 1.54730 + 354. RY ( 9) C 11 0.00011 2.06831 + 355. RY (10) C 11 0.00005 2.69961 + 356. RY (11) C 11 0.00003 2.55074 + 357. RY (12) C 11 0.00002 3.42308 + 358. RY (13) C 11 0.00002 2.39928 + 359. RY (14) C 11 0.00001 3.07260 + 360. RY (15) C 11 0.00001 3.27184 + 361. RY (16) C 11 0.00001 2.62623 + 362. RY (17) C 11 0.00000 2.83784 + 363. RY (18) C 11 0.00000 3.00269 + 364. RY (19) C 11 0.00000 3.60914 + 365. RY (20) C 11 0.00000 12.90285 + 366. RY (21) C 11 0.00000 4.17115 + 367. RY (22) C 11 0.00000 3.41356 + 368. RY (23) C 11 0.00000 5.20670 + 369. RY (24) C 11 0.00000 3.27485 + 370. RY (25) C 11 0.00000 6.86064 + 371. RY (26) C 11 0.00000 3.50467 + 372. RY ( 1) C 12 0.00463 1.73039 + 373. RY ( 2) C 12 0.00261 1.29612 + 374. RY ( 3) C 12 0.00175 0.99891 + 375. RY ( 4) C 12 0.00075 1.46773 + 376. RY ( 5) C 12 0.00049 2.99410 + 377. RY ( 6) C 12 0.00039 2.75282 + 378. RY ( 7) C 12 0.00036 3.43246 + 379. RY ( 8) C 12 0.00023 2.36196 + 380. RY ( 9) C 12 0.00018 2.80957 + 381. RY (10) C 12 0.00016 2.79041 + 382. RY (11) C 12 0.00010 2.62718 + 383. RY (12) C 12 0.00005 3.10165 + 384. RY (13) C 12 0.00004 3.60824 + 385. RY (14) C 12 0.00003 3.07903 + 386. RY (15) C 12 0.00002 2.70729 + 387. RY (16) C 12 0.00002 3.40685 + 388. RY (17) C 12 0.00001 3.15655 + 389. RY (18) C 12 0.00001 2.78822 + 390. RY (19) C 12 0.00000 3.59074 + 391. RY (20) C 12 0.00000 3.97835 + 392. RY (21) C 12 0.00000 4.77501 + 393. RY (22) C 12 0.00000 2.74157 + 394. RY (23) C 12 0.00000 4.98150 + 395. RY (24) C 12 0.00000 7.25899 + 396. RY (25) C 12 0.00000 4.78154 + 397. RY (26) C 12 0.00000 10.74722 + 398. RY ( 1) H 13 0.00066 1.16041 + 399. RY ( 2) H 13 0.00012 2.39908 + 400. RY ( 3) H 13 0.00010 2.47154 + 401. RY ( 4) H 13 0.00004 2.46051 + 402. RY ( 5) H 13 0.00002 2.42038 + 403. RY ( 1) H 14 0.00036 0.83674 + 404. RY ( 2) H 14 0.00011 2.42645 + 405. RY ( 3) H 14 0.00005 2.41700 + 406. RY ( 4) H 14 0.00003 2.24697 + 407. RY ( 5) H 14 0.00001 2.48677 + 408. RY ( 1) H 15 0.00046 0.85441 + 409. RY ( 2) H 15 0.00010 2.41781 + 410. RY ( 3) H 15 0.00005 2.49637 + 411. RY ( 4) H 15 0.00002 2.28068 + 412. RY ( 5) H 15 0.00000 2.37646 + 413. RY ( 1) H 16 0.00082 0.80734 + 414. RY ( 2) H 16 0.00012 2.42169 + 415. RY ( 3) H 16 0.00006 2.30459 + 416. RY ( 4) H 16 0.00002 2.50525 + 417. RY ( 5) H 16 0.00001 2.50327 + 418. RY ( 1) H 17 0.00039 0.98172 + 419. RY ( 2) H 17 0.00012 2.41975 + 420. RY ( 3) H 17 0.00006 2.31407 + 421. RY ( 4) H 17 0.00002 2.31441 + 422. RY ( 5) H 17 0.00001 2.45515 + 423. RY ( 1) H 18 0.00041 0.73237 + 424. RY ( 2) H 18 0.00012 2.20169 + 425. RY ( 3) H 18 0.00010 2.02019 + 426. RY ( 4) H 18 0.00005 2.57717 + 427. RY ( 5) H 18 0.00001 3.03503 + 428. RY ( 1) H 19 0.00051 0.63679 + 429. RY ( 2) H 19 0.00011 2.19726 + 430. RY ( 3) H 19 0.00010 2.09712 + 431. RY ( 4) H 19 0.00007 2.53678 + 432. RY ( 5) H 19 0.00001 3.01750 + 433. RY ( 1) H 20 0.00074 0.65035 + 434. RY ( 2) H 20 0.00012 2.20243 + 435. RY ( 3) H 20 0.00011 2.14971 + 436. RY ( 4) H 20 0.00007 2.53258 + 437. RY ( 5) H 20 0.00001 3.05466 + ------------------------------- + Total Lewis 108.36730 ( 98.5157%) + Valence non-Lewis 1.51290 ( 1.3754%) + Rydberg non-Lewis 0.11980 ( 0.1089%) + ------------------------------- + Total unit 1 110.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 1 10 3 END + BOND T 1 2 S 2 3 S 3 4 S 3 12 S 3 13 S 4 5 S 4 14 S 4 15 S 5 6 S 5 16 S 5 17 + S 6 7 D 6 12 D 7 8 S 7 18 S 8 9 S 8 19 S 9 10 D 9 11 S 11 12 S 11 20 + END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.48111 10. CR ( 1)Br 10 + 2. 2.00000 -71.63483 11. CR ( 2)Br 10 + 3. 2.00000 -42.05191 13. CR ( 4)Br 10 + 4. 2.00000 -42.04637 15. CR ( 6)Br 10 + 5. 2.00000 -21.06046 16. CR ( 7)Br 10 + 6. 2.00000 -42.04561 17. CR ( 8)Br 10 + 7. 2.00000 -21.05962 18. CR ( 9)Br 10 + 8. 2.00000 -21.06650 14. CR ( 5)Br 10 + 9. 2.00000 -2.73820 21. CR (12)Br 10 + 10. 1.99999 -2.74533 20. CR (11)Br 10 + 11. 1.99999 -2.74034 23. CR (14)Br 10 + 12. 1.99999 -14.43294 1. CR ( 1) N 1 + 13. 1.99999 -10.31584 4. CR ( 1) C 4 + 14. 1.99999 -10.30889 5. CR ( 1) C 5 + 15. 1.99999 -10.31062 7. CR ( 1) C 7 + 16. 1.99999 -10.31213 8. CR ( 1) C 8 + 17. 1.99999 -10.35734 9. CR ( 1) C 9 + 18. 1.99999 -2.74643 19. CR (10)Br 10 + 19. 1.99999 -2.74646 22. CR (13)Br 10 + 20. 1.99999 -10.31461 24. CR ( 1) C 11 + 21. 1.99999 -10.35255 3. CR ( 1) C 3 + 22. 1.99999 -10.31404 6. CR ( 1) C 6 + 23. 1.99999 -14.52618 12. CR ( 3)Br 10 + 24. 1.99999 -10.32056 25. CR ( 1) C 12 + 25. 1.99998 -10.32418 2. CR ( 1) C 2 + 26. 1.99739 -0.95151 30. BD ( 1) N 1- C 2 + 27. 1.99178 -0.75941 27. LP ( 1)Br 10 + 28. 1.98803 -0.43325 31. BD ( 2) N 1- C 2 + 29. 1.98752 -0.43258 32. BD ( 3) N 1- C 2 + 30. 1.98628 -0.58240 38. BD ( 1) C 4- H 14 + 31. 1.98414 -0.72473 49. BD ( 1) C 8- C 9 + 32. 1.98356 -0.62280 37. BD ( 1) C 4- C 5 + 33. 1.98350 -0.64571 51. BD ( 1) C 9-Br 10 + 34. 1.98246 -0.71303 33. BD ( 1) C 2- C 3 + 35. 1.98124 -0.72334 52. BD ( 1) C 9- C 11 + 36. 1.98113 -0.57624 39. BD ( 1) C 4- H 15 + 37. 1.98041 -0.70561 43. BD ( 1) C 6- C 7 + 38. 1.97993 -0.57466 42. BD ( 1) C 5- H 17 + 39. 1.97928 -0.58673 48. BD ( 1) C 7- H 18 + 40. 1.97919 -0.63914 40. BD ( 1) C 5- C 6 + 41. 1.97895 -0.58656 50. BD ( 1) C 8- H 19 + 42. 1.97853 -0.58952 55. BD ( 1) C 11- H 20 + 43. 1.97455 -0.69995 46. BD ( 1) C 7- C 8 + 44. 1.97398 -0.71018 54. BD ( 1) C 11- C 12 + 45. 1.97316 -0.69263 44. BD ( 1) C 6- C 12 + 46. 1.97216 -0.37384 28. LP ( 2)Br 10 + 47. 1.97178 -0.56779 41. BD ( 1) C 5- H 16 + 48. 1.96665 -0.48538 26. LP ( 1) N 1 + 49. 1.96493 -0.62548 34. BD ( 1) C 3- C 4 + 50. 1.96266 -0.64623 35. BD ( 1) C 3- C 12 + 51. 1.95916 -0.59015 36. BD ( 1) C 3- H 13 + 52. 1.94200 -0.37101 29. LP ( 3)Br 10 + 53. 1.67945 -0.34104 53. BD ( 2) C 9- C 11 + 54. 1.66173 -0.32508 47. BD ( 2) C 7- C 8 + 55. 1.64197 -0.32427 45. BD ( 2) C 6- C 12 + 56. 0.38040 0.04704 79. BD*( 2) C 9- C 11 + 57. 0.35937 0.07067 71. BD*( 2) C 6- C 12 + 58. 0.32275 0.06182 73. BD*( 2) C 7- C 8 + 59. 0.03538 0.47442 59. BD*( 1) C 2- C 3 + 60. 0.03070 0.18175 58. BD*( 3) N 1- C 2 + 61. 0.03015 0.18012 57. BD*( 2) N 1- C 2 + 62. 0.02873 0.16418 77. BD*( 1) C 9-Br 10 + 63. 0.02826 0.60780 70. BD*( 1) C 6- C 12 + 64. 0.02697 0.42374 61. BD*( 1) C 3- C 12 + 65. 0.02685 0.59459 75. BD*( 1) C 8- C 9 + 66. 0.02577 0.59678 78. BD*( 1) C 9- C 11 + 67. 0.02155 0.62637 80. BD*( 1) C 11- C 12 + 68. 0.02092 0.41753 62. BD*( 1) C 3- H 13 + 69. 0.01980 0.62821 69. BD*( 1) C 6- C 7 + 70. 0.01861 0.44984 66. BD*( 1) C 5- C 6 + 71. 0.01806 0.99437 108. RY ( 1) C 2 + 72. 0.01709 0.42736 67. BD*( 1) C 5- H 16 + 73. 0.01677 0.36939 60. BD*( 1) C 3- C 4 + 74. 0.01465 0.46427 81. BD*( 1) C 11- H 20 + 75. 0.01379 0.61593 72. BD*( 1) C 7- C 8 + 76. 0.01350 0.47241 74. BD*( 1) C 7- H 18 + 77. 0.01285 0.47144 76. BD*( 1) C 8- H 19 + 78. 0.01139 0.43595 68. BD*( 1) C 5- H 17 + 79. 0.01077 0.42633 65. BD*( 1) C 4- H 15 + 80. 0.00968 1.05208 56. BD*( 1) N 1- C 2 + 81. 0.00861 0.44061 64. BD*( 1) C 4- H 14 + 82. 0.00760 0.39323 63. BD*( 1) C 4- C 5 + 83. 0.00510 1.41202 290. RY ( 1) C 9 + 84. 0.00482 1.39132 346. RY ( 1) C 11 + 85. 0.00473 1.13911 291. RY ( 2) C 9 + 86. 0.00463 1.73039 372. RY ( 1) C 12 + 87. 0.00459 1.45976 264. RY ( 1) C 8 + 88. 0.00405 1.70311 238. RY ( 1) C 7 + 89. 0.00399 1.77658 212. RY ( 1) C 6 + 90. 0.00324 0.75146 316. RY ( 1)Br 10 + 91. 0.00300 1.99550 82. RY ( 1) N 1 + 92. 0.00279 0.99716 292. RY ( 3) C 9 + 93. 0.00279 1.25219 134. RY ( 1) C 3 + 94. 0.00261 1.29612 373. RY ( 2) C 12 + 95. 0.00250 1.34247 347. RY ( 2) C 11 + 96. 0.00239 1.36778 213. RY ( 2) C 6 + 97. 0.00197 1.26300 186. RY ( 1) C 5 + 98. 0.00191 1.26187 265. RY ( 2) C 8 + 99. 0.00184 1.70726 109. RY ( 2) C 2 + 100. 0.00175 0.99891 374. RY ( 3) C 12 + 101. 0.00168 1.16908 214. RY ( 3) C 6 + 102. 0.00165 1.41099 239. RY ( 2) C 7 + 103. 0.00155 1.34497 160. RY ( 1) C 4 + 104. 0.00131 1.35647 110. RY ( 3) C 2 + 105. 0.00131 0.65697 266. RY ( 3) C 8 + 106. 0.00130 0.60580 348. RY ( 3) C 11 + 107. 0.00129 1.78122 135. RY ( 2) C 3 + 108. 0.00115 1.02708 317. RY ( 2)Br 10 + 109. 0.00114 1.57362 187. RY ( 2) C 5 + 110. 0.00112 1.57117 161. RY ( 2) C 4 + 111. 0.00112 2.33433 136. RY ( 3) C 3 + 112. 0.00102 0.64416 240. RY ( 3) C 7 + 113. 0.00090 1.76364 349. RY ( 4) C 11 + 114. 0.00083 1.64961 137. RY ( 4) C 3 + 115. 0.00082 0.80734 413. RY ( 1) H 16 + 116. 0.00076 1.68748 267. RY ( 4) C 8 + 117. 0.00075 1.46773 375. RY ( 4) C 12 + 118. 0.00074 0.65035 433. RY ( 1) H 20 + 119. 0.00066 1.16041 398. RY ( 1) H 13 + 120. 0.00065 1.68719 188. RY ( 3) C 5 + 121. 0.00061 1.68279 241. RY ( 4) C 7 + 122. 0.00061 1.48077 215. RY ( 4) C 6 + 123. 0.00060 1.04755 293. RY ( 4) C 9 + 124. 0.00056 2.38996 138. RY ( 5) C 3 + 125. 0.00053 1.89551 294. RY ( 5) C 9 + 126. 0.00051 0.63679 428. RY ( 1) H 19 + 127. 0.00050 2.47386 111. RY ( 4) C 2 + 128. 0.00049 2.99410 376. RY ( 5) C 12 + 129. 0.00047 2.51474 295. RY ( 6) C 9 + 130. 0.00046 0.85441 408. RY ( 1) H 15 + 131. 0.00044 3.13204 216. RY ( 5) C 6 + 132. 0.00041 0.73237 423. RY ( 1) H 18 + 133. 0.00040 1.24303 162. RY ( 3) C 4 + 134. 0.00039 0.98172 418. RY ( 1) H 17 + 135. 0.00039 2.17966 189. RY ( 4) C 5 + 136. 0.00039 2.75282 377. RY ( 6) C 12 + 137. 0.00038 2.32681 139. RY ( 6) C 3 + 138. 0.00038 2.56390 268. RY ( 5) C 8 + 139. 0.00037 2.57629 350. RY ( 5) C 11 + 140. 0.00036 0.83674 403. RY ( 1) H 14 + 141. 0.00036 3.43246 378. RY ( 7) C 12 + 142. 0.00035 3.06987 242. RY ( 5) C 7 + 143. 0.00033 2.52677 351. RY ( 6) C 11 + 144. 0.00032 2.80419 217. RY ( 6) C 6 + 145. 0.00032 1.97095 269. RY ( 6) C 8 + 146. 0.00032 1.74198 163. RY ( 4) C 4 + 147. 0.00031 3.36476 218. RY ( 7) C 6 + 148. 0.00030 3.22720 140. RY ( 7) C 3 + 149. 0.00027 1.14079 296. RY ( 7) C 9 + 150. 0.00026 3.32073 243. RY ( 6) C 7 + 151. 0.00026 3.60343 297. RY ( 8) C 9 + 152. 0.00024 2.96673 298. RY ( 9) C 9 + 153. 0.00023 2.36196 379. RY ( 8) C 12 + 154. 0.00022 2.47009 352. RY ( 7) C 11 + 155. 0.00022 2.14075 190. RY ( 5) C 5 + 156. 0.00021 0.85086 318. RY ( 3)Br 10 + 157. 0.00021 1.10568 83. RY ( 2) N 1 + 158. 0.00021 3.22990 219. RY ( 8) C 6 + 159. 0.00020 1.84284 112. RY ( 5) C 2 + 160. 0.00019 3.19367 164. RY ( 5) C 4 + 161. 0.00018 2.80957 380. RY ( 9) C 12 + 162. 0.00016 2.42437 270. RY ( 7) C 8 + 163. 0.00016 2.70141 141. RY ( 8) C 3 + 164. 0.00016 0.99556 319. RY ( 4)Br 10 + 165. 0.00016 2.79041 381. RY (10) C 12 + 166. 0.00015 1.54730 353. RY ( 8) C 11 + 167. 0.00015 2.96519 165. RY ( 6) C 4 + 168. 0.00015 2.02704 191. RY ( 6) C 5 + 169. 0.00014 2.62031 142. RY ( 9) C 3 + 170. 0.00013 3.01862 220. RY ( 9) C 6 + 171. 0.00013 1.73951 271. RY ( 8) C 8 + 172. 0.00012 2.20243 434. RY ( 2) H 20 + 173. 0.00012 2.04329 113. RY ( 6) C 2 + 174. 0.00012 2.39908 399. RY ( 2) H 13 + 175. 0.00012 2.42169 414. RY ( 2) H 16 + 176. 0.00012 2.41975 419. RY ( 2) H 17 + 177. 0.00012 2.56551 166. RY ( 7) C 4 + 178. 0.00012 2.20169 424. RY ( 2) H 18 + 179. 0.00011 2.06831 354. RY ( 9) C 11 + 180. 0.00011 1.03942 84. RY ( 3) N 1 + 181. 0.00011 2.19726 429. RY ( 2) H 19 + 182. 0.00011 0.51641 320. RY ( 5)Br 10 + 183. 0.00011 2.42645 404. RY ( 2) H 14 + 184. 0.00011 2.14971 435. RY ( 3) H 20 + 185. 0.00010 2.41781 409. RY ( 2) H 15 + 186. 0.00010 2.62718 382. RY (11) C 12 + 187. 0.00010 2.96516 143. RY (10) C 3 + 188. 0.00010 2.02019 425. RY ( 3) H 18 + 189. 0.00010 2.50434 244. RY ( 7) C 7 + 190. 0.00010 2.47154 400. RY ( 3) H 13 + 191. 0.00010 2.09712 430. RY ( 3) H 19 + 192. 0.00009 3.16540 192. RY ( 7) C 5 + 193. 0.00008 2.49227 114. RY ( 7) C 2 + 194. 0.00008 2.15067 144. RY (11) C 3 + 195. 0.00007 1.72997 167. RY ( 8) C 4 + 196. 0.00007 2.21085 299. RY (10) C 9 + 197. 0.00007 2.88870 168. RY ( 9) C 4 + 198. 0.00007 2.94958 272. RY ( 9) C 8 + 199. 0.00007 2.53258 436. RY ( 4) H 20 + 200. 0.00007 2.53678 431. RY ( 4) H 19 + 201. 0.00006 2.31407 420. RY ( 3) H 17 + 202. 0.00006 1.71772 193. RY ( 8) C 5 + 203. 0.00006 3.28159 145. RY (12) C 3 + 204. 0.00006 2.30459 415. RY ( 3) H 16 + 205. 0.00006 2.97950 221. RY (10) C 6 + 206. 0.00005 3.22780 222. RY (11) C 6 + 207. 0.00005 3.10165 383. RY (12) C 12 + 208. 0.00005 1.93698 194. RY ( 9) C 5 + 209. 0.00005 2.69591 223. RY (12) C 6 + 210. 0.00005 2.26501 245. RY ( 8) C 7 + 211. 0.00005 2.69961 355. RY (10) C 11 + 212. 0.00005 2.57717 426. RY ( 4) H 18 + 213. 0.00005 2.49148 115. RY ( 8) C 2 + 214. 0.00005 2.65590 273. RY (10) C 8 + 215. 0.00005 2.41700 405. RY ( 3) H 14 + 216. 0.00005 2.49637 410. RY ( 3) H 15 + 217. 0.00004 2.50567 146. RY (13) C 3 + 218. 0.00004 3.60824 384. RY (13) C 12 + 219. 0.00004 1.09392 85. RY ( 4) N 1 + 220. 0.00004 2.66077 224. RY (13) C 6 + 221. 0.00004 1.78121 246. RY ( 9) C 7 + 222. 0.00004 2.46051 401. RY ( 4) H 13 + 223. 0.00003 2.98995 247. RY (10) C 7 + 224. 0.00003 1.24981 321. RY ( 6)Br 10 + 225. 0.00003 2.75575 300. RY (11) C 9 + 226. 0.00003 3.07903 385. RY (14) C 12 + 227. 0.00003 2.55074 356. RY (11) C 11 + 228. 0.00003 2.24697 406. RY ( 4) H 14 + 229. 0.00003 2.30285 169. RY (10) C 4 + 230. 0.00002 2.61769 116. RY ( 9) C 2 + 231. 0.00002 2.34862 225. RY (14) C 6 + 232. 0.00002 3.42308 357. RY (12) C 11 + 233. 0.00002 2.25951 195. RY (10) C 5 + 234. 0.00002 2.70729 386. RY (15) C 12 + 235. 0.00002 1.86432 170. RY (11) C 4 + 236. 0.00002 1.54050 86. RY ( 5) N 1 + 237. 0.00002 2.75931 147. RY (14) C 3 + 238. 0.00002 3.40685 387. RY (16) C 12 + 239. 0.00002 2.31441 421. RY ( 4) H 17 + 240. 0.00002 2.34145 248. RY (11) C 7 + 241. 0.00002 1.13758 322. RY ( 7)Br 10 + 242. 0.00002 2.39928 358. RY (13) C 11 + 243. 0.00002 2.28068 411. RY ( 4) H 15 + 244. 0.00002 2.50525 416. RY ( 4) H 16 + 245. 0.00002 2.42120 117. RY (10) C 2 + 246. 0.00002 2.95803 196. RY (11) C 5 + 247. 0.00002 2.42038 402. RY ( 5) H 13 + 248. 0.00001 2.81323 87. RY ( 6) N 1 + 249. 0.00001 2.68145 118. RY (11) C 2 + 250. 0.00001 3.00697 148. RY (15) C 3 + 251. 0.00001 2.67359 171. RY (12) C 4 + 252. 0.00001 2.83657 197. RY (12) C 5 + 253. 0.00001 2.44757 249. RY (12) C 7 + 254. 0.00001 2.48017 301. RY (12) C 9 + 255. 0.00001 3.18829 149. RY (16) C 3 + 256. 0.00001 2.58924 226. RY (15) C 6 + 257. 0.00001 3.12461 274. RY (11) C 8 + 258. 0.00001 3.15655 388. RY (17) C 12 + 259. 0.00001 4.14619 150. RY (17) C 3 + 260. 0.00001 3.02109 302. RY (13) C 9 + 261. 0.00001 1.47773 323. RY ( 8)Br 10 + 262. 0.00001 3.07260 359. RY (14) C 11 + 263. 0.00001 2.78822 389. RY (18) C 12 + 264. 0.00001 2.67236 119. RY (12) C 2 + 265. 0.00001 1.83853 172. RY (13) C 4 + 266. 0.00001 2.95714 198. RY (13) C 5 + 267. 0.00001 3.10577 199. RY (14) C 5 + 268. 0.00001 2.48677 407. RY ( 5) H 14 + 269. 0.00001 3.01750 432. RY ( 5) H 19 + 270. 0.00001 3.05466 437. RY ( 5) H 20 + 271. 0.00000 1.61044 88. RY ( 7) N 1 + 272. 0.00001 1.70733 89. RY ( 8) N 1 + 273. 0.00001 2.87973 120. RY (13) C 2 + 274. 0.00001 4.96314 151. RY (18) C 3 + 275. 0.00001 2.58556 173. RY (14) C 4 + 276. 0.00001 3.22699 227. RY (16) C 6 + 277. 0.00001 1.69305 250. RY (13) C 7 + 278. 0.00000 3.23303 174. RY (15) C 4 + 279. 0.00000 2.76317 200. RY (15) C 5 + 280. 0.00000 2.91723 228. RY (17) C 6 + 281. 0.00000 3.65184 251. RY (14) C 7 + 282. 0.00001 3.65669 275. RY (12) C 8 + 283. 0.00001 1.40631 324. RY ( 9)Br 10 + 284. 0.00000 3.20216 90. RY ( 9) N 1 + 285. 0.00000 3.73441 91. RY (10) N 1 + 286. 0.00000 3.84114 121. RY (14) C 2 + 287. 0.00000 7.19874 92. RY (11) N 1 + 288. 0.00000 3.52849 93. RY (12) N 1 + 289. 0.00000 3.38986 122. RY (15) C 2 + 290. 0.00000 2.58783 123. RY (16) C 2 + 291. 0.00000 4.55622 152. RY (19) C 3 + 292. 0.00000 5.56334 94. RY (13) N 1 + 293. 0.00000 4.83294 95. RY (14) N 1 + 294. 0.00000 7.08107 96. RY (15) N 1 + 295. 0.00000 4.67956 97. RY (16) N 1 + 296. 0.00000 12.24095 98. RY (17) N 1 + 297. 0.00000 4.75438 99. RY (18) N 1 + 298. 0.00000 5.35732 100. RY (19) N 1 + 299. 0.00000 5.92516 101. RY (20) N 1 + 300. 0.00000 4.46510 102. RY (21) N 1 + 301. 0.00000 8.39696 103. RY (22) N 1 + 302. 0.00000 5.54012 104. RY (23) N 1 + 303. 0.00000 4.12148 105. RY (24) N 1 + 304. 0.00000 4.11915 106. RY (25) N 1 + 305. 0.00000 4.86799 107. RY (26) N 1 + 306. 0.00000 3.67373 124. RY (17) C 2 + 307. 0.00000 11.14726 125. RY (18) C 2 + 308. 0.00000 2.79222 126. RY (19) C 2 + 309. 0.00000 3.00290 127. RY (20) C 2 + 310. 0.00000 4.08601 128. RY (21) C 2 + 311. 0.00000 3.21523 129. RY (22) C 2 + 312. 0.00000 5.30822 130. RY (23) C 2 + 313. 0.00000 2.89492 131. RY (24) C 2 + 314. 0.00000 2.60755 132. RY (25) C 2 + 315. 0.00000 3.60754 133. RY (26) C 2 + 316. 0.00000 7.63878 153. RY (20) C 3 + 317. 0.00000 3.80389 154. RY (21) C 3 + 318. 0.00000 6.55869 155. RY (22) C 3 + 319. 0.00000 4.15629 156. RY (23) C 3 + 320. 0.00000 3.99899 157. RY (24) C 3 + 321. 0.00000 4.02763 158. RY (25) C 3 + 322. 0.00000 3.73977 159. RY (26) C 3 + 323. 0.00000 2.96817 175. RY (16) C 4 + 324. 0.00000 3.57013 176. RY (17) C 4 + 325. 0.00000 11.15353 177. RY (18) C 4 + 326. 0.00000 2.93911 178. RY (19) C 4 + 327. 0.00000 3.36924 179. RY (20) C 4 + 328. 0.00000 4.27261 180. RY (21) C 4 + 329. 0.00000 7.09677 181. RY (22) C 4 + 330. 0.00000 3.87219 182. RY (23) C 4 + 331. 0.00000 3.59425 183. RY (24) C 4 + 332. 0.00000 2.09904 201. RY (16) C 5 + 333. 0.00000 4.76206 184. RY (25) C 4 + 334. 0.00000 4.20993 185. RY (26) C 4 + 335. 0.00000 3.77686 202. RY (17) C 5 + 336. 0.00000 4.16070 203. RY (18) C 5 + 337. 0.00000 3.92967 204. RY (19) C 5 + 338. 0.00000 4.13413 229. RY (18) C 6 + 339. 0.00000 2.60459 230. RY (19) C 6 + 340. 0.00000 3.52577 252. RY (15) C 7 + 341. 0.00000 6.96484 205. RY (20) C 5 + 342. 0.00000 5.80132 206. RY (21) C 5 + 343. 0.00000 5.68386 207. RY (22) C 5 + 344. 0.00000 4.20786 208. RY (23) C 5 + 345. 0.00000 8.05672 209. RY (24) C 5 + 346. 0.00000 3.17300 210. RY (25) C 5 + 347. 0.00000 2.87095 211. RY (26) C 5 + 348. 0.00000 3.87054 231. RY (20) C 6 + 349. 0.00000 2.47537 232. RY (21) C 6 + 350. 0.00000 4.92912 233. RY (22) C 6 + 351. 0.00000 3.51623 234. RY (23) C 6 + 352. 0.00000 4.29611 235. RY (24) C 6 + 353. 0.00000 9.83549 236. RY (25) C 6 + 354. 0.00000 9.47133 237. RY (26) C 6 + 355. 0.00000 5.63444 253. RY (16) C 7 + 356. 0.00000 3.13122 254. RY (17) C 7 + 357. 0.00000 11.55725 255. RY (18) C 7 + 358. 0.00000 3.68159 256. RY (19) C 7 + 359. 0.00000 3.27244 257. RY (20) C 7 + 360. 0.00000 4.77267 258. RY (21) C 7 + 361. 0.00000 3.35901 259. RY (22) C 7 + 362. 0.00000 2.68546 260. RY (23) C 7 + 363. 0.00000 2.89662 276. RY (13) C 8 + 364. 0.00000 2.15896 277. RY (14) C 8 + 365. 0.00000 2.66231 303. RY (14) C 9 + 366. 0.00000 2.36784 304. RY (15) C 9 + 367. 0.00001 1.01422 325. RY (10)Br 10 + 368. 0.00001 3.27184 360. RY (15) C 11 + 369. 0.00001 2.62623 361. RY (16) C 11 + 370. 0.00001 2.50327 417. RY ( 5) H 16 + 371. 0.00000 3.05683 305. RY (16) C 9 + 372. 0.00000 3.76077 326. RY (11)Br 10 + 373. 0.00000 3.08505 261. RY (24) C 7 + 374. 0.00000 5.11195 262. RY (25) C 7 + 375. 0.00000 4.07993 263. RY (26) C 7 + 376. 0.00000 4.32174 278. RY (15) C 8 + 377. 0.00000 3.05415 279. RY (16) C 8 + 378. 0.00000 3.30484 280. RY (17) C 8 + 379. 0.00000 3.54165 281. RY (18) C 8 + 380. 0.00000 3.82663 282. RY (19) C 8 + 381. 0.00000 3.68564 283. RY (20) C 8 + 382. 0.00000 4.08565 284. RY (21) C 8 + 383. 0.00000 15.20198 285. RY (22) C 8 + 384. 0.00000 3.27350 286. RY (23) C 8 + 385. 0.00000 3.13966 287. RY (24) C 8 + 386. 0.00000 3.40237 288. RY (25) C 8 + 387. 0.00000 2.48137 289. RY (26) C 8 + 388. 0.00000 2.67274 306. RY (17) C 9 + 389. 0.00000 3.41073 307. RY (18) C 9 + 390. 0.00000 2.01927 327. RY (12)Br 10 + 391. 0.00000 3.59074 390. RY (19) C 12 + 392. 0.00000 2.37646 412. RY ( 5) H 15 + 393. 0.00001 2.45515 422. RY ( 5) H 17 + 394. 0.00001 3.03503 427. RY ( 5) H 18 + 395. 0.00000 5.63944 308. RY (19) C 9 + 396. 0.00000 15.37324 309. RY (20) C 9 + 397. 0.00000 3.70722 310. RY (21) C 9 + 398. 0.00000 3.15540 311. RY (22) C 9 + 399. 0.00000 3.36508 312. RY (23) C 9 + 400. 0.00000 2.42999 313. RY (24) C 9 + 401. 0.00000 3.72056 314. RY (25) C 9 + 402. 0.00000 3.44227 315. RY (26) C 9 + 403. 0.00000 3.02529 328. RY (13)Br 10 + 404. 0.00000 2.33000 329. RY (14)Br 10 + 405. 0.00000 1.79025 330. RY (15)Br 10 + 406. 0.00000 2.33091 331. RY (16)Br 10 + 407. 0.00000 1.66962 332. RY (17)Br 10 + 408. 0.00000 2.83784 362. RY (17) C 11 + 409. 0.00000 3.00269 363. RY (18) C 11 + 410. 0.00000 3.60914 364. RY (19) C 11 + 411. 0.00000 3.13151 333. RY (18)Br 10 + 412. 0.00000 2.86050 334. RY (19)Br 10 + 413. 0.00000 2.22506 335. RY (20)Br 10 + 414. 0.00000 2.85038 336. RY (21)Br 10 + 415. 0.00000 1.75760 337. RY (22)Br 10 + 416. 0.00000 4.14419 338. RY (23)Br 10 + 417. 0.00000 3.87611 339. RY (24)Br 10 + 418. 0.00000 2.05004 340. RY (25)Br 10 + 419. 0.00000 3.88884 341. RY (26)Br 10 + 420. 0.00000 1.83460 342. RY (27)Br 10 + 421. 0.00000 1.62707 343. RY (28)Br 10 + 422. 0.00000 2.78560 344. RY (29)Br 10 + 423. 0.00000 2.45398 345. RY (30)Br 10 + 424. 0.00000 12.90285 365. RY (20) C 11 + 425. 0.00000 4.17115 366. RY (21) C 11 + 426. 0.00000 3.41356 367. RY (22) C 11 + 427. 0.00000 5.20670 368. RY (23) C 11 + 428. 0.00000 3.27485 369. RY (24) C 11 + 429. 0.00000 6.86064 370. RY (25) C 11 + 430. 0.00000 3.97835 391. RY (20) C 12 + 431. 0.00000 4.77501 392. RY (21) C 12 + 432. 0.00000 2.74157 393. RY (22) C 12 + 433. 0.00000 3.50467 371. RY (26) C 11 + 434. 0.00000 4.98150 394. RY (23) C 12 + 435. 0.00000 7.25899 395. RY (24) C 12 + 436. 0.00000 4.78154 396. RY (25) C 12 + 437. 0.00000 10.74722 397. RY (26) C 12 + + NBO analysis completed in 8.58 CPU seconds (8 wall seconds) + Maximum scratch memory used by NBO was 2285629 words (17.44 MB) + Maximum scratch memory used by G16NBO was 297909 words (2.27 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2185153.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2185153.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr41_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 437 NBsUse= 437 ICharg= 0 Multip= 1 NE= 110 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 437 LenBuf= 2048 NRI=1 N= 437 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 190969 LenBuf= 2048 NRI=1 N= 437 437 + Store file 10524 Len= 190969. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -3014.84446767 dipole= -0.286803379777 1.442810213903 0.974294269124 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C10H8Br1N1\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr41_wb97xd_popn + created by GaussianPrep\\0,1\N,0,-3.122595,-2.422497,-1.156833\C,0,-2. + 79168,-1.687459,-0.340437\C,0,-2.381735,-0.735795,0.69614\C,0,-3.36766 + 3,0.454468,0.813612\C,0,-2.801165,1.539228,-0.116235\C,0,-1.326507,1.2 + 39489,-0.127705\C,0,-0.270479,2.039015,-0.528637\C,0,1.023702,1.54182, + -0.469789\C,0,1.245572,0.248994,-0.017571\Br,0,3.018243,-0.413791,0.06 + 2081\C,0,0.199215,-0.567946,0.381705\C,0,-1.080254,-0.049069,0.324341\ + H,0,-2.30394,-1.28989,1.63292\H,0,-4.391104,0.170811,0.577384\H,0,-3.3 + 41773,0.806512,1.845622\H,0,-3.210264,1.442433,-1.126034\H,0,-3.030789 + ,2.545752,0.233194\H,0,-0.441776,3.047927,-0.883224\H,0,1.859783,2.157 + 123,-0.772325\H,0,0.38547,-1.576992,0.724922\\Version=ES64L-G16RevC.01 + \State=1-A\HF=-3014.8444677\RMSD=3.599e-09\Dipole=-0.2868033,1.4428102 + ,0.9742943\Quadrupole=-0.2395112,0.0969496,0.1425616,-7.632795,-6.6651 + 075,-6.3522956\PG=C01 [X(C10H8Br1N1)]\\@ + The archive entry for this job was punched. + + + NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. + + -- ENRICO FERMI (?) + Job cpu time: 0 days 0 hours 59 minutes 24.7 seconds. + Elapsed time: 0 days 0 hours 2 minutes 30.3 seconds. + File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 11 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 03:55:10 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr42_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr42_wb97xd_popn.log new file mode 100644 index 0000000..9e95227 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr42_wb97xd_popn.log @@ -0,0 +1,6606 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr42_wb97xd_popn.com + Output=arbr42_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2187407.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2187408. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr42_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr42_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br -3.42039 -0.49755 -0.03971 + C -1.76231 0.423 0.00033 + C -1.74582 1.79527 0.18774 + C -0.52813 2.44851 0.19762 + C 0.67356 1.76398 0.03712 + C 0.63361 0.38056 -0.13125 + C -0.58852 -0.28292 -0.1624 + C 1.92092 -0.42906 -0.21877 + C 3.09041 0.41665 -0.68934 + C 3.20745 1.67167 0.16277 + C 1.96795 2.54035 -0.00888 + O 1.72724 -1.54909 -1.05984 + C 2.12051 -2.71464 -0.36165 + C 1.90151 -2.31682 1.08487 + O 2.24489 -0.94874 1.06856 + H -2.66858 2.3441 0.3162 + H -0.50856 3.52416 0.33176 + H -0.61427 -1.34893 -0.33587 + H 3.99261 -0.19386 -0.63351 + H 2.9215 0.67757 -1.73762 + H 4.09839 2.23791 -0.11281 + H 3.32159 1.38083 1.2094 + H 1.94502 3.33034 0.7446 + H 2.01797 3.04608 -0.97991 + H 1.49782 -3.54501 -0.69319 + H 3.17298 -2.94795 -0.55678 + H 2.55526 -2.82936 1.78904 + H 0.85816 -2.45825 1.38954 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.420394 -0.497550 -0.039705 + 2 6 0 -1.762308 0.422996 0.000332 + 3 6 0 -1.745816 1.795267 0.187744 + 4 6 0 -0.528128 2.448515 0.197619 + 5 6 0 0.673560 1.763976 0.037120 + 6 6 0 0.633609 0.380557 -0.131247 + 7 6 0 -0.588518 -0.282921 -0.162404 + 8 6 0 1.920919 -0.429060 -0.218770 + 9 6 0 3.090406 0.416648 -0.689341 + 10 6 0 3.207452 1.671665 0.162771 + 11 6 0 1.967947 2.540354 -0.008875 + 12 8 0 1.727242 -1.549088 -1.059837 + 13 6 0 2.120510 -2.714637 -0.361651 + 14 6 0 1.901508 -2.316815 1.084873 + 15 8 0 2.244887 -0.948742 1.068564 + 16 1 0 -2.668581 2.344100 0.316203 + 17 1 0 -0.508555 3.524157 0.331763 + 18 1 0 -0.614272 -1.348935 -0.335874 + 19 1 0 3.992606 -0.193860 -0.633513 + 20 1 0 2.921495 0.677565 -1.737615 + 21 1 0 4.098394 2.237905 -0.112814 + 22 1 0 3.321589 1.380830 1.209400 + 23 1 0 1.945022 3.330343 0.744598 + 24 1 0 2.017973 3.046082 -0.979914 + 25 1 0 1.497824 -3.545012 -0.693187 + 26 1 0 3.172982 -2.947952 -0.556775 + 27 1 0 2.555257 -2.829355 1.789037 + 28 1 0 0.858158 -2.458254 1.389540 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.896907 0.000000 + 3 C 2.848325 1.385108 0.000000 + 4 C 4.135314 2.380094 1.381881 0.000000 + 5 C 4.677698 2.780833 2.424262 1.392267 0.000000 + 6 C 4.149023 2.399903 2.786543 2.394626 1.394199 + 7 C 2.842647 1.379342 2.404331 2.755722 2.412973 + 8 C 5.344753 3.786841 4.307880 3.801532 2.535900 + 9 C 6.606686 4.901482 5.104793 4.243698 2.860801 + 10 C 6.976735 5.126800 4.954873 3.815661 2.538684 + 11 C 6.185793 4.289300 3.792868 2.506285 1.510072 + 12 O 5.352061 4.146086 4.980291 4.759067 3.645539 + 13 C 5.976683 5.005202 5.965697 5.829769 4.723416 + 14 C 5.735594 4.701738 5.569294 5.422059 4.388451 + 15 O 5.790271 4.368111 4.922514 4.470963 3.300270 + 16 H 2.960890 2.147498 1.081302 2.146277 3.403577 + 17 H 4.979048 3.361390 2.130872 1.084151 2.140665 + 18 H 2.947354 2.137934 3.382392 3.835709 3.389373 + 19 H 7.442943 5.822483 6.128668 5.301883 3.911386 + 20 H 6.669584 5.002327 5.171079 4.333739 3.063198 + 21 H 8.001264 6.136328 5.868650 4.641706 3.460719 + 22 H 7.109354 5.312749 5.185955 4.121162 2.921147 + 23 H 6.637438 4.769790 4.035942 2.682029 2.137907 + 24 H 6.558747 4.704465 4.134498 2.868153 2.117924 + 25 H 5.822622 5.182134 6.309978 6.389083 5.422003 + 26 H 7.052974 6.002562 6.873646 6.587047 5.366758 + 27 H 6.670084 5.693735 6.515405 6.316311 5.263904 + 28 H 4.918649 4.135014 5.130052 5.236301 4.437380 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.390959 0.000000 + 8 C 1.523255 2.514321 0.000000 + 9 C 2.519647 3.781738 1.518012 0.000000 + 10 C 2.894490 4.282001 2.492747 1.521467 0.000000 + 11 C 2.541684 3.811819 2.977194 2.496613 1.523304 + 12 O 2.404546 2.787707 1.413990 2.420661 3.749539 + 13 C 3.441538 3.645789 2.298720 3.294393 4.549297 + 14 C 3.219058 3.448573 2.294228 3.468881 4.296945 + 15 O 2.408900 3.160187 1.425571 2.381055 2.934881 + 16 H 3.867838 3.384814 5.388889 6.155658 5.916373 + 17 H 3.376557 3.839849 4.672618 4.863310 4.155598 + 18 H 2.142480 1.080343 2.699459 4.119085 4.896759 + 19 H 3.444574 4.606145 2.125845 1.090780 2.175022 + 20 H 2.811237 3.965352 2.129005 1.093383 2.163671 + 21 H 3.931261 5.322045 3.444608 2.159954 1.091033 + 22 H 3.165931 4.465294 2.697637 2.142034 1.092266 + 23 H 3.344869 4.505236 3.880950 3.443502 2.164131 + 24 H 3.121173 4.306318 3.558844 2.854552 2.147001 + 25 H 4.058662 3.908426 3.180132 4.269787 5.556007 + 26 H 4.208142 4.626748 2.833148 3.368223 4.675446 + 27 H 4.205206 4.491745 3.192975 4.118893 4.830039 + 28 H 3.228322 3.038663 2.798884 4.191627 4.907176 + 11 12 13 14 15 + 11 C 0.000000 + 12 O 4.229184 0.000000 + 13 C 5.269028 1.414436 0.000000 + 14 C 4.979236 2.284634 1.516132 0.000000 + 15 O 3.662153 2.271225 2.275823 1.410602 0.000000 + 16 H 4.652052 6.031058 6.998978 6.572724 5.962468 + 17 H 2.686441 5.716044 6.805539 6.363374 5.303880 + 18 H 4.679888 2.459039 3.056933 3.047042 3.210513 + 19 H 3.459096 2.673999 3.151661 3.439837 2.553710 + 20 H 2.714365 2.616029 3.747251 4.239472 3.313203 + 21 H 2.154317 4.567333 5.338691 5.196752 3.871158 + 22 H 2.158943 4.034328 4.547927 3.962918 2.570219 + 23 H 1.091939 5.206944 6.147875 5.657568 4.301795 + 24 H 1.095984 4.605052 5.794708 5.747832 4.495150 + 25 H 6.141741 2.042248 1.089576 2.198392 3.225289 + 26 H 5.645689 2.073658 1.095539 2.170251 2.738600 + 27 H 5.693083 3.231219 2.197185 1.089005 2.037674 + 28 H 5.307851 2.753423 2.173922 1.096087 2.074770 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.461400 0.000000 + 18 H 4.275967 4.919750 0.000000 + 19 H 7.191287 5.917420 4.758793 0.000000 + 20 H 6.184210 4.914332 4.309667 1.767965 0.000000 + 21 H 6.781392 4.803756 5.926584 2.489136 2.541600 + 22 H 6.132522 4.475947 5.032941 2.515202 3.056068 + 23 H 4.737249 2.495603 5.441787 4.302534 3.761929 + 24 H 4.912890 2.886589 5.163301 3.810038 2.645815 + 25 H 7.284191 7.419517 3.067797 4.178243 4.576879 + 26 H 7.930433 7.498761 4.116910 2.874490 3.821257 + 27 H 7.498157 7.202618 4.093019 3.857532 4.986972 + 28 H 6.054134 6.227041 2.525013 4.364056 4.885675 + 21 22 23 24 25 + 21 H 0.000000 + 22 H 1.756774 0.000000 + 23 H 2.562340 2.431374 0.000000 + 24 H 2.394403 3.043941 1.749305 0.000000 + 25 H 6.367254 5.586580 7.038304 6.617801 0.000000 + 26 H 5.286455 4.677586 6.528280 6.118949 1.783604 + 27 H 5.628093 4.318437 6.277350 6.517402 2.791373 + 28 H 5.900009 4.565031 5.924954 6.103867 2.434742 + 26 27 28 + 26 H 0.000000 + 27 H 2.428679 0.000000 + 28 H 3.063716 1.782543 0.000000 + Stoichiometry C12H13BrO2 + Framework group C1[X(C12H13BrO2)] + Deg. of freedom 78 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.420394 -0.497550 -0.039705 + 2 6 0 -1.762308 0.422996 0.000332 + 3 6 0 -1.745816 1.795267 0.187744 + 4 6 0 -0.528128 2.448515 0.197619 + 5 6 0 0.673560 1.763976 0.037120 + 6 6 0 0.633609 0.380557 -0.131247 + 7 6 0 -0.588518 -0.282921 -0.162404 + 8 6 0 1.920919 -0.429060 -0.218770 + 9 6 0 3.090406 0.416648 -0.689341 + 10 6 0 3.207452 1.671665 0.162771 + 11 6 0 1.967947 2.540354 -0.008875 + 12 8 0 1.727242 -1.549088 -1.059837 + 13 6 0 2.120510 -2.714637 -0.361651 + 14 6 0 1.901508 -2.316815 1.084873 + 15 8 0 2.244887 -0.948742 1.068564 + 16 1 0 -2.668581 2.344100 0.316203 + 17 1 0 -0.508555 3.524157 0.331763 + 18 1 0 -0.614272 -1.348935 -0.335874 + 19 1 0 3.992606 -0.193860 -0.633513 + 20 1 0 2.921495 0.677565 -1.737615 + 21 1 0 4.098394 2.237905 -0.112814 + 22 1 0 3.321589 1.380830 1.209400 + 23 1 0 1.945022 3.330343 0.744598 + 24 1 0 2.017973 3.046082 -0.979914 + 25 1 0 1.497824 -3.545012 -0.693187 + 26 1 0 3.172982 -2.947952 -0.556775 + 27 1 0 2.555257 -2.829355 1.789037 + 28 1 0 0.858158 -2.458254 1.389540 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.7786813 0.2937934 0.2272806 + Standard basis: def2TZVP (5D, 7F) + There are 637 symmetry adapted cartesian basis functions of A symmetry. + There are 560 symmetry adapted basis functions of A symmetry. + 560 basis functions, 932 primitive gaussians, 637 cartesian basis functions + 68 alpha electrons 68 beta electrons + nuclear repulsion energy 1337.8435832559 Hartrees. + NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1337.8217630436 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 24753 NPrTT= 79416 LenC2= 23204 LenP2D= 54692. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 560 RedAO= T EigKep= 5.25D-06 NBF= 560 + NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Problem detected with inexpensive integrals. + Switching to full accuracy and repeating last cycle. + SCF Done: E(RwB97XD) = -3189.79587373 A.U. after 24 cycles + NFock= 24 Conv=0.10D-07 -V/T= 2.0020 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.12435 -62.67276 -56.46389 -56.46037 -56.46031 + Alpha occ. eigenvalues -- -19.26537 -19.26431 -10.39609 -10.34177 -10.34015 + Alpha occ. eigenvalues -- -10.33914 -10.30305 -10.29900 -10.29794 -10.29579 + Alpha occ. eigenvalues -- -10.29365 -10.29073 -10.28388 -10.28202 -8.81392 + Alpha occ. eigenvalues -- -6.63541 -6.62411 -6.62390 -2.73936 -2.73600 + Alpha occ. eigenvalues -- -2.73586 -2.72671 -2.72670 -1.20683 -1.10660 + Alpha occ. eigenvalues -- -0.98741 -0.93929 -0.89908 -0.88238 -0.85237 + Alpha occ. eigenvalues -- -0.82993 -0.79267 -0.74082 -0.72873 -0.71350 + Alpha occ. eigenvalues -- -0.69694 -0.64643 -0.61913 -0.60497 -0.58411 + Alpha occ. eigenvalues -- -0.57675 -0.57425 -0.54001 -0.53475 -0.52558 + Alpha occ. eigenvalues -- -0.51387 -0.50299 -0.49682 -0.49317 -0.46952 + Alpha occ. eigenvalues -- -0.46709 -0.45499 -0.44134 -0.43711 -0.42567 + Alpha occ. eigenvalues -- -0.41697 -0.41109 -0.39096 -0.37010 -0.36759 + Alpha occ. eigenvalues -- -0.34371 -0.33568 -0.31119 + Alpha virt. eigenvalues -- 0.04335 0.04870 0.07791 0.11030 0.11891 + Alpha virt. eigenvalues -- 0.13967 0.14352 0.15118 0.15486 0.16033 + Alpha virt. eigenvalues -- 0.16332 0.17795 0.18276 0.18776 0.19473 + Alpha virt. eigenvalues -- 0.20132 0.20855 0.21510 0.22036 0.22779 + Alpha virt. eigenvalues -- 0.23561 0.24767 0.25323 0.25684 0.26443 + Alpha virt. eigenvalues -- 0.27531 0.27877 0.28365 0.28599 0.28849 + Alpha virt. eigenvalues -- 0.29686 0.30475 0.30870 0.32138 0.32317 + Alpha virt. eigenvalues -- 0.32445 0.33363 0.34118 0.34514 0.35700 + Alpha virt. eigenvalues -- 0.36227 0.36916 0.37271 0.38412 0.38901 + Alpha virt. eigenvalues -- 0.39165 0.40891 0.41342 0.41800 0.43218 + Alpha virt. eigenvalues -- 0.43780 0.44158 0.44614 0.45148 0.45514 + Alpha virt. eigenvalues -- 0.46572 0.46969 0.47349 0.47962 0.48433 + Alpha virt. eigenvalues -- 0.48758 0.49526 0.49960 0.50116 0.50279 + Alpha virt. eigenvalues -- 0.51040 0.51787 0.52502 0.53092 0.53678 + Alpha virt. eigenvalues -- 0.54127 0.54602 0.54897 0.55083 0.55851 + Alpha virt. eigenvalues -- 0.56780 0.57703 0.58744 0.59663 0.60105 + Alpha virt. eigenvalues -- 0.61032 0.61552 0.61871 0.63265 0.64027 + Alpha virt. eigenvalues -- 0.65322 0.66539 0.67788 0.68050 0.69849 + Alpha virt. eigenvalues -- 0.71716 0.72955 0.74448 0.75122 0.75729 + Alpha virt. eigenvalues -- 0.76463 0.76909 0.78944 0.79192 0.80178 + Alpha virt. eigenvalues -- 0.80495 0.81519 0.82828 0.83537 0.84453 + Alpha virt. eigenvalues -- 0.85875 0.86754 0.87999 0.88767 0.90282 + Alpha virt. eigenvalues -- 0.91096 0.92294 0.92962 0.93742 0.94793 + Alpha virt. eigenvalues -- 0.95096 0.96677 0.96797 0.97944 0.98097 + Alpha virt. eigenvalues -- 0.99438 1.00592 1.01103 1.01544 1.02613 + Alpha virt. eigenvalues -- 1.05223 1.06012 1.07418 1.08356 1.09096 + Alpha virt. eigenvalues -- 1.10457 1.12220 1.12876 1.14314 1.14679 + Alpha virt. eigenvalues -- 1.16858 1.18093 1.19545 1.19981 1.20596 + Alpha virt. eigenvalues -- 1.20817 1.21878 1.23446 1.23719 1.25073 + Alpha virt. eigenvalues -- 1.27399 1.29143 1.29401 1.29802 1.31126 + Alpha virt. eigenvalues -- 1.31834 1.32944 1.33589 1.34858 1.35345 + Alpha virt. eigenvalues -- 1.36909 1.38264 1.39990 1.41646 1.42530 + Alpha virt. eigenvalues -- 1.43962 1.44948 1.45844 1.47129 1.47872 + Alpha virt. eigenvalues -- 1.49152 1.49361 1.52025 1.52308 1.53397 + Alpha virt. eigenvalues -- 1.54558 1.55243 1.56718 1.59120 1.59869 + Alpha virt. eigenvalues -- 1.60116 1.62014 1.62683 1.63388 1.64104 + Alpha virt. eigenvalues -- 1.65051 1.65802 1.66366 1.67888 1.68390 + Alpha virt. eigenvalues -- 1.68409 1.69324 1.70750 1.71600 1.72554 + Alpha virt. eigenvalues -- 1.73096 1.73300 1.73943 1.74563 1.75241 + Alpha virt. eigenvalues -- 1.76480 1.78424 1.78666 1.79802 1.80525 + Alpha virt. eigenvalues -- 1.81730 1.83390 1.83925 1.85098 1.87086 + Alpha virt. eigenvalues -- 1.88713 1.89146 1.90013 1.90800 1.92944 + Alpha virt. eigenvalues -- 1.94234 1.94750 1.95899 1.97785 1.98572 + Alpha virt. eigenvalues -- 1.99297 2.00154 2.00989 2.02349 2.02979 + Alpha virt. eigenvalues -- 2.05124 2.07064 2.08192 2.09333 2.10432 + Alpha virt. eigenvalues -- 2.12360 2.13603 2.13858 2.14937 2.15530 + Alpha virt. eigenvalues -- 2.17287 2.18303 2.20188 2.23676 2.25617 + Alpha virt. eigenvalues -- 2.25875 2.27117 2.27400 2.29481 2.30196 + Alpha virt. eigenvalues -- 2.31591 2.33172 2.34691 2.34920 2.37649 + Alpha virt. eigenvalues -- 2.39019 2.39935 2.40705 2.42476 2.44169 + Alpha virt. eigenvalues -- 2.44831 2.46076 2.47099 2.50668 2.51848 + Alpha virt. eigenvalues -- 2.55114 2.55594 2.57116 2.57824 2.58698 + Alpha virt. eigenvalues -- 2.59395 2.60201 2.60734 2.63422 2.64149 + Alpha virt. eigenvalues -- 2.65335 2.66781 2.68016 2.68687 2.69722 + Alpha virt. eigenvalues -- 2.70312 2.71699 2.72215 2.74204 2.74594 + Alpha virt. eigenvalues -- 2.75241 2.75925 2.77074 2.77644 2.77854 + Alpha virt. eigenvalues -- 2.79640 2.81087 2.81704 2.82337 2.82778 + Alpha virt. eigenvalues -- 2.84491 2.86069 2.86919 2.87866 2.88500 + Alpha virt. eigenvalues -- 2.89433 2.90235 2.91122 2.92331 2.93786 + Alpha virt. eigenvalues -- 2.95109 2.95357 2.96968 2.98396 2.99185 + Alpha virt. eigenvalues -- 3.00863 3.01294 3.02755 3.03910 3.05325 + Alpha virt. eigenvalues -- 3.06454 3.08618 3.09585 3.10373 3.12197 + Alpha virt. eigenvalues -- 3.13096 3.14288 3.15319 3.16833 3.17744 + Alpha virt. eigenvalues -- 3.17992 3.20999 3.22031 3.22534 3.24534 + Alpha virt. eigenvalues -- 3.25237 3.25663 3.26206 3.27331 3.28861 + Alpha virt. eigenvalues -- 3.29005 3.30523 3.31661 3.31918 3.33228 + Alpha virt. eigenvalues -- 3.34538 3.35279 3.36701 3.37627 3.38248 + Alpha virt. eigenvalues -- 3.38773 3.40159 3.41323 3.41702 3.43118 + Alpha virt. eigenvalues -- 3.44634 3.45671 3.45931 3.47705 3.48430 + Alpha virt. eigenvalues -- 3.48878 3.49879 3.51195 3.51594 3.51987 + Alpha virt. eigenvalues -- 3.53755 3.54031 3.56141 3.56554 3.56891 + Alpha virt. eigenvalues -- 3.57174 3.58315 3.59873 3.60731 3.61731 + Alpha virt. eigenvalues -- 3.63983 3.65013 3.65390 3.65845 3.66727 + Alpha virt. eigenvalues -- 3.68091 3.70158 3.71898 3.72810 3.74156 + Alpha virt. eigenvalues -- 3.76384 3.77542 3.79110 3.80350 3.83685 + Alpha virt. eigenvalues -- 3.85067 3.85645 3.86930 3.90320 3.91573 + Alpha virt. eigenvalues -- 3.92870 3.94617 3.96658 3.97512 4.01291 + Alpha virt. eigenvalues -- 4.02767 4.04186 4.06941 4.08699 4.09029 + Alpha virt. eigenvalues -- 4.10954 4.11731 4.12395 4.13060 4.14480 + Alpha virt. eigenvalues -- 4.16931 4.18363 4.19581 4.21088 4.22106 + Alpha virt. eigenvalues -- 4.22923 4.24223 4.26892 4.28004 4.29048 + Alpha virt. eigenvalues -- 4.30719 4.32755 4.34976 4.35575 4.36945 + Alpha virt. eigenvalues -- 4.38118 4.39057 4.40265 4.41446 4.45252 + Alpha virt. eigenvalues -- 4.46445 4.46908 4.47876 4.49625 4.51861 + Alpha virt. eigenvalues -- 4.54143 4.55777 4.56390 4.61183 4.62268 + Alpha virt. eigenvalues -- 4.64245 4.67305 4.72246 4.76208 4.78255 + Alpha virt. eigenvalues -- 4.79428 4.80547 4.81415 4.84989 4.86884 + Alpha virt. eigenvalues -- 4.88484 4.92246 4.94281 4.96744 4.99614 + Alpha virt. eigenvalues -- 5.04245 5.07205 5.10229 5.15311 5.20644 + Alpha virt. eigenvalues -- 5.24212 5.28233 5.34083 5.36711 5.47785 + Alpha virt. eigenvalues -- 5.48637 5.54207 5.57309 5.62036 5.67967 + Alpha virt. eigenvalues -- 5.70556 5.79531 5.85027 5.93109 5.97627 + Alpha virt. eigenvalues -- 5.99194 6.02424 6.03539 6.12013 6.30061 + Alpha virt. eigenvalues -- 6.33214 6.44077 6.79623 6.84786 6.93111 + Alpha virt. eigenvalues -- 7.03142 7.04543 7.16295 7.30614 7.31867 + Alpha virt. eigenvalues -- 7.38038 7.55523 7.86850 22.22435 22.57049 + Alpha virt. eigenvalues -- 22.61607 22.64558 22.69138 22.74041 22.82780 + Alpha virt. eigenvalues -- 22.92306 22.99693 23.02324 23.10868 23.61115 + Alpha virt. eigenvalues -- 44.49910 44.55501 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.853204 0.363229 -0.079846 0.017861 -0.000413 0.019342 + 2 C 0.363229 5.008810 0.293137 0.125658 -0.114505 0.120922 + 3 C -0.079846 0.293137 5.168705 0.318555 0.079619 -0.153210 + 4 C 0.017861 0.125658 0.318555 5.205402 0.327985 0.061619 + 5 C -0.000413 -0.114505 0.079619 0.327985 5.286718 0.357366 + 6 C 0.019342 0.120922 -0.153210 0.061619 0.357366 5.844641 + 7 C -0.091471 0.214946 0.119405 -0.203971 0.029065 -0.031623 + 8 C -0.001523 -0.004267 0.000781 0.002180 -0.077369 0.158570 + 9 C 0.000014 -0.000469 0.000201 -0.002923 -0.029381 -0.042008 + 10 C -0.000002 -0.000323 -0.000245 0.010507 -0.019053 0.005342 + 11 C 0.000004 -0.003622 0.009323 -0.070694 0.304329 -0.120055 + 12 O 0.000049 0.003668 0.000412 -0.000138 -0.010014 -0.166012 + 13 C 0.000041 -0.000140 -0.000133 0.000108 0.001319 0.021075 + 14 C -0.000169 0.000032 -0.000029 0.000133 0.002542 0.029592 + 15 O 0.000031 -0.004451 0.001311 -0.002276 0.003872 -0.021960 + 16 H -0.003914 -0.076329 0.462842 -0.069288 0.015533 -0.006740 + 17 H -0.000335 0.011134 -0.061367 0.457000 -0.078355 0.023908 + 18 H -0.002694 -0.062581 0.016021 -0.005159 0.007237 -0.093124 + 19 H -0.000001 0.000013 0.000001 0.000093 0.000317 0.011497 + 20 H -0.000002 0.000258 -0.000176 0.000663 -0.014239 0.011694 + 21 H 0.000000 -0.000006 0.000024 -0.001144 0.012049 0.000350 + 22 H -0.000000 0.000076 -0.000106 0.001095 -0.005476 0.001208 + 23 H -0.000001 0.000066 0.000378 -0.001775 -0.045692 0.010503 + 24 H -0.000003 0.000449 -0.000603 0.003757 -0.039959 -0.010067 + 25 H 0.000002 -0.000244 -0.000013 0.000006 0.000267 0.006805 + 26 H 0.000000 0.000099 0.000004 -0.000013 -0.000368 -0.005593 + 27 H 0.000001 -0.000089 0.000019 -0.000032 -0.000012 -0.001876 + 28 H 0.000203 0.002638 -0.000310 0.000182 0.000317 -0.002777 + 7 8 9 10 11 12 + 1 Br -0.091471 -0.001523 0.000014 -0.000002 0.000004 0.000049 + 2 C 0.214946 -0.004267 -0.000469 -0.000323 -0.003622 0.003668 + 3 C 0.119405 0.000781 0.000201 -0.000245 0.009323 0.000412 + 4 C -0.203971 0.002180 -0.002923 0.010507 -0.070694 -0.000138 + 5 C 0.029065 -0.077369 -0.029381 -0.019053 0.304329 -0.010014 + 6 C -0.031623 0.158570 -0.042008 0.005342 -0.120055 -0.166012 + 7 C 5.753604 -0.018746 0.029705 -0.005924 0.015315 0.066241 + 8 C -0.018746 4.745314 0.297126 -0.052014 0.008932 0.329937 + 9 C 0.029705 0.297126 5.002601 0.280896 -0.033592 -0.023025 + 10 C -0.005924 -0.052014 0.280896 4.945216 0.319742 0.008381 + 11 C 0.015315 0.008932 -0.033592 0.319742 4.992141 -0.001838 + 12 O 0.066241 0.329937 -0.023025 0.008381 -0.001838 8.042232 + 13 C -0.011750 -0.060717 0.001463 -0.000385 0.000022 0.280739 + 14 C -0.005725 -0.050988 0.001831 0.000563 0.000102 -0.075149 + 15 O 0.018352 0.204957 -0.037778 -0.001672 -0.007778 -0.042199 + 16 H 0.022894 0.000128 -0.000010 0.000010 0.000009 -0.000000 + 17 H -0.003383 -0.000024 0.000106 0.000491 -0.008457 0.000009 + 18 H 0.458987 0.015877 0.001529 -0.000298 0.000046 0.012377 + 19 H -0.001625 -0.019721 0.384603 -0.028341 0.009330 -0.000715 + 20 H -0.000041 -0.055202 0.435700 -0.040609 0.004360 0.002109 + 21 H 0.000416 0.009255 -0.033269 0.417056 -0.048436 -0.000259 + 22 H -0.000593 -0.005981 -0.035561 0.412323 -0.019866 0.000442 + 23 H -0.000366 -0.002985 0.011324 -0.031573 0.410215 0.000009 + 24 H -0.000498 -0.002420 -0.006283 -0.023462 0.407102 0.000056 + 25 H -0.003438 -0.004925 -0.000303 0.000080 0.000028 -0.032899 + 26 H 0.002460 0.027453 -0.003178 -0.001170 0.000047 -0.046838 + 27 H 0.001111 0.001993 0.000582 0.000045 0.000035 0.004755 + 28 H -0.005168 0.025375 -0.000396 -0.000602 0.000116 -0.000406 + 13 14 15 16 17 18 + 1 Br 0.000041 -0.000169 0.000031 -0.003914 -0.000335 -0.002694 + 2 C -0.000140 0.000032 -0.004451 -0.076329 0.011134 -0.062581 + 3 C -0.000133 -0.000029 0.001311 0.462842 -0.061367 0.016021 + 4 C 0.000108 0.000133 -0.002276 -0.069288 0.457000 -0.005159 + 5 C 0.001319 0.002542 0.003872 0.015533 -0.078355 0.007237 + 6 C 0.021075 0.029592 -0.021960 -0.006740 0.023908 -0.093124 + 7 C -0.011750 -0.005725 0.018352 0.022894 -0.003383 0.458987 + 8 C -0.060717 -0.050988 0.204957 0.000128 -0.000024 0.015877 + 9 C 0.001463 0.001831 -0.037778 -0.000010 0.000106 0.001529 + 10 C -0.000385 0.000563 -0.001672 0.000010 0.000491 -0.000298 + 11 C 0.000022 0.000102 -0.007778 0.000009 -0.008457 0.000046 + 12 O 0.280739 -0.075149 -0.042199 -0.000000 0.000009 0.012377 + 13 C 4.748324 0.392760 -0.071000 -0.000000 -0.000001 -0.003421 + 14 C 0.392760 4.725895 0.292171 -0.000001 -0.000005 -0.001958 + 15 O -0.071000 0.292171 8.071899 0.000002 0.000013 0.001538 + 16 H -0.000000 -0.000001 0.000002 0.529613 -0.007323 0.000125 + 17 H -0.000001 -0.000005 0.000013 -0.007323 0.551971 0.000039 + 18 H -0.003421 -0.001958 0.001538 0.000125 0.000039 0.502933 + 19 H 0.002075 -0.000248 0.001705 0.000000 -0.000004 -0.000064 + 20 H -0.001221 0.000351 0.004628 -0.000001 0.000020 -0.000041 + 21 H 0.000028 0.000018 0.000167 -0.000000 -0.000010 0.000003 + 22 H -0.000097 0.000004 0.008645 -0.000001 -0.000011 -0.000004 + 23 H -0.000002 -0.000019 0.000211 -0.000029 0.003015 0.000009 + 24 H -0.000004 -0.000000 -0.000082 -0.000014 0.000209 0.000019 + 25 H 0.401605 -0.019492 0.004082 -0.000000 -0.000000 -0.000168 + 26 H 0.387559 -0.045081 0.002593 -0.000000 0.000000 0.000580 + 27 H -0.009871 0.388227 -0.028075 -0.000000 -0.000000 0.000423 + 28 H -0.068587 0.419055 -0.053155 -0.000002 -0.000000 -0.001350 + 19 20 21 22 23 24 + 1 Br -0.000001 -0.000002 0.000000 -0.000000 -0.000001 -0.000003 + 2 C 0.000013 0.000258 -0.000006 0.000076 0.000066 0.000449 + 3 C 0.000001 -0.000176 0.000024 -0.000106 0.000378 -0.000603 + 4 C 0.000093 0.000663 -0.001144 0.001095 -0.001775 0.003757 + 5 C 0.000317 -0.014239 0.012049 -0.005476 -0.045692 -0.039959 + 6 C 0.011497 0.011694 0.000350 0.001208 0.010503 -0.010067 + 7 C -0.001625 -0.000041 0.000416 -0.000593 -0.000366 -0.000498 + 8 C -0.019721 -0.055202 0.009255 -0.005981 -0.002985 -0.002420 + 9 C 0.384603 0.435700 -0.033269 -0.035561 0.011324 -0.006283 + 10 C -0.028341 -0.040609 0.417056 0.412323 -0.031573 -0.023462 + 11 C 0.009330 0.004360 -0.048436 -0.019866 0.410215 0.407102 + 12 O -0.000715 0.002109 -0.000259 0.000442 0.000009 0.000056 + 13 C 0.002075 -0.001221 0.000028 -0.000097 -0.000002 -0.000004 + 14 C -0.000248 0.000351 0.000018 0.000004 -0.000019 -0.000000 + 15 O 0.001705 0.004628 0.000167 0.008645 0.000211 -0.000082 + 16 H 0.000000 -0.000001 -0.000000 -0.000001 -0.000029 -0.000014 + 17 H -0.000004 0.000020 -0.000010 -0.000011 0.003015 0.000209 + 18 H -0.000064 -0.000041 0.000003 -0.000004 0.000009 0.000019 + 19 H 0.566195 -0.020136 -0.006146 -0.001705 -0.000284 0.000009 + 20 H -0.020136 0.555338 -0.003546 0.005462 0.000069 0.002512 + 21 H -0.006146 -0.003546 0.579309 -0.025135 -0.001789 -0.006793 + 22 H -0.001705 0.005462 -0.025135 0.548883 -0.007210 0.005890 + 23 H -0.000284 0.000069 -0.001789 -0.007210 0.567619 -0.030024 + 24 H 0.000009 0.002512 -0.006793 0.005890 -0.030024 0.588746 + 25 H 0.000166 -0.000038 -0.000004 -0.000003 -0.000000 -0.000000 + 26 H 0.000098 0.000349 0.000027 0.000050 -0.000000 0.000001 + 27 H -0.000314 -0.000052 -0.000000 -0.000157 0.000001 -0.000000 + 28 H 0.000204 0.000132 -0.000003 0.000157 -0.000002 0.000000 + 25 26 27 28 + 1 Br 0.000002 0.000000 0.000001 0.000203 + 2 C -0.000244 0.000099 -0.000089 0.002638 + 3 C -0.000013 0.000004 0.000019 -0.000310 + 4 C 0.000006 -0.000013 -0.000032 0.000182 + 5 C 0.000267 -0.000368 -0.000012 0.000317 + 6 C 0.006805 -0.005593 -0.001876 -0.002777 + 7 C -0.003438 0.002460 0.001111 -0.005168 + 8 C -0.004925 0.027453 0.001993 0.025375 + 9 C -0.000303 -0.003178 0.000582 -0.000396 + 10 C 0.000080 -0.001170 0.000045 -0.000602 + 11 C 0.000028 0.000047 0.000035 0.000116 + 12 O -0.032899 -0.046838 0.004755 -0.000406 + 13 C 0.401605 0.387559 -0.009871 -0.068587 + 14 C -0.019492 -0.045081 0.388227 0.419055 + 15 O 0.004082 0.002593 -0.028075 -0.053155 + 16 H -0.000000 -0.000000 -0.000000 -0.000002 + 17 H -0.000000 0.000000 -0.000000 -0.000000 + 18 H -0.000168 0.000580 0.000423 -0.001350 + 19 H 0.000166 0.000098 -0.000314 0.000204 + 20 H -0.000038 0.000349 -0.000052 0.000132 + 21 H -0.000004 0.000027 -0.000000 -0.000003 + 22 H -0.000003 0.000050 -0.000157 0.000157 + 23 H -0.000000 -0.000000 0.000001 -0.000002 + 24 H -0.000000 0.000001 -0.000000 0.000000 + 25 H 0.579817 -0.041941 0.004279 -0.006729 + 26 H -0.041941 0.641289 -0.010421 0.009483 + 27 H 0.004279 -0.010421 0.578340 -0.042096 + 28 H -0.006729 0.009483 -0.042096 0.632133 + Mulliken charges: + 1 + 1 Br -0.073605 + 2 C 0.121891 + 3 C -0.174702 + 4 C -0.175391 + 5 C 0.006303 + 6 C -0.029386 + 7 C -0.348179 + 8 C 0.529004 + 9 C -0.199505 + 10 C -0.194979 + 11 C -0.166860 + 12 O -0.351925 + 13 C -0.009792 + 14 C -0.054410 + 15 O -0.345751 + 16 H 0.132495 + 17 H 0.111361 + 18 H 0.153120 + 19 H 0.102997 + 20 H 0.111661 + 21 H 0.107842 + 22 H 0.117669 + 23 H 0.118333 + 24 H 0.111462 + 25 H 0.113060 + 26 H 0.082512 + 27 H 0.113186 + 28 H 0.091591 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.073605 + 2 C 0.121891 + 3 C -0.042207 + 4 C -0.064030 + 5 C 0.006303 + 6 C -0.029386 + 7 C -0.195059 + 8 C 0.529004 + 9 C 0.015152 + 10 C 0.030533 + 11 C 0.062935 + 12 O -0.351925 + 13 C 0.185781 + 14 C 0.150366 + 15 O -0.345751 + Electronic spatial extent (au): = 4469.6581 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.3443 Y= 0.0904 Z= 0.3679 Tot= 2.3747 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -99.5612 YY= -86.3304 ZZ= -105.0327 + XY= -2.8486 XZ= -0.9915 YZ= -1.8764 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5864 YY= 10.6443 ZZ= -8.0579 + XY= -2.8486 XZ= -0.9915 YZ= -1.8764 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -65.0847 YYY= -36.8420 ZZZ= 1.0044 XYY= -14.7641 + XXY= -9.3232 XXZ= -3.2493 XZZ= -29.4750 YZZ= -10.0523 + YYZ= 7.4381 XYZ= -6.6487 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3298.9745 YYYY= -1527.3431 ZZZZ= -304.2128 XXXY= 24.6807 + XXXZ= -10.7251 YYYX= -20.3918 YYYZ= 6.2297 ZZZX= 12.4777 + ZZZY= -11.2162 XXYY= -768.5825 XXZZ= -625.5072 YYZZ= -325.7602 + XXYZ= -6.3367 YYXZ= 10.5644 ZZXY= 16.3559 + N-N= 1.337821763044D+03 E-N=-1.026251023151D+04 KE= 3.183271198975D+03 + There are a total of 643302 grid points. + ElSum from density= 136.0000333967 + ElSum from atomic densities= 136.0000955156 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.526102 17.526102 0.063261 0.034604 -0.003004 + 2 C 0.000000 3.000304 3.000304 -0.052497 -0.025649 -0.002315 + 3 C 0.000000 3.023381 3.023381 -0.037274 0.042141 0.008765 + 4 C 0.000000 3.020482 3.020482 0.007804 0.056630 0.004539 + 5 C 0.000000 2.997417 2.997417 0.060347 0.031349 0.003448 + 6 C 0.000000 3.006348 3.006348 0.052587 -0.019754 -0.009740 + 7 C 0.000000 3.023374 3.023374 0.015423 -0.036302 -0.004048 + 8 C 0.000000 2.925904 2.925904 -0.004127 -0.043079 0.007191 + 9 C 0.000000 3.031774 3.031774 0.011384 0.025401 0.004623 + 10 C 0.000000 3.025763 3.025763 -0.002623 0.006158 -0.013366 + 11 C 0.000000 3.024979 3.024979 0.006169 -0.015960 0.010476 + 12 O 0.000000 4.082695 4.082695 0.045385 -0.004482 0.129671 + 13 C 0.000000 2.990675 2.990675 -0.012158 0.005576 -0.032433 + 14 C 0.000000 2.991419 2.991419 0.015091 0.017596 0.025119 + 15 O 0.000000 4.083965 4.083965 -0.050844 -0.067267 -0.100761 + 16 H 0.000000 0.476186 0.476186 -0.123567 0.098546 0.020726 + 17 H 0.000000 0.477435 0.477435 -0.002312 0.154803 0.019241 + 18 H 0.000000 0.479683 0.479683 -0.006747 -0.143196 -0.021155 + 19 H 0.000000 0.482020 0.482020 0.128337 -0.070851 0.003553 + 20 H 0.000000 0.481508 0.481508 -0.013064 0.040535 -0.139386 + 21 H 0.000000 0.482593 0.482593 0.118607 0.075226 -0.038595 + 22 H 0.000000 0.483531 0.483531 0.023019 -0.020782 0.135163 + 23 H 0.000000 0.481026 0.481026 0.004989 0.104124 0.103983 + 24 H 0.000000 0.481927 0.481927 0.012581 0.068574 -0.127223 + 25 H 0.000000 0.476632 0.476632 -0.083370 -0.120291 -0.043705 + 26 H 0.000000 0.483186 0.483186 0.134648 -0.038157 -0.023732 + 27 H 0.000000 0.475977 0.475977 0.089003 -0.077170 0.098938 + 28 H 0.000000 0.483731 0.483731 -0.125887 -0.031638 0.045690 + Tot 0.000000 68.000017 68.000017 0.274164 0.046687 0.061661 + + Dip from Atomic Chgs 0.648043 -0.011129 0.083029 + Total Dipole 0.922208 0.035557 0.144690 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.052204 0.000000 0.063261 0.034604 -0.003004 -0.037277 + 2 C -0.000609 0.000000 -0.052497 -0.025649 -0.002315 -0.021935 + 3 C -0.046761 0.000000 -0.037274 0.042141 0.008765 -0.100775 + 4 C -0.040963 0.000000 0.007804 0.056630 0.004539 -0.094600 + 5 C 0.005166 0.000000 0.060347 0.031349 0.003448 -0.006826 + 6 C -0.012696 0.000000 0.052587 -0.019754 -0.009740 -0.014667 + 7 C -0.046749 0.000000 0.015423 -0.036302 -0.004048 -0.096758 + 8 C 0.148192 0.000000 -0.004127 -0.043079 0.007191 0.180371 + 9 C -0.063547 0.000000 0.011384 0.025401 0.004623 -0.162709 + 10 C -0.051526 0.000000 -0.002623 0.006158 -0.013366 -0.159616 + 11 C -0.049958 0.000000 0.006169 -0.015960 0.010476 -0.153234 + 12 O -0.165390 0.000000 0.045385 -0.004482 0.129671 -0.250821 + 13 C 0.018651 0.000000 -0.012158 0.005576 -0.032433 -0.058755 + 14 C 0.017161 0.000000 0.015091 0.017596 0.025119 -0.059961 + 15 O -0.167930 0.000000 -0.050844 -0.067267 -0.100761 -0.251801 + 16 H 0.047627 0.000000 -0.123567 0.098546 0.020726 0.104785 + 17 H 0.045130 0.000000 -0.002312 0.154803 0.019241 0.102152 + 18 H 0.040634 0.000000 -0.006747 -0.143196 -0.021155 0.104466 + 19 H 0.035961 0.000000 0.128337 -0.070851 0.003553 0.097003 + 20 H 0.036984 0.000000 -0.013064 0.040535 -0.139386 0.096687 + 21 H 0.034815 0.000000 0.118607 0.075226 -0.038595 0.089766 + 22 H 0.032938 0.000000 0.023019 -0.020782 0.135163 0.092354 + 23 H 0.037948 0.000000 0.004989 0.104124 0.103983 0.093818 + 24 H 0.036146 0.000000 0.012581 0.068574 -0.127223 0.092184 + 25 H 0.046735 0.000000 -0.083370 -0.120291 -0.043705 0.110112 + 26 H 0.033628 0.000000 0.134648 -0.038157 -0.023732 0.097580 + 27 H 0.048047 0.000000 0.089003 -0.077170 0.098938 0.111581 + 28 H 0.032537 0.000000 -0.125887 -0.031638 0.045690 0.096844 + Tot -0.000033 0.000000 0.274164 0.046687 0.061661 -0.000033 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.052204 -0.037277 + 2 C -0.000609 -0.021935 + 3 C 0.000866 0.004010 + 4 C 0.004167 0.007552 + 5 C 0.005166 -0.006826 + 6 C -0.012696 -0.014667 + 7 C -0.006115 0.007708 + 8 C 0.148192 0.180371 + 9 C 0.009398 0.030981 + 10 C 0.016226 0.022504 + 11 C 0.024136 0.032768 + 12 O -0.165390 -0.250821 + 13 C 0.099014 0.148937 + 14 C 0.097745 0.148464 + 15 O -0.167930 -0.251801 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.287368815831E-02 + EQQ+QD+DD= 0.287368815831E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 222 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 222 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 222 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 397 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 397 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 397 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 666 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 28 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 60 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 60 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 28 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 112 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 28 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 28 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 28 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 28 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 28 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 28 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 28 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 28 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 28 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 28 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 84 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 84 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 157080 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 157080 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 157080 length 157080 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 157080 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 313600 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 471240 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 560 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 313600 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 157080 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 157080 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 157080 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 157080 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2187408 + + Job title: arbr42_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.35802 + 2 Br 1 s Cor( 2s) 2.00000 -71.73833 + 3 Br 1 s Cor( 3s) 1.99999 -14.51446 + 4 Br 1 s Val( 4s) 1.85993 -0.76241 + 5 Br 1 s Ryd( 5s) 0.00111 1.24554 + 6 Br 1 s Ryd( 6s) 0.00000 7.50743 + 7 Br 1 px Cor( 2p) 2.00000 -41.28733 + 8 Br 1 px Cor( 3p) 2.00000 -21.80837 + 9 Br 1 px Val( 4p) 1.35536 -0.27425 + 10 Br 1 px Ryd( 5p) 0.00195 0.60083 + 11 Br 1 px Ryd( 6p) 0.00003 1.67966 + 12 Br 1 py Cor( 2p) 2.00000 -41.28344 + 13 Br 1 py Cor( 3p) 2.00000 -21.80429 + 14 Br 1 py Val( 4p) 1.78180 -0.33640 + 15 Br 1 py Ryd( 5p) 0.00118 0.58765 + 16 Br 1 py Ryd( 6p) 0.00001 1.62282 + 17 Br 1 pz Cor( 2p) 2.00000 -41.28185 + 18 Br 1 pz Cor( 3p) 2.00000 -21.80260 + 19 Br 1 pz Val( 4p) 1.94522 -0.36169 + 20 Br 1 pz Ryd( 5p) 0.00133 0.54788 + 21 Br 1 pz Ryd( 6p) 0.00003 1.55314 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.73601 + 23 Br 1 dxy Ryd( 5d) 0.00162 1.59753 + 24 Br 1 dxy Ryd( 4d) 0.00003 1.45904 + 25 Br 1 dxy Ryd( 6d) 0.00001 4.54133 + 26 Br 1 dxz Cor( 3d) 1.99999 -2.73381 + 27 Br 1 dxz Ryd( 4d) 0.00179 0.85408 + 28 Br 1 dxz Ryd( 5d) 0.00002 1.34682 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.18653 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.72890 + 31 Br 1 dyz Ryd( 4d) 0.00060 0.74284 + 32 Br 1 dyz Ryd( 5d) 0.00003 1.27421 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.11140 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.73591 + 35 Br 1 dx2y2 Ryd( 4d) 0.00111 1.31541 + 36 Br 1 dx2y2 Ryd( 5d) 0.00003 1.50768 + 37 Br 1 dx2y2 Ryd( 6d) 0.00000 4.44797 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.72995 + 39 Br 1 dz2 Ryd( 4d) 0.00058 1.09788 + 40 Br 1 dz2 Ryd( 5d) 0.00003 1.34703 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.32776 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.80166 + 43 Br 1 f(c1) Ryd( 4f) 0.00005 2.01892 + 44 Br 1 f(s1) Ryd( 4f) 0.00003 1.77682 + 45 Br 1 f(c2) Ryd( 4f) 0.00003 1.80565 + 46 Br 1 f(s2) Ryd( 4f) 0.00008 1.88392 + 47 Br 1 f(c3) Ryd( 4f) 0.00011 2.27574 + 48 Br 1 f(s3) Ryd( 4f) 0.00012 2.18913 + + 49 C 2 s Cor( 1s) 1.99999 -10.34163 + 50 C 2 s Val( 2s) 0.97263 -0.18224 + 51 C 2 s Ryd( 3s) 0.00097 2.30215 + 52 C 2 s Ryd( 4s) 0.00036 3.02471 + 53 C 2 s Ryd( 5s) 0.00001 16.30806 + 54 C 2 px Val( 2p) 0.97366 -0.08699 + 55 C 2 px Ryd( 3p) 0.00494 1.35963 + 56 C 2 px Ryd( 4p) 0.00085 2.30733 + 57 C 2 py Val( 2p) 1.03688 -0.05681 + 58 C 2 py Ryd( 3p) 0.00470 1.24078 + 59 C 2 py Ryd( 4p) 0.00036 2.02375 + 60 C 2 pz Val( 2p) 1.07694 -0.14627 + 61 C 2 pz Ryd( 3p) 0.00149 0.92930 + 62 C 2 pz Ryd( 4p) 0.00046 1.26119 + 63 C 2 dxy Ryd( 3d) 0.00191 2.30792 + 64 C 2 dxy Ryd( 4d) 0.00040 4.09625 + 65 C 2 dxz Ryd( 3d) 0.00120 1.46050 + 66 C 2 dxz Ryd( 4d) 0.00018 3.29761 + 67 C 2 dyz Ryd( 3d) 0.00058 1.61355 + 68 C 2 dyz Ryd( 4d) 0.00016 3.36865 + 69 C 2 dx2y2 Ryd( 3d) 0.00168 2.33138 + 70 C 2 dx2y2 Ryd( 4d) 0.00032 4.05748 + 71 C 2 dz2 Ryd( 3d) 0.00197 2.11878 + 72 C 2 dz2 Ryd( 4d) 0.00011 3.62284 + 73 C 2 f(0) Ryd( 4f) 0.00066 3.24799 + 74 C 2 f(c1) Ryd( 4f) 0.00053 3.28293 + 75 C 2 f(s1) Ryd( 4f) 0.00049 3.40131 + 76 C 2 f(c2) Ryd( 4f) 0.00005 3.35467 + 77 C 2 f(s2) Ryd( 4f) 0.00006 3.30248 + 78 C 2 f(c3) Ryd( 4f) 0.00015 3.78365 + 79 C 2 f(s3) Ryd( 4f) 0.00078 3.86553 + + 80 C 3 s Cor( 1s) 1.99999 -10.29780 + 81 C 3 s Val( 2s) 0.97541 -0.13272 + 82 C 3 s Ryd( 3s) 0.00089 1.52199 + 83 C 3 s Ryd( 4s) 0.00007 2.52206 + 84 C 3 s Ryd( 5s) 0.00000 21.27235 + 85 C 3 px Val( 2p) 1.14893 -0.05898 + 86 C 3 px Ryd( 3p) 0.00485 1.22241 + 87 C 3 px Ryd( 4p) 0.00023 2.04029 + 88 C 3 py Val( 2p) 1.08669 -0.04984 + 89 C 3 py Ryd( 3p) 0.00298 1.04521 + 90 C 3 py Ryd( 4p) 0.00016 1.90044 + 91 C 3 pz Val( 2p) 0.99648 -0.11647 + 92 C 3 pz Ryd( 3p) 0.00140 0.74483 + 93 C 3 pz Ryd( 4p) 0.00018 1.32686 + 94 C 3 dxy Ryd( 3d) 0.00109 2.46972 + 95 C 3 dxy Ryd( 4d) 0.00031 3.82372 + 96 C 3 dxz Ryd( 3d) 0.00042 1.69056 + 97 C 3 dxz Ryd( 4d) 0.00008 2.90514 + 98 C 3 dyz Ryd( 3d) 0.00033 1.77260 + 99 C 3 dyz Ryd( 4d) 0.00010 3.00564 + 100 C 3 dx2y2 Ryd( 3d) 0.00187 2.44489 + 101 C 3 dx2y2 Ryd( 4d) 0.00023 3.75112 + 102 C 3 dz2 Ryd( 3d) 0.00113 2.06342 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.39864 + 104 C 3 f(0) Ryd( 4f) 0.00047 3.27408 + 105 C 3 f(c1) Ryd( 4f) 0.00045 3.42843 + 106 C 3 f(s1) Ryd( 4f) 0.00042 3.41817 + 107 C 3 f(c2) Ryd( 4f) 0.00005 3.35332 + 108 C 3 f(s2) Ryd( 4f) 0.00006 3.34685 + 109 C 3 f(c3) Ryd( 4f) 0.00012 3.73220 + 110 C 3 f(s3) Ryd( 4f) 0.00062 4.03919 + + 111 C 4 s Cor( 1s) 1.99999 -10.29356 + 112 C 4 s Val( 2s) 0.96539 -0.12403 + 113 C 4 s Ryd( 3s) 0.00076 1.94823 + 114 C 4 s Ryd( 4s) 0.00004 2.86372 + 115 C 4 s Ryd( 5s) 0.00000 18.12485 + 116 C 4 px Val( 2p) 1.04220 -0.01714 + 117 C 4 px Ryd( 3p) 0.00270 1.13812 + 118 C 4 px Ryd( 4p) 0.00011 1.92269 + 119 C 4 py Val( 2p) 1.16412 -0.06388 + 120 C 4 py Ryd( 3p) 0.00426 1.28903 + 121 C 4 py Ryd( 4p) 0.00010 2.05258 + 122 C 4 pz Val( 2p) 1.00261 -0.11500 + 123 C 4 pz Ryd( 3p) 0.00113 0.78285 + 124 C 4 pz Ryd( 4p) 0.00019 1.31939 + 125 C 4 dxy Ryd( 3d) 0.00162 2.70511 + 126 C 4 dxy Ryd( 4d) 0.00018 3.74413 + 127 C 4 dxz Ryd( 3d) 0.00028 1.98737 + 128 C 4 dxz Ryd( 4d) 0.00011 3.01595 + 129 C 4 dyz Ryd( 3d) 0.00039 1.77731 + 130 C 4 dyz Ryd( 4d) 0.00005 2.83915 + 131 C 4 dx2y2 Ryd( 3d) 0.00062 2.68322 + 132 C 4 dx2y2 Ryd( 4d) 0.00051 3.98119 + 133 C 4 dz2 Ryd( 3d) 0.00099 2.24737 + 134 C 4 dz2 Ryd( 4d) 0.00002 3.40425 + 135 C 4 f(0) Ryd( 4f) 0.00043 3.29989 + 136 C 4 f(c1) Ryd( 4f) 0.00034 3.52773 + 137 C 4 f(s1) Ryd( 4f) 0.00043 3.38319 + 138 C 4 f(c2) Ryd( 4f) 0.00007 3.39703 + 139 C 4 f(s2) Ryd( 4f) 0.00002 3.38686 + 140 C 4 f(c3) Ryd( 4f) 0.00013 3.83664 + 141 C 4 f(s3) Ryd( 4f) 0.00055 4.09020 + + 142 C 5 s Cor( 1s) 1.99999 -10.30287 + 143 C 5 s Val( 2s) 0.91298 -0.09559 + 144 C 5 s Ryd( 4s) 0.00078 1.94528 + 145 C 5 s Ryd( 3s) 0.00011 1.66892 + 146 C 5 s Ryd( 5s) 0.00000 19.89685 + 147 C 5 px Val( 2p) 1.04223 -0.01991 + 148 C 5 px Ryd( 3p) 0.00386 1.37035 + 149 C 5 px Ryd( 4p) 0.00016 2.24016 + 150 C 5 py Val( 2p) 1.05139 -0.01137 + 151 C 5 py Ryd( 3p) 0.00290 1.21460 + 152 C 5 py Ryd( 4p) 0.00013 2.18144 + 153 C 5 pz Val( 2p) 0.97766 -0.10295 + 154 C 5 pz Ryd( 3p) 0.00155 0.76879 + 155 C 5 pz Ryd( 4p) 0.00008 1.49890 + 156 C 5 dxy Ryd( 3d) 0.00064 3.27110 + 157 C 5 dxy Ryd( 4d) 0.00055 4.23162 + 158 C 5 dxz Ryd( 3d) 0.00029 2.12559 + 159 C 5 dxz Ryd( 4d) 0.00022 3.07257 + 160 C 5 dyz Ryd( 3d) 0.00041 2.22483 + 161 C 5 dyz Ryd( 4d) 0.00010 3.14422 + 162 C 5 dx2y2 Ryd( 3d) 0.00101 3.12737 + 163 C 5 dx2y2 Ryd( 4d) 0.00055 4.22882 + 164 C 5 dz2 Ryd( 3d) 0.00088 3.46071 + 165 C 5 dz2 Ryd( 4d) 0.00007 3.56305 + 166 C 5 f(0) Ryd( 4f) 0.00044 3.37778 + 167 C 5 f(c1) Ryd( 4f) 0.00045 3.40813 + 168 C 5 f(s1) Ryd( 4f) 0.00040 3.46317 + 169 C 5 f(c2) Ryd( 4f) 0.00005 3.41460 + 170 C 5 f(s2) Ryd( 4f) 0.00005 3.46184 + 171 C 5 f(c3) Ryd( 4f) 0.00011 3.99584 + 172 C 5 f(s3) Ryd( 4f) 0.00059 4.00589 + + 173 C 6 s Cor( 1s) 1.99999 -10.29884 + 174 C 6 s Val( 2s) 0.92522 -0.09937 + 175 C 6 s Ryd( 3s) 0.00116 1.71079 + 176 C 6 s Ryd( 4s) 0.00016 1.82170 + 177 C 6 s Ryd( 5s) 0.00000 20.28266 + 178 C 6 px Val( 2p) 1.04210 -0.02530 + 179 C 6 px Ryd( 3p) 0.00450 1.33186 + 180 C 6 px Ryd( 4p) 0.00033 2.37609 + 181 C 6 py Val( 2p) 1.06040 -0.01978 + 182 C 6 py Ryd( 3p) 0.00402 1.22274 + 183 C 6 py Ryd( 4p) 0.00026 2.32632 + 184 C 6 pz Val( 2p) 1.00924 -0.10821 + 185 C 6 pz Ryd( 3p) 0.00246 0.79829 + 186 C 6 pz Ryd( 4p) 0.00013 1.55402 + 187 C 6 dxy Ryd( 3d) 0.00095 3.30007 + 188 C 6 dxy Ryd( 4d) 0.00058 4.26911 + 189 C 6 dxz Ryd( 3d) 0.00035 1.88283 + 190 C 6 dxz Ryd( 4d) 0.00018 3.37376 + 191 C 6 dyz Ryd( 3d) 0.00045 1.95880 + 192 C 6 dyz Ryd( 4d) 0.00016 3.42627 + 193 C 6 dx2y2 Ryd( 3d) 0.00111 3.16864 + 194 C 6 dx2y2 Ryd( 4d) 0.00049 4.35017 + 195 C 6 dz2 Ryd( 3d) 0.00111 3.41032 + 196 C 6 dz2 Ryd( 4d) 0.00003 3.83014 + 197 C 6 f(0) Ryd( 4f) 0.00054 3.37370 + 198 C 6 f(c1) Ryd( 4f) 0.00052 3.42273 + 199 C 6 f(s1) Ryd( 4f) 0.00050 3.44733 + 200 C 6 f(c2) Ryd( 4f) 0.00004 3.41147 + 201 C 6 f(s2) Ryd( 4f) 0.00007 3.45804 + 202 C 6 f(c3) Ryd( 4f) 0.00011 3.95780 + 203 C 6 f(s3) Ryd( 4f) 0.00070 4.01508 + + 204 C 7 s Cor( 1s) 1.99999 -10.29570 + 205 C 7 s Val( 2s) 0.96778 -0.12078 + 206 C 7 s Ryd( 3s) 0.00100 1.75702 + 207 C 7 s Ryd( 4s) 0.00016 2.08426 + 208 C 7 s Ryd( 5s) 0.00000 20.88737 + 209 C 7 px Val( 2p) 1.05343 -0.02905 + 210 C 7 px Ryd( 3p) 0.00366 1.07835 + 211 C 7 px Ryd( 4p) 0.00026 2.12023 + 212 C 7 py Val( 2p) 1.18629 -0.07464 + 213 C 7 py Ryd( 3p) 0.00474 1.20066 + 214 C 7 py Ryd( 4p) 0.00020 2.09237 + 215 C 7 pz Val( 2p) 0.98692 -0.11211 + 216 C 7 pz Ryd( 3p) 0.00139 0.70854 + 217 C 7 pz Ryd( 4p) 0.00015 1.46939 + 218 C 7 dxy Ryd( 3d) 0.00242 2.38189 + 219 C 7 dxy Ryd( 4d) 0.00011 3.92837 + 220 C 7 dxz Ryd( 3d) 0.00022 1.76640 + 221 C 7 dxz Ryd( 4d) 0.00018 3.22282 + 222 C 7 dyz Ryd( 3d) 0.00056 1.59982 + 223 C 7 dyz Ryd( 4d) 0.00005 3.05190 + 224 C 7 dx2y2 Ryd( 3d) 0.00076 2.51416 + 225 C 7 dx2y2 Ryd( 4d) 0.00058 4.01144 + 226 C 7 dz2 Ryd( 3d) 0.00129 2.05601 + 227 C 7 dz2 Ryd( 4d) 0.00002 3.56639 + 228 C 7 f(0) Ryd( 4f) 0.00049 3.28676 + 229 C 7 f(c1) Ryd( 4f) 0.00039 3.48835 + 230 C 7 f(s1) Ryd( 4f) 0.00049 3.35974 + 231 C 7 f(c2) Ryd( 4f) 0.00009 3.39093 + 232 C 7 f(s2) Ryd( 4f) 0.00003 3.36070 + 233 C 7 f(c3) Ryd( 4f) 0.00017 3.79704 + 234 C 7 f(s3) Ryd( 4f) 0.00065 4.05402 + + 235 C 8 s Cor( 1s) 1.99999 -10.39595 + 236 C 8 s Val( 2s) 0.89215 -0.16617 + 237 C 8 s Ryd( 4s) 0.00167 2.14403 + 238 C 8 s Ryd( 3s) 0.00023 2.14288 + 239 C 8 s Ryd( 5s) 0.00000 20.33996 + 240 C 8 px Val( 2p) 1.01327 -0.08327 + 241 C 8 px Ryd( 3p) 0.00331 1.41929 + 242 C 8 px Ryd( 4p) 0.00052 1.62679 + 243 C 8 py Val( 2p) 0.84808 -0.06377 + 244 C 8 py Ryd( 3p) 0.00422 1.51738 + 245 C 8 py Ryd( 4p) 0.00096 1.66845 + 246 C 8 pz Val( 2p) 0.71096 -0.03375 + 247 C 8 pz Ryd( 4p) 0.00600 1.32876 + 248 C 8 pz Ryd( 3p) 0.00045 1.27341 + 249 C 8 dxy Ryd( 4d) 0.00153 3.59630 + 250 C 8 dxy Ryd( 3d) 0.00021 3.32270 + 251 C 8 dxz Ryd( 3d) 0.00114 2.77452 + 252 C 8 dxz Ryd( 4d) 0.00030 2.97433 + 253 C 8 dyz Ryd( 4d) 0.00089 3.48275 + 254 C 8 dyz Ryd( 3d) 0.00043 3.18782 + 255 C 8 dx2y2 Ryd( 3d) 0.00070 3.07227 + 256 C 8 dx2y2 Ryd( 4d) 0.00067 3.47258 + 257 C 8 dz2 Ryd( 4d) 0.00125 3.46294 + 258 C 8 dz2 Ryd( 3d) 0.00035 3.10910 + 259 C 8 f(0) Ryd( 4f) 0.00010 3.88318 + 260 C 8 f(c1) Ryd( 4f) 0.00004 3.76976 + 261 C 8 f(s1) Ryd( 4f) 0.00013 4.09012 + 262 C 8 f(c2) Ryd( 4f) 0.00002 3.81173 + 263 C 8 f(s2) Ryd( 4f) 0.00011 3.88497 + 264 C 8 f(c3) Ryd( 4f) 0.00005 3.98975 + 265 C 8 f(s3) Ryd( 4f) 0.00022 3.95570 + + 266 C 9 s Cor( 1s) 1.99999 -10.28186 + 267 C 9 s Val( 2s) 1.05882 -0.20924 + 268 C 9 s Ryd( 3s) 0.00073 1.95184 + 269 C 9 s Ryd( 4s) 0.00004 2.37930 + 270 C 9 s Ryd( 5s) 0.00000 20.75839 + 271 C 9 px Val( 2p) 1.12217 -0.10012 + 272 C 9 px Ryd( 3p) 0.00126 1.09788 + 273 C 9 px Ryd( 4p) 0.00033 1.69491 + 274 C 9 py Val( 2p) 1.07852 -0.08343 + 275 C 9 py Ryd( 3p) 0.00191 1.15736 + 276 C 9 py Ryd( 4p) 0.00005 1.58996 + 277 C 9 pz Val( 2p) 1.15026 -0.10294 + 278 C 9 pz Ryd( 3p) 0.00143 1.04476 + 279 C 9 pz Ryd( 4p) 0.00013 1.52918 + 280 C 9 dxy Ryd( 3d) 0.00157 2.11210 + 281 C 9 dxy Ryd( 4d) 0.00020 3.93018 + 282 C 9 dxz Ryd( 3d) 0.00108 1.72551 + 283 C 9 dxz Ryd( 4d) 0.00015 3.34678 + 284 C 9 dyz Ryd( 3d) 0.00140 1.93874 + 285 C 9 dyz Ryd( 4d) 0.00009 3.69576 + 286 C 9 dx2y2 Ryd( 3d) 0.00059 1.86792 + 287 C 9 dx2y2 Ryd( 4d) 0.00022 3.58376 + 288 C 9 dz2 Ryd( 3d) 0.00122 1.87933 + 289 C 9 dz2 Ryd( 4d) 0.00019 3.74915 + 290 C 9 f(0) Ryd( 4f) 0.00028 3.67337 + 291 C 9 f(c1) Ryd( 4f) 0.00005 3.54887 + 292 C 9 f(s1) Ryd( 4f) 0.00021 3.69097 + 293 C 9 f(c2) Ryd( 4f) 0.00005 3.48064 + 294 C 9 f(s2) Ryd( 4f) 0.00009 3.53589 + 295 C 9 f(c3) Ryd( 4f) 0.00004 3.64063 + 296 C 9 f(s3) Ryd( 4f) 0.00036 3.76404 + + 297 C 10 s Cor( 1s) 1.99999 -10.28370 + 298 C 10 s Val( 2s) 1.04406 -0.20232 + 299 C 10 s Ryd( 3s) 0.00062 1.65274 + 300 C 10 s Ryd( 4s) 0.00003 2.59757 + 301 C 10 s Ryd( 5s) 0.00000 20.68456 + 302 C 10 px Val( 2p) 1.11340 -0.09228 + 303 C 10 px Ryd( 3p) 0.00144 1.01722 + 304 C 10 px Ryd( 4p) 0.00026 1.70373 + 305 C 10 py Val( 2p) 1.05805 -0.07428 + 306 C 10 py Ryd( 3p) 0.00135 1.03464 + 307 C 10 py Ryd( 4p) 0.00009 1.65096 + 308 C 10 pz Val( 2p) 1.16624 -0.10378 + 309 C 10 pz Ryd( 3p) 0.00111 0.97502 + 310 C 10 pz Ryd( 4p) 0.00006 1.56471 + 311 C 10 dxy Ryd( 3d) 0.00110 2.25329 + 312 C 10 dxy Ryd( 4d) 0.00016 3.68097 + 313 C 10 dxz Ryd( 3d) 0.00037 1.82728 + 314 C 10 dxz Ryd( 4d) 0.00026 3.09755 + 315 C 10 dyz Ryd( 3d) 0.00115 2.14249 + 316 C 10 dyz Ryd( 4d) 0.00007 3.45800 + 317 C 10 dx2y2 Ryd( 3d) 0.00049 2.07686 + 318 C 10 dx2y2 Ryd( 4d) 0.00024 3.34590 + 319 C 10 dz2 Ryd( 3d) 0.00121 2.09116 + 320 C 10 dz2 Ryd( 4d) 0.00011 3.48413 + 321 C 10 f(0) Ryd( 4f) 0.00025 3.70599 + 322 C 10 f(c1) Ryd( 4f) 0.00003 3.46009 + 323 C 10 f(s1) Ryd( 4f) 0.00018 3.65885 + 324 C 10 f(c2) Ryd( 4f) 0.00004 3.46219 + 325 C 10 f(s2) Ryd( 4f) 0.00003 3.59159 + 326 C 10 f(c3) Ryd( 4f) 0.00002 3.65395 + 327 C 10 f(s3) Ryd( 4f) 0.00031 3.75149 + + 328 C 11 s Cor( 1s) 1.99999 -10.29056 + 329 C 11 s Val( 2s) 1.04249 -0.20156 + 330 C 11 s Ryd( 3s) 0.00086 1.76493 + 331 C 11 s Ryd( 4s) 0.00004 2.63270 + 332 C 11 s Ryd( 5s) 0.00000 20.47786 + 333 C 11 px Val( 2p) 1.02412 -0.06513 + 334 C 11 px Ryd( 3p) 0.00115 0.99098 + 335 C 11 px Ryd( 4p) 0.00017 1.63956 + 336 C 11 py Val( 2p) 1.13498 -0.10177 + 337 C 11 py Ryd( 3p) 0.00186 0.86427 + 338 C 11 py Ryd( 4p) 0.00013 1.57905 + 339 C 11 pz Val( 2p) 1.20478 -0.12036 + 340 C 11 pz Ryd( 3p) 0.00134 0.99801 + 341 C 11 pz Ryd( 4p) 0.00014 1.59301 + 342 C 11 dxy Ryd( 3d) 0.00122 2.56928 + 343 C 11 dxy Ryd( 4d) 0.00011 3.81856 + 344 C 11 dxz Ryd( 3d) 0.00025 1.77704 + 345 C 11 dxz Ryd( 4d) 0.00011 3.01293 + 346 C 11 dyz Ryd( 3d) 0.00118 2.01490 + 347 C 11 dyz Ryd( 4d) 0.00012 3.46228 + 348 C 11 dx2y2 Ryd( 3d) 0.00028 2.13266 + 349 C 11 dx2y2 Ryd( 4d) 0.00038 3.51475 + 350 C 11 dz2 Ryd( 3d) 0.00142 2.28959 + 351 C 11 dz2 Ryd( 4d) 0.00003 3.45826 + 352 C 11 f(0) Ryd( 4f) 0.00007 3.49367 + 353 C 11 f(c1) Ryd( 4f) 0.00003 3.45367 + 354 C 11 f(s1) Ryd( 4f) 0.00036 3.84434 + 355 C 11 f(c2) Ryd( 4f) 0.00002 3.64783 + 356 C 11 f(s2) Ryd( 4f) 0.00002 3.50074 + 357 C 11 f(c3) Ryd( 4f) 0.00003 3.84316 + 358 C 11 f(s3) Ryd( 4f) 0.00032 3.71827 + + 359 O 12 s Cor( 1s) 1.99999 -19.26525 + 360 O 12 s Val( 2s) 1.61763 -0.76710 + 361 O 12 s Ryd( 3s) 0.00057 1.85744 + 362 O 12 s Ryd( 4s) 0.00007 7.26346 + 363 O 12 s Ryd( 5s) 0.00000 39.85185 + 364 O 12 px Val( 2p) 1.87199 -0.37949 + 365 O 12 px Ryd( 3p) 0.00276 0.90381 + 366 O 12 px Ryd( 4p) 0.00009 3.15584 + 367 O 12 py Val( 2p) 1.29557 -0.27688 + 368 O 12 py Ryd( 3p) 0.00135 1.06355 + 369 O 12 py Ryd( 4p) 0.00005 3.93560 + 370 O 12 pz Val( 2p) 1.70121 -0.36578 + 371 O 12 pz Ryd( 3p) 0.00155 0.80653 + 372 O 12 pz Ryd( 4p) 0.00032 3.48377 + 373 O 12 dxy Ryd( 3d) 0.00095 2.23015 + 374 O 12 dxy Ryd( 4d) 0.00006 6.68363 + 375 O 12 dxz Ryd( 3d) 0.00326 2.01482 + 376 O 12 dxz Ryd( 4d) 0.00002 6.61989 + 377 O 12 dyz Ryd( 3d) 0.00510 2.42957 + 378 O 12 dyz Ryd( 4d) 0.00005 6.67865 + 379 O 12 dx2y2 Ryd( 3d) 0.00156 2.26385 + 380 O 12 dx2y2 Ryd( 4d) 0.00004 6.70382 + 381 O 12 dz2 Ryd( 3d) 0.00277 2.19573 + 382 O 12 dz2 Ryd( 4d) 0.00004 6.69319 + 383 O 12 f(0) Ryd( 4f) 0.00003 5.69346 + 384 O 12 f(c1) Ryd( 4f) 0.00002 5.49257 + 385 O 12 f(s1) Ryd( 4f) 0.00001 6.05205 + 386 O 12 f(c2) Ryd( 4f) 0.00010 5.87535 + 387 O 12 f(s2) Ryd( 4f) 0.00003 5.88364 + 388 O 12 f(c3) Ryd( 4f) 0.00009 5.77538 + 389 O 12 f(s3) Ryd( 4f) 0.00007 5.73666 + + 390 C 13 s Cor( 1s) 1.99999 -10.34002 + 391 C 13 s Val( 2s) 1.04569 -0.23104 + 392 C 13 s Ryd( 3s) 0.00159 1.39036 + 393 C 13 s Ryd( 4s) 0.00005 4.23918 + 394 C 13 s Ryd( 5s) 0.00000 19.34248 + 395 C 13 px Val( 2p) 1.15622 -0.12617 + 396 C 13 px Ryd( 3p) 0.00115 1.18141 + 397 C 13 px Ryd( 4p) 0.00044 1.37034 + 398 C 13 py Val( 2p) 0.92595 -0.08728 + 399 C 13 py Ryd( 3p) 0.00205 1.13799 + 400 C 13 py Ryd( 4p) 0.00025 1.24026 + 401 C 13 pz Val( 2p) 0.95675 -0.08429 + 402 C 13 pz Ryd( 3p) 0.00315 1.01751 + 403 C 13 pz Ryd( 4p) 0.00020 1.25736 + 404 C 13 dxy Ryd( 3d) 0.00201 1.99651 + 405 C 13 dxy Ryd( 4d) 0.00010 3.19793 + 406 C 13 dxz Ryd( 3d) 0.00055 1.77000 + 407 C 13 dxz Ryd( 4d) 0.00015 2.99392 + 408 C 13 dyz Ryd( 3d) 0.00092 2.19879 + 409 C 13 dyz Ryd( 4d) 0.00035 3.37763 + 410 C 13 dx2y2 Ryd( 3d) 0.00165 2.15269 + 411 C 13 dx2y2 Ryd( 4d) 0.00008 3.32263 + 412 C 13 dz2 Ryd( 3d) 0.00158 2.14752 + 413 C 13 dz2 Ryd( 4d) 0.00012 3.36717 + 414 C 13 f(0) Ryd( 4f) 0.00026 3.69283 + 415 C 13 f(c1) Ryd( 4f) 0.00005 3.57399 + 416 C 13 f(s1) Ryd( 4f) 0.00009 3.68288 + 417 C 13 f(c2) Ryd( 4f) 0.00003 3.64114 + 418 C 13 f(s2) Ryd( 4f) 0.00003 3.63893 + 419 C 13 f(c3) Ryd( 4f) 0.00020 3.78626 + 420 C 13 f(s3) Ryd( 4f) 0.00010 3.57143 + + 421 C 14 s Cor( 1s) 1.99999 -10.33904 + 422 C 14 s Val( 2s) 1.04388 -0.22911 + 423 C 14 s Ryd( 3s) 0.00171 1.34686 + 424 C 14 s Ryd( 4s) 0.00006 5.53580 + 425 C 14 s Ryd( 5s) 0.00000 17.74711 + 426 C 14 px Val( 2p) 1.16511 -0.12744 + 427 C 14 px Ryd( 3p) 0.00114 1.18252 + 428 C 14 px Ryd( 4p) 0.00039 1.27146 + 429 C 14 py Val( 2p) 0.78968 -0.06039 + 430 C 14 py Ryd( 3p) 0.00336 1.08902 + 431 C 14 py Ryd( 4p) 0.00018 1.16389 + 432 C 14 pz Val( 2p) 1.08719 -0.10876 + 433 C 14 pz Ryd( 3p) 0.00181 1.06453 + 434 C 14 pz Ryd( 4p) 0.00032 1.37260 + 435 C 14 dxy Ryd( 3d) 0.00192 1.86338 + 436 C 14 dxy Ryd( 4d) 0.00010 3.04955 + 437 C 14 dxz Ryd( 3d) 0.00065 1.89167 + 438 C 14 dxz Ryd( 4d) 0.00017 3.15155 + 439 C 14 dyz Ryd( 3d) 0.00124 1.90232 + 440 C 14 dyz Ryd( 4d) 0.00015 3.23387 + 441 C 14 dx2y2 Ryd( 3d) 0.00159 2.33025 + 442 C 14 dx2y2 Ryd( 4d) 0.00013 3.40274 + 443 C 14 dz2 Ryd( 3d) 0.00130 2.32573 + 444 C 14 dz2 Ryd( 4d) 0.00027 3.41806 + 445 C 14 f(0) Ryd( 4f) 0.00016 3.69498 + 446 C 14 f(c1) Ryd( 4f) 0.00009 3.57542 + 447 C 14 f(s1) Ryd( 4f) 0.00018 3.72064 + 448 C 14 f(c2) Ryd( 4f) 0.00007 3.58263 + 449 C 14 f(s2) Ryd( 4f) 0.00004 3.62333 + 450 C 14 f(c3) Ryd( 4f) 0.00012 3.72769 + 451 C 14 f(s3) Ryd( 4f) 0.00011 3.64799 + + 452 O 15 s Cor( 1s) 1.99999 -19.26420 + 453 O 15 s Val( 2s) 1.62676 -0.76996 + 454 O 15 s Ryd( 3s) 0.00069 1.89689 + 455 O 15 s Ryd( 4s) 0.00006 7.84381 + 456 O 15 s Ryd( 5s) 0.00000 39.57543 + 457 O 15 px Val( 2p) 1.86377 -0.37811 + 458 O 15 px Ryd( 3p) 0.00284 0.89850 + 459 O 15 px Ryd( 4p) 0.00010 3.14070 + 460 O 15 py Val( 2p) 1.42019 -0.30211 + 461 O 15 py Ryd( 3p) 0.00097 1.10402 + 462 O 15 py Ryd( 4p) 0.00008 3.78406 + 463 O 15 pz Val( 2p) 1.58070 -0.33852 + 464 O 15 pz Ryd( 3p) 0.00174 0.84198 + 465 O 15 pz Ryd( 4p) 0.00025 3.60691 + 466 O 15 dxy Ryd( 3d) 0.00182 2.14307 + 467 O 15 dxy Ryd( 4d) 0.00005 6.65558 + 468 O 15 dxz Ryd( 3d) 0.00254 2.10131 + 469 O 15 dxz Ryd( 4d) 0.00003 6.64196 + 470 O 15 dyz Ryd( 3d) 0.00206 2.34114 + 471 O 15 dyz Ryd( 4d) 0.00007 6.74512 + 472 O 15 dx2y2 Ryd( 3d) 0.00285 2.22083 + 473 O 15 dx2y2 Ryd( 4d) 0.00003 6.65949 + 474 O 15 dz2 Ryd( 3d) 0.00420 2.32145 + 475 O 15 dz2 Ryd( 4d) 0.00002 6.65802 + 476 O 15 f(0) Ryd( 4f) 0.00003 5.92300 + 477 O 15 f(c1) Ryd( 4f) 0.00004 5.71515 + 478 O 15 f(s1) Ryd( 4f) 0.00007 5.93419 + 479 O 15 f(c2) Ryd( 4f) 0.00004 5.75439 + 480 O 15 f(s2) Ryd( 4f) 0.00003 5.68933 + 481 O 15 f(c3) Ryd( 4f) 0.00007 5.74897 + 482 O 15 f(s3) Ryd( 4f) 0.00007 5.73313 + + 483 H 16 s Val( 1s) 0.77152 0.06502 + 484 H 16 s Ryd( 2s) 0.00054 0.64802 + 485 H 16 s Ryd( 3s) 0.00010 2.11896 + 486 H 16 px Ryd( 2p) 0.00050 2.88961 + 487 H 16 py Ryd( 2p) 0.00021 2.67441 + 488 H 16 pz Ryd( 2p) 0.00012 2.22610 + + 489 H 17 s Val( 1s) 0.78612 0.05962 + 490 H 17 s Ryd( 2s) 0.00044 0.80377 + 491 H 17 s Ryd( 3s) 0.00010 1.99782 + 492 H 17 px Ryd( 2p) 0.00005 2.60804 + 493 H 17 py Ryd( 2p) 0.00065 3.01166 + 494 H 17 pz Ryd( 2p) 0.00013 2.23041 + + 495 H 18 s Val( 1s) 0.76476 0.07244 + 496 H 18 s Ryd( 2s) 0.00098 0.81308 + 497 H 18 s Ryd( 3s) 0.00016 2.10830 + 498 H 18 px Ryd( 2p) 0.00010 2.61799 + 499 H 18 py Ryd( 2p) 0.00063 3.05928 + 500 H 18 pz Ryd( 2p) 0.00015 2.25490 + + 501 H 19 s Val( 1s) 0.78094 0.05592 + 502 H 19 s Ryd( 2s) 0.00054 0.99142 + 503 H 19 s Ryd( 3s) 0.00003 1.81703 + 504 H 19 px Ryd( 2p) 0.00057 2.88230 + 505 H 19 py Ryd( 2p) 0.00033 2.63929 + 506 H 19 pz Ryd( 2p) 0.00006 2.38932 + + 507 H 20 s Val( 1s) 0.78720 0.04951 + 508 H 20 s Ryd( 2s) 0.00059 0.88292 + 509 H 20 s Ryd( 3s) 0.00002 1.91051 + 510 H 20 px Ryd( 2p) 0.00007 2.39975 + 511 H 20 py Ryd( 2p) 0.00011 2.48621 + 512 H 20 pz Ryd( 2p) 0.00080 2.98447 + + 513 H 21 s Val( 1s) 0.78873 0.05346 + 514 H 21 s Ryd( 2s) 0.00043 0.81698 + 515 H 21 s Ryd( 3s) 0.00002 1.94099 + 516 H 21 px Ryd( 2p) 0.00059 2.86808 + 517 H 21 py Ryd( 2p) 0.00029 2.61985 + 518 H 21 pz Ryd( 2p) 0.00010 2.37383 + + 519 H 22 s Val( 1s) 0.78427 0.06114 + 520 H 22 s Ryd( 2s) 0.00071 0.88160 + 521 H 22 s Ryd( 3s) 0.00001 1.94328 + 522 H 22 px Ryd( 2p) 0.00007 2.42219 + 523 H 22 py Ryd( 2p) 0.00015 2.47327 + 524 H 22 pz Ryd( 2p) 0.00071 2.94064 + + 525 H 23 s Val( 1s) 0.78091 0.05188 + 526 H 23 s Ryd( 2s) 0.00052 0.86779 + 527 H 23 s Ryd( 3s) 0.00002 1.90307 + 528 H 23 px Ryd( 2p) 0.00012 2.50499 + 529 H 23 py Ryd( 2p) 0.00047 2.78481 + 530 H 23 pz Ryd( 2p) 0.00039 2.57551 + + 531 H 24 s Val( 1s) 0.78626 0.04329 + 532 H 24 s Ryd( 2s) 0.00088 0.89355 + 533 H 24 s Ryd( 3s) 0.00002 1.90029 + 534 H 24 px Ryd( 2p) 0.00012 2.48126 + 535 H 24 py Ryd( 2p) 0.00024 2.57060 + 536 H 24 pz Ryd( 2p) 0.00063 2.76555 + + 537 H 25 s Val( 1s) 0.80518 0.02386 + 538 H 25 s Ryd( 2s) 0.00044 0.82914 + 539 H 25 s Ryd( 3s) 0.00004 1.91564 + 540 H 25 px Ryd( 2p) 0.00032 2.43909 + 541 H 25 py Ryd( 2p) 0.00058 2.74590 + 542 H 25 pz Ryd( 2p) 0.00023 2.40898 + + 543 H 26 s Val( 1s) 0.83189 0.01502 + 544 H 26 s Ryd( 2s) 0.00100 0.69093 + 545 H 26 s Ryd( 3s) 0.00003 2.09504 + 546 H 26 px Ryd( 2p) 0.00085 2.85429 + 547 H 26 py Ryd( 2p) 0.00008 2.37029 + 548 H 26 pz Ryd( 2p) 0.00016 2.37875 + + 549 H 27 s Val( 1s) 0.80232 0.02551 + 550 H 27 s Ryd( 2s) 0.00041 0.88881 + 551 H 27 s Ryd( 3s) 0.00004 1.85418 + 552 H 27 px Ryd( 2p) 0.00035 2.46311 + 553 H 27 py Ryd( 2p) 0.00026 2.47143 + 554 H 27 pz Ryd( 2p) 0.00051 2.65730 + + 555 H 28 s Val( 1s) 0.83035 0.01720 + 556 H 28 s Ryd( 2s) 0.00106 0.70841 + 557 H 28 s Ryd( 3s) 0.00005 2.16414 + 558 H 28 px Ryd( 2p) 0.00083 2.84727 + 559 H 28 py Ryd( 2p) 0.00009 2.33061 + 560 H 28 pz Ryd( 2p) 0.00017 2.45461 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.04577 27.99995 6.94230 0.01198 34.95423 + C 2 -0.08546 1.99999 4.06011 0.02536 6.08546 + C 3 -0.22604 1.99999 4.20752 0.01853 6.22604 + C 4 -0.19037 1.99999 4.17432 0.01607 6.19037 + C 5 -0.00064 1.99999 3.98426 0.01639 6.00064 + C 6 -0.05786 1.99999 4.03695 0.02092 6.05786 + C 7 -0.21447 1.99999 4.19441 0.02007 6.21447 + C 8 0.51006 1.99999 3.46446 0.02549 5.48994 + C 9 -0.42344 1.99999 4.40977 0.01368 6.42344 + C 10 -0.39272 1.99999 4.38174 0.01099 6.39272 + C 11 -0.41800 1.99999 4.40637 0.01165 6.41800 + O 12 -0.50735 1.99999 6.48640 0.02096 8.50735 + C 13 -0.10176 1.99999 4.08461 0.01716 6.10176 + C 14 -0.10311 1.99999 4.08586 0.01726 6.10311 + O 15 -0.51218 1.99999 6.49142 0.02077 8.51218 + H 16 0.22702 0.00000 0.77152 0.00146 0.77298 + H 17 0.21251 0.00000 0.78612 0.00137 0.78749 + H 18 0.23321 0.00000 0.76476 0.00202 0.76679 + H 19 0.21753 0.00000 0.78094 0.00153 0.78247 + H 20 0.21120 0.00000 0.78720 0.00160 0.78880 + H 21 0.20984 0.00000 0.78873 0.00143 0.79016 + H 22 0.21406 0.00000 0.78427 0.00166 0.78594 + H 23 0.21757 0.00000 0.78091 0.00152 0.78243 + H 24 0.21185 0.00000 0.78626 0.00188 0.78815 + H 25 0.19322 0.00000 0.80518 0.00160 0.80678 + H 26 0.16599 0.00000 0.83189 0.00212 0.83401 + H 27 0.19611 0.00000 0.80232 0.00157 0.80389 + H 28 0.16746 0.00000 0.83035 0.00219 0.83254 + ==================================================================== + * Total * 0.00000 55.99979 79.71099 0.28922 136.00000 + + Natural Population + --------------------------------------------------------- + Core 55.99979 ( 99.9996% of 56) + Valence 79.71099 ( 99.6387% of 80) + Natural Minimal Basis 135.71078 ( 99.7873% of 136) + Natural Rydberg Basis 0.28922 ( 0.2127% of 136) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.08) + C 2 [core]2s( 0.97)2p( 3.09)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.98)2p( 3.23)3p( 0.01) + C 4 [core]2s( 0.97)2p( 3.21)3p( 0.01) + C 5 [core]2s( 0.91)2p( 3.07)3p( 0.01) + C 6 [core]2s( 0.93)2p( 3.11)3p( 0.01) + C 7 [core]2s( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) + C 8 [core]2s( 0.89)2p( 2.57)3p( 0.01)4p( 0.01) + C 9 [core]2s( 1.06)2p( 3.35)3d( 0.01) + C 10 [core]2s( 1.04)2p( 3.34) + C 11 [core]2s( 1.04)2p( 3.36) + O 12 [core]2s( 1.62)2p( 4.87)3p( 0.01)3d( 0.01) + C 13 [core]2s( 1.05)2p( 3.04)3p( 0.01)3d( 0.01) + C 14 [core]2s( 1.04)2p( 3.04)3p( 0.01)3d( 0.01) + O 15 [core]2s( 1.63)2p( 4.86)3p( 0.01)3d( 0.01) + H 16 1s( 0.77) + H 17 1s( 0.79) + H 18 1s( 0.76) + H 19 1s( 0.78) + H 20 1s( 0.79) + H 21 1s( 0.79) + H 22 1s( 0.78) + H 23 1s( 0.78) + H 24 1s( 0.79) + H 25 1s( 0.81) + H 26 1s( 0.83) + H 27 1s( 0.80) + H 28 1s( 0.83) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0381 0.0411 0.0167 0.0131 0.0169 0.0442 0.0010 0.0007 + 2. C 1.0381 0.0000 1.3935 0.0115 0.0976 0.0119 1.4268 0.0078 0.0003 + 3. C 0.0411 1.3935 0.0000 1.4507 0.0083 0.1051 0.0111 0.0025 0.0005 + 4. C 0.0167 0.0115 1.4507 0.0000 1.3984 0.0099 0.1126 0.0090 0.0006 + 5. C 0.0131 0.0976 0.0083 1.3984 0.0000 1.3933 0.0092 0.0077 0.0023 + 6. C 0.0169 0.0119 0.1051 0.0099 1.3933 0.0000 1.3923 0.9627 0.0051 + 7. C 0.0442 1.4268 0.0111 0.1126 0.0092 1.3923 0.0000 0.0070 0.0067 + 8. C 0.0010 0.0078 0.0025 0.0090 0.0077 0.9627 0.0070 0.0000 0.9823 + 9. C 0.0007 0.0003 0.0005 0.0006 0.0023 0.0051 0.0067 0.9823 0.0000 + 10. C 0.0001 0.0004 0.0004 0.0069 0.0047 0.0019 0.0009 0.0075 1.0128 + 11. C 0.0008 0.0020 0.0086 0.0070 1.0194 0.0076 0.0098 0.0027 0.0047 + 12. O 0.0002 0.0011 0.0010 0.0005 0.0074 0.0211 0.0040 0.9277 0.0229 + 13. C 0.0000 0.0001 0.0002 0.0003 0.0004 0.0074 0.0009 0.0090 0.0031 + 14. C 0.0000 0.0003 0.0004 0.0003 0.0006 0.0027 0.0014 0.0091 0.0077 + 15. O 0.0002 0.0006 0.0048 0.0005 0.0103 0.0278 0.0095 0.9072 0.0169 + 16. H 0.0041 0.0024 0.9163 0.0033 0.0087 0.0008 0.0097 0.0005 0.0000 + 17. H 0.0012 0.0086 0.0027 0.9216 0.0029 0.0105 0.0007 0.0003 0.0000 + 18. H 0.0044 0.0026 0.0100 0.0009 0.0100 0.0035 0.9090 0.0025 0.0009 + 19. H 0.0001 0.0003 0.0002 0.0004 0.0007 0.0096 0.0003 0.0010 0.9237 + 20. H 0.0000 0.0001 0.0001 0.0001 0.0003 0.0003 0.0005 0.0034 0.9200 + 21. H 0.0000 0.0001 0.0004 0.0002 0.0090 0.0003 0.0004 0.0090 0.0012 + 22. H 0.0000 0.0001 0.0001 0.0002 0.0005 0.0002 0.0001 0.0016 0.0018 + 23. H 0.0003 0.0021 0.0004 0.0038 0.0016 0.0107 0.0001 0.0003 0.0097 + 24. H 0.0007 0.0049 0.0001 0.0086 0.0020 0.0128 0.0000 0.0002 0.0006 + 25. H 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0002 0.0084 0.0004 + 26. H 0.0000 0.0001 0.0000 0.0000 0.0002 0.0004 0.0003 0.0009 0.0010 + 27. H 0.0000 0.0000 0.0002 0.0000 0.0004 0.0004 0.0004 0.0095 0.0003 + 28. H 0.0000 0.0002 0.0002 0.0000 0.0001 0.0011 0.0011 0.0008 0.0002 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0008 0.0002 0.0000 0.0000 0.0002 0.0041 0.0012 0.0044 + 2. C 0.0004 0.0020 0.0011 0.0001 0.0003 0.0006 0.0024 0.0086 0.0026 + 3. C 0.0004 0.0086 0.0010 0.0002 0.0004 0.0048 0.9163 0.0027 0.0100 + 4. C 0.0069 0.0070 0.0005 0.0003 0.0003 0.0005 0.0033 0.9216 0.0009 + 5. C 0.0047 1.0194 0.0074 0.0004 0.0006 0.0103 0.0087 0.0029 0.0100 + 6. C 0.0019 0.0076 0.0211 0.0074 0.0027 0.0278 0.0008 0.0105 0.0035 + 7. C 0.0009 0.0098 0.0040 0.0009 0.0014 0.0095 0.0097 0.0007 0.9090 + 8. C 0.0075 0.0027 0.9277 0.0090 0.0091 0.9072 0.0005 0.0003 0.0025 + 9. C 1.0128 0.0047 0.0229 0.0031 0.0077 0.0169 0.0000 0.0000 0.0009 + 10. C 0.0000 1.0168 0.0102 0.0006 0.0007 0.0014 0.0002 0.0006 0.0000 + 11. C 1.0168 0.0000 0.0003 0.0001 0.0001 0.0007 0.0002 0.0024 0.0003 + 12. O 0.0102 0.0003 0.0000 0.9396 0.0214 0.0410 0.0000 0.0003 0.0013 + 13. C 0.0006 0.0001 0.9396 0.0000 1.0012 0.0228 0.0000 0.0000 0.0002 + 14. C 0.0007 0.0001 0.0214 1.0012 0.0000 0.9436 0.0000 0.0000 0.0002 + 15. O 0.0014 0.0007 0.0410 0.0228 0.9436 0.0000 0.0000 0.0001 0.0003 + 16. H 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.0003 + 17. H 0.0006 0.0024 0.0003 0.0000 0.0000 0.0001 0.0031 0.0000 0.0005 + 18. H 0.0000 0.0003 0.0013 0.0002 0.0002 0.0003 0.0003 0.0005 0.0000 + 19. H 0.0012 0.0095 0.0011 0.0003 0.0002 0.0015 0.0000 0.0000 0.0001 + 20. H 0.0023 0.0012 0.0015 0.0003 0.0005 0.0102 0.0000 0.0000 0.0000 + 21. H 0.9276 0.0011 0.0007 0.0001 0.0000 0.0005 0.0000 0.0001 0.0000 + 22. H 0.9199 0.0019 0.0006 0.0000 0.0001 0.0009 0.0000 0.0000 0.0000 + 23. H 0.0011 0.9194 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0002 + 24. H 0.0021 0.9094 0.0001 0.0000 0.0001 0.0003 0.0000 0.0000 0.0001 + 25. H 0.0003 0.0000 0.0129 0.9295 0.0019 0.0074 0.0000 0.0000 0.0000 + 26. H 0.0000 0.0000 0.0300 0.9281 0.0016 0.0005 0.0000 0.0000 0.0001 + 27. H 0.0001 0.0000 0.0073 0.0020 0.9280 0.0116 0.0000 0.0000 0.0001 + 28. H 0.0000 0.0000 0.0005 0.0017 0.9261 0.0309 0.0000 0.0000 0.0002 + + Atom 19 20 21 22 23 24 25 26 27 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0000 0.0000 0.0000 0.0003 0.0007 0.0000 0.0000 0.0000 + 2. C 0.0003 0.0001 0.0001 0.0001 0.0021 0.0049 0.0000 0.0001 0.0000 + 3. C 0.0002 0.0001 0.0004 0.0001 0.0004 0.0001 0.0000 0.0000 0.0002 + 4. C 0.0004 0.0001 0.0002 0.0002 0.0038 0.0086 0.0000 0.0000 0.0000 + 5. C 0.0007 0.0003 0.0090 0.0005 0.0016 0.0020 0.0001 0.0002 0.0004 + 6. C 0.0096 0.0003 0.0003 0.0002 0.0107 0.0128 0.0003 0.0004 0.0004 + 7. C 0.0003 0.0005 0.0004 0.0001 0.0001 0.0000 0.0002 0.0003 0.0004 + 8. C 0.0010 0.0034 0.0090 0.0016 0.0003 0.0002 0.0084 0.0009 0.0095 + 9. C 0.9237 0.9200 0.0012 0.0018 0.0097 0.0006 0.0004 0.0010 0.0003 + 10. C 0.0012 0.0023 0.9276 0.9199 0.0011 0.0021 0.0003 0.0000 0.0001 + 11. C 0.0095 0.0012 0.0011 0.0019 0.9194 0.9094 0.0000 0.0000 0.0000 + 12. O 0.0011 0.0015 0.0007 0.0006 0.0001 0.0001 0.0129 0.0300 0.0073 + 13. C 0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 0.9295 0.9281 0.0020 + 14. C 0.0002 0.0005 0.0000 0.0001 0.0000 0.0001 0.0019 0.0016 0.9280 + 15. O 0.0015 0.0102 0.0005 0.0009 0.0002 0.0003 0.0074 0.0005 0.0116 + 16. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 17. H 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 + 18. H 0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0001 0.0001 + 19. H 0.0000 0.0003 0.0018 0.0009 0.0004 0.0000 0.0000 0.0001 0.0000 + 20. H 0.0003 0.0000 0.0012 0.0131 0.0003 0.0004 0.0001 0.0000 0.0002 + 21. H 0.0018 0.0012 0.0000 0.0002 0.0007 0.0023 0.0001 0.0000 0.0000 + 22. H 0.0009 0.0131 0.0002 0.0000 0.0020 0.0116 0.0000 0.0000 0.0000 + 23. H 0.0004 0.0003 0.0007 0.0020 0.0000 0.0003 0.0000 0.0000 0.0000 + 24. H 0.0000 0.0004 0.0023 0.0116 0.0003 0.0000 0.0000 0.0000 0.0000 + 25. H 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 + 26. H 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0018 + 27. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0018 0.0000 + 28. H 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0017 0.0088 0.0002 + + Atom 28 + ---- ------ + 1. Br 0.0000 + 2. C 0.0002 + 3. C 0.0002 + 4. C 0.0000 + 5. C 0.0001 + 6. C 0.0011 + 7. C 0.0011 + 8. C 0.0008 + 9. C 0.0002 + 10. C 0.0000 + 11. C 0.0000 + 12. O 0.0005 + 13. C 0.0017 + 14. C 0.9261 + 15. O 0.0309 + 16. H 0.0000 + 17. H 0.0000 + 18. H 0.0002 + 19. H 0.0000 + 20. H 0.0002 + 21. H 0.0000 + 22. H 0.0000 + 23. H 0.0000 + 24. H 0.0000 + 25. H 0.0017 + 26. H 0.0088 + 27. H 0.0002 + 28. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1840 + 2. C 4.0135 + 3. C 3.9591 + 4. C 3.9640 + 5. C 4.0093 + 6. C 4.0168 + 7. C 3.9590 + 8. C 3.8817 + 9. C 3.9264 + 10. C 3.9207 + 11. C 3.9260 + 12. O 2.0549 + 13. C 3.8480 + 14. C 3.8482 + 15. O 2.0515 + 16. H 0.9497 + 17. H 0.9560 + 18. H 0.9477 + 19. H 0.9538 + 20. H 0.9566 + 21. H 0.9570 + 22. H 0.9556 + 23. H 0.9538 + 24. H 0.9569 + 25. H 0.9638 + 26. H 0.9745 + 27. H 0.9626 + 28. H 0.9741 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0189 0.2028 0.1292 0.1143 0.1301 0.2102 0.0316 0.0255 + 2. C 1.0189 0.0000 1.1805 0.1071 0.3125 0.1093 1.1945 0.0885 0.0173 + 3. C 0.2028 1.1805 0.0000 1.2045 0.0912 0.3242 0.1054 0.0505 0.0213 + 4. C 0.1292 0.1071 1.2045 0.0000 1.1826 0.0995 0.3355 0.0948 0.0255 + 5. C 0.1143 0.3125 0.0912 1.1826 0.0000 1.1804 0.0960 0.0879 0.0480 + 6. C 0.1301 0.1093 0.3242 0.0995 1.1804 0.0000 1.1799 0.9812 0.0715 + 7. C 0.2102 1.1945 0.1054 0.3355 0.0960 1.1799 0.0000 0.0840 0.0820 + 8. C 0.0316 0.0885 0.0505 0.0948 0.0879 0.9812 0.0840 0.0000 0.9911 + 9. C 0.0255 0.0173 0.0213 0.0255 0.0480 0.0715 0.0820 0.9911 0.0000 + 10. C 0.0101 0.0202 0.0207 0.0828 0.0684 0.0440 0.0293 0.0865 1.0064 + 11. C 0.0286 0.0447 0.0925 0.0835 1.0096 0.0872 0.0989 0.0522 0.0685 + 12. O 0.0141 0.0330 0.0315 0.0233 0.0862 0.1454 0.0631 0.9632 0.1512 + 13. C 0.0049 0.0112 0.0150 0.0170 0.0204 0.0858 0.0292 0.0948 0.0558 + 14. C 0.0066 0.0179 0.0199 0.0162 0.0247 0.0516 0.0374 0.0953 0.0876 + 15. O 0.0131 0.0249 0.0690 0.0222 0.1013 0.1668 0.0975 0.9525 0.1299 + 16. H 0.0641 0.0487 0.9572 0.0571 0.0932 0.0284 0.0984 0.0216 0.0057 + 17. H 0.0340 0.0927 0.0523 0.9600 0.0536 0.1026 0.0271 0.0172 0.0048 + 18. H 0.0660 0.0512 0.0999 0.0292 0.1001 0.0589 0.9534 0.0504 0.0305 + 19. H 0.0117 0.0184 0.0147 0.0192 0.0269 0.0982 0.0187 0.0311 0.9611 + 20. H 0.0038 0.0090 0.0120 0.0121 0.0175 0.0173 0.0217 0.0582 0.9592 + 21. H 0.0056 0.0095 0.0189 0.0142 0.0948 0.0164 0.0197 0.0949 0.0346 + 22. H 0.0031 0.0082 0.0098 0.0133 0.0216 0.0157 0.0072 0.0397 0.0423 + 23. H 0.0174 0.0455 0.0209 0.0617 0.0400 0.1035 0.0089 0.0163 0.0984 + 24. H 0.0265 0.0699 0.0120 0.0930 0.0445 0.1131 0.0062 0.0148 0.0246 + 25. H 0.0029 0.0037 0.0062 0.0018 0.0101 0.0184 0.0124 0.0919 0.0198 + 26. H 0.0021 0.0080 0.0059 0.0034 0.0145 0.0198 0.0171 0.0305 0.0321 + 27. H 0.0020 0.0061 0.0132 0.0065 0.0203 0.0200 0.0206 0.0972 0.0167 + 28. H 0.0040 0.0127 0.0128 0.0058 0.0118 0.0326 0.0331 0.0289 0.0152 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0101 0.0286 0.0141 0.0049 0.0066 0.0131 0.0641 0.0340 0.0660 + 2. C 0.0202 0.0447 0.0330 0.0112 0.0179 0.0249 0.0487 0.0927 0.0512 + 3. C 0.0207 0.0925 0.0315 0.0150 0.0199 0.0690 0.9572 0.0523 0.0999 + 4. C 0.0828 0.0835 0.0233 0.0170 0.0162 0.0222 0.0571 0.9600 0.0292 + 5. C 0.0684 1.0096 0.0862 0.0204 0.0247 0.1013 0.0932 0.0536 0.1001 + 6. C 0.0440 0.0872 0.1454 0.0858 0.0516 0.1668 0.0284 0.1026 0.0589 + 7. C 0.0293 0.0989 0.0631 0.0292 0.0374 0.0975 0.0984 0.0271 0.9534 + 8. C 0.0865 0.0522 0.9632 0.0948 0.0953 0.9525 0.0216 0.0172 0.0504 + 9. C 1.0064 0.0685 0.1512 0.0558 0.0876 0.1299 0.0057 0.0048 0.0305 + 10. C 0.0000 1.0084 0.1008 0.0237 0.0265 0.0377 0.0145 0.0246 0.0055 + 11. C 1.0084 0.0000 0.0183 0.0092 0.0122 0.0264 0.0154 0.0487 0.0174 + 12. O 0.1008 0.0183 0.0000 0.9693 0.1462 0.2025 0.0054 0.0179 0.0360 + 13. C 0.0237 0.0092 0.9693 0.0000 1.0006 0.1508 0.0027 0.0053 0.0130 + 14. C 0.0265 0.0122 0.1462 1.0006 0.0000 0.9714 0.0031 0.0030 0.0144 + 15. O 0.0377 0.0264 0.2025 0.1508 0.9714 0.0000 0.0034 0.0099 0.0168 + 16. H 0.0145 0.0154 0.0054 0.0027 0.0031 0.0034 0.0000 0.0560 0.0179 + 17. H 0.0246 0.0487 0.0179 0.0053 0.0030 0.0099 0.0560 0.0000 0.0234 + 18. H 0.0055 0.0174 0.0360 0.0130 0.0144 0.0168 0.0179 0.0234 0.0000 + 19. H 0.0353 0.0973 0.0329 0.0162 0.0130 0.0389 0.0031 0.0020 0.0095 + 20. H 0.0480 0.0344 0.0381 0.0184 0.0225 0.1011 0.0011 0.0010 0.0025 + 21. H 0.9631 0.0329 0.0266 0.0119 0.0051 0.0224 0.0061 0.0076 0.0037 + 22. H 0.9591 0.0432 0.0239 0.0042 0.0111 0.0295 0.0021 0.0025 0.0005 + 23. H 0.0338 0.9588 0.0107 0.0031 0.0033 0.0140 0.0040 0.0129 0.0157 + 24. H 0.0460 0.9536 0.0117 0.0027 0.0090 0.0175 0.0017 0.0063 0.0089 + 25. H 0.0164 0.0041 0.1135 0.9641 0.0436 0.0861 0.0008 0.0020 0.0052 + 26. H 0.0064 0.0031 0.1731 0.9634 0.0406 0.0225 0.0012 0.0033 0.0116 + 27. H 0.0079 0.0034 0.0856 0.0450 0.9633 0.1076 0.0014 0.0022 0.0079 + 28. H 0.0058 0.0039 0.0220 0.0414 0.9623 0.1757 0.0017 0.0012 0.0134 + + Atom 19 20 21 22 23 24 25 26 27 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0117 0.0038 0.0056 0.0031 0.0174 0.0265 0.0029 0.0021 0.0020 + 2. C 0.0184 0.0090 0.0095 0.0082 0.0455 0.0699 0.0037 0.0080 0.0061 + 3. C 0.0147 0.0120 0.0189 0.0098 0.0209 0.0120 0.0062 0.0059 0.0132 + 4. C 0.0192 0.0121 0.0142 0.0133 0.0617 0.0930 0.0018 0.0034 0.0065 + 5. C 0.0269 0.0175 0.0948 0.0216 0.0400 0.0445 0.0101 0.0145 0.0203 + 6. C 0.0982 0.0173 0.0164 0.0157 0.1035 0.1131 0.0184 0.0198 0.0200 + 7. C 0.0187 0.0217 0.0197 0.0072 0.0089 0.0062 0.0124 0.0171 0.0206 + 8. C 0.0311 0.0582 0.0949 0.0397 0.0163 0.0148 0.0919 0.0305 0.0972 + 9. C 0.9611 0.9592 0.0346 0.0423 0.0984 0.0246 0.0198 0.0321 0.0167 + 10. C 0.0353 0.0480 0.9631 0.9591 0.0338 0.0460 0.0164 0.0064 0.0079 + 11. C 0.0973 0.0344 0.0329 0.0432 0.9588 0.9536 0.0041 0.0031 0.0034 + 12. O 0.0329 0.0381 0.0266 0.0239 0.0107 0.0117 0.1135 0.1731 0.0856 + 13. C 0.0162 0.0184 0.0119 0.0042 0.0031 0.0027 0.9641 0.9634 0.0450 + 14. C 0.0130 0.0225 0.0051 0.0111 0.0033 0.0090 0.0436 0.0406 0.9633 + 15. O 0.0389 0.1011 0.0224 0.0295 0.0140 0.0175 0.0861 0.0225 0.1076 + 16. H 0.0031 0.0011 0.0061 0.0021 0.0040 0.0017 0.0008 0.0012 0.0014 + 17. H 0.0020 0.0010 0.0076 0.0025 0.0129 0.0063 0.0020 0.0033 0.0022 + 18. H 0.0095 0.0025 0.0037 0.0005 0.0157 0.0089 0.0052 0.0116 0.0079 + 19. H 0.0000 0.0167 0.0423 0.0293 0.0194 0.0062 0.0019 0.0111 0.0059 + 20. H 0.0167 0.0000 0.0342 0.1145 0.0165 0.0210 0.0083 0.0060 0.0132 + 21. H 0.0423 0.0342 0.0000 0.0140 0.0264 0.0485 0.0089 0.0047 0.0010 + 22. H 0.0293 0.1145 0.0140 0.0000 0.0446 0.1077 0.0035 0.0008 0.0019 + 23. H 0.0194 0.0165 0.0264 0.0446 0.0000 0.0159 0.0006 0.0012 0.0018 + 24. H 0.0062 0.0210 0.0485 0.1077 0.0159 0.0000 0.0023 0.0018 0.0022 + 25. H 0.0019 0.0083 0.0089 0.0035 0.0006 0.0023 0.0000 0.0172 0.0099 + 26. H 0.0111 0.0060 0.0047 0.0008 0.0012 0.0018 0.0172 0.0000 0.0420 + 27. H 0.0059 0.0132 0.0010 0.0019 0.0018 0.0022 0.0099 0.0420 0.0000 + 28. H 0.0065 0.0141 0.0011 0.0047 0.0016 0.0015 0.0408 0.0939 0.0149 + + Atom 28 + ---- ------ + 1. Br 0.0040 + 2. C 0.0127 + 3. C 0.0128 + 4. C 0.0058 + 5. C 0.0118 + 6. C 0.0326 + 7. C 0.0331 + 8. C 0.0289 + 9. C 0.0152 + 10. C 0.0058 + 11. C 0.0039 + 12. O 0.0220 + 13. C 0.0414 + 14. C 0.9623 + 15. O 0.1757 + 16. H 0.0017 + 17. H 0.0012 + 18. H 0.0134 + 19. H 0.0065 + 20. H 0.0141 + 21. H 0.0011 + 22. H 0.0047 + 23. H 0.0016 + 24. H 0.0015 + 25. H 0.0408 + 26. H 0.0939 + 27. H 0.0149 + 28. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 132.17668 3.82332 28 30 0 10 3 3 + 2 2 1.69 132.78924 3.21076 28 31 0 9 2 3 + 3 2 1.67 133.46558 2.53442 28 32 0 8 1 3 + 4 2 1.64 134.09866 1.90134 28 33 0 7 0 3 + 5 2 1.63 134.09866 1.90134 28 33 0 7 0 3 + 6 2 1.64 134.09866 1.90134 28 33 0 7 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 55.99979 (100.000% of 56) + Valence Lewis 78.09888 ( 97.624% of 80) + ================== ============================= + Total Lewis 134.09866 ( 98.602% of 136) + ----------------------------------------------------- + Valence non-Lewis 1.74686 ( 1.284% of 136) + Rydberg non-Lewis 0.15448 ( 0.114% of 136) + ================== ============================= + Total non-Lewis 1.90134 ( 1.398% of 136) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 19. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) O 12 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 + 26. (1.99999) CR ( 1) C 13 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 + 27. (1.99999) CR ( 1) C 14 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 + 28. (1.99999) CR ( 1) O 15 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 + 29. (1.99181) LP ( 1)Br 1 s( 86.19%)p 0.16( 13.80%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9284 -0.0063 + 0.0000 0.0000 0.0000 -0.3236 -0.0070 + -0.0001 0.0000 0.0000 -0.1821 -0.0039 + 0.0000 0.0000 0.0000 -0.0074 -0.0003 + 0.0000 0.0000 -0.0077 0.0017 0.0002 + 0.0000 -0.0004 -0.0001 0.0000 0.0000 + 0.0001 0.0001 0.0000 0.0000 -0.0048 + -0.0011 0.0001 0.0000 0.0039 0.0004 + -0.0002 0.0001 0.0014 0.0008 -0.0001 + -0.0001 -0.0001 -0.0024 + 30. (1.97303) LP ( 2)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0019 0.0001 + 0.0000 0.0000 0.0000 -0.4841 0.0059 + 0.0004 0.0000 0.0000 0.8645 -0.0106 + -0.0007 0.0000 0.0000 0.1344 -0.0015 + -0.0002 0.0000 0.0043 0.0006 -0.0003 + 0.0000 0.0008 -0.0002 -0.0001 0.0000 + 0.0009 0.0001 0.0000 0.0000 -0.0070 + 0.0009 0.0005 0.0000 0.0001 0.0000 + 0.0000 -0.0006 0.0009 -0.0015 0.0001 + 0.0005 -0.0052 0.0002 + 31. (1.94565) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0006 0.0001 + 0.0000 0.0000 0.0000 -0.0474 0.0006 + 0.0001 0.0000 0.0000 0.1275 -0.0018 + -0.0001 0.0000 0.0000 -0.9906 0.0125 + 0.0011 0.0000 0.0009 0.0000 -0.0001 + 0.0000 -0.0085 0.0005 0.0006 0.0000 + -0.0047 0.0003 0.0003 0.0000 -0.0010 + 0.0001 0.0001 0.0000 -0.0006 -0.0001 + 0.0000 0.0041 -0.0002 -0.0004 -0.0026 + -0.0042 -0.0008 0.0002 + 32. (1.96009) LP ( 1) O 12 s( 45.69%)p 1.19( 54.22%)d 0.00( 0.09%) + f 0.00( 0.00%) + 0.0000 0.6759 0.0003 -0.0021 0.0002 + -0.2875 -0.0007 -0.0022 0.0146 -0.0009 + -0.0007 -0.6777 -0.0017 -0.0060 -0.0009 + 0.0002 -0.0165 -0.0001 0.0002 0.0000 + -0.0076 0.0008 -0.0240 0.0005 -0.0005 + -0.0020 -0.0004 0.0010 0.0003 0.0008 + 0.0000 + 33. (1.91427) LP ( 2) O 12 s( 0.01%)p99.99( 99.84%)d12.56( 0.14%) + f 0.44( 0.00%) + 0.0000 0.0096 -0.0044 0.0007 0.0000 + 0.9185 0.0131 0.0040 0.1085 0.0029 + -0.0001 -0.3777 -0.0071 -0.0016 0.0010 + -0.0002 0.0286 -0.0008 0.0047 -0.0002 + 0.0098 0.0003 -0.0218 0.0003 -0.0014 + 0.0007 -0.0003 0.0037 0.0012 -0.0054 + -0.0017 + 34. (1.96219) LP ( 1) O 15 s( 46.83%)p 1.13( 53.08%)d 0.00( 0.09%) + f 0.00( 0.00%) + 0.0000 0.6843 0.0003 -0.0019 0.0002 + 0.3271 0.0030 0.0028 0.3723 0.0016 + 0.0025 0.5340 0.0019 0.0053 -0.0098 + -0.0002 -0.0152 0.0001 -0.0212 0.0007 + -0.0018 0.0006 -0.0096 0.0002 0.0004 + 0.0016 -0.0001 -0.0002 0.0012 -0.0013 + -0.0004 + 35. (1.91273) LP ( 2) O 15 s( 0.01%)p 1.00( 99.85%)d 0.00( 0.14%) + f 0.00( 0.01%) + 0.0000 0.0083 -0.0033 0.0004 0.0000 + -0.8963 -0.0104 -0.0040 0.2503 0.0040 + 0.0011 0.3639 0.0035 0.0008 0.0136 + -0.0001 0.0204 -0.0007 -0.0142 0.0002 + 0.0167 -0.0002 -0.0163 0.0002 0.0027 + -0.0017 -0.0010 -0.0026 0.0030 0.0040 + -0.0029 + 36. (1.98379) BD ( 1)Br 1- C 2 + ( 51.59%) 0.7183*Br 1 s( 13.88%)p 6.19( 85.88%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3714 0.0298 + 0.0000 0.0000 0.0000 0.8090 0.0399 + 0.0033 0.0000 0.0000 0.4493 0.0225 + 0.0016 0.0000 0.0000 0.0194 0.0011 + 0.0000 0.0000 0.0346 0.0033 0.0016 + 0.0000 0.0017 0.0000 0.0001 0.0000 + 0.0005 -0.0003 0.0000 0.0000 0.0212 + -0.0022 0.0010 0.0000 -0.0220 0.0030 + -0.0009 -0.0004 -0.0066 -0.0037 0.0003 + 0.0004 0.0004 0.0096 + ( 48.41%) 0.6958* C 2 s( 22.60%)p 3.41( 76.97%)d 0.02( 0.34%) + f 0.00( 0.08%) + 0.0000 0.4748 0.0204 0.0111 0.0001 + -0.7663 -0.0191 0.0271 -0.4250 -0.0135 + 0.0143 -0.0195 -0.0008 0.0007 0.0377 + 0.0024 0.0007 0.0006 0.0035 -0.0018 + 0.0241 0.0018 -0.0364 0.0089 0.0012 + 0.0196 0.0109 0.0010 -0.0019 -0.0012 + -0.0183 + 37. (1.98342) BD ( 1) C 2- C 3 + ( 50.21%) 0.7086* C 2 s( 38.33%)p 1.61( 61.53%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6190 -0.0092 -0.0046 -0.0002 + -0.0485 0.0152 -0.0014 0.7743 -0.0159 + 0.0071 0.1134 -0.0031 0.0011 0.0063 + 0.0021 0.0003 0.0000 0.0066 0.0023 + -0.0201 0.0108 -0.0173 -0.0024 -0.0056 + 0.0006 -0.0151 -0.0061 -0.0010 0.0023 + -0.0146 + ( 49.79%) 0.7056* C 3 s( 35.46%)p 1.81( 64.32%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5955 -0.0048 -0.0041 -0.0001 + -0.0545 0.0268 -0.0038 -0.7930 0.0133 + 0.0011 -0.1023 0.0003 0.0004 -0.0088 + -0.0057 -0.0017 -0.0010 0.0101 0.0004 + -0.0304 0.0020 -0.0218 -0.0010 0.0053 + -0.0005 0.0149 0.0058 0.0000 0.0030 + 0.0160 + 38. (1.98272) BD ( 1) C 2- C 7 + ( 50.06%) 0.7075* C 2 s( 38.85%)p 1.57( 61.02%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6232 -0.0081 -0.0037 -0.0001 + 0.6348 -0.0072 0.0019 -0.4433 0.0219 + -0.0018 -0.1003 0.0036 -0.0003 -0.0145 + 0.0106 -0.0044 -0.0020 0.0035 0.0008 + 0.0114 -0.0039 -0.0178 -0.0026 0.0047 + -0.0122 0.0080 -0.0015 0.0049 -0.0027 + -0.0143 + ( 49.94%) 0.7067* C 7 s( 35.90%)p 1.78( 63.86%)d 0.00( 0.18%) + f 0.00( 0.06%) + 0.0000 0.5991 -0.0109 -0.0055 -0.0001 + -0.6979 -0.0198 -0.0049 0.3784 -0.0180 + -0.0034 0.0874 -0.0006 -0.0002 -0.0324 + 0.0005 -0.0074 0.0001 0.0073 0.0014 + 0.0041 -0.0068 -0.0235 -0.0011 -0.0046 + 0.0129 -0.0087 0.0023 -0.0046 -0.0023 + 0.0173 + 39. (1.69146) BD ( 2) C 2- C 7 + ( 53.62%) 0.7322* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0017 0.0005 -0.0010 0.0001 + 0.0550 0.0008 0.0011 -0.1425 -0.0012 + -0.0022 0.9877 0.0007 0.0156 -0.0007 + 0.0017 0.0014 0.0129 -0.0070 0.0019 + -0.0005 -0.0008 -0.0019 -0.0008 -0.0230 + -0.0029 0.0079 0.0011 0.0019 0.0002 + -0.0001 + ( 46.38%) 0.6811* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0014 0.0018 -0.0008 0.0000 + 0.0458 -0.0013 0.0005 -0.1459 0.0028 + -0.0027 0.9877 0.0058 0.0083 0.0008 + -0.0016 -0.0045 0.0071 0.0165 -0.0032 + 0.0015 -0.0004 0.0053 -0.0013 -0.0203 + -0.0028 0.0067 0.0038 0.0006 0.0001 + -0.0005 + 40. (1.97484) BD ( 1) C 3- C 4 + ( 50.28%) 0.7091* C 3 s( 36.12%)p 1.76( 63.68%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6009 -0.0109 0.0005 -0.0001 + 0.6889 -0.0032 -0.0049 0.4012 -0.0321 + 0.0027 0.0143 -0.0040 0.0008 0.0205 + -0.0030 -0.0014 -0.0008 0.0009 0.0004 + 0.0241 0.0020 -0.0235 -0.0022 -0.0001 + -0.0141 -0.0068 -0.0002 0.0015 -0.0017 + 0.0153 + ( 49.72%) 0.7051* C 4 s( 35.99%)p 1.77( 63.83%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5998 -0.0120 -0.0006 -0.0001 + -0.7130 0.0278 0.0012 -0.3592 -0.0130 + 0.0034 0.0022 -0.0030 0.0005 -0.0270 + -0.0001 0.0010 0.0002 0.0021 0.0012 + 0.0068 -0.0054 -0.0208 -0.0022 0.0003 + 0.0134 0.0075 0.0008 -0.0001 -0.0050 + -0.0152 + 41. (1.67686) BD ( 2) C 3- C 4 + ( 49.78%) 0.7055* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0016 -0.0001 0.0000 0.0000 + -0.0582 -0.0011 -0.0006 0.1327 0.0014 + 0.0013 -0.9889 -0.0139 -0.0104 0.0024 + -0.0005 -0.0175 0.0044 0.0035 0.0025 + -0.0005 0.0006 0.0028 0.0001 0.0200 + 0.0024 -0.0070 0.0013 -0.0026 -0.0002 + -0.0004 + ( 50.22%) 0.7087* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0004 -0.0004 0.0000 0.0000 + -0.0667 -0.0011 0.0009 0.1259 0.0021 + 0.0013 -0.9893 -0.0133 -0.0106 -0.0007 + -0.0008 0.0056 -0.0054 0.0140 -0.0026 + 0.0021 -0.0007 0.0027 0.0001 0.0194 + 0.0035 -0.0056 -0.0039 0.0006 -0.0002 + 0.0007 + 42. (1.97922) BD ( 1) C 3- H 16 + ( 61.41%) 0.7836* C 3 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5315 0.0117 0.0036 0.0001 + -0.7187 -0.0178 0.0060 0.4349 0.0053 + -0.0025 0.1015 0.0017 -0.0007 -0.0176 + 0.0039 -0.0039 0.0008 0.0023 0.0001 + 0.0090 -0.0028 -0.0108 0.0002 -0.0049 + 0.0138 -0.0080 0.0014 -0.0048 0.0001 + 0.0109 + ( 38.59%) 0.6212* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 0.0245 -0.0138 + -0.0033 + 43. (1.97865) BD ( 1) C 4- C 5 + ( 49.42%) 0.7030* C 4 s( 36.30%)p 1.75( 63.51%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.6025 -0.0017 -0.0016 0.0001 + 0.6955 -0.0229 0.0037 -0.3765 -0.0080 + 0.0039 -0.0950 -0.0008 0.0004 0.0273 + -0.0002 -0.0068 -0.0003 0.0054 0.0009 + 0.0098 -0.0030 -0.0216 -0.0022 0.0044 + -0.0117 0.0073 -0.0023 0.0037 0.0041 + -0.0153 + ( 50.58%) 0.7112* C 5 s( 34.37%)p 1.91( 65.50%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5862 -0.0060 -0.0011 0.0001 + -0.6907 -0.0057 -0.0001 0.4120 -0.0147 + 0.0041 0.0888 -0.0023 -0.0010 -0.0156 + 0.0051 -0.0042 0.0005 0.0021 -0.0004 + 0.0150 0.0010 -0.0182 -0.0039 -0.0041 + 0.0134 -0.0068 0.0024 -0.0053 0.0019 + 0.0138 + 44. (1.97823) BD ( 1) C 4- H 17 + ( 60.65%) 0.7788* C 4 s( 27.57%)p 2.62( 72.35%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5249 0.0113 0.0022 0.0000 + 0.0168 0.0044 0.0020 0.8436 0.0168 + -0.0054 0.1060 0.0016 -0.0005 -0.0017 + -0.0006 -0.0001 -0.0005 0.0044 -0.0008 + -0.0171 0.0062 -0.0111 -0.0001 -0.0049 + -0.0006 -0.0153 -0.0047 -0.0007 -0.0006 + -0.0094 + ( 39.35%) 0.6273* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 -0.0006 -0.0284 + -0.0035 + 45. (1.97470) BD ( 1) C 5- C 6 + ( 49.80%) 0.7057* C 5 s( 34.31%)p 1.91( 65.55%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5857 0.0046 -0.0024 0.0002 + 0.0053 -0.0067 -0.0001 -0.8038 0.0027 + -0.0002 -0.0967 0.0022 -0.0007 0.0030 + 0.0014 -0.0002 -0.0003 0.0073 0.0005 + -0.0235 0.0032 -0.0175 -0.0020 0.0043 + 0.0013 0.0146 0.0049 0.0007 -0.0011 + 0.0146 + ( 50.20%) 0.7085* C 6 s( 35.30%)p 1.83( 64.55%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5941 -0.0022 -0.0036 0.0000 + 0.0480 0.0067 -0.0008 0.7958 -0.0018 + 0.0052 0.0988 0.0016 -0.0004 0.0003 + -0.0013 -0.0002 -0.0005 0.0084 0.0000 + -0.0230 0.0067 -0.0189 0.0000 -0.0051 + -0.0003 -0.0161 -0.0045 0.0004 -0.0034 + -0.0150 + 46. (1.64206) BD ( 2) C 5- C 6 + ( 48.77%) 0.6983* C 5 s( 0.01%)p99.99( 99.91%)d 3.44( 0.04%) + f 4.20( 0.05%) + 0.0000 -0.0104 -0.0003 -0.0008 -0.0001 + -0.0699 -0.0018 -0.0002 0.1112 -0.0015 + -0.0006 -0.9908 0.0016 0.0052 -0.0004 + 0.0000 0.0103 0.0007 0.0158 -0.0025 + 0.0015 -0.0010 0.0030 0.0001 0.0201 + 0.0041 -0.0060 0.0000 0.0009 0.0000 + -0.0003 + ( 51.23%) 0.7158* C 6 s( 0.02%)p99.99( 99.90%)d 1.26( 0.03%) + f 2.47( 0.05%) + 0.0000 0.0142 0.0016 -0.0009 0.0000 + -0.0398 -0.0019 0.0008 0.1150 -0.0009 + 0.0002 -0.9920 -0.0078 -0.0035 -0.0017 + 0.0007 0.0053 -0.0018 -0.0139 0.0047 + -0.0011 0.0007 -0.0015 0.0023 0.0215 + 0.0017 -0.0064 -0.0003 -0.0017 -0.0001 + -0.0008 + 47. (1.97948) BD ( 1) C 5- C 11 + ( 50.23%) 0.7087* C 5 s( 31.15%)p 2.21( 68.74%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5581 0.0002 0.0037 -0.0003 + 0.7188 0.0128 -0.0082 0.4127 -0.0029 + -0.0006 -0.0103 -0.0001 -0.0006 0.0158 + -0.0041 -0.0024 -0.0011 -0.0008 0.0001 + 0.0108 -0.0012 -0.0142 -0.0018 0.0009 + -0.0148 -0.0085 -0.0016 -0.0002 -0.0007 + 0.0140 + ( 49.77%) 0.7055* C 11 s( 28.17%)p 2.55( 71.71%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5307 -0.0076 0.0020 -0.0001 + -0.7191 -0.0145 -0.0046 -0.4453 0.0046 + 0.0030 0.0376 0.0019 0.0015 -0.0236 + 0.0006 -0.0013 0.0002 -0.0011 -0.0003 + 0.0103 0.0018 -0.0180 -0.0022 -0.0030 + 0.0027 0.0092 -0.0012 -0.0010 -0.0017 + -0.0093 + 48. (1.96999) BD ( 1) C 6- C 7 + ( 50.33%) 0.7094* C 6 s( 34.95%)p 1.86( 64.92%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.5911 -0.0120 0.0000 0.0000 + -0.7004 -0.0005 -0.0032 -0.3980 -0.0123 + -0.0032 -0.0096 -0.0023 -0.0011 0.0128 + -0.0079 -0.0016 -0.0013 0.0002 -0.0001 + 0.0136 -0.0025 -0.0185 -0.0004 0.0004 + 0.0146 0.0079 -0.0006 -0.0019 0.0000 + -0.0148 + ( 49.67%) 0.7048* C 7 s( 35.75%)p 1.79( 64.03%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5979 -0.0041 -0.0011 0.0000 + 0.7124 0.0156 -0.0012 0.3635 -0.0090 + -0.0023 0.0199 -0.0031 -0.0010 0.0301 + -0.0013 0.0024 0.0002 0.0025 0.0006 + 0.0117 -0.0032 -0.0237 -0.0004 -0.0013 + -0.0135 -0.0082 -0.0005 0.0004 0.0051 + 0.0152 + 49. (1.97452) BD ( 1) C 6- C 8 + ( 50.52%) 0.7108* C 6 s( 29.57%)p 2.38( 70.28%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5436 0.0100 0.0047 -0.0001 + 0.7098 -0.0178 -0.0102 -0.4398 0.0037 + 0.0057 -0.0716 0.0038 -0.0010 -0.0218 + 0.0046 -0.0016 0.0006 0.0004 -0.0008 + 0.0108 -0.0021 -0.0181 -0.0004 0.0030 + -0.0149 0.0094 -0.0008 0.0031 -0.0020 + -0.0143 + ( 49.48%) 0.7034* C 8 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.5284 0.0059 -0.0033 -0.0002 + -0.7255 -0.0011 -0.0017 0.4376 -0.0122 + 0.0032 0.0417 -0.0017 -0.0010 -0.0205 + -0.0039 -0.0031 -0.0018 -0.0002 -0.0022 + 0.0111 0.0014 -0.0153 -0.0064 0.0027 + 0.0032 -0.0058 0.0019 -0.0034 0.0001 + 0.0068 + 50. (1.97668) BD ( 1) C 7- H 18 + ( 61.76%) 0.7859* C 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5306 0.0108 0.0065 0.0000 + -0.0144 0.0031 -0.0031 -0.8376 0.0145 + 0.0085 -0.1238 -0.0018 0.0018 -0.0011 + -0.0016 0.0006 0.0000 0.0050 -0.0020 + -0.0162 0.0073 -0.0133 -0.0007 0.0058 + 0.0005 0.0153 0.0058 0.0001 0.0010 + 0.0102 + ( 38.24%) 0.6184* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0025 0.0009 0.0002 0.0281 + 0.0062 + 51. (1.98111) BD ( 1) C 8- C 9 + ( 50.47%) 0.7104* C 8 s( 28.83%)p 2.46( 71.07%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.5370 0.0031 -0.0003 -0.0001 + 0.6534 0.0031 0.0024 0.4598 -0.0209 + -0.0022 -0.2681 -0.0018 -0.0053 0.0197 + 0.0035 -0.0111 -0.0021 -0.0074 -0.0008 + 0.0050 -0.0024 -0.0121 -0.0057 0.0056 + -0.0002 -0.0058 0.0000 -0.0055 -0.0007 + 0.0075 + ( 49.53%) 0.7038* C 9 s( 26.13%)p 2.82( 73.66%)d 0.01( 0.19%) + f 0.00( 0.03%) + 0.0000 0.5112 0.0009 0.0039 -0.0003 + -0.6646 0.0011 -0.0081 -0.4741 -0.0137 + 0.0024 0.2641 -0.0032 -0.0034 0.0300 + -0.0012 -0.0224 0.0026 -0.0099 0.0014 + 0.0111 -0.0006 -0.0156 0.0001 -0.0085 + -0.0011 0.0071 -0.0003 0.0046 0.0023 + -0.0102 + 52. (1.98690) BD ( 1) C 8- O 12 + ( 34.41%) 0.5866* C 8 s( 22.05%)p 3.53( 77.85%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4695 -0.0088 0.0028 0.0001 + -0.1100 -0.0041 0.0026 -0.6987 0.0091 + -0.0014 -0.5266 -0.0297 0.0006 0.0033 + -0.0052 0.0028 -0.0021 0.0164 -0.0168 + -0.0160 0.0015 -0.0038 -0.0051 0.0044 + 0.0027 -0.0032 0.0007 -0.0034 -0.0002 + 0.0062 + ( 65.59%) 0.8099* O 12 s( 27.90%)p 2.57( 71.78%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5281 0.0080 0.0002 -0.0003 + 0.1162 -0.0019 -0.0023 0.6801 -0.0141 + -0.0038 0.4914 -0.0045 -0.0093 0.0117 + 0.0008 0.0161 -0.0004 0.0453 0.0014 + -0.0206 0.0005 0.0177 -0.0002 -0.0023 + 0.0020 0.0010 -0.0057 0.0014 -0.0012 + -0.0049 + 53. (1.98333) BD ( 1) C 8- O 15 + ( 34.21%) 0.5849* C 8 s( 21.11%)p 3.73( 78.79%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4594 -0.0030 0.0048 0.0002 + 0.1830 0.0124 0.0015 -0.3271 0.0168 + -0.0058 0.8040 0.0238 0.0008 -0.0021 + 0.0043 0.0062 -0.0063 -0.0177 0.0029 + -0.0064 -0.0074 0.0149 -0.0131 0.0018 + 0.0015 -0.0049 0.0010 -0.0032 0.0001 + 0.0068 + ( 65.79%) 0.8111* O 15 s( 26.60%)p 2.75( 73.08%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5157 0.0082 0.0002 -0.0004 + -0.2118 0.0014 0.0034 0.3292 -0.0084 + 0.0015 -0.7598 0.0113 0.0093 -0.0027 + -0.0009 0.0287 0.0000 -0.0148 -0.0006 + 0.0006 0.0012 0.0458 0.0008 -0.0024 + -0.0041 0.0054 0.0035 0.0011 0.0013 + -0.0011 + 54. (1.98223) BD ( 1) C 9- C 10 + ( 50.37%) 0.7097* C 9 s( 27.94%)p 2.57( 71.93%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5283 -0.0145 -0.0007 0.0002 + 0.0907 0.0164 -0.0088 0.7020 0.0073 + 0.0009 0.4667 0.0013 -0.0018 -0.0017 + -0.0026 -0.0054 0.0035 0.0289 -0.0005 + -0.0164 -0.0027 0.0009 0.0006 -0.0087 + -0.0036 0.0056 -0.0053 0.0028 -0.0019 + -0.0085 + ( 49.63%) 0.7045* C 10 s( 27.34%)p 2.65( 72.54%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5228 -0.0089 0.0001 -0.0001 + -0.0473 0.0180 0.0087 -0.7018 -0.0072 + 0.0033 -0.4798 -0.0064 -0.0010 0.0066 + 0.0021 0.0052 0.0021 0.0260 0.0005 + -0.0149 0.0025 -0.0031 -0.0016 0.0091 + -0.0007 -0.0056 0.0046 -0.0026 0.0011 + 0.0086 + 55. (1.97946) BD ( 1) C 9- H 19 + ( 60.84%) 0.7800* C 9 s( 23.18%)p 3.31( 76.72%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.4815 0.0017 -0.0013 0.0001 + 0.7297 -0.0065 -0.0076 -0.4826 0.0100 + 0.0010 0.0393 -0.0049 -0.0049 -0.0211 + 0.0044 0.0055 -0.0018 -0.0064 -0.0018 + 0.0055 0.0027 -0.0154 0.0008 -0.0054 + -0.0042 0.0065 -0.0016 0.0035 -0.0001 + -0.0072 + ( 39.16%) 0.6258* H 19 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0016 -0.0001 -0.0258 0.0182 + -0.0014 + 56. (1.97583) BD ( 1) C 9- H 20 + ( 60.54%) 0.7781* C 9 s( 22.66%)p 3.41( 77.23%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4759 0.0086 -0.0015 -0.0001 + -0.1245 0.0094 -0.0068 0.2180 -0.0068 + 0.0000 -0.8421 0.0003 -0.0029 -0.0016 + 0.0008 0.0158 -0.0026 -0.0132 0.0001 + -0.0006 0.0004 0.0221 -0.0048 -0.0073 + -0.0021 0.0054 -0.0015 0.0011 -0.0006 + -0.0074 + ( 39.46%) 0.6282* H 20 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0023 -0.0001 0.0039 -0.0062 + 0.0309 + 57. (1.98600) BD ( 1) C 10- C 11 + ( 49.34%) 0.7024* C 10 s( 27.44%)p 2.64( 72.44%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5236 -0.0124 0.0007 -0.0001 + -0.6866 -0.0004 0.0068 0.4950 0.0211 + 0.0030 -0.0859 0.0038 0.0013 -0.0226 + 0.0017 0.0090 0.0028 -0.0014 0.0016 + 0.0121 0.0017 -0.0176 -0.0017 0.0070 + -0.0041 -0.0071 -0.0002 -0.0016 0.0018 + 0.0097 + ( 50.66%) 0.7118* C 11 s( 28.23%)p 2.54( 71.66%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5311 -0.0141 -0.0017 0.0001 + 0.6921 0.0125 -0.0035 -0.4760 0.0097 + 0.0049 0.1035 0.0042 0.0035 0.0239 + -0.0004 0.0045 0.0000 -0.0026 0.0008 + 0.0028 0.0036 -0.0169 -0.0017 -0.0039 + -0.0033 0.0103 0.0000 -0.0017 -0.0001 + -0.0102 + 58. (1.98071) BD ( 1) C 10- H 21 + ( 60.48%) 0.7777* C 10 s( 22.52%)p 3.44( 77.38%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4745 0.0053 -0.0020 0.0003 + 0.7183 -0.0102 0.0060 0.4564 -0.0089 + 0.0018 -0.2220 0.0078 0.0020 0.0202 + -0.0015 -0.0138 -0.0024 -0.0094 -0.0015 + 0.0075 -0.0021 -0.0089 0.0016 0.0065 + 0.0007 -0.0066 0.0003 -0.0015 0.0005 + 0.0076 + ( 39.52%) 0.6286* H 21 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0014 -0.0002 -0.0259 -0.0161 + 0.0067 + 59. (1.98037) BD ( 1) C 10- H 22 + ( 60.84%) 0.7800* C 10 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4757 0.0135 0.0013 -0.0002 + 0.0917 0.0047 0.0067 -0.2289 0.0024 + 0.0049 0.8436 -0.0051 0.0014 -0.0005 + -0.0003 0.0004 -0.0031 -0.0148 -0.0006 + -0.0031 -0.0012 0.0244 -0.0009 0.0070 + -0.0021 -0.0051 0.0011 -0.0026 0.0006 + 0.0070 + ( 39.16%) 0.6258* H 22 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0028 -0.0001 -0.0043 0.0089 + -0.0295 + 60. (1.97608) BD ( 1) C 11- H 23 + ( 60.82%) 0.7799* C 11 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4717 0.0062 -0.0003 0.0000 + -0.0148 0.0048 -0.0036 0.6368 -0.0083 + 0.0045 0.6088 -0.0083 0.0002 0.0017 + 0.0006 -0.0028 -0.0005 0.0244 -0.0007 + -0.0090 -0.0036 0.0082 0.0014 -0.0057 + 0.0008 0.0079 -0.0021 -0.0005 -0.0009 + -0.0061 + ( 39.18%) 0.6259* H 23 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0018 -0.0001 0.0006 -0.0229 + -0.0211 + 61. (1.96839) BD ( 1) C 11- H 24 + ( 60.56%) 0.7782* C 11 s( 21.31%)p 3.69( 78.59%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4614 0.0140 -0.0001 0.0000 + 0.0454 0.0022 -0.0018 0.4096 0.0029 + 0.0037 -0.7848 0.0068 0.0005 0.0000 + 0.0006 0.0001 0.0006 -0.0181 0.0018 + -0.0016 -0.0031 0.0228 0.0016 -0.0017 + 0.0008 0.0090 -0.0009 -0.0011 -0.0007 + -0.0065 + ( 39.44%) 0.6280* H 24 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0033 0.0000 -0.0010 -0.0151 + 0.0273 + 62. (1.98437) BD ( 1) O 12- C 13 + ( 65.53%) 0.8095* O 12 s( 26.31%)p 2.79( 73.34%)d 0.01( 0.34%) + f 0.00( 0.01%) + 0.0000 0.5128 -0.0107 0.0033 0.0000 + 0.2413 0.0007 -0.0035 -0.7211 0.0245 + 0.0015 0.3929 0.0126 -0.0089 -0.0218 + -0.0004 0.0239 -0.0009 -0.0422 -0.0012 + -0.0216 0.0011 0.0107 -0.0012 -0.0023 + 0.0014 0.0013 -0.0042 -0.0033 -0.0043 + 0.0047 + ( 34.47%) 0.5871* C 13 s( 22.13%)p 3.51( 77.74%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 0.4693 -0.0328 0.0018 -0.0006 + -0.2291 0.0164 0.0020 0.7165 -0.0174 + -0.0082 -0.4568 0.0474 -0.0015 -0.0121 + 0.0041 0.0016 -0.0066 -0.0032 0.0195 + -0.0235 0.0006 -0.0045 0.0013 0.0049 + -0.0026 0.0019 0.0005 0.0002 0.0062 + -0.0052 + 63. (1.99405) BD ( 1) C 13- C 14 + ( 50.08%) 0.7077* C 13 s( 27.31%)p 2.66( 72.54%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5226 -0.0014 0.0008 0.0004 + -0.1186 -0.0010 -0.0021 0.1495 0.0170 + -0.0037 0.8298 -0.0082 -0.0030 -0.0028 + -0.0009 -0.0100 -0.0002 0.0164 -0.0003 + -0.0055 -0.0029 0.0298 -0.0001 0.0091 + -0.0036 0.0073 -0.0007 -0.0016 0.0065 + -0.0046 + ( 49.92%) 0.7065* C 14 s( 27.18%)p 2.67( 72.67%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5213 -0.0017 0.0009 0.0002 + 0.1199 -0.0012 0.0029 -0.2971 0.0193 + -0.0014 -0.7897 -0.0025 0.0037 -0.0035 + 0.0001 -0.0093 -0.0004 0.0124 -0.0013 + -0.0045 -0.0027 0.0321 0.0004 -0.0098 + 0.0049 -0.0059 0.0037 -0.0014 -0.0048 + -0.0046 + 64. (1.98482) BD ( 1) C 13- H 25 + ( 59.92%) 0.7741* C 13 s( 25.24%)p 2.96( 74.65%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5023 0.0058 -0.0033 -0.0003 + -0.4926 -0.0113 -0.0032 -0.6570 -0.0134 + -0.0074 -0.2680 -0.0018 -0.0034 0.0256 + -0.0002 0.0048 -0.0038 0.0094 -0.0025 + -0.0025 0.0018 -0.0132 -0.0010 0.0068 + -0.0018 0.0030 0.0022 -0.0024 0.0075 + -0.0030 + ( 40.08%) 0.6331* H 25 s( 99.89%)p 0.00( 0.11%) + 0.9994 -0.0021 -0.0001 0.0179 0.0256 + 0.0111 + 65. (1.99053) BD ( 1) C 13- H 26 + ( 59.10%) 0.7687* C 13 s( 25.30%)p 2.95( 74.58%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5028 0.0143 0.0015 0.0001 + 0.8300 0.0113 -0.0006 -0.1697 0.0036 + -0.0025 -0.1672 0.0019 -0.0027 -0.0088 + 0.0007 -0.0034 0.0041 0.0058 0.0017 + 0.0262 -0.0004 -0.0148 0.0004 0.0065 + -0.0032 0.0029 0.0007 0.0017 0.0060 + -0.0046 + ( 40.90%) 0.6396* H 26 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0046 -0.0001 -0.0303 0.0072 + 0.0066 + 66. (1.98512) BD ( 1) C 14- O 15 + ( 34.58%) 0.5880* C 14 s( 22.23%)p 3.49( 77.64%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 0.4703 -0.0339 0.0014 -0.0004 + 0.1963 -0.0178 -0.0011 0.8571 -0.0398 + -0.0054 0.0172 -0.0310 0.0065 0.0084 + -0.0070 -0.0034 -0.0025 -0.0129 -0.0079 + -0.0214 0.0094 0.0003 0.0157 -0.0033 + 0.0030 -0.0033 0.0043 -0.0008 -0.0052 + -0.0050 + ( 65.42%) 0.8089* O 15 s( 26.47%)p 2.76( 73.17%)d 0.01( 0.35%) + f 0.00( 0.01%) + 0.0000 0.5144 -0.0111 0.0030 0.0000 + -0.2076 -0.0046 0.0035 -0.8281 0.0120 + 0.0060 0.0463 -0.0225 0.0063 0.0299 + 0.0000 0.0088 -0.0013 0.0166 0.0000 + -0.0415 0.0006 -0.0223 -0.0018 -0.0016 + 0.0002 0.0032 -0.0024 -0.0008 0.0048 + 0.0060 + 67. (1.98343) BD ( 1) C 14- H 27 + ( 60.02%) 0.7748* C 14 s( 25.19%)p 2.97( 74.70%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.5018 0.0057 -0.0041 -0.0002 + 0.5171 0.0125 0.0047 -0.4047 -0.0115 + -0.0054 0.5615 0.0097 0.0080 -0.0190 + -0.0018 0.0176 -0.0036 -0.0145 0.0011 + 0.0066 0.0006 -0.0007 -0.0028 -0.0040 + 0.0049 -0.0060 0.0025 -0.0039 -0.0047 + -0.0041 + ( 39.98%) 0.6323* H 27 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0019 -0.0001 -0.0190 0.0153 + -0.0224 + 68. (1.98975) BD ( 1) C 14- H 28 + ( 59.18%) 0.7693* C 14 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.5037 0.0155 0.0023 0.0001 + -0.8233 -0.0102 0.0041 -0.0920 0.0023 + -0.0006 0.2418 -0.0052 0.0023 0.0080 + 0.0017 -0.0077 0.0043 -0.0033 -0.0007 + 0.0282 0.0005 -0.0102 0.0017 -0.0046 + 0.0027 -0.0048 0.0039 0.0002 -0.0060 + -0.0048 + ( 40.82%) 0.6389* H 28 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0049 -0.0001 0.0299 0.0036 + -0.0101 + ---------------- non-Lewis ---------------------------------------------------- + 69. (0.03147) BD*( 1)Br 1- C 2 + ( 48.41%) 0.6958*Br 1 s( 13.88%)p 6.19( 85.88%)d 0.02( 0.22%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3714 -0.0298 + 0.0000 0.0000 0.0000 -0.8090 -0.0399 + -0.0033 0.0000 0.0000 -0.4493 -0.0225 + -0.0016 0.0000 0.0000 -0.0194 -0.0011 + 0.0000 0.0000 -0.0346 -0.0033 -0.0016 + 0.0000 -0.0017 0.0000 -0.0001 0.0000 + -0.0005 0.0003 0.0000 0.0000 -0.0212 + 0.0022 -0.0010 0.0000 0.0220 -0.0030 + 0.0009 0.0004 0.0066 0.0037 -0.0003 + -0.0004 -0.0004 -0.0096 + ( 51.59%) -0.7183* C 2 s( 22.60%)p 3.41( 76.97%)d 0.02( 0.34%) + f 0.00( 0.08%) + 0.0000 -0.4748 -0.0204 -0.0111 -0.0001 + 0.7663 0.0191 -0.0271 0.4250 0.0135 + -0.0143 0.0195 0.0008 -0.0007 -0.0377 + -0.0024 -0.0007 -0.0006 -0.0035 0.0018 + -0.0241 -0.0018 0.0364 -0.0089 -0.0012 + -0.0196 -0.0109 -0.0010 0.0019 0.0012 + 0.0183 + 70. (0.02754) BD*( 1) C 2- C 3 + ( 49.79%) 0.7056* C 2 s( 38.33%)p 1.61( 61.53%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6190 -0.0092 -0.0046 -0.0002 + -0.0485 0.0152 -0.0014 0.7743 -0.0159 + 0.0071 0.1134 -0.0031 0.0011 0.0063 + 0.0021 0.0003 0.0000 0.0066 0.0023 + -0.0201 0.0108 -0.0173 -0.0024 -0.0056 + 0.0006 -0.0151 -0.0061 -0.0010 0.0023 + -0.0146 + ( 50.21%) -0.7086* C 3 s( 35.46%)p 1.81( 64.32%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5955 -0.0048 -0.0041 -0.0001 + -0.0545 0.0268 -0.0038 -0.7930 0.0133 + 0.0011 -0.1023 0.0003 0.0004 -0.0088 + -0.0057 -0.0017 -0.0010 0.0101 0.0004 + -0.0304 0.0020 -0.0218 -0.0010 0.0053 + -0.0005 0.0149 0.0058 0.0000 0.0030 + 0.0160 + 71. (0.02633) BD*( 1) C 2- C 7 + ( 49.94%) 0.7067* C 2 s( 38.85%)p 1.57( 61.02%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6232 -0.0081 -0.0037 -0.0001 + 0.6348 -0.0072 0.0019 -0.4433 0.0219 + -0.0018 -0.1003 0.0036 -0.0003 -0.0145 + 0.0106 -0.0044 -0.0020 0.0035 0.0008 + 0.0114 -0.0039 -0.0178 -0.0026 0.0047 + -0.0122 0.0080 -0.0015 0.0049 -0.0027 + -0.0143 + ( 50.06%) -0.7075* C 7 s( 35.90%)p 1.78( 63.86%)d 0.00( 0.18%) + f 0.00( 0.06%) + 0.0000 0.5991 -0.0109 -0.0055 -0.0001 + -0.6979 -0.0198 -0.0049 0.3784 -0.0180 + -0.0034 0.0874 -0.0006 -0.0002 -0.0324 + 0.0005 -0.0074 0.0001 0.0073 0.0014 + 0.0041 -0.0068 -0.0235 -0.0011 -0.0046 + 0.0129 -0.0087 0.0023 -0.0046 -0.0023 + 0.0173 + 72. (0.37049) BD*( 2) C 2- C 7 + ( 46.38%) 0.6811* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0017 -0.0005 0.0010 -0.0001 + -0.0550 -0.0008 -0.0011 0.1425 0.0012 + 0.0022 -0.9877 -0.0007 -0.0156 0.0007 + -0.0017 -0.0014 -0.0129 0.0070 -0.0019 + 0.0005 0.0008 0.0019 0.0008 0.0230 + 0.0029 -0.0079 -0.0011 -0.0019 -0.0002 + 0.0001 + ( 53.62%) -0.7322* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0014 -0.0018 0.0008 0.0000 + -0.0458 0.0013 -0.0005 0.1459 -0.0028 + 0.0027 -0.9877 -0.0058 -0.0083 -0.0008 + 0.0016 0.0045 -0.0071 -0.0165 0.0032 + -0.0015 0.0004 -0.0053 0.0013 0.0203 + 0.0028 -0.0067 -0.0038 -0.0006 -0.0001 + 0.0005 + 73. (0.01406) BD*( 1) C 3- C 4 + ( 49.72%) 0.7051* C 3 s( 36.12%)p 1.76( 63.68%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6009 0.0109 -0.0005 0.0001 + -0.6889 0.0032 0.0049 -0.4012 0.0321 + -0.0027 -0.0143 0.0040 -0.0008 -0.0205 + 0.0030 0.0014 0.0008 -0.0009 -0.0004 + -0.0241 -0.0020 0.0235 0.0022 0.0001 + 0.0141 0.0068 0.0002 -0.0015 0.0017 + -0.0153 + ( 50.28%) -0.7091* C 4 s( 35.99%)p 1.77( 63.83%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.5998 0.0120 0.0006 0.0001 + 0.7130 -0.0278 -0.0012 0.3592 0.0130 + -0.0034 -0.0022 0.0030 -0.0005 0.0270 + 0.0001 -0.0010 -0.0002 -0.0021 -0.0012 + -0.0068 0.0054 0.0208 0.0022 -0.0003 + -0.0134 -0.0075 -0.0008 0.0001 0.0050 + 0.0152 + 74. (0.31804) BD*( 2) C 3- C 4 + ( 50.22%) 0.7087* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0016 -0.0001 0.0000 0.0000 + -0.0582 -0.0011 -0.0006 0.1327 0.0014 + 0.0013 -0.9889 -0.0139 -0.0104 0.0024 + -0.0005 -0.0175 0.0044 0.0035 0.0025 + -0.0005 0.0006 0.0028 0.0001 0.0200 + 0.0024 -0.0070 0.0013 -0.0026 -0.0002 + -0.0004 + ( 49.78%) -0.7055* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0004 -0.0004 0.0000 0.0000 + -0.0667 -0.0011 0.0009 0.1259 0.0021 + 0.0013 -0.9893 -0.0133 -0.0106 -0.0007 + -0.0008 0.0056 -0.0054 0.0140 -0.0026 + 0.0021 -0.0007 0.0027 0.0001 0.0194 + 0.0035 -0.0056 -0.0039 0.0006 -0.0002 + 0.0007 + 75. (0.01349) BD*( 1) C 3- H 16 + ( 38.59%) 0.6212* C 3 s( 28.26%)p 2.53( 71.64%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5315 -0.0117 -0.0036 -0.0001 + 0.7187 0.0178 -0.0060 -0.4349 -0.0053 + 0.0025 -0.1015 -0.0017 0.0007 0.0176 + -0.0039 0.0039 -0.0008 -0.0023 -0.0001 + -0.0090 0.0028 0.0108 -0.0002 0.0049 + -0.0138 0.0080 -0.0014 0.0048 -0.0001 + -0.0109 + ( 61.41%) -0.7836* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 -0.0245 0.0138 + 0.0033 + 76. (0.01863) BD*( 1) C 4- C 5 + ( 50.58%) 0.7112* C 4 s( 36.30%)p 1.75( 63.51%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.6025 -0.0017 -0.0016 0.0001 + 0.6955 -0.0229 0.0037 -0.3765 -0.0080 + 0.0039 -0.0950 -0.0008 0.0004 0.0273 + -0.0002 -0.0068 -0.0003 0.0054 0.0009 + 0.0098 -0.0030 -0.0216 -0.0022 0.0044 + -0.0117 0.0073 -0.0023 0.0037 0.0041 + -0.0153 + ( 49.42%) -0.7030* C 5 s( 34.37%)p 1.91( 65.50%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5862 -0.0060 -0.0011 0.0001 + -0.6907 -0.0057 -0.0001 0.4120 -0.0147 + 0.0041 0.0888 -0.0023 -0.0010 -0.0156 + 0.0051 -0.0042 0.0005 0.0021 -0.0004 + 0.0150 0.0010 -0.0182 -0.0039 -0.0041 + 0.0134 -0.0068 0.0024 -0.0053 0.0019 + 0.0138 + 77. (0.01363) BD*( 1) C 4- H 17 + ( 39.35%) 0.6273* C 4 s( 27.57%)p 2.62( 72.35%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5249 -0.0113 -0.0022 0.0000 + -0.0168 -0.0044 -0.0020 -0.8436 -0.0168 + 0.0054 -0.1060 -0.0016 0.0005 0.0017 + 0.0006 0.0001 0.0005 -0.0044 0.0008 + 0.0171 -0.0062 0.0111 0.0001 0.0049 + 0.0006 0.0153 0.0047 0.0007 0.0006 + 0.0094 + ( 60.65%) -0.7788* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 0.0006 0.0284 + 0.0035 + 78. (0.02918) BD*( 1) C 5- C 6 + ( 50.20%) 0.7085* C 5 s( 34.31%)p 1.91( 65.55%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.5857 -0.0046 0.0024 -0.0002 + -0.0053 0.0067 0.0001 0.8038 -0.0027 + 0.0002 0.0967 -0.0022 0.0007 -0.0030 + -0.0014 0.0002 0.0003 -0.0073 -0.0005 + 0.0235 -0.0032 0.0175 0.0020 -0.0043 + -0.0013 -0.0146 -0.0049 -0.0007 0.0011 + -0.0146 + ( 49.80%) -0.7057* C 6 s( 35.30%)p 1.83( 64.55%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 -0.5941 0.0022 0.0036 0.0000 + -0.0480 -0.0067 0.0008 -0.7958 0.0018 + -0.0052 -0.0988 -0.0016 0.0004 -0.0003 + 0.0013 0.0002 0.0005 -0.0084 0.0000 + 0.0230 -0.0067 0.0189 0.0000 0.0051 + 0.0003 0.0161 0.0045 -0.0004 0.0034 + 0.0150 + 79. (0.34375) BD*( 2) C 5- C 6 + ( 51.23%) 0.7158* C 5 s( 0.01%)p99.99( 99.91%)d 3.44( 0.04%) + f 4.20( 0.05%) + 0.0000 0.0104 0.0003 0.0008 0.0001 + 0.0699 0.0018 0.0002 -0.1112 0.0015 + 0.0006 0.9908 -0.0016 -0.0052 0.0004 + 0.0000 -0.0103 -0.0007 -0.0158 0.0025 + -0.0015 0.0010 -0.0030 -0.0001 -0.0201 + -0.0041 0.0060 0.0000 -0.0009 0.0000 + 0.0003 + ( 48.77%) -0.6983* C 6 s( 0.02%)p99.99( 99.90%)d 1.26( 0.03%) + f 2.47( 0.05%) + 0.0000 -0.0142 -0.0016 0.0009 0.0000 + 0.0398 0.0019 -0.0008 -0.1150 0.0009 + -0.0002 0.9920 0.0078 0.0035 0.0017 + -0.0007 -0.0053 0.0018 0.0139 -0.0047 + 0.0011 -0.0007 0.0015 -0.0023 -0.0215 + -0.0017 0.0064 0.0003 0.0017 0.0001 + 0.0008 + 80. (0.02021) BD*( 1) C 5- C 11 + ( 49.77%) 0.7055* C 5 s( 31.15%)p 2.21( 68.74%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5581 0.0002 0.0037 -0.0003 + 0.7188 0.0128 -0.0082 0.4127 -0.0029 + -0.0006 -0.0103 -0.0001 -0.0006 0.0158 + -0.0041 -0.0024 -0.0011 -0.0008 0.0001 + 0.0108 -0.0012 -0.0142 -0.0018 0.0009 + -0.0148 -0.0085 -0.0016 -0.0002 -0.0007 + 0.0140 + ( 50.23%) -0.7087* C 11 s( 28.17%)p 2.55( 71.71%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5307 -0.0076 0.0020 -0.0001 + -0.7191 -0.0145 -0.0046 -0.4453 0.0046 + 0.0030 0.0376 0.0019 0.0015 -0.0236 + 0.0006 -0.0013 0.0002 -0.0011 -0.0003 + 0.0103 0.0018 -0.0180 -0.0022 -0.0030 + 0.0027 0.0092 -0.0012 -0.0010 -0.0017 + -0.0093 + 81. (0.02078) BD*( 1) C 6- C 7 + ( 49.67%) 0.7048* C 6 s( 34.95%)p 1.86( 64.92%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 -0.5911 0.0120 0.0000 0.0000 + 0.7004 0.0005 0.0032 0.3980 0.0123 + 0.0032 0.0096 0.0023 0.0011 -0.0128 + 0.0079 0.0016 0.0013 -0.0002 0.0001 + -0.0136 0.0025 0.0185 0.0004 -0.0004 + -0.0146 -0.0079 0.0006 0.0019 0.0000 + 0.0148 + ( 50.33%) -0.7094* C 7 s( 35.75%)p 1.79( 64.03%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.5979 0.0041 0.0011 0.0000 + -0.7124 -0.0156 0.0012 -0.3635 0.0090 + 0.0023 -0.0199 0.0031 0.0010 -0.0301 + 0.0013 -0.0024 -0.0002 -0.0025 -0.0006 + -0.0117 0.0032 0.0237 0.0004 0.0013 + 0.0135 0.0082 0.0005 -0.0004 -0.0051 + -0.0152 + 82. (0.05789) BD*( 1) C 6- C 8 + ( 49.48%) 0.7034* C 6 s( 29.57%)p 2.38( 70.28%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5436 0.0100 0.0047 -0.0001 + 0.7098 -0.0178 -0.0102 -0.4398 0.0037 + 0.0057 -0.0716 0.0038 -0.0010 -0.0218 + 0.0046 -0.0016 0.0006 0.0004 -0.0008 + 0.0108 -0.0021 -0.0181 -0.0004 0.0030 + -0.0149 0.0094 -0.0008 0.0031 -0.0020 + -0.0143 + ( 50.52%) -0.7108* C 8 s( 27.93%)p 2.58( 71.97%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.5284 0.0059 -0.0033 -0.0002 + -0.7255 -0.0011 -0.0017 0.4376 -0.0122 + 0.0032 0.0417 -0.0017 -0.0010 -0.0205 + -0.0039 -0.0031 -0.0018 -0.0002 -0.0022 + 0.0111 0.0014 -0.0153 -0.0064 0.0027 + 0.0032 -0.0058 0.0019 -0.0034 0.0001 + 0.0068 + 83. (0.01546) BD*( 1) C 7- H 18 + ( 38.24%) 0.6184* C 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5306 -0.0108 -0.0065 0.0000 + 0.0144 -0.0031 0.0031 0.8376 -0.0145 + -0.0085 0.1238 0.0018 -0.0018 0.0011 + 0.0016 -0.0006 0.0000 -0.0050 0.0020 + 0.0162 -0.0073 0.0133 0.0007 -0.0058 + -0.0005 -0.0153 -0.0058 -0.0001 -0.0010 + -0.0102 + ( 61.76%) -0.7859* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0025 -0.0009 -0.0002 -0.0281 + -0.0062 + 84. (0.04250) BD*( 1) C 8- C 9 + ( 49.53%) 0.7038* C 8 s( 28.83%)p 2.46( 71.07%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 0.5370 0.0031 -0.0003 -0.0001 + 0.6534 0.0031 0.0024 0.4598 -0.0209 + -0.0022 -0.2681 -0.0018 -0.0053 0.0197 + 0.0035 -0.0111 -0.0021 -0.0074 -0.0008 + 0.0050 -0.0024 -0.0121 -0.0057 0.0056 + -0.0002 -0.0058 0.0000 -0.0055 -0.0007 + 0.0075 + ( 50.47%) -0.7104* C 9 s( 26.13%)p 2.82( 73.66%)d 0.01( 0.19%) + f 0.00( 0.03%) + 0.0000 0.5112 0.0009 0.0039 -0.0003 + -0.6646 0.0011 -0.0081 -0.4741 -0.0137 + 0.0024 0.2641 -0.0032 -0.0034 0.0300 + -0.0012 -0.0224 0.0026 -0.0099 0.0014 + 0.0111 -0.0006 -0.0156 0.0001 -0.0085 + -0.0011 0.0071 -0.0003 0.0046 0.0023 + -0.0102 + 85. (0.05474) BD*( 1) C 8- O 12 + ( 65.59%) 0.8099* C 8 s( 22.05%)p 3.53( 77.85%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4695 -0.0088 0.0028 0.0001 + -0.1100 -0.0041 0.0026 -0.6987 0.0091 + -0.0014 -0.5266 -0.0297 0.0006 0.0033 + -0.0052 0.0028 -0.0021 0.0164 -0.0168 + -0.0160 0.0015 -0.0038 -0.0051 0.0044 + 0.0027 -0.0032 0.0007 -0.0034 -0.0002 + 0.0062 + ( 34.41%) -0.5866* O 12 s( 27.90%)p 2.57( 71.78%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5281 0.0080 0.0002 -0.0003 + 0.1162 -0.0019 -0.0023 0.6801 -0.0141 + -0.0038 0.4914 -0.0045 -0.0093 0.0117 + 0.0008 0.0161 -0.0004 0.0453 0.0014 + -0.0206 0.0005 0.0177 -0.0002 -0.0023 + 0.0020 0.0010 -0.0057 0.0014 -0.0012 + -0.0049 + 86. (0.06635) BD*( 1) C 8- O 15 + ( 65.79%) 0.8111* C 8 s( 21.11%)p 3.73( 78.79%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4594 -0.0030 0.0048 0.0002 + 0.1830 0.0124 0.0015 -0.3271 0.0168 + -0.0058 0.8040 0.0238 0.0008 -0.0021 + 0.0043 0.0062 -0.0063 -0.0177 0.0029 + -0.0064 -0.0074 0.0149 -0.0131 0.0018 + 0.0015 -0.0049 0.0010 -0.0032 0.0001 + 0.0068 + ( 34.21%) -0.5849* O 15 s( 26.60%)p 2.75( 73.08%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5157 0.0082 0.0002 -0.0004 + -0.2118 0.0014 0.0034 0.3292 -0.0084 + 0.0015 -0.7598 0.0113 0.0093 -0.0027 + -0.0009 0.0287 0.0000 -0.0148 -0.0006 + 0.0006 0.0012 0.0458 0.0008 -0.0024 + -0.0041 0.0054 0.0035 0.0011 0.0013 + -0.0011 + 87. (0.01183) BD*( 1) C 9- C 10 + ( 49.63%) 0.7045* C 9 s( 27.94%)p 2.57( 71.93%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5283 -0.0145 -0.0007 0.0002 + 0.0907 0.0164 -0.0088 0.7020 0.0073 + 0.0009 0.4667 0.0013 -0.0018 -0.0017 + -0.0026 -0.0054 0.0035 0.0289 -0.0005 + -0.0164 -0.0027 0.0009 0.0006 -0.0087 + -0.0036 0.0056 -0.0053 0.0028 -0.0019 + -0.0085 + ( 50.37%) -0.7097* C 10 s( 27.34%)p 2.65( 72.54%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5228 -0.0089 0.0001 -0.0001 + -0.0473 0.0180 0.0087 -0.7018 -0.0072 + 0.0033 -0.4798 -0.0064 -0.0010 0.0066 + 0.0021 0.0052 0.0021 0.0260 0.0005 + -0.0149 0.0025 -0.0031 -0.0016 0.0091 + -0.0007 -0.0056 0.0046 -0.0026 0.0011 + 0.0086 + 88. (0.01078) BD*( 1) C 9- H 19 + ( 39.16%) 0.6258* C 9 s( 23.18%)p 3.31( 76.72%)d 0.00( 0.08%) + f 0.00( 0.02%) + 0.0000 -0.4815 -0.0017 0.0013 -0.0001 + -0.7297 0.0065 0.0076 0.4826 -0.0100 + -0.0010 -0.0393 0.0049 0.0049 0.0211 + -0.0044 -0.0055 0.0018 0.0064 0.0018 + -0.0055 -0.0027 0.0154 -0.0008 0.0054 + 0.0042 -0.0065 0.0016 -0.0035 0.0001 + 0.0072 + ( 60.84%) -0.7800* H 19 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0016 0.0001 0.0258 -0.0182 + 0.0014 + 89. (0.01373) BD*( 1) C 9- H 20 + ( 39.46%) 0.6282* C 9 s( 22.66%)p 3.41( 77.23%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4759 -0.0086 0.0015 0.0001 + 0.1245 -0.0094 0.0068 -0.2180 0.0068 + 0.0000 0.8421 -0.0003 0.0029 0.0016 + -0.0008 -0.0158 0.0026 0.0132 -0.0001 + 0.0006 -0.0004 -0.0221 0.0048 0.0073 + 0.0021 -0.0054 0.0015 -0.0011 0.0006 + 0.0074 + ( 60.54%) -0.7781* H 20 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0023 0.0001 -0.0039 0.0062 + -0.0309 + 90. (0.01040) BD*( 1) C 10- C 11 + ( 50.66%) 0.7118* C 10 s( 27.44%)p 2.64( 72.44%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5236 0.0124 -0.0007 0.0001 + 0.6866 0.0004 -0.0068 -0.4950 -0.0211 + -0.0030 0.0859 -0.0038 -0.0013 0.0226 + -0.0017 -0.0090 -0.0028 0.0014 -0.0016 + -0.0121 -0.0017 0.0176 0.0017 -0.0070 + 0.0041 0.0071 0.0002 0.0016 -0.0018 + -0.0097 + ( 49.34%) -0.7024* C 11 s( 28.23%)p 2.54( 71.66%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 -0.5311 0.0141 0.0017 -0.0001 + -0.6921 -0.0125 0.0035 0.4760 -0.0097 + -0.0049 -0.1035 -0.0042 -0.0035 -0.0239 + 0.0004 -0.0045 0.0000 0.0026 -0.0008 + -0.0028 -0.0036 0.0169 0.0017 0.0039 + 0.0033 -0.0103 0.0000 0.0017 0.0001 + 0.0102 + 91. (0.01114) BD*( 1) C 10- H 21 + ( 39.52%) 0.6286* C 10 s( 22.52%)p 3.44( 77.38%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4745 -0.0053 0.0020 -0.0003 + -0.7183 0.0102 -0.0060 -0.4564 0.0089 + -0.0018 0.2220 -0.0078 -0.0020 -0.0202 + 0.0015 0.0138 0.0024 0.0094 0.0015 + -0.0075 0.0021 0.0089 -0.0016 -0.0065 + -0.0007 0.0066 -0.0003 0.0015 -0.0005 + -0.0076 + ( 60.48%) -0.7777* H 21 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0014 0.0002 0.0259 0.0161 + -0.0067 + 92. (0.01576) BD*( 1) C 10- H 22 + ( 39.16%) 0.6258* C 10 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4757 -0.0135 -0.0013 0.0002 + -0.0917 -0.0047 -0.0067 0.2289 -0.0024 + -0.0049 -0.8436 0.0051 -0.0014 0.0005 + 0.0003 -0.0004 0.0031 0.0148 0.0006 + 0.0031 0.0012 -0.0244 0.0009 -0.0070 + 0.0021 0.0051 -0.0011 0.0026 -0.0006 + -0.0070 + ( 60.84%) -0.7800* H 22 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0028 0.0001 0.0043 -0.0089 + 0.0295 + 93. (0.01230) BD*( 1) C 11- H 23 + ( 39.18%) 0.6259* C 11 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4717 -0.0062 0.0003 0.0000 + 0.0148 -0.0048 0.0036 -0.6368 0.0083 + -0.0045 -0.6088 0.0083 -0.0002 -0.0017 + -0.0006 0.0028 0.0005 -0.0244 0.0007 + 0.0090 0.0036 -0.0082 -0.0014 0.0057 + -0.0008 -0.0079 0.0021 0.0005 0.0009 + 0.0061 + ( 60.82%) -0.7799* H 23 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0018 0.0001 -0.0006 0.0229 + 0.0211 + 94. (0.01760) BD*( 1) C 11- H 24 + ( 39.44%) 0.6280* C 11 s( 21.31%)p 3.69( 78.59%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4614 -0.0140 0.0001 0.0000 + -0.0454 -0.0022 0.0018 -0.4096 -0.0029 + -0.0037 0.7848 -0.0068 -0.0005 0.0000 + -0.0006 -0.0001 -0.0006 0.0181 -0.0018 + 0.0016 0.0031 -0.0228 -0.0016 0.0017 + -0.0008 -0.0090 0.0009 0.0011 0.0007 + 0.0065 + ( 60.56%) -0.7782* H 24 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0033 0.0000 0.0010 0.0151 + -0.0273 + 95. (0.01590) BD*( 1) O 12- C 13 + ( 34.47%) 0.5871* O 12 s( 26.31%)p 2.79( 73.34%)d 0.01( 0.34%) + f 0.00( 0.01%) + 0.0000 -0.5128 0.0107 -0.0033 0.0000 + -0.2413 -0.0007 0.0035 0.7211 -0.0245 + -0.0015 -0.3929 -0.0126 0.0089 0.0218 + 0.0004 -0.0239 0.0009 0.0422 0.0012 + 0.0216 -0.0011 -0.0107 0.0012 0.0023 + -0.0014 -0.0013 0.0042 0.0033 0.0043 + -0.0047 + ( 65.53%) -0.8095* C 13 s( 22.13%)p 3.51( 77.74%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 -0.4693 0.0328 -0.0018 0.0006 + 0.2291 -0.0164 -0.0020 -0.7165 0.0174 + 0.0082 0.4568 -0.0474 0.0015 0.0121 + -0.0041 -0.0016 0.0066 0.0032 -0.0195 + 0.0235 -0.0006 0.0045 -0.0013 -0.0049 + 0.0026 -0.0019 -0.0005 -0.0002 -0.0062 + 0.0052 + 96. (0.02855) BD*( 1) C 13- C 14 + ( 49.92%) 0.7065* C 13 s( 27.31%)p 2.66( 72.54%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5226 -0.0014 0.0008 0.0004 + -0.1186 -0.0010 -0.0021 0.1495 0.0170 + -0.0037 0.8298 -0.0082 -0.0030 -0.0028 + -0.0009 -0.0100 -0.0002 0.0164 -0.0003 + -0.0055 -0.0029 0.0298 -0.0001 0.0091 + -0.0036 0.0073 -0.0007 -0.0016 0.0065 + -0.0046 + ( 50.08%) -0.7077* C 14 s( 27.18%)p 2.67( 72.67%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5213 -0.0017 0.0009 0.0002 + 0.1199 -0.0012 0.0029 -0.2971 0.0193 + -0.0014 -0.7897 -0.0025 0.0037 -0.0035 + 0.0001 -0.0093 -0.0004 0.0124 -0.0013 + -0.0045 -0.0027 0.0321 0.0004 -0.0098 + 0.0049 -0.0059 0.0037 -0.0014 -0.0048 + -0.0046 + 97. (0.01777) BD*( 1) C 13- H 25 + ( 40.08%) 0.6331* C 13 s( 25.24%)p 2.96( 74.65%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.5023 -0.0058 0.0033 0.0003 + 0.4926 0.0113 0.0032 0.6570 0.0134 + 0.0074 0.2680 0.0018 0.0034 -0.0256 + 0.0002 -0.0048 0.0038 -0.0094 0.0025 + 0.0025 -0.0018 0.0132 0.0010 -0.0068 + 0.0018 -0.0030 -0.0022 0.0024 -0.0075 + 0.0030 + ( 59.92%) -0.7741* H 25 s( 99.89%)p 0.00( 0.11%) + -0.9994 0.0021 0.0001 -0.0179 -0.0256 + -0.0111 + 98. (0.03141) BD*( 1) C 13- H 26 + ( 40.90%) 0.6396* C 13 s( 25.30%)p 2.95( 74.58%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.5028 -0.0143 -0.0015 -0.0001 + -0.8300 -0.0113 0.0006 0.1697 -0.0036 + 0.0025 0.1672 -0.0019 0.0027 0.0088 + -0.0007 0.0034 -0.0041 -0.0058 -0.0017 + -0.0262 0.0004 0.0148 -0.0004 -0.0065 + 0.0032 -0.0029 -0.0007 -0.0017 -0.0060 + 0.0046 + ( 59.10%) -0.7687* H 26 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0046 0.0001 0.0303 -0.0072 + -0.0066 + 99. (0.01576) BD*( 1) C 14- O 15 + ( 65.42%) 0.8089* C 14 s( 22.23%)p 3.49( 77.64%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 0.4703 -0.0339 0.0014 -0.0004 + 0.1963 -0.0178 -0.0011 0.8571 -0.0398 + -0.0054 0.0172 -0.0310 0.0065 0.0084 + -0.0070 -0.0034 -0.0025 -0.0129 -0.0079 + -0.0214 0.0094 0.0003 0.0157 -0.0033 + 0.0030 -0.0033 0.0043 -0.0008 -0.0052 + -0.0050 + ( 34.58%) -0.5880* O 15 s( 26.47%)p 2.76( 73.17%)d 0.01( 0.35%) + f 0.00( 0.01%) + 0.0000 0.5144 -0.0111 0.0030 0.0000 + -0.2076 -0.0046 0.0035 -0.8281 0.0120 + 0.0060 0.0463 -0.0225 0.0063 0.0299 + 0.0000 0.0088 -0.0013 0.0166 0.0000 + -0.0415 0.0006 -0.0223 -0.0018 -0.0016 + 0.0002 0.0032 -0.0024 -0.0008 0.0048 + 0.0060 + 100. (0.01721) BD*( 1) C 14- H 27 + ( 39.98%) 0.6323* C 14 s( 25.19%)p 2.97( 74.70%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.5018 -0.0057 0.0041 0.0002 + -0.5171 -0.0125 -0.0047 0.4047 0.0115 + 0.0054 -0.5615 -0.0097 -0.0080 0.0190 + 0.0018 -0.0176 0.0036 0.0145 -0.0011 + -0.0066 -0.0006 0.0007 0.0028 0.0040 + -0.0049 0.0060 -0.0025 0.0039 0.0047 + 0.0041 + ( 60.02%) -0.7748* H 27 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0019 0.0001 0.0190 -0.0153 + 0.0224 + 101. (0.03216) BD*( 1) C 14- H 28 + ( 40.82%) 0.6389* C 14 s( 25.39%)p 2.93( 74.49%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.5037 -0.0155 -0.0023 -0.0001 + 0.8233 0.0102 -0.0041 0.0920 -0.0023 + 0.0006 -0.2418 0.0052 -0.0023 -0.0080 + -0.0017 0.0077 -0.0043 0.0033 0.0007 + -0.0282 -0.0005 0.0102 -0.0017 0.0046 + -0.0027 0.0048 -0.0039 -0.0002 0.0060 + 0.0048 + ( 59.18%) -0.7693* H 28 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0049 0.0001 -0.0299 -0.0036 + 0.0101 + 102. (0.00333) RY ( 1)Br 1 s( 0.00%)p 1.00( 31.67%)d 2.06( 65.30%) + f 0.10( 3.03%) + 0.0000 0.0000 0.0000 0.0000 0.0005 + -0.0001 0.0000 0.0000 -0.0002 0.0325 + -0.0052 0.0000 0.0000 0.0000 -0.0791 + 0.0128 0.0000 0.0000 -0.0021 0.5481 + -0.0935 0.0000 -0.0785 0.0054 0.0027 + 0.0000 0.6968 0.0556 -0.0197 0.0000 + 0.3831 0.0326 -0.0102 0.0000 0.0951 + 0.0068 -0.0032 0.0000 0.0271 0.0030 + -0.0006 -0.1128 0.0033 0.0146 0.0696 + 0.1094 0.0238 -0.0047 + 103. (0.00118) RY ( 2)Br 1 s( 0.03%)p99.99( 40.62%)d99.99( 54.65%) + f99.99( 4.70%) + 0.0000 0.0000 0.0000 -0.0003 0.0171 + 0.0005 0.0000 0.0000 -0.0013 -0.3026 + 0.0306 0.0000 0.0000 -0.0003 0.5486 + -0.0558 0.0000 0.0000 -0.0001 0.0976 + -0.0102 0.0000 0.3845 0.0274 -0.0163 + 0.0000 0.0907 -0.0069 -0.0040 0.0000 + 0.0665 -0.0058 -0.0033 0.0000 -0.6179 + 0.0494 0.0259 0.0000 -0.0013 -0.0086 + -0.0012 -0.0207 0.0276 -0.0468 0.0077 + 0.0255 -0.2068 0.0096 + 104. (0.00021) RY ( 3)Br 1 s( 14.97%)p 2.41( 36.03%)d 2.99( 44.75%) + f 0.28( 4.25%) + 0.0000 0.0000 0.0000 0.0063 0.3868 + 0.0074 0.0000 0.0000 0.0226 -0.4785 + 0.1779 0.0000 0.0000 0.0118 -0.3080 + 0.0647 0.0000 0.0000 0.0007 -0.0008 + -0.0061 0.0000 0.0292 -0.2094 0.0153 + 0.0000 0.0695 0.0370 0.0034 0.0000 + -0.1769 -0.0769 -0.0074 0.0000 -0.0263 + 0.0628 -0.0030 0.0000 0.5818 0.1255 + 0.0146 0.0050 0.1026 0.0552 0.0553 + -0.0361 0.0132 0.1559 + 105. (0.00018) RY ( 4)Br 1 s( 26.14%)p 1.52( 39.63%)d 1.23( 32.20%) + f 0.08( 2.03%) + 0.0000 0.0000 0.0000 -0.0121 0.5109 + 0.0169 0.0000 0.0000 -0.0572 0.5092 + 0.1450 0.0000 0.0000 -0.0309 0.3214 + 0.0909 0.0000 0.0000 -0.0013 0.0123 + 0.0074 0.0000 0.4189 -0.0430 0.0646 + 0.0000 0.0394 0.0097 0.0021 0.0000 + -0.0626 -0.0363 0.0023 0.0000 0.3151 + 0.0809 0.0547 0.0000 0.0624 0.1375 + -0.0440 0.0038 0.0202 0.0180 0.0250 + -0.0108 0.0016 0.1372 + 106. (0.00011) RY ( 5)Br 1 s( 0.13%)p 4.09( 0.55%)d99.99( 94.63%) + f35.09( 4.69%) + 0.0000 0.0000 0.0000 0.0006 0.0366 + -0.0004 0.0000 0.0000 0.0022 -0.0586 + 0.0092 0.0000 0.0000 0.0015 0.0023 + 0.0004 0.0000 0.0000 -0.0008 -0.0382 + 0.0217 0.0000 0.0572 -0.0292 -0.0025 + 0.0000 -0.3751 -0.2111 -0.0332 0.0000 + 0.7155 0.4111 0.0581 0.0000 0.0862 + 0.0769 0.0110 0.0000 0.2222 0.0917 + 0.0129 0.0039 0.0371 0.0369 -0.1735 + 0.1121 0.0027 0.0382 + 107. (0.00003) RY ( 6)Br 1 s( 1.12%)p18.99( 21.36%)d63.86( 71.81%) + f 5.07( 5.71%) + 108. (0.00002) RY ( 7)Br 1 s( 26.84%)p 0.32( 8.47%)d 2.31( 62.02%) + f 0.10( 2.67%) + 109. (0.00001) RY ( 8)Br 1 s( 0.58%)p64.32( 37.29%)d94.31( 54.68%) + f12.84( 7.44%) + 110. (0.00001) RY ( 9)Br 1 s( 5.73%)p 1.86( 10.63%)d14.12( 80.83%) + f 0.49( 2.82%) + 111. (0.00001) RY (10)Br 1 s( 0.20%)p99.99( 27.73%)d99.99( 60.86%) + f56.09( 11.21%) + 112. (0.00000) RY (11)Br 1 s( 27.64%)p 0.99( 27.28%)d 0.98( 27.21%) + f 0.65( 17.86%) + 113. (0.00000) RY (12)Br 1 s( 1.11%)p49.73( 55.32%)d15.85( 17.63%) + f23.32( 25.94%) + 114. (0.00000) RY (13)Br 1 s( 8.80%)p 6.14( 54.03%)d 3.15( 27.68%) + f 1.08( 9.50%) + 115. (0.00000) RY (14)Br 1 s( 33.56%)p 0.21( 7.18%)d 1.45( 48.71%) + f 0.31( 10.56%) + 116. (0.00000) RY (15)Br 1 s( 4.29%)p 4.68( 20.07%)d 5.92( 25.37%) + f11.73( 50.28%) + 117. (0.00000) RY (16)Br 1 s( 1.51%)p17.24( 26.08%)d11.49( 17.39%) + f36.37( 55.02%) + 118. (0.00000) RY (17)Br 1 s( 2.38%)p 9.08( 21.62%)d10.61( 25.26%) + f21.32( 50.74%) + 119. (0.00000) RY (18)Br 1 s( 0.63%)p33.17( 20.97%)d81.84( 51.75%) + f42.13( 26.64%) + 120. (0.00000) RY (19)Br 1 s( 15.35%)p 1.28( 19.62%)d 3.87( 59.42%) + f 0.37( 5.62%) + 121. (0.00000) RY (20)Br 1 s( 0.11%)p20.05( 2.23%)d99.99( 40.65%) + f99.99( 57.01%) + 122. (0.00000) RY (21)Br 1 s( 6.89%)p 3.24( 22.33%)d 6.02( 41.51%) + f 4.25( 29.27%) + 123. (0.00000) RY (22)Br 1 s( 1.65%)p 2.44( 4.03%)d44.91( 74.31%) + f12.09( 20.00%) + 124. (0.00000) RY (23)Br 1 s( 2.50%)p 2.29( 5.73%)d26.91( 67.30%) + f 9.78( 24.47%) + 125. (0.00000) RY (24)Br 1 s( 0.05%)p 1.98( 0.10%)d99.99( 81.25%) + f99.99( 18.60%) + 126. (0.00000) RY (25)Br 1 s( 11.65%)p 1.60( 18.64%)d 4.87( 56.74%) + f 1.11( 12.97%) + 127. (0.00000) RY (26)Br 1 s( 2.35%)p 0.20( 0.47%)d35.50( 83.58%) + f 5.77( 13.59%) + 128. (0.00000) RY (27)Br 1 s( 0.07%)p 2.42( 0.18%)d99.99( 13.69%) + f99.99( 86.07%) + 129. (0.00000) RY (28)Br 1 s( 0.23%)p85.84( 20.03%)d89.93( 20.98%) + f99.99( 58.76%) + 130. (0.00000) RY (29)Br 1 s( 0.81%)p21.34( 17.30%)d55.52( 45.02%) + f45.48( 36.87%) + 131. (0.00000) RY (30)Br 1 s( 2.59%)p 1.23( 3.17%)d20.31( 52.58%) + f16.09( 41.66%) + 132. (0.00512) RY ( 1) C 2 s( 2.62%)p35.16( 92.00%)d 2.02( 5.29%) + f 0.04( 0.09%) + 0.0000 0.0045 0.1329 -0.0914 0.0111 + -0.0143 0.9117 0.0657 -0.0186 0.2832 + 0.0561 -0.0023 -0.0215 -0.0019 0.0044 + 0.1703 0.0197 -0.0150 0.0005 0.0192 + -0.0867 0.1078 0.0603 0.0135 -0.0015 + -0.0128 -0.0112 -0.0005 -0.0027 0.0165 + 0.0189 + 133. (0.00456) RY ( 2) C 2 s( 0.00%)p 1.00( 90.59%)d 0.10( 8.95%) + f 0.01( 0.46%) + 0.0000 0.0018 0.0012 0.0016 0.0027 + -0.0250 -0.2640 0.0136 0.0289 0.9003 + -0.0141 0.0066 0.1541 -0.0037 -0.1541 + 0.0724 -0.0438 -0.0115 -0.0303 0.0051 + 0.2395 -0.0087 0.0076 0.0068 0.0014 + -0.0098 0.0046 0.0075 0.0125 -0.0641 + 0.0109 + 134. (0.00273) RY ( 3) C 2 s( 0.02%)p99.99( 48.82%)d99.99( 50.55%) + f32.96( 0.62%) + 0.0000 -0.0002 0.0112 -0.0077 0.0011 + 0.0005 -0.0558 0.0058 0.0006 0.1051 + 0.0049 0.0041 -0.6882 -0.0200 -0.0814 + -0.0051 0.6330 -0.0113 0.2980 -0.0370 + 0.0878 -0.0004 0.0079 -0.0077 0.0603 + 0.0034 -0.0117 -0.0289 -0.0368 -0.0135 + 0.0014 + 135. (0.00061) RY ( 4) C 2 s( 65.20%)p 0.07( 4.53%)d 0.41( 26.95%) + f 0.05( 3.31%) + 0.0000 0.0150 0.6566 -0.4693 -0.0206 + -0.0094 -0.0695 -0.0144 0.0046 -0.1382 + -0.1198 -0.0006 -0.0424 -0.0703 -0.4298 + -0.0160 -0.0473 0.0374 -0.1658 -0.0907 + 0.1130 -0.0828 0.1266 -0.0973 -0.0168 + -0.0238 -0.0483 0.0084 0.0517 -0.1522 + 0.0635 + 136. (0.00055) RY ( 5) C 2 s( 12.46%)p 1.14( 14.26%)d 5.21( 64.98%) + f 0.67( 8.29%) + 0.0000 0.0070 0.2560 -0.2430 -0.0024 + -0.0051 -0.2158 -0.2152 -0.0170 0.1898 + 0.1040 -0.0007 0.0446 0.0256 0.2694 + 0.0700 0.0570 -0.0449 0.1593 0.0804 + -0.7222 0.0338 0.1103 -0.0215 0.0275 + -0.1202 0.0284 -0.0037 -0.0273 0.2499 + 0.0608 + 137. (0.00047) RY ( 6) C 2 s( 0.89%)p 2.33( 2.07%)d99.99( 95.82%) + f 1.37( 1.22%) + 0.0000 0.0030 0.0889 -0.0290 -0.0126 + -0.0020 0.0225 0.0168 0.0013 -0.0613 + -0.0711 0.0072 0.0507 0.0922 -0.0482 + -0.0634 -0.2651 -0.2580 0.6787 0.4935 + 0.1873 -0.0845 0.2234 0.1365 0.0117 + -0.0126 -0.0242 0.0410 -0.0576 -0.0793 + -0.0014 + 138. (0.00031) RY ( 7) C 2 s( 0.17%)p99.99( 69.08%)d99.99( 22.05%) + f50.62( 8.71%) + 0.0000 0.0012 0.0362 -0.0166 -0.0116 + -0.0019 0.0212 0.0397 0.0025 -0.0671 + -0.1426 -0.0127 0.4266 0.6940 -0.0604 + 0.0696 0.4301 0.1252 0.0749 -0.0489 + 0.0229 -0.0443 -0.0070 -0.0279 0.0175 + -0.0534 0.0559 -0.1475 -0.2228 -0.0934 + 0.0261 + 139. (0.00026) RY ( 8) C 2 s( 0.73%)p32.46( 23.75%)d77.18( 56.47%) + f26.03( 19.05%) + 0.0000 0.0129 -0.0340 0.0701 -0.0328 + -0.0156 -0.0376 -0.4764 -0.0142 -0.0867 + 0.0076 -0.0015 0.0095 0.0316 -0.1266 + 0.1802 0.0145 0.0134 -0.0627 0.1100 + 0.2506 0.6379 0.1608 -0.0651 -0.0591 + -0.1729 -0.2261 -0.0553 -0.0535 0.2692 + 0.1662 + 140. (0.00025) RY ( 9) C 2 s( 1.95%)p10.41( 20.27%)d27.00( 52.60%) + f12.93( 25.18%) + 0.0000 0.0060 -0.0702 0.1070 -0.0554 + -0.0136 -0.0239 -0.2121 0.0009 -0.0524 + -0.3773 0.0017 -0.0597 -0.0914 0.1619 + 0.6458 -0.0012 -0.1138 -0.0502 0.0039 + -0.0463 -0.2535 0.0227 -0.0165 0.0195 + -0.2140 -0.0411 0.0425 0.1233 -0.3958 + 0.1740 + 141. (0.00008) RY (10) C 2 s( 20.77%)p 0.13( 2.75%)d 3.08( 64.04%) + f 0.60( 12.43%) + 142. (0.00003) RY (11) C 2 s( 0.17%)p99.99( 69.29%)d16.57( 2.84%) + f99.99( 27.70%) + 143. (0.00002) RY (12) C 2 s( 63.56%)p 0.08( 5.24%)d 0.47( 29.95%) + f 0.02( 1.25%) + 144. (0.00001) RY (13) C 2 s( 4.87%)p 4.47( 21.78%)d10.12( 49.32%) + f 4.93( 24.02%) + 145. (0.00001) RY (14) C 2 s( 17.73%)p 0.29( 5.07%)d 3.87( 68.51%) + f 0.49( 8.69%) + 146. (0.00001) RY (15) C 2 s( 5.08%)p 5.85( 29.71%)d10.90( 55.31%) + f 1.95( 9.91%) + 147. (0.00000) RY (16) C 2 s( 3.00%)p 1.40( 4.19%)d14.60( 43.81%) + f16.32( 48.99%) + 148. (0.00000) RY (17) C 2 s( 9.21%)p 5.32( 48.93%)d 2.39( 22.05%) + f 2.15( 19.82%) + 149. (0.00000) RY (18) C 2 s( 3.68%)p 2.51( 9.22%)d15.06( 55.45%) + f 8.60( 31.65%) + 150. (0.00000) RY (19) C 2 s( 11.20%)p 0.01( 0.16%)d 6.18( 69.22%) + f 1.73( 19.41%) + 151. (0.00000) RY (20) C 2 s( 0.71%)p 0.55( 0.39%)d14.56( 10.32%) + f99.99( 88.58%) + 152. (0.00000) RY (21) C 2 s( 51.09%)p 0.03( 1.68%)d 0.61( 31.27%) + f 0.31( 15.96%) + 153. (0.00000) RY (22) C 2 s( 5.79%)p 0.48( 2.76%)d 2.43( 14.09%) + f13.36( 77.36%) + 154. (0.00000) RY (23) C 2 s( 0.77%)p 2.68( 2.07%)d 4.45( 3.44%) + f99.99( 93.72%) + 155. (0.00000) RY (24) C 2 s( 0.22%)p14.92( 3.27%)d94.11( 20.64%) + f99.99( 75.87%) + 156. (0.00000) RY (25) C 2 s( 9.74%)p 0.55( 5.37%)d 6.16( 60.02%) + f 2.55( 24.87%) + 157. (0.00000) RY (26) C 2 s( 8.59%)p 2.71( 23.29%)d 1.81( 15.52%) + f 6.12( 52.60%) + 158. (0.00446) RY ( 1) C 3 s( 0.72%)p99.99( 90.81%)d11.51( 8.33%) + f 0.20( 0.14%) + 0.0000 0.0062 0.0614 -0.0585 -0.0007 + 0.0167 -0.9374 0.0029 -0.0243 0.1519 + 0.0192 -0.0040 0.0708 0.0034 -0.0031 + 0.2283 -0.0002 0.0404 0.0141 0.0115 + -0.0680 -0.1550 -0.0227 -0.0082 -0.0092 + 0.0271 -0.0152 -0.0025 -0.0105 0.0149 + -0.0056 + 159. (0.00192) RY ( 2) C 3 s( 0.28%)p99.99( 93.70%)d11.34( 3.12%) + f10.53( 2.90%) + 0.0000 0.0099 0.0497 -0.0123 -0.0063 + 0.0246 0.1970 -0.0728 0.0234 0.9274 + -0.0694 0.0004 0.1637 0.0049 0.0066 + 0.0570 0.0054 0.0119 -0.0020 -0.0010 + 0.0283 -0.1461 0.0673 0.0331 -0.0070 + 0.0087 -0.0139 0.0091 0.0270 -0.1666 + 0.0119 + 160. (0.00139) RY ( 3) C 3 s( 0.03%)p99.99( 87.82%)d99.99( 11.03%) + f33.24( 1.12%) + 0.0000 0.0006 0.0183 0.0002 0.0003 + 0.0025 -0.0382 -0.0145 -0.0005 0.1704 + 0.0092 0.0128 -0.9002 -0.1921 -0.0358 + -0.0123 0.1535 0.1362 -0.2331 0.0847 + -0.0230 0.0124 -0.0671 0.0076 0.0298 + -0.0175 -0.0154 0.0615 -0.0741 -0.0177 + -0.0131 + 161. (0.00077) RY ( 4) C 3 s( 79.51%)p 0.06( 4.56%)d 0.16( 12.44%) + f 0.04( 3.48%) + 0.0000 0.0029 0.8883 -0.0777 -0.0013 + 0.0147 0.1152 -0.1665 0.0104 -0.0623 + -0.0129 0.0003 -0.0035 0.0150 0.0319 + 0.1838 0.0196 0.0231 0.0260 -0.0198 + -0.2862 0.0259 0.0659 0.0261 0.0090 + 0.0374 0.0482 0.0124 -0.0323 0.1631 + 0.0567 + 162. (0.00036) RY ( 5) C 3 s( 0.05%)p69.32( 3.63%)d99.99( 95.29%) + f19.48( 1.02%) + 0.0000 0.0024 0.0191 -0.0109 -0.0059 + -0.0025 0.0105 0.1166 -0.0008 -0.0122 + 0.1070 -0.0110 -0.0242 -0.1015 0.0400 + 0.0151 0.7113 -0.1263 0.3590 -0.5137 + 0.0984 -0.1268 0.0672 -0.0788 0.0117 + -0.0148 -0.0116 -0.0130 -0.0933 -0.0290 + -0.0031 + 163. (0.00034) RY ( 6) C 3 s( 0.41%)p99.99( 48.25%)d99.99( 49.07%) + f 5.51( 2.27%) + 0.0000 0.0107 0.0571 -0.0041 -0.0269 + -0.0089 0.0800 0.5145 -0.0089 -0.0476 + 0.4528 0.0016 -0.0123 0.0616 0.4971 + 0.1075 -0.0543 0.0782 -0.1694 0.1168 + -0.0254 -0.3136 0.2392 0.1561 -0.0361 + 0.0033 -0.0979 -0.0070 0.0232 -0.1031 + 0.0245 + 164. (0.00016) RY ( 7) C 3 s( 0.77%)p26.22( 20.14%)d97.96( 75.22%) + f 5.05( 3.88%) + 0.0000 0.0036 0.0671 -0.0147 -0.0543 + -0.0198 -0.0364 -0.0567 -0.0235 0.0001 + -0.4397 -0.0019 0.0034 -0.0504 0.6792 + 0.1546 0.0398 -0.0046 -0.0772 -0.0245 + 0.4180 0.2671 -0.0998 -0.0523 -0.0182 + 0.0955 -0.0061 -0.0228 -0.0137 0.0431 + -0.1635 + 165. (0.00013) RY ( 8) C 3 s( 0.01%)p99.99( 10.20%)d99.99( 85.10%) + f99.99( 4.69%) + 0.0000 0.0009 0.0083 0.0058 -0.0049 + -0.0003 0.0148 0.0099 0.0013 -0.0363 + 0.0002 -0.0147 0.3147 0.0321 -0.1005 + -0.0671 0.4448 0.5118 -0.5817 0.0481 + -0.0393 0.0547 -0.1716 -0.0436 -0.0764 + -0.0329 0.0694 -0.1135 -0.1485 -0.0134 + -0.0068 + 166. (0.00008) RY ( 9) C 3 s( 5.63%)p 5.88( 33.12%)d 5.11( 28.74%) + f 5.78( 32.51%) + 167. (0.00005) RY (10) C 3 s( 6.13%)p 2.43( 14.91%)d 7.37( 45.16%) + f 5.52( 33.81%) + 168. (0.00001) RY (11) C 3 s( 39.92%)p 0.25( 10.03%)d 0.78( 31.23%) + f 0.47( 18.82%) + 169. (0.00001) RY (12) C 3 s( 6.35%)p 1.21( 7.68%)d12.37( 78.57%) + f 1.16( 7.39%) + 170. (0.00001) RY (13) C 3 s( 25.58%)p 0.05( 1.35%)d 2.60( 66.43%) + f 0.26( 6.64%) + 171. (0.00000) RY (14) C 3 s( 13.25%)p 1.10( 14.62%)d 2.24( 29.65%) + f 3.21( 42.49%) + 172. (0.00000) RY (15) C 3 s( 18.53%)p 1.28( 23.77%)d 2.40( 44.40%) + f 0.72( 13.30%) + 173. (0.00000) RY (16) C 3 s( 8.01%)p 1.91( 15.28%)d 6.02( 48.28%) + f 3.55( 28.43%) + 174. (0.00000) RY (17) C 3 s( 3.35%)p10.40( 34.85%)d14.06( 47.10%) + f 4.39( 14.70%) + 175. (0.00000) RY (18) C 3 s( 1.38%)p 0.78( 1.08%)d41.77( 57.72%) + f28.81( 39.81%) + 176. (0.00000) RY (19) C 3 s( 21.13%)p 0.16( 3.41%)d 1.10( 23.34%) + f 2.47( 52.11%) + 177. (0.00000) RY (20) C 3 s( 3.76%)p18.24( 68.54%)d 4.69( 17.63%) + f 2.68( 10.08%) + 178. (0.00000) RY (21) C 3 s( 9.76%)p 0.11( 1.05%)d 6.96( 67.95%) + f 2.18( 21.24%) + 179. (0.00000) RY (22) C 3 s( 52.29%)p 0.07( 3.66%)d 0.24( 12.49%) + f 0.60( 31.56%) + 180. (0.00000) RY (23) C 3 s( 0.52%)p 0.31( 0.16%)d39.72( 20.81%) + f99.99( 78.50%) + 181. (0.00000) RY (24) C 3 s( 2.61%)p 1.93( 5.04%)d 2.81( 7.33%) + f32.60( 85.03%) + 182. (0.00000) RY (25) C 3 s( 0.11%)p17.47( 1.85%)d99.99( 13.48%) + f99.99( 84.57%) + 183. (0.00000) RY (26) C 3 s( 0.07%)p14.35( 0.94%)d99.99( 19.67%) + f99.99( 79.32%) + 184. (0.00438) RY ( 1) C 4 s( 0.47%)p99.99( 90.12%)d19.76( 9.20%) + f 0.47( 0.22%) + 0.0000 -0.0047 0.0493 0.0468 0.0030 + 0.0000 -0.1067 -0.0142 0.0236 -0.9369 + 0.0283 0.0025 -0.1021 0.0006 0.0049 + -0.0148 0.0041 0.0213 0.0027 0.0374 + -0.0175 -0.2985 -0.0152 -0.0141 0.0112 + -0.0049 0.0373 0.0041 0.0013 0.0110 + -0.0220 + 185. (0.00150) RY ( 2) C 4 s( 1.17%)p82.09( 95.75%)d 0.83( 0.96%) + f 1.82( 2.12%) + 0.0000 -0.0044 0.1036 0.0301 -0.0010 + 0.0321 0.9610 0.1375 -0.0016 -0.1130 + 0.0033 -0.0034 -0.0102 0.0335 0.0279 + -0.0621 0.0064 0.0112 0.0200 0.0020 + 0.0245 0.0333 0.0467 0.0231 -0.0099 + 0.0181 -0.0137 -0.0071 -0.0243 0.1411 + -0.0086 + 186. (0.00114) RY ( 3) C 4 s( 0.44%)p99.99( 81.59%)d37.71( 16.55%) + f 3.22( 1.42%) + 0.0000 -0.0009 0.0647 -0.0140 -0.0026 + 0.0008 0.0088 0.0255 -0.0022 0.0975 + 0.0312 0.0111 -0.8650 -0.2376 0.0460 + -0.0293 0.0522 -0.0938 -0.3476 -0.1460 + -0.0453 -0.0201 -0.0781 -0.0178 0.0326 + 0.0181 0.0139 -0.1110 0.0027 0.0147 + 0.0055 + 187. (0.00060) RY ( 4) C 4 s( 72.74%)p 0.04( 2.99%)d 0.30( 21.47%) + f 0.04( 2.80%) + 0.0000 0.0066 0.8443 -0.1201 -0.0033 + -0.0121 -0.1342 -0.0841 -0.0084 -0.0392 + -0.0017 -0.0010 0.0556 0.0024 -0.0464 + -0.2052 -0.0103 0.0015 -0.0395 -0.0460 + 0.3049 0.2549 0.0893 0.0279 -0.0091 + -0.0468 -0.0411 -0.0160 -0.0228 0.1519 + 0.0124 + 188. (0.00036) RY ( 5) C 4 s( 0.03%)p11.22( 0.34%)d99.99( 98.85%) + f26.02( 0.78%) + 0.0000 0.0007 0.0152 0.0070 -0.0047 + 0.0009 -0.0015 -0.0025 -0.0014 0.0000 + -0.0110 0.0072 0.0564 0.0038 0.0971 + -0.0169 0.8341 -0.5092 0.1010 0.0361 + 0.0594 -0.0388 -0.0570 0.0628 -0.0222 + 0.0016 -0.0136 0.0645 0.0515 -0.0188 + -0.0009 + 189. (0.00025) RY ( 6) C 4 s( 1.60%)p 5.13( 8.20%)d45.90( 73.35%) + f10.55( 16.85%) + 0.0000 0.0047 0.1228 -0.0297 0.0008 + -0.0023 0.0248 0.2401 0.0010 -0.0984 + -0.1146 -0.0012 0.0089 -0.0285 0.1489 + 0.7559 -0.0524 -0.0792 -0.1127 -0.0399 + 0.2053 0.1970 0.1628 0.0960 -0.0377 + 0.0910 -0.0435 0.0112 0.0164 -0.3949 + -0.0245 + 190. (0.00010) RY ( 7) C 4 s( 8.78%)p 3.69( 32.39%)d 6.39( 56.10%) + f 0.31( 2.74%) + 191. (0.00006) RY ( 8) C 4 s( 5.09%)p 3.71( 18.90%)d12.84( 65.39%) + f 2.08( 10.62%) + 192. (0.00005) RY ( 9) C 4 s( 1.33%)p19.60( 26.14%)d29.86( 39.82%) + f24.52( 32.71%) + 193. (0.00004) RY (10) C 4 s( 4.29%)p12.74( 54.64%)d 4.56( 19.57%) + f 5.01( 21.51%) + 194. (0.00002) RY (11) C 4 s( 19.56%)p 1.28( 24.95%)d 2.62( 51.22%) + f 0.22( 4.27%) + 195. (0.00001) RY (12) C 4 s( 27.36%)p 0.43( 11.69%)d 2.01( 55.02%) + f 0.22( 5.93%) + 196. (0.00001) RY (13) C 4 s( 22.76%)p 0.88( 19.92%)d 2.12( 48.27%) + f 0.40( 9.05%) + 197. (0.00001) RY (14) C 4 s( 21.70%)p 0.31( 6.69%)d 2.34( 50.73%) + f 0.96( 20.88%) + 198. (0.00000) RY (15) C 4 s( 5.42%)p 1.32( 7.14%)d15.22( 82.56%) + f 0.90( 4.87%) + 199. (0.00000) RY (16) C 4 s( 29.96%)p 0.26( 7.78%)d 0.51( 15.23%) + f 1.57( 47.02%) + 200. (0.00000) RY (17) C 4 s( 4.44%)p 0.10( 0.44%)d 9.30( 41.27%) + f12.14( 53.86%) + 201. (0.00000) RY (18) C 4 s( 25.35%)p 0.24( 6.17%)d 2.43( 61.59%) + f 0.27( 6.89%) + 202. (0.00000) RY (19) C 4 s( 3.82%)p 2.86( 10.93%)d10.09( 38.54%) + f12.23( 46.71%) + 203. (0.00000) RY (20) C 4 s( 2.84%)p 3.69( 10.46%)d12.67( 35.92%) + f17.91( 50.78%) + 204. (0.00000) RY (21) C 4 s( 0.02%)p53.08( 1.15%)d99.99( 17.56%) + f99.99( 81.27%) + 205. (0.00000) RY (22) C 4 s( 18.32%)p 0.26( 4.70%)d 1.09( 20.06%) + f 3.11( 56.91%) + 206. (0.00000) RY (23) C 4 s( 10.50%)p 3.19( 33.45%)d 1.80( 18.87%) + f 3.54( 37.18%) + 207. (0.00000) RY (24) C 4 s( 6.01%)p 0.31( 1.87%)d 4.39( 26.39%) + f10.94( 65.73%) + 208. (0.00000) RY (25) C 4 s( 4.52%)p 3.71( 16.77%)d 3.78( 17.09%) + f13.62( 61.62%) + 209. (0.00000) RY (26) C 4 s( 1.63%)p15.42( 25.20%)d11.06( 18.08%) + f33.70( 55.08%) + 210. (0.00489) RY ( 1) C 5 s( 3.46%)p25.20( 87.14%)d 2.67( 9.23%) + f 0.05( 0.17%) + 0.0000 -0.0046 0.1843 0.0240 0.0050 + 0.0164 -0.7884 0.0151 0.0037 -0.4929 + -0.0046 0.0017 -0.0797 -0.0047 0.0037 + 0.2632 0.0105 0.0118 0.0137 -0.0367 + -0.0008 0.1456 0.0047 -0.0061 0.0074 + 0.0323 0.0219 0.0101 -0.0031 -0.0004 + -0.0043 + 211. (0.00246) RY ( 2) C 5 s( 4.67%)p18.49( 86.29%)d 1.78( 8.30%) + f 0.16( 0.74%) + 0.0000 -0.0046 0.2128 0.0365 0.0053 + -0.0039 0.5045 0.0297 -0.0064 -0.7525 + -0.0041 -0.0007 0.2016 -0.0231 0.0536 + -0.1219 -0.0013 0.0488 -0.0074 0.0102 + -0.0587 0.2298 0.0712 0.0370 -0.0093 + -0.0046 0.0321 0.0060 0.0185 -0.0739 + 0.0213 + 212. (0.00170) RY ( 3) C 5 s( 1.11%)p79.63( 88.69%)d 8.60( 9.58%) + f 0.56( 0.62%) + 0.0000 0.0036 0.0930 -0.0496 -0.0033 + 0.0001 -0.1520 0.0367 0.0056 0.1703 + -0.0489 -0.0002 0.9061 -0.1001 0.0024 + 0.0828 0.0128 0.2815 -0.0459 0.0544 + 0.0188 -0.0272 0.0566 0.0117 -0.0678 + 0.0069 0.0186 0.0070 -0.0190 0.0287 + 0.0039 + 213. (0.00062) RY ( 4) C 5 s( 60.57%)p 0.07( 4.00%)d 0.53( 32.10%) + f 0.06( 3.33%) + 0.0000 0.0053 0.7679 -0.1263 -0.0083 + -0.0054 0.0524 0.0362 0.0085 0.0844 + -0.0511 -0.0014 -0.1443 0.0727 -0.0046 + 0.0173 -0.0753 0.0738 -0.1454 0.0260 + -0.2264 -0.4656 0.1143 0.0820 -0.0149 + 0.0017 -0.0748 0.0438 -0.0216 0.1487 + 0.0549 + 214. (0.00043) RY ( 5) C 5 s( 0.98%)p 2.82( 2.77%)d95.51( 93.77%) + f 2.52( 2.48%) + 0.0000 0.0033 0.0711 0.0689 -0.0035 + 0.0000 -0.0133 0.1012 0.0013 0.1054 + -0.0453 -0.0126 -0.0447 0.0440 -0.1143 + -0.0194 0.2192 -0.1019 -0.7695 0.3609 + 0.0146 0.3359 -0.1283 0.1184 -0.0393 + 0.0026 0.0478 0.1331 0.0282 -0.0149 + -0.0467 + 215. (0.00038) RY ( 6) C 5 s( 11.29%)p 2.64( 29.83%)d 4.98( 56.24%) + f 0.23( 2.64%) + 0.0000 0.0086 0.3318 0.0490 -0.0177 + -0.0006 -0.0664 0.2621 0.0092 0.2750 + -0.3711 0.0048 -0.0470 0.0978 -0.1098 + -0.3069 -0.1395 -0.0066 0.2722 -0.1731 + 0.0398 0.5556 0.1490 0.0110 0.0441 + 0.0121 0.1134 -0.0156 0.0659 -0.0508 + -0.0650 + 216. (0.00031) RY ( 7) C 5 s( 8.74%)p 1.21( 10.56%)d 7.70( 67.31%) + f 1.53( 13.38%) + 0.0000 -0.0098 0.1862 0.2293 -0.0072 + -0.0012 -0.1560 -0.2006 -0.0020 -0.0457 + 0.0608 0.0032 0.1356 -0.1298 -0.3276 + -0.4894 0.2199 -0.2998 0.1408 0.1445 + 0.0244 -0.1825 -0.3014 -0.1503 0.0392 + -0.2325 -0.0780 -0.1194 -0.0349 -0.2359 + 0.0330 + 217. (0.00020) RY ( 8) C 5 s( 0.92%)p15.02( 13.77%)d74.41( 68.23%) + f18.63( 17.08%) + 0.0000 -0.0022 0.0951 -0.0081 0.0079 + -0.0028 0.1202 0.1718 0.0048 0.0409 + -0.2677 0.0093 0.0575 -0.1305 0.2056 + 0.3407 0.5247 -0.3985 0.2460 0.1115 + -0.0425 0.0397 -0.1145 0.0209 0.0672 + 0.0503 0.0572 -0.1898 -0.2364 0.2615 + 0.0140 + 218. (0.00016) RY ( 9) C 5 s( 23.90%)p 0.54( 12.82%)d 2.45( 58.63%) + f 0.19( 4.65%) + 0.0000 -0.0137 0.1428 0.4670 0.0160 + -0.0106 0.0614 0.3292 -0.0040 0.0567 + 0.0563 -0.0035 0.0161 0.0966 0.4061 + 0.1759 -0.2377 0.0582 -0.0468 -0.0303 + 0.1240 -0.0325 -0.4205 -0.3664 0.0238 + -0.1184 -0.0999 0.0214 0.0777 -0.1217 + 0.0256 + 219. (0.00009) RY (10) C 5 s( 6.21%)p 8.30( 51.54%)d 3.62( 22.45%) + f 3.19( 19.80%) + 220. (0.00007) RY (11) C 5 s( 7.96%)p 1.15( 9.20%)d 4.71( 37.53%) + f 5.69( 45.31%) + 221. (0.00004) RY (12) C 5 s( 3.67%)p 4.64( 17.01%)d 6.46( 23.67%) + f15.18( 55.65%) + 222. (0.00003) RY (13) C 5 s( 7.60%)p 6.00( 45.60%)d 5.49( 41.72%) + f 0.67( 5.08%) + 223. (0.00002) RY (14) C 5 s( 33.68%)p 0.84( 28.17%)d 0.59( 20.01%) + f 0.54( 18.15%) + 224. (0.00002) RY (15) C 5 s( 5.80%)p 1.39( 8.08%)d11.64( 67.45%) + f 3.22( 18.67%) + 225. (0.00001) RY (16) C 5 s( 3.79%)p 1.83( 6.93%)d17.40( 65.93%) + f 6.16( 23.35%) + 226. (0.00001) RY (17) C 5 s( 1.89%)p 2.88( 5.45%)d36.96( 69.78%) + f12.12( 22.89%) + 227. (0.00001) RY (18) C 5 s( 9.39%)p 1.10( 10.34%)d 6.62( 62.12%) + f 1.93( 18.14%) + 228. (0.00000) RY (19) C 5 s( 4.72%)p 2.66( 12.57%)d 6.23( 29.41%) + f11.28( 53.30%) + 229. (0.00000) RY (20) C 5 s( 15.98%)p 1.00( 15.99%)d 1.92( 30.71%) + f 2.33( 37.31%) + 230. (0.00000) RY (21) C 5 s( 0.24%)p14.30( 3.45%)d99.99( 30.36%) + f99.99( 65.95%) + 231. (0.00000) RY (22) C 5 s( 1.62%)p26.41( 42.84%)d11.47( 18.60%) + f22.78( 36.94%) + 232. (0.00000) RY (23) C 5 s( 6.05%)p 0.02( 0.11%)d 1.22( 7.38%) + f14.28( 86.46%) + 233. (0.00000) RY (24) C 5 s( 59.29%)p 0.01( 0.51%)d 0.21( 12.48%) + f 0.47( 27.71%) + 234. (0.00000) RY (25) C 5 s( 2.27%)p 2.82( 6.38%)d17.92( 40.61%) + f22.39( 50.74%) + 235. (0.00000) RY (26) C 5 s( 14.36%)p 0.02( 0.26%)d 1.12( 16.11%) + f 4.82( 69.27%) + 236. (0.00581) RY ( 1) C 6 s( 0.89%)p99.99( 90.51%)d 9.28( 8.28%) + f 0.36( 0.32%) + 0.0000 0.0008 0.0744 0.0581 0.0017 + 0.0162 0.7175 0.0392 -0.0093 -0.5928 + 0.0337 -0.0009 -0.1887 -0.0126 -0.0513 + -0.2237 0.0056 -0.0290 -0.0157 -0.0205 + 0.0296 0.1654 0.0177 0.0020 -0.0212 + 0.0318 -0.0342 -0.0056 -0.0068 -0.0218 + 0.0066 + 237. (0.00323) RY ( 2) C 6 s( 0.28%)p99.99( 92.06%)d25.03( 7.13%) + f 1.84( 0.52%) + 0.0000 -0.0096 0.0385 0.0353 0.0052 + -0.0024 -0.5752 0.0018 0.0087 -0.7447 + 0.0510 0.0016 0.1802 -0.0056 0.0037 + 0.1650 -0.0230 -0.0507 0.0040 -0.0230 + 0.0454 0.1957 -0.0080 -0.0031 0.0079 + -0.0250 -0.0076 -0.0011 0.0138 -0.0600 + -0.0265 + 238. (0.00238) RY ( 3) C 6 s( 0.93%)p99.99( 95.14%)d 3.64( 3.38%) + f 0.60( 0.56%) + 0.0000 -0.0001 0.0938 -0.0219 0.0008 + -0.0012 -0.2570 0.0236 0.0029 -0.0294 + 0.0082 0.0079 -0.9381 0.0618 -0.0078 + 0.0364 0.0763 0.1326 -0.0040 -0.0808 + -0.0278 -0.0242 -0.0255 -0.0206 0.0012 + -0.0204 0.0298 0.0071 0.0551 -0.0330 + 0.0094 + 239. (0.00089) RY ( 4) C 6 s( 93.21%)p 0.03( 2.71%)d 0.01( 0.88%) + f 0.03( 3.19%) + 0.0000 -0.0012 0.9592 -0.1094 -0.0017 + -0.0184 0.0116 -0.0034 0.0013 0.0847 + 0.1007 0.0001 0.0963 -0.0058 0.0177 + 0.0112 -0.0260 -0.0108 0.0773 -0.0348 + 0.0201 0.0023 -0.0038 -0.0005 0.0125 + -0.1014 0.0474 0.0015 0.0100 -0.0425 + -0.1317 + 240. (0.00057) RY ( 5) C 6 s( 0.61%)p20.09( 12.31%)d99.99( 81.89%) + f 8.46( 5.18%) + 0.0000 0.0065 0.0704 -0.0315 -0.0119 + 0.0052 0.0531 -0.1837 0.0028 -0.0127 + -0.1037 0.0103 0.0234 -0.2738 0.2095 + 0.2221 0.4238 0.2503 -0.6748 0.0477 + 0.0993 0.0405 0.0902 0.0789 -0.1218 + 0.0462 -0.0615 -0.0294 -0.1664 0.0101 + -0.0492 + 241. (0.00042) RY ( 6) C 6 s( 0.43%)p 7.68( 3.32%)d99.99( 93.65%) + f 6.03( 2.61%) + 0.0000 -0.0083 0.0319 0.0532 0.0199 + -0.0073 -0.0817 0.0657 0.0099 0.0783 + -0.1204 0.0071 -0.0328 0.0162 -0.2606 + -0.2295 -0.4931 0.2355 -0.3579 0.4562 + 0.2138 0.2918 -0.2208 0.0377 0.0523 + -0.0965 0.0569 -0.0759 0.0301 0.0282 + -0.0575 + 242. (0.00039) RY ( 7) C 6 s( 4.28%)p 4.33( 18.56%)d15.52( 66.50%) + f 2.49( 10.66%) + 0.0000 0.0011 -0.0307 0.2038 -0.0194 + 0.0041 0.1659 -0.0695 -0.0078 0.0813 + 0.3543 -0.0017 -0.0348 0.1408 0.5217 + 0.4576 -0.2054 0.0874 0.0523 0.1675 + -0.0058 0.2644 -0.1592 -0.0867 0.0816 + -0.0906 -0.0656 0.0291 0.1311 -0.1937 + 0.1784 + 243. (0.00031) RY ( 8) C 6 s( 2.28%)p 1.92( 4.38%)d39.53( 90.28%) + f 1.34( 3.06%) + 0.0000 -0.0077 -0.0444 0.1435 0.0145 + -0.0069 -0.0062 0.0232 0.0141 0.1877 + -0.0303 -0.0003 -0.0003 -0.0825 -0.1474 + -0.0184 0.3038 -0.1718 0.1179 -0.3284 + 0.6126 0.4528 -0.1950 -0.1373 -0.0165 + -0.1315 -0.0168 0.0013 0.0878 -0.0668 + -0.0234 + 244. (0.00029) RY ( 9) C 6 s( 0.21%)p99.99( 69.49%)d99.99( 21.64%) + f40.64( 8.66%) + 0.0000 0.0101 -0.0001 0.0422 -0.0158 + -0.0034 -0.0601 0.6817 -0.0139 0.1132 + 0.4597 0.0016 0.0456 0.0104 -0.1965 + -0.0631 0.1440 0.0494 -0.1849 -0.0410 + -0.2123 0.2078 0.1561 0.0471 -0.1013 + 0.1415 -0.1501 0.0226 -0.0720 -0.1501 + 0.0743 + 245. (0.00016) RY (10) C 6 s( 0.42%)p31.55( 13.25%)d99.99( 68.27%) + f43.01( 18.06%) + 0.0000 0.0209 0.0433 -0.0430 -0.0060 + 0.0081 -0.0638 -0.2357 -0.0013 0.1072 + -0.1462 -0.0017 -0.0627 0.1897 0.0976 + -0.0999 -0.2216 -0.1644 0.0112 -0.0377 + 0.1352 0.3277 0.6306 0.2493 -0.0608 + 0.2935 -0.1917 0.0767 -0.0830 -0.1814 + 0.0912 + 246. (0.00011) RY (11) C 6 s( 17.75%)p 1.23( 21.90%)d 2.61( 46.30%) + f 0.79( 14.06%) + 0.0000 0.0030 0.1496 0.3935 -0.0141 + -0.0025 -0.0417 -0.0425 -0.0065 0.0218 + -0.3355 0.0028 0.0334 0.3182 -0.0966 + -0.0638 0.4240 -0.1883 -0.0211 0.3672 + -0.2718 0.0876 -0.1147 -0.0665 -0.0080 + 0.1452 -0.0577 -0.0010 0.2600 -0.0755 + 0.2069 + 247. (0.00011) RY (12) C 6 s( 20.04%)p 2.09( 41.85%)d 0.98( 19.73%) + f 0.92( 18.38%) + 0.0000 0.0100 0.0951 0.4367 -0.0224 + 0.0005 -0.0264 0.1679 -0.0013 0.0076 + -0.3828 -0.0022 0.0168 -0.4927 0.0566 + -0.0268 -0.2038 0.2577 0.1429 -0.2009 + -0.1136 -0.0396 0.0453 -0.0902 0.0397 + -0.0273 -0.0567 0.1574 -0.1520 -0.2279 + 0.2801 + 248. (0.00008) RY (13) C 6 s( 3.64%)p14.83( 53.96%)d 9.47( 34.44%) + f 2.19( 7.96%) + 249. (0.00006) RY (14) C 6 s( 16.89%)p 0.18( 3.11%)d 0.50( 8.48%) + f 4.23( 71.52%) + 250. (0.00004) RY (15) C 6 s( 18.68%)p 0.79( 14.79%)d 2.02( 37.67%) + f 1.54( 28.86%) + 251. (0.00002) RY (16) C 6 s( 9.42%)p 0.76( 7.17%)d 6.24( 58.83%) + f 2.61( 24.58%) + 252. (0.00001) RY (17) C 6 s( 6.30%)p 0.77( 4.85%)d12.58( 79.32%) + f 1.51( 9.53%) + 253. (0.00001) RY (18) C 6 s( 1.17%)p 2.02( 2.36%)d28.50( 33.26%) + f54.17( 63.21%) + 254. (0.00001) RY (19) C 6 s( 1.80%)p 1.50( 2.71%)d21.44( 38.59%) + f31.62( 56.91%) + 255. (0.00001) RY (20) C 6 s( 0.34%)p57.52( 19.42%)d99.99( 46.10%) + f99.99( 34.14%) + 256. (0.00001) RY (21) C 6 s( 2.40%)p 3.24( 7.77%)d 6.62( 15.86%) + f30.86( 73.97%) + 257. (0.00000) RY (22) C 6 s( 0.49%)p15.70( 7.70%)d78.42( 38.48%) + f99.99( 53.32%) + 258. (0.00000) RY (23) C 6 s( 92.01%)p 0.00( 0.26%)d 0.04( 3.80%) + f 0.04( 3.93%) + 259. (0.00000) RY (24) C 6 s( 3.07%)p 0.30( 0.93%)d12.90( 39.61%) + f18.36( 56.39%) + 260. (0.00000) RY (25) C 6 s( 2.16%)p 3.72( 8.02%)d10.90( 23.53%) + f30.71( 66.28%) + 261. (0.00000) RY (26) C 6 s( 0.46%)p 4.00( 1.83%)d73.69( 33.79%) + f99.99( 63.92%) + 262. (0.00536) RY ( 1) C 7 s( 0.83%)p99.99( 89.71%)d11.16( 9.23%) + f 0.29( 0.24%) + 0.0000 0.0065 0.0809 -0.0410 -0.0028 + -0.0123 0.4283 -0.0226 0.0236 0.8402 + 0.0196 0.0017 0.0781 -0.0019 -0.0948 + -0.0317 -0.0207 -0.0264 0.0110 -0.0290 + 0.0705 0.2673 -0.0544 -0.0286 0.0075 + 0.0113 0.0281 0.0084 0.0103 -0.0329 + -0.0129 + 263. (0.00272) RY ( 2) C 7 s( 0.03%)p99.99( 94.28%)d97.28( 3.18%) + f76.76( 2.51%) + 0.0000 0.0046 0.0116 -0.0097 -0.0088 + 0.0162 -0.8767 -0.0152 0.0070 0.4162 + -0.0093 -0.0023 -0.0122 0.0118 0.0298 + -0.1136 0.0080 -0.0524 0.0083 0.0026 + 0.0276 0.1090 0.0443 0.0226 0.0056 + -0.0191 0.0138 -0.0076 -0.0115 0.1547 + -0.0201 + 264. (0.00161) RY ( 3) C 7 s( 0.21%)p99.99( 91.20%)d34.61( 7.36%) + f 5.81( 1.24%) + 0.0000 -0.0023 0.0429 -0.0167 0.0013 + -0.0008 0.0319 0.0089 0.0011 0.0797 + -0.0556 0.0074 -0.9336 0.1727 -0.0560 + 0.0334 0.0866 -0.0882 -0.2102 -0.0337 + -0.0420 -0.0575 -0.0603 0.0020 -0.0486 + -0.0154 -0.0123 0.0854 -0.0106 -0.0455 + -0.0111 + 265. (0.00091) RY ( 4) C 7 s( 81.08%)p 0.05( 4.03%)d 0.16( 12.92%) + f 0.02( 1.97%) + 0.0000 0.0018 0.8853 -0.1646 -0.0013 + 0.0040 -0.0610 -0.0872 0.0048 -0.1580 + -0.0573 -0.0011 0.0256 -0.0025 -0.1151 + 0.0822 -0.0207 0.0105 -0.0422 -0.0404 + 0.2537 0.1919 0.0629 0.0116 -0.0044 + 0.0431 0.0078 0.0148 -0.0032 -0.1020 + 0.0843 + 266. (0.00037) RY ( 5) C 7 s( 0.00%)p 1.00( 1.41%)d69.25( 97.94%) + f 0.46( 0.64%) + 0.0000 -0.0012 -0.0026 0.0049 0.0028 + -0.0004 0.0204 0.0176 -0.0019 -0.0223 + -0.0058 0.0038 0.0234 -0.1110 -0.0716 + 0.1054 0.6013 -0.6780 0.3230 0.1471 + 0.0893 -0.0129 -0.0044 0.0880 0.0122 + -0.0143 0.0135 -0.0401 -0.0587 -0.0284 + 0.0069 + 267. (0.00035) RY ( 6) C 7 s( 0.33%)p99.99( 41.29%)d99.99( 56.52%) + f 5.61( 1.86%) + 0.0000 -0.0086 0.0453 0.0035 0.0343 + 0.0289 -0.0526 -0.5264 0.0048 0.0548 + -0.3538 -0.0030 0.0597 0.0213 -0.4621 + 0.1050 -0.0382 0.0232 0.1488 0.0257 + -0.5226 -0.1787 -0.0906 -0.0506 -0.0219 + 0.0620 -0.0601 -0.0097 -0.0098 -0.0785 + 0.0658 + 268. (0.00025) RY ( 7) C 7 s( 3.83%)p 2.09( 8.00%)d22.78( 87.19%) + f 0.26( 0.98%) + 0.0000 0.0032 0.1883 0.0509 0.0145 + -0.0344 0.0102 -0.1983 0.0077 0.1488 + -0.1220 0.0038 0.0468 -0.0102 0.7889 + 0.3560 0.1331 0.0186 -0.0721 -0.0052 + -0.2538 -0.1756 -0.0606 -0.0227 -0.0158 + 0.0215 -0.0349 -0.0123 -0.0070 -0.0708 + -0.0520 + 269. (0.00019) RY ( 8) C 7 s( 3.98%)p15.74( 62.61%)d 5.68( 22.59%) + f 2.72( 10.82%) + 0.0000 0.0096 0.1509 -0.1295 -0.0128 + 0.0062 -0.0426 0.7428 0.0039 0.1309 + -0.2286 -0.0034 0.0397 -0.0394 -0.0799 + 0.0262 -0.0470 0.0310 0.1046 0.0355 + -0.3265 -0.2669 0.1433 0.0712 -0.0361 + -0.0043 -0.1092 -0.0600 0.0364 -0.2986 + 0.0297 + 270. (0.00017) RY ( 9) C 7 s( 0.62%)p12.63( 7.79%)d99.99( 87.95%) + f 5.92( 3.65%) + 0.0000 0.0047 0.0248 0.0743 0.0032 + 0.0025 0.0023 0.0982 0.0008 -0.0206 + -0.0771 0.0145 0.2439 -0.0464 -0.1427 + -0.0717 0.2696 -0.2156 -0.7502 -0.3701 + -0.1597 -0.0278 -0.0895 -0.0278 0.0500 + 0.0108 -0.0548 0.1009 0.0719 0.1240 + -0.0112 + 271. (0.00008) RY (10) C 7 s( 8.00%)p 1.92( 15.32%)d 5.02( 40.13%) + f 4.57( 36.55%) + 272. (0.00004) RY (11) C 7 s( 17.45%)p 0.52( 9.03%)d 1.90( 33.10%) + f 2.32( 40.43%) + 273. (0.00003) RY (12) C 7 s( 31.45%)p 0.23( 7.20%)d 1.72( 54.03%) + f 0.23( 7.33%) + 274. (0.00002) RY (13) C 7 s( 4.55%)p 5.38( 24.51%)d 8.76( 39.88%) + f 6.82( 31.06%) + 275. (0.00002) RY (14) C 7 s( 12.01%)p 1.83( 22.00%)d 3.98( 47.78%) + f 1.52( 18.21%) + 276. (0.00001) RY (15) C 7 s( 4.86%)p 7.94( 38.60%)d 8.36( 40.66%) + f 3.27( 15.88%) + 277. (0.00001) RY (16) C 7 s( 20.37%)p 0.47( 9.60%)d 1.60( 32.49%) + f 1.84( 37.54%) + 278. (0.00001) RY (17) C 7 s( 1.14%)p10.64( 12.18%)d41.75( 47.78%) + f33.98( 38.89%) + 279. (0.00000) RY (18) C 7 s( 1.57%)p12.56( 19.76%)d29.71( 46.74%) + f20.29( 31.93%) + 280. (0.00000) RY (19) C 7 s( 3.32%)p 5.16( 17.12%)d 9.29( 30.84%) + f14.68( 48.72%) + 281. (0.00000) RY (20) C 7 s( 2.49%)p 1.50( 3.75%)d13.73( 34.24%) + f23.87( 59.52%) + 282. (0.00000) RY (21) C 7 s( 5.40%)p 1.61( 8.72%)d 3.52( 19.03%) + f12.38( 66.85%) + 283. (0.00000) RY (22) C 7 s( 16.40%)p 0.04( 0.60%)d 1.49( 24.45%) + f 3.57( 58.55%) + 284. (0.00000) RY (23) C 7 s( 8.84%)p 0.15( 1.37%)d 2.26( 19.94%) + f 7.90( 69.85%) + 285. (0.00000) RY (24) C 7 s( 55.49%)p 0.08( 4.22%)d 0.10( 5.42%) + f 0.63( 34.87%) + 286. (0.00000) RY (25) C 7 s( 3.71%)p 1.37( 5.06%)d11.98( 44.39%) + f12.64( 46.84%) + 287. (0.00000) RY (26) C 7 s( 12.21%)p 0.09( 1.11%)d 4.41( 53.81%) + f 2.69( 32.87%) + 288. (0.00696) RY ( 1) C 8 s( 0.16%)p99.99( 98.43%)d 8.24( 1.29%) + f 0.82( 0.13%) + 0.0000 0.0042 0.0383 0.0086 0.0003 + -0.0093 0.4537 0.0295 0.0034 0.4235 + -0.0013 -0.0384 0.7685 0.0778 0.0703 + 0.0248 0.0259 -0.0319 -0.0273 -0.0219 + -0.0098 0.0583 0.0270 0.0132 -0.0142 + -0.0079 -0.0249 -0.0169 -0.0073 0.0069 + -0.0020 + 289. (0.00416) RY ( 2) C 8 s( 14.84%)p 4.89( 72.57%)d 0.83( 12.28%) + f 0.02( 0.31%) + 0.0000 0.0029 0.3847 -0.0189 0.0020 + 0.0036 0.0773 0.0348 0.0239 0.6823 + -0.1863 0.0068 -0.4645 -0.0436 0.1199 + 0.0280 0.1607 -0.0189 0.1729 -0.0047 + 0.0672 0.1572 0.1450 -0.0356 0.0366 + 0.0198 0.0001 0.0131 -0.0310 0.0148 + -0.0061 + 290. (0.00276) RY ( 3) C 8 s( 1.19%)p63.82( 76.20%)d18.04( 21.54%) + f 0.90( 1.07%) + 0.0000 0.0094 0.1071 0.0196 0.0007 + 0.0134 -0.7387 -0.0932 0.0035 0.2368 + -0.0127 -0.0148 0.3031 0.2431 -0.3551 + -0.0168 0.2448 -0.0074 -0.0260 0.0214 + 0.1083 -0.0499 0.1140 -0.0262 -0.0698 + 0.0106 -0.0323 0.0476 -0.0106 -0.0396 + -0.0276 + 291. (0.00170) RY ( 4) C 8 s( 37.38%)p 0.79( 29.44%)d 0.87( 32.46%) + f 0.02( 0.71%) + 0.0000 0.0071 0.6025 0.1037 -0.0052 + 0.0039 0.0953 -0.0585 -0.0153 -0.2354 + 0.4729 -0.0044 0.0509 0.0024 -0.1621 + 0.0425 -0.2614 0.0669 0.0768 0.0924 + 0.1361 0.1539 0.4029 0.0690 0.0062 + -0.0370 0.0004 0.0063 0.0640 -0.0393 + -0.0062 + 292. (0.00132) RY ( 5) C 8 s( 5.73%)p 2.65( 15.18%)d13.23( 75.85%) + f 0.57( 3.24%) + 0.0000 -0.0006 0.2389 -0.0147 0.0022 + -0.0007 0.0960 0.1681 -0.0138 -0.1098 + 0.3090 -0.0031 -0.0472 0.0662 0.1204 + 0.0661 0.5962 0.1542 -0.4072 0.1101 + 0.1900 0.0553 -0.3781 0.0194 -0.0481 + 0.0314 0.0824 0.0122 -0.1240 0.0701 + -0.0429 + 293. (0.00118) RY ( 6) C 8 s( 4.47%)p 9.49( 42.46%)d11.36( 50.79%) + f 0.51( 2.28%) + 0.0000 -0.0007 0.2049 0.0524 0.0005 + -0.0195 -0.2191 0.5095 -0.0076 -0.1510 + -0.2527 -0.0046 0.1629 -0.0578 0.5288 + -0.0901 -0.0736 -0.0402 -0.0066 0.1295 + 0.1922 -0.3108 0.2268 -0.1069 0.0169 + -0.0382 -0.0540 0.0045 0.0015 0.1302 + -0.0337 + 294. (0.00086) RY ( 7) C 8 s( 13.36%)p 3.14( 41.88%)d 3.26( 43.51%) + f 0.09( 1.25%) + 0.0000 0.0079 -0.2540 0.2626 -0.0041 + -0.0082 -0.3243 0.1098 0.0076 0.2222 + 0.3810 0.0050 0.0528 -0.3227 0.3254 + 0.0627 -0.1100 0.0272 -0.0094 0.2714 + -0.2351 0.4058 -0.0324 0.1327 -0.0612 + -0.0119 0.0465 -0.0550 0.0491 0.0168 + 0.0278 + 295. (0.00069) RY ( 8) C 8 s( 6.20%)p 2.79( 17.29%)d12.04( 74.64%) + f 0.30( 1.86%) + 0.0000 0.0006 0.2075 0.1376 0.0003 + 0.0077 -0.0814 -0.1478 -0.0061 -0.0789 + 0.0809 0.0191 0.1400 -0.3341 0.0819 + -0.2141 0.1435 -0.2212 0.5531 -0.2501 + 0.1345 -0.1290 -0.3964 0.2531 0.0222 + 0.0612 0.0347 -0.0369 -0.0349 0.0084 + -0.1026 + 296. (0.00038) RY ( 9) C 8 s( 3.58%)p 3.81( 13.63%)d22.47( 80.33%) + f 0.69( 2.47%) + 0.0000 -0.0061 0.1853 -0.0255 0.0272 + -0.0013 -0.0868 -0.0617 -0.0051 0.2824 + 0.2027 0.0013 -0.0363 -0.0529 -0.0213 + 0.2310 -0.4321 0.2637 -0.1172 0.0473 + -0.1258 -0.5457 -0.3996 -0.0625 0.0395 + -0.0369 -0.1103 0.0479 -0.0633 0.0558 + 0.0137 + 297. (0.00030) RY (10) C 8 s( 7.51%)p 0.86( 6.47%)d10.85( 81.47%) + f 0.60( 4.54%) + 0.0000 -0.0070 0.0680 0.2646 0.0203 + -0.0042 0.0751 -0.1400 0.0123 0.0641 + 0.1521 -0.0124 -0.0879 -0.0652 -0.0290 + -0.2859 0.1748 -0.5458 -0.3303 0.0664 + -0.3650 -0.3480 0.1863 0.0353 0.0973 + -0.0247 -0.0934 0.0005 0.0181 0.0697 + 0.1464 + 298. (0.00022) RY (11) C 8 s( 6.44%)p 5.04( 32.43%)d 8.89( 57.21%) + f 0.61( 3.93%) + 0.0000 -0.0057 0.0325 0.2515 0.0034 + 0.0136 0.1071 0.5508 -0.0031 0.0333 + -0.0514 0.0008 -0.0500 0.0545 -0.4710 + -0.2537 -0.1395 -0.1503 0.1199 0.2743 + -0.0168 0.1245 -0.3134 -0.2007 -0.0502 + -0.0696 -0.0969 -0.0108 -0.0004 -0.1262 + -0.0804 + 299. (0.00021) RY (12) C 8 s( 13.87%)p 0.99( 13.77%)d 5.01( 69.45%) + f 0.21( 2.91%) + 0.0000 0.0012 0.3411 0.1487 0.0176 + -0.0017 -0.0779 0.0230 0.0034 -0.1014 + -0.3394 0.0043 0.0732 -0.0143 0.0108 + -0.2769 -0.0606 0.3669 -0.2315 -0.2789 + -0.5191 0.2029 -0.0872 0.1728 -0.0336 + 0.1078 0.0592 -0.0023 0.0581 -0.0038 + -0.0970 + 300. (0.00017) RY (13) C 8 s( 6.04%)p 4.31( 26.05%)d10.46( 63.21%) + f 0.78( 4.71%) + 0.0000 0.0049 0.0561 0.2383 -0.0219 + -0.0030 0.1049 -0.3681 -0.0004 -0.1248 + -0.2298 -0.0100 0.0686 -0.2019 -0.0087 + 0.0770 0.2539 0.2636 0.2147 0.5457 + -0.1548 -0.1362 0.0601 -0.3195 -0.1608 + -0.0594 0.0451 0.0088 0.0007 -0.0257 + -0.1220 + 301. (0.00011) RY (14) C 8 s( 41.14%)p 0.16( 6.42%)d 1.04( 42.78%) + f 0.23( 9.65%) + 0.0000 0.0046 -0.2193 0.6018 -0.0339 + 0.0007 0.0953 0.1507 0.0097 0.0799 + 0.0195 -0.0047 -0.0760 -0.1408 -0.1574 + 0.2131 0.1303 0.2436 -0.0788 -0.3640 + 0.2151 -0.2101 0.2021 0.1070 -0.0040 + -0.1052 0.0209 0.0335 0.2185 -0.0261 + -0.1883 + 302. (0.00007) RY (15) C 8 s( 11.31%)p 3.41( 38.52%)d 3.55( 40.12%) + f 0.89( 10.06%) + 303. (0.00004) RY (16) C 8 s( 2.95%)p14.06( 41.45%)d15.09( 44.50%) + f 3.76( 11.10%) + 304. (0.00002) RY (17) C 8 s( 17.07%)p 0.28( 4.78%)d 1.37( 23.34%) + f 3.21( 54.81%) + 305. (0.00002) RY (18) C 8 s( 3.81%)p 1.06( 4.02%)d22.88( 87.13%) + f 1.32( 5.04%) + 306. (0.00001) RY (19) C 8 s( 0.70%)p 7.94( 5.60%)d55.08( 38.80%) + f77.93( 54.90%) + 307. (0.00001) RY (20) C 8 s( 1.47%)p 2.46( 3.62%)d 6.28( 9.23%) + f58.26( 85.68%) + 308. (0.00001) RY (21) C 8 s( 0.59%)p 5.53( 3.27%)d22.13( 13.09%) + f99.99( 83.04%) + 309. (0.00000) RY (22) C 8 s( 0.73%)p 1.92( 1.40%)d 8.77( 6.42%) + f99.99( 91.44%) + 310. (0.00000) RY (23) C 8 s( 0.50%)p 6.43( 3.25%)d34.72( 17.52%) + f99.99( 78.73%) + 311. (0.00000) RY (24) C 8 s( 31.22%)p 0.03( 1.02%)d 0.10( 3.24%) + f 2.07( 64.52%) + 312. (0.00000) RY (25) C 8 s( 1.74%)p 0.37( 0.65%)d 4.42( 7.69%) + f51.73( 89.93%) + 313. (0.00000) RY (26) C 8 s( 66.08%)p 0.01( 0.50%)d 0.03( 1.77%) + f 0.48( 31.65%) + 314. (0.00244) RY ( 1) C 9 s( 0.45%)p99.99( 92.89%)d13.76( 6.22%) + f 0.98( 0.44%) + 0.0000 -0.0049 0.0670 -0.0029 0.0005 + 0.0197 0.4953 0.0648 -0.0077 -0.6980 + 0.0492 0.0064 0.4338 -0.0329 0.0680 + -0.1336 -0.0170 0.0838 -0.0138 0.0199 + -0.0317 -0.0409 0.0716 -0.1549 0.0129 + -0.0129 -0.0227 -0.0041 -0.0130 -0.0026 + -0.0583 + 315. (0.00143) RY ( 2) C 9 s( 0.22%)p99.99( 81.48%)d81.33( 17.97%) + f 1.50( 0.33%) + 0.0000 0.0052 0.0426 0.0192 -0.0023 + -0.0133 -0.0764 -0.0281 -0.0085 0.4128 + -0.0411 0.0033 0.7966 -0.0357 -0.0500 + 0.1834 0.1669 -0.2082 0.0646 0.0031 + -0.0989 0.1359 0.0037 -0.1998 0.0339 + 0.0169 -0.0353 -0.0195 0.0028 0.0146 + 0.0065 + 316. (0.00067) RY ( 3) C 9 s( 58.14%)p 0.07( 3.81%)d 0.56( 32.55%) + f 0.09( 5.49%) + 0.0000 -0.0039 0.7620 -0.0280 0.0049 + 0.0067 0.0425 -0.0450 0.0177 0.0878 + -0.0312 0.0179 -0.0872 -0.1316 0.0485 + 0.0713 -0.1705 0.0594 -0.3693 -0.1868 + 0.1076 0.2549 0.1311 -0.1431 -0.0822 + -0.0346 -0.0819 -0.0264 0.1555 -0.0439 + -0.1160 + 317. (0.00056) RY ( 4) C 9 s( 5.21%)p10.18( 53.08%)d 7.55( 39.36%) + f 0.45( 2.34%) + 0.0000 -0.0110 0.2184 0.0654 0.0045 + 0.0068 0.5427 -0.1240 -0.0092 0.4171 + 0.0561 -0.0170 0.0315 0.2061 0.2111 + -0.1498 -0.1905 0.0953 0.3012 0.2479 + 0.1511 -0.1923 -0.1500 0.2162 -0.0590 + -0.0319 0.1118 -0.0457 0.0044 0.0167 + -0.0635 + 318. (0.00038) RY ( 5) C 9 s( 0.58%)p51.58( 29.70%)d99.99( 62.96%) + f11.76( 6.77%) + 0.0000 -0.0047 0.0735 0.0033 0.0179 + 0.0145 -0.4010 -0.1327 0.0227 -0.2330 + -0.1146 -0.0103 0.2045 -0.0919 0.1425 + 0.2745 -0.3308 -0.0502 0.0731 0.1373 + 0.4673 -0.3679 -0.2053 0.0436 -0.1300 + 0.0859 0.0971 0.0969 0.1018 -0.0816 + -0.0870 + 319. (0.00024) RY ( 6) C 9 s( 4.94%)p 2.61( 12.91%)d13.74( 67.96%) + f 2.87( 14.19%) + 0.0000 -0.0009 0.2216 0.0098 0.0156 + 0.0052 -0.2039 0.1779 0.0033 -0.1504 + 0.0180 -0.0131 -0.0588 0.1710 0.2838 + -0.0531 0.1704 0.0612 0.4506 -0.1753 + -0.0835 0.3801 -0.4021 -0.1285 -0.0178 + 0.1459 0.2467 0.1056 -0.0888 0.1055 + -0.1712 + 320. (0.00015) RY ( 7) C 9 s( 5.89%)p 2.60( 15.30%)d12.61( 74.29%) + f 0.77( 4.52%) + 0.0000 0.0023 0.2426 -0.0061 0.0027 + -0.0135 0.1981 -0.0389 -0.0095 -0.1036 + -0.2268 0.0162 -0.2097 0.0743 -0.1248 + 0.3519 0.5702 -0.3223 0.2374 -0.0833 + 0.1297 -0.2932 0.0877 -0.0253 0.1187 + 0.0282 -0.0131 -0.0892 0.1202 -0.0867 + 0.0159 + 321. (0.00010) RY ( 8) C 9 s( 2.43%)p 9.55( 23.21%)d22.96( 55.79%) + f 7.64( 18.57%) + 0.0000 -0.0021 0.0063 0.1501 0.0416 + 0.0100 -0.0281 0.4302 -0.0080 0.0113 + 0.0067 -0.0014 -0.0166 0.2136 0.2001 + 0.2532 -0.2126 -0.1715 -0.0791 0.0353 + -0.5055 -0.2424 0.2264 0.0782 -0.1302 + 0.0287 0.1551 0.0270 0.2607 0.0323 + -0.2722 + 322. (0.00008) RY ( 9) C 9 s( 1.26%)p22.47( 28.36%)d32.07( 40.48%) + f23.69( 29.90%) + 323. (0.00006) RY (10) C 9 s( 6.30%)p 2.74( 17.24%)d11.01( 69.37%) + f 1.13( 7.09%) + 324. (0.00004) RY (11) C 9 s( 2.03%)p 3.78( 7.67%)d40.08( 81.41%) + f 4.38( 8.89%) + 325. (0.00003) RY (12) C 9 s( 0.21%)p99.99( 57.10%)d97.27( 20.25%) + f99.99( 22.45%) + 326. (0.00001) RY (13) C 9 s( 31.85%)p 0.45( 14.28%)d 1.41( 45.06%) + f 0.28( 8.81%) + 327. (0.00001) RY (14) C 9 s( 4.84%)p 6.39( 30.92%)d 3.11( 15.06%) + f10.17( 49.19%) + 328. (0.00001) RY (15) C 9 s( 13.79%)p 2.54( 35.07%)d 2.83( 39.00%) + f 0.88( 12.14%) + 329. (0.00001) RY (16) C 9 s( 8.14%)p 1.31( 10.70%)d 2.57( 20.92%) + f 7.40( 60.24%) + 330. (0.00001) RY (17) C 9 s( 32.34%)p 0.51( 16.39%)d 0.67( 21.71%) + f 0.91( 29.56%) + 331. (0.00000) RY (18) C 9 s( 4.30%)p 1.97( 8.46%)d12.42( 53.38%) + f 7.88( 33.86%) + 332. (0.00000) RY (19) C 9 s( 7.29%)p 3.66( 26.65%)d 4.61( 33.59%) + f 4.46( 32.47%) + 333. (0.00000) RY (20) C 9 s( 6.95%)p 0.31( 2.13%)d 2.77( 19.21%) + f10.32( 71.71%) + 334. (0.00000) RY (21) C 9 s( 4.75%)p 4.37( 20.75%)d10.94( 51.95%) + f 4.75( 22.56%) + 335. (0.00000) RY (22) C 9 s( 1.92%)p 0.61( 1.17%)d27.52( 52.90%) + f22.90( 44.02%) + 336. (0.00000) RY (23) C 9 s( 29.90%)p 0.02( 0.67%)d 1.32( 39.51%) + f 1.00( 29.92%) + 337. (0.00000) RY (24) C 9 s( 8.79%)p 0.81( 7.15%)d 0.62( 5.45%) + f 8.94( 78.61%) + 338. (0.00000) RY (25) C 9 s( 16.16%)p 0.19( 3.10%)d 1.13( 18.34%) + f 3.86( 62.41%) + 339. (0.00000) RY (26) C 9 s( 41.40%)p 0.01( 0.30%)d 0.36( 14.85%) + f 1.05( 43.45%) + 340. (0.00181) RY ( 1) C 10 s( 2.39%)p36.49( 87.20%)d 3.98( 9.51%) + f 0.37( 0.89%) + 0.0000 -0.0044 0.1522 0.0265 -0.0032 + 0.0179 0.5941 -0.1029 0.0149 0.5236 + -0.0599 -0.0099 -0.4786 0.0310 -0.1234 + 0.1460 0.0434 -0.0248 -0.0104 0.0176 + -0.1091 0.0661 0.1491 -0.1311 -0.0058 + 0.0210 0.0403 0.0169 -0.0513 -0.0009 + 0.0626 + 341. (0.00125) RY ( 2) C 10 s( 3.67%)p16.89( 61.99%)d 9.19( 33.71%) + f 0.17( 0.62%) + 0.0000 0.0043 0.1910 0.0125 0.0059 + -0.0130 -0.4663 0.0141 -0.0020 -0.0834 + 0.0478 -0.0146 -0.6212 0.0823 0.0331 + -0.2467 -0.0721 -0.3354 -0.1626 0.0065 + -0.0377 -0.2907 0.1336 -0.1650 -0.0463 + -0.0249 0.0222 0.0338 0.0177 0.0130 + 0.0365 + 342. (0.00053) RY ( 3) C 10 s( 0.24%)p99.99( 84.78%)d59.71( 14.12%) + f 3.66( 0.87%) + 0.0000 -0.0009 -0.0022 0.0485 -0.0023 + 0.0145 -0.4272 -0.0774 -0.0234 0.7406 + 0.1904 -0.0055 0.2712 0.0087 -0.0892 + 0.0184 0.0092 0.1548 -0.0513 -0.1801 + 0.0925 -0.1997 -0.0452 -0.1527 0.0073 + -0.0208 0.0239 -0.0557 0.0289 0.0460 + 0.0393 + 343. (0.00031) RY ( 4) C 10 s( 8.77%)p 2.02( 17.70%)d 7.76( 68.07%) + f 0.62( 5.46%) + 0.0000 0.0032 0.2881 -0.0679 -0.0094 + -0.0163 0.1077 0.1185 -0.0116 0.1670 + 0.0568 -0.0193 0.3435 0.0381 0.1678 + -0.1274 -0.2087 -0.4819 -0.4822 0.0671 + 0.0511 0.2844 0.1579 0.1231 -0.1695 + 0.0004 0.0352 0.0487 0.0549 -0.1082 + -0.0868 + 344. (0.00018) RY ( 5) C 10 s( 12.52%)p 1.31( 16.44%)d 5.37( 67.30%) + f 0.30( 3.73%) + 0.0000 0.0011 0.3509 -0.0435 -0.0144 + -0.0200 0.2460 0.1336 0.0117 -0.1703 + -0.0508 -0.0076 0.2215 -0.0691 0.2219 + 0.0458 -0.1491 0.1787 -0.0263 -0.3979 + -0.1847 -0.5297 0.2125 -0.2205 0.0241 + 0.0722 0.1277 0.0690 0.0666 0.0720 + -0.0295 + 345. (0.00012) RY ( 6) C 10 s( 12.50%)p 2.02( 25.32%)d 2.96( 37.07%) + f 2.01( 25.11%) + 0.0000 -0.0114 0.2948 0.1947 0.0093 + -0.0007 0.0832 -0.0606 -0.0037 0.0560 + 0.0428 0.0095 0.0450 -0.4853 0.1332 + -0.0674 0.0749 -0.1626 0.0279 0.2175 + -0.0348 -0.1604 -0.4896 0.0403 0.1680 + -0.0983 -0.2644 0.2625 0.0264 0.1103 + 0.2480 + 346. (0.00009) RY ( 7) C 10 s( 0.80%)p 9.40( 7.48%)d99.99( 82.66%) + f11.39( 9.06%) + 347. (0.00005) RY ( 8) C 10 s( 29.42%)p 0.88( 25.82%)d 1.31( 38.62%) + f 0.21( 6.14%) + 348. (0.00004) RY ( 9) C 10 s( 1.32%)p11.05( 14.57%)d58.18( 76.72%) + f 5.61( 7.39%) + 349. (0.00003) RY (10) C 10 s( 25.11%)p 1.34( 33.58%)d 1.17( 29.47%) + f 0.47( 11.84%) + 350. (0.00002) RY (11) C 10 s( 17.15%)p 2.38( 40.74%)d 2.07( 35.48%) + f 0.39( 6.63%) + 351. (0.00002) RY (12) C 10 s( 0.27%)p57.31( 15.39%)d99.99( 65.32%) + f70.83( 19.02%) + 352. (0.00001) RY (13) C 10 s( 14.76%)p 1.90( 28.04%)d 3.63( 53.61%) + f 0.24( 3.59%) + 353. (0.00001) RY (14) C 10 s( 16.57%)p 2.09( 34.58%)d 2.50( 41.39%) + f 0.45( 7.46%) + 354. (0.00001) RY (15) C 10 s( 25.73%)p 0.27( 6.85%)d 1.90( 48.78%) + f 0.72( 18.64%) + 355. (0.00000) RY (16) C 10 s( 7.92%)p 1.13( 8.96%)d 6.36( 50.35%) + f 4.14( 32.77%) + 356. (0.00000) RY (17) C 10 s( 1.44%)p 7.72( 11.13%)d21.13( 30.47%) + f39.49( 56.95%) + 357. (0.00000) RY (18) C 10 s( 7.42%)p 4.78( 35.52%)d 4.03( 29.91%) + f 3.66( 27.15%) + 358. (0.00000) RY (19) C 10 s( 9.76%)p 1.06( 10.39%)d 2.87( 28.03%) + f 5.31( 51.82%) + 359. (0.00000) RY (20) C 10 s( 27.81%)p 0.17( 4.82%)d 1.52( 42.34%) + f 0.90( 25.03%) + 360. (0.00000) RY (21) C 10 s( 18.31%)p 0.29( 5.36%)d 0.24( 4.31%) + f 3.93( 72.03%) + 361. (0.00000) RY (22) C 10 s( 6.84%)p 1.64( 11.21%)d 1.76( 12.03%) + f10.23( 69.92%) + 362. (0.00000) RY (23) C 10 s( 3.08%)p 1.35( 4.16%)d 6.98( 21.45%) + f23.19( 71.31%) + 363. (0.00000) RY (24) C 10 s( 9.91%)p 0.69( 6.88%)d 1.24( 12.24%) + f 7.17( 70.97%) + 364. (0.00000) RY (25) C 10 s( 31.24%)p 0.03( 1.00%)d 1.02( 31.99%) + f 1.14( 35.76%) + 365. (0.00000) RY (26) C 10 s( 5.11%)p 0.09( 0.47%)d 6.78( 34.66%) + f11.68( 59.75%) + 366. (0.00253) RY ( 1) C 11 s( 0.01%)p 1.00( 90.71%)d 0.10( 8.95%) + f 0.00( 0.34%) + 0.0000 0.0034 0.0068 0.0029 -0.0004 + -0.0033 0.3652 -0.0492 -0.0140 -0.7592 + 0.0076 -0.0127 -0.4382 0.0501 0.0125 + 0.0271 0.0205 0.0554 0.0851 -0.1018 + -0.0238 -0.2568 -0.0273 0.0167 -0.0268 + 0.0033 -0.0159 0.0389 -0.0035 -0.0289 + -0.0049 + 367. (0.00146) RY ( 2) C 11 s( 13.35%)p 4.88( 65.15%)d 1.55( 20.72%) + f 0.06( 0.79%) + 0.0000 0.0012 0.3645 -0.0251 0.0040 + -0.0044 0.2558 0.0008 -0.0133 -0.2613 + -0.0475 0.0150 0.7018 -0.1501 0.0257 + 0.0880 -0.1218 -0.1211 -0.1292 0.2237 + 0.0378 -0.2646 0.1756 -0.0149 0.0404 + 0.0111 -0.0369 -0.0281 0.0193 -0.0297 + -0.0519 + 368. (0.00067) RY ( 3) C 11 s( 16.27%)p 4.54( 73.81%)d 0.58( 9.44%) + f 0.03( 0.47%) + 0.0000 -0.0057 0.3964 0.0741 -0.0074 + -0.0117 0.6759 -0.2125 -0.0012 0.4342 + -0.0041 0.0000 -0.1538 0.1543 -0.0183 + 0.0418 0.1858 -0.0927 0.0698 -0.0796 + 0.1423 0.0834 -0.1040 -0.0011 -0.0340 + -0.0326 0.0128 0.0173 0.0015 -0.0450 + -0.0047 + 369. (0.00040) RY ( 4) C 11 s( 1.00%)p30.18( 30.24%)d65.84( 65.96%) + f 2.79( 2.80%) + 0.0000 -0.0026 -0.0502 0.0856 -0.0130 + 0.0057 0.1463 -0.3656 0.0116 -0.0420 + 0.0773 0.0016 0.0234 -0.3727 -0.1810 + -0.0091 -0.5099 0.2910 -0.2869 -0.0893 + -0.0524 0.2673 -0.3129 -0.1403 -0.0230 + -0.0236 0.0421 -0.0263 -0.1317 0.0071 + 0.0838 + 370. (0.00019) RY ( 5) C 11 s( 15.59%)p 1.69( 26.37%)d 3.46( 53.99%) + f 0.26( 4.05%) + 0.0000 0.0033 0.3570 -0.1680 -0.0128 + 0.0124 -0.1233 0.0156 -0.0176 0.1710 + 0.3737 0.0047 -0.2314 -0.1592 -0.2637 + -0.4708 -0.1894 0.1164 0.0620 0.0468 + -0.0160 -0.3649 0.2375 0.0593 0.0226 + 0.1019 -0.1126 0.0721 -0.0203 0.0838 + 0.0659 + 371. (0.00015) RY ( 6) C 11 s( 0.96%)p19.74( 19.04%)d76.78( 74.03%) + f 6.19( 5.97%) + 0.0000 -0.0018 0.0981 0.0049 -0.0004 + 0.0038 -0.0364 -0.1131 0.0041 -0.2034 + 0.2974 0.0041 0.1899 0.1017 -0.2276 + -0.3015 0.5444 -0.0579 -0.2046 -0.0541 + -0.3707 0.2180 -0.1867 -0.1827 0.0701 + -0.0382 0.0778 -0.0722 0.1132 0.1606 + 0.0586 + 372. (0.00012) RY ( 7) C 11 s( 8.94%)p 1.75( 15.62%)d 6.54( 58.46%) + f 1.90( 16.98%) + 0.0000 -0.0073 -0.1990 0.2211 0.0288 + -0.0142 0.2151 0.1964 0.0101 0.0730 + -0.1659 -0.0057 0.1648 0.1050 0.2569 + -0.5227 -0.0027 0.3859 0.0891 0.1187 + -0.0257 -0.1763 -0.2010 -0.0480 -0.0883 + -0.0515 0.1239 0.0823 -0.1371 0.2149 + -0.2689 + 373. (0.00008) RY ( 8) C 11 s( 12.85%)p 1.35( 17.32%)d 4.54( 58.34%) + f 0.89( 11.49%) + 374. (0.00006) RY ( 9) C 11 s( 14.68%)p 0.96( 14.04%)d 3.99( 58.51%) + f 0.87( 12.77%) + 375. (0.00004) RY (10) C 11 s( 10.69%)p 2.78( 29.72%)d 4.57( 48.83%) + f 1.01( 10.76%) + 376. (0.00004) RY (11) C 11 s( 7.93%)p 4.06( 32.21%)d 5.18( 41.09%) + f 2.37( 18.77%) + 377. (0.00002) RY (12) C 11 s( 23.58%)p 0.88( 20.81%)d 2.14( 50.55%) + f 0.21( 5.06%) + 378. (0.00001) RY (13) C 11 s( 2.70%)p10.05( 27.11%)d23.65( 63.84%) + f 2.35( 6.35%) + 379. (0.00001) RY (14) C 11 s( 41.08%)p 0.55( 22.64%)d 0.51( 20.99%) + f 0.37( 15.30%) + 380. (0.00001) RY (15) C 11 s( 4.05%)p 4.65( 18.82%)d 6.01( 24.34%) + f13.04( 52.79%) + 381. (0.00000) RY (16) C 11 s( 5.43%)p 6.84( 37.18%)d 6.86( 37.27%) + f 3.70( 20.11%) + 382. (0.00000) RY (17) C 11 s( 0.98%)p 2.10( 2.05%)d28.66( 28.01%) + f70.58( 68.97%) + 383. (0.00000) RY (18) C 11 s( 2.97%)p 3.23( 9.59%)d 7.44( 22.09%) + f22.00( 65.35%) + 384. (0.00000) RY (19) C 11 s( 9.68%)p 3.16( 30.53%)d 2.46( 23.80%) + f 3.72( 36.00%) + 385. (0.00000) RY (20) C 11 s( 30.64%)p 0.04( 1.35%)d 0.14( 4.25%) + f 2.08( 63.77%) + 386. (0.00000) RY (21) C 11 s( 24.24%)p 0.15( 3.70%)d 1.49( 36.03%) + f 1.49( 36.03%) + 387. (0.00000) RY (22) C 11 s( 1.44%)p 0.39( 0.56%)d33.38( 47.95%) + f34.84( 50.05%) + 388. (0.00000) RY (23) C 11 s( 17.36%)p 0.20( 3.51%)d 2.28( 39.54%) + f 2.28( 39.59%) + 389. (0.00000) RY (24) C 11 s( 2.85%)p 1.61( 4.60%)d20.87( 59.59%) + f11.54( 32.96%) + 390. (0.00000) RY (25) C 11 s( 14.10%)p 0.07( 1.00%)d 1.96( 27.61%) + f 4.06( 57.29%) + 391. (0.00000) RY (26) C 11 s( 16.67%)p 0.16( 2.71%)d 0.93( 15.47%) + f 3.91( 65.15%) + 392. (0.00282) RY ( 1) O 12 s( 0.09%)p99.99( 98.40%)d15.76( 1.42%) + f 0.94( 0.08%) + 0.0000 -0.0004 0.0298 -0.0032 0.0000 + 0.0139 -0.9016 0.0354 -0.0024 -0.1772 + 0.0170 -0.0051 0.3715 -0.0095 0.0660 + -0.0194 -0.0113 0.0640 0.0015 0.0249 + 0.0081 0.0368 -0.0290 -0.0486 -0.0106 + -0.0034 0.0072 0.0130 0.0058 -0.0209 + -0.0059 + 393. (0.00114) RY ( 2) O 12 s( 3.89%)p21.28( 82.69%)d 3.30( 12.83%) + f 0.15( 0.59%) + 0.0000 0.0078 0.1869 -0.0622 0.0018 + 0.0031 -0.3241 0.0179 -0.0139 -0.0920 + -0.0069 -0.0024 -0.8431 0.0453 0.0759 + -0.0082 0.0426 0.0558 -0.0757 -0.0603 + 0.1341 0.1255 0.2399 0.1300 0.0613 + 0.0343 -0.0115 0.0259 0.0087 -0.0029 + -0.0094 + 394. (0.00033) RY ( 3) O 12 s( 72.03%)p 0.27( 19.75%)d 0.10( 6.93%) + f 0.02( 1.28%) + 0.0000 0.0004 0.8175 0.2275 0.0153 + 0.0014 0.0138 -0.0441 0.0020 0.4164 + -0.0373 0.0019 0.1331 0.0535 0.1805 + -0.0148 -0.0129 -0.0068 -0.0545 0.0221 + 0.0352 0.0987 -0.1084 0.1008 -0.0483 + -0.0190 0.0394 -0.0710 0.0132 -0.0544 + -0.0194 + 395. (0.00022) RY ( 4) O 12 s( 17.75%)p 3.95( 70.21%)d 0.62( 11.06%) + f 0.05( 0.97%) + 0.0000 0.0060 0.4209 -0.0143 -0.0120 + 0.0070 0.2150 -0.0588 -0.0215 -0.7774 + 0.1624 -0.0038 0.1455 0.0018 -0.1878 + -0.1248 -0.0060 -0.0054 0.0314 0.1066 + 0.1164 0.0530 0.1736 0.0296 -0.0018 + -0.0039 0.0524 -0.0152 -0.0727 -0.0071 + 0.0375 + 396. (0.00020) RY ( 5) O 12 s( 3.36%)p 3.39( 11.39%)d24.08( 80.90%) + f 1.30( 4.36%) + 0.0000 0.0029 -0.0428 0.1779 0.0108 + 0.0081 -0.0020 -0.0070 0.0161 -0.2257 + -0.2013 0.0331 -0.1340 0.0543 -0.1386 + -0.1151 -0.3513 0.0850 -0.3229 -0.2050 + -0.0365 0.1446 -0.6742 0.1511 -0.0976 + -0.0665 -0.1512 -0.0055 -0.0747 -0.0063 + -0.0333 + 397. (0.00016) RY ( 6) O 12 s( 0.37%)p36.93( 13.62%)d99.99( 83.21%) + f 7.59( 2.80%) + 0.0000 -0.0024 0.0352 0.0492 0.0044 + 0.0019 -0.0981 0.1946 0.0169 0.2933 + 0.0439 -0.0047 -0.0128 -0.0148 -0.8268 + -0.2543 -0.1196 0.0800 0.1482 0.0670 + 0.0703 0.1346 0.1166 0.0088 -0.0166 + 0.0472 0.0706 0.0057 -0.0942 0.0684 + -0.0831 + 398. (0.00011) RY ( 7) O 12 s( 0.14%)p68.21( 9.88%)d99.99( 87.67%) + f15.92( 2.31%) + 0.0000 -0.0109 -0.0207 0.0273 -0.0124 + -0.0087 -0.0257 -0.0784 0.0549 0.0467 + 0.1908 -0.0155 0.0305 0.2217 -0.1838 + 0.0376 0.2836 -0.0619 -0.7266 0.1772 + -0.4211 0.0284 0.1404 0.0014 0.0375 + 0.0282 0.0098 -0.0226 -0.0681 -0.0614 + 0.1088 + 399. (0.00007) RY ( 8) O 12 s( 3.00%)p 1.04( 3.11%)d29.80( 89.47%) + f 1.47( 4.42%) + 400. (0.00005) RY ( 9) O 12 s( 11.24%)p 2.38( 26.76%)d 4.95( 55.63%) + f 0.57( 6.37%) + 401. (0.00005) RY (10) O 12 s( 0.76%)p16.74( 12.73%)d99.99( 83.85%) + f 3.50( 2.66%) + 402. (0.00002) RY (11) O 12 s( 0.19%)p92.12( 17.92%)d99.99( 77.75%) + f21.27( 4.14%) + 403. (0.00001) RY (12) O 12 s( 62.61%)p 0.07( 4.34%)d 0.45( 28.03%) + f 0.08( 5.01%) + 404. (0.00001) RY (13) O 12 s( 1.09%)p50.97( 55.70%)d33.96( 37.12%) + f 5.57( 6.09%) + 405. (0.00000) RY (14) O 12 s( 2.95%)p20.52( 60.51%)d 7.78( 22.94%) + f 4.62( 13.61%) + 406. (0.00000) RY (15) O 12 s( 1.44%)p39.47( 56.88%)d 8.71( 12.54%) + f20.22( 29.13%) + 407. (0.00000) RY (16) O 12 s( 1.41%)p 2.24( 3.16%)d10.99( 15.48%) + f56.73( 79.95%) + 408. (0.00000) RY (17) O 12 s( 1.47%)p11.53( 16.99%)d28.00( 41.27%) + f27.32( 40.26%) + 409. (0.00000) RY (18) O 12 s( 25.88%)p 0.03( 0.86%)d 1.61( 41.57%) + f 1.22( 31.70%) + 410. (0.00000) RY (19) O 12 s( 2.96%)p 0.53( 1.57%)d12.46( 36.89%) + f19.78( 58.57%) + 411. (0.00000) RY (20) O 12 s( 5.05%)p 1.37( 6.91%)d 4.40( 22.24%) + f13.03( 65.80%) + 412. (0.00000) RY (21) O 12 s( 16.21%)p 0.04( 0.66%)d 1.27( 20.66%) + f 3.85( 62.47%) + 413. (0.00000) RY (22) O 12 s( 6.08%)p 0.16( 0.96%)d 4.22( 25.67%) + f11.07( 67.30%) + 414. (0.00000) RY (23) O 12 s( 7.38%)p 0.48( 3.51%)d 2.05( 15.16%) + f10.02( 73.94%) + 415. (0.00000) RY (24) O 12 s( 39.76%)p 0.03( 1.04%)d 0.14( 5.49%) + f 1.35( 53.71%) + 416. (0.00000) RY (25) O 12 s( 2.95%)p 1.28( 3.76%)d16.48( 48.64%) + f15.13( 44.64%) + 417. (0.00000) RY (26) O 12 s( 10.00%)p 1.75( 17.51%)d 3.47( 34.67%) + f 3.78( 37.82%) + 418. (0.00316) RY ( 1) C 13 s( 13.66%)p 5.23( 71.40%)d 1.06( 14.42%) + f 0.04( 0.52%) + 0.0000 0.0205 0.3652 0.0509 -0.0124 + -0.0167 -0.1929 0.0061 0.0416 0.5742 + -0.0578 -0.0385 -0.5724 0.1123 0.1976 + 0.0858 0.0293 0.0479 -0.1460 -0.0597 + 0.2055 0.0790 0.1396 -0.0420 -0.0345 + 0.0086 0.0299 0.0111 0.0218 -0.0410 + 0.0278 + 419. (0.00228) RY ( 2) C 13 s( 3.64%)p 5.07( 18.45%)d21.07( 76.66%) + f 0.35( 1.26%) + 0.0000 0.0044 0.1907 0.0028 -0.0008 + -0.0245 -0.0178 0.4177 0.0005 -0.0176 + 0.0452 0.0003 -0.0620 0.0539 -0.6745 + -0.0128 0.3690 0.0834 0.1816 0.0409 + 0.3338 -0.0533 -0.1170 0.0760 0.0142 + 0.0283 -0.0449 -0.0128 -0.0011 0.0491 + 0.0834 + 420. (0.00153) RY ( 3) C 13 s( 0.56%)p99.99( 76.54%)d38.65( 21.61%) + f 2.31( 1.29%) + 0.0000 -0.0053 0.0531 0.0523 0.0043 + -0.0147 0.3876 0.0841 -0.0226 0.4624 + 0.1942 0.0057 0.5910 0.0805 0.0142 + 0.0979 -0.0629 0.0074 -0.2865 0.0562 + 0.2890 -0.0190 0.1179 -0.1389 0.0592 + 0.0000 0.0062 0.0893 0.0016 0.0099 + 0.0359 + 421. (0.00069) RY ( 4) C 13 s( 0.33%)p99.99( 42.82%)d99.99( 54.30%) + f 7.62( 2.55%) + 0.0000 -0.0078 0.0249 0.0411 -0.0313 + -0.0124 0.4575 -0.0520 0.0080 0.2492 + 0.0406 -0.0021 -0.1387 -0.3646 0.0992 + 0.1879 -0.1537 0.1390 0.5314 0.0161 + -0.0092 -0.1243 -0.3850 0.0920 -0.0880 + 0.0689 0.0059 -0.0436 0.0974 -0.0379 + 0.0113 + 422. (0.00046) RY ( 5) C 13 s( 2.28%)p29.83( 68.08%)d11.44( 26.11%) + f 1.55( 3.53%) + 0.0000 -0.0069 0.1287 -0.0696 -0.0372 + 0.0086 -0.5830 -0.0689 0.0016 0.3096 + -0.1833 0.0091 0.4267 -0.1561 0.0654 + -0.0487 0.1527 -0.1611 0.2471 0.2404 + -0.0787 -0.0100 -0.2466 -0.1388 -0.1550 + -0.0073 -0.0197 -0.0505 0.0560 -0.0712 + 0.0074 + 423. (0.00031) RY ( 6) C 13 s( 27.87%)p 0.43( 12.12%)d 1.95( 54.29%) + f 0.21( 5.72%) + 0.0000 0.0009 0.5260 -0.0418 0.0186 + -0.0101 -0.1362 0.0309 0.0181 -0.2640 + -0.0108 0.0150 0.1673 -0.0564 0.0847 + 0.1543 -0.3488 0.2117 -0.1861 0.0096 + 0.1104 0.2598 -0.3055 0.3710 0.1518 + 0.0302 -0.1137 0.1260 -0.0253 -0.0232 + 0.0569 + 424. (0.00011) RY ( 7) C 13 s( 7.83%)p 5.04( 39.46%)d 5.86( 45.88%) + f 0.87( 6.83%) + 0.0000 0.0017 -0.1485 0.2341 0.0376 + -0.0029 -0.3275 -0.1785 0.0181 -0.1285 + 0.4762 -0.0026 0.0714 0.0825 0.1710 + 0.2574 0.0899 0.0270 0.2533 -0.3776 + 0.3727 -0.0765 -0.0276 -0.0473 0.1835 + -0.0812 0.0469 0.0426 0.1547 -0.0098 + 0.0000 + 425. (0.00008) RY ( 8) C 13 s( 6.93%)p 2.81( 19.50%)d 8.25( 57.19%) + f 2.36( 16.39%) + 426. (0.00006) RY ( 9) C 13 s( 5.60%)p 1.20( 6.72%)d15.34( 85.83%) + f 0.33( 1.85%) + 427. (0.00003) RY (10) C 13 s( 10.08%)p 3.65( 36.76%)d 4.19( 42.18%) + f 1.09( 10.98%) + 428. (0.00001) RY (11) C 13 s( 8.06%)p 0.52( 4.19%)d 8.07( 65.05%) + f 2.82( 22.71%) + 429. (0.00001) RY (12) C 13 s( 9.07%)p 4.96( 45.01%)d 4.74( 42.95%) + f 0.33( 2.97%) + 430. (0.00001) RY (13) C 13 s( 9.95%)p 2.33( 23.21%)d 5.50( 54.71%) + f 1.22( 12.13%) + 431. (0.00001) RY (14) C 13 s( 17.63%)p 0.88( 15.48%)d 3.54( 62.37%) + f 0.26( 4.51%) + 432. (0.00000) RY (15) C 13 s( 26.84%)p 0.68( 18.32%)d 1.65( 44.31%) + f 0.39( 10.54%) + 433. (0.00000) RY (16) C 13 s( 8.74%)p 2.27( 19.84%)d 3.53( 30.84%) + f 4.65( 40.58%) + 434. (0.00000) RY (17) C 13 s( 26.66%)p 0.99( 26.35%)d 0.91( 24.17%) + f 0.86( 22.83%) + 435. (0.00000) RY (18) C 13 s( 29.62%)p 0.09( 2.72%)d 0.83( 24.72%) + f 1.45( 42.94%) + 436. (0.00000) RY (19) C 13 s( 5.58%)p 0.06( 0.35%)d 3.80( 21.17%) + f13.07( 72.89%) + 437. (0.00000) RY (20) C 13 s( 27.99%)p 0.56( 15.64%)d 0.49( 13.58%) + f 1.53( 42.78%) + 438. (0.00000) RY (21) C 13 s( 8.14%)p 1.05( 8.59%)d 1.81( 14.77%) + f 8.41( 68.50%) + 439. (0.00000) RY (22) C 13 s( 8.13%)p 0.28( 2.30%)d 4.99( 40.63%) + f 6.02( 48.93%) + 440. (0.00000) RY (23) C 13 s( 15.48%)p 0.89( 13.83%)d 1.59( 24.66%) + f 2.97( 46.03%) + 441. (0.00000) RY (24) C 13 s( 1.54%)p 2.34( 3.60%)d19.23( 29.57%) + f42.46( 65.29%) + 442. (0.00000) RY (25) C 13 s( 7.66%)p 1.14( 8.74%)d 1.60( 12.26%) + f 9.31( 71.34%) + 443. (0.00000) RY (26) C 13 s( 10.14%)p 0.05( 0.49%)d 1.51( 15.29%) + f 7.30( 74.08%) + 444. (0.00319) RY ( 1) C 14 s( 13.67%)p 5.27( 71.99%)d 1.01( 13.81%) + f 0.04( 0.53%) + 0.0000 0.0211 0.3672 0.0354 -0.0139 + 0.0146 0.2430 0.0327 0.0574 0.7748 + -0.1065 0.0108 0.1992 -0.0691 -0.1383 + -0.0372 0.1142 0.0763 0.2702 0.0383 + 0.0887 0.0584 -0.0717 -0.0885 -0.0093 + -0.0281 0.0191 -0.0555 0.0204 0.0232 + 0.0082 + 445. (0.00214) RY ( 2) C 14 s( 4.47%)p 3.33( 14.88%)d17.74( 79.21%) + f 0.32( 1.44%) + 0.0000 0.0066 0.2111 0.0068 0.0011 + 0.0251 -0.0003 -0.3660 0.0028 0.0488 + 0.0159 -0.0007 0.0704 -0.0815 0.8113 + 0.0507 -0.0475 0.0675 -0.0834 0.0217 + 0.3216 -0.0677 -0.0006 0.0957 0.0441 + -0.0045 -0.0197 0.0019 -0.0550 -0.0414 + 0.0854 + 446. (0.00144) RY ( 3) C 14 s( 0.15%)p99.99( 67.90%)d99.99( 30.46%) + f 9.89( 1.49%) + 0.0000 -0.0030 0.0061 0.0368 0.0100 + 0.0164 -0.3016 -0.0761 -0.0205 0.0817 + 0.1275 0.0100 -0.7122 -0.2267 0.0143 + -0.0672 -0.0475 0.0494 0.4582 -0.1374 + 0.0943 0.0567 -0.2254 -0.0587 0.0152 + 0.0162 -0.1073 -0.0472 -0.0148 -0.0090 + -0.0184 + 447. (0.00066) RY ( 4) C 14 s( 0.88%)p43.88( 38.82%)d65.03( 57.53%) + f 3.12( 2.76%) + 0.0000 -0.0113 0.0910 -0.0055 -0.0202 + 0.0127 -0.3160 0.1599 0.0059 0.2763 + 0.2053 -0.0033 -0.2417 0.2928 -0.1601 + -0.1253 -0.0177 0.2393 -0.5323 -0.0499 + 0.3839 -0.0732 0.1582 0.1131 0.0194 + -0.1309 0.0828 -0.0450 0.0293 -0.0058 + 0.0183 + 448. (0.00046) RY ( 5) C 14 s( 5.98%)p12.62( 75.45%)d 2.88( 17.19%) + f 0.23( 1.39%) + 0.0000 -0.0050 0.2069 -0.1301 0.0023 + -0.0083 0.6766 0.0742 -0.0051 -0.1042 + -0.1056 -0.0138 -0.4919 0.1640 0.0562 + -0.0278 0.1346 -0.1934 -0.2099 -0.1450 + 0.0062 0.1777 -0.0646 0.1076 0.0643 + 0.0016 0.0711 -0.0202 0.0550 0.0183 + 0.0304 + 449. (0.00031) RY ( 6) C 14 s( 23.89%)p 0.44( 10.49%)d 2.42( 57.80%) + f 0.33( 7.82%) + 0.0000 0.0015 0.4877 0.0176 0.0263 + 0.0120 0.0299 -0.0064 0.0073 -0.3150 + 0.0116 -0.0199 0.0594 0.0220 -0.2254 + 0.0072 -0.3136 0.3033 -0.0132 0.4119 + 0.0769 0.1075 -0.3570 0.1483 0.1098 + 0.0145 -0.2509 0.0264 -0.0386 0.0239 + 0.0160 + 450. (0.00014) RY ( 7) C 14 s( 6.57%)p 6.94( 45.64%)d 6.59( 43.31%) + f 0.68( 4.47%) + 0.0000 -0.0024 0.2279 -0.1145 -0.0263 + -0.0001 -0.3586 -0.1151 -0.0153 0.1615 + -0.3954 0.0098 -0.0757 0.3551 0.0786 + 0.2426 -0.2119 -0.1169 -0.0287 -0.1605 + -0.4667 0.0700 -0.0752 0.2337 0.0460 + -0.0044 0.1494 -0.0402 -0.1101 0.0671 + -0.0450 + 451. (0.00007) RY ( 8) C 14 s( 12.99%)p 1.40( 18.15%)d 3.67( 47.60%) + f 1.64( 21.26%) + 452. (0.00007) RY ( 9) C 14 s( 4.74%)p 2.11( 10.00%)d17.39( 82.44%) + f 0.59( 2.82%) + 453. (0.00003) RY (10) C 14 s( 11.70%)p 2.25( 26.34%)d 4.59( 53.65%) + f 0.71( 8.31%) + 454. (0.00002) RY (11) C 14 s( 8.64%)p 6.55( 56.56%)d 3.72( 32.17%) + f 0.30( 2.63%) + 455. (0.00002) RY (12) C 14 s( 5.74%)p 1.78( 10.22%)d11.87( 68.08%) + f 2.78( 15.96%) + 456. (0.00001) RY (13) C 14 s( 2.49%)p15.46( 38.43%)d21.16( 52.58%) + f 2.62( 6.51%) + 457. (0.00000) RY (14) C 14 s( 20.15%)p 0.81( 16.28%)d 2.22( 44.76%) + f 0.93( 18.81%) + 458. (0.00000) RY (15) C 14 s( 28.74%)p 1.03( 29.49%)d 0.93( 26.63%) + f 0.53( 15.13%) + 459. (0.00000) RY (16) C 14 s( 6.82%)p 2.56( 17.44%)d 7.02( 47.85%) + f 4.09( 27.90%) + 460. (0.00000) RY (17) C 14 s( 31.54%)p 0.29( 9.00%)d 0.91( 28.78%) + f 0.97( 30.68%) + 461. (0.00000) RY (18) C 14 s( 30.76%)p 0.10( 3.21%)d 0.43( 13.32%) + f 1.71( 52.71%) + 462. (0.00000) RY (19) C 14 s( 1.54%)p 0.61( 0.93%)d39.74( 61.08%) + f23.72( 36.45%) + 463. (0.00000) RY (20) C 14 s( 2.58%)p 6.50( 16.76%)d18.92( 48.74%) + f12.40( 31.93%) + 464. (0.00000) RY (21) C 14 s( 28.33%)p 0.08( 2.40%)d 1.02( 28.89%) + f 1.43( 40.38%) + 465. (0.00000) RY (22) C 14 s( 12.46%)p 0.14( 1.75%)d 0.89( 11.09%) + f 5.99( 74.69%) + 466. (0.00000) RY (23) C 14 s( 22.71%)p 0.19( 4.23%)d 0.43( 9.79%) + f 2.79( 63.28%) + 467. (0.00000) RY (24) C 14 s( 1.33%)p 0.64( 0.85%)d11.47( 15.21%) + f62.29( 82.61%) + 468. (0.00000) RY (25) C 14 s( 1.84%)p 0.48( 0.88%)d 7.26( 13.39%) + f45.49( 83.89%) + 469. (0.00000) RY (26) C 14 s( 9.32%)p 1.33( 12.40%)d 1.52( 14.20%) + f 6.88( 64.08%) + 470. (0.00286) RY ( 1) O 15 s( 1.49%)p65.08( 96.66%)d 1.19( 1.77%) + f 0.06( 0.09%) + 0.0000 0.0014 0.1206 -0.0177 0.0001 + -0.0115 0.9369 -0.0333 -0.0026 -0.1621 + 0.0071 0.0017 -0.2474 0.0044 -0.0512 + 0.0563 0.0009 0.0450 0.0008 -0.0155 + 0.0659 0.0574 -0.0431 -0.0133 0.0004 + -0.0058 0.0030 -0.0189 0.0143 0.0108 + -0.0116 + 471. (0.00119) RY ( 2) O 15 s( 5.85%)p14.02( 82.08%)d 1.99( 11.62%) + f 0.08( 0.45%) + 0.0000 0.0054 0.2389 -0.0378 0.0033 + -0.0010 0.2405 -0.0083 -0.0092 0.5640 + -0.0413 0.0078 0.6654 0.0140 0.0014 + 0.0177 0.0600 0.0375 0.2601 0.1883 + 0.0427 0.0285 0.0682 -0.0221 0.0062 + -0.0311 -0.0514 0.0245 -0.0139 0.0001 + -0.0073 + 472. (0.00050) RY ( 3) O 15 s( 31.42%)p 2.05( 64.50%)d 0.10( 3.19%) + f 0.03( 0.90%) + 0.0000 -0.0052 0.5409 0.1464 0.0114 + 0.0046 -0.1216 0.0312 0.0092 0.5474 + -0.0591 -0.0046 -0.5681 0.0562 -0.0356 + -0.0864 0.0832 0.0040 -0.1086 0.0031 + 0.0429 -0.0292 -0.0302 -0.0279 -0.0225 + -0.0336 0.0680 -0.0054 0.0485 -0.0071 + 0.0165 + 473. (0.00027) RY ( 4) O 15 s( 56.65%)p 0.61( 34.50%)d 0.14( 7.92%) + f 0.02( 0.93%) + 0.0000 0.0069 0.7466 0.0952 -0.0007 + -0.0056 -0.1498 -0.0035 -0.0139 -0.5337 + 0.0813 0.0135 0.1651 -0.0584 0.0359 + 0.1148 -0.0793 -0.0596 0.1871 0.0396 + 0.0503 0.0804 0.0733 0.0625 -0.0472 + 0.0377 0.0178 -0.0178 -0.0051 0.0652 + 0.0276 + 474. (0.00020) RY ( 5) O 15 s( 2.40%)p 2.32( 5.57%)d36.62( 87.92%) + f 1.71( 4.11%) + 0.0000 0.0028 0.0737 0.1355 0.0142 + -0.0074 -0.0024 0.0143 0.0023 -0.0233 + -0.1627 -0.0403 0.1634 0.0092 -0.1260 + 0.0724 -0.3370 0.0535 -0.3680 0.2910 + -0.0662 -0.0138 -0.7140 -0.0844 0.1471 + 0.0809 0.0938 0.0466 0.0333 0.0211 + 0.0197 + 475. (0.00015) RY ( 6) O 15 s( 3.52%)p 1.42( 5.00%)d25.24( 88.88%) + f 0.74( 2.60%) + 0.0000 -0.0078 -0.0418 0.1828 -0.0005 + 0.0007 0.0533 -0.1603 0.0259 0.1122 + -0.0563 -0.0050 -0.0662 0.0246 0.7516 + 0.2216 -0.4278 -0.0463 -0.0437 0.0575 + -0.2078 0.1115 0.1696 -0.0040 -0.0508 + 0.0330 0.0591 0.0227 -0.1086 0.0280 + -0.0758 + 476. (0.00011) RY ( 7) O 15 s( 0.12%)p58.86( 6.86%)d99.99( 90.40%) + f22.48( 2.62%) + 0.0000 -0.0114 0.0267 -0.0105 -0.0145 + 0.0105 0.0248 0.0365 0.0513 -0.0085 + 0.1169 -0.0097 -0.0512 -0.2178 0.2121 + -0.2060 0.3339 0.0770 0.3083 -0.0578 + -0.6483 0.0938 -0.4001 0.1080 -0.0255 + -0.0262 -0.0479 -0.0597 -0.0056 0.0433 + 0.1308 + 477. (0.00006) RY ( 8) O 15 s( 3.20%)p 2.49( 7.97%)d26.53( 84.82%) + f 1.26( 4.02%) + 478. (0.00005) RY ( 9) O 15 s( 0.82%)p30.74( 25.25%)d84.37( 69.31%) + f 5.62( 4.62%) + 479. (0.00004) RY (10) O 15 s( 21.07%)p 0.91( 19.22%)d 2.28( 48.15%) + f 0.55( 11.55%) + 480. (0.00003) RY (11) O 15 s( 37.12%)p 0.38( 14.26%)d 1.26( 46.90%) + f 0.05( 1.72%) + 481. (0.00002) RY (12) O 15 s( 1.53%)p 4.84( 7.39%)d57.70( 88.13%) + f 1.93( 2.95%) + 482. (0.00001) RY (13) O 15 s( 10.01%)p 4.49( 44.93%)d 3.40( 34.00%) + f 1.10( 11.05%) + 483. (0.00000) RY (14) O 15 s( 2.03%)p16.49( 33.43%)d 9.81( 19.89%) + f22.02( 44.65%) + 484. (0.00000) RY (15) O 15 s( 2.45%)p18.00( 44.12%)d 8.43( 20.67%) + f13.36( 32.76%) + 485. (0.00000) RY (16) O 15 s( 0.72%)p86.67( 62.17%)d37.86( 27.16%) + f13.86( 9.95%) + 486. (0.00000) RY (17) O 15 s( 17.66%)p 0.45( 8.02%)d 1.87( 33.06%) + f 2.34( 41.26%) + 487. (0.00000) RY (18) O 15 s( 48.85%)p 0.05( 2.34%)d 0.34( 16.68%) + f 0.66( 32.12%) + 488. (0.00000) RY (19) O 15 s( 20.21%)p 0.02( 0.33%)d 2.71( 54.70%) + f 1.23( 24.76%) + 489. (0.00000) RY (20) O 15 s( 2.35%)p 3.84( 9.02%)d 4.66( 10.95%) + f33.04( 77.68%) + 490. (0.00000) RY (21) O 15 s( 6.48%)p 0.19( 1.24%)d 3.61( 23.38%) + f10.64( 68.91%) + 491. (0.00000) RY (22) O 15 s( 5.79%)p 0.15( 0.88%)d 2.73( 15.79%) + f13.38( 77.54%) + 492. (0.00000) RY (23) O 15 s( 8.93%)p 0.70( 6.26%)d 2.24( 19.98%) + f 7.26( 64.82%) + 493. (0.00000) RY (24) O 15 s( 0.13%)p32.53( 4.10%)d85.95( 10.82%) + f99.99( 84.95%) + 494. (0.00000) RY (25) O 15 s( 4.87%)p 2.08( 10.11%)d10.18( 49.56%) + f 7.28( 35.46%) + 495. (0.00000) RY (26) O 15 s( 4.42%)p 1.04( 4.60%)d 7.56( 33.45%) + f13.01( 57.53%) + 496. (0.00054) RY ( 1) H 16 s( 99.64%)p 0.00( 0.36%) + 0.0006 0.9982 0.0031 0.0530 0.0288 + 0.0009 + 497. (0.00011) RY ( 2) H 16 s( 0.11%)p99.99( 99.89%) + 0.0000 -0.0004 0.0339 0.0618 -0.1326 + 0.9887 + 498. (0.00010) RY ( 3) H 16 s( 96.71%)p 0.03( 3.29%) + 499. (0.00007) RY ( 4) H 16 s( 0.77%)p99.99( 99.23%) + 500. (0.00001) RY ( 5) H 16 s( 2.85%)p34.12( 97.15%) + 501. (0.00044) RY ( 1) H 17 s( 99.84%)p 0.00( 0.16%) + 0.0008 0.9992 0.0029 0.0258 -0.0212 + -0.0214 + 502. (0.00012) RY ( 2) H 17 s( 0.71%)p99.99( 99.29%) + -0.0002 -0.0182 0.0820 -0.0269 0.1169 + -0.9892 + 503. (0.00010) RY ( 3) H 17 s( 98.26%)p 0.02( 1.74%) + 504. (0.00005) RY ( 4) H 17 s( 0.66%)p99.99( 99.34%) + 505. (0.00001) RY ( 5) H 17 s( 0.61%)p99.99( 99.39%) + 506. (0.00099) RY ( 1) H 18 s( 99.09%)p 0.01( 0.91%) + 0.0026 0.9954 -0.0054 0.0803 -0.0148 + 0.0493 + 507. (0.00017) RY ( 2) H 18 s( 84.62%)p 0.18( 15.38%) + -0.0014 0.0401 0.9190 -0.3829 0.0419 + -0.0739 + 508. (0.00013) RY ( 3) H 18 s( 0.37%)p99.99( 99.63%) + -0.0016 -0.0420 0.0435 -0.1068 -0.1634 + 0.9789 + 509. (0.00008) RY ( 4) H 18 s( 15.91%)p 5.29( 84.09%) + 510. (0.00001) RY ( 5) H 18 s( 0.10%)p99.99( 99.90%) + 511. (0.00055) RY ( 1) H 19 s( 96.92%)p 0.03( 3.08%) + -0.0011 0.9845 -0.0006 -0.0789 0.0248 + -0.1548 + 512. (0.00009) RY ( 2) H 19 s( 0.28%)p99.99( 99.72%) + 513. (0.00006) RY ( 3) H 19 s( 25.59%)p 2.91( 74.41%) + 514. (0.00003) RY ( 4) H 19 s( 33.29%)p 2.00( 66.71%) + 515. (0.00001) RY ( 5) H 19 s( 44.01%)p 1.27( 55.99%) + 516. (0.00062) RY ( 1) H 20 s( 96.51%)p 0.04( 3.49%) + -0.0012 0.9824 -0.0017 0.0388 -0.1680 + 0.0716 + 517. (0.00008) RY ( 2) H 20 s( 0.90%)p99.99( 99.10%) + 518. (0.00006) RY ( 3) H 20 s( 12.81%)p 6.81( 87.19%) + 519. (0.00003) RY ( 4) H 20 s( 38.50%)p 1.60( 61.50%) + 520. (0.00001) RY ( 5) H 20 s( 51.38%)p 0.95( 48.62%) + 521. (0.00046) RY ( 1) H 21 s( 93.57%)p 0.07( 6.43%) + -0.0026 0.9673 0.0018 -0.0460 -0.0695 + 0.2395 + 522. (0.00011) RY ( 2) H 21 s( 0.09%)p99.99( 99.91%) + 0.0000 0.0293 -0.0091 0.4542 -0.8463 + -0.2768 + 523. (0.00007) RY ( 3) H 21 s( 17.92%)p 4.58( 82.08%) + 524. (0.00002) RY ( 4) H 21 s( 52.50%)p 0.90( 47.50%) + 525. (0.00000) RY ( 5) H 21 s( 36.02%)p 1.78( 63.98%) + 526. (0.00074) RY ( 1) H 22 s( 97.75%)p 0.02( 2.25%) + 0.0007 0.9887 -0.0007 0.1125 0.0791 + -0.0603 + 527. (0.00010) RY ( 2) H 22 s( 0.32%)p99.99( 99.68%) + 528. (0.00004) RY ( 3) H 22 s( 1.56%)p63.30( 98.44%) + 529. (0.00002) RY ( 4) H 22 s( 46.03%)p 1.17( 53.97%) + 530. (0.00001) RY ( 5) H 22 s( 54.45%)p 0.84( 45.55%) + 531. (0.00054) RY ( 1) H 23 s( 94.67%)p 0.06( 5.33%) + -0.0001 0.9730 0.0042 0.0561 0.1044 + -0.1981 + 532. (0.00012) RY ( 2) H 23 s( 1.02%)p97.46( 98.98%) + 0.0022 -0.0432 0.0910 0.9898 0.0416 + 0.0920 + 533. (0.00007) RY ( 3) H 23 s( 15.43%)p 5.48( 84.57%) + 534. (0.00002) RY ( 4) H 23 s( 44.53%)p 1.25( 55.47%) + 535. (0.00000) RY ( 5) H 23 s( 44.45%)p 1.25( 55.55%) + 536. (0.00091) RY ( 1) H 24 s( 98.23%)p 0.02( 1.77%) + 0.0014 0.9911 0.0011 0.0284 0.0712 + 0.1087 + 537. (0.00012) RY ( 2) H 24 s( 0.43%)p99.99( 99.57%) + -0.0004 -0.0378 0.0531 0.9953 0.0311 + 0.0640 + 538. (0.00007) RY ( 3) H 24 s( 15.96%)p 5.27( 84.04%) + 539. (0.00002) RY ( 4) H 24 s( 26.01%)p 2.84( 73.99%) + 540. (0.00000) RY ( 5) H 24 s( 59.47%)p 0.68( 40.53%) + 541. (0.00047) RY ( 1) H 25 s( 93.16%)p 0.07( 6.84%) + -0.0043 0.9652 0.0025 0.2018 0.0336 + 0.1630 + 542. (0.00012) RY ( 2) H 25 s( 5.79%)p16.29( 94.21%) + -0.0009 -0.1120 0.2129 -0.1684 -0.2552 + 0.9212 + 543. (0.00006) RY ( 3) H 25 s( 31.69%)p 2.16( 68.31%) + 544. (0.00003) RY ( 4) H 25 s( 51.93%)p 0.93( 48.07%) + 545. (0.00001) RY ( 5) H 25 s( 17.55%)p 4.70( 82.45%) + 546. (0.00106) RY ( 1) H 26 s( 96.35%)p 0.04( 3.65%) + 0.0003 0.9816 -0.0004 -0.1495 -0.0989 + 0.0656 + 547. (0.00011) RY ( 2) H 26 s( 0.67%)p99.99( 99.33%) + 0.0034 0.0722 -0.0388 -0.0718 0.1762 + -0.9783 + 548. (0.00003) RY ( 3) H 26 s( 54.16%)p 0.85( 45.84%) + 549. (0.00003) RY ( 4) H 26 s( 26.78%)p 2.73( 73.22%) + 550. (0.00001) RY ( 5) H 26 s( 22.14%)p 3.52( 77.86%) + 551. (0.00044) RY ( 1) H 27 s( 93.07%)p 0.07( 6.93%) + -0.0044 0.9647 0.0025 -0.2116 -0.0636 + -0.1431 + 552. (0.00012) RY ( 2) H 27 s( 5.93%)p15.86( 94.07%) + -0.0004 -0.1044 0.2200 0.1718 -0.7086 + -0.6395 + 553. (0.00006) RY ( 3) H 27 s( 33.17%)p 2.01( 66.83%) + 554. (0.00003) RY ( 4) H 27 s( 46.40%)p 1.16( 53.60%) + 555. (0.00001) RY ( 5) H 27 s( 21.54%)p 3.64( 78.46%) + 556. (0.00112) RY ( 1) H 28 s( 96.61%)p 0.04( 3.39%) + 0.0007 0.9829 -0.0029 0.1445 -0.1127 + -0.0187 + 557. (0.00011) RY ( 2) H 28 s( 0.60%)p99.99( 99.40%) + 0.0031 0.0774 -0.0014 0.0826 0.6571 + 0.7453 + 558. (0.00006) RY ( 3) H 28 s( 58.96%)p 0.70( 41.04%) + 559. (0.00003) RY ( 4) H 28 s( 26.88%)p 2.72( 73.12%) + 560. (0.00001) RY ( 5) H 28 s( 17.05%)p 4.86( 82.95%) + + + 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 + =============================================================================== + 30. LP ( 2)Br 1 -- -- 82.2 118.5 -- -- -- -- + 31. LP ( 3)Br 1 -- -- 7.7 297.8 -- -- -- -- + 32. LP ( 1) O 12 -- -- 156.6 176.3 -- -- -- -- + 33. LP ( 2) O 12 -- -- 67.5 186.6 -- -- -- -- + 34. LP ( 1) O 15 -- -- 43.3 48.7 -- -- -- -- + 35. LP ( 2) O 15 -- -- 111.8 344.2 -- -- -- -- + 37. BD ( 1) C 2- C 3 82.2 89.3 81.8 92.0 2.7 97.4 266.5 2.8 + 38. BD ( 1) C 2- C 7 96.8 329.0 97.2 326.6 2.4 83.6 151.0 2.1 + 39. BD ( 2) C 2- C 7 96.8 329.0 9.3 296.2 89.0 7.6 283.3 88.6 + 40. BD ( 1) C 3- C 4 89.6 28.2 89.1 29.5 1.3 89.9 207.1 1.2 + 41. BD ( 2) C 3- C 4 89.6 28.2 171.9 106.7 88.8 172.0 124.9 88.7 + 46. BD ( 2) C 5- C 6 96.9 268.3 8.1 293.8 89.7 172.0 111.8 89.5 + 49. BD ( 1) C 6- C 8 93.3 327.8 94.5 327.9 1.2 87.5 149.1 1.5 + 51. BD ( 1) C 8- C 9 108.1 35.9 108.8 34.4 1.6 -- -- -- + 52. BD ( 1) C 8- O 12 126.5 260.2 128.1 260.2 1.6 -- -- -- + 53. BD ( 1) C 8- O 15 25.4 301.9 23.9 301.9 1.5 153.4 123.6 1.3 + 54. BD ( 1) C 9- C 10 55.9 84.7 56.3 82.1 2.2 124.7 267.3 2.2 + 57. BD ( 1) C 10- C 11 96.5 145.0 95.9 143.3 1.7 82.8 326.1 1.4 + 62. BD ( 1) O 12- C 13 60.4 288.6 62.7 288.6 2.3 121.9 108.6 2.3 + 63. BD ( 1) C 13- C 14 17.4 118.8 13.3 128.3 4.8 158.1 293.0 4.8 + 65. BD ( 1) C 13- H 26 100.3 347.5 100.8 348.9 1.5 -- -- -- + 66. BD ( 1) C 14- O 15 90.7 75.9 88.2 76.3 2.5 86.9 255.9 2.4 + 68. BD ( 1) C 14- H 28 73.9 187.7 74.2 186.2 1.5 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 29. LP ( 1)Br 1 70. BD*( 1) C 2- C 3 1.55 1.36 0.041 + 29. LP ( 1)Br 1 71. BD*( 1) C 2- C 7 1.65 1.38 0.043 + 29. LP ( 1)Br 1 132. RY ( 1) C 2 1.01 2.17 0.042 + 30. LP ( 2)Br 1 70. BD*( 1) C 2- C 3 4.51 0.98 0.059 + 30. LP ( 2)Br 1 71. BD*( 1) C 2- C 7 4.53 0.99 0.060 + 30. LP ( 2)Br 1 73. BD*( 1) C 3- C 4 0.64 1.00 0.023 + 30. LP ( 2)Br 1 81. BD*( 1) C 6- C 7 0.72 0.99 0.024 + 30. LP ( 2)Br 1 133. RY ( 2) C 2 0.91 1.53 0.033 + 31. LP ( 3)Br 1 72. BD*( 2) C 2- C 7 14.87 0.43 0.071 + 31. LP ( 3)Br 1 134. RY ( 3) C 2 0.96 1.36 0.032 + 32. LP ( 1) O 12 86. BD*( 1) C 8- O 15 6.53 0.95 0.070 + 32. LP ( 1) O 12 96. BD*( 1) C 13- C 14 2.34 1.00 0.043 + 32. LP ( 1) O 12 97. BD*( 1) C 13- H 25 2.16 1.03 0.042 + 32. LP ( 1) O 12 288. RY ( 1) C 8 3.08 2.05 0.071 + 32. LP ( 1) O 12 291. RY ( 4) C 8 0.61 2.49 0.035 + 32. LP ( 1) O 12 418. RY ( 1) C 13 2.43 1.83 0.059 + 33. LP ( 2) O 12 82. BD*( 1) C 6- C 8 6.94 0.82 0.067 + 33. LP ( 2) O 12 84. BD*( 1) C 8- C 9 9.08 0.80 0.076 + 33. LP ( 2) O 12 86. BD*( 1) C 8- O 15 0.89 0.73 0.023 + 33. LP ( 2) O 12 87. BD*( 1) C 9- C 10 1.14 0.82 0.027 + 33. LP ( 2) O 12 96. BD*( 1) C 13- C 14 2.11 0.79 0.036 + 33. LP ( 2) O 12 97. BD*( 1) C 13- H 25 2.84 0.82 0.043 + 33. LP ( 2) O 12 98. BD*( 1) C 13- H 26 11.49 0.81 0.086 + 33. LP ( 2) O 12 292. RY ( 5) C 8 0.60 2.93 0.037 + 33. LP ( 2) O 12 419. RY ( 2) C 13 1.48 2.01 0.049 + 34. LP ( 1) O 15 85. BD*( 1) C 8- O 12 5.45 0.97 0.065 + 34. LP ( 1) O 15 96. BD*( 1) C 13- C 14 2.02 1.01 0.040 + 34. LP ( 1) O 15 100. BD*( 1) C 14- H 27 2.34 1.04 0.044 + 34. LP ( 1) O 15 288. RY ( 1) C 8 1.93 2.06 0.056 + 34. LP ( 1) O 15 289. RY ( 2) C 8 1.99 2.27 0.060 + 34. LP ( 1) O 15 444. RY ( 1) C 14 2.41 1.81 0.059 + 35. LP ( 2) O 15 79. BD*( 2) C 5- C 6 1.91 0.48 0.027 + 35. LP ( 2) O 15 82. BD*( 1) C 6- C 8 9.51 0.82 0.079 + 35. LP ( 2) O 15 84. BD*( 1) C 8- C 9 4.42 0.80 0.053 + 35. LP ( 2) O 15 85. BD*( 1) C 8- O 12 1.99 0.75 0.034 + 35. LP ( 2) O 15 89. BD*( 1) C 9- H 20 0.61 0.83 0.020 + 35. LP ( 2) O 15 96. BD*( 1) C 13- C 14 2.86 0.79 0.042 + 35. LP ( 2) O 15 100. BD*( 1) C 14- H 27 2.12 0.82 0.037 + 35. LP ( 2) O 15 101. BD*( 1) C 14- H 28 11.71 0.80 0.087 + 35. LP ( 2) O 15 445. RY ( 2) C 14 1.41 2.05 0.048 + 36. BD ( 1)Br 1- C 2 73. BD*( 1) C 3- C 4 3.37 1.27 0.058 + 36. BD ( 1)Br 1- C 2 75. BD*( 1) C 3- H 16 0.71 1.12 0.025 + 36. BD ( 1)Br 1- C 2 81. BD*( 1) C 6- C 7 3.79 1.26 0.062 + 36. BD ( 1)Br 1- C 2 83. BD*( 1) C 7- H 18 0.68 1.12 0.025 + 36. BD ( 1)Br 1- C 2 158. RY ( 1) C 3 1.16 2.12 0.044 + 36. BD ( 1)Br 1- C 2 262. RY ( 1) C 7 1.49 2.03 0.049 + 37. BD ( 1) C 2- C 3 71. BD*( 1) C 2- C 7 1.44 1.34 0.039 + 37. BD ( 1) C 2- C 3 73. BD*( 1) C 3- C 4 1.26 1.35 0.037 + 37. BD ( 1) C 2- C 3 75. BD*( 1) C 3- H 16 0.78 1.19 0.027 + 37. BD ( 1) C 2- C 3 77. BD*( 1) C 4- H 17 2.47 1.19 0.048 + 37. BD ( 1) C 2- C 3 83. BD*( 1) C 7- H 18 2.88 1.20 0.052 + 37. BD ( 1) C 2- C 3 184. RY ( 1) C 4 1.14 2.37 0.046 + 37. BD ( 1) C 2- C 3 185. RY ( 2) C 4 0.60 2.06 0.031 + 37. BD ( 1) C 2- C 3 262. RY ( 1) C 7 1.93 2.10 0.057 + 38. BD ( 1) C 2- C 7 70. BD*( 1) C 2- C 3 1.41 1.32 0.039 + 38. BD ( 1) C 2- C 7 75. BD*( 1) C 3- H 16 2.76 1.19 0.051 + 38. BD ( 1) C 2- C 7 81. BD*( 1) C 6- C 7 1.67 1.34 0.042 + 38. BD ( 1) C 2- C 7 82. BD*( 1) C 6- C 8 3.36 1.14 0.055 + 38. BD ( 1) C 2- C 7 83. BD*( 1) C 7- H 18 0.91 1.20 0.029 + 38. BD ( 1) C 2- C 7 158. RY ( 1) C 3 1.52 2.20 0.052 + 38. BD ( 1) C 2- C 7 236. RY ( 1) C 6 2.45 2.33 0.067 + 39. BD ( 2) C 2- C 7 74. BD*( 2) C 3- C 4 34.08 0.41 0.105 + 39. BD ( 2) C 2- C 7 79. BD*( 2) C 5- C 6 30.20 0.42 0.101 + 39. BD ( 2) C 2- C 7 102. RY ( 1)Br 1 2.44 1.09 0.046 + 39. BD ( 2) C 2- C 7 160. RY ( 3) C 3 2.67 1.00 0.046 + 39. BD ( 2) C 2- C 7 238. RY ( 3) C 6 0.80 1.20 0.028 + 40. BD ( 1) C 3- C 4 69. BD*( 1)Br 1- C 2 5.67 0.86 0.062 + 40. BD ( 1) C 3- C 4 70. BD*( 1) C 2- C 3 1.75 1.30 0.043 + 40. BD ( 1) C 3- C 4 75. BD*( 1) C 3- H 16 0.64 1.17 0.024 + 40. BD ( 1) C 3- C 4 76. BD*( 1) C 4- C 5 1.46 1.32 0.039 + 40. BD ( 1) C 3- C 4 77. BD*( 1) C 4- H 17 0.51 1.17 0.022 + 40. BD ( 1) C 3- C 4 80. BD*( 1) C 5- C 11 3.48 1.16 0.057 + 40. BD ( 1) C 3- C 4 132. RY ( 1) C 2 1.09 2.11 0.043 + 40. BD ( 1) C 3- C 4 210. RY ( 1) C 5 1.60 2.41 0.056 + 41. BD ( 2) C 3- C 4 72. BD*( 2) C 2- C 7 34.53 0.38 0.102 + 41. BD ( 2) C 3- C 4 79. BD*( 2) C 5- C 6 33.77 0.41 0.104 + 41. BD ( 2) C 3- C 4 134. RY ( 3) C 2 0.81 1.31 0.029 + 42. BD ( 1) C 3- H 16 69. BD*( 1)Br 1- C 2 0.71 0.75 0.021 + 42. BD ( 1) C 3- H 16 71. BD*( 1) C 2- C 7 5.02 1.20 0.069 + 42. BD ( 1) C 3- H 16 76. BD*( 1) C 4- C 5 4.34 1.20 0.064 + 42. BD ( 1) C 3- H 16 77. BD*( 1) C 4- H 17 0.83 1.06 0.026 + 42. BD ( 1) C 3- H 16 132. RY ( 1) C 2 1.32 1.99 0.046 + 42. BD ( 1) C 3- H 16 184. RY ( 1) C 4 1.50 2.23 0.052 + 43. BD ( 1) C 4- C 5 73. BD*( 1) C 3- C 4 1.31 1.32 0.037 + 43. BD ( 1) C 4- C 5 75. BD*( 1) C 3- H 16 2.51 1.17 0.048 + 43. BD ( 1) C 4- C 5 77. BD*( 1) C 4- H 17 0.51 1.17 0.022 + 43. BD ( 1) C 4- C 5 78. BD*( 1) C 5- C 6 1.64 1.31 0.041 + 43. BD ( 1) C 4- C 5 80. BD*( 1) C 5- C 11 0.60 1.15 0.023 + 43. BD ( 1) C 4- C 5 82. BD*( 1) C 6- C 8 4.10 1.11 0.060 + 43. BD ( 1) C 4- C 5 90. BD*( 1) C 10- C 11 1.35 1.12 0.035 + 43. BD ( 1) C 4- C 5 159. RY ( 2) C 3 1.32 1.94 0.045 + 43. BD ( 1) C 4- C 5 236. RY ( 1) C 6 1.66 2.30 0.055 + 43. BD ( 1) C 4- C 5 237. RY ( 2) C 6 0.57 2.07 0.031 + 43. BD ( 1) C 4- C 5 366. RY ( 1) C 11 0.77 1.96 0.035 + 44. BD ( 1) C 4- H 17 70. BD*( 1) C 2- C 3 4.52 1.18 0.065 + 44. BD ( 1) C 4- H 17 75. BD*( 1) C 3- H 16 0.85 1.05 0.027 + 44. BD ( 1) C 4- H 17 78. BD*( 1) C 5- C 6 5.61 1.20 0.073 + 44. BD ( 1) C 4- H 17 158. RY ( 1) C 3 1.17 2.06 0.044 + 44. BD ( 1) C 4- H 17 210. RY ( 1) C 5 1.91 2.29 0.059 + 45. BD ( 1) C 5- C 6 76. BD*( 1) C 4- C 5 1.34 1.31 0.037 + 45. BD ( 1) C 5- C 6 77. BD*( 1) C 4- H 17 2.90 1.17 0.052 + 45. BD ( 1) C 5- C 6 80. BD*( 1) C 5- C 11 0.61 1.15 0.024 + 45. BD ( 1) C 5- C 6 81. BD*( 1) C 6- C 7 1.67 1.31 0.042 + 45. BD ( 1) C 5- C 6 82. BD*( 1) C 6- C 8 0.55 1.11 0.022 + 45. BD ( 1) C 5- C 6 83. BD*( 1) C 7- H 18 2.79 1.17 0.051 + 45. BD ( 1) C 5- C 6 85. BD*( 1) C 8- O 12 1.48 1.05 0.035 + 45. BD ( 1) C 5- C 6 93. BD*( 1) C 11- H 23 0.79 1.13 0.027 + 45. BD ( 1) C 5- C 6 184. RY ( 1) C 4 1.12 2.34 0.046 + 45. BD ( 1) C 5- C 6 185. RY ( 2) C 4 0.50 2.04 0.029 + 45. BD ( 1) C 5- C 6 262. RY ( 1) C 7 0.57 2.08 0.031 + 45. BD ( 1) C 5- C 6 263. RY ( 2) C 7 1.10 1.98 0.042 + 45. BD ( 1) C 5- C 6 288. RY ( 1) C 8 0.60 2.13 0.032 + 45. BD ( 1) C 5- C 6 366. RY ( 1) C 11 0.66 1.96 0.032 + 46. BD ( 2) C 5- C 6 72. BD*( 2) C 2- C 7 38.46 0.37 0.107 + 46. BD ( 2) C 5- C 6 74. BD*( 2) C 3- C 4 34.68 0.38 0.103 + 46. BD ( 2) C 5- C 6 85. BD*( 1) C 8- O 12 2.55 0.67 0.037 + 46. BD ( 2) C 5- C 6 86. BD*( 1) C 8- O 15 7.51 0.65 0.062 + 46. BD ( 2) C 5- C 6 93. BD*( 1) C 11- H 23 2.23 0.75 0.037 + 46. BD ( 2) C 5- C 6 94. BD*( 1) C 11- H 24 4.19 0.74 0.050 + 46. BD ( 2) C 5- C 6 186. RY ( 3) C 4 2.05 0.96 0.040 + 46. BD ( 2) C 5- C 6 264. RY ( 3) C 7 1.14 0.95 0.029 + 47. BD ( 1) C 5- C 11 73. BD*( 1) C 3- C 4 2.81 1.26 0.053 + 47. BD ( 1) C 5- C 11 76. BD*( 1) C 4- C 5 0.53 1.25 0.023 + 47. BD ( 1) C 5- C 11 77. BD*( 1) C 4- H 17 0.58 1.11 0.023 + 47. BD ( 1) C 5- C 11 78. BD*( 1) C 5- C 6 0.63 1.25 0.025 + 47. BD ( 1) C 5- C 11 81. BD*( 1) C 6- C 7 3.87 1.26 0.062 + 47. BD ( 1) C 5- C 11 91. BD*( 1) C 10- H 21 1.63 1.08 0.037 + 47. BD ( 1) C 5- C 11 184. RY ( 1) C 4 1.28 2.28 0.048 + 47. BD ( 1) C 5- C 11 236. RY ( 1) C 6 1.17 2.24 0.046 + 47. BD ( 1) C 5- C 11 237. RY ( 2) C 6 0.51 2.02 0.029 + 48. BD ( 1) C 6- C 7 69. BD*( 1)Br 1- C 2 5.68 0.86 0.062 + 48. BD ( 1) C 6- C 7 71. BD*( 1) C 2- C 7 1.90 1.31 0.045 + 48. BD ( 1) C 6- C 7 78. BD*( 1) C 5- C 6 1.89 1.31 0.044 + 48. BD ( 1) C 6- C 7 80. BD*( 1) C 5- C 11 3.99 1.15 0.060 + 48. BD ( 1) C 6- C 7 82. BD*( 1) C 6- C 8 0.51 1.11 0.021 + 48. BD ( 1) C 6- C 7 83. BD*( 1) C 7- H 18 0.68 1.17 0.025 + 48. BD ( 1) C 6- C 7 84. BD*( 1) C 8- C 9 1.44 1.09 0.035 + 48. BD ( 1) C 6- C 7 132. RY ( 1) C 2 0.53 2.10 0.030 + 48. BD ( 1) C 6- C 7 133. RY ( 2) C 2 0.74 1.85 0.033 + 48. BD ( 1) C 6- C 7 210. RY ( 1) C 5 1.06 2.41 0.045 + 48. BD ( 1) C 6- C 7 211. RY ( 2) C 5 0.51 2.09 0.029 + 48. BD ( 1) C 6- C 7 289. RY ( 2) C 8 0.56 2.35 0.032 + 49. BD ( 1) C 6- C 8 71. BD*( 1) C 2- C 7 2.94 1.26 0.054 + 49. BD ( 1) C 6- C 8 76. BD*( 1) C 4- C 5 3.48 1.26 0.059 + 49. BD ( 1) C 6- C 8 83. BD*( 1) C 7- H 18 0.55 1.12 0.022 + 49. BD ( 1) C 6- C 8 88. BD*( 1) C 9- H 19 1.91 1.09 0.041 + 49. BD ( 1) C 6- C 8 95. BD*( 1) O 12- C 13 1.60 1.01 0.036 + 49. BD ( 1) C 6- C 8 210. RY ( 1) C 5 1.94 2.36 0.060 + 49. BD ( 1) C 6- C 8 262. RY ( 1) C 7 0.97 2.03 0.040 + 49. BD ( 1) C 6- C 8 263. RY ( 2) C 7 0.81 1.93 0.035 + 49. BD ( 1) C 6- C 8 314. RY ( 1) C 9 0.53 1.98 0.029 + 50. BD ( 1) C 7- H 18 69. BD*( 1)Br 1- C 2 0.79 0.74 0.022 + 50. BD ( 1) C 7- H 18 70. BD*( 1) C 2- C 3 5.10 1.18 0.069 + 50. BD ( 1) C 7- H 18 78. BD*( 1) C 5- C 6 5.61 1.20 0.073 + 50. BD ( 1) C 7- H 18 82. BD*( 1) C 6- C 8 0.56 1.00 0.021 + 50. BD ( 1) C 7- H 18 132. RY ( 1) C 2 1.31 1.99 0.046 + 50. BD ( 1) C 7- H 18 139. RY ( 8) C 2 0.51 3.84 0.039 + 50. BD ( 1) C 7- H 18 236. RY ( 1) C 6 2.18 2.19 0.062 + 51. BD ( 1) C 8- C 9 81. BD*( 1) C 6- C 7 2.90 1.26 0.054 + 51. BD ( 1) C 8- C 9 91. BD*( 1) C 10- H 21 1.85 1.08 0.040 + 51. BD ( 1) C 8- C 9 95. BD*( 1) O 12- C 13 0.67 1.00 0.023 + 51. BD ( 1) C 8- C 9 99. BD*( 1) C 14- O 15 1.74 1.01 0.037 + 51. BD ( 1) C 8- C 9 237. RY ( 2) C 6 1.20 2.02 0.044 + 51. BD ( 1) C 8- C 9 340. RY ( 1) C 10 0.69 2.05 0.034 + 51. BD ( 1) C 8- C 9 392. RY ( 1) O 12 0.53 1.62 0.026 + 52. BD ( 1) C 8- O 12 78. BD*( 1) C 5- C 6 1.69 1.46 0.044 + 52. BD ( 1) C 8- O 12 86. BD*( 1) C 8- O 15 0.55 1.17 0.023 + 52. BD ( 1) C 8- O 12 87. BD*( 1) C 9- C 10 1.15 1.26 0.034 + 52. BD ( 1) C 8- O 12 96. BD*( 1) C 13- C 14 0.78 1.23 0.028 + 52. BD ( 1) C 8- O 12 97. BD*( 1) C 13- H 25 1.17 1.26 0.034 + 52. BD ( 1) C 8- O 12 418. RY ( 1) C 13 0.72 2.06 0.034 + 52. BD ( 1) C 8- O 12 420. RY ( 3) C 13 0.85 2.05 0.037 + 53. BD ( 1) C 8- O 15 78. BD*( 1) C 5- C 6 0.56 1.44 0.025 + 53. BD ( 1) C 8- O 15 79. BD*( 2) C 5- C 6 1.93 0.90 0.037 + 53. BD ( 1) C 8- O 15 85. BD*( 1) C 8- O 12 0.54 1.18 0.022 + 53. BD ( 1) C 8- O 15 89. BD*( 1) C 9- H 20 1.30 1.26 0.036 + 53. BD ( 1) C 8- O 15 96. BD*( 1) C 13- C 14 0.81 1.22 0.028 + 53. BD ( 1) C 8- O 15 100. BD*( 1) C 14- H 27 1.47 1.24 0.038 + 53. BD ( 1) C 8- O 15 238. RY ( 3) C 6 0.73 1.69 0.031 + 53. BD ( 1) C 8- O 15 444. RY ( 1) C 14 0.82 2.01 0.036 + 53. BD ( 1) C 8- O 15 446. RY ( 3) C 14 0.84 2.08 0.037 + 54. BD ( 1) C 9- C 10 85. BD*( 1) C 8- O 12 4.24 0.97 0.057 + 54. BD ( 1) C 9- C 10 93. BD*( 1) C 11- H 23 2.03 1.06 0.041 + 54. BD ( 1) C 9- C 10 366. RY ( 1) C 11 0.54 1.88 0.028 + 55. BD ( 1) C 9- H 19 82. BD*( 1) C 6- C 8 4.54 0.98 0.060 + 55. BD ( 1) C 9- H 19 86. BD*( 1) C 8- O 15 0.67 0.90 0.022 + 55. BD ( 1) C 9- H 19 90. BD*( 1) C 10- C 11 3.20 0.99 0.050 + 55. BD ( 1) C 9- H 19 341. RY ( 2) C 10 0.55 2.24 0.031 + 56. BD ( 1) C 9- H 20 85. BD*( 1) C 8- O 12 0.50 0.91 0.019 + 56. BD ( 1) C 9- H 20 86. BD*( 1) C 8- O 15 5.81 0.90 0.064 + 56. BD ( 1) C 9- H 20 92. BD*( 1) C 10- H 22 3.13 1.00 0.050 + 57. BD ( 1) C 10- C 11 76. BD*( 1) C 4- C 5 3.07 1.24 0.055 + 57. BD ( 1) C 10- C 11 88. BD*( 1) C 9- H 19 2.14 1.06 0.043 + 57. BD ( 1) C 10- C 11 211. RY ( 2) C 5 1.12 2.01 0.042 + 57. BD ( 1) C 10- C 11 314. RY ( 1) C 9 0.63 1.96 0.031 + 58. BD ( 1) C 10- H 21 80. BD*( 1) C 5- C 11 3.68 1.02 0.055 + 58. BD ( 1) C 10- H 21 84. BD*( 1) C 8- C 9 3.42 0.96 0.051 + 58. BD ( 1) C 10- H 21 94. BD*( 1) C 11- H 24 0.70 0.98 0.023 + 59. BD ( 1) C 10- H 22 89. BD*( 1) C 9- H 20 3.43 0.99 0.052 + 59. BD ( 1) C 10- H 22 93. BD*( 1) C 11- H 23 0.54 0.99 0.021 + 59. BD ( 1) C 10- H 22 94. BD*( 1) C 11- H 24 3.07 0.98 0.049 + 60. BD ( 1) C 11- H 23 78. BD*( 1) C 5- C 6 3.89 1.18 0.061 + 60. BD ( 1) C 11- H 23 79. BD*( 2) C 5- C 6 2.94 0.64 0.039 + 60. BD ( 1) C 11- H 23 87. BD*( 1) C 9- C 10 3.20 0.99 0.050 + 60. BD ( 1) C 11- H 23 92. BD*( 1) C 10- H 22 0.63 1.01 0.022 + 60. BD ( 1) C 11- H 23 212. RY ( 3) C 5 0.70 1.54 0.029 + 60. BD ( 1) C 11- H 23 341. RY ( 2) C 10 0.61 2.24 0.033 + 61. BD ( 1) C 11- H 24 78. BD*( 1) C 5- C 6 1.28 1.18 0.035 + 61. BD ( 1) C 11- H 24 79. BD*( 2) C 5- C 6 7.45 0.64 0.062 + 61. BD ( 1) C 11- H 24 91. BD*( 1) C 10- H 21 0.62 1.00 0.022 + 61. BD ( 1) C 11- H 24 92. BD*( 1) C 10- H 22 3.12 1.00 0.050 + 61. BD ( 1) C 11- H 24 212. RY ( 3) C 5 0.55 1.54 0.026 + 62. BD ( 1) O 12- C 13 82. BD*( 1) C 6- C 8 1.71 1.24 0.041 + 62. BD ( 1) O 12- C 13 84. BD*( 1) C 8- C 9 0.70 1.22 0.026 + 62. BD ( 1) O 12- C 13 86. BD*( 1) C 8- O 15 2.17 1.16 0.045 + 62. BD ( 1) O 12- C 13 99. BD*( 1) C 14- O 15 0.89 1.19 0.029 + 62. BD ( 1) O 12- C 13 100. BD*( 1) C 14- H 27 1.15 1.24 0.034 + 62. BD ( 1) O 12- C 13 288. RY ( 1) C 8 0.65 2.26 0.034 + 64. BD ( 1) C 13- H 25 85. BD*( 1) C 8- O 12 3.02 0.95 0.048 + 64. BD ( 1) C 13- H 25 99. BD*( 1) C 14- O 15 2.11 0.96 0.040 + 64. BD ( 1) C 13- H 25 101. BD*( 1) C 14- H 28 0.67 1.00 0.023 + 65. BD ( 1) C 13- H 26 100. BD*( 1) C 14- H 27 0.57 1.01 0.021 + 65. BD ( 1) C 13- H 26 101. BD*( 1) C 14- H 28 2.37 1.00 0.043 + 65. BD ( 1) C 13- H 26 392. RY ( 1) O 12 0.85 1.57 0.033 + 66. BD ( 1) C 14- O 15 82. BD*( 1) C 6- C 8 0.53 1.25 0.023 + 66. BD ( 1) C 14- O 15 84. BD*( 1) C 8- C 9 1.71 1.23 0.041 + 66. BD ( 1) C 14- O 15 85. BD*( 1) C 8- O 12 1.95 1.18 0.043 + 66. BD ( 1) C 14- O 15 95. BD*( 1) O 12- C 13 0.92 1.19 0.029 + 66. BD ( 1) C 14- O 15 97. BD*( 1) C 13- H 25 1.16 1.25 0.034 + 66. BD ( 1) C 14- O 15 288. RY ( 1) C 8 0.90 2.27 0.040 + 67. BD ( 1) C 14- H 27 86. BD*( 1) C 8- O 15 3.26 0.93 0.049 + 67. BD ( 1) C 14- H 27 95. BD*( 1) O 12- C 13 2.15 0.96 0.040 + 67. BD ( 1) C 14- H 27 98. BD*( 1) C 13- H 26 0.71 1.00 0.024 + 68. BD ( 1) C 14- H 28 97. BD*( 1) C 13- H 25 0.55 1.01 0.021 + 68. BD ( 1) C 14- H 28 98. BD*( 1) C 13- H 26 2.35 1.00 0.043 + 68. BD ( 1) C 14- H 28 470. RY ( 1) O 15 0.84 1.57 0.032 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C12H13O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.35802 + 2. CR ( 2)Br 1 2.00000 -71.73833 + 3. CR ( 3)Br 1 1.99999 -14.51446 + 4. CR ( 4)Br 1 2.00000 -41.28733 + 5. CR ( 5)Br 1 2.00000 -21.80837 + 6. CR ( 6)Br 1 2.00000 -41.28344 + 7. CR ( 7)Br 1 2.00000 -21.80429 + 8. CR ( 8)Br 1 2.00000 -41.28185 + 9. CR ( 9)Br 1 2.00000 -21.80260 + 10. CR (10)Br 1 1.99999 -2.73601 + 11. CR (11)Br 1 1.99999 -2.73381 + 12. CR (12)Br 1 2.00000 -2.72890 + 13. CR (13)Br 1 1.99999 -2.73591 + 14. CR (14)Br 1 1.99999 -2.72995 + 15. CR ( 1) C 2 1.99999 -10.34163 + 16. CR ( 1) C 3 1.99999 -10.29780 + 17. CR ( 1) C 4 1.99999 -10.29356 + 18. CR ( 1) C 5 1.99999 -10.30287 + 19. CR ( 1) C 6 1.99999 -10.29884 + 20. CR ( 1) C 7 1.99999 -10.29570 + 21. CR ( 1) C 8 1.99999 -10.39595 + 22. CR ( 1) C 9 1.99999 -10.28186 + 23. CR ( 1) C 10 1.99999 -10.28370 + 24. CR ( 1) C 11 1.99999 -10.29056 + 25. CR ( 1) O 12 1.99999 -19.26525 + 26. CR ( 1) C 13 1.99999 -10.34002 + 27. CR ( 1) C 14 1.99999 -10.33904 + 28. CR ( 1) O 15 1.99999 -19.26420 + 29. LP ( 1)Br 1 1.99181 -0.74932 71(v),70(v),132(v) + 30. LP ( 2)Br 1 1.97303 -0.36425 71(v),70(v),133(v),81(r) + 73(r) + 31. LP ( 3)Br 1 1.94565 -0.36180 72(v),134(v) + 32. LP ( 1) O 12 1.96009 -0.59859 86(v),288(v),418(v),96(v) + 97(v),291(v) + 33. LP ( 2) O 12 1.91427 -0.38649 98(v),84(v),82(v),97(v) + 96(v),419(v),87(r),86(v) + 292(v) + 34. LP ( 1) O 15 1.96219 -0.60466 85(v),444(v),100(v),96(v) + 289(v),288(v) + 35. LP ( 2) O 15 1.91273 -0.38445 101(v),82(v),84(v),96(v) + 100(v),85(v),79(r),445(v) + 89(r) + 36. BD ( 1)Br 1- C 2 1.98379 -0.63300 81(v),73(v),262(v),158(v) + 75(v),83(v) + 37. BD ( 1) C 2- C 3 1.98342 -0.71001 83(v),77(v),262(v),71(g) + 73(g),184(v),75(g),185(v) + 38. BD ( 1) C 2- C 7 1.98272 -0.71171 82(v),75(v),236(v),81(g) + 158(v),70(g),83(g) + 39. BD ( 2) C 2- C 7 1.69146 -0.32851 74(v),79(v),160(v),102(v) + 238(v) + 40. BD ( 1) C 3- C 4 1.97484 -0.68851 69(v),80(v),70(g),210(v) + 76(g),132(v),75(g),77(g) + 41. BD ( 2) C 3- C 4 1.67686 -0.31421 72(v),79(v),134(v) + 42. BD ( 1) C 3- H 16 1.97922 -0.57508 71(v),76(v),184(v),132(v) + 77(v),69(v) + 43. BD ( 1) C 4- C 5 1.97865 -0.68232 82(v),75(v),236(v),78(g) + 90(v),159(v),73(g),366(v) + 80(g),237(v),77(g) + 44. BD ( 1) C 4- H 17 1.97823 -0.57035 78(v),70(v),210(v),158(v) + 75(v) + 45. BD ( 1) C 5- C 6 1.97470 -0.68241 77(v),83(v),81(g),85(v) + 76(g),184(v),263(v),93(v) + 366(v),80(g),288(v),262(v) + 82(g),185(v) + 46. BD ( 2) C 5- C 6 1.64206 -0.30493 72(v),74(v),86(v),94(v) + 85(v),93(v),186(v),264(v) + 47. BD ( 1) C 5- C 11 1.97948 -0.62549 81(v),73(v),91(v),184(v) + 236(v),78(g),77(v),76(g) + 237(v) + 48. BD ( 1) C 6- C 7 1.96999 -0.68180 69(v),80(v),71(g),78(g) + 84(v),210(v),133(v),83(g) + 289(v),132(v),82(g),211(v) + 49. BD ( 1) C 6- C 8 1.97452 -0.63564 76(v),71(v),210(v),88(v) + 95(v),262(v),263(v),83(v) + 314(v) + 50. BD ( 1) C 7- H 18 1.97668 -0.56975 78(v),70(v),236(v),132(v) + 69(v),82(v),139(v) + 51. BD ( 1) C 8- C 9 1.98111 -0.63050 81(v),91(v),99(v),237(v) + 340(v),95(v),392(v) + 52. BD ( 1) C 8- O 12 1.98690 -0.82764 78(v),97(v),87(v),420(v) + 96(v),418(v),86(g) + 53. BD ( 1) C 8- O 15 1.98333 -0.81218 79(v),100(v),89(v),446(v) + 444(v),96(v),238(v),78(v) + 85(g) + 54. BD ( 1) C 9- C 10 1.98223 -0.60963 85(v),93(v),366(v) + 55. BD ( 1) C 9- H 19 1.97946 -0.55096 82(v),90(v),86(v),341(v) + 56. BD ( 1) C 9- H 20 1.97583 -0.54998 86(v),92(v),85(v) + 57. BD ( 1) C 10- C 11 1.98600 -0.61065 76(v),88(v),211(v),314(v) + 58. BD ( 1) C 10- H 21 1.98071 -0.54857 80(v),84(v),94(v) + 59. BD ( 1) C 10- H 22 1.98037 -0.54423 89(v),94(v),93(v) + 60. BD ( 1) C 11- H 23 1.97608 -0.55129 78(v),87(v),79(v),212(v) + 92(v),341(v) + 61. BD ( 1) C 11- H 24 1.96839 -0.54711 79(v),92(v),78(v),91(v) + 212(v) + 62. BD ( 1) O 12- C 13 1.98437 -0.81231 86(v),82(v),100(v),99(v) + 84(v),288(v) + 63. BD ( 1) C 13- C 14 1.99405 -0.64157 + 64. BD ( 1) C 13- H 25 1.98482 -0.58443 85(v),99(v),101(v) + 65. BD ( 1) C 13- H 26 1.99053 -0.57976 101(v),392(v),100(v) + 66. BD ( 1) C 14- O 15 1.98512 -0.81460 85(v),84(v),97(v),95(v) + 288(v),82(v) + 67. BD ( 1) C 14- H 27 1.98343 -0.58373 86(v),95(v),98(v) + 68. BD ( 1) C 14- H 28 1.98975 -0.57887 98(v),470(v),97(v) + ------ non-Lewis ---------------------------------- + 69. BD*( 1)Br 1- C 2 0.03147 0.17375 + 70. BD*( 1) C 2- C 3 0.02754 0.61247 + 71. BD*( 1) C 2- C 7 0.02633 0.62720 + 72. BD*( 2) C 2- C 7 0.37049 0.06642 + 73. BD*( 1) C 3- C 4 0.01406 0.63909 + 74. BD*( 2) C 3- C 4 0.31804 0.07717 + 75. BD*( 1) C 3- H 16 0.01349 0.48303 + 76. BD*( 1) C 4- C 5 0.01863 0.62762 + 77. BD*( 1) C 4- H 17 0.01363 0.48317 + 78. BD*( 1) C 5- C 6 0.02918 0.62937 + 79. BD*( 2) C 5- C 6 0.34375 0.09146 + 80. BD*( 1) C 5- C 11 0.02021 0.46758 + 81. BD*( 1) C 6- C 7 0.02078 0.62973 + 82. BD*( 1) C 6- C 8 0.05789 0.43115 + 83. BD*( 1) C 7- H 18 0.01546 0.48792 + 84. BD*( 1) C 8- C 9 0.04250 0.41252 + 85. BD*( 1) C 8- O 12 0.05474 0.36349 + 86. BD*( 1) C 8- O 15 0.06635 0.34735 + 87. BD*( 1) C 9- C 10 0.01183 0.43617 + 88. BD*( 1) C 9- H 19 0.01078 0.45395 + 89. BD*( 1) C 9- H 20 0.01373 0.44645 + 90. BD*( 1) C 10- C 11 0.01040 0.43754 + 91. BD*( 1) C 10- H 21 0.01114 0.45420 + 92. BD*( 1) C 10- H 22 0.01576 0.45390 + 93. BD*( 1) C 11- H 23 0.01230 0.44953 + 94. BD*( 1) C 11- H 24 0.01760 0.43594 + 95. BD*( 1) O 12- C 13 0.01590 0.37195 + 96. BD*( 1) C 13- C 14 0.02855 0.40339 + 97. BD*( 1) C 13- H 25 0.01777 0.43092 + 98. BD*( 1) C 13- H 26 0.03141 0.41885 + 99. BD*( 1) C 14- O 15 0.01576 0.37712 + 100. BD*( 1) C 14- H 27 0.01721 0.43240 + 101. BD*( 1) C 14- H 28 0.03216 0.42004 + 102. RY ( 1)Br 1 0.00333 0.75884 + 103. RY ( 2)Br 1 0.00118 1.03343 + 104. RY ( 3)Br 1 0.00021 0.79699 + 105. RY ( 4)Br 1 0.00018 1.04857 + 106. RY ( 5)Br 1 0.00011 0.53141 + 107. RY ( 6)Br 1 0.00003 1.25213 + 108. RY ( 7)Br 1 0.00002 1.19550 + 109. RY ( 8)Br 1 0.00001 1.46709 + 110. RY ( 9)Br 1 0.00001 1.39323 + 111. RY (10)Br 1 0.00001 0.98563 + 112. RY (11)Br 1 0.00000 3.85948 + 113. RY (12)Br 1 0.00000 2.09647 + 114. RY (13)Br 1 0.00000 2.73097 + 115. RY (14)Br 1 0.00000 4.18760 + 116. RY (15)Br 1 0.00000 2.45275 + 117. RY (16)Br 1 0.00000 2.29578 + 118. RY (17)Br 1 0.00000 2.07066 + 119. RY (18)Br 1 0.00000 2.11753 + 120. RY (19)Br 1 0.00000 2.84409 + 121. RY (20)Br 1 0.00000 1.74223 + 122. RY (21)Br 1 0.00000 1.95264 + 123. RY (22)Br 1 0.00000 2.82455 + 124. RY (23)Br 1 0.00000 1.77203 + 125. RY (24)Br 1 0.00000 3.60649 + 126. RY (25)Br 1 0.00000 2.99184 + 127. RY (26)Br 1 0.00000 3.65688 + 128. RY (27)Br 1 0.00000 1.93090 + 129. RY (28)Br 1 0.00000 2.11172 + 130. RY (29)Br 1 0.00000 2.90404 + 131. RY (30)Br 1 0.00000 2.62755 + 132. RY ( 1) C 2 0.00512 1.41877 + 133. RY ( 2) C 2 0.00456 1.16368 + 134. RY ( 3) C 2 0.00273 0.99697 + 135. RY ( 4) C 2 0.00061 1.29328 + 136. RY ( 5) C 2 0.00055 1.63745 + 137. RY ( 6) C 2 0.00047 2.68502 + 138. RY ( 7) C 2 0.00031 0.99639 + 139. RY ( 8) C 2 0.00026 3.27420 + 140. RY ( 9) C 2 0.00025 3.36582 + 141. RY (10) C 2 0.00008 2.28361 + 142. RY (11) C 2 0.00003 2.86074 + 143. RY (12) C 2 0.00002 2.85118 + 144. RY (13) C 2 0.00001 3.30363 + 145. RY (14) C 2 0.00001 2.38850 + 146. RY (15) C 2 0.00001 2.67170 + 147. RY (16) C 2 0.00000 3.32164 + 148. RY (17) C 2 0.00000 3.87796 + 149. RY (18) C 2 0.00000 2.85410 + 150. RY (19) C 2 0.00000 5.04576 + 151. RY (20) C 2 0.00000 3.44234 + 152. RY (21) C 2 0.00000 10.83559 + 153. RY (22) C 2 0.00000 3.64966 + 154. RY (23) C 2 0.00000 3.89719 + 155. RY (24) C 2 0.00000 3.42246 + 156. RY (25) C 2 0.00000 4.80629 + 157. RY (26) C 2 0.00000 4.91875 + 158. RY ( 1) C 3 0.00446 1.48709 + 159. RY ( 2) C 3 0.00192 1.26156 + 160. RY ( 3) C 3 0.00139 0.67035 + 161. RY ( 4) C 3 0.00077 1.72505 + 162. RY ( 5) C 3 0.00036 2.67059 + 163. RY ( 6) C 3 0.00034 1.94054 + 164. RY ( 7) C 3 0.00016 2.49640 + 165. RY ( 8) C 3 0.00013 1.70428 + 166. RY ( 9) C 3 0.00008 2.90040 + 167. RY (10) C 3 0.00005 2.73105 + 168. RY (11) C 3 0.00001 2.99852 + 169. RY (12) C 3 0.00001 2.27024 + 170. RY (13) C 3 0.00001 3.63626 + 171. RY (14) C 3 0.00000 5.46476 + 172. RY (15) C 3 0.00000 2.86366 + 173. RY (16) C 3 0.00000 2.66493 + 174. RY (17) C 3 0.00000 3.35989 + 175. RY (18) C 3 0.00000 3.50951 + 176. RY (19) C 3 0.00000 7.10524 + 177. RY (20) C 3 0.00000 2.71933 + 178. RY (21) C 3 0.00000 4.64049 + 179. RY (22) C 3 0.00000 11.73823 + 180. RY (23) C 3 0.00000 3.18449 + 181. RY (24) C 3 0.00000 3.44125 + 182. RY (25) C 3 0.00000 3.14822 + 183. RY (26) C 3 0.00000 3.17358 + 184. RY ( 1) C 4 0.00438 1.65803 + 185. RY ( 2) C 4 0.00150 1.35327 + 186. RY ( 3) C 4 0.00114 0.65219 + 187. RY ( 4) C 4 0.00060 2.22368 + 188. RY ( 5) C 4 0.00036 3.01311 + 189. RY ( 6) C 4 0.00025 3.17311 + 190. RY ( 7) C 4 0.00010 2.45422 + 191. RY ( 8) C 4 0.00006 2.05250 + 192. RY ( 9) C 4 0.00005 2.76231 + 193. RY (10) C 4 0.00004 2.66053 + 194. RY (11) C 4 0.00002 2.26979 + 195. RY (12) C 4 0.00001 2.15492 + 196. RY (13) C 4 0.00001 2.94428 + 197. RY (14) C 4 0.00001 2.29827 + 198. RY (15) C 4 0.00000 5.05214 + 199. RY (16) C 4 0.00000 7.91597 + 200. RY (17) C 4 0.00000 4.00020 + 201. RY (18) C 4 0.00000 6.57930 + 202. RY (19) C 4 0.00000 3.54706 + 203. RY (20) C 4 0.00000 2.71570 + 204. RY (21) C 4 0.00000 3.27010 + 205. RY (22) C 4 0.00000 6.03362 + 206. RY (23) C 4 0.00000 3.12677 + 207. RY (24) C 4 0.00000 4.11711 + 208. RY (25) C 4 0.00000 3.60424 + 209. RY (26) C 4 0.00000 3.10717 + 210. RY ( 1) C 5 0.00489 1.72436 + 211. RY ( 2) C 5 0.00246 1.40376 + 212. RY ( 3) C 5 0.00170 0.99294 + 213. RY ( 4) C 5 0.00062 1.99467 + 214. RY ( 5) C 5 0.00043 3.08039 + 215. RY ( 6) C 5 0.00038 3.26175 + 216. RY ( 7) C 5 0.00031 3.13942 + 217. RY ( 8) C 5 0.00020 3.01954 + 218. RY ( 9) C 5 0.00016 3.12489 + 219. RY (10) C 5 0.00009 2.40244 + 220. RY (11) C 5 0.00007 2.82919 + 221. RY (12) C 5 0.00004 3.22497 + 222. RY (13) C 5 0.00003 3.01164 + 223. RY (14) C 5 0.00002 2.35848 + 224. RY (15) C 5 0.00002 3.44527 + 225. RY (16) C 5 0.00001 2.75744 + 226. RY (17) C 5 0.00001 2.75720 + 227. RY (18) C 5 0.00001 3.40568 + 228. RY (19) C 5 0.00000 2.88558 + 229. RY (20) C 5 0.00000 5.43912 + 230. RY (21) C 5 0.00000 3.74158 + 231. RY (22) C 5 0.00000 2.78116 + 232. RY (23) C 5 0.00000 4.42457 + 233. RY (24) C 5 0.00000 13.62676 + 234. RY (25) C 5 0.00000 3.74705 + 235. RY (26) C 5 0.00000 5.78939 + 236. RY ( 1) C 6 0.00581 1.61766 + 237. RY ( 2) C 6 0.00323 1.39125 + 238. RY ( 3) C 6 0.00238 0.87417 + 239. RY ( 4) C 6 0.00089 1.72104 + 240. RY ( 5) C 6 0.00057 2.27332 + 241. RY ( 6) C 6 0.00042 3.22083 + 242. RY ( 7) C 6 0.00039 3.15072 + 243. RY ( 8) C 6 0.00031 3.26856 + 244. RY ( 9) C 6 0.00029 2.36587 + 245. RY (10) C 6 0.00016 2.91329 + 246. RY (11) C 6 0.00011 2.63644 + 247. RY (12) C 6 0.00011 2.48797 + 248. RY (13) C 6 0.00008 2.65586 + 249. RY (14) C 6 0.00006 3.41179 + 250. RY (15) C 6 0.00004 2.86702 + 251. RY (16) C 6 0.00002 3.08956 + 252. RY (17) C 6 0.00001 3.70737 + 253. RY (18) C 6 0.00001 3.07909 + 254. RY (19) C 6 0.00001 3.45492 + 255. RY (20) C 6 0.00001 3.32397 + 256. RY (21) C 6 0.00001 4.12231 + 257. RY (22) C 6 0.00000 3.22245 + 258. RY (23) C 6 0.00000 19.22560 + 259. RY (24) C 6 0.00000 4.05740 + 260. RY (25) C 6 0.00000 3.69406 + 261. RY (26) C 6 0.00000 3.65451 + 262. RY ( 1) C 7 0.00536 1.39454 + 263. RY ( 2) C 7 0.00272 1.29693 + 264. RY ( 3) C 7 0.00161 0.64228 + 265. RY ( 4) C 7 0.00091 1.93878 + 266. RY ( 5) C 7 0.00037 3.05221 + 267. RY ( 6) C 7 0.00035 1.87418 + 268. RY ( 7) C 7 0.00025 2.38159 + 269. RY ( 8) C 7 0.00019 2.32534 + 270. RY ( 9) C 7 0.00017 1.59229 + 271. RY (10) C 7 0.00008 2.80762 + 272. RY (11) C 7 0.00004 3.74504 + 273. RY (12) C 7 0.00003 2.14528 + 274. RY (13) C 7 0.00002 2.60607 + 275. RY (14) C 7 0.00002 2.56283 + 276. RY (15) C 7 0.00001 2.99112 + 277. RY (16) C 7 0.00001 2.61084 + 278. RY (17) C 7 0.00001 3.57655 + 279. RY (18) C 7 0.00000 3.21992 + 280. RY (19) C 7 0.00000 3.72880 + 281. RY (20) C 7 0.00000 3.56723 + 282. RY (21) C 7 0.00000 3.48236 + 283. RY (22) C 7 0.00000 5.98057 + 284. RY (23) C 7 0.00000 4.99260 + 285. RY (24) C 7 0.00000 12.78444 + 286. RY (25) C 7 0.00000 3.51820 + 287. RY (26) C 7 0.00000 5.41066 + 288. RY ( 1) C 8 0.00696 1.45079 + 289. RY ( 2) C 8 0.00416 1.66584 + 290. RY ( 3) C 8 0.00276 1.75601 + 291. RY ( 4) C 8 0.00170 1.88990 + 292. RY ( 5) C 8 0.00132 2.54038 + 293. RY ( 6) C 8 0.00118 2.52655 + 294. RY ( 7) C 8 0.00086 2.59752 + 295. RY ( 8) C 8 0.00069 3.32910 + 296. RY ( 9) C 8 0.00038 3.29924 + 297. RY (10) C 8 0.00030 3.18449 + 298. RY (11) C 8 0.00022 2.82764 + 299. RY (12) C 8 0.00021 2.83865 + 300. RY (13) C 8 0.00017 2.34529 + 301. RY (14) C 8 0.00011 2.76165 + 302. RY (15) C 8 0.00007 2.42133 + 303. RY (16) C 8 0.00004 2.75739 + 304. RY (17) C 8 0.00002 4.01837 + 305. RY (18) C 8 0.00002 3.62231 + 306. RY (19) C 8 0.00001 3.28953 + 307. RY (20) C 8 0.00001 3.87035 + 308. RY (21) C 8 0.00001 3.68572 + 309. RY (22) C 8 0.00000 3.75284 + 310. RY (23) C 8 0.00000 3.65769 + 311. RY (24) C 8 0.00000 9.46217 + 312. RY (25) C 8 0.00000 4.10639 + 313. RY (26) C 8 0.00000 13.63871 + 314. RY ( 1) C 9 0.00244 1.34833 + 315. RY ( 2) C 9 0.00143 1.40274 + 316. RY ( 3) C 9 0.00067 2.23328 + 317. RY ( 4) C 9 0.00056 2.10893 + 318. RY ( 5) C 9 0.00038 1.77142 + 319. RY ( 6) C 9 0.00024 2.66644 + 320. RY ( 7) C 9 0.00015 2.24475 + 321. RY ( 8) C 9 0.00010 2.67571 + 322. RY ( 9) C 9 0.00008 2.61389 + 323. RY (10) C 9 0.00006 2.01533 + 324. RY (11) C 9 0.00004 3.34015 + 325. RY (12) C 9 0.00003 2.05226 + 326. RY (13) C 9 0.00001 2.91193 + 327. RY (14) C 9 0.00001 2.68150 + 328. RY (15) C 9 0.00001 2.70321 + 329. RY (16) C 9 0.00001 3.13292 + 330. RY (17) C 9 0.00001 2.96189 + 331. RY (18) C 9 0.00000 2.99668 + 332. RY (19) C 9 0.00000 3.04546 + 333. RY (20) C 9 0.00000 4.00895 + 334. RY (21) C 9 0.00000 2.52484 + 335. RY (22) C 9 0.00000 3.38275 + 336. RY (23) C 9 0.00000 8.57101 + 337. RY (24) C 9 0.00000 4.85425 + 338. RY (25) C 9 0.00000 6.15098 + 339. RY (26) C 9 0.00000 9.96539 + 340. RY ( 1) C 10 0.00181 1.41886 + 341. RY ( 2) C 10 0.00125 1.69279 + 342. RY ( 3) C 10 0.00053 1.37770 + 343. RY ( 4) C 10 0.00031 1.95256 + 344. RY ( 5) C 10 0.00018 2.22797 + 345. RY ( 6) C 10 0.00012 2.79925 + 346. RY ( 7) C 10 0.00009 3.70440 + 347. RY ( 8) C 10 0.00005 1.75521 + 348. RY ( 9) C 10 0.00004 2.24213 + 349. RY (10) C 10 0.00003 2.47566 + 350. RY (11) C 10 0.00002 1.77790 + 351. RY (12) C 10 0.00002 2.40775 + 352. RY (13) C 10 0.00001 2.20773 + 353. RY (14) C 10 0.00001 2.80846 + 354. RY (15) C 10 0.00001 2.53558 + 355. RY (16) C 10 0.00000 3.68001 + 356. RY (17) C 10 0.00000 3.01716 + 357. RY (18) C 10 0.00000 2.66728 + 358. RY (19) C 10 0.00000 3.29751 + 359. RY (20) C 10 0.00000 7.07059 + 360. RY (21) C 10 0.00000 6.99312 + 361. RY (22) C 10 0.00000 3.79048 + 362. RY (23) C 10 0.00000 3.87523 + 363. RY (24) C 10 0.00000 4.90570 + 364. RY (25) C 10 0.00000 8.59704 + 365. RY (26) C 10 0.00000 4.33985 + 366. RY ( 1) C 11 0.00253 1.27440 + 367. RY ( 2) C 11 0.00146 1.37527 + 368. RY ( 3) C 11 0.00067 1.71126 + 369. RY ( 4) C 11 0.00040 2.37039 + 370. RY ( 5) C 11 0.00019 2.24188 + 371. RY ( 6) C 11 0.00015 1.92495 + 372. RY ( 7) C 11 0.00012 3.23395 + 373. RY ( 8) C 11 0.00008 2.67194 + 374. RY ( 9) C 11 0.00006 2.09003 + 375. RY (10) C 11 0.00004 2.46254 + 376. RY (11) C 11 0.00004 2.62628 + 377. RY (12) C 11 0.00002 2.01607 + 378. RY (13) C 11 0.00001 2.32399 + 379. RY (14) C 11 0.00001 2.17892 + 380. RY (15) C 11 0.00001 3.09067 + 381. RY (16) C 11 0.00000 2.67070 + 382. RY (17) C 11 0.00000 3.47654 + 383. RY (18) C 11 0.00000 2.95156 + 384. RY (19) C 11 0.00000 2.90448 + 385. RY (20) C 11 0.00000 8.69348 + 386. RY (21) C 11 0.00000 6.69409 + 387. RY (22) C 11 0.00000 3.51923 + 388. RY (23) C 11 0.00000 5.60960 + 389. RY (24) C 11 0.00000 3.52978 + 390. RY (25) C 11 0.00000 6.17487 + 391. RY (26) C 11 0.00000 6.27085 + 392. RY ( 1) O 12 0.00282 0.98871 + 393. RY ( 2) O 12 0.00114 1.10454 + 394. RY ( 3) O 12 0.00033 2.45860 + 395. RY ( 4) O 12 0.00022 1.70442 + 396. RY ( 5) O 12 0.00020 3.17938 + 397. RY ( 6) O 12 0.00016 2.59272 + 398. RY ( 7) O 12 0.00011 3.00185 + 399. RY ( 8) O 12 0.00007 5.13267 + 400. RY ( 9) O 12 0.00005 4.57458 + 401. RY (10) O 12 0.00005 2.75798 + 402. RY (11) O 12 0.00002 4.25965 + 403. RY (12) O 12 0.00001 5.50497 + 404. RY (13) O 12 0.00001 3.56642 + 405. RY (14) O 12 0.00000 4.34047 + 406. RY (15) O 12 0.00000 4.76911 + 407. RY (16) O 12 0.00000 5.53815 + 408. RY (17) O 12 0.00000 5.55865 + 409. RY (18) O 12 0.00000 15.89236 + 410. RY (19) O 12 0.00000 6.70571 + 411. RY (20) O 12 0.00000 5.58887 + 412. RY (21) O 12 0.00000 11.35929 + 413. RY (22) O 12 0.00000 7.33153 + 414. RY (23) O 12 0.00000 7.50231 + 415. RY (24) O 12 0.00000 20.33678 + 416. RY (25) O 12 0.00000 6.31418 + 417. RY (26) O 12 0.00000 5.28945 + 418. RY ( 1) C 13 0.00316 1.22988 + 419. RY ( 2) C 13 0.00228 1.62812 + 420. RY ( 3) C 13 0.00153 1.22332 + 421. RY ( 4) C 13 0.00069 1.79467 + 422. RY ( 5) C 13 0.00046 1.62634 + 423. RY ( 6) C 13 0.00031 2.28974 + 424. RY ( 7) C 13 0.00011 2.61542 + 425. RY ( 8) C 13 0.00008 2.98758 + 426. RY ( 9) C 13 0.00006 2.43826 + 427. RY (10) C 13 0.00003 2.77851 + 428. RY (11) C 13 0.00001 2.07595 + 429. RY (12) C 13 0.00001 1.82960 + 430. RY (13) C 13 0.00001 2.38531 + 431. RY (14) C 13 0.00001 3.84515 + 432. RY (15) C 13 0.00000 2.74228 + 433. RY (16) C 13 0.00000 3.73939 + 434. RY (17) C 13 0.00000 2.22668 + 435. RY (18) C 13 0.00000 7.16153 + 436. RY (19) C 13 0.00000 4.48732 + 437. RY (20) C 13 0.00000 7.55224 + 438. RY (21) C 13 0.00000 3.82869 + 439. RY (22) C 13 0.00000 5.09525 + 440. RY (23) C 13 0.00000 3.75488 + 441. RY (24) C 13 0.00000 3.83122 + 442. RY (25) C 13 0.00000 3.67001 + 443. RY (26) C 13 0.00000 5.43743 + 444. RY ( 1) C 14 0.00319 1.20278 + 445. RY ( 2) C 14 0.00214 1.66257 + 446. RY ( 3) C 14 0.00144 1.26372 + 447. RY ( 4) C 14 0.00066 1.88568 + 448. RY ( 5) C 14 0.00046 1.50628 + 449. RY ( 6) C 14 0.00031 2.45386 + 450. RY ( 7) C 14 0.00014 2.30480 + 451. RY ( 8) C 14 0.00007 3.52784 + 452. RY ( 9) C 14 0.00007 2.39896 + 453. RY (10) C 14 0.00003 2.79571 + 454. RY (11) C 14 0.00002 1.49343 + 455. RY (12) C 14 0.00002 2.39367 + 456. RY (13) C 14 0.00001 2.12486 + 457. RY (14) C 14 0.00000 2.05846 + 458. RY (15) C 14 0.00000 5.72404 + 459. RY (16) C 14 0.00000 2.46212 + 460. RY (17) C 14 0.00000 2.82712 + 461. RY (18) C 14 0.00000 6.56873 + 462. RY (19) C 14 0.00000 3.77921 + 463. RY (20) C 14 0.00000 3.70370 + 464. RY (21) C 14 0.00000 7.68452 + 465. RY (22) C 14 0.00000 5.55897 + 466. RY (23) C 14 0.00000 5.72794 + 467. RY (24) C 14 0.00000 3.85559 + 468. RY (25) C 14 0.00000 3.67291 + 469. RY (26) C 14 0.00000 3.26374 + 470. RY ( 1) O 15 0.00286 0.98626 + 471. RY ( 2) O 15 0.00119 1.13154 + 472. RY ( 3) O 15 0.00050 1.83490 + 473. RY ( 4) O 15 0.00027 2.04234 + 474. RY ( 5) O 15 0.00020 3.20233 + 475. RY ( 6) O 15 0.00015 2.73062 + 476. RY ( 7) O 15 0.00011 3.13506 + 477. RY ( 8) O 15 0.00006 4.71618 + 478. RY ( 9) O 15 0.00005 4.55890 + 479. RY (10) O 15 0.00004 6.01477 + 480. RY (11) O 15 0.00003 4.53992 + 481. RY (12) O 15 0.00002 2.81049 + 482. RY (13) O 15 0.00001 4.86527 + 483. RY (14) O 15 0.00000 4.91927 + 484. RY (15) O 15 0.00000 4.41927 + 485. RY (16) O 15 0.00000 4.42140 + 486. RY (17) O 15 0.00000 9.77710 + 487. RY (18) O 15 0.00000 21.11132 + 488. RY (19) O 15 0.00000 14.28464 + 489. RY (20) O 15 0.00000 5.25525 + 490. RY (21) O 15 0.00000 8.40226 + 491. RY (22) O 15 0.00000 7.84533 + 492. RY (23) O 15 0.00000 5.93085 + 493. RY (24) O 15 0.00000 5.40450 + 494. RY (25) O 15 0.00000 7.27208 + 495. RY (26) O 15 0.00000 6.07580 + 496. RY ( 1) H 16 0.00054 0.64656 + 497. RY ( 2) H 16 0.00011 2.21188 + 498. RY ( 3) H 16 0.00010 2.10898 + 499. RY ( 4) H 16 0.00007 2.55005 + 500. RY ( 5) H 16 0.00001 3.03747 + 501. RY ( 1) H 17 0.00044 0.80195 + 502. RY ( 2) H 17 0.00012 2.21283 + 503. RY ( 3) H 17 0.00010 1.99646 + 504. RY ( 4) H 17 0.00005 2.60092 + 505. RY ( 5) H 17 0.00001 3.03741 + 506. RY ( 1) H 18 0.00099 0.83768 + 507. RY ( 2) H 18 0.00017 2.13976 + 508. RY ( 3) H 18 0.00013 2.24269 + 509. RY ( 4) H 18 0.00008 2.54875 + 510. RY ( 5) H 18 0.00001 3.08177 + 511. RY ( 1) H 19 0.00055 0.98934 + 512. RY ( 2) H 19 0.00009 2.51414 + 513. RY ( 3) H 19 0.00006 2.42489 + 514. RY ( 4) H 19 0.00003 2.38272 + 515. RY ( 5) H 19 0.00001 2.40754 + 516. RY ( 1) H 20 0.00062 0.90226 + 517. RY ( 2) H 20 0.00008 2.48590 + 518. RY ( 3) H 20 0.00006 2.51251 + 519. RY ( 4) H 20 0.00003 2.46319 + 520. RY ( 5) H 20 0.00001 2.29903 + 521. RY ( 1) H 21 0.00046 0.85499 + 522. RY ( 2) H 21 0.00011 2.49168 + 523. RY ( 3) H 21 0.00007 2.50968 + 524. RY ( 4) H 21 0.00002 2.32611 + 525. RY ( 5) H 21 0.00000 2.43679 + 526. RY ( 1) H 22 0.00074 0.87944 + 527. RY ( 2) H 22 0.00010 2.47316 + 528. RY ( 3) H 22 0.00004 2.48043 + 529. RY ( 4) H 22 0.00002 2.50661 + 530. RY ( 5) H 22 0.00001 2.32034 + 531. RY ( 1) H 23 0.00054 0.91647 + 532. RY ( 2) H 23 0.00012 2.49501 + 533. RY ( 3) H 23 0.00007 2.45432 + 534. RY ( 4) H 23 0.00002 2.39480 + 535. RY ( 5) H 23 0.00000 2.37471 + 536. RY ( 1) H 24 0.00091 0.89279 + 537. RY ( 2) H 24 0.00012 2.47355 + 538. RY ( 3) H 24 0.00007 2.41410 + 539. RY ( 4) H 24 0.00002 2.54598 + 540. RY ( 5) H 24 0.00000 2.28346 + 541. RY ( 1) H 25 0.00047 0.84799 + 542. RY ( 2) H 25 0.00012 2.26746 + 543. RY ( 3) H 25 0.00006 2.32013 + 544. RY ( 4) H 25 0.00003 2.20431 + 545. RY ( 5) H 25 0.00001 2.69821 + 546. RY ( 1) H 26 0.00106 0.70492 + 547. RY ( 2) H 26 0.00011 2.32998 + 548. RY ( 3) H 26 0.00003 2.34390 + 549. RY ( 4) H 26 0.00003 2.33522 + 550. RY ( 5) H 26 0.00001 2.67354 + 551. RY ( 1) H 27 0.00044 0.89844 + 552. RY ( 2) H 27 0.00012 2.26394 + 553. RY ( 3) H 27 0.00006 2.29585 + 554. RY ( 4) H 27 0.00003 2.21774 + 555. RY ( 5) H 27 0.00001 2.65826 + 556. RY ( 1) H 28 0.00112 0.71914 + 557. RY ( 2) H 28 0.00011 2.32663 + 558. RY ( 3) H 28 0.00006 2.34009 + 559. RY ( 4) H 28 0.00003 2.41567 + 560. RY ( 5) H 28 0.00001 2.70163 + ------------------------------- + Total Lewis 134.09866 ( 98.6020%) + Valence non-Lewis 1.74686 ( 1.2845%) + Rydberg non-Lewis 0.15448 ( 0.1136%) + ------------------------------- + Total unit 1 136.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 12 2 15 2 END + BOND S 1 2 S 2 3 D 2 7 D 3 4 S 3 16 S 4 5 S 4 17 D 5 6 S 5 11 S 6 7 S 6 8 + S 7 18 S 8 9 S 8 12 S 8 15 S 9 10 S 9 19 S 9 20 S 10 11 S 10 21 S 10 22 + S 11 23 S 11 24 S 12 13 S 13 14 S 13 25 S 13 26 S 14 15 S 14 27 S 14 28 + END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.35802 1. CR ( 1)Br 1 + 2. 2.00000 -71.73833 2. CR ( 2)Br 1 + 3. 2.00000 -41.28733 4. CR ( 4)Br 1 + 4. 2.00000 -41.28344 6. CR ( 6)Br 1 + 5. 2.00000 -41.28185 8. CR ( 8)Br 1 + 6. 2.00000 -21.80837 5. CR ( 5)Br 1 + 7. 2.00000 -21.80429 7. CR ( 7)Br 1 + 8. 2.00000 -21.80260 9. CR ( 9)Br 1 + 9. 2.00000 -2.72890 12. CR (12)Br 1 + 10. 1.99999 -2.73381 11. CR (11)Br 1 + 11. 1.99999 -2.72995 14. CR (14)Br 1 + 12. 1.99999 -19.26525 25. CR ( 1) O 12 + 13. 1.99999 -19.26420 28. CR ( 1) O 15 + 14. 1.99999 -2.73591 13. CR (13)Br 1 + 15. 1.99999 -2.73601 10. CR (10)Br 1 + 16. 1.99999 -10.34163 15. CR ( 1) C 2 + 17. 1.99999 -10.29780 16. CR ( 1) C 3 + 18. 1.99999 -10.29356 17. CR ( 1) C 4 + 19. 1.99999 -14.51446 3. CR ( 3)Br 1 + 20. 1.99999 -10.30287 18. CR ( 1) C 5 + 21. 1.99999 -10.29884 19. CR ( 1) C 6 + 22. 1.99999 -10.29570 20. CR ( 1) C 7 + 23. 1.99999 -10.39595 21. CR ( 1) C 8 + 24. 1.99999 -10.28186 22. CR ( 1) C 9 + 25. 1.99999 -10.28370 23. CR ( 1) C 10 + 26. 1.99999 -10.29056 24. CR ( 1) C 11 + 27. 1.99999 -10.34002 26. CR ( 1) C 13 + 28. 1.99999 -10.33904 27. CR ( 1) C 14 + 29. 1.99405 -0.64157 63. BD ( 1) C 13- C 14 + 30. 1.99181 -0.74932 29. LP ( 1)Br 1 + 31. 1.99053 -0.57976 65. BD ( 1) C 13- H 26 + 32. 1.98975 -0.57887 68. BD ( 1) C 14- H 28 + 33. 1.98690 -0.82764 52. BD ( 1) C 8- O 12 + 34. 1.98600 -0.61065 57. BD ( 1) C 10- C 11 + 35. 1.98512 -0.81460 66. BD ( 1) C 14- O 15 + 36. 1.98482 -0.58443 64. BD ( 1) C 13- H 25 + 37. 1.98437 -0.81231 62. BD ( 1) O 12- C 13 + 38. 1.98379 -0.63300 36. BD ( 1)Br 1- C 2 + 39. 1.98343 -0.58373 67. BD ( 1) C 14- H 27 + 40. 1.98342 -0.71001 37. BD ( 1) C 2- C 3 + 41. 1.98333 -0.81218 53. BD ( 1) C 8- O 15 + 42. 1.98272 -0.71171 38. BD ( 1) C 2- C 7 + 43. 1.98223 -0.60963 54. BD ( 1) C 9- C 10 + 44. 1.98111 -0.63050 51. BD ( 1) C 8- C 9 + 45. 1.98071 -0.54857 58. BD ( 1) C 10- H 21 + 46. 1.98037 -0.54423 59. BD ( 1) C 10- H 22 + 47. 1.97948 -0.62549 47. BD ( 1) C 5- C 11 + 48. 1.97946 -0.55096 55. BD ( 1) C 9- H 19 + 49. 1.97922 -0.57508 42. BD ( 1) C 3- H 16 + 50. 1.97865 -0.68232 43. BD ( 1) C 4- C 5 + 51. 1.97823 -0.57035 44. BD ( 1) C 4- H 17 + 52. 1.97668 -0.56975 50. BD ( 1) C 7- H 18 + 53. 1.97608 -0.55129 60. BD ( 1) C 11- H 23 + 54. 1.97583 -0.54998 56. BD ( 1) C 9- H 20 + 55. 1.97484 -0.68851 40. BD ( 1) C 3- C 4 + 56. 1.97470 -0.68241 45. BD ( 1) C 5- C 6 + 57. 1.97452 -0.63564 49. BD ( 1) C 6- C 8 + 58. 1.97303 -0.36425 30. LP ( 2)Br 1 + 59. 1.96999 -0.68180 48. BD ( 1) C 6- C 7 + 60. 1.96839 -0.54711 61. BD ( 1) C 11- H 24 + 61. 1.96219 -0.60466 34. LP ( 1) O 15 + 62. 1.96009 -0.59859 32. LP ( 1) O 12 + 63. 1.94565 -0.36180 31. LP ( 3)Br 1 + 64. 1.91427 -0.38649 33. LP ( 2) O 12 + 65. 1.91273 -0.38445 35. LP ( 2) O 15 + 66. 1.69146 -0.32851 39. BD ( 2) C 2- C 7 + 67. 1.67686 -0.31421 41. BD ( 2) C 3- C 4 + 68. 1.64206 -0.30493 46. BD ( 2) C 5- C 6 + 69. 0.37049 0.06642 72. BD*( 2) C 2- C 7 + 70. 0.34375 0.09146 79. BD*( 2) C 5- C 6 + 71. 0.31804 0.07717 74. BD*( 2) C 3- C 4 + 72. 0.06635 0.34735 86. BD*( 1) C 8- O 15 + 73. 0.05789 0.43115 82. BD*( 1) C 6- C 8 + 74. 0.05474 0.36349 85. BD*( 1) C 8- O 12 + 75. 0.04250 0.41252 84. BD*( 1) C 8- C 9 + 76. 0.03216 0.42004 101. BD*( 1) C 14- H 28 + 77. 0.03147 0.17375 69. BD*( 1)Br 1- C 2 + 78. 0.03141 0.41885 98. BD*( 1) C 13- H 26 + 79. 0.02918 0.62937 78. BD*( 1) C 5- C 6 + 80. 0.02855 0.40339 96. BD*( 1) C 13- C 14 + 81. 0.02754 0.61247 70. BD*( 1) C 2- C 3 + 82. 0.02633 0.62720 71. BD*( 1) C 2- C 7 + 83. 0.02078 0.62973 81. BD*( 1) C 6- C 7 + 84. 0.02021 0.46758 80. BD*( 1) C 5- C 11 + 85. 0.01863 0.62762 76. BD*( 1) C 4- C 5 + 86. 0.01777 0.43092 97. BD*( 1) C 13- H 25 + 87. 0.01760 0.43594 94. BD*( 1) C 11- H 24 + 88. 0.01721 0.43240 100. BD*( 1) C 14- H 27 + 89. 0.01590 0.37195 95. BD*( 1) O 12- C 13 + 90. 0.01576 0.37712 99. BD*( 1) C 14- O 15 + 91. 0.01576 0.45390 92. BD*( 1) C 10- H 22 + 92. 0.01546 0.48792 83. BD*( 1) C 7- H 18 + 93. 0.01406 0.63909 73. BD*( 1) C 3- C 4 + 94. 0.01373 0.44645 89. BD*( 1) C 9- H 20 + 95. 0.01363 0.48317 77. BD*( 1) C 4- H 17 + 96. 0.01349 0.48303 75. BD*( 1) C 3- H 16 + 97. 0.01230 0.44953 93. BD*( 1) C 11- H 23 + 98. 0.01183 0.43617 87. BD*( 1) C 9- C 10 + 99. 0.01114 0.45420 91. BD*( 1) C 10- H 21 + 100. 0.01078 0.45395 88. BD*( 1) C 9- H 19 + 101. 0.01040 0.43754 90. BD*( 1) C 10- C 11 + 102. 0.00696 1.45079 288. RY ( 1) C 8 + 103. 0.00581 1.61766 236. RY ( 1) C 6 + 104. 0.00536 1.39454 262. RY ( 1) C 7 + 105. 0.00512 1.41877 132. RY ( 1) C 2 + 106. 0.00489 1.72436 210. RY ( 1) C 5 + 107. 0.00456 1.16368 133. RY ( 2) C 2 + 108. 0.00446 1.48709 158. RY ( 1) C 3 + 109. 0.00438 1.65803 184. RY ( 1) C 4 + 110. 0.00416 1.66584 289. RY ( 2) C 8 + 111. 0.00333 0.75884 102. RY ( 1)Br 1 + 112. 0.00323 1.39125 237. RY ( 2) C 6 + 113. 0.00319 1.20278 444. RY ( 1) C 14 + 114. 0.00316 1.22988 418. RY ( 1) C 13 + 115. 0.00286 0.98626 470. RY ( 1) O 15 + 116. 0.00282 0.98871 392. RY ( 1) O 12 + 117. 0.00276 1.75601 290. RY ( 3) C 8 + 118. 0.00273 0.99697 134. RY ( 3) C 2 + 119. 0.00272 1.29693 263. RY ( 2) C 7 + 120. 0.00253 1.27440 366. RY ( 1) C 11 + 121. 0.00246 1.40376 211. RY ( 2) C 5 + 122. 0.00244 1.34833 314. RY ( 1) C 9 + 123. 0.00238 0.87417 238. RY ( 3) C 6 + 124. 0.00228 1.62812 419. RY ( 2) C 13 + 125. 0.00214 1.66257 445. RY ( 2) C 14 + 126. 0.00192 1.26156 159. RY ( 2) C 3 + 127. 0.00181 1.41886 340. RY ( 1) C 10 + 128. 0.00170 0.99294 212. RY ( 3) C 5 + 129. 0.00170 1.88990 291. RY ( 4) C 8 + 130. 0.00161 0.64228 264. RY ( 3) C 7 + 131. 0.00153 1.22332 420. RY ( 3) C 13 + 132. 0.00150 1.35327 185. RY ( 2) C 4 + 133. 0.00146 1.37527 367. RY ( 2) C 11 + 134. 0.00144 1.26372 446. RY ( 3) C 14 + 135. 0.00143 1.40274 315. RY ( 2) C 9 + 136. 0.00139 0.67035 160. RY ( 3) C 3 + 137. 0.00132 2.54038 292. RY ( 5) C 8 + 138. 0.00125 1.69279 341. RY ( 2) C 10 + 139. 0.00119 1.13154 471. RY ( 2) O 15 + 140. 0.00118 2.52655 293. RY ( 6) C 8 + 141. 0.00118 1.03343 103. RY ( 2)Br 1 + 142. 0.00114 0.65219 186. RY ( 3) C 4 + 143. 0.00114 1.10454 393. RY ( 2) O 12 + 144. 0.00112 0.71914 556. RY ( 1) H 28 + 145. 0.00106 0.70492 546. RY ( 1) H 26 + 146. 0.00099 0.83768 506. RY ( 1) H 18 + 147. 0.00091 1.93878 265. RY ( 4) C 7 + 148. 0.00091 0.89279 536. RY ( 1) H 24 + 149. 0.00089 1.72104 239. RY ( 4) C 6 + 150. 0.00086 2.59752 294. RY ( 7) C 8 + 151. 0.00077 1.72505 161. RY ( 4) C 3 + 152. 0.00074 0.87944 526. RY ( 1) H 22 + 153. 0.00069 1.79467 421. RY ( 4) C 13 + 154. 0.00069 3.32910 295. RY ( 8) C 8 + 155. 0.00067 2.23328 316. RY ( 3) C 9 + 156. 0.00067 1.71126 368. RY ( 3) C 11 + 157. 0.00066 1.88568 447. RY ( 4) C 14 + 158. 0.00062 1.99467 213. RY ( 4) C 5 + 159. 0.00062 0.90226 516. RY ( 1) H 20 + 160. 0.00061 1.29328 135. RY ( 4) C 2 + 161. 0.00060 2.22368 187. RY ( 4) C 4 + 162. 0.00057 2.27332 240. RY ( 5) C 6 + 163. 0.00056 2.10893 317. RY ( 4) C 9 + 164. 0.00055 0.98934 511. RY ( 1) H 19 + 165. 0.00055 1.63745 136. RY ( 5) C 2 + 166. 0.00054 0.91647 531. RY ( 1) H 23 + 167. 0.00054 0.64656 496. RY ( 1) H 16 + 168. 0.00053 1.37770 342. RY ( 3) C 10 + 169. 0.00050 1.83490 472. RY ( 3) O 15 + 170. 0.00047 2.68502 137. RY ( 6) C 2 + 171. 0.00047 0.84799 541. RY ( 1) H 25 + 172. 0.00046 1.50628 448. RY ( 5) C 14 + 173. 0.00046 0.85499 521. RY ( 1) H 21 + 174. 0.00046 1.62634 422. RY ( 5) C 13 + 175. 0.00044 0.80195 501. RY ( 1) H 17 + 176. 0.00044 0.89844 551. RY ( 1) H 27 + 177. 0.00043 3.08039 214. RY ( 5) C 5 + 178. 0.00042 3.22083 241. RY ( 6) C 6 + 179. 0.00040 2.37039 369. RY ( 4) C 11 + 180. 0.00039 3.15072 242. RY ( 7) C 6 + 181. 0.00038 1.77142 318. RY ( 5) C 9 + 182. 0.00038 3.26175 215. RY ( 6) C 5 + 183. 0.00038 3.29924 296. RY ( 9) C 8 + 184. 0.00037 3.05221 266. RY ( 5) C 7 + 185. 0.00036 3.01311 188. RY ( 5) C 4 + 186. 0.00036 2.67059 162. RY ( 5) C 3 + 187. 0.00035 1.87418 267. RY ( 6) C 7 + 188. 0.00034 1.94054 163. RY ( 6) C 3 + 189. 0.00033 2.45860 394. RY ( 3) O 12 + 190. 0.00031 2.28974 423. RY ( 6) C 13 + 191. 0.00031 0.99639 138. RY ( 7) C 2 + 192. 0.00031 2.45386 449. RY ( 6) C 14 + 193. 0.00031 1.95256 343. RY ( 4) C 10 + 194. 0.00031 3.13942 216. RY ( 7) C 5 + 195. 0.00031 3.26856 243. RY ( 8) C 6 + 196. 0.00030 3.18449 297. RY (10) C 8 + 197. 0.00029 2.36587 244. RY ( 9) C 6 + 198. 0.00027 2.04234 473. RY ( 4) O 15 + 199. 0.00026 3.27420 139. RY ( 8) C 2 + 200. 0.00025 3.17311 189. RY ( 6) C 4 + 201. 0.00025 2.38159 268. RY ( 7) C 7 + 202. 0.00025 3.36582 140. RY ( 9) C 2 + 203. 0.00024 2.66644 319. RY ( 6) C 9 + 204. 0.00022 2.82764 298. RY (11) C 8 + 205. 0.00022 1.70442 395. RY ( 4) O 12 + 206. 0.00021 0.79699 104. RY ( 3)Br 1 + 207. 0.00021 2.83865 299. RY (12) C 8 + 208. 0.00020 3.01954 217. RY ( 8) C 5 + 209. 0.00020 3.17938 396. RY ( 5) O 12 + 210. 0.00020 3.20233 474. RY ( 5) O 15 + 211. 0.00019 2.32534 269. RY ( 8) C 7 + 212. 0.00019 2.24188 370. RY ( 5) C 11 + 213. 0.00018 1.04857 105. RY ( 4)Br 1 + 214. 0.00018 2.22797 344. RY ( 5) C 10 + 215. 0.00017 2.34529 300. RY (13) C 8 + 216. 0.00017 2.13976 507. RY ( 2) H 18 + 217. 0.00017 1.59229 270. RY ( 9) C 7 + 218. 0.00016 2.49640 164. RY ( 7) C 3 + 219. 0.00016 3.12489 218. RY ( 9) C 5 + 220. 0.00016 2.91329 245. RY (10) C 6 + 221. 0.00016 2.59272 397. RY ( 6) O 12 + 222. 0.00015 1.92495 371. RY ( 6) C 11 + 223. 0.00015 2.24475 320. RY ( 7) C 9 + 224. 0.00015 2.73062 475. RY ( 6) O 15 + 225. 0.00014 2.30480 450. RY ( 7) C 14 + 226. 0.00013 1.70428 165. RY ( 8) C 3 + 227. 0.00013 2.24269 508. RY ( 3) H 18 + 228. 0.00012 2.21283 502. RY ( 2) H 17 + 229. 0.00012 3.23395 372. RY ( 7) C 11 + 230. 0.00012 2.49501 532. RY ( 2) H 23 + 231. 0.00012 2.79925 345. RY ( 6) C 10 + 232. 0.00012 2.47355 537. RY ( 2) H 24 + 233. 0.00012 2.26746 542. RY ( 2) H 25 + 234. 0.00012 2.26394 552. RY ( 2) H 27 + 235. 0.00011 2.21188 497. RY ( 2) H 16 + 236. 0.00011 2.63644 246. RY (11) C 6 + 237. 0.00011 3.00185 398. RY ( 7) O 12 + 238. 0.00011 2.61542 424. RY ( 7) C 13 + 239. 0.00011 2.32998 547. RY ( 2) H 26 + 240. 0.00011 2.32663 557. RY ( 2) H 28 + 241. 0.00011 2.76165 301. RY (14) C 8 + 242. 0.00011 3.13506 476. RY ( 7) O 15 + 243. 0.00011 0.53141 106. RY ( 5)Br 1 + 244. 0.00011 2.48797 247. RY (12) C 6 + 245. 0.00011 2.49168 522. RY ( 2) H 21 + 246. 0.00010 2.67571 321. RY ( 8) C 9 + 247. 0.00010 2.10898 498. RY ( 3) H 16 + 248. 0.00010 2.45422 190. RY ( 7) C 4 + 249. 0.00010 1.99646 503. RY ( 3) H 17 + 250. 0.00010 2.47316 527. RY ( 2) H 22 + 251. 0.00009 3.70440 346. RY ( 7) C 10 + 252. 0.00009 2.51414 512. RY ( 2) H 19 + 253. 0.00009 2.40244 219. RY (10) C 5 + 254. 0.00008 2.54875 509. RY ( 4) H 18 + 255. 0.00008 2.61389 322. RY ( 9) C 9 + 256. 0.00008 2.28361 141. RY (10) C 2 + 257. 0.00008 2.90040 166. RY ( 9) C 3 + 258. 0.00008 2.65586 248. RY (13) C 6 + 259. 0.00008 2.80762 271. RY (10) C 7 + 260. 0.00008 2.48590 517. RY ( 2) H 20 + 261. 0.00008 2.98758 425. RY ( 8) C 13 + 262. 0.00008 2.67194 373. RY ( 8) C 11 + 263. 0.00007 5.13267 399. RY ( 8) O 12 + 264. 0.00007 2.50968 523. RY ( 3) H 21 + 265. 0.00007 3.52784 451. RY ( 8) C 14 + 266. 0.00007 2.55005 499. RY ( 4) H 16 + 267. 0.00007 2.45432 533. RY ( 3) H 23 + 268. 0.00007 2.41410 538. RY ( 3) H 24 + 269. 0.00007 2.82919 220. RY (11) C 5 + 270. 0.00007 2.42133 302. RY (15) C 8 + 271. 0.00007 2.39896 452. RY ( 9) C 14 + 272. 0.00006 4.71618 477. RY ( 8) O 15 + 273. 0.00006 2.29585 553. RY ( 3) H 27 + 274. 0.00006 3.41179 249. RY (14) C 6 + 275. 0.00006 2.01533 323. RY (10) C 9 + 276. 0.00006 2.34009 558. RY ( 3) H 28 + 277. 0.00006 2.42489 513. RY ( 3) H 19 + 278. 0.00006 2.05250 191. RY ( 8) C 4 + 279. 0.00006 2.51251 518. RY ( 3) H 20 + 280. 0.00006 2.32013 543. RY ( 3) H 25 + 281. 0.00006 2.09003 374. RY ( 9) C 11 + 282. 0.00006 2.43826 426. RY ( 9) C 13 + 283. 0.00005 2.73105 167. RY (10) C 3 + 284. 0.00005 4.57458 400. RY ( 9) O 12 + 285. 0.00005 2.60092 504. RY ( 4) H 17 + 286. 0.00005 2.75798 401. RY (10) O 12 + 287. 0.00005 4.55890 478. RY ( 9) O 15 + 288. 0.00005 1.75521 347. RY ( 8) C 10 + 289. 0.00005 2.76231 192. RY ( 9) C 4 + 290. 0.00004 2.46254 375. RY (10) C 11 + 291. 0.00004 2.48043 528. RY ( 3) H 22 + 292. 0.00004 3.22497 221. RY (12) C 5 + 293. 0.00004 2.86702 250. RY (15) C 6 + 294. 0.00004 3.34015 324. RY (11) C 9 + 295. 0.00004 3.74504 272. RY (11) C 7 + 296. 0.00004 2.24213 348. RY ( 9) C 10 + 297. 0.00004 2.75739 303. RY (16) C 8 + 298. 0.00004 2.66053 193. RY (10) C 4 + 299. 0.00003 1.25213 107. RY ( 6)Br 1 + 300. 0.00004 2.62628 376. RY (11) C 11 + 301. 0.00003 2.79571 453. RY (10) C 14 + 302. 0.00004 6.01477 479. RY (10) O 15 + 303. 0.00003 2.34390 548. RY ( 3) H 26 + 304. 0.00003 3.01164 222. RY (13) C 5 + 305. 0.00003 2.14528 273. RY (12) C 7 + 306. 0.00003 2.77851 427. RY (10) C 13 + 307. 0.00003 2.38272 514. RY ( 4) H 19 + 308. 0.00003 2.05226 325. RY (12) C 9 + 309. 0.00003 2.20431 544. RY ( 4) H 25 + 310. 0.00003 2.21774 554. RY ( 4) H 27 + 311. 0.00003 2.41567 559. RY ( 4) H 28 + 312. 0.00003 2.86074 142. RY (11) C 2 + 313. 0.00003 2.47566 349. RY (10) C 10 + 314. 0.00003 2.46319 519. RY ( 4) H 20 + 315. 0.00003 2.33522 549. RY ( 4) H 26 + 316. 0.00003 4.53992 480. RY (11) O 15 + 317. 0.00002 4.01837 304. RY (17) C 8 + 318. 0.00002 2.35848 223. RY (14) C 5 + 319. 0.00002 3.08956 251. RY (16) C 6 + 320. 0.00002 1.77790 350. RY (11) C 10 + 321. 0.00002 4.25965 402. RY (11) O 12 + 322. 0.00002 1.19550 108. RY ( 7)Br 1 + 323. 0.00002 2.60607 274. RY (13) C 7 + 324. 0.00002 1.49343 454. RY (11) C 14 + 325. 0.00002 2.50661 529. RY ( 4) H 22 + 326. 0.00002 2.54598 539. RY ( 4) H 24 + 327. 0.00002 3.62231 305. RY (18) C 8 + 328. 0.00002 3.44527 224. RY (15) C 5 + 329. 0.00002 2.56283 275. RY (14) C 7 + 330. 0.00002 2.40775 351. RY (12) C 10 + 331. 0.00002 2.01607 377. RY (12) C 11 + 332. 0.00002 2.85118 143. RY (12) C 2 + 333. 0.00002 2.26979 194. RY (11) C 4 + 334. 0.00002 2.39367 455. RY (12) C 14 + 335. 0.00002 2.81049 481. RY (12) O 15 + 336. 0.00002 2.32611 524. RY ( 4) H 21 + 337. 0.00002 2.39480 534. RY ( 4) H 23 + 338. 0.00001 2.15492 195. RY (12) C 4 + 339. 0.00001 3.70737 252. RY (17) C 6 + 340. 0.00001 2.99112 276. RY (15) C 7 + 341. 0.00001 2.91193 326. RY (13) C 9 + 342. 0.00001 2.32399 378. RY (13) C 11 + 343. 0.00001 2.07595 428. RY (11) C 13 + 344. 0.00001 3.08177 510. RY ( 5) H 18 + 345. 0.00001 2.75744 225. RY (16) C 5 + 346. 0.00001 3.07909 253. RY (18) C 6 + 347. 0.00001 3.28953 306. RY (19) C 8 + 348. 0.00001 5.50497 403. RY (12) O 12 + 349. 0.00001 1.46709 109. RY ( 8)Br 1 + 350. 0.00001 2.99852 168. RY (11) C 3 + 351. 0.00001 2.94428 196. RY (13) C 4 + 352. 0.00001 3.45492 254. RY (19) C 6 + 353. 0.00001 2.70163 560. RY ( 5) H 28 + 354. 0.00001 2.68150 327. RY (14) C 9 + 355. 0.00001 3.30363 144. RY (13) C 2 + 356. 0.00001 2.27024 169. RY (12) C 3 + 357. 0.00001 2.38850 145. RY (14) C 2 + 358. 0.00001 2.75720 226. RY (17) C 5 + 359. 0.00001 3.32397 255. RY (20) C 6 + 360. 0.00001 2.61084 277. RY (16) C 7 + 361. 0.00001 3.87035 307. RY (20) C 8 + 362. 0.00001 2.70321 328. RY (15) C 9 + 363. 0.00001 2.20773 352. RY (13) C 10 + 364. 0.00001 2.17892 379. RY (14) C 11 + 365. 0.00001 1.82960 429. RY (12) C 13 + 366. 0.00001 2.12486 456. RY (13) C 14 + 367. 0.00001 2.69821 545. RY ( 5) H 25 + 368. 0.00001 2.67354 550. RY ( 5) H 26 + 369. 0.00001 2.65826 555. RY ( 5) H 27 + 370. 0.00001 3.13292 329. RY (16) C 9 + 371. 0.00001 2.80846 353. RY (14) C 10 + 372. 0.00001 3.56642 404. RY (13) O 12 + 373. 0.00001 2.40754 515. RY ( 5) H 19 + 374. 0.00001 1.39323 110. RY ( 9)Br 1 + 375. 0.00001 0.98563 111. RY (10)Br 1 + 376. 0.00001 2.67170 146. RY (15) C 2 + 377. 0.00001 3.63626 170. RY (13) C 3 + 378. 0.00001 2.29827 197. RY (14) C 4 + 379. 0.00001 3.40568 227. RY (18) C 5 + 380. 0.00001 4.12231 256. RY (21) C 6 + 381. 0.00001 3.57655 278. RY (17) C 7 + 382. 0.00001 3.09067 380. RY (15) C 11 + 383. 0.00001 2.38531 430. RY (13) C 13 + 384. 0.00001 3.84515 431. RY (14) C 13 + 385. 0.00001 4.86527 482. RY (13) O 15 + 386. 0.00001 3.03747 500. RY ( 5) H 16 + 387. 0.00001 3.03741 505. RY ( 5) H 17 + 388. 0.00001 2.29903 520. RY ( 5) H 20 + 389. 0.00000 3.85948 112. RY (11)Br 1 + 390. 0.00000 2.09647 113. RY (12)Br 1 + 391. 0.00000 3.32164 147. RY (16) C 2 + 392. 0.00000 2.73097 114. RY (13)Br 1 + 393. 0.00000 4.18760 115. RY (14)Br 1 + 394. 0.00000 2.45275 116. RY (15)Br 1 + 395. 0.00000 2.29578 117. RY (16)Br 1 + 396. 0.00000 2.07066 118. RY (17)Br 1 + 397. 0.00000 2.11753 119. RY (18)Br 1 + 398. 0.00000 2.84409 120. RY (19)Br 1 + 399. 0.00000 1.74223 121. RY (20)Br 1 + 400. 0.00000 1.95264 122. RY (21)Br 1 + 401. 0.00000 3.87796 148. RY (17) C 2 + 402. 0.00000 2.85410 149. RY (18) C 2 + 403. 0.00000 2.82455 123. RY (22)Br 1 + 404. 0.00000 1.77203 124. RY (23)Br 1 + 405. 0.00000 3.60649 125. RY (24)Br 1 + 406. 0.00000 2.99184 126. RY (25)Br 1 + 407. 0.00000 3.65688 127. RY (26)Br 1 + 408. 0.00000 1.93090 128. RY (27)Br 1 + 409. 0.00000 2.11172 129. RY (28)Br 1 + 410. 0.00000 2.90404 130. RY (29)Br 1 + 411. 0.00000 5.04576 150. RY (19) C 2 + 412. 0.00000 5.46476 171. RY (14) C 3 + 413. 0.00000 2.86366 172. RY (15) C 3 + 414. 0.00000 2.66493 173. RY (16) C 3 + 415. 0.00000 5.05214 198. RY (15) C 4 + 416. 0.00000 3.21992 279. RY (18) C 7 + 417. 0.00001 3.68572 308. RY (21) C 8 + 418. 0.00001 2.96189 330. RY (17) C 9 + 419. 0.00000 2.99668 331. RY (18) C 9 + 420. 0.00000 2.62755 131. RY (30)Br 1 + 421. 0.00000 3.44234 151. RY (20) C 2 + 422. 0.00000 10.83559 152. RY (21) C 2 + 423. 0.00000 3.64966 153. RY (22) C 2 + 424. 0.00000 3.89719 154. RY (23) C 2 + 425. 0.00000 3.42246 155. RY (24) C 2 + 426. 0.00000 4.80629 156. RY (25) C 2 + 427. 0.00000 4.91875 157. RY (26) C 2 + 428. 0.00000 3.35989 174. RY (17) C 3 + 429. 0.00000 3.50951 175. RY (18) C 3 + 430. 0.00000 7.10524 176. RY (19) C 3 + 431. 0.00000 2.71933 177. RY (20) C 3 + 432. 0.00000 4.64049 178. RY (21) C 3 + 433. 0.00000 11.73823 179. RY (22) C 3 + 434. 0.00000 3.18449 180. RY (23) C 3 + 435. 0.00000 3.44125 181. RY (24) C 3 + 436. 0.00000 3.14822 182. RY (25) C 3 + 437. 0.00000 3.17358 183. RY (26) C 3 + 438. 0.00000 7.91597 199. RY (16) C 4 + 439. 0.00000 4.00020 200. RY (17) C 4 + 440. 0.00000 6.57930 201. RY (18) C 4 + 441. 0.00000 3.54706 202. RY (19) C 4 + 442. 0.00000 2.71570 203. RY (20) C 4 + 443. 0.00000 2.88558 228. RY (19) C 5 + 444. 0.00000 3.27010 204. RY (21) C 4 + 445. 0.00000 6.03362 205. RY (22) C 4 + 446. 0.00000 3.12677 206. RY (23) C 4 + 447. 0.00000 4.11711 207. RY (24) C 4 + 448. 0.00000 3.60424 208. RY (25) C 4 + 449. 0.00000 3.10717 209. RY (26) C 4 + 450. 0.00000 5.43912 229. RY (20) C 5 + 451. 0.00000 3.74158 230. RY (21) C 5 + 452. 0.00000 2.78116 231. RY (22) C 5 + 453. 0.00000 3.22245 257. RY (22) C 6 + 454. 0.00000 3.72880 280. RY (19) C 7 + 455. 0.00000 4.42457 232. RY (23) C 5 + 456. 0.00000 13.62676 233. RY (24) C 5 + 457. 0.00000 3.74705 234. RY (25) C 5 + 458. 0.00000 5.78939 235. RY (26) C 5 + 459. 0.00000 19.22560 258. RY (23) C 6 + 460. 0.00000 4.05740 259. RY (24) C 6 + 461. 0.00000 3.69406 260. RY (25) C 6 + 462. 0.00000 3.65451 261. RY (26) C 6 + 463. 0.00000 3.56723 281. RY (20) C 7 + 464. 0.00000 3.48236 282. RY (21) C 7 + 465. 0.00000 3.75284 309. RY (22) C 8 + 466. 0.00000 3.65769 310. RY (23) C 8 + 467. 0.00000 3.04546 332. RY (19) C 9 + 468. 0.00001 2.53558 354. RY (15) C 10 + 469. 0.00000 3.68001 355. RY (16) C 10 + 470. 0.00000 4.34047 405. RY (14) O 12 + 471. 0.00000 5.98057 283. RY (22) C 7 + 472. 0.00000 4.99260 284. RY (23) C 7 + 473. 0.00000 12.78444 285. RY (24) C 7 + 474. 0.00000 3.51820 286. RY (25) C 7 + 475. 0.00000 5.41066 287. RY (26) C 7 + 476. 0.00000 9.46217 311. RY (24) C 8 + 477. 0.00000 4.10639 312. RY (25) C 8 + 478. 0.00000 13.63871 313. RY (26) C 8 + 479. 0.00000 4.00895 333. RY (20) C 9 + 480. 0.00000 2.52484 334. RY (21) C 9 + 481. 0.00000 3.38275 335. RY (22) C 9 + 482. 0.00000 3.01716 356. RY (17) C 10 + 483. 0.00000 2.67070 381. RY (16) C 11 + 484. 0.00000 8.57101 336. RY (23) C 9 + 485. 0.00000 4.85425 337. RY (24) C 9 + 486. 0.00000 6.15098 338. RY (25) C 9 + 487. 0.00000 2.66728 357. RY (18) C 10 + 488. 0.00000 3.29751 358. RY (19) C 10 + 489. 0.00000 9.96539 339. RY (26) C 9 + 490. 0.00000 7.07059 359. RY (20) C 10 + 491. 0.00000 6.99312 360. RY (21) C 10 + 492. 0.00000 3.79048 361. RY (22) C 10 + 493. 0.00000 3.87523 362. RY (23) C 10 + 494. 0.00000 4.90570 363. RY (24) C 10 + 495. 0.00000 8.59704 364. RY (25) C 10 + 496. 0.00000 3.47654 382. RY (17) C 11 + 497. 0.00000 2.95156 383. RY (18) C 11 + 498. 0.00000 2.90448 384. RY (19) C 11 + 499. 0.00000 4.76911 406. RY (15) O 12 + 500. 0.00000 2.74228 432. RY (15) C 13 + 501. 0.00000 2.05846 457. RY (14) C 14 + 502. 0.00000 4.91927 483. RY (14) O 15 + 503. 0.00001 2.32034 530. RY ( 5) H 22 + 504. 0.00000 2.37471 535. RY ( 5) H 23 + 505. 0.00000 2.28346 540. RY ( 5) H 24 + 506. 0.00000 4.33985 365. RY (26) C 10 + 507. 0.00000 8.69348 385. RY (20) C 11 + 508. 0.00000 6.69409 386. RY (21) C 11 + 509. 0.00000 3.51923 387. RY (22) C 11 + 510. 0.00000 5.60960 388. RY (23) C 11 + 511. 0.00000 3.52978 389. RY (24) C 11 + 512. 0.00000 5.53815 407. RY (16) O 12 + 513. 0.00000 5.55865 408. RY (17) O 12 + 514. 0.00000 6.17487 390. RY (25) C 11 + 515. 0.00000 6.27085 391. RY (26) C 11 + 516. 0.00000 15.89236 409. RY (18) O 12 + 517. 0.00000 6.70571 410. RY (19) O 12 + 518. 0.00000 5.58887 411. RY (20) O 12 + 519. 0.00000 11.35929 412. RY (21) O 12 + 520. 0.00000 7.33153 413. RY (22) O 12 + 521. 0.00000 7.50231 414. RY (23) O 12 + 522. 0.00000 20.33678 415. RY (24) O 12 + 523. 0.00000 6.31418 416. RY (25) O 12 + 524. 0.00000 3.73939 433. RY (16) C 13 + 525. 0.00000 2.22668 434. RY (17) C 13 + 526. 0.00000 5.72404 458. RY (15) C 14 + 527. 0.00000 5.28945 417. RY (26) O 12 + 528. 0.00000 7.16153 435. RY (18) C 13 + 529. 0.00000 4.48732 436. RY (19) C 13 + 530. 0.00000 7.55224 437. RY (20) C 13 + 531. 0.00000 3.82869 438. RY (21) C 13 + 532. 0.00000 5.09525 439. RY (22) C 13 + 533. 0.00000 3.75488 440. RY (23) C 13 + 534. 0.00000 3.83122 441. RY (24) C 13 + 535. 0.00000 3.67001 442. RY (25) C 13 + 536. 0.00000 5.43743 443. RY (26) C 13 + 537. 0.00000 2.46212 459. RY (16) C 14 + 538. 0.00000 2.82712 460. RY (17) C 14 + 539. 0.00000 6.56873 461. RY (18) C 14 + 540. 0.00000 3.77921 462. RY (19) C 14 + 541. 0.00000 3.70370 463. RY (20) C 14 + 542. 0.00000 7.68452 464. RY (21) C 14 + 543. 0.00000 5.55897 465. RY (22) C 14 + 544. 0.00000 5.72794 466. RY (23) C 14 + 545. 0.00000 3.85559 467. RY (24) C 14 + 546. 0.00000 3.67291 468. RY (25) C 14 + 547. 0.00000 3.26374 469. RY (26) C 14 + 548. 0.00000 4.41927 484. RY (15) O 15 + 549. 0.00000 4.42140 485. RY (16) O 15 + 550. 0.00000 2.43679 525. RY ( 5) H 21 + 551. 0.00000 9.77710 486. RY (17) O 15 + 552. 0.00000 21.11132 487. RY (18) O 15 + 553. 0.00000 14.28464 488. RY (19) O 15 + 554. 0.00000 5.25525 489. RY (20) O 15 + 555. 0.00000 8.40226 490. RY (21) O 15 + 556. 0.00000 7.84533 491. RY (22) O 15 + 557. 0.00000 5.93085 492. RY (23) O 15 + 558. 0.00000 5.40450 493. RY (24) O 15 + 559. 0.00000 7.27208 494. RY (25) O 15 + 560. 0.00000 6.07580 495. RY (26) O 15 + + NBO analysis completed in 12.78 CPU seconds (13 wall seconds) + Maximum scratch memory used by NBO was 3309750 words (25.25 MB) + Maximum scratch memory used by G16NBO was 482858 words (3.68 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2187408.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2187408.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr42_wb97xd_popncreated by GaussianPrep + NAtoms= 28 NBasis= 560 NBsUse= 560 ICharg= 0 Multip= 1 NE= 136 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 560 LenBuf= 2048 NRI=1 N= 560 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 313600 LenBuf= 2048 NRI=1 N= 560 560 + Store file 10524 Len= 313600. + NPA CHARGES NI= 0 NR= 1 NTot= 28 LenBuf= 2048 NRI=1 N= 28 + Recovered energy= -3189.79587373 dipole= 0.922299532946 0.035554450903 0.144740552437 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C12H13Br1O2\RPATON\23-Sep-2024\0\\ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr42_wb97xd_pop + ncreated by GaussianPrep\\0,1\Br,0,-3.420394,-0.49755,-0.039705\C,0,-1 + .762308,0.422996,0.000332\C,0,-1.745816,1.795267,0.187744\C,0,-0.52812 + 8,2.448515,0.197619\C,0,0.67356,1.763976,0.03712\C,0,0.633609,0.380557 + ,-0.131247\C,0,-0.588518,-0.282921,-0.162404\C,0,1.920919,-0.42906,-0. + 21877\C,0,3.090406,0.416648,-0.689341\C,0,3.207452,1.671665,0.162771\C + ,0,1.967947,2.540354,-0.008875\O,0,1.727242,-1.549088,-1.059837\C,0,2. + 12051,-2.714637,-0.361651\C,0,1.901508,-2.316815,1.084873\O,0,2.244887 + ,-0.948742,1.068564\H,0,-2.668581,2.3441,0.316203\H,0,-0.508555,3.5241 + 57,0.331763\H,0,-0.614272,-1.348935,-0.335874\H,0,3.992606,-0.19386,-0 + .633513\H,0,2.921495,0.677565,-1.737615\H,0,4.098394,2.237905,-0.11281 + 4\H,0,3.321589,1.38083,1.2094\H,0,1.945022,3.330343,0.744598\H,0,2.017 + 973,3.046082,-0.979914\H,0,1.497824,-3.545012,-0.693187\H,0,3.172982,- + 2.947952,-0.556775\H,0,2.555257,-2.829355,1.789037\H,0,0.858158,-2.458 + 254,1.38954\\Version=ES64L-G16RevC.01\State=1-A\HF=-3189.7958737\RMSD= + 9.974e-09\Dipole=0.9222995,0.0355544,0.1447406\Quadrupole=-1.922947,7. + 9137993,-5.9908523,-2.117872,-0.737161,-1.3950724\PG=C01 [X(C12H13Br1O + 2)]\\@ + The archive entry for this job was punched. + + + WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. + IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. + -- ST. AUGUSTINE (FIFTH CENTURY) + Job cpu time: 0 days 1 hours 51 minutes 59.9 seconds. + Elapsed time: 0 days 0 hours 4 minutes 42.7 seconds. + File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 17 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 04:02:55 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr43_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr43_wb97xd_popn.log new file mode 100644 index 0000000..56c0c89 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr43_wb97xd_popn.log @@ -0,0 +1,4855 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr43_wb97xd_popn.com + Output=arbr43_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2188375.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2188376. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr43_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr43_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.00116 -0.25444 -0.02732 + C 1.1586 0.19133 0.01031 + C 0.78099 1.52451 0.05866 + C -0.56914 1.82257 0.07863 + C -1.54753 0.83566 0.05894 + C -1.13099 -0.4953 0.02069 + C 0.22255 -0.82039 -0.00952 + O -1.99169 -1.54149 -0.01325 + C -3.35283 -1.26464 0.28223 + C -3.83766 -0.01327 -0.42085 + C -3.01579 1.1767 0.05757 + H 1.52379 2.30906 0.07343 + H -0.8792 2.86137 0.10231 + H 0.51195 -1.86117 -0.04546 + H -3.90261 -2.1491 -0.03532 + H -3.466 -1.15818 1.36812 + H -3.72434 -0.14542 -1.49969 + H -4.89907 0.13368 -0.21546 + H -3.32925 1.4549 1.06881 + H -3.19146 2.04911 -0.57436 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.001159 -0.254439 -0.027323 + 2 6 0 1.158595 0.191327 0.010306 + 3 6 0 0.780986 1.524508 0.058661 + 4 6 0 -0.569136 1.822566 0.078626 + 5 6 0 -1.547533 0.835660 0.058941 + 6 6 0 -1.130991 -0.495298 0.020687 + 7 6 0 0.222553 -0.820393 -0.009521 + 8 8 0 -1.991688 -1.541486 -0.013253 + 9 6 0 -3.352834 -1.264637 0.282233 + 10 6 0 -3.837664 -0.013268 -0.420850 + 11 6 0 -3.015786 1.176702 0.057574 + 12 1 0 1.523788 2.309056 0.073429 + 13 1 0 -0.879203 2.861374 0.102313 + 14 1 0 0.511954 -1.861170 -0.045460 + 15 1 0 -3.902605 -2.149099 -0.035318 + 16 1 0 -3.466004 -1.158178 1.368123 + 17 1 0 -3.724340 -0.145424 -1.499687 + 18 1 0 -4.899073 0.133675 -0.215463 + 19 1 0 -3.329252 1.454899 1.068814 + 20 1 0 -3.191457 2.049106 -0.574362 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.896092 0.000000 + 3 C 2.846263 1.386470 0.000000 + 4 C 4.131850 2.377112 1.382775 0.000000 + 5 C 4.678286 2.782204 2.428274 1.389832 0.000000 + 6 C 4.139442 2.390348 2.781495 2.385693 1.395141 + 7 C 2.835714 1.378458 2.411443 2.760394 2.424954 + 8 O 5.156085 3.595480 4.134394 3.653620 2.419361 + 9 C 6.441238 4.748344 4.991771 4.161881 2.778528 + 10 C 6.854380 5.019000 4.891484 3.781936 2.489092 + 11 C 6.185386 4.289365 3.812669 2.530549 1.507341 + 12 H 2.960453 2.149913 1.080504 2.148728 3.406482 + 13 H 4.978183 3.360095 2.131981 1.084354 2.133556 + 14 H 2.962778 2.152672 3.397946 3.841102 3.394890 + 15 H 7.159033 5.576327 5.953171 5.186436 3.803161 + 16 H 6.677440 5.005172 5.191187 4.351951 3.061026 + 17 H 6.885643 5.122161 5.051246 4.039724 2.851374 + 18 H 7.911997 6.062148 5.854283 4.656951 3.435244 + 19 H 6.648117 4.780986 4.233121 2.955316 2.139585 + 20 H 6.629786 4.766144 4.056627 2.711878 2.139161 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.392365 0.000000 + 8 O 1.355161 2.328702 0.000000 + 9 C 2.365772 3.614674 1.420097 0.000000 + 10 C 2.784490 4.160049 2.430887 1.515028 0.000000 + 11 C 2.519801 3.805224 2.905570 2.474714 1.523286 + 12 H 3.861999 3.390213 5.214668 6.049489 5.863674 + 13 H 3.367092 3.844708 4.542703 4.814062 4.158095 + 14 H 2.137580 1.080861 2.524175 3.924261 4.740763 + 15 H 3.228008 4.333942 2.005314 1.088742 2.171319 + 16 H 2.776199 3.951893 2.056388 1.096949 2.156241 + 17 H 3.026451 4.272487 2.675922 2.136795 1.092793 + 18 H 3.827508 5.213800 3.361538 2.143323 1.091039 + 19 H 3.119966 4.353743 3.455180 2.831103 2.152463 + 20 H 3.327701 4.495390 3.827093 3.426469 2.166688 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 4.678697 0.000000 + 13 H 2.721233 2.465817 0.000000 + 14 H 4.656633 4.292869 4.925401 0.000000 + 15 H 3.443259 7.023725 5.853609 4.423950 0.000000 + 16 H 2.715124 6.212565 4.944756 4.279786 1.772623 + 17 H 2.162204 6.003500 4.438698 4.796326 2.488146 + 18 H 2.170075 6.787406 4.868334 5.769534 2.497290 + 19 H 1.094651 5.027163 2.985806 5.195458 3.812695 + 20 H 1.091463 4.766628 2.542477 5.411585 4.291995 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.052334 0.000000 + 18 H 2.496060 1.762704 0.000000 + 19 H 2.633716 3.051938 2.420607 0.000000 + 20 H 3.759693 2.440523 2.591069 1.752740 0.000000 + Stoichiometry C9H9BrO + Framework group C1[X(C9H9BrO)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 -3.001159 -0.254439 0.027323 + 2 6 0 -1.158595 0.191327 -0.010306 + 3 6 0 -0.780986 1.524508 -0.058661 + 4 6 0 0.569136 1.822566 -0.078626 + 5 6 0 1.547533 0.835660 -0.058941 + 6 6 0 1.130991 -0.495298 -0.020687 + 7 6 0 -0.222553 -0.820393 0.009521 + 8 8 0 1.991688 -1.541486 0.013253 + 9 6 0 3.352834 -1.264637 -0.282233 + 10 6 0 3.837664 -0.013268 0.420850 + 11 6 0 3.015786 1.176702 -0.057574 + 12 1 0 -1.523788 2.309056 -0.073429 + 13 1 0 0.879203 2.861374 -0.102313 + 14 1 0 -0.511954 -1.861170 0.045460 + 15 1 0 3.902605 -2.149099 0.035318 + 16 1 0 3.466004 -1.158178 -1.368123 + 17 1 0 3.724340 -0.145424 1.499687 + 18 1 0 4.899073 0.133675 0.215463 + 19 1 0 3.329252 1.454899 -1.068814 + 20 1 0 3.191457 2.049106 0.574362 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.4664712 0.3727795 0.3276344 + Standard basis: def2TZVP (5D, 7F) + There are 469 symmetry adapted cartesian basis functions of A symmetry. + There are 412 symmetry adapted basis functions of A symmetry. + 412 basis functions, 696 primitive gaussians, 469 cartesian basis functions + 53 alpha electrons 53 beta electrons + nuclear repulsion energy 827.7125251696 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 827.7003016908 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 13203 NPrTT= 43384 LenC2= 12549 LenP2D= 31166. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 412 RedAO= T EigKep= 6.90D-06 NBF= 412 + NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2997.83244588 A.U. after 18 cycles + NFock= 18 Conv=0.69D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.12336 -62.67179 -56.46293 -56.45941 -56.45933 + Alpha occ. eigenvalues -- -19.28409 -10.35379 -10.34528 -10.34336 -10.29946 + Alpha occ. eigenvalues -- -10.29921 -10.29624 -10.29618 -10.29138 -10.29055 + Alpha occ. eigenvalues -- -8.81298 -6.63450 -6.62318 -6.62291 -2.73845 + Alpha occ. eigenvalues -- -2.73509 -2.73491 -2.72574 -2.72574 -1.18035 + Alpha occ. eigenvalues -- -0.97937 -0.92674 -0.90083 -0.85900 -0.83314 + Alpha occ. eigenvalues -- -0.77178 -0.73739 -0.71368 -0.65760 -0.61225 + Alpha occ. eigenvalues -- -0.60031 -0.59068 -0.54797 -0.53517 -0.53093 + Alpha occ. eigenvalues -- -0.52394 -0.50087 -0.49083 -0.47753 -0.45838 + Alpha occ. eigenvalues -- -0.45169 -0.42742 -0.41912 -0.40068 -0.38308 + Alpha occ. eigenvalues -- -0.36801 -0.32158 -0.30102 + Alpha virt. eigenvalues -- 0.04571 0.06158 0.07851 0.10689 0.13716 + Alpha virt. eigenvalues -- 0.14209 0.15246 0.16237 0.16567 0.17392 + Alpha virt. eigenvalues -- 0.18011 0.19624 0.20006 0.21124 0.22413 + Alpha virt. eigenvalues -- 0.23159 0.24016 0.24795 0.27277 0.27617 + Alpha virt. eigenvalues -- 0.28611 0.28841 0.29202 0.29613 0.30329 + Alpha virt. eigenvalues -- 0.30945 0.31861 0.32266 0.33153 0.34281 + Alpha virt. eigenvalues -- 0.36181 0.36626 0.36970 0.37934 0.39106 + Alpha virt. eigenvalues -- 0.39786 0.40189 0.41688 0.42689 0.43167 + Alpha virt. eigenvalues -- 0.43738 0.44778 0.45387 0.46348 0.47746 + Alpha virt. eigenvalues -- 0.47921 0.48292 0.48974 0.49954 0.50173 + Alpha virt. eigenvalues -- 0.50636 0.51626 0.52049 0.52986 0.53369 + Alpha virt. eigenvalues -- 0.53909 0.54398 0.56255 0.56898 0.59139 + Alpha virt. eigenvalues -- 0.60105 0.60869 0.62358 0.63506 0.64933 + Alpha virt. eigenvalues -- 0.65801 0.66775 0.67718 0.71298 0.72271 + Alpha virt. eigenvalues -- 0.73318 0.75379 0.75989 0.76476 0.79066 + Alpha virt. eigenvalues -- 0.80316 0.80879 0.81415 0.82742 0.84031 + Alpha virt. eigenvalues -- 0.85931 0.86741 0.88361 0.89369 0.90446 + Alpha virt. eigenvalues -- 0.92224 0.92862 0.94393 0.95425 0.95995 + Alpha virt. eigenvalues -- 0.97439 0.98713 1.00926 1.01719 1.03117 + Alpha virt. eigenvalues -- 1.04069 1.06871 1.08928 1.10462 1.12202 + Alpha virt. eigenvalues -- 1.14507 1.15779 1.17592 1.18428 1.20102 + Alpha virt. eigenvalues -- 1.20873 1.22379 1.22544 1.24521 1.27493 + Alpha virt. eigenvalues -- 1.27895 1.30493 1.31025 1.31976 1.33191 + Alpha virt. eigenvalues -- 1.34748 1.36055 1.38821 1.41082 1.42604 + Alpha virt. eigenvalues -- 1.42933 1.44421 1.45247 1.46770 1.47960 + Alpha virt. eigenvalues -- 1.51237 1.51680 1.53645 1.54211 1.55948 + Alpha virt. eigenvalues -- 1.57181 1.59122 1.60516 1.61567 1.62679 + Alpha virt. eigenvalues -- 1.63194 1.63860 1.64429 1.66597 1.66755 + Alpha virt. eigenvalues -- 1.68492 1.69146 1.70258 1.71627 1.72229 + Alpha virt. eigenvalues -- 1.72880 1.73942 1.74998 1.77241 1.79295 + Alpha virt. eigenvalues -- 1.79394 1.81551 1.82928 1.84048 1.84296 + Alpha virt. eigenvalues -- 1.87364 1.88810 1.90377 1.91325 1.93395 + Alpha virt. eigenvalues -- 1.95392 1.96716 1.98279 1.99167 2.00443 + Alpha virt. eigenvalues -- 2.00689 2.04362 2.04728 2.06461 2.10402 + Alpha virt. eigenvalues -- 2.10831 2.12489 2.14834 2.14856 2.18276 + Alpha virt. eigenvalues -- 2.21643 2.23977 2.25018 2.26442 2.28068 + Alpha virt. eigenvalues -- 2.29604 2.30806 2.34660 2.35939 2.39576 + Alpha virt. eigenvalues -- 2.40245 2.42078 2.44451 2.45989 2.49127 + Alpha virt. eigenvalues -- 2.50108 2.54173 2.55848 2.58197 2.58829 + Alpha virt. eigenvalues -- 2.59572 2.60986 2.64158 2.66340 2.67124 + Alpha virt. eigenvalues -- 2.68603 2.69481 2.70786 2.71520 2.72940 + Alpha virt. eigenvalues -- 2.73376 2.74522 2.78300 2.78835 2.79788 + Alpha virt. eigenvalues -- 2.81199 2.81652 2.82873 2.83486 2.86409 + Alpha virt. eigenvalues -- 2.86806 2.87899 2.89593 2.92338 2.93516 + Alpha virt. eigenvalues -- 2.94665 2.95755 2.96918 2.98746 3.01117 + Alpha virt. eigenvalues -- 3.02350 3.04181 3.05248 3.07530 3.07906 + Alpha virt. eigenvalues -- 3.10641 3.11128 3.12815 3.14612 3.15347 + Alpha virt. eigenvalues -- 3.17829 3.19458 3.21971 3.23207 3.24456 + Alpha virt. eigenvalues -- 3.25241 3.27115 3.27732 3.28799 3.29980 + Alpha virt. eigenvalues -- 3.31634 3.32149 3.34597 3.34858 3.36380 + Alpha virt. eigenvalues -- 3.37816 3.40006 3.41348 3.42803 3.44125 + Alpha virt. eigenvalues -- 3.45729 3.45936 3.47155 3.47903 3.48959 + Alpha virt. eigenvalues -- 3.50714 3.52401 3.52885 3.54164 3.55291 + Alpha virt. eigenvalues -- 3.55998 3.57553 3.59451 3.60997 3.63168 + Alpha virt. eigenvalues -- 3.63811 3.65161 3.68949 3.69706 3.71815 + Alpha virt. eigenvalues -- 3.73467 3.74810 3.78715 3.83444 3.83937 + Alpha virt. eigenvalues -- 3.85109 3.88483 3.90974 3.92654 3.95227 + Alpha virt. eigenvalues -- 3.97772 4.02440 4.04141 4.05296 4.10831 + Alpha virt. eigenvalues -- 4.11210 4.11747 4.13771 4.18505 4.19157 + Alpha virt. eigenvalues -- 4.20428 4.20951 4.23352 4.27657 4.29287 + Alpha virt. eigenvalues -- 4.29938 4.32343 4.33115 4.34655 4.35557 + Alpha virt. eigenvalues -- 4.39570 4.40410 4.40941 4.44258 4.48423 + Alpha virt. eigenvalues -- 4.49146 4.51933 4.54252 4.61923 4.63696 + Alpha virt. eigenvalues -- 4.65278 4.68713 4.69295 4.75336 4.76228 + Alpha virt. eigenvalues -- 4.79671 4.81554 4.85729 4.88646 4.95164 + Alpha virt. eigenvalues -- 4.97086 4.99501 5.01533 5.10131 5.16732 + Alpha virt. eigenvalues -- 5.27226 5.31120 5.41045 5.46435 5.52147 + Alpha virt. eigenvalues -- 5.54041 5.62874 5.74217 5.90250 6.02578 + Alpha virt. eigenvalues -- 6.12099 6.46294 6.62160 6.76992 6.91329 + Alpha virt. eigenvalues -- 6.99994 7.30331 7.53867 7.86009 22.18626 + Alpha virt. eigenvalues -- 22.57329 22.61665 22.70880 22.81538 22.89389 + Alpha virt. eigenvalues -- 23.00428 23.04484 23.55289 44.42019 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.856960 0.371399 -0.090352 0.022033 -0.005383 0.027317 + 2 C 0.371399 4.937994 0.309836 0.133745 -0.156384 0.154533 + 3 C -0.090352 0.309836 5.154170 0.329602 0.078966 -0.156673 + 4 C 0.022033 0.133745 0.329602 5.225521 0.250472 0.130976 + 5 C -0.005383 -0.156384 0.078966 0.250472 5.442486 0.178079 + 6 C 0.027317 0.154533 -0.156673 0.130976 0.178079 5.119381 + 7 C -0.095066 0.272751 0.089837 -0.180576 0.127011 0.167494 + 8 O -0.000222 -0.000793 0.000725 0.005913 -0.073054 0.333818 + 9 C 0.000032 -0.001013 0.000514 -0.000833 -0.026774 -0.036247 + 10 C -0.000003 -0.000160 0.000218 0.003924 -0.013821 -0.026833 + 11 C -0.000062 -0.006635 0.011226 -0.073315 0.303850 -0.073758 + 12 H -0.004319 -0.075250 0.464452 -0.070906 0.017794 -0.007232 + 13 H -0.000364 0.008286 -0.046647 0.437333 -0.059821 0.009444 + 14 H -0.008322 -0.072643 0.019423 -0.008723 0.024504 -0.082942 + 15 H -0.000000 0.000164 -0.000055 0.000319 -0.002699 0.005408 + 16 H -0.000000 -0.000461 0.000060 -0.000535 -0.004058 0.002569 + 17 H 0.000001 -0.000132 0.000080 0.001453 -0.009096 -0.001410 + 18 H 0.000000 0.000024 -0.000035 -0.000499 0.010122 0.002336 + 19 H -0.000002 0.000442 -0.000526 0.006717 -0.038141 -0.012025 + 20 H -0.000001 -0.000353 0.001650 -0.003028 -0.048140 -0.002209 + 7 8 9 10 11 12 + 1 Br -0.095066 -0.000222 0.000032 -0.000003 -0.000062 -0.004319 + 2 C 0.272751 -0.000793 -0.001013 -0.000160 -0.006635 -0.075250 + 3 C 0.089837 0.000725 0.000514 0.000218 0.011226 0.464452 + 4 C -0.180576 0.005913 -0.000833 0.003924 -0.073315 -0.070906 + 5 C 0.127011 -0.073054 -0.026774 -0.013821 0.303850 0.017794 + 6 C 0.167494 0.333818 -0.036247 -0.026833 -0.073758 -0.007232 + 7 C 5.461808 -0.038323 0.003967 0.000419 0.020950 0.020275 + 8 O -0.038323 7.920994 0.262293 -0.047708 -0.008706 0.000020 + 9 C 0.003967 0.262293 4.747407 0.310843 -0.016275 -0.000006 + 10 C 0.000419 -0.047708 0.310843 4.972334 0.325882 0.000010 + 11 C 0.020950 -0.008706 -0.016275 0.325882 4.932470 0.000161 + 12 H 0.020275 0.000020 -0.000006 0.000010 0.000161 0.529099 + 13 H -0.001273 -0.000105 -0.000170 0.000301 -0.000836 -0.006929 + 14 H 0.462462 0.010198 -0.000404 0.000354 0.000201 0.000182 + 15 H -0.002086 -0.032652 0.410665 -0.030190 0.007125 0.000000 + 16 H 0.006472 -0.048087 0.421351 -0.067083 0.006708 -0.000000 + 17 H 0.001128 0.003142 -0.033922 0.403476 -0.025284 -0.000001 + 18 H -0.000192 0.004443 -0.026900 0.409921 -0.044901 -0.000000 + 19 H -0.001225 0.000561 -0.008084 -0.023492 0.409031 -0.000015 + 20 H 0.000903 -0.000519 0.009013 -0.030431 0.428096 -0.000022 + 13 14 15 16 17 18 + 1 Br -0.000364 -0.008322 -0.000000 -0.000000 0.000001 0.000000 + 2 C 0.008286 -0.072643 0.000164 -0.000461 -0.000132 0.000024 + 3 C -0.046647 0.019423 -0.000055 0.000060 0.000080 -0.000035 + 4 C 0.437333 -0.008723 0.000319 -0.000535 0.001453 -0.000499 + 5 C -0.059821 0.024504 -0.002699 -0.004058 -0.009096 0.010122 + 6 C 0.009444 -0.082942 0.005408 0.002569 -0.001410 0.002336 + 7 C -0.001273 0.462462 -0.002086 0.006472 0.001128 -0.000192 + 8 O -0.000105 0.010198 -0.032652 -0.048087 0.003142 0.004443 + 9 C -0.000170 -0.000404 0.410665 0.421351 -0.033922 -0.026900 + 10 C 0.000301 0.000354 -0.030190 -0.067083 0.403476 0.409921 + 11 C -0.000836 0.000201 0.007125 0.006708 -0.025284 -0.044901 + 12 H -0.006929 0.000182 0.000000 -0.000000 -0.000001 -0.000000 + 13 H 0.540045 0.000038 0.000002 -0.000007 -0.000001 -0.000019 + 14 H 0.000038 0.516137 -0.000236 0.000154 0.000036 -0.000013 + 15 H 0.000002 -0.000236 0.570892 -0.039241 -0.007979 -0.002055 + 16 H -0.000007 0.000154 -0.039241 0.624338 0.008854 -0.000389 + 17 H -0.000001 0.000036 -0.007979 0.008854 0.572056 -0.021579 + 18 H -0.000019 -0.000013 -0.002055 -0.000389 -0.021579 0.565872 + 19 H 0.000310 0.000011 0.000149 -0.000156 0.005305 -0.006632 + 20 H 0.001340 0.000026 -0.000329 0.000474 -0.004781 -0.002579 + 19 20 + 1 Br -0.000002 -0.000001 + 2 C 0.000442 -0.000353 + 3 C -0.000526 0.001650 + 4 C 0.006717 -0.003028 + 5 C -0.038141 -0.048140 + 6 C -0.012025 -0.002209 + 7 C -0.001225 0.000903 + 8 O 0.000561 -0.000519 + 9 C -0.008084 0.009013 + 10 C -0.023492 -0.030431 + 11 C 0.409031 0.428096 + 12 H -0.000015 -0.000022 + 13 H 0.000310 0.001340 + 14 H 0.000011 0.000026 + 15 H 0.000149 -0.000329 + 16 H -0.000156 0.000474 + 17 H 0.005305 -0.004781 + 18 H -0.006632 -0.002579 + 19 H 0.581909 -0.028757 + 20 H -0.028757 0.558130 + Mulliken charges: + 1 + 1 Br -0.073645 + 2 C 0.124651 + 3 C -0.166471 + 4 C -0.209594 + 5 C 0.004088 + 6 C 0.267973 + 7 C -0.316737 + 8 O -0.291937 + 9 C -0.015457 + 10 C -0.187962 + 11 C -0.195925 + 12 H 0.132689 + 13 H 0.119071 + 14 H 0.139555 + 15 H 0.122800 + 16 H 0.089037 + 17 H 0.108654 + 18 H 0.113074 + 19 H 0.114620 + 20 H 0.121517 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.073645 + 2 C 0.124651 + 3 C -0.033783 + 4 C -0.090522 + 5 C 0.004088 + 6 C 0.267973 + 7 C -0.177181 + 8 O -0.291937 + 9 C 0.196380 + 10 C 0.033765 + 11 C 0.040212 + Electronic spatial extent (au): = 3030.5428 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.6715 Y= 1.0853 Z= -0.2169 Tot= 3.8347 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -68.0226 YY= -73.7298 ZZ= -78.8782 + XY= 0.1875 XZ= -0.7058 YZ= 0.2131 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 5.5209 YY= -0.1863 ZZ= -5.3346 + XY= 0.1875 XZ= -0.7058 YZ= 0.2131 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -32.8737 YYY= -4.1912 ZZZ= 1.0353 XYY= -26.7703 + XXY= -9.2638 XXZ= -1.9442 XZZ= -23.5027 YZZ= -7.0270 + YYZ= 0.3041 XYZ= 1.0641 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2632.5819 YYYY= -574.9126 ZZZZ= -119.2549 XXXY= -12.0877 + XXXZ= -12.3320 YYYX= 11.6448 YYYZ= -0.4945 ZZZX= -3.5390 + ZZZY= 0.4678 XXYY= -551.9645 XXZZ= -492.7937 YYZZ= -127.5643 + XXYZ= 1.2354 YYXZ= 0.5628 ZZXY= 3.6931 + N-N= 8.277003016908D+02 E-N=-8.793525994026D+03 KE= 2.992199928876D+03 + There are a total of 461210 grid points. + ElSum from density= 106.0000443738 + ElSum from atomic densities= 106.0001203532 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.524396 17.524396 0.068256 0.014255 -0.000956 + 2 C 0.000000 2.998991 2.998991 -0.059939 -0.012344 0.001703 + 3 C 0.000000 3.032101 3.032101 -0.021848 0.047588 -0.001685 + 4 C 0.000000 3.020072 3.020072 0.022670 0.056224 -0.003230 + 5 C 0.000000 3.011133 3.011133 0.066467 0.012302 0.000299 + 6 C 0.000000 2.962893 2.962893 0.083196 -0.083661 -0.000033 + 7 C 0.000000 3.032304 3.032304 0.013301 -0.051776 0.005521 + 8 O 0.000000 4.069459 4.069459 0.049589 0.120208 -0.029819 + 9 C 0.000000 2.984455 2.984455 -0.043881 -0.014013 0.017209 + 10 C 0.000000 3.027581 3.027581 0.008207 0.007021 -0.007996 + 11 C 0.000000 3.025608 3.025608 0.003058 -0.004904 0.010621 + 12 H 0.000000 0.477749 0.477749 -0.093530 0.129565 -0.002728 + 13 H 0.000000 0.477240 0.477240 0.040031 0.151309 -0.003759 + 14 H 0.000000 0.474928 0.474928 -0.032049 -0.156479 0.005659 + 15 H 0.000000 0.476723 0.476723 0.082288 -0.122187 0.044760 + 16 H 0.000000 0.482150 0.482150 0.023344 0.008903 -0.139404 + 17 H 0.000000 0.480957 0.480957 -0.009217 -0.016255 0.146682 + 18 H 0.000000 0.479282 0.479282 0.145166 0.020749 -0.029447 + 19 H 0.000000 0.481941 0.481941 0.047466 0.039590 -0.132514 + 20 H 0.000000 0.480059 0.480059 0.029571 0.116021 0.087944 + Tot 0.000000 53.000022 53.000022 0.422146 0.262116 -0.031175 + + Dip from Atomic Chgs 1.022302 0.164855 -0.054137 + Total Dipole 1.444448 0.426971 -0.085312 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.048791 0.000000 0.068256 0.014255 -0.000956 -0.033761 + 2 C 0.002019 0.000000 -0.059939 -0.012344 0.001703 -0.019100 + 3 C -0.064203 0.000000 -0.021848 0.047588 -0.001685 -0.118276 + 4 C -0.040144 0.000000 0.022670 0.056224 -0.003230 -0.093489 + 5 C -0.022266 0.000000 0.066467 0.012302 0.000299 -0.032679 + 6 C 0.074214 0.000000 0.083196 -0.083661 -0.000033 0.093933 + 7 C -0.064608 0.000000 0.013301 -0.051776 0.005521 -0.112878 + 8 O -0.138917 0.000000 0.049589 0.120208 -0.029819 -0.223341 + 9 C 0.031089 0.000000 -0.043881 -0.014013 0.017209 -0.050029 + 10 C -0.055162 0.000000 0.008207 0.007021 -0.007996 -0.161998 + 11 C -0.051215 0.000000 0.003058 -0.004904 0.010621 -0.154024 + 12 H 0.044502 0.000000 -0.093530 0.129565 -0.002728 0.101714 + 13 H 0.045519 0.000000 0.040031 0.151309 -0.003759 0.102510 + 14 H 0.050144 0.000000 -0.032049 -0.156479 0.005659 0.110915 + 15 H 0.046554 0.000000 0.082288 -0.122187 0.044760 0.110815 + 16 H 0.035701 0.000000 0.023344 0.008903 -0.139404 0.099189 + 17 H 0.038086 0.000000 -0.009217 -0.016255 0.146682 0.095944 + 18 H 0.041436 0.000000 0.145166 0.020749 -0.029447 0.096567 + 19 H 0.036118 0.000000 0.047466 0.039590 -0.132514 0.092177 + 20 H 0.039881 0.000000 0.029571 0.116021 0.087944 0.095764 + Tot -0.000044 0.000000 0.422146 0.262116 -0.031175 -0.000044 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.048791 -0.033761 + 2 C 0.002019 -0.019100 + 3 C -0.019701 -0.016562 + 4 C 0.005375 0.009021 + 5 C -0.022266 -0.032679 + 6 C 0.074214 0.093933 + 7 C -0.014464 -0.001962 + 8 O -0.138917 -0.223341 + 9 C 0.113344 0.159974 + 10 C 0.024360 0.030513 + 11 C 0.024784 0.033918 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.279340122227E-02 + EQQ+QD+DD= 0.279340122227E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 162 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 162 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 162 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 293 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 293 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 293 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 486 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 85078 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 85078 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 85078 length 85078 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 85078 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 169744 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 255234 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 412 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 169744 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 85078 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 85078 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 85078 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 85078 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2188376 + + Job title: arbr43_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.39774 + 2 Br 1 s Cor( 2s) 2.00000 -71.70787 + 3 Br 1 s Cor( 3s) 1.99999 -14.50230 + 4 Br 1 s Val( 4s) 1.85950 -0.76120 + 5 Br 1 s Ryd( 5s) 0.00133 1.23485 + 6 Br 1 s Ryd( 6s) 0.00000 7.50489 + 7 Br 1 px Cor( 2p) 2.00000 -41.84051 + 8 Br 1 px Cor( 3p) 2.00000 -21.25606 + 9 Br 1 px Val( 4p) 1.20723 -0.25190 + 10 Br 1 px Ryd( 5p) 0.00231 0.61353 + 11 Br 1 px Ryd( 6p) 0.00003 1.69679 + 12 Br 1 py Cor( 2p) 2.00000 -41.83400 + 13 Br 1 py Cor( 3p) 2.00000 -21.24903 + 14 Br 1 py Val( 4p) 1.92826 -0.35634 + 15 Br 1 py Ryd( 5p) 0.00090 0.58716 + 16 Br 1 py Ryd( 6p) 0.00001 1.59312 + 17 Br 1 pz Cor( 2p) 2.00000 -41.83378 + 18 Br 1 pz Cor( 3p) 2.00000 -21.24878 + 19 Br 1 pz Val( 4p) 1.94257 -0.36033 + 20 Br 1 pz Ryd( 5p) 0.00133 0.55118 + 21 Br 1 pz Ryd( 6p) 0.00003 1.54909 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.73495 + 23 Br 1 dxy Ryd( 4d) 0.00103 1.27706 + 24 Br 1 dxy Ryd( 5d) 0.00003 1.52353 + 25 Br 1 dxy Ryd( 6d) 0.00000 4.44499 + 26 Br 1 dxz Cor( 3d) 1.99999 -2.73458 + 27 Br 1 dxz Ryd( 4d) 0.00218 0.88481 + 28 Br 1 dxz Ryd( 5d) 0.00001 1.35980 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.20699 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.72625 + 31 Br 1 dyz Ryd( 4d) 0.00024 0.69431 + 32 Br 1 dyz Ryd( 5d) 0.00004 1.23205 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.08943 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.73507 + 35 Br 1 dx2y2 Ryd( 5d) 0.00172 1.61374 + 36 Br 1 dx2y2 Ryd( 4d) 0.00003 1.44889 + 37 Br 1 dx2y2 Ryd( 6d) 0.00001 4.52804 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.72902 + 39 Br 1 dz2 Ryd( 4d) 0.00060 1.08008 + 40 Br 1 dz2 Ryd( 5d) 0.00002 1.34554 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.33463 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.79744 + 43 Br 1 f(c1) Ryd( 4f) 0.00007 2.07779 + 44 Br 1 f(s1) Ryd( 4f) 0.00002 1.70675 + 45 Br 1 f(c2) Ryd( 4f) 0.00009 1.88505 + 46 Br 1 f(s2) Ryd( 4f) 0.00003 1.78354 + 47 Br 1 f(c3) Ryd( 4f) 0.00012 2.22775 + 48 Br 1 f(s3) Ryd( 4f) 0.00012 2.23720 + + 49 C 2 s Cor( 1s) 1.99999 -10.34323 + 50 C 2 s Val( 2s) 0.97376 -0.18340 + 51 C 2 s Ryd( 3s) 0.00097 2.23511 + 52 C 2 s Ryd( 4s) 0.00041 3.17886 + 53 C 2 s Ryd( 5s) 0.00000 15.62500 + 54 C 2 px Val( 2p) 0.94712 -0.09550 + 55 C 2 px Ryd( 3p) 0.00492 1.37998 + 56 C 2 px Ryd( 4p) 0.00091 2.31131 + 57 C 2 py Val( 2p) 1.05481 -0.04107 + 58 C 2 py Ryd( 3p) 0.00480 1.17122 + 59 C 2 py Ryd( 4p) 0.00015 2.24179 + 60 C 2 pz Val( 2p) 1.06478 -0.14662 + 61 C 2 pz Ryd( 3p) 0.00116 0.90841 + 62 C 2 pz Ryd( 4p) 0.00043 1.23330 + 63 C 2 dxy Ryd( 3d) 0.00169 2.23479 + 64 C 2 dxy Ryd( 4d) 0.00032 4.06200 + 65 C 2 dxz Ryd( 3d) 0.00147 1.36545 + 66 C 2 dxz Ryd( 4d) 0.00018 3.23559 + 67 C 2 dyz Ryd( 3d) 0.00037 1.60660 + 68 C 2 dyz Ryd( 4d) 0.00018 3.34338 + 69 C 2 dx2y2 Ryd( 3d) 0.00191 2.34391 + 70 C 2 dx2y2 Ryd( 4d) 0.00041 4.09134 + 71 C 2 dz2 Ryd( 3d) 0.00212 2.09682 + 72 C 2 dz2 Ryd( 4d) 0.00011 3.63617 + 73 C 2 f(0) Ryd( 4f) 0.00068 3.22343 + 74 C 2 f(c1) Ryd( 4f) 0.00059 3.21477 + 75 C 2 f(s1) Ryd( 4f) 0.00049 3.45985 + 76 C 2 f(c2) Ryd( 4f) 0.00003 3.26210 + 77 C 2 f(s2) Ryd( 4f) 0.00001 3.32948 + 78 C 2 f(c3) Ryd( 4f) 0.00052 3.84334 + 79 C 2 f(s3) Ryd( 4f) 0.00044 3.83127 + + 80 C 3 s Cor( 1s) 1.99999 -10.29046 + 81 C 3 s Val( 2s) 0.97204 -0.12782 + 82 C 3 s Ryd( 3s) 0.00090 1.46213 + 83 C 3 s Ryd( 4s) 0.00006 2.81288 + 84 C 3 s Ryd( 5s) 0.00000 21.17166 + 85 C 3 px Val( 2p) 1.11366 -0.04562 + 86 C 3 px Ryd( 3p) 0.00494 1.14841 + 87 C 3 px Ryd( 4p) 0.00029 1.97457 + 88 C 3 py Val( 2p) 1.12403 -0.05857 + 89 C 3 py Ryd( 3p) 0.00311 1.07109 + 90 C 3 py Ryd( 4p) 0.00015 2.00760 + 91 C 3 pz Val( 2p) 1.03661 -0.11834 + 92 C 3 pz Ryd( 3p) 0.00177 0.71299 + 93 C 3 pz Ryd( 4p) 0.00024 1.34091 + 94 C 3 dxy Ryd( 3d) 0.00069 2.43967 + 95 C 3 dxy Ryd( 4d) 0.00046 3.89237 + 96 C 3 dxz Ryd( 3d) 0.00034 1.69447 + 97 C 3 dxz Ryd( 4d) 0.00011 2.94647 + 98 C 3 dyz Ryd( 3d) 0.00029 1.66593 + 99 C 3 dyz Ryd( 4d) 0.00009 2.94565 + 100 C 3 dx2y2 Ryd( 3d) 0.00234 2.42243 + 101 C 3 dx2y2 Ryd( 4d) 0.00007 3.74518 + 102 C 3 dz2 Ryd( 3d) 0.00125 2.04408 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.44882 + 104 C 3 f(0) Ryd( 4f) 0.00051 3.25274 + 105 C 3 f(c1) Ryd( 4f) 0.00045 3.46539 + 106 C 3 f(s1) Ryd( 4f) 0.00048 3.41288 + 107 C 3 f(c2) Ryd( 4f) 0.00001 3.34423 + 108 C 3 f(s2) Ryd( 4f) 0.00004 3.30771 + 109 C 3 f(c3) Ryd( 4f) 0.00042 3.92238 + 110 C 3 f(s3) Ryd( 4f) 0.00034 3.86906 + + 111 C 4 s Cor( 1s) 1.99999 -10.29614 + 112 C 4 s Val( 2s) 0.96310 -0.12282 + 113 C 4 s Ryd( 3s) 0.00085 1.77839 + 114 C 4 s Ryd( 4s) 0.00004 2.00310 + 115 C 4 s Ryd( 5s) 0.00000 19.63265 + 116 C 4 px Val( 2p) 1.05053 -0.01897 + 117 C 4 px Ryd( 3p) 0.00331 1.15921 + 118 C 4 px Ryd( 4p) 0.00009 1.95765 + 119 C 4 py Val( 2p) 1.15114 -0.05725 + 120 C 4 py Ryd( 3p) 0.00407 1.26007 + 121 C 4 py Ryd( 4p) 0.00010 2.11072 + 122 C 4 pz Val( 2p) 0.98837 -0.11482 + 123 C 4 pz Ryd( 3p) 0.00097 0.78431 + 124 C 4 pz Ryd( 4p) 0.00020 1.29703 + 125 C 4 dxy Ryd( 3d) 0.00146 2.64665 + 126 C 4 dxy Ryd( 4d) 0.00030 3.83363 + 127 C 4 dxz Ryd( 3d) 0.00026 1.94458 + 128 C 4 dxz Ryd( 4d) 0.00015 2.97189 + 129 C 4 dyz Ryd( 3d) 0.00037 1.75221 + 130 C 4 dyz Ryd( 4d) 0.00004 2.81487 + 131 C 4 dx2y2 Ryd( 3d) 0.00075 2.74320 + 132 C 4 dx2y2 Ryd( 4d) 0.00043 3.94028 + 133 C 4 dz2 Ryd( 3d) 0.00105 2.26654 + 134 C 4 dz2 Ryd( 4d) 0.00002 3.42662 + 135 C 4 f(0) Ryd( 4f) 0.00042 3.27651 + 136 C 4 f(c1) Ryd( 4f) 0.00037 3.52261 + 137 C 4 f(s1) Ryd( 4f) 0.00046 3.41606 + 138 C 4 f(c2) Ryd( 4f) 0.00002 3.37168 + 139 C 4 f(s2) Ryd( 4f) 0.00002 3.36550 + 140 C 4 f(c3) Ryd( 4f) 0.00038 4.01633 + 141 C 4 f(s3) Ryd( 4f) 0.00031 3.92486 + + 142 C 5 s Cor( 1s) 1.99999 -10.29917 + 143 C 5 s Val( 2s) 0.91650 -0.10307 + 144 C 5 s Ryd( 3s) 0.00099 1.34090 + 145 C 5 s Ryd( 4s) 0.00013 1.76055 + 146 C 5 s Ryd( 5s) 0.00000 20.39278 + 147 C 5 px Val( 2p) 1.04614 -0.02848 + 148 C 5 px Ryd( 3p) 0.00299 1.37711 + 149 C 5 px Ryd( 4p) 0.00022 2.11607 + 150 C 5 py Val( 2p) 1.06517 -0.02655 + 151 C 5 py Ryd( 3p) 0.00281 1.16459 + 152 C 5 py Ryd( 4p) 0.00018 2.20034 + 153 C 5 pz Val( 2p) 1.05727 -0.11927 + 154 C 5 pz Ryd( 3p) 0.00218 0.74427 + 155 C 5 pz Ryd( 4p) 0.00013 1.47359 + 156 C 5 dxy Ryd( 3d) 0.00101 3.21025 + 157 C 5 dxy Ryd( 4d) 0.00031 4.31113 + 158 C 5 dxz Ryd( 3d) 0.00044 1.91145 + 159 C 5 dxz Ryd( 4d) 0.00025 3.17973 + 160 C 5 dyz Ryd( 3d) 0.00031 1.96607 + 161 C 5 dyz Ryd( 4d) 0.00012 3.18518 + 162 C 5 dx2y2 Ryd( 3d) 0.00094 3.06768 + 163 C 5 dx2y2 Ryd( 4d) 0.00053 4.26638 + 164 C 5 dz2 Ryd( 3d) 0.00106 3.17866 + 165 C 5 dz2 Ryd( 4d) 0.00006 3.66885 + 166 C 5 f(0) Ryd( 4f) 0.00055 3.35020 + 167 C 5 f(c1) Ryd( 4f) 0.00053 3.40110 + 168 C 5 f(s1) Ryd( 4f) 0.00040 3.48826 + 169 C 5 f(c2) Ryd( 4f) 0.00003 3.39724 + 170 C 5 f(s2) Ryd( 4f) 0.00003 3.38976 + 171 C 5 f(c3) Ryd( 4f) 0.00041 3.99414 + 172 C 5 f(s3) Ryd( 4f) 0.00030 4.00216 + + 173 C 6 s Cor( 1s) 1.99999 -10.35367 + 174 C 6 s Val( 2s) 0.85924 -0.09123 + 175 C 6 s Ryd( 3s) 0.00194 1.48858 + 176 C 6 s Ryd( 4s) 0.00027 1.57389 + 177 C 6 s Ryd( 5s) 0.00000 21.50679 + 178 C 6 px Val( 2p) 0.94438 -0.02028 + 179 C 6 px Ryd( 3p) 0.00285 1.37585 + 180 C 6 px Ryd( 4p) 0.00026 1.87948 + 181 C 6 py Val( 2p) 0.90308 0.00530 + 182 C 6 py Ryd( 3p) 0.00574 1.26804 + 183 C 6 py Ryd( 4p) 0.00026 1.67760 + 184 C 6 pz Val( 2p) 0.96834 -0.12050 + 185 C 6 pz Ryd( 3p) 0.00133 0.83102 + 186 C 6 pz Ryd( 4p) 0.00020 1.28177 + 187 C 6 dxy Ryd( 3d) 0.00043 3.65874 + 188 C 6 dxy Ryd( 4d) 0.00088 4.01497 + 189 C 6 dxz Ryd( 3d) 0.00106 2.35827 + 190 C 6 dxz Ryd( 4d) 0.00008 2.69037 + 191 C 6 dyz Ryd( 3d) 0.00120 2.39491 + 192 C 6 dyz Ryd( 4d) 0.00009 2.66035 + 193 C 6 dx2y2 Ryd( 3d) 0.00142 3.34564 + 194 C 6 dx2y2 Ryd( 4d) 0.00041 3.96603 + 195 C 6 dz2 Ryd( 3d) 0.00051 3.07664 + 196 C 6 dz2 Ryd( 4d) 0.00008 3.18120 + 197 C 6 f(0) Ryd( 4f) 0.00043 3.38930 + 198 C 6 f(c1) Ryd( 4f) 0.00032 3.49687 + 199 C 6 f(s1) Ryd( 4f) 0.00029 3.51891 + 200 C 6 f(c2) Ryd( 4f) 0.00001 3.39316 + 201 C 6 f(s2) Ryd( 4f) 0.00002 3.48184 + 202 C 6 f(c3) Ryd( 4f) 0.00033 4.06939 + 203 C 6 f(s3) Ryd( 4f) 0.00024 4.10407 + + 204 C 7 s Cor( 1s) 1.99999 -10.29126 + 205 C 7 s Val( 2s) 0.97758 -0.13187 + 206 C 7 s Ryd( 3s) 0.00111 1.78743 + 207 C 7 s Ryd( 4s) 0.00011 2.28701 + 208 C 7 s Ryd( 5s) 0.00000 20.43637 + 209 C 7 px Val( 2p) 1.05133 -0.03744 + 210 C 7 px Ryd( 3p) 0.00469 1.04457 + 211 C 7 px Ryd( 4p) 0.00030 1.93578 + 212 C 7 py Val( 2p) 1.18869 -0.07919 + 213 C 7 py Ryd( 3p) 0.00352 1.22673 + 214 C 7 py Ryd( 4p) 0.00025 2.04551 + 215 C 7 pz Val( 2p) 1.04178 -0.12178 + 216 C 7 pz Ryd( 3p) 0.00186 0.70315 + 217 C 7 pz Ryd( 4p) 0.00023 1.36419 + 218 C 7 dxy Ryd( 3d) 0.00187 2.40271 + 219 C 7 dxy Ryd( 4d) 0.00018 3.94243 + 220 C 7 dxz Ryd( 3d) 0.00018 1.67392 + 221 C 7 dxz Ryd( 4d) 0.00014 3.13174 + 222 C 7 dyz Ryd( 3d) 0.00066 1.50468 + 223 C 7 dyz Ryd( 4d) 0.00008 2.98552 + 224 C 7 dx2y2 Ryd( 3d) 0.00159 2.46051 + 225 C 7 dx2y2 Ryd( 4d) 0.00029 3.97211 + 226 C 7 dz2 Ryd( 3d) 0.00140 1.99611 + 227 C 7 dz2 Ryd( 4d) 0.00001 3.59029 + 228 C 7 f(0) Ryd( 4f) 0.00055 3.24778 + 229 C 7 f(c1) Ryd( 4f) 0.00039 3.50079 + 230 C 7 f(s1) Ryd( 4f) 0.00054 3.40274 + 231 C 7 f(c2) Ryd( 4f) 0.00003 3.33328 + 232 C 7 f(s2) Ryd( 4f) 0.00003 3.31383 + 233 C 7 f(c3) Ryd( 4f) 0.00044 3.92943 + 234 C 7 f(s3) Ryd( 4f) 0.00037 3.91388 + + 235 O 8 s Cor( 1s) 1.99999 -19.28397 + 236 O 8 s Val( 2s) 1.58232 -0.76128 + 237 O 8 s Ryd( 3s) 0.00058 1.72174 + 238 O 8 s Ryd( 4s) 0.00005 7.58766 + 239 O 8 s Ryd( 5s) 0.00000 39.32258 + 240 O 8 px Val( 2p) 1.36319 -0.30107 + 241 O 8 px Ryd( 3p) 0.00158 1.11116 + 242 O 8 px Ryd( 4p) 0.00008 3.89175 + 243 O 8 py Val( 2p) 1.66654 -0.37206 + 244 O 8 py Ryd( 3p) 0.00258 0.74433 + 245 O 8 py Ryd( 4p) 0.00025 3.65507 + 246 O 8 pz Val( 2p) 1.82790 -0.38827 + 247 O 8 pz Ryd( 3p) 0.00364 0.75097 + 248 O 8 pz Ryd( 4p) 0.00006 3.00471 + 249 O 8 dxy Ryd( 3d) 0.00406 2.42816 + 250 O 8 dxy Ryd( 4d) 0.00005 6.80724 + 251 O 8 dxz Ryd( 3d) 0.00063 2.11155 + 252 O 8 dxz Ryd( 4d) 0.00006 6.66709 + 253 O 8 dyz Ryd( 3d) 0.00258 1.95892 + 254 O 8 dyz Ryd( 4d) 0.00002 6.57501 + 255 O 8 dx2y2 Ryd( 3d) 0.00272 2.55453 + 256 O 8 dx2y2 Ryd( 4d) 0.00007 6.76556 + 257 O 8 dz2 Ryd( 3d) 0.00275 2.10233 + 258 O 8 dz2 Ryd( 4d) 0.00001 6.71825 + 259 O 8 f(0) Ryd( 4f) 0.00010 5.60852 + 260 O 8 f(c1) Ryd( 4f) 0.00008 5.69707 + 261 O 8 f(s1) Ryd( 4f) 0.00005 5.55425 + 262 O 8 f(c2) Ryd( 4f) 0.00002 5.64401 + 263 O 8 f(s2) Ryd( 4f) 0.00003 5.75145 + 264 O 8 f(c3) Ryd( 4f) 0.00009 6.10450 + 265 O 8 f(s3) Ryd( 4f) 0.00004 6.25258 + + 266 C 9 s Cor( 1s) 1.99999 -10.34516 + 267 C 9 s Val( 2s) 1.02996 -0.22806 + 268 C 9 s Ryd( 3s) 0.00166 1.58410 + 269 C 9 s Ryd( 4s) 0.00004 1.94421 + 270 C 9 s Ryd( 5s) 0.00000 21.38061 + 271 C 9 px Val( 2p) 0.77920 -0.05823 + 272 C 9 px Ryd( 3p) 0.00308 1.03426 + 273 C 9 px Ryd( 4p) 0.00016 1.29530 + 274 C 9 py Val( 2p) 1.10733 -0.11261 + 275 C 9 py Ryd( 3p) 0.00304 1.08945 + 276 C 9 py Ryd( 4p) 0.00039 1.40328 + 277 C 9 pz Val( 2p) 1.13524 -0.12374 + 278 C 9 pz Ryd( 3p) 0.00070 1.02517 + 279 C 9 pz Ryd( 4p) 0.00020 1.24907 + 280 C 9 dxy Ryd( 3d) 0.00118 2.16146 + 281 C 9 dxy Ryd( 4d) 0.00028 3.23040 + 282 C 9 dxz Ryd( 3d) 0.00131 1.97378 + 283 C 9 dxz Ryd( 4d) 0.00008 2.86276 + 284 C 9 dyz Ryd( 3d) 0.00088 2.11137 + 285 C 9 dyz Ryd( 4d) 0.00018 3.04185 + 286 C 9 dx2y2 Ryd( 3d) 0.00078 2.44374 + 287 C 9 dx2y2 Ryd( 4d) 0.00023 3.26187 + 288 C 9 dz2 Ryd( 3d) 0.00140 2.26204 + 289 C 9 dz2 Ryd( 4d) 0.00011 3.26294 + 290 C 9 f(0) Ryd( 4f) 0.00029 3.88604 + 291 C 9 f(c1) Ryd( 4f) 0.00003 3.53191 + 292 C 9 f(s1) Ryd( 4f) 0.00003 3.50689 + 293 C 9 f(c2) Ryd( 4f) 0.00004 3.53280 + 294 C 9 f(s2) Ryd( 4f) 0.00003 3.54881 + 295 C 9 f(c3) Ryd( 4f) 0.00021 3.89943 + 296 C 9 f(s3) Ryd( 4f) 0.00004 3.69457 + + 297 C 10 s Cor( 1s) 1.99999 -10.29602 + 298 C 10 s Val( 2s) 1.05726 -0.22566 + 299 C 10 s Ryd( 3s) 0.00074 1.49587 + 300 C 10 s Ryd( 4s) 0.00003 3.10468 + 301 C 10 s Ryd( 5s) 0.00000 20.26639 + 302 C 10 px Val( 2p) 1.16223 -0.12134 + 303 C 10 px Ryd( 3p) 0.00149 1.05545 + 304 C 10 px Ryd( 4p) 0.00026 1.64790 + 305 C 10 py Val( 2p) 1.02626 -0.08233 + 306 C 10 py Ryd( 3p) 0.00096 0.88802 + 307 C 10 py Ryd( 4p) 0.00007 1.59738 + 308 C 10 pz Val( 2p) 1.16567 -0.12071 + 309 C 10 pz Ryd( 3p) 0.00077 0.93503 + 310 C 10 pz Ryd( 4p) 0.00006 1.50743 + 311 C 10 dxy Ryd( 3d) 0.00078 2.09484 + 312 C 10 dxy Ryd( 4d) 0.00012 3.47904 + 313 C 10 dxz Ryd( 3d) 0.00097 1.80794 + 314 C 10 dxz Ryd( 4d) 0.00017 3.14627 + 315 C 10 dyz Ryd( 3d) 0.00087 1.93628 + 316 C 10 dyz Ryd( 4d) 0.00010 3.37192 + 317 C 10 dx2y2 Ryd( 3d) 0.00098 1.98651 + 318 C 10 dx2y2 Ryd( 4d) 0.00020 3.55485 + 319 C 10 dz2 Ryd( 3d) 0.00129 1.98511 + 320 C 10 dz2 Ryd( 4d) 0.00010 3.54997 + 321 C 10 f(0) Ryd( 4f) 0.00040 3.74825 + 322 C 10 f(c1) Ryd( 4f) 0.00005 3.45120 + 323 C 10 f(s1) Ryd( 4f) 0.00005 3.53190 + 324 C 10 f(c2) Ryd( 4f) 0.00004 3.50361 + 325 C 10 f(s2) Ryd( 4f) 0.00003 3.45652 + 326 C 10 f(c3) Ryd( 4f) 0.00030 3.71658 + 327 C 10 f(s3) Ryd( 4f) 0.00008 3.63947 + + 328 C 11 s Cor( 1s) 1.99999 -10.29915 + 329 C 11 s Val( 2s) 1.04361 -0.20816 + 330 C 11 s Ryd( 3s) 0.00094 1.51058 + 331 C 11 s Ryd( 4s) 0.00004 3.31966 + 332 C 11 s Ryd( 5s) 0.00000 19.89234 + 333 C 11 px Val( 2p) 1.03476 -0.07874 + 334 C 11 px Ryd( 3p) 0.00094 0.93371 + 335 C 11 px Ryd( 4p) 0.00018 1.60301 + 336 C 11 py Val( 2p) 1.12791 -0.10747 + 337 C 11 py Ryd( 3p) 0.00239 0.95153 + 338 C 11 py Ryd( 4p) 0.00010 1.56186 + 339 C 11 pz Val( 2p) 1.19524 -0.12500 + 340 C 11 pz Ryd( 3p) 0.00111 0.98642 + 341 C 11 pz Ryd( 4p) 0.00014 1.54553 + 342 C 11 dxy Ryd( 3d) 0.00059 2.15607 + 343 C 11 dxy Ryd( 4d) 0.00028 3.58788 + 344 C 11 dxz Ryd( 3d) 0.00045 1.76140 + 345 C 11 dxz Ryd( 4d) 0.00010 3.12699 + 346 C 11 dyz Ryd( 3d) 0.00105 1.95217 + 347 C 11 dyz Ryd( 4d) 0.00016 3.42506 + 348 C 11 dx2y2 Ryd( 3d) 0.00091 2.30614 + 349 C 11 dx2y2 Ryd( 4d) 0.00027 3.79984 + 350 C 11 dz2 Ryd( 3d) 0.00147 2.17119 + 351 C 11 dz2 Ryd( 4d) 0.00006 3.51056 + 352 C 11 f(0) Ryd( 4f) 0.00017 3.60970 + 353 C 11 f(c1) Ryd( 4f) 0.00010 3.60957 + 354 C 11 f(s1) Ryd( 4f) 0.00014 3.55521 + 355 C 11 f(c2) Ryd( 4f) 0.00008 3.65731 + 356 C 11 f(s2) Ryd( 4f) 0.00005 3.50046 + 357 C 11 f(c3) Ryd( 4f) 0.00021 3.72521 + 358 C 11 f(s3) Ryd( 4f) 0.00009 3.80668 + + 359 H 12 s Val( 1s) 0.77092 0.06840 + 360 H 12 s Ryd( 2s) 0.00056 0.59545 + 361 H 12 s Ryd( 3s) 0.00009 2.17498 + 362 H 12 px Ryd( 2p) 0.00035 2.77616 + 363 H 12 py Ryd( 2p) 0.00035 2.80499 + 364 H 12 pz Ryd( 2p) 0.00012 2.21854 + + 365 H 13 s Val( 1s) 0.78635 0.05906 + 366 H 13 s Ryd( 2s) 0.00046 0.75824 + 367 H 13 s Ryd( 3s) 0.00010 2.03156 + 368 H 13 px Ryd( 2p) 0.00010 2.63446 + 369 H 13 py Ryd( 2p) 0.00061 2.98754 + 370 H 13 pz Ryd( 2p) 0.00012 2.21206 + + 371 H 14 s Val( 1s) 0.76057 0.06708 + 372 H 14 s Ryd( 2s) 0.00082 0.63912 + 373 H 14 s Ryd( 3s) 0.00009 2.11872 + 374 H 14 px Ryd( 2p) 0.00010 2.63693 + 375 H 14 py Ryd( 2p) 0.00059 3.00586 + 376 H 14 pz Ryd( 2p) 0.00012 2.23210 + + 377 H 15 s Val( 1s) 0.80306 0.02817 + 378 H 15 s Ryd( 2s) 0.00037 0.86727 + 379 H 15 s Ryd( 3s) 0.00003 1.85637 + 380 H 15 px Ryd( 2p) 0.00029 2.52976 + 381 H 15 py Ryd( 2p) 0.00069 2.78373 + 382 H 15 pz Ryd( 2p) 0.00013 2.30853 + + 383 H 16 s Val( 1s) 0.83125 0.00951 + 384 H 16 s Ryd( 2s) 0.00117 0.64437 + 385 H 16 s Ryd( 3s) 0.00003 2.13697 + 386 H 16 px Ryd( 2p) 0.00010 2.32315 + 387 H 16 py Ryd( 2p) 0.00009 2.31893 + 388 H 16 pz Ryd( 2p) 0.00089 2.95159 + + 389 H 17 s Val( 1s) 0.78992 0.03812 + 390 H 17 s Ryd( 2s) 0.00078 0.77396 + 391 H 17 s Ryd( 3s) 0.00001 1.98617 + 392 H 17 px Ryd( 2p) 0.00006 2.34763 + 393 H 17 py Ryd( 2p) 0.00010 2.44148 + 394 H 17 pz Ryd( 2p) 0.00075 2.95420 + + 395 H 18 s Val( 1s) 0.78247 0.03773 + 396 H 18 s Ryd( 2s) 0.00032 0.82187 + 397 H 18 s Ryd( 3s) 0.00002 1.90188 + 398 H 18 px Ryd( 2p) 0.00078 2.95837 + 399 H 18 py Ryd( 2p) 0.00011 2.45675 + 400 H 18 pz Ryd( 2p) 0.00007 2.33737 + + 401 H 19 s Val( 1s) 0.78676 0.03814 + 402 H 19 s Ryd( 2s) 0.00085 0.89201 + 403 H 19 s Ryd( 3s) 0.00002 1.85932 + 404 H 19 px Ryd( 2p) 0.00016 2.51447 + 405 H 19 py Ryd( 2p) 0.00013 2.44084 + 406 H 19 pz Ryd( 2p) 0.00070 2.81356 + + 407 H 20 s Val( 1s) 0.77909 0.04575 + 408 H 20 s Ryd( 2s) 0.00062 0.82066 + 409 H 20 s Ryd( 3s) 0.00002 1.91641 + 410 H 20 px Ryd( 2p) 0.00013 2.49673 + 411 H 20 py Ryd( 2p) 0.00055 2.83878 + 412 H 20 pz Ryd( 2p) 0.00029 2.48839 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.05012 27.99995 6.93755 0.01238 34.94988 + C 2 -0.06573 1.99999 4.04047 0.02528 6.06573 + C 3 -0.26568 1.99999 4.24633 0.01936 6.26568 + C 4 -0.16956 1.99999 4.15314 0.01644 6.16956 + C 5 -0.10195 1.99999 4.08508 0.01689 6.10195 + C 6 0.30432 1.99999 3.67504 0.02066 5.69568 + C 7 -0.28021 1.99999 4.25938 0.02083 6.28021 + O 8 -0.46212 1.99999 6.43995 0.02218 8.46212 + C 9 -0.06808 1.99999 4.05172 0.01637 6.06808 + C 10 -0.42232 1.99999 4.41141 0.01092 6.42232 + C 11 -0.41355 1.99999 4.40152 0.01204 6.41355 + H 12 0.22761 0.00000 0.77092 0.00147 0.77239 + H 13 0.21225 0.00000 0.78635 0.00139 0.78775 + H 14 0.23771 0.00000 0.76057 0.00172 0.76229 + H 15 0.19543 0.00000 0.80306 0.00151 0.80457 + H 16 0.16648 0.00000 0.83125 0.00227 0.83352 + H 17 0.20838 0.00000 0.78992 0.00170 0.79162 + H 18 0.21623 0.00000 0.78247 0.00130 0.78377 + H 19 0.21138 0.00000 0.78676 0.00186 0.78862 + H 20 0.21930 0.00000 0.77909 0.00161 0.78070 + ==================================================================== + * Total * 0.00000 47.99983 57.79198 0.20819 106.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99983 ( 99.9997% of 48) + Valence 57.79198 ( 99.6413% of 58) + Natural Minimal Basis 105.79181 ( 99.8036% of 106) + Natural Rydberg Basis 0.20819 ( 0.1964% of 106) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.08) + C 2 [core]2s( 0.97)2p( 3.07)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.97)2p( 3.27)3p( 0.01) + C 4 [core]2s( 0.96)2p( 3.19)3p( 0.01) + C 5 [core]2s( 0.92)2p( 3.17)3p( 0.01) + C 6 [core]2s( 0.86)2p( 2.82)3p( 0.01) + C 7 [core]2s( 0.98)2p( 3.28)3p( 0.01)3d( 0.01) + O 8 [core]2s( 1.58)2p( 4.86)3p( 0.01)3d( 0.01) + C 9 [core]2s( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) + C 10 [core]2s( 1.06)2p( 3.35) + C 11 [core]2s( 1.04)2p( 3.36) + H 12 1s( 0.77) + H 13 1s( 0.79) + H 14 1s( 0.76) + H 15 1s( 0.80) + H 16 1s( 0.83) + H 17 1s( 0.79) + H 18 1s( 0.78) + H 19 1s( 0.79) + H 20 1s( 0.78) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0423 0.0411 0.0171 0.0126 0.0159 0.0452 0.0011 0.0007 + 2. C 1.0423 0.0000 1.3884 0.0118 0.0923 0.0113 1.4378 0.0072 0.0006 + 3. C 0.0411 1.3884 0.0000 1.4446 0.0110 0.0961 0.0152 0.0211 0.0003 + 4. C 0.0171 0.0118 1.4446 0.0000 1.4057 0.0118 0.1093 0.0088 0.0008 + 5. C 0.0126 0.0923 0.0110 1.4057 0.0000 1.3527 0.0110 0.0581 0.0030 + 6. C 0.0159 0.0113 0.0961 0.0118 1.3527 0.0000 1.3506 1.0290 0.0079 + 7. C 0.0452 1.4378 0.0152 0.1093 0.0110 1.3506 0.0000 0.0445 0.0105 + 8. O 0.0011 0.0072 0.0211 0.0088 0.0581 1.0290 0.0445 0.0000 0.9216 + 9. C 0.0007 0.0006 0.0003 0.0008 0.0030 0.0079 0.0105 0.9216 0.0000 + 10. C 0.0001 0.0005 0.0009 0.0071 0.0061 0.0028 0.0012 0.0208 1.0136 + 11. C 0.0007 0.0018 0.0083 0.0076 1.0171 0.0067 0.0083 0.0042 0.0052 + 12. H 0.0041 0.0026 0.9160 0.0034 0.0087 0.0008 0.0097 0.0003 0.0000 + 13. H 0.0013 0.0087 0.0029 0.9223 0.0028 0.0096 0.0007 0.0010 0.0000 + 14. H 0.0048 0.0035 0.0100 0.0010 0.0084 0.0022 0.9109 0.0021 0.0007 + 15. H 0.0001 0.0002 0.0000 0.0003 0.0002 0.0079 0.0001 0.0102 0.9301 + 16. H 0.0000 0.0002 0.0011 0.0001 0.0021 0.0019 0.0015 0.0220 0.9281 + 17. H 0.0000 0.0001 0.0001 0.0002 0.0006 0.0003 0.0001 0.0018 0.0017 + 18. H 0.0001 0.0001 0.0002 0.0003 0.0087 0.0007 0.0005 0.0096 0.0033 + 19. H 0.0007 0.0044 0.0001 0.0089 0.0018 0.0106 0.0001 0.0011 0.0007 + 20. H 0.0003 0.0019 0.0004 0.0038 0.0016 0.0103 0.0001 0.0008 0.0096 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0001 0.0007 0.0041 0.0013 0.0048 0.0001 0.0000 0.0000 0.0001 + 2. C 0.0005 0.0018 0.0026 0.0087 0.0035 0.0002 0.0002 0.0001 0.0001 + 3. C 0.0009 0.0083 0.9160 0.0029 0.0100 0.0000 0.0011 0.0001 0.0002 + 4. C 0.0071 0.0076 0.0034 0.9223 0.0010 0.0003 0.0001 0.0002 0.0003 + 5. C 0.0061 1.0171 0.0087 0.0028 0.0084 0.0002 0.0021 0.0006 0.0087 + 6. C 0.0028 0.0067 0.0008 0.0096 0.0022 0.0079 0.0019 0.0003 0.0007 + 7. C 0.0012 0.0083 0.0097 0.0007 0.9109 0.0001 0.0015 0.0001 0.0005 + 8. O 0.0208 0.0042 0.0003 0.0010 0.0021 0.0102 0.0220 0.0018 0.0096 + 9. C 1.0136 0.0052 0.0000 0.0000 0.0007 0.9301 0.9281 0.0017 0.0033 + 10. C 0.0000 1.0149 0.0002 0.0006 0.0000 0.0010 0.0018 0.9233 0.9243 + 11. C 1.0149 0.0000 0.0002 0.0024 0.0004 0.0092 0.0015 0.0020 0.0013 + 12. H 0.0002 0.0002 0.0000 0.0030 0.0003 0.0000 0.0000 0.0000 0.0000 + 13. H 0.0006 0.0024 0.0030 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 + 14. H 0.0000 0.0004 0.0003 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 + 15. H 0.0010 0.0092 0.0000 0.0000 0.0001 0.0000 0.0001 0.0015 0.0011 + 16. H 0.0018 0.0015 0.0000 0.0000 0.0000 0.0001 0.0000 0.0127 0.0006 + 17. H 0.9233 0.0020 0.0000 0.0000 0.0000 0.0015 0.0127 0.0000 0.0003 + 18. H 0.9243 0.0013 0.0000 0.0001 0.0000 0.0011 0.0006 0.0003 0.0000 + 19. H 0.0017 0.9126 0.0000 0.0000 0.0001 0.0001 0.0002 0.0115 0.0022 + 20. H 0.0011 0.9191 0.0000 0.0002 0.0003 0.0006 0.0006 0.0018 0.0006 + + Atom 19 20 + ---- ------ ------ + 1. Br 0.0007 0.0003 + 2. C 0.0044 0.0019 + 3. C 0.0001 0.0004 + 4. C 0.0089 0.0038 + 5. C 0.0018 0.0016 + 6. C 0.0106 0.0103 + 7. C 0.0001 0.0001 + 8. O 0.0011 0.0008 + 9. C 0.0007 0.0096 + 10. C 0.0017 0.0011 + 11. C 0.9126 0.9191 + 12. H 0.0000 0.0000 + 13. H 0.0000 0.0002 + 14. H 0.0001 0.0003 + 15. H 0.0001 0.0006 + 16. H 0.0002 0.0006 + 17. H 0.0115 0.0018 + 18. H 0.0022 0.0006 + 19. H 0.0000 0.0002 + 20. H 0.0002 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1880 + 2. C 4.0157 + 3. C 3.9579 + 4. C 3.9648 + 5. C 4.0044 + 6. C 3.9292 + 7. C 3.9573 + 8. O 2.1655 + 9. C 3.8384 + 10. C 3.9220 + 11. C 3.9234 + 12. H 0.9495 + 13. H 0.9561 + 14. H 0.9452 + 15. H 0.9628 + 16. H 0.9746 + 17. H 0.9581 + 18. H 0.9541 + 19. H 0.9570 + 20. H 0.9532 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0209 0.2026 0.1307 0.1124 0.1262 0.2125 0.0336 0.0269 + 2. C 1.0209 0.0000 1.1783 0.1085 0.3037 0.1062 1.1991 0.0850 0.0245 + 3. C 0.2026 1.1783 0.0000 1.2019 0.1048 0.3099 0.1233 0.1453 0.0161 + 4. C 0.1307 0.1085 1.2019 0.0000 1.1856 0.1085 0.3306 0.0938 0.0281 + 5. C 0.1124 0.3037 0.1048 1.1856 0.0000 1.1631 0.1051 0.2410 0.0544 + 6. C 0.1262 0.1062 0.3099 0.1085 1.1631 0.0000 1.1621 1.0144 0.0888 + 7. C 0.2125 1.1991 0.1233 0.3306 0.1051 1.1621 0.0000 0.2110 0.1024 + 8. O 0.0336 0.0850 0.1453 0.0938 0.2410 1.0144 0.2110 0.0000 0.9600 + 9. C 0.0269 0.0245 0.0161 0.0281 0.0544 0.0888 0.1024 0.9600 0.0000 + 10. C 0.0101 0.0222 0.0307 0.0840 0.0781 0.0529 0.0346 0.1441 1.0068 + 11. C 0.0256 0.0427 0.0909 0.0874 1.0085 0.0821 0.0912 0.0645 0.0719 + 12. H 0.0639 0.0509 0.9571 0.0584 0.0932 0.0289 0.0984 0.0185 0.0059 + 13. H 0.0356 0.0932 0.0540 0.9604 0.0532 0.0981 0.0265 0.0322 0.0062 + 14. H 0.0690 0.0592 0.1002 0.0314 0.0916 0.0469 0.9544 0.0460 0.0259 + 15. H 0.0097 0.0143 0.0042 0.0177 0.0141 0.0887 0.0104 0.1012 0.9644 + 16. H 0.0065 0.0157 0.0333 0.0110 0.0453 0.0440 0.0393 0.1483 0.9634 + 17. H 0.0033 0.0078 0.0118 0.0130 0.0243 0.0180 0.0121 0.0422 0.0418 + 18. H 0.0074 0.0119 0.0158 0.0161 0.0931 0.0263 0.0229 0.0981 0.0575 + 19. H 0.0258 0.0665 0.0110 0.0945 0.0422 0.1031 0.0082 0.0325 0.0266 + 20. H 0.0170 0.0433 0.0207 0.0614 0.0394 0.1013 0.0101 0.0291 0.0981 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0101 0.0256 0.0639 0.0356 0.0690 0.0097 0.0065 0.0033 0.0074 + 2. C 0.0222 0.0427 0.0509 0.0932 0.0592 0.0143 0.0157 0.0078 0.0119 + 3. C 0.0307 0.0909 0.9571 0.0540 0.1002 0.0042 0.0333 0.0118 0.0158 + 4. C 0.0840 0.0874 0.0584 0.9604 0.0314 0.0177 0.0110 0.0130 0.0161 + 5. C 0.0781 1.0085 0.0932 0.0532 0.0916 0.0141 0.0453 0.0243 0.0931 + 6. C 0.0529 0.0821 0.0289 0.0981 0.0469 0.0887 0.0440 0.0180 0.0263 + 7. C 0.0346 0.0912 0.0984 0.0265 0.9544 0.0104 0.0393 0.0121 0.0229 + 8. O 0.1441 0.0645 0.0185 0.0322 0.0460 0.1012 0.1483 0.0422 0.0981 + 9. C 1.0068 0.0719 0.0059 0.0062 0.0259 0.9644 0.9634 0.0418 0.0575 + 10. C 0.0000 1.0074 0.0140 0.0239 0.0059 0.0317 0.0427 0.9609 0.9614 + 11. C 1.0074 0.0000 0.0145 0.0485 0.0212 0.0957 0.0386 0.0451 0.0355 + 12. H 0.0140 0.0145 0.0000 0.0552 0.0171 0.0019 0.0015 0.0027 0.0070 + 13. H 0.0239 0.0485 0.0552 0.0000 0.0205 0.0012 0.0010 0.0034 0.0076 + 14. H 0.0059 0.0212 0.0171 0.0205 0.0000 0.0084 0.0017 0.0011 0.0032 + 15. H 0.0317 0.0957 0.0019 0.0012 0.0084 0.0000 0.0099 0.0390 0.0338 + 16. H 0.0427 0.0386 0.0015 0.0010 0.0017 0.0099 0.0000 0.1126 0.0250 + 17. H 0.9609 0.0451 0.0027 0.0034 0.0011 0.0390 0.1126 0.0000 0.0168 + 18. H 0.9614 0.0355 0.0070 0.0076 0.0032 0.0338 0.0250 0.0168 0.0000 + 19. H 0.0416 0.9553 0.0028 0.0070 0.0074 0.0088 0.0132 0.1071 0.0470 + 20. H 0.0334 0.9587 0.0044 0.0135 0.0166 0.0247 0.0236 0.0426 0.0253 + + Atom 19 20 + ---- ------ ------ + 1. Br 0.0258 0.0170 + 2. C 0.0665 0.0433 + 3. C 0.0110 0.0207 + 4. C 0.0945 0.0614 + 5. C 0.0422 0.0394 + 6. C 0.1031 0.1013 + 7. C 0.0082 0.0101 + 8. O 0.0325 0.0291 + 9. C 0.0266 0.0981 + 10. C 0.0416 0.0334 + 11. C 0.9553 0.9587 + 12. H 0.0028 0.0044 + 13. H 0.0070 0.0135 + 14. H 0.0074 0.0166 + 15. H 0.0088 0.0247 + 16. H 0.0132 0.0236 + 17. H 0.1071 0.0426 + 18. H 0.0470 0.0253 + 19. H 0.0000 0.0150 + 20. H 0.0150 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 102.60011 3.39989 24 22 0 7 3 3 + 2 2 1.88 102.60011 3.39989 24 22 0 7 3 3 + 3 2 1.84 102.48319 3.51681 24 21 0 8 3 3 + 4 2 1.72 103.13349 2.86651 24 22 0 7 2 3 + 5 2 1.68 103.78457 2.21543 24 23 0 6 1 3 + 6 2 1.67 103.78457 2.21543 24 23 0 6 1 3 + 7 2 1.63 104.36398 1.63602 24 24 0 5 0 3 + 8 2 1.62 104.36398 1.63602 24 24 0 5 0 3 + 9 2 1.63 104.36398 1.63602 24 24 0 5 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99983 (100.000% of 48) + Valence Lewis 56.36415 ( 97.180% of 58) + ================== ============================= + Total Lewis 104.36398 ( 98.457% of 106) + ----------------------------------------------------- + Valence non-Lewis 1.52506 ( 1.439% of 106) + Rydberg non-Lewis 0.11096 ( 0.105% of 106) + ================== ============================= + Total non-Lewis 1.63602 ( 1.543% of 106) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (1.99999) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 19. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 20. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 21. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99186) LP ( 1)Br 1 s( 86.17%)p 0.16( 13.82%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9282 -0.0069 + 0.0000 0.0000 0.0000 -0.3592 -0.0078 + 0.0000 0.0000 0.0000 -0.0954 -0.0018 + 0.0000 0.0000 0.0000 0.0074 0.0002 + 0.0000 0.0000 -0.0042 -0.0009 0.0001 + 0.0000 0.0003 0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0081 + 0.0018 0.0002 0.0000 0.0040 0.0004 + -0.0002 -0.0001 0.0016 0.0004 0.0001 + 0.0000 -0.0019 -0.0016 + 26. (1.97308) LP ( 2)Br 1 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0081 0.0000 + 0.0000 0.0000 0.0000 -0.2375 0.0029 + 0.0002 0.0000 0.0000 0.9707 -0.0121 + -0.0007 0.0000 0.0000 -0.0312 0.0004 + 0.0000 0.0000 0.0072 -0.0012 -0.0005 + 0.0000 -0.0002 0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 0.0000 -0.0039 + -0.0005 0.0003 0.0000 0.0000 0.0000 + 0.0000 0.0001 0.0005 -0.0018 0.0000 + -0.0002 -0.0035 0.0040 + 27. (1.94346) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0003 0.0000 + 0.0000 0.0000 0.0000 0.0119 -0.0002 + 0.0000 0.0000 0.0000 0.0350 -0.0004 + 0.0000 0.0000 0.0000 0.9992 -0.0128 + -0.0011 0.0000 0.0004 0.0000 0.0000 + 0.0000 0.0098 -0.0007 -0.0006 0.0000 + 0.0025 0.0000 -0.0001 0.0000 0.0000 + 0.0000 0.0000 0.0000 -0.0004 0.0000 + 0.0000 -0.0042 -0.0003 -0.0001 0.0046 + 0.0024 0.0000 0.0002 + 28. (1.95899) LP ( 1) O 8 s( 40.14%)p 1.49( 59.77%)d 0.00( 0.10%) + f 0.00( 0.00%) + 0.0000 0.6335 0.0043 -0.0027 0.0000 + -0.2319 -0.0030 -0.0004 -0.7311 -0.0070 + 0.0058 0.0967 0.0006 -0.0010 -0.0140 + 0.0006 0.0015 0.0002 0.0086 -0.0003 + 0.0231 -0.0009 0.0122 0.0003 -0.0009 + 0.0007 0.0021 -0.0004 0.0010 -0.0012 + -0.0001 + 29. (1.84875) LP ( 2) O 8 s( 0.30%)p99.99( 99.56%)d 0.45( 0.14%) + f 0.02( 0.01%) + 0.0000 0.0546 0.0020 -0.0001 0.0000 + 0.1666 0.0025 0.0001 0.1235 0.0024 + 0.0001 0.9759 0.0093 -0.0049 0.0071 + -0.0002 0.0039 0.0000 0.0341 -0.0006 + -0.0020 0.0000 -0.0109 0.0002 -0.0065 + -0.0027 -0.0013 0.0020 -0.0037 0.0013 + 0.0000 + 30. (1.98371) BD ( 1)Br 1- C 2 + ( 51.52%) 0.7178*Br 1 s( 13.92%)p 6.17( 85.84%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3716 0.0327 + 0.0000 0.0000 0.0000 0.8995 0.0454 + 0.0034 0.0000 0.0000 0.2164 0.0108 + 0.0008 0.0000 0.0000 -0.0184 -0.0009 + -0.0001 0.0000 0.0189 -0.0017 0.0009 + 0.0000 -0.0016 0.0001 -0.0001 0.0000 + -0.0003 0.0001 0.0000 0.0000 0.0368 + 0.0035 0.0018 0.0000 -0.0226 0.0027 + -0.0010 0.0004 -0.0076 -0.0018 -0.0004 + -0.0002 0.0075 0.0064 + ( 48.48%) 0.6963* C 2 s( 22.73%)p 3.38( 76.84%)d 0.02( 0.35%) + f 0.00( 0.09%) + 0.0000 0.4761 0.0199 0.0123 0.0001 + -0.8505 -0.0207 0.0285 -0.2085 -0.0058 + 0.0067 0.0163 0.0004 -0.0006 0.0204 + 0.0012 -0.0020 0.0003 -0.0010 0.0005 + 0.0395 0.0025 -0.0378 0.0095 -0.0011 + 0.0221 0.0055 0.0009 0.0009 -0.0141 + -0.0118 + 31. (1.98352) BD ( 1) C 2- C 3 + ( 50.26%) 0.7090* C 2 s( 38.67%)p 1.58( 61.19%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6218 -0.0085 -0.0057 0.0001 + 0.1604 0.0091 0.0003 0.7648 -0.0198 + 0.0057 -0.0282 0.0006 -0.0002 0.0154 + -0.0040 -0.0007 -0.0001 -0.0017 -0.0006 + -0.0141 0.0104 -0.0180 -0.0026 0.0015 + -0.0037 -0.0164 0.0014 -0.0007 -0.0092 + -0.0123 + ( 49.74%) 0.7052* C 3 s( 35.33%)p 1.82( 64.45%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5944 -0.0055 -0.0041 0.0000 + -0.2621 0.0294 -0.0043 -0.7577 0.0067 + 0.0023 0.0257 -0.0007 0.0001 0.0076 + -0.0060 -0.0004 0.0002 -0.0025 -0.0001 + -0.0316 -0.0009 -0.0238 -0.0012 -0.0014 + 0.0038 0.0161 -0.0013 0.0009 0.0137 + 0.0093 + 32. (1.98191) BD ( 1) C 2- C 7 + ( 49.71%) 0.7050* C 2 s( 38.38%)p 1.60( 61.48%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6194 -0.0085 -0.0039 -0.0003 + 0.4961 -0.0028 0.0010 -0.6065 0.0236 + -0.0029 0.0165 -0.0007 0.0002 -0.0201 + 0.0112 0.0002 0.0004 -0.0007 -0.0001 + 0.0027 0.0025 -0.0187 -0.0028 -0.0007 + -0.0107 0.0125 -0.0004 -0.0007 -0.0129 + -0.0074 + ( 50.29%) 0.7092* C 7 s( 36.56%)p 1.73( 63.20%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.6046 -0.0118 -0.0050 -0.0002 + -0.5678 0.0255 -0.0052 0.5557 0.0081 + -0.0034 -0.0060 -0.0006 -0.0003 -0.0291 + 0.0042 0.0004 -0.0001 -0.0014 0.0003 + -0.0142 -0.0050 -0.0251 -0.0009 0.0006 + 0.0109 -0.0129 0.0002 0.0005 0.0115 + 0.0131 + 33. (1.72146) BD ( 2) C 2- C 7 + ( 50.87%) 0.7132* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0004 0.0004 -0.0003 0.0000 + -0.0102 0.0004 0.0000 -0.0351 -0.0008 + -0.0008 -0.9987 -0.0061 -0.0175 -0.0001 + 0.0004 -0.0012 -0.0129 0.0085 0.0029 + -0.0004 0.0001 -0.0003 0.0001 0.0244 + 0.0008 0.0020 -0.0008 -0.0013 0.0000 + 0.0000 + ( 49.13%) 0.7009* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0037 0.0013 -0.0004 0.0000 + -0.0135 0.0011 -0.0001 -0.0286 0.0005 + -0.0005 -0.9989 -0.0027 0.0116 0.0004 + 0.0002 -0.0023 -0.0059 -0.0199 -0.0039 + 0.0008 -0.0001 0.0010 0.0000 0.0222 + 0.0008 0.0015 -0.0024 0.0009 0.0000 + 0.0001 + 34. (1.97446) BD ( 1) C 3- C 4 + ( 50.14%) 0.7081* C 3 s( 35.94%)p 1.78( 63.85%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5994 -0.0118 0.0008 -0.0003 + 0.7723 -0.0132 -0.0044 0.2015 -0.0300 + 0.0049 -0.0161 0.0010 0.0001 0.0044 + -0.0038 -0.0008 0.0001 -0.0004 -0.0001 + 0.0316 -0.0002 -0.0243 -0.0022 0.0006 + -0.0157 -0.0026 -0.0007 -0.0006 0.0099 + 0.0114 + ( 49.86%) 0.7062* C 4 s( 36.30%)p 1.75( 63.52%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.6024 -0.0109 -0.0008 -0.0001 + -0.7817 0.0223 0.0001 -0.1526 -0.0190 + 0.0038 0.0066 0.0003 -0.0002 0.0195 + 0.0029 -0.0009 0.0000 -0.0006 -0.0002 + 0.0192 -0.0047 -0.0209 -0.0023 -0.0005 + 0.0151 0.0038 0.0004 0.0003 -0.0146 + -0.0066 + 35. (1.68885) BD ( 2) C 3- C 4 + ( 51.79%) 0.7197* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 0.0005 0.0002 0.0000 0.0000 + 0.0125 0.0003 0.0002 0.0299 0.0003 + 0.0005 0.9989 0.0162 -0.0117 0.0004 + -0.0001 0.0142 -0.0055 -0.0085 -0.0009 + 0.0004 -0.0001 0.0002 0.0002 -0.0217 + -0.0007 -0.0018 -0.0008 0.0028 -0.0001 + 0.0000 + ( 48.21%) 0.6943* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0027 0.0005 -0.0001 0.0000 + 0.0061 0.0005 0.0002 0.0228 -0.0006 + 0.0001 0.9992 0.0147 0.0117 -0.0007 + 0.0000 -0.0096 0.0068 -0.0109 0.0016 + 0.0000 -0.0002 0.0006 -0.0001 -0.0204 + -0.0002 -0.0011 0.0024 -0.0029 0.0000 + 0.0000 + 36. (1.97906) BD ( 1) C 3- H 12 + ( 61.43%) 0.7838* C 3 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5343 0.0132 0.0033 0.0002 + -0.5758 -0.0141 0.0066 0.6175 0.0083 + -0.0055 -0.0116 0.0000 -0.0001 -0.0194 + 0.0051 0.0003 -0.0002 -0.0003 0.0000 + -0.0018 -0.0005 -0.0112 0.0005 0.0006 + 0.0118 -0.0125 0.0004 0.0006 0.0087 + 0.0075 + ( 38.57%) 0.6210* H 12 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0014 -0.0009 0.0197 -0.0198 + 0.0004 + 37. (1.97709) BD ( 1) C 4- C 5 + ( 48.90%) 0.6993* C 4 s( 35.99%)p 1.77( 63.81%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5999 -0.0044 -0.0011 0.0000 + 0.5707 -0.0260 -0.0025 -0.5583 -0.0002 + 0.0046 0.0077 -0.0005 -0.0006 -0.0288 + 0.0018 0.0003 -0.0002 -0.0011 -0.0003 + -0.0063 -0.0028 -0.0232 -0.0027 -0.0005 + -0.0101 0.0113 -0.0001 -0.0005 -0.0083 + -0.0135 + ( 51.10%) 0.7148* C 5 s( 35.57%)p 1.81( 64.29%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5963 -0.0106 -0.0014 -0.0001 + -0.5522 -0.0038 0.0030 0.5810 -0.0151 + 0.0033 -0.0158 0.0003 -0.0001 -0.0213 + 0.0049 0.0002 -0.0003 -0.0013 -0.0005 + 0.0052 0.0028 -0.0196 -0.0022 0.0007 + 0.0124 -0.0111 0.0001 0.0006 0.0119 + 0.0090 + 38. (1.97819) BD ( 1) C 4- H 13 + ( 60.62%) 0.7786* C 4 s( 27.56%)p 2.62( 72.35%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5249 0.0129 0.0019 0.0001 + 0.2453 0.0099 -0.0032 0.8140 0.0149 + -0.0049 -0.0214 -0.0004 0.0003 0.0103 + -0.0029 -0.0003 0.0000 -0.0005 0.0003 + -0.0135 0.0060 -0.0116 0.0001 0.0010 + -0.0050 -0.0159 0.0008 -0.0005 -0.0072 + -0.0065 + ( 39.38%) 0.6275* H 13 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0007 -0.0082 -0.0275 + 0.0006 + 39. (1.97904) BD ( 1) C 5- C 6 + ( 50.07%) 0.7076* C 5 s( 32.65%)p 2.06( 67.19%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5713 0.0108 -0.0010 0.0001 + -0.2156 -0.0076 0.0002 -0.7906 0.0042 + 0.0004 0.0168 0.0007 0.0002 0.0166 + 0.0003 -0.0007 -0.0002 -0.0010 0.0003 + -0.0210 0.0038 -0.0205 -0.0020 -0.0009 + 0.0052 0.0151 -0.0009 0.0008 0.0088 + 0.0103 + ( 49.93%) 0.7066* C 6 s( 37.06%)p 1.69( 62.80%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6086 0.0152 -0.0023 0.0000 + 0.2805 0.0032 0.0013 0.7405 -0.0019 + -0.0040 -0.0295 -0.0010 -0.0001 0.0138 + -0.0027 -0.0010 -0.0005 -0.0011 0.0001 + -0.0224 -0.0029 -0.0146 -0.0015 0.0013 + -0.0049 -0.0144 0.0009 -0.0009 -0.0131 + -0.0076 + 40. (1.63764) BD ( 2) C 5- C 6 + ( 53.58%) 0.7320* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0031 0.0006 0.0003 0.0000 + -0.0005 0.0016 -0.0006 0.0236 0.0026 + 0.0013 0.9992 0.0083 -0.0081 -0.0006 + -0.0003 -0.0155 0.0001 -0.0137 0.0013 + 0.0017 0.0006 0.0008 0.0001 -0.0223 + 0.0002 -0.0013 -0.0010 -0.0012 0.0006 + 0.0002 + ( 46.42%) 0.6814* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.0000 -0.0021 0.0004 0.0001 + 0.0101 -0.0035 -0.0007 0.0360 0.0025 + 0.0013 0.9987 0.0136 0.0062 0.0002 + 0.0002 -0.0042 -0.0032 0.0223 0.0047 + -0.0009 0.0002 -0.0016 -0.0009 -0.0205 + -0.0008 -0.0017 0.0001 0.0019 0.0001 + 0.0001 + 41. (1.97899) BD ( 1) C 5- C 11 + ( 50.29%) 0.7092* C 5 s( 31.63%)p 2.16( 68.26%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5624 -0.0019 0.0031 0.0000 + 0.8046 0.0047 -0.0100 0.1868 -0.0102 + 0.0021 -0.0057 0.0006 0.0007 0.0062 + -0.0034 0.0006 0.0004 -0.0005 -0.0004 + 0.0184 -0.0040 -0.0151 -0.0007 -0.0001 + -0.0172 -0.0036 -0.0001 -0.0004 0.0111 + 0.0086 + ( 49.71%) 0.7050* C 11 s( 27.82%)p 2.59( 72.06%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5273 -0.0082 0.0019 -0.0002 + -0.8280 -0.0127 0.0049 -0.1862 0.0096 + 0.0027 -0.0054 -0.0023 0.0008 0.0137 + 0.0008 0.0001 -0.0002 -0.0024 -0.0020 + 0.0215 -0.0025 -0.0200 -0.0026 -0.0051 + 0.0064 0.0054 -0.0039 -0.0013 -0.0076 + -0.0043 + 42. (1.97102) BD ( 1) C 6- C 7 + ( 50.43%) 0.7101* C 6 s( 36.21%)p 1.76( 63.67%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.6018 0.0027 0.0024 0.0002 + -0.7717 -0.0084 0.0022 -0.2015 0.0164 + -0.0039 0.0150 -0.0002 -0.0001 0.0076 + -0.0049 -0.0008 0.0003 -0.0007 -0.0002 + 0.0223 0.0015 -0.0127 -0.0004 -0.0009 + 0.0145 0.0034 0.0006 0.0005 -0.0102 + -0.0098 + ( 49.57%) 0.7041* C 7 s( 34.45%)p 1.90( 65.31%)d 0.01( 0.19%) + f 0.00( 0.05%) + 0.0000 0.5870 -0.0043 0.0000 0.0000 + 0.7896 -0.0201 -0.0032 0.1692 0.0169 + -0.0047 -0.0133 -0.0004 -0.0002 0.0224 + 0.0015 -0.0015 0.0000 -0.0010 0.0003 + 0.0280 -0.0026 -0.0248 -0.0009 0.0007 + -0.0149 -0.0043 -0.0005 -0.0005 0.0142 + 0.0058 + 43. (1.99063) BD ( 1) C 6- O 8 + ( 34.34%) 0.5860* C 6 s( 26.66%)p 2.75( 73.23%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5154 -0.0308 0.0019 -0.0004 + 0.5694 0.0010 -0.0034 -0.6377 0.0334 + -0.0008 0.0171 -0.0040 0.0006 -0.0127 + 0.0209 -0.0019 -0.0035 0.0002 0.0012 + 0.0036 0.0097 -0.0127 0.0041 -0.0001 + -0.0086 0.0082 -0.0009 -0.0002 -0.0060 + -0.0053 + ( 65.66%) 0.8103* O 8 s( 31.72%)p 2.14( 67.96%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5632 -0.0011 0.0014 -0.0001 + -0.5110 0.0161 0.0019 0.6461 -0.0086 + 0.0085 -0.0259 -0.0014 -0.0012 -0.0394 + -0.0009 0.0019 0.0005 -0.0075 0.0004 + -0.0244 -0.0010 -0.0312 0.0011 0.0005 + 0.0039 -0.0049 0.0007 -0.0005 0.0042 + 0.0047 + 44. (1.97725) BD ( 1) C 7- H 14 + ( 61.90%) 0.7867* C 7 s( 28.80%)p 2.47( 71.11%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5365 0.0113 0.0050 0.0000 + -0.2242 -0.0050 0.0007 -0.8123 -0.0099 + 0.0102 0.0283 0.0003 0.0004 0.0087 + -0.0035 -0.0003 0.0001 -0.0014 -0.0002 + -0.0153 0.0052 -0.0135 0.0001 -0.0014 + 0.0046 0.0164 -0.0012 0.0007 0.0082 + 0.0081 + ( 38.10%) 0.6173* H 14 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0023 -0.0008 0.0072 0.0270 + -0.0009 + 45. (1.98881) BD ( 1) O 8- C 9 + ( 66.58%) 0.8160* O 8 s( 27.74%)p 2.59( 71.97%)d 0.01( 0.29%) + f 0.00( 0.01%) + 0.0000 0.5266 -0.0084 0.0028 0.0000 + 0.8079 -0.0136 -0.0062 0.1744 0.0181 + 0.0075 -0.1896 0.0023 -0.0017 0.0335 + 0.0006 -0.0194 0.0002 -0.0108 0.0004 + 0.0246 0.0009 -0.0259 0.0015 0.0036 + -0.0057 -0.0012 -0.0030 -0.0011 0.0060 + 0.0008 + ( 33.42%) 0.5781* C 9 s( 21.70%)p 3.60( 78.19%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4647 -0.0331 0.0018 -0.0002 + -0.8528 0.0368 0.0050 -0.1389 0.0370 + -0.0052 0.1801 -0.0077 -0.0012 -0.0042 + -0.0132 -0.0080 0.0049 0.0048 0.0064 + 0.0174 -0.0120 -0.0133 0.0043 -0.0066 + 0.0026 0.0017 -0.0017 -0.0005 -0.0035 + -0.0011 + 46. (1.99094) BD ( 1) C 9- C 10 + ( 49.74%) 0.7052* C 9 s( 29.90%)p 2.34( 69.97%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5468 -0.0057 0.0006 -0.0002 + 0.2695 -0.0194 0.0020 0.6851 0.0032 + -0.0054 0.3966 -0.0027 0.0035 0.0115 + 0.0000 0.0103 0.0020 0.0204 -0.0001 + -0.0183 -0.0013 -0.0065 -0.0015 -0.0099 + 0.0021 0.0017 -0.0046 0.0026 -0.0084 + -0.0040 + ( 50.26%) 0.7090* C 10 s( 26.23%)p 2.81( 73.62%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5120 -0.0097 -0.0003 0.0000 + -0.2590 -0.0086 0.0075 -0.7163 0.0153 + -0.0010 -0.3945 0.0015 0.0012 0.0150 + 0.0013 0.0146 0.0033 0.0236 0.0003 + -0.0144 0.0014 -0.0070 -0.0002 0.0106 + -0.0028 -0.0016 0.0030 -0.0031 0.0085 + 0.0040 + 47. (1.98380) BD ( 1) C 9- H 15 + ( 59.96%) 0.7743* C 9 s( 24.16%)p 3.14( 75.73%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4915 0.0058 -0.0027 0.0002 + 0.4362 0.0131 0.0051 -0.7092 -0.0158 + -0.0096 0.2520 0.0071 0.0004 -0.0223 + -0.0010 0.0103 0.0023 -0.0142 -0.0005 + -0.0098 0.0019 -0.0076 0.0020 -0.0074 + 0.0014 0.0036 -0.0011 -0.0006 -0.0072 + -0.0014 + ( 40.04%) 0.6328* H 15 s( 99.89%)p 0.00( 0.11%) + 0.9994 -0.0017 -0.0001 -0.0167 0.0273 + -0.0087 + 48. (1.98702) BD ( 1) C 9- H 16 + ( 58.98%) 0.7680* C 9 s( 24.26%)p 3.12( 75.62%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 0.4922 0.0181 0.0011 0.0001 + 0.0722 -0.0033 0.0003 0.0786 0.0079 + -0.0039 -0.8630 -0.0065 0.0040 0.0018 + 0.0022 -0.0062 -0.0019 -0.0088 -0.0025 + -0.0040 -0.0022 0.0301 0.0000 -0.0081 + 0.0021 0.0021 -0.0005 0.0000 -0.0065 + -0.0024 + ( 41.02%) 0.6405* H 16 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0050 0.0000 -0.0040 -0.0015 + 0.0316 + 49. (1.98530) BD ( 1) C 10- C 11 + ( 49.88%) 0.7062* C 10 s( 27.87%)p 2.58( 72.00%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5278 -0.0121 0.0015 -0.0001 + -0.4411 -0.0072 0.0080 0.6778 -0.0177 + 0.0015 -0.2562 -0.0011 0.0022 -0.0210 + -0.0018 0.0158 0.0036 -0.0125 0.0012 + -0.0046 0.0026 -0.0125 -0.0005 0.0100 + -0.0011 -0.0043 0.0009 0.0026 0.0095 + 0.0031 + ( 50.12%) 0.7080* C 11 s( 27.38%)p 2.65( 72.50%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5231 -0.0137 -0.0019 0.0001 + 0.4776 0.0139 0.0057 -0.6500 0.0052 + 0.0044 0.2723 0.0051 0.0031 -0.0171 + 0.0037 0.0084 -0.0005 -0.0141 0.0001 + -0.0136 -0.0029 -0.0148 -0.0021 -0.0077 + 0.0024 0.0071 -0.0040 -0.0043 -0.0074 + -0.0046 + 50. (1.98132) BD ( 1) C 10- H 17 + ( 60.57%) 0.7783* C 10 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4788 0.0136 0.0011 -0.0001 + -0.0894 -0.0073 0.0061 -0.1030 -0.0016 + 0.0013 0.8665 0.0045 0.0006 0.0024 + -0.0004 -0.0100 -0.0024 -0.0069 0.0002 + -0.0012 -0.0016 0.0264 -0.0022 0.0091 + -0.0018 -0.0029 0.0008 -0.0005 0.0068 + 0.0029 + ( 39.43%) 0.6279* H 17 s( 99.91%)p 0.00( 0.09%) + 0.9995 -0.0029 -0.0001 0.0019 0.0035 + -0.0302 + 51. (1.97762) BD ( 1) C 10- H 18 + ( 60.69%) 0.7791* C 10 s( 22.90%)p 3.36( 76.99%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.4785 0.0058 -0.0022 0.0002 + 0.8535 0.0123 0.0058 0.1221 0.0007 + -0.0001 -0.1619 -0.0081 0.0022 0.0058 + 0.0005 -0.0156 -0.0031 -0.0007 0.0002 + 0.0222 -0.0022 -0.0106 0.0013 0.0076 + -0.0046 -0.0025 0.0010 0.0004 0.0077 + 0.0024 + ( 39.31%) 0.6270* H 18 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0011 -0.0001 -0.0305 -0.0047 + 0.0041 + 52. (1.97300) BD ( 1) C 11- H 19 + ( 60.64%) 0.7787* C 11 s( 22.02%)p 3.54( 77.88%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4691 0.0131 0.0000 0.0000 + 0.2537 0.0012 0.0025 0.2218 0.0048 + 0.0030 -0.8156 0.0074 -0.0009 0.0003 + -0.0027 -0.0112 0.0014 -0.0075 0.0030 + 0.0015 0.0013 0.0251 0.0003 -0.0039 + 0.0049 0.0058 -0.0038 -0.0024 -0.0054 + -0.0033 + ( 39.36%) 0.6274* H 19 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0032 0.0000 -0.0085 -0.0091 + 0.0288 + 53. (1.97738) BD ( 1) C 11- H 20 + ( 60.95%) 0.7807* C 11 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4769 0.0064 -0.0002 0.0000 + 0.1423 0.0025 0.0044 0.7014 -0.0091 + 0.0024 0.5092 -0.0077 -0.0003 0.0032 + -0.0026 0.0033 -0.0003 0.0239 -0.0007 + -0.0116 0.0032 0.0028 0.0019 -0.0072 + 0.0042 0.0034 -0.0042 -0.0003 -0.0059 + -0.0035 + ( 39.05%) 0.6249* H 20 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0021 -0.0001 -0.0049 -0.0251 + -0.0174 + ---------------- non-Lewis ---------------------------------------------------- + 54. (0.02994) BD*( 1)Br 1- C 2 + ( 48.48%) 0.6963*Br 1 s( 13.92%)p 6.17( 85.84%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3716 -0.0327 + 0.0000 0.0000 0.0000 -0.8995 -0.0454 + -0.0034 0.0000 0.0000 -0.2164 -0.0108 + -0.0008 0.0000 0.0000 0.0184 0.0009 + 0.0001 0.0000 -0.0189 0.0017 -0.0009 + 0.0000 0.0016 -0.0001 0.0001 0.0000 + 0.0003 -0.0001 0.0000 0.0000 -0.0368 + -0.0035 -0.0018 0.0000 0.0226 -0.0027 + 0.0010 -0.0004 0.0076 0.0018 0.0004 + 0.0002 -0.0075 -0.0064 + ( 51.52%) -0.7178* C 2 s( 22.73%)p 3.38( 76.84%)d 0.02( 0.35%) + f 0.00( 0.09%) + 0.0000 -0.4761 -0.0199 -0.0123 -0.0001 + 0.8505 0.0207 -0.0285 0.2085 0.0058 + -0.0067 -0.0163 -0.0004 0.0006 -0.0204 + -0.0012 0.0020 -0.0003 0.0010 -0.0005 + -0.0395 -0.0025 0.0378 -0.0095 0.0011 + -0.0221 -0.0055 -0.0009 -0.0009 0.0141 + 0.0118 + 55. (0.02698) BD*( 1) C 2- C 3 + ( 49.74%) 0.7052* C 2 s( 38.67%)p 1.58( 61.19%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6218 -0.0085 -0.0057 0.0001 + 0.1604 0.0091 0.0003 0.7648 -0.0198 + 0.0057 -0.0282 0.0006 -0.0002 0.0154 + -0.0040 -0.0007 -0.0001 -0.0017 -0.0006 + -0.0141 0.0104 -0.0180 -0.0026 0.0015 + -0.0037 -0.0164 0.0014 -0.0007 -0.0092 + -0.0123 + ( 50.26%) -0.7090* C 3 s( 35.33%)p 1.82( 64.45%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5944 -0.0055 -0.0041 0.0000 + -0.2621 0.0294 -0.0043 -0.7577 0.0067 + 0.0023 0.0257 -0.0007 0.0001 0.0076 + -0.0060 -0.0004 0.0002 -0.0025 -0.0001 + -0.0316 -0.0009 -0.0238 -0.0012 -0.0014 + 0.0038 0.0161 -0.0013 0.0009 0.0137 + 0.0093 + 56. (0.02416) BD*( 1) C 2- C 7 + ( 50.29%) 0.7092* C 2 s( 38.38%)p 1.60( 61.48%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6194 -0.0085 -0.0039 -0.0003 + 0.4961 -0.0028 0.0010 -0.6065 0.0236 + -0.0029 0.0165 -0.0007 0.0002 -0.0201 + 0.0112 0.0002 0.0004 -0.0007 -0.0001 + 0.0027 0.0025 -0.0187 -0.0028 -0.0007 + -0.0107 0.0125 -0.0004 -0.0007 -0.0129 + -0.0074 + ( 49.71%) -0.7050* C 7 s( 36.56%)p 1.73( 63.20%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.6046 -0.0118 -0.0050 -0.0002 + -0.5678 0.0255 -0.0052 0.5557 0.0081 + -0.0034 -0.0060 -0.0006 -0.0003 -0.0291 + 0.0042 0.0004 -0.0001 -0.0014 0.0003 + -0.0142 -0.0050 -0.0251 -0.0009 0.0006 + 0.0109 -0.0129 0.0002 0.0005 0.0115 + 0.0131 + 57. (0.38712) BD*( 2) C 2- C 7 + ( 49.13%) 0.7009* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0004 -0.0004 0.0003 0.0000 + 0.0102 -0.0004 0.0000 0.0351 0.0008 + 0.0008 0.9987 0.0061 0.0175 0.0001 + -0.0004 0.0012 0.0129 -0.0085 -0.0029 + 0.0004 -0.0001 0.0003 -0.0001 -0.0244 + -0.0008 -0.0020 0.0008 0.0013 0.0000 + 0.0000 + ( 50.87%) -0.7132* C 7 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 -0.0037 -0.0013 0.0004 0.0000 + 0.0135 -0.0011 0.0001 0.0286 -0.0005 + 0.0005 0.9989 0.0027 -0.0116 -0.0004 + -0.0002 0.0023 0.0059 0.0199 0.0039 + -0.0008 0.0001 -0.0010 0.0000 -0.0222 + -0.0008 -0.0015 0.0024 -0.0009 0.0000 + -0.0001 + 58. (0.01376) BD*( 1) C 3- C 4 + ( 49.86%) 0.7062* C 3 s( 35.94%)p 1.78( 63.85%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.5994 0.0118 -0.0008 0.0003 + -0.7723 0.0132 0.0044 -0.2015 0.0300 + -0.0049 0.0161 -0.0010 -0.0001 -0.0044 + 0.0038 0.0008 -0.0001 0.0004 0.0001 + -0.0316 0.0002 0.0243 0.0022 -0.0006 + 0.0157 0.0026 0.0007 0.0006 -0.0099 + -0.0114 + ( 50.14%) -0.7081* C 4 s( 36.30%)p 1.75( 63.52%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 -0.6024 0.0109 0.0008 0.0001 + 0.7817 -0.0223 -0.0001 0.1526 0.0190 + -0.0038 -0.0066 -0.0003 0.0002 -0.0195 + -0.0029 0.0009 0.0000 0.0006 0.0002 + -0.0192 0.0047 0.0209 0.0023 0.0005 + -0.0151 -0.0038 -0.0004 -0.0003 0.0146 + 0.0066 + 59. (0.33810) BD*( 2) C 3- C 4 + ( 48.21%) 0.6943* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.03%) + f 0.00( 0.05%) + 0.0000 -0.0005 -0.0002 0.0000 0.0000 + -0.0125 -0.0003 -0.0002 -0.0299 -0.0003 + -0.0005 -0.9989 -0.0162 0.0117 -0.0004 + 0.0001 -0.0142 0.0055 0.0085 0.0009 + -0.0004 0.0001 -0.0002 -0.0002 0.0217 + 0.0007 0.0018 0.0008 -0.0028 0.0001 + 0.0000 + ( 51.79%) -0.7197* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0027 -0.0005 0.0001 0.0000 + -0.0061 -0.0005 -0.0002 -0.0228 0.0006 + -0.0001 -0.9992 -0.0147 -0.0117 0.0007 + 0.0000 0.0096 -0.0068 0.0109 -0.0016 + 0.0000 0.0002 -0.0006 0.0001 0.0204 + 0.0002 0.0011 -0.0024 0.0029 0.0000 + 0.0000 + 60. (0.01342) BD*( 1) C 3- H 12 + ( 38.57%) 0.6210* C 3 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5343 -0.0132 -0.0033 -0.0002 + 0.5758 0.0141 -0.0066 -0.6175 -0.0083 + 0.0055 0.0116 0.0000 0.0001 0.0194 + -0.0051 -0.0003 0.0002 0.0003 0.0000 + 0.0018 0.0005 0.0112 -0.0005 -0.0006 + -0.0118 0.0125 -0.0004 -0.0006 -0.0087 + -0.0075 + ( 61.43%) -0.7838* H 12 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0014 0.0009 -0.0197 0.0198 + -0.0004 + 61. (0.01736) BD*( 1) C 4- C 5 + ( 51.10%) 0.7148* C 4 s( 35.99%)p 1.77( 63.81%)d 0.00( 0.14%) + f 0.00( 0.05%) + 0.0000 0.5999 -0.0044 -0.0011 0.0000 + 0.5707 -0.0260 -0.0025 -0.5583 -0.0002 + 0.0046 0.0077 -0.0005 -0.0006 -0.0288 + 0.0018 0.0003 -0.0002 -0.0011 -0.0003 + -0.0063 -0.0028 -0.0232 -0.0027 -0.0005 + -0.0101 0.0113 -0.0001 -0.0005 -0.0083 + -0.0135 + ( 48.90%) -0.6993* C 5 s( 35.57%)p 1.81( 64.29%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.5963 -0.0106 -0.0014 -0.0001 + -0.5522 -0.0038 0.0030 0.5810 -0.0151 + 0.0033 -0.0158 0.0003 -0.0001 -0.0213 + 0.0049 0.0002 -0.0003 -0.0013 -0.0005 + 0.0052 0.0028 -0.0196 -0.0022 0.0007 + 0.0124 -0.0111 0.0001 0.0006 0.0119 + 0.0090 + 62. (0.01314) BD*( 1) C 4- H 13 + ( 39.38%) 0.6275* C 4 s( 27.56%)p 2.62( 72.35%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5249 -0.0129 -0.0019 -0.0001 + -0.2453 -0.0099 0.0032 -0.8140 -0.0149 + 0.0049 0.0214 0.0004 -0.0003 -0.0103 + 0.0029 0.0003 0.0000 0.0005 -0.0003 + 0.0135 -0.0060 0.0116 -0.0001 -0.0010 + 0.0050 0.0159 -0.0008 0.0005 0.0072 + 0.0065 + ( 60.62%) -0.7786* H 13 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0007 0.0082 0.0275 + -0.0006 + 63. (0.03718) BD*( 1) C 5- C 6 + ( 49.93%) 0.7066* C 5 s( 32.65%)p 2.06( 67.19%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.5713 -0.0108 0.0010 -0.0001 + 0.2156 0.0076 -0.0002 0.7906 -0.0042 + -0.0004 -0.0168 -0.0007 -0.0002 -0.0166 + -0.0003 0.0007 0.0002 0.0010 -0.0003 + 0.0210 -0.0038 0.0205 0.0020 0.0009 + -0.0052 -0.0151 0.0009 -0.0008 -0.0088 + -0.0103 + ( 50.07%) -0.7076* C 6 s( 37.06%)p 1.69( 62.80%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6086 -0.0152 0.0023 0.0000 + -0.2805 -0.0032 -0.0013 -0.7405 0.0019 + 0.0040 0.0295 0.0010 0.0001 -0.0138 + 0.0027 0.0010 0.0005 0.0011 -0.0001 + 0.0224 0.0029 0.0146 0.0015 -0.0013 + 0.0049 0.0144 -0.0009 0.0009 0.0131 + 0.0076 + 64. (0.38943) BD*( 2) C 5- C 6 + ( 46.42%) 0.6814* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0031 0.0006 0.0003 0.0000 + -0.0005 0.0016 -0.0006 0.0236 0.0026 + 0.0013 0.9992 0.0083 -0.0081 -0.0006 + -0.0003 -0.0155 0.0001 -0.0137 0.0013 + 0.0017 0.0006 0.0008 0.0001 -0.0223 + 0.0002 -0.0013 -0.0010 -0.0012 0.0006 + 0.0002 + ( 53.58%) -0.7320* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.0000 -0.0021 0.0004 0.0001 + 0.0101 -0.0035 -0.0007 0.0360 0.0025 + 0.0013 0.9987 0.0136 0.0062 0.0002 + 0.0002 -0.0042 -0.0032 0.0223 0.0047 + -0.0009 0.0002 -0.0016 -0.0009 -0.0205 + -0.0008 -0.0017 0.0001 0.0019 0.0001 + 0.0001 + 65. (0.01887) BD*( 1) C 5- C 11 + ( 49.71%) 0.7050* C 5 s( 31.63%)p 2.16( 68.26%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5624 -0.0019 0.0031 0.0000 + 0.8046 0.0047 -0.0100 0.1868 -0.0102 + 0.0021 -0.0057 0.0006 0.0007 0.0062 + -0.0034 0.0006 0.0004 -0.0005 -0.0004 + 0.0184 -0.0040 -0.0151 -0.0007 -0.0001 + -0.0172 -0.0036 -0.0001 -0.0004 0.0111 + 0.0086 + ( 50.29%) -0.7092* C 11 s( 27.82%)p 2.59( 72.06%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5273 -0.0082 0.0019 -0.0002 + -0.8280 -0.0127 0.0049 -0.1862 0.0096 + 0.0027 -0.0054 -0.0023 0.0008 0.0137 + 0.0008 0.0001 -0.0002 -0.0024 -0.0020 + 0.0215 -0.0025 -0.0200 -0.0026 -0.0051 + 0.0064 0.0054 -0.0039 -0.0013 -0.0076 + -0.0043 + 66. (0.02230) BD*( 1) C 6- C 7 + ( 49.57%) 0.7041* C 6 s( 36.21%)p 1.76( 63.67%)d 0.00( 0.07%) + f 0.00( 0.04%) + 0.0000 0.6018 0.0027 0.0024 0.0002 + -0.7717 -0.0084 0.0022 -0.2015 0.0164 + -0.0039 0.0150 -0.0002 -0.0001 0.0076 + -0.0049 -0.0008 0.0003 -0.0007 -0.0002 + 0.0223 0.0015 -0.0127 -0.0004 -0.0009 + 0.0145 0.0034 0.0006 0.0005 -0.0102 + -0.0098 + ( 50.43%) -0.7101* C 7 s( 34.45%)p 1.90( 65.31%)d 0.01( 0.19%) + f 0.00( 0.05%) + 0.0000 0.5870 -0.0043 0.0000 0.0000 + 0.7896 -0.0201 -0.0032 0.1692 0.0169 + -0.0047 -0.0133 -0.0004 -0.0002 0.0224 + 0.0015 -0.0015 0.0000 -0.0010 0.0003 + 0.0280 -0.0026 -0.0248 -0.0009 0.0007 + -0.0149 -0.0043 -0.0005 -0.0005 0.0142 + 0.0058 + 67. (0.02525) BD*( 1) C 6- O 8 + ( 65.66%) 0.8103* C 6 s( 26.66%)p 2.75( 73.23%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5154 -0.0308 0.0019 -0.0004 + 0.5694 0.0010 -0.0034 -0.6377 0.0334 + -0.0008 0.0171 -0.0040 0.0006 -0.0127 + 0.0209 -0.0019 -0.0035 0.0002 0.0012 + 0.0036 0.0097 -0.0127 0.0041 -0.0001 + -0.0086 0.0082 -0.0009 -0.0002 -0.0060 + -0.0053 + ( 34.34%) -0.5860* O 8 s( 31.72%)p 2.14( 67.96%)d 0.01( 0.32%) + f 0.00( 0.01%) + 0.0000 0.5632 -0.0011 0.0014 -0.0001 + -0.5110 0.0161 0.0019 0.6461 -0.0086 + 0.0085 -0.0259 -0.0014 -0.0012 -0.0394 + -0.0009 0.0019 0.0005 -0.0075 0.0004 + -0.0244 -0.0010 -0.0312 0.0011 0.0005 + 0.0039 -0.0049 0.0007 -0.0005 0.0042 + 0.0047 + 68. (0.01255) BD*( 1) C 7- H 14 + ( 38.10%) 0.6173* C 7 s( 28.80%)p 2.47( 71.11%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5365 -0.0113 -0.0050 0.0000 + 0.2242 0.0050 -0.0007 0.8123 0.0099 + -0.0102 -0.0283 -0.0003 -0.0004 -0.0087 + 0.0035 0.0003 -0.0001 0.0014 0.0002 + 0.0153 -0.0052 0.0135 -0.0001 0.0014 + -0.0046 -0.0164 0.0012 -0.0007 -0.0082 + -0.0081 + ( 61.90%) -0.7867* H 14 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0023 0.0008 -0.0072 -0.0270 + 0.0009 + 69. (0.02079) BD*( 1) O 8- C 9 + ( 33.42%) 0.5781* O 8 s( 27.74%)p 2.59( 71.97%)d 0.01( 0.29%) + f 0.00( 0.01%) + 0.0000 -0.5266 0.0084 -0.0028 0.0000 + -0.8079 0.0136 0.0062 -0.1744 -0.0181 + -0.0075 0.1896 -0.0023 0.0017 -0.0335 + -0.0006 0.0194 -0.0002 0.0108 -0.0004 + -0.0246 -0.0009 0.0259 -0.0015 -0.0036 + 0.0057 0.0012 0.0030 0.0011 -0.0060 + -0.0008 + ( 66.58%) -0.8160* C 9 s( 21.70%)p 3.60( 78.19%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4647 0.0331 -0.0018 0.0002 + 0.8528 -0.0368 -0.0050 0.1389 -0.0370 + 0.0052 -0.1801 0.0077 0.0012 0.0042 + 0.0132 0.0080 -0.0049 -0.0048 -0.0064 + -0.0174 0.0120 0.0133 -0.0043 0.0066 + -0.0026 -0.0017 0.0017 0.0005 0.0035 + 0.0011 + 70. (0.02327) BD*( 1) C 9- C 10 + ( 50.26%) 0.7090* C 9 s( 29.90%)p 2.34( 69.97%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5468 -0.0057 0.0006 -0.0002 + 0.2695 -0.0194 0.0020 0.6851 0.0032 + -0.0054 0.3966 -0.0027 0.0035 0.0115 + 0.0000 0.0103 0.0020 0.0204 -0.0001 + -0.0183 -0.0013 -0.0065 -0.0015 -0.0099 + 0.0021 0.0017 -0.0046 0.0026 -0.0084 + -0.0040 + ( 49.74%) -0.7052* C 10 s( 26.23%)p 2.81( 73.62%)d 0.00( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5120 -0.0097 -0.0003 0.0000 + -0.2590 -0.0086 0.0075 -0.7163 0.0153 + -0.0010 -0.3945 0.0015 0.0012 0.0150 + 0.0013 0.0146 0.0033 0.0236 0.0003 + -0.0144 0.0014 -0.0070 -0.0002 0.0106 + -0.0028 -0.0016 0.0030 -0.0031 0.0085 + 0.0040 + 71. (0.01593) BD*( 1) C 9- H 15 + ( 40.04%) 0.6328* C 9 s( 24.16%)p 3.14( 75.73%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4915 -0.0058 0.0027 -0.0002 + -0.4362 -0.0131 -0.0051 0.7092 0.0158 + 0.0096 -0.2520 -0.0071 -0.0004 0.0223 + 0.0010 -0.0103 -0.0023 0.0142 0.0005 + 0.0098 -0.0019 0.0076 -0.0020 0.0074 + -0.0014 -0.0036 0.0011 0.0006 0.0072 + 0.0014 + ( 59.96%) -0.7743* H 15 s( 99.89%)p 0.00( 0.11%) + -0.9994 0.0017 0.0001 0.0167 -0.0273 + 0.0087 + 72. (0.02881) BD*( 1) C 9- H 16 + ( 41.02%) 0.6405* C 9 s( 24.26%)p 3.12( 75.62%)d 0.00( 0.11%) + f 0.00( 0.01%) + 0.0000 -0.4922 -0.0181 -0.0011 -0.0001 + -0.0722 0.0033 -0.0003 -0.0786 -0.0079 + 0.0039 0.8630 0.0065 -0.0040 -0.0018 + -0.0022 0.0062 0.0019 0.0088 0.0025 + 0.0040 0.0022 -0.0301 0.0000 0.0081 + -0.0021 -0.0021 0.0005 0.0000 0.0065 + 0.0024 + ( 58.98%) -0.7680* H 16 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0050 0.0000 0.0040 0.0015 + -0.0316 + 73. (0.01067) BD*( 1) C 10- C 11 + ( 50.12%) 0.7080* C 10 s( 27.87%)p 2.58( 72.00%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5278 -0.0121 0.0015 -0.0001 + -0.4411 -0.0072 0.0080 0.6778 -0.0177 + 0.0015 -0.2562 -0.0011 0.0022 -0.0210 + -0.0018 0.0158 0.0036 -0.0125 0.0012 + -0.0046 0.0026 -0.0125 -0.0005 0.0100 + -0.0011 -0.0043 0.0009 0.0026 0.0095 + 0.0031 + ( 49.88%) -0.7062* C 11 s( 27.38%)p 2.65( 72.50%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5231 -0.0137 -0.0019 0.0001 + 0.4776 0.0139 0.0057 -0.6500 0.0052 + 0.0044 0.2723 0.0051 0.0031 -0.0171 + 0.0037 0.0084 -0.0005 -0.0141 0.0001 + -0.0136 -0.0029 -0.0148 -0.0021 -0.0077 + 0.0024 0.0071 -0.0040 -0.0043 -0.0074 + -0.0046 + 74. (0.01551) BD*( 1) C 10- H 17 + ( 39.43%) 0.6279* C 10 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4788 -0.0136 -0.0011 0.0001 + 0.0894 0.0073 -0.0061 0.1030 0.0016 + -0.0013 -0.8665 -0.0045 -0.0006 -0.0024 + 0.0004 0.0100 0.0024 0.0069 -0.0002 + 0.0012 0.0016 -0.0264 0.0022 -0.0091 + 0.0018 0.0029 -0.0008 0.0005 -0.0068 + -0.0029 + ( 60.57%) -0.7783* H 17 s( 99.91%)p 0.00( 0.09%) + -0.9995 0.0029 0.0001 -0.0019 -0.0035 + 0.0302 + 75. (0.00972) BD*( 1) C 10- H 18 + ( 39.31%) 0.6270* C 10 s( 22.90%)p 3.36( 76.99%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 -0.4785 -0.0058 0.0022 -0.0002 + -0.8535 -0.0123 -0.0058 -0.1221 -0.0007 + 0.0001 0.1619 0.0081 -0.0022 -0.0058 + -0.0005 0.0156 0.0031 0.0007 -0.0002 + -0.0222 0.0022 0.0106 -0.0013 -0.0076 + 0.0046 0.0025 -0.0010 -0.0004 -0.0077 + -0.0024 + ( 60.69%) -0.7791* H 18 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0011 0.0001 0.0305 0.0047 + -0.0041 + 76. (0.01805) BD*( 1) C 11- H 19 + ( 39.36%) 0.6274* C 11 s( 22.02%)p 3.54( 77.88%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4691 -0.0131 0.0000 0.0000 + -0.2537 -0.0012 -0.0025 -0.2218 -0.0048 + -0.0030 0.8156 -0.0074 0.0009 -0.0003 + 0.0027 0.0112 -0.0014 0.0075 -0.0030 + -0.0015 -0.0013 -0.0251 -0.0003 0.0039 + -0.0049 -0.0058 0.0038 0.0024 0.0054 + 0.0033 + ( 60.64%) -0.7787* H 19 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0032 0.0000 0.0085 0.0091 + -0.0288 + 77. (0.01273) BD*( 1) C 11- H 20 + ( 39.05%) 0.6249* C 11 s( 22.75%)p 3.39( 77.16%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4769 -0.0064 0.0002 0.0000 + -0.1423 -0.0025 -0.0044 -0.7014 0.0091 + -0.0024 -0.5092 0.0077 0.0003 -0.0032 + 0.0026 -0.0033 0.0003 -0.0239 0.0007 + 0.0116 -0.0032 -0.0028 -0.0019 0.0072 + -0.0042 -0.0034 0.0042 0.0003 0.0059 + 0.0035 + ( 60.95%) -0.7807* H 20 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0021 0.0001 0.0049 0.0251 + 0.0174 + 78. (0.00325) RY ( 1)Br 1 s( 0.00%)p 1.00( 31.75%)d 2.05( 65.18%) + f 0.10( 3.06%) + 0.0000 0.0000 0.0000 0.0000 0.0014 + 0.0001 0.0000 0.0000 -0.0001 0.0073 + -0.0010 0.0000 0.0000 -0.0001 0.0169 + -0.0029 0.0000 0.0000 -0.0022 0.5553 + -0.0937 0.0000 0.0282 0.0029 -0.0007 + 0.0000 0.7814 0.0576 -0.0242 0.0000 + 0.1885 0.0153 -0.0055 0.0000 0.0038 + -0.0003 -0.0001 0.0000 -0.0271 -0.0017 + 0.0010 -0.1156 -0.0088 -0.0044 0.1166 + 0.0595 -0.0005 0.0055 + 79. (0.00118) RY ( 2)Br 1 s( 0.02%)p99.99( 41.71%)d99.99( 53.52%) + f99.99( 4.75%) + 0.0000 0.0000 0.0000 -0.0003 0.0144 + 0.0003 0.0000 0.0000 -0.0021 -0.1357 + 0.0195 0.0000 0.0000 0.0002 0.6284 + -0.0550 0.0000 0.0000 0.0000 -0.0197 + 0.0018 0.0000 0.6541 -0.0610 -0.0278 + 0.0000 -0.0172 0.0018 0.0006 0.0000 + -0.0143 0.0049 0.0012 0.0000 -0.3176 + -0.0346 0.0165 0.0000 -0.0068 -0.0021 + -0.0014 0.0040 0.0129 -0.0549 -0.0016 + -0.0074 -0.1367 0.1599 + 80. (0.00022) RY ( 3)Br 1 s( 33.24%)p 0.49( 16.17%)d 1.37( 45.40%) + f 0.16( 5.19%) + 0.0000 0.0000 0.0000 0.0018 0.5764 + 0.0103 0.0000 0.0000 0.0014 -0.3250 + 0.2084 0.0000 0.0000 -0.0001 -0.1052 + 0.0399 0.0000 0.0000 -0.0001 -0.0008 + -0.0024 0.0000 0.0966 0.1273 0.0162 + 0.0000 0.0017 -0.0040 -0.0013 0.0000 + 0.0780 0.0396 0.0035 0.0000 0.1414 + -0.1944 0.0229 0.0000 0.5830 0.1494 + -0.0056 -0.0052 0.1185 0.0295 -0.0118 + 0.0192 0.1445 0.1246 + 81. (0.00017) RY ( 4)Br 1 s( 4.12%)p 4.23( 17.42%)d18.25( 75.19%) + f 0.79( 3.27%) + 0.0000 0.0000 0.0000 -0.0074 0.2026 + 0.0088 0.0000 0.0000 -0.0372 0.3888 + 0.0462 0.0000 0.0000 -0.0087 0.1040 + 0.0292 0.0000 0.0000 0.0026 0.0829 + -0.0289 0.0000 0.1005 -0.0132 0.0122 + 0.0000 0.0974 0.0350 0.0062 0.0000 + -0.6888 -0.4096 -0.0500 0.0000 0.2745 + -0.0374 0.0409 0.0000 0.0062 0.0844 + -0.0211 -0.0042 0.0037 0.0095 0.0795 + -0.1507 0.0472 0.0363 + 82. (0.00015) RY ( 5)Br 1 s( 6.43%)p 6.91( 44.44%)d 7.38( 47.42%) + f 0.27( 1.72%) + 0.0000 0.0000 0.0000 -0.0118 0.2529 + 0.0140 0.0000 0.0000 -0.0587 0.6341 + 0.0712 0.0000 0.0000 -0.0135 0.1690 + 0.0205 0.0000 0.0000 0.0001 -0.0658 + 0.0154 0.0000 0.1514 -0.0021 0.0302 + 0.0000 -0.0839 -0.0236 -0.0076 0.0000 + 0.4484 0.2656 0.0305 0.0000 0.3782 + 0.0046 0.0552 0.0000 -0.1300 0.0752 + -0.0384 0.0021 -0.0187 -0.0009 -0.0551 + 0.0985 0.0506 0.0390 + 83. (0.00003) RY ( 6)Br 1 s( 0.12%)p99.99( 20.80%)d99.99( 73.69%) + f44.67( 5.40%) + 84. (0.00002) RY ( 7)Br 1 s( 33.42%)p 0.11( 3.54%)d 1.81( 60.48%) + f 0.08( 2.55%) + 85. (0.00001) RY ( 8)Br 1 s( 1.20%)p31.73( 37.97%)d44.67( 53.46%) + f 6.17( 7.38%) + 86. (0.00001) RY ( 9)Br 1 s( 0.13%)p99.99( 30.26%)d99.99( 61.07%) + f67.43( 8.54%) + 87. (0.00001) RY (10)Br 1 s( 2.37%)p 3.34( 7.92%)d36.53( 86.76%) + f 1.24( 2.95%) + 88. (0.00000) RY (11)Br 1 s( 17.90%)p 1.83( 32.74%)d 1.52( 27.25%) + f 1.24( 22.11%) + 89. (0.00000) RY (12)Br 1 s( 6.72%)p 2.41( 16.21%)d 7.60( 51.06%) + f 3.87( 26.02%) + 90. (0.00000) RY (13)Br 1 s( 9.07%)p 5.23( 47.37%)d 1.95( 17.64%) + f 2.86( 25.92%) + 91. (0.00000) RY (14)Br 1 s( 6.32%)p 3.42( 21.66%)d 3.82( 24.18%) + f 7.56( 47.84%) + 92. (0.00000) RY (15)Br 1 s( 2.46%)p18.40( 45.28%)d13.41( 32.99%) + f 7.83( 19.27%) + 93. (0.00000) RY (16)Br 1 s( 30.11%)p 0.18( 5.45%)d 1.51( 45.49%) + f 0.63( 18.95%) + 94. (0.00000) RY (17)Br 1 s( 8.54%)p 2.31( 19.73%)d 6.17( 52.74%) + f 2.22( 18.99%) + 95. (0.00000) RY (18)Br 1 s( 0.00%)p 1.00( 12.72%)d 5.39( 68.56%) + f 1.47( 18.72%) + 96. (0.00000) RY (19)Br 1 s( 2.02%)p16.53( 33.42%)d29.53( 59.72%) + f 2.39( 4.84%) + 97. (0.00000) RY (20)Br 1 s( 13.40%)p 2.16( 28.93%)d 3.18( 42.63%) + f 1.12( 15.03%) + 98. (0.00000) RY (21)Br 1 s( 0.01%)p 1.00( 23.08%)d 0.95( 21.85%) + f 2.39( 55.06%) + 99. (0.00000) RY (22)Br 1 s( 2.18%)p 1.38( 3.00%)d32.09( 70.02%) + f11.36( 24.79%) + 100. (0.00000) RY (23)Br 1 s( 0.01%)p99.99( 2.26%)d99.99( 43.81%) + f99.99( 53.91%) + 101. (0.00000) RY (24)Br 1 s( 12.47%)p 0.40( 5.02%)d 3.77( 46.97%) + f 2.85( 35.54%) + 102. (0.00000) RY (25)Br 1 s( 1.71%)p 0.24( 0.41%)d54.53( 93.10%) + f 2.80( 4.78%) + 103. (0.00000) RY (26)Br 1 s( 0.00%)p 1.00( 0.05%)d99.99( 52.13%) + f99.99( 47.82%) + 104. (0.00000) RY (27)Br 1 s( 5.39%)p 0.96( 5.19%)d 6.64( 35.80%) + f 9.95( 53.62%) + 105. (0.00000) RY (28)Br 1 s( 0.00%)p 1.00( 0.13%)d99.99( 40.01%) + f99.99( 59.86%) + 106. (0.00000) RY (29)Br 1 s( 0.26%)p31.69( 8.14%)d99.99( 28.77%) + f99.99( 62.83%) + 107. (0.00000) RY (30)Br 1 s( 0.28%)p99.99( 37.62%)d81.17( 22.85%) + f99.99( 39.25%) + 108. (0.00513) RY ( 1) C 2 s( 3.11%)p29.43( 91.50%)d 1.68( 5.22%) + f 0.06( 0.17%) + 0.0000 0.0057 0.1437 -0.1016 0.0099 + -0.0122 0.9250 0.0713 -0.0226 -0.2305 + 0.0219 0.0016 -0.0027 -0.0028 0.0937 + 0.0654 -0.0057 0.0042 0.0028 -0.0012 + -0.0885 0.1672 0.0563 0.0106 0.0011 + -0.0117 -0.0129 0.0010 0.0003 0.0340 + -0.0157 + 109. (0.00464) RY ( 2) C 2 s( 0.16%)p99.99( 90.88%)d51.83( 8.53%) + f 2.56( 0.42%) + 0.0000 0.0017 0.0305 -0.0262 0.0048 + -0.0189 0.2361 0.0300 0.0313 0.9218 + -0.0099 -0.0014 -0.0332 0.0023 -0.2391 + 0.0945 0.0123 0.0042 0.0031 -0.0039 + 0.1138 0.0748 0.0205 0.0085 -0.0001 + -0.0129 0.0096 -0.0028 -0.0021 -0.0342 + 0.0526 + 110. (0.00249) RY ( 3) C 2 s( 0.00%)p 1.00( 40.17%)d 1.47( 59.07%) + f 0.02( 0.76%) + 0.0000 0.0000 0.0028 -0.0025 -0.0014 + -0.0001 0.0042 0.0027 0.0001 0.0241 + -0.0036 -0.0056 0.6322 -0.0367 -0.0304 + -0.0014 -0.7525 0.0293 -0.1464 0.0231 + -0.0028 -0.0012 0.0259 -0.0019 -0.0662 + -0.0042 -0.0032 0.0523 0.0212 -0.0013 + 0.0036 + 111. (0.00068) RY ( 4) C 2 s( 36.12%)p 0.23( 8.45%)d 1.44( 52.18%) + f 0.09( 3.25%) + 0.0000 0.0119 0.4971 -0.3369 -0.0211 + -0.0075 -0.0891 -0.0409 0.0088 -0.1567 + -0.1663 0.0073 -0.1191 -0.0915 -0.5254 + -0.0094 -0.1355 -0.0496 0.3651 0.2679 + 0.0383 -0.0237 0.1154 -0.0663 0.0065 + -0.0365 -0.0555 0.0283 -0.0414 -0.0498 + 0.1517 + 112. (0.00063) RY ( 5) C 2 s( 14.07%)p 0.65( 9.08%)d 5.35( 75.31%) + f 0.11( 1.54%) + 0.0000 0.0078 0.3090 -0.2122 -0.0101 + -0.0063 -0.0571 -0.0637 0.0027 -0.0788 + -0.0651 -0.0119 0.2086 0.1713 -0.2743 + 0.0075 0.2830 0.0873 -0.5932 -0.4744 + 0.0195 -0.0041 0.1122 -0.0110 0.0039 + -0.0418 -0.0437 -0.0589 0.0512 -0.0108 + 0.0745 + 113. (0.00051) RY ( 6) C 2 s( 26.79%)p 0.47( 12.65%)d 1.95( 52.29%) + f 0.31( 8.27%) + 0.0000 0.0096 0.3842 -0.3466 -0.0069 + -0.0097 -0.1694 -0.2031 -0.0133 0.2143 + 0.0995 0.0013 -0.0188 -0.0095 0.5249 + 0.0983 -0.0289 -0.0042 0.0262 0.0309 + -0.4628 0.0924 0.0994 -0.0521 0.0007 + -0.1371 0.0485 0.0004 0.0009 0.2256 + -0.1032 + 114. (0.00026) RY ( 7) C 2 s( 1.42%)p10.14( 14.36%)d42.85( 60.70%) + f16.61( 23.53%) + 0.0000 -0.0070 0.0933 -0.0723 0.0134 + 0.0124 0.0335 0.3039 0.0111 0.0176 + -0.2216 -0.0002 -0.0137 -0.0147 0.2103 + 0.4402 -0.0087 0.0120 -0.0458 0.0009 + -0.1140 -0.5802 -0.1221 0.0461 -0.0163 + 0.1184 0.1691 -0.0066 -0.0031 -0.3316 + 0.2871 + 115. (0.00024) RY ( 8) C 2 s( 4.99%)p 4.31( 21.47%)d10.49( 52.30%) + f 4.26( 21.24%) + 0.0000 -0.0092 0.1678 -0.1408 0.0423 + 0.0193 0.0495 0.3866 -0.0008 0.0849 + 0.2164 0.0010 -0.0489 -0.0780 -0.0621 + -0.5755 -0.0229 -0.0256 -0.0570 -0.0252 + -0.1272 -0.3715 -0.1513 0.0760 -0.0110 + 0.2848 0.0312 0.0415 0.0411 0.0878 + -0.3450 + 116. (0.00021) RY ( 9) C 2 s( 0.07%)p99.99( 67.86%)d99.99( 20.53%) + f99.99( 11.54%) + 0.0000 0.0012 -0.0160 0.0218 -0.0011 + -0.0021 -0.0096 -0.0686 0.0001 -0.0212 + -0.0377 0.0131 -0.4041 -0.7131 -0.0120 + 0.0497 -0.2287 -0.1082 -0.3126 -0.1913 + 0.0239 0.0512 0.0334 0.0039 0.0024 + -0.0474 0.0011 0.2826 0.1774 0.0054 + 0.0421 + 117. (0.00006) RY (10) C 2 s( 15.69%)p 0.30( 4.63%)d 4.02( 63.11%) + f 1.06( 16.56%) + 118. (0.00002) RY (11) C 2 s( 2.06%)p31.72( 65.28%)d 5.12( 10.53%) + f10.75( 22.13%) + 119. (0.00001) RY (12) C 2 s( 31.27%)p 0.26( 8.13%)d 1.79( 55.95%) + f 0.15( 4.65%) + 120. (0.00001) RY (13) C 2 s( 10.96%)p 2.48( 27.14%)d 4.56( 49.98%) + f 1.09( 11.92%) + 121. (0.00001) RY (14) C 2 s( 2.52%)p12.81( 32.34%)d20.16( 50.91%) + f 5.64( 14.23%) + 122. (0.00000) RY (15) C 2 s( 22.46%)p 0.21( 4.70%)d 1.59( 35.64%) + f 1.66( 37.20%) + 123. (0.00000) RY (16) C 2 s( 24.05%)p 0.21( 5.11%)d 1.54( 36.96%) + f 1.41( 33.88%) + 124. (0.00000) RY (17) C 2 s( 7.95%)p 3.37( 26.82%)d 4.41( 35.06%) + f 3.80( 30.17%) + 125. (0.00000) RY (18) C 2 s( 28.28%)p 0.03( 0.93%)d 2.23( 63.03%) + f 0.27( 7.76%) + 126. (0.00000) RY (19) C 2 s( 42.85%)p 0.03( 1.26%)d 0.89( 38.04%) + f 0.42( 17.86%) + 127. (0.00000) RY (20) C 2 s( 10.97%)p 1.00( 10.93%)d 1.70( 18.64%) + f 5.42( 59.46%) + 128. (0.00000) RY (21) C 2 s( 1.20%)p28.28( 33.99%)d24.06( 28.92%) + f29.86( 35.89%) + 129. (0.00000) RY (22) C 2 s( 0.90%)p19.16( 17.26%)d 8.11( 7.30%) + f82.72( 74.53%) + 130. (0.00000) RY (23) C 2 s( 11.72%)p 0.06( 0.74%)d 4.97( 58.20%) + f 2.50( 29.34%) + 131. (0.00000) RY (24) C 2 s( 0.57%)p 3.77( 2.16%)d 9.25( 5.28%) + f99.99( 91.99%) + 132. (0.00000) RY (25) C 2 s( 0.03%)p58.88( 1.50%)d99.99( 48.44%) + f99.99( 50.03%) + 133. (0.00000) RY (26) C 2 s( 0.03%)p37.84( 1.22%)d99.99( 7.32%) + f99.99( 91.43%) + 134. (0.00459) RY ( 1) C 3 s( 0.59%)p99.99( 90.93%)d14.14( 8.32%) + f 0.27( 0.16%) + 0.0000 0.0053 0.0614 -0.0457 0.0018 + 0.0070 -0.8788 0.0200 -0.0270 0.3686 + 0.0081 0.0008 0.0026 0.0000 0.0384 + 0.2712 -0.0008 -0.0076 -0.0049 -0.0035 + -0.0784 -0.0195 -0.0366 -0.0148 0.0005 + 0.0246 -0.0207 0.0024 0.0024 0.0132 + -0.0193 + 135. (0.00203) RY ( 2) C 3 s( 0.03%)p99.99( 93.11%)d99.99( 3.59%) + f99.99( 3.27%) + 0.0000 0.0103 0.0096 -0.0015 -0.0071 + 0.0290 0.3964 -0.0785 0.0152 0.8733 + -0.0626 -0.0012 -0.0057 -0.0081 -0.0008 + 0.1360 0.0042 -0.0025 0.0119 -0.0027 + 0.0486 -0.0935 0.0695 0.0361 0.0006 + -0.0011 -0.0231 -0.0027 -0.0042 -0.1142 + 0.1382 + 136. (0.00175) RY ( 3) C 3 s( 0.04%)p99.99( 87.05%)d99.99( 11.60%) + f30.53( 1.31%) + 0.0000 -0.0001 0.0205 0.0026 0.0011 + -0.0005 0.0061 0.0035 -0.0008 0.0006 + 0.0084 -0.0144 0.9117 -0.1976 0.0063 + -0.0021 -0.1743 -0.1451 0.2528 -0.0170 + -0.0161 -0.0011 -0.0098 0.0043 -0.0392 + -0.0061 -0.0071 -0.0126 0.1062 -0.0023 + 0.0012 + 137. (0.00072) RY ( 4) C 3 s( 76.39%)p 0.09( 6.97%)d 0.16( 12.36%) + f 0.06( 4.27%) + 0.0000 0.0015 0.8693 -0.0909 -0.0030 + 0.0223 0.1081 -0.2370 0.0082 -0.0229 + 0.0181 -0.0002 -0.0213 0.0034 0.1077 + 0.0843 -0.0034 -0.0015 -0.0123 0.0074 + -0.2888 0.1454 0.0123 -0.0030 -0.0042 + 0.0505 0.0575 -0.0005 0.0105 0.1617 + -0.1029 + 138. (0.00035) RY ( 5) C 3 s( 0.06%)p41.28( 2.66%)d99.99( 95.96%) + f20.39( 1.31%) + 0.0000 0.0013 0.0219 -0.0125 -0.0027 + -0.0002 0.0093 0.0744 -0.0006 -0.0027 + 0.0465 -0.0116 0.0852 0.1069 0.0554 + 0.0064 0.7637 -0.2923 0.1230 -0.5198 + 0.0114 -0.0031 0.0075 0.0476 0.0154 + 0.0045 -0.0077 -0.0846 -0.0736 0.0086 + -0.0138 + 139. (0.00032) RY ( 6) C 3 s( 2.86%)p17.86( 51.16%)d15.76( 45.16%) + f 0.29( 0.82%) + 0.0000 0.0115 0.1601 -0.0403 -0.0354 + -0.0059 0.0806 0.6265 -0.0040 -0.0619 + 0.3293 0.0012 -0.0146 0.0066 0.4661 + 0.2582 -0.0838 0.0368 -0.0037 0.0542 + 0.1735 -0.1933 0.2687 0.1291 0.0042 + -0.0123 -0.0810 0.0122 0.0057 0.0050 + 0.0355 + 140. (0.00016) RY ( 7) C 3 s( 1.52%)p 9.82( 14.88%)d51.51( 78.05%) + f 3.67( 5.55%) + 0.0000 0.0031 0.0950 -0.0323 -0.0713 + -0.0244 -0.0397 -0.1180 -0.0167 0.0206 + -0.3631 0.0014 -0.0125 -0.0013 0.3863 + -0.0355 -0.0254 -0.0392 0.0442 -0.0038 + 0.7016 0.3362 -0.1247 -0.0715 0.0045 + 0.0879 -0.0231 0.0141 0.0071 -0.0594 + -0.2085 + 141. (0.00013) RY ( 8) C 3 s( 0.00%)p 1.00( 10.71%)d 7.98( 85.40%) + f 0.36( 3.89%) + 0.0000 0.0004 0.0047 -0.0030 -0.0031 + -0.0012 0.0003 -0.0141 -0.0010 0.0042 + -0.0298 -0.0139 0.3227 -0.0404 0.0205 + 0.0128 0.2601 0.5635 -0.6807 -0.0182 + 0.0506 0.0255 0.0341 -0.0102 -0.0865 + 0.0129 -0.0151 -0.1602 -0.0718 -0.0020 + -0.0140 + 142. (0.00007) RY ( 9) C 3 s( 5.99%)p 5.17( 30.98%)d 6.69( 40.07%) + f 3.83( 22.96%) + 143. (0.00004) RY (10) C 3 s( 6.63%)p 2.57( 17.01%)d 4.54( 30.06%) + f 6.99( 46.30%) + 144. (0.00001) RY (11) C 3 s( 22.51%)p 0.80( 18.07%)d 1.83( 41.21%) + f 0.81( 18.21%) + 145. (0.00001) RY (12) C 3 s( 6.08%)p 0.91( 5.54%)d12.84( 78.10%) + f 1.69( 10.28%) + 146. (0.00000) RY (13) C 3 s( 11.91%)p 0.92( 10.95%)d 5.58( 66.42%) + f 0.90( 10.72%) + 147. (0.00000) RY (14) C 3 s( 33.08%)p 0.19( 6.32%)d 1.59( 52.50%) + f 0.25( 8.11%) + 148. (0.00000) RY (15) C 3 s( 17.02%)p 1.30( 22.10%)d 2.32( 39.40%) + f 1.26( 21.48%) + 149. (0.00000) RY (16) C 3 s( 3.72%)p15.50( 57.71%)d 7.28( 27.13%) + f 3.07( 11.43%) + 150. (0.00000) RY (17) C 3 s( 50.46%)p 0.03( 1.50%)d 0.16( 8.28%) + f 0.79( 39.77%) + 151. (0.00000) RY (18) C 3 s( 0.03%)p29.48( 0.80%)d99.99( 62.09%) + f99.99( 37.09%) + 152. (0.00000) RY (19) C 3 s( 0.50%)p78.47( 39.21%)d73.69( 36.82%) + f46.99( 23.48%) + 153. (0.00000) RY (20) C 3 s( 9.65%)p 0.34( 3.27%)d 7.53( 72.63%) + f 1.50( 14.45%) + 154. (0.00000) RY (21) C 3 s( 17.67%)p 0.62( 11.04%)d 0.61( 10.71%) + f 3.43( 60.58%) + 155. (0.00000) RY (22) C 3 s( 3.80%)p 0.39( 1.47%)d 5.00( 18.99%) + f19.95( 75.75%) + 156. (0.00000) RY (23) C 3 s( 12.54%)p 0.51( 6.39%)d 1.84( 23.12%) + f 4.62( 57.96%) + 157. (0.00000) RY (24) C 3 s( 16.41%)p 0.28( 4.55%)d 1.01( 16.66%) + f 3.80( 62.39%) + 158. (0.00000) RY (25) C 3 s( 0.20%)p11.51( 2.31%)d99.99( 34.41%) + f99.99( 63.09%) + 159. (0.00000) RY (26) C 3 s( 0.47%)p 7.96( 3.77%)d 1.17( 0.55%) + f99.99( 95.20%) + 160. (0.00453) RY ( 1) C 4 s( 0.37%)p99.99( 89.95%)d25.66( 9.44%) + f 0.65( 0.24%) + 0.0000 -0.0037 0.0333 0.0506 -0.0009 + 0.0036 -0.4183 0.0179 0.0237 -0.8500 + 0.0306 -0.0011 0.0162 -0.0024 0.0004 + 0.1608 -0.0055 -0.0031 -0.0042 -0.0117 + -0.0348 -0.2578 -0.0197 -0.0185 -0.0029 + 0.0077 0.0412 -0.0020 -0.0016 -0.0201 + -0.0144 + 161. (0.00180) RY ( 2) C 4 s( 4.82%)p19.18( 92.35%)d 0.22( 1.07%) + f 0.37( 1.76%) + 0.0000 -0.0021 0.2173 0.0307 0.0029 + 0.0295 0.8517 -0.0909 -0.0127 -0.4181 + 0.0522 -0.0025 0.1013 0.0319 -0.0428 + 0.0335 -0.0051 0.0256 0.0446 0.0111 + 0.0146 0.0433 0.0492 0.0214 -0.0043 + 0.0126 -0.0195 0.0098 -0.0027 0.0913 + -0.0930 + 162. (0.00102) RY ( 3) C 4 s( 0.01%)p 1.00( 74.75%)d 0.32( 23.72%) + f 0.02( 1.52%) + 0.0000 -0.0006 0.0094 0.0006 0.0000 + 0.0024 0.1013 -0.0133 -0.0006 -0.0577 + 0.0073 0.0130 -0.8159 -0.2605 -0.0176 + -0.0015 0.0097 -0.1886 -0.4269 -0.1302 + -0.0243 -0.0070 0.0321 0.0178 0.0347 + 0.0040 -0.0006 -0.0879 0.0766 -0.0043 + -0.0183 + 163. (0.00060) RY ( 4) C 4 s( 74.17%)p 0.08( 6.10%)d 0.24( 17.68%) + f 0.03( 2.05%) + 0.0000 0.0063 0.8501 -0.1377 -0.0062 + -0.0155 -0.2307 0.0704 -0.0058 0.0425 + 0.0125 0.0000 -0.0240 -0.0026 -0.1085 + 0.0464 -0.0341 -0.0044 -0.0009 -0.0051 + 0.2595 0.3008 0.0606 0.0123 0.0043 + -0.0497 -0.0154 -0.0087 0.0000 0.1159 + -0.0653 + 164. (0.00043) RY ( 5) C 4 s( 0.10%)p29.63( 2.98%)d99.99( 96.07%) + f 8.46( 0.85%) + 0.0000 0.0008 0.0317 -0.0004 -0.0006 + 0.0002 -0.0009 0.0296 -0.0008 0.0038 + 0.0072 0.0067 0.1692 -0.0128 0.0403 + 0.0216 0.8106 -0.5024 -0.1434 0.1687 + 0.0049 0.0010 0.0075 0.0033 -0.0105 + -0.0038 0.0043 0.0866 0.0214 0.0188 + -0.0070 + 165. (0.00027) RY ( 6) C 4 s( 2.00%)p 3.00( 6.00%)d37.01( 74.07%) + f 8.96( 17.94%) + 0.0000 0.0031 0.1395 -0.0223 -0.0074 + -0.0040 -0.0160 -0.2310 0.0021 -0.0736 + -0.0084 -0.0005 0.0111 0.0264 -0.2724 + -0.7661 0.0358 -0.0141 -0.0017 0.0009 + 0.0801 -0.2358 0.1107 0.0618 0.0002 + 0.0656 -0.0501 -0.0058 -0.0213 -0.2970 + 0.2896 + 166. (0.00007) RY ( 7) C 4 s( 2.99%)p 8.06( 24.11%)d21.90( 65.53%) + f 2.46( 7.37%) + 167. (0.00006) RY ( 8) C 4 s( 3.82%)p 9.88( 37.73%)d14.12( 53.91%) + f 1.19( 4.55%) + 168. (0.00004) RY ( 9) C 4 s( 0.84%)p44.08( 36.98%)d43.77( 36.72%) + f30.36( 25.47%) + 169. (0.00003) RY (10) C 4 s( 5.19%)p 4.92( 25.51%)d 8.34( 43.27%) + f 5.02( 26.03%) + 170. (0.00002) RY (11) C 4 s( 3.48%)p 0.41( 1.43%)d23.10( 80.33%) + f 4.24( 14.76%) + 171. (0.00001) RY (12) C 4 s( 29.69%)p 1.72( 51.12%)d 0.57( 17.06%) + f 0.07( 2.13%) + 172. (0.00001) RY (13) C 4 s( 20.34%)p 1.33( 27.10%)d 2.11( 42.84%) + f 0.48( 9.72%) + 173. (0.00001) RY (14) C 4 s( 34.52%)p 0.28( 9.78%)d 1.01( 34.89%) + f 0.60( 20.82%) + 174. (0.00000) RY (15) C 4 s( 9.20%)p 1.56( 14.32%)d 6.26( 57.61%) + f 2.05( 18.86%) + 175. (0.00000) RY (16) C 4 s( 6.61%)p 3.54( 23.37%)d 6.16( 40.74%) + f 4.43( 29.28%) + 176. (0.00000) RY (17) C 4 s( 15.86%)p 0.90( 14.28%)d 2.26( 35.77%) + f 2.15( 34.09%) + 177. (0.00000) RY (18) C 4 s( 3.63%)p 0.08( 0.30%)d15.86( 57.60%) + f10.59( 38.47%) + 178. (0.00000) RY (19) C 4 s( 52.53%)p 0.03( 1.62%)d 0.35( 18.21%) + f 0.53( 27.63%) + 179. (0.00000) RY (20) C 4 s( 0.13%)p46.62( 5.92%)d99.99( 73.09%) + f99.99( 20.86%) + 180. (0.00000) RY (21) C 4 s( 0.08%)p 3.28( 0.26%)d99.99( 20.35%) + f99.99( 79.31%) + 181. (0.00000) RY (22) C 4 s( 15.74%)p 0.05( 0.86%)d 1.45( 22.77%) + f 3.85( 60.62%) + 182. (0.00000) RY (23) C 4 s( 0.94%)p 3.29( 3.09%)d25.08( 23.53%) + f77.23( 72.44%) + 183. (0.00000) RY (24) C 4 s( 2.99%)p11.51( 34.47%)d 3.74( 11.20%) + f17.14( 51.33%) + 184. (0.00000) RY (25) C 4 s( 1.92%)p 5.79( 11.13%)d15.82( 30.41%) + f29.40( 56.53%) + 185. (0.00000) RY (26) C 4 s( 8.17%)p 0.60( 4.87%)d 1.44( 11.76%) + f 9.20( 75.20%) + 186. (0.00347) RY ( 1) C 5 s( 2.96%)p28.84( 85.32%)d 3.74( 11.08%) + f 0.22( 0.65%) + 0.0000 -0.0085 0.1630 0.0539 0.0052 + 0.0085 -0.8404 0.0641 0.0021 -0.3777 + -0.0005 0.0023 -0.0013 0.0017 0.0052 + 0.0480 0.0051 -0.0096 0.0095 0.0035 + 0.0300 0.3269 -0.0129 -0.0166 0.0000 + 0.0323 0.0384 -0.0033 0.0004 -0.0459 + 0.0430 + 187. (0.00281) RY ( 2) C 5 s( 8.66%)p 9.59( 83.04%)d 0.92( 7.94%) + f 0.04( 0.37%) + 0.0000 -0.0049 0.2939 0.0103 0.0052 + -0.0066 0.4083 -0.0010 -0.0046 -0.7718 + -0.0155 -0.0013 0.2598 -0.0126 0.1024 + -0.2064 0.0045 0.0996 0.0019 0.0152 + -0.0266 0.0416 0.0990 0.0625 -0.0135 + -0.0012 0.0073 0.0008 -0.0030 -0.0134 + 0.0569 + 188. (0.00221) RY ( 3) C 5 s( 0.37%)p99.99( 94.37%)d11.59( 4.34%) + f 2.43( 0.91%) + 0.0000 0.0037 0.0588 -0.0167 -0.0006 + 0.0016 -0.1084 0.0389 0.0044 0.2864 + -0.0167 -0.0131 0.9153 -0.1009 -0.0053 + 0.0605 -0.0351 0.1458 -0.1051 0.0339 + 0.0320 0.0236 0.0518 0.0289 -0.0861 + 0.0242 -0.0030 0.0077 0.0236 0.0200 + -0.0086 + 189. (0.00063) RY ( 4) C 5 s( 63.36%)p 0.39( 24.73%)d 0.16( 10.34%) + f 0.02( 1.57%) + 0.0000 0.0104 0.7858 -0.1255 -0.0151 + 0.0007 -0.0366 0.0933 0.0204 0.2793 + -0.3493 0.0008 -0.1746 0.0793 0.0573 + -0.0149 -0.0527 0.1478 0.0040 -0.0528 + -0.1412 -0.1138 0.1670 0.1081 0.0167 + 0.0207 -0.0053 0.0603 -0.0149 0.1032 + -0.0214 + 190. (0.00036) RY ( 5) C 5 s( 8.02%)p 0.59( 4.76%)d10.17( 81.57%) + f 0.70( 5.65%) + 0.0000 -0.0018 0.1953 0.2044 -0.0152 + 0.0005 -0.0483 -0.1891 -0.0012 0.0509 + 0.0500 -0.0077 0.0017 -0.0661 -0.4158 + -0.3833 0.0238 -0.3039 -0.4691 0.3476 + -0.1571 -0.1110 -0.1139 -0.1104 -0.0193 + -0.1532 0.0263 -0.0119 -0.0080 -0.1649 + 0.0674 + 191. (0.00034) RY ( 6) C 5 s( 3.38%)p 1.37( 4.64%)d25.55( 86.31%) + f 1.68( 5.67%) + 0.0000 -0.0023 0.0881 0.1608 -0.0130 + 0.0007 -0.0448 -0.1508 0.0003 0.0660 + 0.0069 0.0102 0.1044 -0.0791 -0.3151 + -0.3128 0.1123 0.0449 0.6656 -0.3652 + -0.1673 -0.0551 -0.1875 -0.0942 0.0190 + -0.1254 0.0282 -0.1347 0.0443 -0.1389 + 0.0203 + 192. (0.00026) RY ( 7) C 5 s( 1.69%)p15.01( 25.42%)d38.14( 64.60%) + f 4.90( 8.29%) + 0.0000 -0.0087 0.1034 -0.0781 0.0082 + -0.0014 -0.1588 -0.2032 -0.0018 -0.1590 + 0.4015 0.0025 0.0185 0.0278 -0.0411 + 0.4071 0.1316 0.1972 -0.0571 -0.0550 + -0.2021 -0.6110 -0.0424 -0.0102 0.0263 + -0.1487 -0.1384 0.0067 -0.1045 0.0505 + 0.1657 + 193. (0.00023) RY ( 8) C 5 s( 0.15%)p26.60( 3.99%)d99.99( 83.66%) + f81.44( 12.21%) + 0.0000 -0.0006 0.0183 0.0341 -0.0003 + 0.0012 -0.0290 0.0601 0.0009 -0.0423 + 0.1692 -0.0134 0.0259 0.0644 -0.0036 + -0.0029 -0.8171 -0.2687 0.0029 -0.2664 + -0.0813 -0.1318 0.0281 0.0305 -0.0934 + -0.0322 -0.0167 0.1568 0.2918 -0.0010 + 0.0481 + 194. (0.00020) RY ( 9) C 5 s( 3.37%)p 3.32( 11.21%)d20.78( 70.11%) + f 4.53( 15.30%) + 0.0000 -0.0117 0.1464 0.1091 0.0164 + -0.0057 -0.0216 0.2558 0.0095 -0.0211 + -0.0384 0.0027 0.1005 -0.1846 0.4086 + 0.0419 0.1794 -0.5929 0.0838 -0.0022 + 0.0319 -0.2121 -0.2758 -0.1403 0.0431 + -0.0921 -0.0682 -0.2369 0.0304 0.2704 + -0.0884 + 195. (0.00018) RY (10) C 5 s( 34.44%)p 0.54( 18.65%)d 1.23( 42.38%) + f 0.13( 4.53%) + 0.0000 -0.0070 0.1632 0.5637 0.0003 + -0.0064 0.0963 0.3535 -0.0037 0.0549 + 0.1382 -0.0008 -0.0526 0.1656 0.0366 + 0.0814 -0.0676 0.3577 -0.0999 -0.0447 + 0.3226 0.0095 -0.3137 -0.2623 0.0121 + -0.1211 0.0004 0.1055 -0.0558 -0.1271 + -0.0056 + 196. (0.00008) RY (11) C 5 s( 1.09%)p39.97( 43.71%)d21.16( 23.14%) + f29.32( 32.06%) + 197. (0.00005) RY (12) C 5 s( 3.65%)p 2.17( 7.92%)d 9.10( 33.18%) + f15.15( 55.25%) + 198. (0.00004) RY (13) C 5 s( 11.55%)p 3.31( 38.26%)d 4.17( 48.18%) + f 0.17( 2.01%) + 199. (0.00003) RY (14) C 5 s( 12.18%)p 2.35( 28.59%)d 3.82( 46.47%) + f 1.05( 12.77%) + 200. (0.00003) RY (15) C 5 s( 12.65%)p 0.87( 11.02%)d 3.64( 46.05%) + f 2.39( 30.28%) + 201. (0.00001) RY (16) C 5 s( 27.64%)p 0.66( 18.37%)d 1.61( 44.58%) + f 0.34( 9.42%) + 202. (0.00001) RY (17) C 5 s( 1.70%)p 5.26( 8.95%)d48.21( 82.05%) + f 4.29( 7.30%) + 203. (0.00000) RY (18) C 5 s( 0.40%)p22.31( 8.89%)d99.99( 48.83%) + f99.99( 41.88%) + 204. (0.00000) RY (19) C 5 s( 6.53%)p 0.79( 5.16%)d 2.78( 18.16%) + f10.75( 70.15%) + 205. (0.00000) RY (20) C 5 s( 0.02%)p99.99( 24.91%)d99.99( 33.25%) + f99.99( 41.82%) + 206. (0.00000) RY (21) C 5 s( 19.20%)p 0.49( 9.45%)d 1.97( 37.92%) + f 1.74( 33.42%) + 207. (0.00000) RY (22) C 5 s( 0.58%)p 7.53( 4.35%)d51.53( 29.75%) + f99.99( 65.32%) + 208. (0.00000) RY (23) C 5 s( 0.07%)p49.05( 3.44%)d99.99( 11.32%) + f99.99( 85.17%) + 209. (0.00000) RY (24) C 5 s( 28.17%)p 0.67( 18.95%)d 0.32( 9.14%) + f 1.55( 43.74%) + 210. (0.00000) RY (25) C 5 s( 1.60%)p 1.98( 3.15%)d 8.36( 13.35%) + f51.31( 81.90%) + 211. (0.00000) RY (26) C 5 s( 46.73%)p 0.19( 9.10%)d 0.26( 12.00%) + f 0.69( 32.17%) + 212. (0.00516) RY ( 1) C 6 s( 1.28%)p72.79( 93.22%)d 4.20( 5.38%) + f 0.10( 0.12%) + 0.0000 0.0255 0.0739 0.0813 -0.0093 + -0.0014 0.3306 0.0071 -0.0267 -0.8969 + 0.1299 0.0060 0.0121 -0.0233 -0.0454 + 0.1445 0.0675 0.0192 -0.0683 -0.0112 + -0.1422 0.0074 0.0156 0.0248 -0.0044 + 0.0274 -0.0090 0.0039 -0.0018 0.0034 + 0.0184 + 213. (0.00301) RY ( 2) C 6 s( 0.49%)p99.99( 81.92%)d34.92( 17.23%) + f 0.72( 0.36%) + 0.0000 0.0081 0.0165 0.0673 -0.0081 + 0.0125 -0.7864 -0.0805 -0.0089 -0.3417 + 0.0515 -0.0127 0.2612 0.0793 0.0703 + -0.0805 -0.2496 -0.0239 0.2770 -0.0117 + 0.0651 -0.1259 -0.0254 -0.0199 0.0213 + 0.0253 -0.0229 0.0025 0.0158 0.0410 + 0.0035 + 214. (0.00226) RY ( 3) C 6 s( 10.79%)p 2.76( 29.76%)d 5.47( 59.00%) + f 0.04( 0.45%) + 0.0000 0.0050 0.3283 -0.0057 -0.0045 + 0.0152 -0.3806 0.0119 -0.0144 -0.0867 + -0.0250 0.0195 -0.3303 -0.1859 0.0673 + -0.2211 0.4716 0.1109 -0.5323 -0.0436 + 0.0771 -0.0820 0.0597 0.0198 -0.0383 + 0.0196 -0.0346 0.0096 -0.0292 0.0138 + -0.0171 + 215. (0.00167) RY ( 4) C 6 s( 48.05%)p 0.27( 13.10%)d 0.77( 37.01%) + f 0.04( 1.85%) + 0.0000 0.0042 0.6876 0.0878 0.0044 + 0.0078 0.1063 0.2092 -0.0332 0.1124 + 0.1819 -0.0047 0.1529 0.0747 0.0775 + -0.3663 -0.1295 -0.0032 0.1796 0.0359 + -0.3721 0.1671 0.0812 0.0813 0.0116 + 0.0373 -0.0460 0.0050 0.0082 -0.1063 + 0.0585 + 216. (0.00096) RY ( 5) C 6 s( 1.87%)p37.10( 69.50%)d14.89( 27.88%) + f 0.40( 0.75%) + 0.0000 0.0020 0.1288 -0.0463 0.0001 + 0.0061 0.1046 -0.1107 -0.0006 0.0807 + -0.0169 -0.0020 0.7875 0.2116 0.0201 + 0.1031 0.1352 0.1454 -0.3937 -0.1077 + 0.1708 -0.1703 0.0537 0.0271 -0.0400 + 0.0191 -0.0211 -0.0244 0.0637 0.0116 + -0.0161 + 217. (0.00050) RY ( 6) C 6 s( 2.61%)p 0.64( 1.66%)d36.61( 95.43%) + f 0.12( 0.31%) + 0.0000 0.0003 0.1259 -0.1010 -0.0028 + 0.0017 0.0224 -0.0795 -0.0011 0.0262 + 0.0305 -0.0111 0.0861 -0.0249 0.0399 + 0.1249 0.7005 -0.1652 0.5884 -0.2417 + 0.0803 -0.0736 -0.0504 0.0073 -0.0321 + -0.0106 0.0108 0.0371 0.0181 0.0035 + -0.0089 + 218. (0.00042) RY ( 7) C 6 s( 25.82%)p 0.68( 17.47%)d 2.13( 55.13%) + f 0.06( 1.58%) + 0.0000 -0.0059 0.4833 -0.1563 -0.0152 + 0.0009 -0.0232 -0.2927 -0.0003 0.0763 + 0.2126 0.0025 -0.1855 -0.0546 0.2079 + 0.6221 -0.2445 -0.0300 -0.0229 0.0700 + 0.2203 0.0149 -0.0454 -0.0647 0.0095 + -0.0788 0.0522 -0.0136 -0.0612 -0.0384 + 0.0366 + 219. (0.00028) RY ( 8) C 6 s( 53.09%)p 0.33( 17.30%)d 0.39( 20.62%) + f 0.17( 8.98%) + 0.0000 -0.0052 -0.0607 0.7259 0.0152 + -0.0013 0.0193 -0.3765 0.0069 0.0777 + 0.1516 -0.0005 0.0306 -0.0295 0.0541 + -0.0538 0.1096 0.0655 -0.0329 -0.0255 + 0.0454 0.2602 -0.2188 -0.2545 0.0104 + -0.0349 -0.0470 0.0350 0.0336 -0.0703 + 0.2810 + 220. (0.00026) RY ( 9) C 6 s( 7.21%)p 2.36( 17.06%)d 9.56( 68.98%) + f 0.94( 6.75%) + 0.0000 0.0035 0.1181 0.2388 0.0340 + 0.0070 0.2081 -0.3158 -0.0092 0.0524 + -0.0233 0.0005 -0.1320 -0.0820 -0.0646 + -0.1951 -0.1450 0.0159 0.1094 0.0009 + -0.0003 -0.7828 0.0322 0.0227 -0.0056 + 0.1613 -0.0111 0.0083 -0.0791 0.0820 + -0.1681 + 221. (0.00009) RY (10) C 6 s( 0.58%)p71.82( 41.36%)d70.85( 40.80%) + f29.97( 17.26%) + 222. (0.00008) RY (11) C 6 s( 8.58%)p 2.17( 18.66%)d 7.00( 60.08%) + f 1.48( 12.67%) + 223. (0.00007) RY (12) C 6 s( 9.99%)p 4.53( 45.22%)d 3.28( 32.72%) + f 1.21( 12.07%) + 224. (0.00005) RY (13) C 6 s( 7.95%)p 3.95( 31.40%)d 4.31( 34.23%) + f 3.32( 26.42%) + 225. (0.00003) RY (14) C 6 s( 0.24%)p56.46( 13.68%)d99.99( 60.31%) + f99.99( 25.76%) + 226. (0.00001) RY (15) C 6 s( 4.10%)p 2.34( 9.62%)d11.95( 49.05%) + f 9.07( 37.23%) + 227. (0.00001) RY (16) C 6 s( 7.19%)p 1.58( 11.34%)d 4.83( 34.70%) + f 6.51( 46.78%) + 228. (0.00001) RY (17) C 6 s( 3.64%)p 1.89( 6.87%)d19.33( 70.28%) + f 5.29( 19.22%) + 229. (0.00000) RY (18) C 6 s( 1.74%)p 3.50( 6.07%)d30.56( 53.04%) + f22.56( 39.15%) + 230. (0.00000) RY (19) C 6 s( 18.58%)p 0.10( 1.93%)d 3.66( 68.07%) + f 0.61( 11.42%) + 231. (0.00000) RY (20) C 6 s( 4.71%)p 3.66( 17.23%)d 3.90( 18.40%) + f12.66( 59.66%) + 232. (0.00000) RY (21) C 6 s( 1.27%)p28.90( 36.63%)d 9.92( 12.58%) + f39.08( 49.53%) + 233. (0.00000) RY (22) C 6 s( 3.06%)p 0.55( 1.69%)d 3.88( 11.87%) + f27.25( 83.38%) + 234. (0.00000) RY (23) C 6 s( 27.07%)p 0.39( 10.45%)d 0.86( 23.27%) + f 1.45( 39.21%) + 235. (0.00000) RY (24) C 6 s( 0.58%)p 2.01( 1.16%)d46.14( 26.58%) + f99.99( 71.68%) + 236. (0.00000) RY (25) C 6 s( 3.49%)p 0.16( 0.55%)d 1.96( 6.83%) + f25.54( 89.13%) + 237. (0.00000) RY (26) C 6 s( 46.08%)p 0.12( 5.54%)d 0.22( 10.22%) + f 0.83( 38.15%) + 238. (0.00422) RY ( 1) C 7 s( 2.90%)p30.50( 88.60%)d 2.53( 7.36%) + f 0.39( 1.14%) + 0.0000 0.0049 0.1606 -0.0568 -0.0010 + -0.0096 -0.7314 0.0020 0.0220 -0.5893 + 0.0076 -0.0017 0.0569 -0.0039 -0.1203 + -0.1110 0.0015 -0.0034 -0.0016 -0.0102 + -0.0152 0.2024 -0.0692 -0.0267 -0.0033 + 0.0271 0.0110 -0.0009 -0.0007 -0.0666 + 0.0778 + 239. (0.00335) RY ( 2) C 7 s( 4.18%)p22.11( 92.31%)d 0.72( 3.01%) + f 0.12( 0.50%) + 0.0000 0.0084 0.2022 -0.0278 -0.0032 + 0.0260 0.6455 -0.0216 0.0069 -0.7076 + 0.0580 0.0004 -0.0343 0.0038 0.0026 + -0.1462 -0.0064 0.0067 -0.0053 0.0033 + 0.0184 0.0823 0.0344 0.0178 0.0012 + 0.0087 0.0152 -0.0019 0.0007 0.0435 + -0.0531 + 240. (0.00189) RY ( 3) C 7 s( 0.51%)p99.99( 95.68%)d 6.10( 3.11%) + f 1.38( 0.70%) + 0.0000 -0.0004 0.0692 -0.0176 0.0005 + -0.0027 -0.0643 0.0006 0.0014 0.0080 + -0.0149 0.0037 -0.9642 0.1506 0.0147 + 0.0139 -0.0635 0.1187 0.0574 0.0936 + 0.0077 0.0200 -0.0036 0.0017 0.0537 + 0.0064 -0.0028 -0.0607 0.0094 -0.0081 + 0.0161 + 241. (0.00085) RY ( 4) C 7 s( 72.42%)p 0.15( 11.01%)d 0.21( 15.38%) + f 0.02( 1.19%) + 0.0000 0.0017 0.8450 -0.1005 -0.0025 + -0.0048 0.0301 -0.0755 0.0038 0.3112 + -0.0492 0.0017 0.0596 -0.0257 -0.1778 + -0.0499 0.0096 -0.0082 -0.0346 0.0059 + 0.2534 0.2056 0.1049 0.0293 -0.0025 + 0.0295 0.0045 0.0072 -0.0175 0.0531 + 0.0883 + 242. (0.00040) RY ( 5) C 7 s( 0.03%)p74.32( 1.97%)d99.99( 94.29%) + f99.99( 3.72%) + 0.0000 0.0010 0.0099 0.0123 -0.0039 + 0.0054 0.0214 0.0121 -0.0025 0.0219 + 0.0186 -0.0113 -0.0252 0.1322 -0.1302 + -0.0450 0.4507 -0.1846 0.7159 -0.4147 + -0.0159 0.0132 -0.0381 -0.0176 -0.0311 + 0.0022 0.0035 -0.1372 0.1284 -0.0075 + -0.0286 + 243. (0.00035) RY ( 6) C 7 s( 1.00%)p50.30( 50.34%)d48.22( 48.26%) + f 0.41( 0.41%) + 0.0000 -0.0092 0.0856 0.0467 0.0203 + 0.0291 0.0414 -0.6891 -0.0050 0.0227 + -0.1586 -0.0008 0.0019 -0.0157 -0.2285 + 0.1111 -0.0238 0.0314 -0.0121 0.0127 + -0.6270 0.0051 -0.1329 -0.0728 0.0023 + 0.0300 -0.0465 0.0035 0.0075 0.0300 + 0.0063 + 244. (0.00028) RY ( 7) C 7 s( 1.27%)p15.46( 19.63%)d61.68( 78.30%) + f 0.63( 0.80%) + 0.0000 -0.0035 0.0713 0.0831 0.0263 + -0.0331 -0.0757 -0.4212 0.0114 -0.0804 + -0.0643 0.0043 -0.0359 -0.0043 0.7105 + 0.2315 0.2374 -0.2949 -0.0887 -0.0518 + 0.2597 0.0406 -0.0365 -0.0186 0.0229 + 0.0087 -0.0218 -0.0121 -0.0579 0.0571 + -0.0119 + 245. (0.00024) RY ( 8) C 7 s( 0.22%)p29.79( 6.41%)d99.99( 90.51%) + f13.30( 2.86%) + 0.0000 -0.0009 0.0097 0.0454 -0.0002 + -0.0162 -0.0256 -0.2051 0.0030 -0.0221 + 0.0295 -0.0134 0.1355 -0.0356 0.2315 + 0.1107 -0.4258 0.6355 0.4549 -0.0072 + 0.2060 0.0532 -0.0301 -0.0296 -0.0581 + -0.0130 0.0043 -0.0411 0.1426 0.0216 + -0.0507 + 246. (0.00013) RY ( 9) C 7 s( 5.88%)p 7.10( 41.72%)d 7.66( 45.00%) + f 1.26( 7.41%) + 0.0000 0.0052 0.2334 0.0421 0.0500 + -0.0012 -0.0377 0.3794 0.0094 -0.0445 + -0.5163 -0.0030 0.0370 -0.0424 0.3823 + -0.0488 -0.0105 0.0924 0.1056 -0.0259 + -0.4395 -0.1927 0.2001 0.1033 -0.0012 + -0.0717 -0.1425 -0.0418 -0.0033 0.1284 + 0.1743 + 247. (0.00006) RY (10) C 7 s( 20.30%)p 0.78( 15.88%)d 0.46( 9.40%) + f 2.68( 54.43%) + 248. (0.00003) RY (11) C 7 s( 2.17%)p10.24( 22.21%)d 9.35( 20.28%) + f25.50( 55.33%) + 249. (0.00002) RY (12) C 7 s( 3.18%)p 3.91( 12.44%)d 7.57( 24.08%) + f18.96( 60.30%) + 250. (0.00002) RY (13) C 7 s( 8.18%)p 1.80( 14.73%)d 3.35( 27.44%) + f 6.07( 49.65%) + 251. (0.00001) RY (14) C 7 s( 56.89%)p 0.13( 7.26%)d 0.25( 14.41%) + f 0.38( 21.43%) + 252. (0.00001) RY (15) C 7 s( 2.92%)p 1.96( 5.73%)d27.48( 80.31%) + f 3.78( 11.05%) + 253. (0.00000) RY (16) C 7 s( 10.82%)p 0.56( 6.08%)d 4.87( 52.74%) + f 2.81( 30.36%) + 254. (0.00000) RY (17) C 7 s( 3.72%)p 6.85( 25.51%)d14.45( 53.82%) + f 4.55( 16.95%) + 255. (0.00000) RY (18) C 7 s( 10.24%)p 1.15( 11.80%)d 6.50( 66.59%) + f 1.11( 11.37%) + 256. (0.00000) RY (19) C 7 s( 0.03%)p91.15( 2.35%)d99.99( 69.17%) + f99.99( 28.45%) + 257. (0.00000) RY (20) C 7 s( 19.60%)p 1.97( 38.63%)d 0.61( 11.97%) + f 1.52( 29.80%) + 258. (0.00000) RY (21) C 7 s( 19.84%)p 0.21( 4.22%)d 3.54( 70.21%) + f 0.29( 5.73%) + 259. (0.00000) RY (22) C 7 s( 6.83%)p 0.65( 4.46%)d 3.22( 22.01%) + f 9.77( 66.70%) + 260. (0.00000) RY (23) C 7 s( 0.14%)p 3.91( 0.54%)d99.99( 20.01%) + f99.99( 79.31%) + 261. (0.00000) RY (24) C 7 s( 24.76%)p 0.10( 2.44%)d 0.36( 8.80%) + f 2.59( 64.00%) + 262. (0.00000) RY (25) C 7 s( 0.93%)p 3.87( 3.60%)d26.69( 24.85%) + f75.84( 70.61%) + 263. (0.00000) RY (26) C 7 s( 21.23%)p 0.70( 14.93%)d 1.80( 38.23%) + f 1.21( 25.61%) + 264. (0.00375) RY ( 1) O 8 s( 0.02%)p99.99( 98.95%)d41.73( 0.99%) + f 1.58( 0.04%) + 0.0000 0.0008 -0.0067 0.0138 0.0007 + 0.0030 -0.2770 0.0149 0.0022 -0.2815 + -0.0011 0.0071 -0.9126 -0.0207 0.0266 + 0.0233 -0.0258 0.0256 0.0402 0.0496 + -0.0215 -0.0229 -0.0433 -0.0187 -0.0100 + -0.0108 -0.0101 0.0034 0.0041 -0.0052 + -0.0005 + 265. (0.00264) RY ( 2) O 8 s( 7.53%)p11.67( 87.86%)d 0.60( 4.55%) + f 0.01( 0.06%) + 0.0000 0.0052 0.2744 0.0037 -0.0004 + 0.0104 -0.3930 0.0564 0.0098 -0.7696 + -0.0383 -0.0041 0.3564 0.0048 0.0591 + 0.0851 0.0487 0.0045 -0.0036 -0.0443 + -0.0641 -0.1379 0.0836 0.0180 0.0032 + 0.0025 -0.0019 0.0086 0.0008 -0.0157 + -0.0158 + 266. (0.00042) RY ( 3) O 8 s( 16.75%)p 3.78( 63.33%)d 1.13( 18.94%) + f 0.06( 0.99%) + 0.0000 0.0038 0.3999 0.0867 -0.0003 + 0.0006 0.7301 -0.1053 0.0038 -0.2682 + -0.0080 -0.0043 -0.1302 -0.0127 0.3026 + 0.2042 -0.1684 -0.0361 0.0681 -0.0165 + 0.1127 0.0292 0.0826 0.0347 0.0200 + -0.0193 -0.0023 -0.0340 -0.0321 -0.0257 + 0.0790 + 267. (0.00031) RY ( 4) O 8 s( 62.49%)p 0.43( 26.70%)d 0.14( 9.03%) + f 0.03( 1.79%) + 0.0000 0.0003 0.7751 0.1550 0.0029 + -0.0092 -0.2881 0.0008 0.0072 0.4150 + -0.0985 0.0015 -0.0426 0.0063 -0.0707 + -0.0887 -0.1630 -0.0418 -0.0094 0.0601 + 0.0530 -0.1953 0.0506 0.0435 0.0276 + -0.0276 0.0101 -0.0470 -0.0221 0.1130 + -0.0278 + 268. (0.00013) RY ( 5) O 8 s( 3.60%)p 0.51( 1.82%)d25.17( 90.67%) + f 1.08( 3.90%) + 0.0000 -0.0038 0.1658 0.0921 0.0039 + 0.0010 0.0649 -0.0171 -0.0130 0.0176 + -0.0495 0.0115 -0.0298 -0.0988 0.0683 + 0.0218 0.4249 0.6174 -0.4572 -0.1851 + -0.0012 0.0687 -0.2947 -0.0710 0.0502 + -0.1221 -0.0263 0.0719 0.1150 0.0464 + 0.0186 + 269. (0.00008) RY ( 6) O 8 s( 1.35%)p 4.78( 6.44%)d67.68( 91.10%) + f 0.83( 1.12%) + 270. (0.00006) RY ( 7) O 8 s( 2.68%)p 2.27( 6.09%)d33.65( 90.04%) + f 0.45( 1.20%) + 271. (0.00006) RY ( 8) O 8 s( 1.26%)p 5.12( 6.44%)d71.72( 90.17%) + f 1.70( 2.13%) + 272. (0.00002) RY ( 9) O 8 s( 17.59%)p 1.40( 24.67%)d 3.00( 52.80%) + f 0.28( 4.94%) + 273. (0.00001) RY (10) O 8 s( 27.76%)p 1.25( 34.79%)d 1.02( 28.29%) + f 0.33( 9.16%) + 274. (0.00001) RY (11) O 8 s( 23.62%)p 1.29( 30.36%)d 1.78( 41.93%) + f 0.17( 4.09%) + 275. (0.00001) RY (12) O 8 s( 3.56%)p23.48( 83.52%)d 2.11( 7.50%) + f 1.52( 5.42%) + 276. (0.00000) RY (13) O 8 s( 3.94%)p 2.75( 10.82%)d18.53( 72.93%) + f 3.13( 12.32%) + 277. (0.00000) RY (14) O 8 s( 6.98%)p 1.14( 7.94%)d11.16( 77.84%) + f 1.04( 7.25%) + 278. (0.00000) RY (15) O 8 s( 2.82%)p 8.05( 22.70%)d 8.87( 24.99%) + f17.56( 49.49%) + 279. (0.00000) RY (16) O 8 s( 4.41%)p 0.10( 0.43%)d13.97( 61.67%) + f 7.59( 33.49%) + 280. (0.00000) RY (17) O 8 s( 42.38%)p 0.03( 1.44%)d 0.99( 41.90%) + f 0.34( 14.28%) + 281. (0.00000) RY (18) O 8 s( 4.06%)p 1.09( 4.42%)d 5.39( 21.89%) + f17.16( 69.64%) + 282. (0.00000) RY (19) O 8 s( 25.73%)p 0.06( 1.56%)d 1.39( 35.86%) + f 1.43( 36.85%) + 283. (0.00000) RY (20) O 8 s( 4.61%)p 0.22( 1.03%)d 4.83( 22.24%) + f15.66( 72.13%) + 284. (0.00000) RY (21) O 8 s( 4.98%)p 3.28( 16.34%)d 4.59( 22.82%) + f11.22( 55.86%) + 285. (0.00000) RY (22) O 8 s( 16.59%)p 0.23( 3.86%)d 0.96( 15.98%) + f 3.83( 63.57%) + 286. (0.00000) RY (23) O 8 s( 0.26%)p 1.09( 0.28%)d26.16( 6.72%) + f99.99( 92.74%) + 287. (0.00000) RY (24) O 8 s( 0.90%)p 2.30( 2.07%)d19.48( 17.57%) + f88.09( 79.46%) + 288. (0.00000) RY (25) O 8 s( 1.87%)p26.02( 48.56%)d12.16( 22.69%) + f14.40( 26.88%) + 289. (0.00000) RY (26) O 8 s( 12.40%)p 0.67( 8.36%)d 2.26( 28.05%) + f 4.13( 51.20%) + 290. (0.00315) RY ( 1) C 9 s( 8.51%)p 8.86( 75.33%)d 1.88( 15.96%) + f 0.02( 0.20%) + 0.0000 0.0201 0.2866 0.0489 -0.0124 + -0.0545 -0.7065 0.0926 -0.0211 -0.4475 + 0.1664 0.0118 0.1177 -0.0132 0.2955 + 0.0896 0.0972 0.0344 -0.1207 -0.1323 + -0.1350 -0.0026 0.0525 0.0222 0.0316 + -0.0075 0.0095 -0.0008 0.0078 0.0090 + -0.0270 + 291. (0.00203) RY ( 2) C 9 s( 6.05%)p12.27( 74.30%)d 3.18( 19.25%) + f 0.07( 0.40%) + 0.0000 -0.0023 0.2429 0.0388 0.0022 + 0.0174 -0.2835 -0.0797 -0.0236 0.7291 + 0.2051 0.0204 -0.2682 -0.0971 0.2882 + -0.1122 -0.2072 -0.0660 -0.0200 -0.0107 + 0.0477 -0.0248 0.1871 -0.1059 0.0030 + -0.0343 0.0084 0.0018 -0.0059 -0.0448 + -0.0258 + 292. (0.00161) RY ( 3) C 9 s( 8.30%)p 2.12( 17.59%)d 8.75( 72.65%) + f 0.18( 1.47%) + 0.0000 0.0056 0.2874 -0.0196 -0.0007 + -0.0099 0.1930 0.0495 0.0107 -0.2577 + -0.0212 0.0203 -0.0073 -0.2619 -0.1287 + 0.1577 -0.7431 -0.0217 -0.0719 0.0844 + -0.1932 -0.0807 0.2383 -0.1397 -0.0062 + -0.0683 -0.0222 0.0724 0.0418 -0.0089 + 0.0490 + 293. (0.00065) RY ( 4) C 9 s( 1.45%)p35.47( 51.57%)d31.33( 45.56%) + f 0.97( 1.41%) + 0.0000 -0.0037 0.1192 0.0051 0.0170 + -0.0166 0.0531 -0.2329 -0.0032 -0.1248 + -0.1424 0.0124 -0.6459 0.0723 -0.1698 + 0.3389 0.2962 0.0880 0.0622 -0.2843 + -0.1104 -0.0580 0.2815 -0.1922 0.0375 + 0.0163 -0.0356 0.0305 0.0091 -0.0940 + -0.0361 + 294. (0.00027) RY ( 5) C 9 s( 18.27%)p 2.41( 44.06%)d 1.95( 35.64%) + f 0.11( 2.04%) + 0.0000 -0.0020 0.3992 -0.1522 -0.0091 + -0.0128 0.0936 -0.0084 0.0137 0.2903 + -0.2082 0.0137 0.5481 0.0561 -0.2135 + 0.1873 0.2291 -0.0426 -0.2437 -0.2869 + -0.0335 -0.2179 0.1757 -0.0142 0.1272 + -0.0299 -0.0375 0.0098 0.0345 0.0241 + 0.0052 + 295. (0.00021) RY ( 6) C 9 s( 2.28%)p 7.10( 16.18%)d34.11( 77.75%) + f 1.66( 3.79%) + 0.0000 0.0007 0.1493 0.0211 -0.0066 + 0.0093 -0.0971 0.3248 0.0022 -0.0842 + 0.0713 -0.0051 -0.1619 -0.0914 -0.2293 + -0.0941 0.0695 -0.2189 0.2113 0.0651 + 0.3786 -0.6521 -0.1681 -0.1324 -0.0182 + -0.1039 -0.0524 -0.0970 -0.0908 0.0684 + 0.0414 + 296. (0.00011) RY ( 7) C 9 s( 21.84%)p 0.61( 13.41%)d 1.91( 41.74%) + f 1.05( 23.01%) + 0.0000 -0.0106 0.4434 0.1292 0.0703 + -0.0150 -0.1036 -0.0132 -0.0032 0.0774 + -0.0358 -0.0048 0.0214 0.3394 -0.3070 + -0.0617 -0.0186 0.2350 0.2912 0.2573 + -0.1517 0.1335 -0.2665 -0.0309 -0.2517 + 0.0591 0.0624 -0.1018 0.2976 -0.2419 + 0.0442 + 297. (0.00006) RY ( 8) C 9 s( 15.68%)p 2.31( 36.27%)d 2.84( 44.59%) + f 0.22( 3.46%) + 298. (0.00004) RY ( 9) C 9 s( 3.67%)p15.41( 56.56%)d 7.15( 26.23%) + f 3.69( 13.55%) + 299. (0.00002) RY (10) C 9 s( 4.45%)p 2.48( 11.06%)d15.10( 67.24%) + f 3.87( 17.24%) + 300. (0.00002) RY (11) C 9 s( 0.47%)p84.28( 39.52%)d99.99( 50.36%) + f20.59( 9.65%) + 301. (0.00001) RY (12) C 9 s( 2.00%)p10.54( 21.11%)d32.20( 64.47%) + f 6.20( 12.42%) + 302. (0.00001) RY (13) C 9 s( 0.64%)p36.50( 23.43%)d94.95( 60.93%) + f23.37( 15.00%) + 303. (0.00000) RY (14) C 9 s( 67.80%)p 0.06( 4.28%)d 0.10( 6.95%) + f 0.31( 20.97%) + 304. (0.00000) RY (15) C 9 s( 9.81%)p 1.90( 18.68%)d 3.69( 36.21%) + f 3.60( 35.30%) + 305. (0.00000) RY (16) C 9 s( 6.06%)p 0.93( 5.64%)d 9.78( 59.30%) + f 4.78( 28.99%) + 306. (0.00000) RY (17) C 9 s( 8.77%)p 1.46( 12.82%)d 2.75( 24.10%) + f 6.19( 54.31%) + 307. (0.00000) RY (18) C 9 s( 23.97%)p 0.07( 1.65%)d 0.62( 14.76%) + f 2.49( 59.62%) + 308. (0.00000) RY (19) C 9 s( 6.88%)p 5.31( 36.53%)d 7.18( 49.36%) + f 1.05( 7.23%) + 309. (0.00000) RY (20) C 9 s( 20.88%)p 0.08( 1.64%)d 0.85( 17.82%) + f 2.86( 59.66%) + 310. (0.00000) RY (21) C 9 s( 15.54%)p 0.09( 1.39%)d 1.87( 29.04%) + f 3.48( 54.03%) + 311. (0.00000) RY (22) C 9 s( 24.84%)p 0.55( 13.73%)d 0.81( 20.02%) + f 1.67( 41.41%) + 312. (0.00000) RY (23) C 9 s( 4.29%)p 1.80( 7.70%)d11.36( 48.68%) + f 9.18( 39.34%) + 313. (0.00000) RY (24) C 9 s( 10.42%)p 0.17( 1.76%)d 1.17( 12.24%) + f 7.25( 75.57%) + 314. (0.00000) RY (25) C 9 s( 6.38%)p 0.33( 2.11%)d 7.70( 49.12%) + f 6.65( 42.39%) + 315. (0.00000) RY (26) C 9 s( 0.73%)p16.71( 12.16%)d13.22( 9.63%) + f99.99( 77.48%) + 316. (0.00162) RY ( 1) C 10 s( 9.67%)p 7.89( 76.31%)d 1.34( 12.94%) + f 0.11( 1.08%) + 0.0000 -0.0012 0.3106 0.0145 -0.0028 + 0.0152 -0.8027 -0.1212 0.0046 -0.1257 + 0.0145 -0.0194 0.2953 0.0123 0.0152 + -0.0090 -0.0940 -0.0656 -0.0280 0.0260 + -0.1637 0.1067 0.2576 -0.0997 -0.0703 + -0.0042 -0.0133 -0.0121 -0.0113 0.0568 + 0.0470 + 317. (0.00093) RY ( 2) C 10 s( 2.81%)p21.94( 61.55%)d12.47( 34.97%) + f 0.24( 0.68%) + 0.0000 0.0042 0.1653 0.0258 0.0060 + -0.0094 0.3660 0.0248 0.0018 0.1060 + 0.0620 -0.0146 0.6797 0.0591 -0.0124 + 0.0811 -0.1508 -0.3060 -0.0920 0.0426 + 0.0322 -0.3585 0.1225 -0.2679 -0.0245 + 0.0518 -0.0020 0.0405 -0.0106 0.0368 + 0.0190 + 318. (0.00053) RY ( 3) C 10 s( 2.24%)p33.19( 74.40%)d 9.11( 20.41%) + f 1.32( 2.95%) + 0.0000 0.0039 0.1492 -0.0009 -0.0115 + -0.0169 -0.1408 0.0664 0.0256 0.8278 + -0.0491 -0.0054 -0.1651 -0.0620 0.3464 + -0.0028 -0.1485 -0.1085 -0.0047 -0.0419 + 0.2060 -0.0068 0.0668 0.0388 -0.0850 + 0.0449 0.0136 -0.0356 0.0295 -0.0142 + -0.1333 + 319. (0.00038) RY ( 4) C 10 s( 12.53%)p 3.22( 40.30%)d 3.53( 44.17%) + f 0.24( 3.00%) + 0.0000 0.0024 0.3537 -0.0002 -0.0134 + -0.0224 0.0378 0.1325 -0.0139 -0.3862 + 0.2637 -0.0183 -0.4050 -0.0155 0.1027 + -0.2208 -0.2906 -0.1907 -0.1443 -0.2419 + 0.3170 -0.2441 0.1279 -0.0769 -0.0976 + 0.0662 0.0368 0.0432 0.0599 -0.0038 + -0.0963 + 320. (0.00025) RY ( 5) C 10 s( 5.74%)p 3.89( 22.33%)d10.44( 59.95%) + f 2.09( 11.98%) + 0.0000 0.0020 0.2337 -0.0474 0.0238 + -0.0025 0.1382 -0.2628 0.0118 0.1049 + -0.1216 -0.0079 -0.3295 -0.0250 -0.2629 + 0.1929 -0.2313 -0.1678 0.4135 0.0452 + -0.3600 -0.1897 0.2566 0.0837 0.0582 + -0.1115 -0.0503 0.1951 -0.0158 -0.0023 + 0.2512 + 321. (0.00019) RY ( 6) C 10 s( 1.21%)p 5.60( 6.76%)d72.73( 87.68%) + f 3.61( 4.35%) + 0.0000 -0.0013 0.0160 0.1086 -0.0023 + 0.0131 0.0234 -0.0436 0.0141 0.1171 + 0.1685 0.0043 0.1461 0.0362 0.0609 + -0.4734 0.2496 0.2624 0.2885 -0.5232 + -0.2771 -0.2624 0.1005 0.0717 0.0323 + -0.1140 0.0220 -0.0535 0.1067 0.0688 + -0.1002 + 322. (0.00010) RY ( 7) C 10 s( 14.70%)p 2.77( 40.68%)d 1.38( 20.23%) + f 1.66( 24.40%) + 0.0000 -0.0079 0.2333 0.3024 0.0324 + 0.0010 -0.0271 -0.2085 -0.0042 0.0357 + 0.2537 0.0080 -0.0021 -0.5448 -0.0195 + 0.1765 0.2047 -0.0300 -0.0634 -0.0128 + 0.0591 -0.0235 -0.3459 -0.0079 0.2252 + 0.0242 -0.1693 0.1794 0.1417 0.3334 + 0.0247 + 323. (0.00008) RY ( 8) C 10 s( 5.35%)p 1.00( 5.36%)d14.32( 76.65%) + f 2.36( 12.64%) + 324. (0.00004) RY ( 9) C 10 s( 2.61%)p19.79( 51.58%)d 9.76( 25.46%) + f 7.81( 20.36%) + 325. (0.00003) RY (10) C 10 s( 13.20%)p 0.22( 2.85%)d 5.74( 75.72%) + f 0.62( 8.23%) + 326. (0.00003) RY (11) C 10 s( 9.80%)p 4.87( 47.69%)d 4.08( 40.04%) + f 0.25( 2.47%) + 327. (0.00001) RY (12) C 10 s( 32.12%)p 0.77( 24.63%)d 1.24( 39.90%) + f 0.10( 3.35%) + 328. (0.00001) RY (13) C 10 s( 8.36%)p 3.33( 27.87%)d 5.69( 47.58%) + f 1.94( 16.19%) + 329. (0.00000) RY (14) C 10 s( 2.22%)p 4.82( 10.72%)d19.67( 43.76%) + f19.46( 43.30%) + 330. (0.00000) RY (15) C 10 s( 9.57%)p 1.32( 12.67%)d 5.01( 47.96%) + f 3.11( 29.80%) + 331. (0.00000) RY (16) C 10 s( 40.58%)p 0.33( 13.55%)d 0.73( 29.61%) + f 0.40( 16.25%) + 332. (0.00000) RY (17) C 10 s( 0.62%)p37.99( 23.43%)d29.51( 18.20%) + f93.61( 57.75%) + 333. (0.00000) RY (18) C 10 s( 11.49%)p 0.60( 6.85%)d 1.71( 19.61%) + f 5.40( 62.06%) + 334. (0.00000) RY (19) C 10 s( 48.62%)p 0.05( 2.20%)d 0.32( 15.43%) + f 0.69( 33.75%) + 335. (0.00000) RY (20) C 10 s( 2.52%)p 7.42( 18.70%)d17.41( 43.88%) + f13.85( 34.90%) + 336. (0.00000) RY (21) C 10 s( 14.07%)p 0.10( 1.40%)d 1.29( 18.10%) + f 4.72( 66.43%) + 337. (0.00000) RY (22) C 10 s( 5.63%)p 1.75( 9.87%)d 6.07( 34.15%) + f 8.95( 50.35%) + 338. (0.00000) RY (23) C 10 s( 5.34%)p 0.36( 1.91%)d 7.77( 41.47%) + f 9.61( 51.28%) + 339. (0.00000) RY (24) C 10 s( 9.66%)p 1.18( 11.39%)d 4.31( 41.63%) + f 3.86( 37.32%) + 340. (0.00000) RY (25) C 10 s( 23.27%)p 0.11( 2.46%)d 1.45( 33.73%) + f 1.74( 40.53%) + 341. (0.00000) RY (26) C 10 s( 6.12%)p 0.49( 2.98%)d 4.31( 26.37%) + f10.54( 64.54%) + 342. (0.00267) RY ( 1) C 11 s( 1.20%)p74.07( 88.54%)d 8.24( 9.85%) + f 0.34( 0.41%) + 0.0000 0.0051 0.1084 -0.0130 0.0025 + -0.0090 0.2191 0.0280 -0.0146 -0.8951 + 0.0084 -0.0091 -0.1854 0.0233 -0.0226 + -0.1979 0.0100 0.0626 0.0617 -0.0518 + -0.0151 0.2136 -0.0147 0.0476 -0.0053 + 0.0139 -0.0288 0.0251 -0.0221 -0.0230 + 0.0373 + 343. (0.00149) RY ( 2) C 11 s( 16.86%)p 3.50( 59.01%)d 1.38( 23.27%) + f 0.05( 0.86%) + 0.0000 0.0018 0.4105 -0.0075 0.0015 + -0.0105 0.0939 -0.0226 -0.0072 -0.0298 + -0.0336 0.0183 0.7475 -0.1395 -0.1068 + -0.2439 -0.1549 0.0145 0.0011 0.2761 + 0.0773 0.1122 0.1702 -0.1178 0.0567 + -0.0292 -0.0156 -0.0019 0.0197 -0.0614 + -0.0089 + 344. (0.00078) RY ( 3) C 11 s( 16.78%)p 4.16( 69.75%)d 0.76( 12.78%) + f 0.04( 0.70%) + 0.0000 -0.0041 0.4064 0.0503 -0.0097 + -0.0076 0.7146 0.1747 0.0011 0.2592 + -0.0932 -0.0022 -0.1791 0.2197 -0.0388 + 0.0061 0.2304 -0.1799 0.0305 -0.0729 + 0.1697 -0.0472 -0.0534 0.0262 -0.0410 + 0.0087 -0.0030 0.0086 -0.0013 -0.0430 + 0.0572 + 345. (0.00040) RY ( 4) C 11 s( 1.89%)p14.96( 28.23%)d35.46( 66.90%) + f 1.58( 2.98%) + 0.0000 -0.0048 -0.0882 0.1045 -0.0113 + 0.0027 0.2815 0.2868 0.0162 -0.0885 + -0.0776 0.0014 0.1235 -0.3024 0.0525 + 0.2290 -0.4712 0.2545 -0.3043 -0.2031 + 0.0465 -0.2803 -0.3255 -0.0805 -0.0353 + -0.0134 0.0080 -0.1296 -0.0755 0.0760 + -0.0088 + 346. (0.00024) RY ( 5) C 11 s( 14.35%)p 1.83( 26.29%)d 3.83( 55.00%) + f 0.30( 4.36%) + 0.0000 0.0039 0.2938 -0.2388 -0.0112 + 0.0118 -0.1150 0.1791 -0.0197 0.1745 + 0.1453 0.0106 -0.3326 -0.2339 0.0980 + 0.1009 -0.3850 0.1993 0.2555 0.0505 + 0.3206 0.3828 0.1239 0.0991 0.0986 + 0.0578 -0.1356 0.0392 -0.0108 0.0963 + 0.0348 + 347. (0.00016) RY ( 6) C 11 s( 4.20%)p 4.69( 19.69%)d16.89( 70.96%) + f 1.23( 5.15%) + 0.0000 -0.0052 0.1896 0.0776 0.0007 + 0.0039 -0.0606 0.1710 0.0033 -0.0756 + 0.3529 0.0007 0.1764 0.0508 0.4221 + 0.4367 0.3892 0.1308 -0.2573 -0.0097 + -0.0708 0.2928 -0.0445 -0.1143 -0.0033 + 0.0141 0.0757 0.0443 0.0028 0.0514 + -0.2024 + 348. (0.00010) RY ( 7) C 11 s( 15.79%)p 0.92( 14.53%)d 3.93( 62.01%) + f 0.49( 7.67%) + 0.0000 0.0062 0.3312 -0.2192 -0.0069 + 0.0075 -0.2282 0.0426 -0.0061 -0.0875 + 0.1418 0.0124 -0.1431 -0.2072 0.2461 + -0.2618 0.1141 -0.2007 -0.3163 -0.1908 + 0.1370 -0.4896 0.1978 -0.0605 0.0718 + -0.0960 -0.0376 -0.0392 0.1930 0.0961 + 0.1137 + 349. (0.00007) RY ( 8) C 11 s( 17.49%)p 1.54( 26.98%)d 1.73( 30.22%) + f 1.45( 25.31%) + 350. (0.00006) RY ( 9) C 11 s( 3.53%)p 3.80( 13.39%)d22.05( 77.80%) + f 1.50( 5.28%) + 351. (0.00005) RY (10) C 11 s( 14.69%)p 2.35( 34.57%)d 3.02( 44.38%) + f 0.43( 6.36%) + 352. (0.00004) RY (11) C 11 s( 8.98%)p 3.31( 29.74%)d 5.71( 51.32%) + f 1.11( 9.95%) + 353. (0.00002) RY (12) C 11 s( 4.02%)p 7.44( 29.94%)d14.50( 58.34%) + f 1.91( 7.69%) + 354. (0.00001) RY (13) C 11 s( 0.89%)p33.77( 30.08%)d58.54( 52.14%) + f18.96( 16.89%) + 355. (0.00001) RY (14) C 11 s( 11.43%)p 2.08( 23.81%)d 2.86( 32.73%) + f 2.80( 32.03%) + 356. (0.00000) RY (15) C 11 s( 30.82%)p 0.48( 14.87%)d 0.66( 20.20%) + f 1.11( 34.11%) + 357. (0.00000) RY (16) C 11 s( 8.22%)p 1.29( 10.63%)d 3.57( 29.36%) + f 6.30( 51.79%) + 358. (0.00000) RY (17) C 11 s( 20.22%)p 0.69( 13.93%)d 0.72( 14.55%) + f 2.54( 51.30%) + 359. (0.00000) RY (18) C 11 s( 0.11%)p99.99( 18.54%)d99.99( 62.45%) + f99.99( 18.90%) + 360. (0.00000) RY (19) C 11 s( 43.38%)p 0.03( 1.30%)d 0.80( 34.52%) + f 0.48( 20.80%) + 361. (0.00000) RY (20) C 11 s( 2.87%)p 7.13( 20.46%)d13.55( 38.90%) + f13.15( 37.77%) + 362. (0.00000) RY (21) C 11 s( 1.06%)p 7.83( 8.30%)d34.93( 37.02%) + f50.58( 53.62%) + 363. (0.00000) RY (22) C 11 s( 11.83%)p 0.15( 1.79%)d 2.68( 31.77%) + f 4.61( 54.60%) + 364. (0.00000) RY (23) C 11 s( 21.64%)p 0.18( 3.87%)d 0.70( 15.09%) + f 2.75( 59.40%) + 365. (0.00000) RY (24) C 11 s( 20.44%)p 0.08( 1.54%)d 0.48( 9.84%) + f 3.34( 68.18%) + 366. (0.00000) RY (25) C 11 s( 2.26%)p 0.20( 0.45%)d 1.58( 3.57%) + f41.43( 93.72%) + 367. (0.00000) RY (26) C 11 s( 5.09%)p 1.99( 10.15%)d10.73( 54.64%) + f 5.91( 30.11%) + 368. (0.00056) RY ( 1) H 12 s( 99.56%)p 0.00( 0.44%) + 0.0008 0.9978 0.0030 0.0609 0.0266 + -0.0012 + 369. (0.00012) RY ( 2) H 12 s( 0.01%)p 1.00( 99.99%) + -0.0002 0.0001 0.0075 -0.0067 -0.0330 + -0.9994 + 370. (0.00010) RY ( 3) H 12 s( 96.34%)p 0.04( 3.66%) + 371. (0.00007) RY ( 4) H 12 s( 0.41%)p99.99( 99.59%) + 372. (0.00001) RY ( 5) H 12 s( 3.77%)p25.55( 96.23%) + 373. (0.00046) RY ( 1) H 13 s( 99.97%)p 0.00( 0.03%) + 0.0013 0.9999 0.0025 0.0008 -0.0070 + -0.0149 + 374. (0.00012) RY ( 2) H 13 s( 1.27%)p77.49( 98.73%) + -0.0002 -0.0154 0.1118 0.0301 -0.0427 + -0.9922 + 375. (0.00010) RY ( 3) H 13 s( 97.10%)p 0.03( 2.90%) + 376. (0.00005) RY ( 4) H 13 s( 1.24%)p79.51( 98.76%) + 377. (0.00001) RY ( 5) H 13 s( 0.50%)p99.99( 99.50%) + 378. (0.00082) RY ( 1) H 14 s( 99.67%)p 0.00( 0.33%) + 0.0016 0.9983 0.0015 0.0562 0.0097 + -0.0091 + 379. (0.00012) RY ( 2) H 14 s( 0.03%)p99.99( 99.97%) + 0.0002 0.0065 0.0154 0.0428 0.0170 + 0.9988 + 380. (0.00010) RY ( 3) H 14 s( 89.75%)p 0.11( 10.25%) + 381. (0.00006) RY ( 4) H 14 s( 7.45%)p12.42( 92.55%) + 382. (0.00001) RY ( 5) H 14 s( 3.19%)p30.39( 96.81%) + 383. (0.00040) RY ( 1) H 15 s( 93.38%)p 0.07( 6.62%) + -0.0031 0.9663 0.0033 -0.0292 0.0790 + -0.2431 + 384. (0.00012) RY ( 2) H 15 s( 1.79%)p54.78( 98.21%) + 0.0074 -0.0534 0.1225 -0.5468 -0.7322 + -0.3832 + 385. (0.00007) RY ( 3) H 15 s( 24.23%)p 3.13( 75.77%) + 386. (0.00002) RY ( 4) H 15 s( 53.94%)p 0.85( 46.06%) + 387. (0.00001) RY ( 5) H 15 s( 26.77%)p 2.74( 73.23%) + 388. (0.00122) RY ( 1) H 16 s( 97.69%)p 0.02( 2.31%) + 0.0022 0.9884 -0.0019 0.1061 -0.0493 + 0.0968 + 389. (0.00012) RY ( 2) H 16 s( 0.79%)p99.99( 99.21%) + 0.0048 0.0594 0.0659 -0.6461 -0.7121 + -0.2600 + 390. (0.00005) RY ( 3) H 16 s( 19.33%)p 4.17( 80.67%) + 391. (0.00003) RY ( 4) H 16 s( 62.53%)p 0.60( 37.47%) + 392. (0.00000) RY ( 5) H 16 s( 19.76%)p 4.06( 80.24%) + 393. (0.00081) RY ( 1) H 17 s( 97.74%)p 0.02( 2.26%) + 0.0004 0.9886 -0.0002 0.1309 0.0027 + -0.0740 + 394. (0.00009) RY ( 2) H 17 s( 0.08%)p99.99( 99.92%) + 395. (0.00004) RY ( 3) H 17 s( 4.41%)p21.65( 95.59%) + 396. (0.00002) RY ( 4) H 17 s( 42.15%)p 1.37( 57.85%) + 397. (0.00000) RY ( 5) H 17 s( 55.72%)p 0.79( 44.28%) + 398. (0.00035) RY ( 1) H 18 s( 91.13%)p 0.10( 8.87%) + -0.0041 0.9546 0.0000 -0.1172 -0.1361 + 0.2375 + 399. (0.00009) RY ( 2) H 18 s( 0.72%)p99.99( 99.28%) + 400. (0.00007) RY ( 3) H 18 s( 18.58%)p 4.38( 81.42%) + 401. (0.00002) RY ( 4) H 18 s( 47.20%)p 1.12( 52.80%) + 402. (0.00000) RY ( 5) H 18 s( 42.46%)p 1.35( 57.54%) + 403. (0.00088) RY ( 1) H 19 s( 98.05%)p 0.02( 1.95%) + 0.0008 0.9902 0.0005 0.0356 0.0708 + 0.1152 + 404. (0.00012) RY ( 2) H 19 s( 0.20%)p99.99( 99.80%) + 0.0015 0.0401 -0.0186 -0.9298 0.2831 + -0.2312 + 405. (0.00006) RY ( 3) H 19 s( 16.98%)p 4.89( 83.02%) + 406. (0.00002) RY ( 4) H 19 s( 31.36%)p 2.19( 68.64%) + 407. (0.00001) RY ( 5) H 19 s( 53.51%)p 0.87( 46.49%) + 408. (0.00065) RY ( 1) H 20 s( 96.03%)p 0.04( 3.97%) + 0.0001 0.9799 0.0027 0.1121 0.0165 + -0.1640 + 409. (0.00012) RY ( 2) H 20 s( 0.32%)p99.99( 99.68%) + -0.0002 0.0504 -0.0262 -0.8930 0.3524 + -0.2743 + 410. (0.00007) RY ( 3) H 20 s( 16.93%)p 4.91( 83.07%) + 411. (0.00002) RY ( 4) H 20 s( 34.45%)p 1.90( 65.55%) + 412. (0.00000) RY ( 5) H 20 s( 52.37%)p 0.91( 47.63%) + + + 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 + =============================================================================== + 26. LP ( 2)Br 1 -- -- 91.8 103.0 -- -- -- -- + 27. LP ( 3)Br 1 -- -- 178.2 280.4 -- -- -- -- + 28. LP ( 1) O 8 -- -- 83.2 251.8 -- -- -- -- + 29. LP ( 2) O 8 -- -- 12.6 38.5 -- -- -- -- + 31. BD ( 1) C 2- C 3 92.0 74.2 92.1 76.5 2.3 88.1 251.5 2.7 + 32. BD ( 1) C 2- C 7 89.2 312.8 88.9 310.8 2.0 90.5 134.8 2.1 + 33. BD ( 2) C 2- C 7 89.2 312.8 177.4 277.7 88.7 178.5 210.6 88.9 + 34. BD ( 1) C 3- C 4 90.8 12.4 91.1 13.8 1.3 89.5 191.5 1.0 + 35. BD ( 2) C 3- C 4 90.8 12.4 2.3 44.1 88.9 1.1 123.0 88.8 + 39. BD ( 1) C 5- C 6 88.4 252.6 88.8 254.0 1.4 92.0 70.6 2.1 + 40. BD ( 2) C 5- C 6 88.4 252.6 1.0 145.0 88.7 3.2 76.3 88.4 + 42. BD ( 1) C 6- C 7 88.8 193.5 88.8 195.2 1.7 -- -- -- + 43. BD ( 1) C 6- O 8 88.6 309.4 -- -- -- 91.8 128.3 1.2 + 45. BD ( 1) O 8- C 9 102.0 11.5 102.9 12.0 1.0 -- -- -- + 46. BD ( 1) C 9- C 10 62.3 68.8 61.4 67.4 1.6 117.5 250.5 1.5 + 48. BD ( 1) C 9- H 16 171.9 43.2 172.7 49.5 1.2 -- -- -- + 49. BD ( 1) C 10- C 11 108.3 124.6 107.8 122.4 2.2 71.0 306.6 2.0 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 25. LP ( 1)Br 1 55. BD*( 1) C 2- C 3 1.60 1.36 0.042 + 25. LP ( 1)Br 1 56. BD*( 1) C 2- C 7 1.47 1.37 0.040 + 25. LP ( 1)Br 1 108. RY ( 1) C 2 0.88 2.09 0.038 + 26. LP ( 2)Br 1 55. BD*( 1) C 2- C 3 4.49 0.98 0.059 + 26. LP ( 2)Br 1 56. BD*( 1) C 2- C 7 4.70 0.99 0.061 + 26. LP ( 2)Br 1 58. BD*( 1) C 3- C 4 0.64 1.00 0.023 + 26. LP ( 2)Br 1 66. BD*( 1) C 6- C 7 0.66 0.97 0.023 + 26. LP ( 2)Br 1 109. RY ( 2) C 2 0.71 1.57 0.030 + 27. LP ( 3)Br 1 57. BD*( 2) C 2- C 7 16.17 0.42 0.074 + 27. LP ( 3)Br 1 110. RY ( 3) C 2 1.02 1.41 0.034 + 28. LP ( 1) O 8 63. BD*( 1) C 5- C 6 9.23 1.19 0.093 + 28. LP ( 1) O 8 66. BD*( 1) C 6- C 7 1.21 1.19 0.034 + 28. LP ( 1) O 8 70. BD*( 1) C 9- C 10 3.39 1.00 0.052 + 28. LP ( 1) O 8 71. BD*( 1) C 9- H 15 3.33 1.01 0.052 + 28. LP ( 1) O 8 212. RY ( 1) C 6 2.31 2.09 0.062 + 28. LP ( 1) O 8 215. RY ( 4) C 6 0.79 2.69 0.041 + 28. LP ( 1) O 8 290. RY ( 1) C 9 2.19 1.82 0.056 + 29. LP ( 2) O 8 64. BD*( 2) C 5- C 6 43.10 0.47 0.127 + 29. LP ( 2) O 8 70. BD*( 1) C 9- C 10 4.09 0.81 0.051 + 29. LP ( 2) O 8 71. BD*( 1) C 9- H 15 0.81 0.83 0.023 + 29. LP ( 2) O 8 72. BD*( 1) C 9- H 16 10.20 0.81 0.081 + 29. LP ( 2) O 8 213. RY ( 2) C 6 0.57 1.89 0.029 + 29. LP ( 2) O 8 214. RY ( 3) C 6 1.70 2.20 0.055 + 29. LP ( 2) O 8 292. RY ( 3) C 9 1.27 2.15 0.047 + 30. BD ( 1)Br 1- C 2 58. BD*( 1) C 3- C 4 3.39 1.27 0.059 + 30. BD ( 1)Br 1- C 2 60. BD*( 1) C 3- H 12 0.71 1.12 0.025 + 30. BD ( 1)Br 1- C 2 66. BD*( 1) C 6- C 7 3.46 1.24 0.058 + 30. BD ( 1)Br 1- C 2 68. BD*( 1) C 7- H 14 0.72 1.11 0.025 + 30. BD ( 1)Br 1- C 2 134. RY ( 1) C 3 1.27 2.10 0.046 + 30. BD ( 1)Br 1- C 2 238. RY ( 1) C 7 1.52 1.99 0.049 + 31. BD ( 1) C 2- C 3 56. BD*( 1) C 2- C 7 1.27 1.33 0.037 + 31. BD ( 1) C 2- C 3 58. BD*( 1) C 3- C 4 1.30 1.35 0.037 + 31. BD ( 1) C 2- C 3 60. BD*( 1) C 3- H 12 0.84 1.19 0.028 + 31. BD ( 1) C 2- C 3 62. BD*( 1) C 4- H 13 2.54 1.19 0.049 + 31. BD ( 1) C 2- C 3 68. BD*( 1) C 7- H 14 2.86 1.19 0.052 + 31. BD ( 1) C 2- C 3 160. RY ( 1) C 4 1.15 2.37 0.047 + 31. BD ( 1) C 2- C 3 161. RY ( 2) C 4 0.66 2.02 0.033 + 31. BD ( 1) C 2- C 3 238. RY ( 1) C 7 2.02 2.07 0.058 + 32. BD ( 1) C 2- C 7 55. BD*( 1) C 2- C 3 1.35 1.33 0.038 + 32. BD ( 1) C 2- C 7 60. BD*( 1) C 3- H 12 2.72 1.20 0.051 + 32. BD ( 1) C 2- C 7 66. BD*( 1) C 6- C 7 1.26 1.32 0.036 + 32. BD ( 1) C 2- C 7 67. BD*( 1) C 6- O 8 3.40 1.17 0.056 + 32. BD ( 1) C 2- C 7 68. BD*( 1) C 7- H 14 1.09 1.19 0.032 + 32. BD ( 1) C 2- C 7 134. RY ( 1) C 3 1.64 2.18 0.053 + 32. BD ( 1) C 2- C 7 212. RY ( 1) C 6 1.37 2.22 0.049 + 33. BD ( 2) C 2- C 7 59. BD*( 2) C 3- C 4 29.15 0.41 0.097 + 33. BD ( 2) C 2- C 7 64. BD*( 2) C 5- C 6 32.15 0.40 0.102 + 33. BD ( 2) C 2- C 7 78. RY ( 1)Br 1 2.26 1.09 0.044 + 33. BD ( 2) C 2- C 7 136. RY ( 3) C 3 2.53 0.94 0.043 + 34. BD ( 1) C 3- C 4 54. BD*( 1)Br 1- C 2 5.76 0.86 0.063 + 34. BD ( 1) C 3- C 4 55. BD*( 1) C 2- C 3 1.78 1.30 0.043 + 34. BD ( 1) C 3- C 4 60. BD*( 1) C 3- H 12 0.70 1.17 0.025 + 34. BD ( 1) C 3- C 4 61. BD*( 1) C 4- C 5 1.40 1.32 0.038 + 34. BD ( 1) C 3- C 4 62. BD*( 1) C 4- H 13 0.53 1.17 0.022 + 34. BD ( 1) C 3- C 4 65. BD*( 1) C 5- C 11 3.54 1.15 0.057 + 34. BD ( 1) C 3- C 4 108. RY ( 1) C 2 1.27 2.03 0.045 + 34. BD ( 1) C 3- C 4 186. RY ( 1) C 5 1.64 2.42 0.056 + 35. BD ( 2) C 3- C 4 57. BD*( 2) C 2- C 7 39.25 0.38 0.108 + 35. BD ( 2) C 3- C 4 64. BD*( 2) C 5- C 6 30.06 0.39 0.096 + 35. BD ( 2) C 3- C 4 110. RY ( 3) C 2 0.77 1.37 0.029 + 35. BD ( 2) C 3- C 4 188. RY ( 3) C 5 0.64 1.16 0.024 + 36. BD ( 1) C 3- H 12 54. BD*( 1)Br 1- C 2 0.67 0.75 0.020 + 36. BD ( 1) C 3- H 12 56. BD*( 1) C 2- C 7 4.94 1.20 0.069 + 36. BD ( 1) C 3- H 12 61. BD*( 1) C 4- C 5 4.32 1.20 0.064 + 36. BD ( 1) C 3- H 12 62. BD*( 1) C 4- H 13 0.79 1.05 0.026 + 36. BD ( 1) C 3- H 12 108. RY ( 1) C 2 1.06 1.91 0.040 + 36. BD ( 1) C 3- H 12 160. RY ( 1) C 4 1.43 2.24 0.050 + 37. BD ( 1) C 4- C 5 58. BD*( 1) C 3- C 4 1.34 1.33 0.038 + 37. BD ( 1) C 4- C 5 60. BD*( 1) C 3- H 12 2.47 1.17 0.048 + 37. BD ( 1) C 4- C 5 63. BD*( 1) C 5- C 6 1.57 1.29 0.040 + 37. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 11 0.87 1.15 0.028 + 37. BD ( 1) C 4- C 5 67. BD*( 1) C 6- O 8 4.72 1.14 0.065 + 37. BD ( 1) C 4- C 5 73. BD*( 1) C 10- C 11 1.04 1.11 0.030 + 37. BD ( 1) C 4- C 5 135. RY ( 2) C 3 1.44 1.97 0.047 + 37. BD ( 1) C 4- C 5 213. RY ( 2) C 6 0.81 2.18 0.037 + 37. BD ( 1) C 4- C 5 342. RY ( 1) C 11 0.84 1.99 0.036 + 38. BD ( 1) C 4- H 13 55. BD*( 1) C 2- C 3 4.45 1.19 0.065 + 38. BD ( 1) C 4- H 13 60. BD*( 1) C 3- H 12 0.83 1.06 0.026 + 38. BD ( 1) C 4- H 13 63. BD*( 1) C 5- C 6 5.26 1.18 0.070 + 38. BD ( 1) C 4- H 13 134. RY ( 1) C 3 1.15 2.04 0.043 + 38. BD ( 1) C 4- H 13 186. RY ( 1) C 5 2.13 2.31 0.063 + 39. BD ( 1) C 5- C 6 61. BD*( 1) C 4- C 5 1.35 1.33 0.038 + 39. BD ( 1) C 5- C 6 62. BD*( 1) C 4- H 13 2.73 1.18 0.051 + 39. BD ( 1) C 5- C 6 66. BD*( 1) C 6- C 7 1.50 1.31 0.040 + 39. BD ( 1) C 5- C 6 68. BD*( 1) C 7- H 14 2.16 1.18 0.045 + 39. BD ( 1) C 5- C 6 77. BD*( 1) C 11- H 20 0.79 1.14 0.027 + 39. BD ( 1) C 5- C 6 160. RY ( 1) C 4 1.34 2.36 0.050 + 39. BD ( 1) C 5- C 6 161. RY ( 2) C 4 0.58 2.01 0.030 + 39. BD ( 1) C 5- C 6 239. RY ( 2) C 7 1.88 1.93 0.054 + 39. BD ( 1) C 5- C 6 265. RY ( 2) O 8 0.66 1.73 0.030 + 39. BD ( 1) C 5- C 6 342. RY ( 1) C 11 0.88 2.00 0.037 + 40. BD ( 2) C 5- C 6 57. BD*( 2) C 2- C 7 32.48 0.38 0.099 + 40. BD ( 2) C 5- C 6 59. BD*( 2) C 3- C 4 40.04 0.39 0.112 + 40. BD ( 2) C 5- C 6 64. BD*( 2) C 5- C 6 0.70 0.39 0.015 + 40. BD ( 2) C 5- C 6 76. BD*( 1) C 11- H 19 4.87 0.75 0.054 + 40. BD ( 2) C 5- C 6 77. BD*( 1) C 11- H 20 2.32 0.76 0.037 + 40. BD ( 2) C 5- C 6 162. RY ( 3) C 4 2.09 1.05 0.042 + 40. BD ( 2) C 5- C 6 240. RY ( 3) C 7 0.78 0.99 0.025 + 40. BD ( 2) C 5- C 6 264. RY ( 1) O 8 1.11 1.12 0.032 + 41. BD ( 1) C 5- C 11 58. BD*( 1) C 3- C 4 2.65 1.27 0.052 + 41. BD ( 1) C 5- C 11 61. BD*( 1) C 4- C 5 0.82 1.26 0.029 + 41. BD ( 1) C 5- C 11 62. BD*( 1) C 4- H 13 0.52 1.12 0.021 + 41. BD ( 1) C 5- C 11 66. BD*( 1) C 6- C 7 3.28 1.24 0.057 + 41. BD ( 1) C 5- C 11 75. BD*( 1) C 10- H 18 1.89 1.07 0.040 + 41. BD ( 1) C 5- C 11 160. RY ( 1) C 4 1.30 2.30 0.049 + 41. BD ( 1) C 5- C 11 212. RY ( 1) C 6 0.67 2.14 0.034 + 42. BD ( 1) C 6- C 7 54. BD*( 1)Br 1- C 2 5.58 0.87 0.062 + 42. BD ( 1) C 6- C 7 56. BD*( 1) C 2- C 7 1.67 1.32 0.042 + 42. BD ( 1) C 6- C 7 63. BD*( 1) C 5- C 6 1.65 1.30 0.041 + 42. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 11 3.35 1.16 0.056 + 42. BD ( 1) C 6- C 7 69. BD*( 1) O 8- C 9 3.15 1.05 0.051 + 42. BD ( 1) C 6- C 7 109. RY ( 2) C 2 1.04 1.90 0.040 + 42. BD ( 1) C 6- C 7 186. RY ( 1) C 5 0.58 2.43 0.033 + 42. BD ( 1) C 6- C 7 187. RY ( 2) C 5 0.93 2.03 0.039 + 42. BD ( 1) C 6- C 7 265. RY ( 2) O 8 0.64 1.73 0.030 + 43. BD ( 1) C 6- O 8 56. BD*( 1) C 2- C 7 1.45 1.51 0.042 + 43. BD ( 1) C 6- O 8 61. BD*( 1) C 4- C 5 1.70 1.52 0.045 + 43. BD ( 1) C 6- O 8 71. BD*( 1) C 9- H 15 0.84 1.32 0.030 + 43. BD ( 1) C 6- O 8 239. RY ( 2) C 7 0.58 2.12 0.031 + 43. BD ( 1) C 6- O 8 290. RY ( 1) C 9 0.90 2.12 0.039 + 43. BD ( 1) C 6- O 8 291. RY ( 2) C 9 0.63 2.30 0.034 + 44. BD ( 1) C 7- H 14 54. BD*( 1)Br 1- C 2 0.73 0.75 0.021 + 44. BD ( 1) C 7- H 14 55. BD*( 1) C 2- C 3 4.98 1.19 0.069 + 44. BD ( 1) C 7- H 14 63. BD*( 1) C 5- C 6 4.77 1.18 0.067 + 44. BD ( 1) C 7- H 14 67. BD*( 1) C 6- O 8 1.19 1.03 0.031 + 44. BD ( 1) C 7- H 14 108. RY ( 1) C 2 1.26 1.91 0.044 + 44. BD ( 1) C 7- H 14 212. RY ( 1) C 6 0.81 2.08 0.037 + 44. BD ( 1) C 7- H 14 215. RY ( 4) C 6 0.58 2.68 0.035 + 45. BD ( 1) O 8- C 9 66. BD*( 1) C 6- C 7 3.34 1.44 0.062 + 45. BD ( 1) O 8- C 9 75. BD*( 1) C 10- H 18 1.05 1.26 0.032 + 45. BD ( 1) O 8- C 9 213. RY ( 2) C 6 1.24 2.32 0.048 + 46. BD ( 1) C 9- C 10 77. BD*( 1) C 11- H 20 2.07 1.08 0.042 + 46. BD ( 1) C 9- C 10 264. RY ( 1) O 8 0.56 1.45 0.025 + 47. BD ( 1) C 9- H 15 67. BD*( 1) C 6- O 8 3.91 1.03 0.057 + 47. BD ( 1) C 9- H 15 73. BD*( 1) C 10- C 11 3.16 1.00 0.050 + 48. BD ( 1) C 9- H 16 74. BD*( 1) C 10- H 17 3.08 1.01 0.050 + 48. BD ( 1) C 9- H 16 264. RY ( 1) O 8 0.80 1.39 0.030 + 49. BD ( 1) C 10- C 11 61. BD*( 1) C 4- C 5 3.32 1.25 0.058 + 49. BD ( 1) C 10- C 11 71. BD*( 1) C 9- H 15 1.91 1.06 0.040 + 49. BD ( 1) C 10- C 11 187. RY ( 2) C 5 1.13 1.96 0.042 + 50. BD ( 1) C 10- H 17 69. BD*( 1) O 8- C 9 0.69 0.92 0.023 + 50. BD ( 1) C 10- H 17 72. BD*( 1) C 9- H 16 3.15 0.97 0.049 + 50. BD ( 1) C 10- H 17 76. BD*( 1) C 11- H 19 2.96 0.99 0.048 + 50. BD ( 1) C 10- H 17 77. BD*( 1) C 11- H 20 0.51 1.01 0.020 + 51. BD ( 1) C 10- H 18 65. BD*( 1) C 5- C 11 3.08 1.03 0.050 + 51. BD ( 1) C 10- H 18 69. BD*( 1) O 8- C 9 5.03 0.93 0.061 + 51. BD ( 1) C 10- H 18 76. BD*( 1) C 11- H 19 0.62 1.00 0.022 + 52. BD ( 1) C 11- H 19 63. BD*( 1) C 5- C 6 0.89 1.17 0.029 + 52. BD ( 1) C 11- H 19 64. BD*( 2) C 5- C 6 5.97 0.63 0.055 + 52. BD ( 1) C 11- H 19 74. BD*( 1) C 10- H 17 3.15 0.99 0.050 + 52. BD ( 1) C 11- H 19 75. BD*( 1) C 10- H 18 0.57 1.00 0.021 + 52. BD ( 1) C 11- H 19 188. RY ( 3) C 5 0.68 1.40 0.028 + 53. BD ( 1) C 11- H 20 63. BD*( 1) C 5- C 6 3.47 1.17 0.057 + 53. BD ( 1) C 11- H 20 64. BD*( 2) C 5- C 6 2.79 0.63 0.038 + 53. BD ( 1) C 11- H 20 70. BD*( 1) C 9- C 10 2.99 0.98 0.048 + 53. BD ( 1) C 11- H 20 74. BD*( 1) C 10- H 17 0.61 0.99 0.022 + 53. BD ( 1) C 11- H 20 188. RY ( 3) C 5 0.60 1.40 0.026 + 53. BD ( 1) C 11- H 20 317. RY ( 2) C 10 0.56 2.29 0.032 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H9OBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.39774 + 2. CR ( 2)Br 1 2.00000 -71.70787 + 3. CR ( 3)Br 1 1.99999 -14.50230 + 4. CR ( 4)Br 1 2.00000 -41.84051 + 5. CR ( 5)Br 1 2.00000 -21.25606 + 6. CR ( 6)Br 1 2.00000 -41.83400 + 7. CR ( 7)Br 1 2.00000 -21.24903 + 8. CR ( 8)Br 1 2.00000 -41.83378 + 9. CR ( 9)Br 1 2.00000 -21.24878 + 10. CR (10)Br 1 1.99999 -2.73495 + 11. CR (11)Br 1 1.99999 -2.73458 + 12. CR (12)Br 1 2.00000 -2.72625 + 13. CR (13)Br 1 1.99999 -2.73507 + 14. CR (14)Br 1 1.99999 -2.72902 + 15. CR ( 1) C 2 1.99999 -10.34323 + 16. CR ( 1) C 3 1.99999 -10.29046 + 17. CR ( 1) C 4 1.99999 -10.29614 + 18. CR ( 1) C 5 1.99999 -10.29917 + 19. CR ( 1) C 6 1.99999 -10.35367 + 20. CR ( 1) C 7 1.99999 -10.29126 + 21. CR ( 1) O 8 1.99999 -19.28397 + 22. CR ( 1) C 9 1.99999 -10.34516 + 23. CR ( 1) C 10 1.99999 -10.29602 + 24. CR ( 1) C 11 1.99999 -10.29915 + 25. LP ( 1)Br 1 1.99186 -0.74808 55(v),56(v),108(v) + 26. LP ( 2)Br 1 1.97308 -0.36299 56(v),55(v),109(v),66(r) + 58(r) + 27. LP ( 3)Br 1 1.94346 -0.36045 57(v),110(v) + 28. LP ( 1) O 8 1.95899 -0.58078 63(v),70(v),71(v),212(v) + 290(v),66(v),215(v) + 29. LP ( 2) O 8 1.84875 -0.39417 64(v),72(v),70(v),214(v) + 292(v),71(v),213(v) + 30. BD ( 1)Br 1- C 2 1.98371 -0.63324 66(v),58(v),238(v),134(v) + 68(v),60(v) + 31. BD ( 1) C 2- C 3 1.98352 -0.70752 68(v),62(v),238(v),58(g) + 56(g),160(v),60(g),161(v) + 32. BD ( 1) C 2- C 7 1.98191 -0.71326 67(v),60(v),134(v),212(v) + 55(g),66(g),68(g) + 33. BD ( 2) C 2- C 7 1.72146 -0.33209 64(v),59(v),136(v),78(v) + 34. BD ( 1) C 3- C 4 1.97446 -0.68629 54(v),65(v),55(g),186(v) + 61(g),108(v),60(g),62(g) + 35. BD ( 2) C 3- C 4 1.68885 -0.31345 57(v),64(v),110(v),188(v) + 36. BD ( 1) C 3- H 12 1.97906 -0.57090 56(v),61(v),160(v),108(v) + 62(v),54(v) + 37. BD ( 1) C 4- C 5 1.97709 -0.68642 67(v),60(v),63(g),135(v) + 58(g),73(v),65(g),342(v) + 213(v) + 38. BD ( 1) C 4- H 13 1.97819 -0.57172 63(v),55(v),186(v),134(v) + 60(v) + 39. BD ( 1) C 5- C 6 1.97904 -0.69755 62(v),68(v),239(v),66(g) + 61(g),160(v),342(v),77(v) + 265(v),161(v) + 40. BD ( 2) C 5- C 6 1.63764 -0.31469 59(v),57(v),76(v),77(v) + 162(v),264(v),240(v),64(g) + 41. BD ( 1) C 5- C 11 1.97899 -0.63252 66(v),58(v),75(v),160(v) + 61(g),212(v),62(v) + 42. BD ( 1) C 6- C 7 1.97102 -0.69315 54(v),65(v),69(v),56(g) + 63(g),109(v),187(v),265(v) + 186(v) + 43. BD ( 1) C 6- O 8 1.99063 -0.88790 61(v),56(v),290(v),71(v) + 291(v),239(v) + 44. BD ( 1) C 7- H 14 1.97725 -0.57163 55(v),63(v),108(v),67(v) + 212(v),54(v),215(v) + 45. BD ( 1) O 8- C 9 1.98881 -0.82551 66(v),213(v),75(v) + 46. BD ( 1) C 9- C 10 1.99094 -0.63880 77(v),264(v) + 47. BD ( 1) C 9- H 15 1.98380 -0.57966 67(v),73(v) + 48. BD ( 1) C 9- H 16 1.98702 -0.57916 74(v),264(v) + 49. BD ( 1) C 10- C 11 1.98530 -0.62239 61(v),71(v),187(v) + 50. BD ( 1) C 10- H 17 1.98132 -0.56204 72(v),76(v),69(v),77(v) + 51. BD ( 1) C 10- H 18 1.97762 -0.56569 69(v),65(v),76(v) + 52. BD ( 1) C 11- H 19 1.97300 -0.55806 64(v),74(v),63(v),188(v) + 75(v) + 53. BD ( 1) C 11- H 20 1.97738 -0.56067 63(v),70(v),64(v),74(v) + 188(v),317(v) + ------ non-Lewis ---------------------------------- + 54. BD*( 1)Br 1- C 2 0.02994 0.17642 + 55. BD*( 1) C 2- C 3 0.02698 0.61419 + 56. BD*( 1) C 2- C 7 0.02416 0.62574 + 57. BD*( 2) C 2- C 7 0.38712 0.06224 + 58. BD*( 1) C 3- C 4 0.01376 0.63994 + 59. BD*( 2) C 3- C 4 0.33810 0.07627 + 60. BD*( 1) C 3- H 12 0.01342 0.48549 + 61. BD*( 1) C 4- C 5 0.01736 0.63153 + 62. BD*( 1) C 4- H 13 0.01314 0.48391 + 63. BD*( 1) C 5- C 6 0.03718 0.60712 + 64. BD*( 2) C 5- C 6 0.38943 0.07289 + 65. BD*( 1) C 5- C 11 0.01887 0.46245 + 66. BD*( 1) C 6- C 7 0.02230 0.60970 + 67. BD*( 1) C 6- O 8 0.02525 0.45422 + 68. BD*( 1) C 7- H 14 0.01255 0.47840 + 69. BD*( 1) O 8- C 9 0.02079 0.36088 + 70. BD*( 1) C 9- C 10 0.02327 0.41567 + 71. BD*( 1) C 9- H 15 0.01593 0.43378 + 72. BD*( 1) C 9- H 16 0.02881 0.41216 + 73. BD*( 1) C 10- C 11 0.01067 0.42349 + 74. BD*( 1) C 10- H 17 0.01551 0.43264 + 75. BD*( 1) C 10- H 18 0.00972 0.43709 + 76. BD*( 1) C 11- H 19 0.01805 0.43242 + 77. BD*( 1) C 11- H 20 0.01273 0.44338 + 78. RY ( 1)Br 1 0.00325 0.75852 + 79. RY ( 2)Br 1 0.00118 1.02817 + 80. RY ( 3)Br 1 0.00022 0.83981 + 81. RY ( 4)Br 1 0.00017 0.65892 + 82. RY ( 5)Br 1 0.00015 0.86818 + 83. RY ( 6)Br 1 0.00003 1.22498 + 84. RY ( 7)Br 1 0.00002 1.18181 + 85. RY ( 8)Br 1 0.00001 1.45203 + 86. RY ( 9)Br 1 0.00001 0.90654 + 87. RY (10)Br 1 0.00001 1.41037 + 88. RY (11)Br 1 0.00000 3.34390 + 89. RY (12)Br 1 0.00000 1.81839 + 90. RY (13)Br 1 0.00000 2.67979 + 91. RY (14)Br 1 0.00000 2.57563 + 92. RY (15)Br 1 0.00000 2.04735 + 93. RY (16)Br 1 0.00000 4.06401 + 94. RY (17)Br 1 0.00000 2.67678 + 95. RY (18)Br 1 0.00000 2.26183 + 96. RY (19)Br 1 0.00000 2.85087 + 97. RY (20)Br 1 0.00000 2.81293 + 98. RY (21)Br 1 0.00000 2.28692 + 99. RY (22)Br 1 0.00000 1.87066 + 100. RY (23)Br 1 0.00000 2.50800 + 101. RY (24)Br 1 0.00000 2.86535 + 102. RY (25)Br 1 0.00000 4.00967 + 103. RY (26)Br 1 0.00000 2.87539 + 104. RY (27)Br 1 0.00000 2.78522 + 105. RY (28)Br 1 0.00000 1.67799 + 106. RY (29)Br 1 0.00000 2.39604 + 107. RY (30)Br 1 0.00000 2.35817 + 108. RY ( 1) C 2 0.00513 1.33961 + 109. RY ( 2) C 2 0.00464 1.20897 + 110. RY ( 3) C 2 0.00249 1.05183 + 111. RY ( 4) C 2 0.00068 1.55705 + 112. RY ( 5) C 2 0.00063 2.16610 + 113. RY ( 6) C 2 0.00051 1.53020 + 114. RY ( 7) C 2 0.00026 3.52452 + 115. RY ( 8) C 2 0.00024 3.17191 + 116. RY ( 9) C 2 0.00021 1.18225 + 117. RY (10) C 2 0.00006 2.23999 + 118. RY (11) C 2 0.00002 2.93030 + 119. RY (12) C 2 0.00001 2.63722 + 120. RY (13) C 2 0.00001 2.89594 + 121. RY (14) C 2 0.00001 2.27592 + 122. RY (15) C 2 0.00000 3.86109 + 123. RY (16) C 2 0.00000 4.17591 + 124. RY (17) C 2 0.00000 2.58325 + 125. RY (18) C 2 0.00000 7.06251 + 126. RY (19) C 2 0.00000 9.14947 + 127. RY (20) C 2 0.00000 5.33630 + 128. RY (21) C 2 0.00000 3.24685 + 129. RY (22) C 2 0.00000 2.75504 + 130. RY (23) C 2 0.00000 4.36099 + 131. RY (24) C 2 0.00000 3.76378 + 132. RY (25) C 2 0.00000 3.27363 + 133. RY (26) C 2 0.00000 3.17630 + 134. RY ( 1) C 3 0.00459 1.47168 + 135. RY ( 2) C 3 0.00203 1.28288 + 136. RY ( 3) C 3 0.00175 0.60590 + 137. RY ( 4) C 3 0.00072 1.73282 + 138. RY ( 5) C 3 0.00035 2.72696 + 139. RY ( 6) C 3 0.00032 1.87796 + 140. RY ( 7) C 3 0.00016 2.49274 + 141. RY ( 8) C 3 0.00013 1.83089 + 142. RY ( 9) C 3 0.00007 2.48701 + 143. RY (10) C 3 0.00004 2.94679 + 144. RY (11) C 3 0.00001 3.23232 + 145. RY (12) C 3 0.00001 2.34849 + 146. RY (13) C 3 0.00000 3.51077 + 147. RY (14) C 3 0.00000 3.25666 + 148. RY (15) C 3 0.00000 2.61350 + 149. RY (16) C 3 0.00000 3.20779 + 150. RY (17) C 3 0.00000 11.82662 + 151. RY (18) C 3 0.00000 3.27330 + 152. RY (19) C 3 0.00000 2.83398 + 153. RY (20) C 3 0.00000 3.87916 + 154. RY (21) C 3 0.00000 5.69991 + 155. RY (22) C 3 0.00000 3.65980 + 156. RY (23) C 3 0.00000 4.53286 + 157. RY (24) C 3 0.00000 5.85089 + 158. RY (25) C 3 0.00000 3.03586 + 159. RY (26) C 3 0.00000 3.29602 + 160. RY ( 1) C 4 0.00453 1.66564 + 161. RY ( 2) C 4 0.00180 1.30793 + 162. RY ( 3) C 4 0.00102 0.73751 + 163. RY ( 4) C 4 0.00060 1.97727 + 164. RY ( 5) C 4 0.00043 2.99815 + 165. RY ( 6) C 4 0.00027 3.22440 + 166. RY ( 7) C 4 0.00007 2.50594 + 167. RY ( 8) C 4 0.00006 1.76033 + 168. RY ( 9) C 4 0.00004 2.53700 + 169. RY (10) C 4 0.00003 2.74500 + 170. RY (11) C 4 0.00002 2.44052 + 171. RY (12) C 4 0.00001 2.36777 + 172. RY (13) C 4 0.00001 1.92049 + 173. RY (14) C 4 0.00001 2.24097 + 174. RY (15) C 4 0.00000 5.30228 + 175. RY (16) C 4 0.00000 4.15102 + 176. RY (17) C 4 0.00000 4.26131 + 177. RY (18) C 4 0.00000 3.88600 + 178. RY (19) C 4 0.00000 10.77812 + 179. RY (20) C 4 0.00000 3.39505 + 180. RY (21) C 4 0.00000 3.28321 + 181. RY (22) C 4 0.00000 5.69756 + 182. RY (23) C 4 0.00000 3.24581 + 183. RY (24) C 4 0.00000 3.19020 + 184. RY (25) C 4 0.00000 3.35307 + 185. RY (26) C 4 0.00000 4.23578 + 186. RY ( 1) C 5 0.00347 1.73545 + 187. RY ( 2) C 5 0.00281 1.33392 + 188. RY ( 3) C 5 0.00221 0.84309 + 189. RY ( 4) C 5 0.00063 1.16932 + 190. RY ( 5) C 5 0.00036 3.00930 + 191. RY ( 6) C 5 0.00034 2.80447 + 192. RY ( 7) C 5 0.00026 3.53173 + 193. RY ( 8) C 5 0.00023 1.90852 + 194. RY ( 9) C 5 0.00020 3.39206 + 195. RY (10) C 5 0.00018 2.83774 + 196. RY (11) C 5 0.00008 3.07528 + 197. RY (12) C 5 0.00005 3.81607 + 198. RY (13) C 5 0.00004 3.08221 + 199. RY (14) C 5 0.00003 2.26772 + 200. RY (15) C 5 0.00003 3.27271 + 201. RY (16) C 5 0.00001 2.15250 + 202. RY (17) C 5 0.00001 2.96241 + 203. RY (18) C 5 0.00000 3.37933 + 204. RY (19) C 5 0.00000 4.11760 + 205. RY (20) C 5 0.00000 2.68879 + 206. RY (21) C 5 0.00000 5.97934 + 207. RY (22) C 5 0.00000 3.36550 + 208. RY (23) C 5 0.00000 3.64790 + 209. RY (24) C 5 0.00000 7.98350 + 210. RY (25) C 5 0.00000 3.64066 + 211. RY (26) C 5 0.00000 11.54587 + 212. RY ( 1) C 6 0.00516 1.50931 + 213. RY ( 2) C 6 0.00301 1.49797 + 214. RY ( 3) C 6 0.00226 1.80463 + 215. RY ( 4) C 6 0.00167 2.10721 + 216. RY ( 5) C 6 0.00096 1.12812 + 217. RY ( 6) C 6 0.00050 2.89010 + 218. RY ( 7) C 6 0.00042 2.30619 + 219. RY ( 8) C 6 0.00028 1.81536 + 220. RY ( 9) C 6 0.00026 3.53925 + 221. RY (10) C 6 0.00009 2.93863 + 222. RY (11) C 6 0.00008 2.91796 + 223. RY (12) C 6 0.00007 2.13671 + 224. RY (13) C 6 0.00005 3.27347 + 225. RY (14) C 6 0.00003 2.87232 + 226. RY (15) C 6 0.00001 3.28764 + 227. RY (16) C 6 0.00001 3.14424 + 228. RY (17) C 6 0.00001 3.18722 + 229. RY (18) C 6 0.00000 3.23726 + 230. RY (19) C 6 0.00000 7.45349 + 231. RY (20) C 6 0.00000 3.94974 + 232. RY (21) C 6 0.00000 2.91788 + 233. RY (22) C 6 0.00000 3.74074 + 234. RY (23) C 6 0.00000 8.34956 + 235. RY (24) C 6 0.00000 3.47627 + 236. RY (25) C 6 0.00000 4.01139 + 237. RY (26) C 6 0.00000 10.18778 + 238. RY ( 1) C 7 0.00422 1.36006 + 239. RY ( 2) C 7 0.00335 1.23247 + 240. RY ( 3) C 7 0.00189 0.67706 + 241. RY ( 4) C 7 0.00085 1.94450 + 242. RY ( 5) C 7 0.00040 1.60413 + 243. RY ( 6) C 7 0.00035 1.76779 + 244. RY ( 7) C 7 0.00028 2.62560 + 245. RY ( 8) C 7 0.00024 2.88100 + 246. RY ( 9) C 7 0.00013 2.05829 + 247. RY (10) C 7 0.00006 4.04878 + 248. RY (11) C 7 0.00003 3.25601 + 249. RY (12) C 7 0.00002 2.74442 + 250. RY (13) C 7 0.00002 2.77020 + 251. RY (14) C 7 0.00001 2.62825 + 252. RY (15) C 7 0.00001 3.57604 + 253. RY (16) C 7 0.00000 2.73125 + 254. RY (17) C 7 0.00000 3.41177 + 255. RY (18) C 7 0.00000 4.10937 + 256. RY (19) C 7 0.00000 3.20596 + 257. RY (20) C 7 0.00000 5.79252 + 258. RY (21) C 7 0.00000 6.05377 + 259. RY (22) C 7 0.00000 4.43168 + 260. RY (23) C 7 0.00000 3.06746 + 261. RY (24) C 7 0.00000 7.43491 + 262. RY (25) C 7 0.00000 3.19378 + 263. RY (26) C 7 0.00000 6.51725 + 264. RY ( 1) O 8 0.00375 0.80871 + 265. RY ( 2) O 8 0.00264 1.03380 + 266. RY ( 3) O 8 0.00042 1.91150 + 267. RY ( 4) O 8 0.00031 2.25306 + 268. RY ( 5) O 8 0.00013 4.16770 + 269. RY ( 6) O 8 0.00008 2.78890 + 270. RY ( 7) O 8 0.00006 2.54227 + 271. RY ( 8) O 8 0.00006 2.19638 + 272. RY ( 9) O 8 0.00002 4.28650 + 273. RY (10) O 8 0.00001 5.22381 + 274. RY (11) O 8 0.00001 5.20265 + 275. RY (12) O 8 0.00001 4.03664 + 276. RY (13) O 8 0.00000 5.01974 + 277. RY (14) O 8 0.00000 4.55787 + 278. RY (15) O 8 0.00000 5.40610 + 279. RY (16) O 8 0.00000 8.02585 + 280. RY (17) O 8 0.00000 20.21709 + 281. RY (18) O 8 0.00000 6.00474 + 282. RY (19) O 8 0.00000 15.52493 + 283. RY (20) O 8 0.00000 7.12470 + 284. RY (21) O 8 0.00000 5.23195 + 285. RY (22) O 8 0.00000 12.03158 + 286. RY (23) O 8 0.00000 5.51496 + 287. RY (24) O 8 0.00000 6.08399 + 288. RY (25) O 8 0.00000 4.50010 + 289. RY (26) O 8 0.00000 5.40279 + 290. RY ( 1) C 9 0.00315 1.23564 + 291. RY ( 2) C 9 0.00203 1.41082 + 292. RY ( 3) C 9 0.00161 1.75309 + 293. RY ( 4) C 9 0.00065 2.18713 + 294. RY ( 5) C 9 0.00027 1.49448 + 295. RY ( 6) C 9 0.00021 2.92201 + 296. RY ( 7) C 9 0.00011 2.83711 + 297. RY ( 8) C 9 0.00006 1.58634 + 298. RY ( 9) C 9 0.00004 2.14135 + 299. RY (10) C 9 0.00002 2.77452 + 300. RY (11) C 9 0.00002 2.18207 + 301. RY (12) C 9 0.00001 3.15618 + 302. RY (13) C 9 0.00001 2.13800 + 303. RY (14) C 9 0.00000 4.70326 + 304. RY (15) C 9 0.00000 3.05719 + 305. RY (16) C 9 0.00000 3.72851 + 306. RY (17) C 9 0.00000 4.94965 + 307. RY (18) C 9 0.00000 4.96328 + 308. RY (19) C 9 0.00000 1.80186 + 309. RY (20) C 9 0.00000 7.06807 + 310. RY (21) C 9 0.00000 5.91841 + 311. RY (22) C 9 0.00000 5.31251 + 312. RY (23) C 9 0.00000 3.10204 + 313. RY (24) C 9 0.00000 5.24718 + 314. RY (25) C 9 0.00000 3.18568 + 315. RY (26) C 9 0.00000 3.34521 + 316. RY ( 1) C 10 0.00162 1.32753 + 317. RY ( 2) C 10 0.00093 1.72820 + 318. RY ( 3) C 10 0.00053 1.15306 + 319. RY ( 4) C 10 0.00038 1.67961 + 320. RY ( 5) C 10 0.00025 1.79564 + 321. RY ( 6) C 10 0.00019 2.68551 + 322. RY ( 7) C 10 0.00010 2.80105 + 323. RY ( 8) C 10 0.00008 3.77097 + 324. RY ( 9) C 10 0.00004 2.12635 + 325. RY (10) C 10 0.00003 1.68398 + 326. RY (11) C 10 0.00003 2.46293 + 327. RY (12) C 10 0.00001 2.05847 + 328. RY (13) C 10 0.00001 2.31882 + 329. RY (14) C 10 0.00000 3.12523 + 330. RY (15) C 10 0.00000 4.25088 + 331. RY (16) C 10 0.00000 3.62843 + 332. RY (17) C 10 0.00000 3.06213 + 333. RY (18) C 10 0.00000 3.23088 + 334. RY (19) C 10 0.00000 10.17531 + 335. RY (20) C 10 0.00000 2.66215 + 336. RY (21) C 10 0.00000 5.26499 + 337. RY (22) C 10 0.00000 3.27154 + 338. RY (23) C 10 0.00000 3.33917 + 339. RY (24) C 10 0.00000 3.44484 + 340. RY (25) C 10 0.00000 7.63006 + 341. RY (26) C 10 0.00000 3.77555 + 342. RY ( 1) C 11 0.00267 1.30341 + 343. RY ( 2) C 11 0.00149 1.38960 + 344. RY ( 3) C 11 0.00078 1.63382 + 345. RY ( 4) C 11 0.00040 2.27097 + 346. RY ( 5) C 11 0.00024 2.02345 + 347. RY ( 6) C 11 0.00016 2.22186 + 348. RY ( 7) C 11 0.00010 2.73900 + 349. RY ( 8) C 11 0.00007 3.14008 + 350. RY ( 9) C 11 0.00006 1.91130 + 351. RY (10) C 11 0.00005 2.23425 + 352. RY (11) C 11 0.00004 2.37718 + 353. RY (12) C 11 0.00002 2.05816 + 354. RY (13) C 11 0.00001 2.61294 + 355. RY (14) C 11 0.00001 2.75587 + 356. RY (15) C 11 0.00000 3.42489 + 357. RY (16) C 11 0.00000 2.79700 + 358. RY (17) C 11 0.00000 4.08540 + 359. RY (18) C 11 0.00000 3.10345 + 360. RY (19) C 11 0.00000 10.66814 + 361. RY (20) C 11 0.00000 3.28587 + 362. RY (21) C 11 0.00000 3.21354 + 363. RY (22) C 11 0.00000 5.55772 + 364. RY (23) C 11 0.00000 5.68645 + 365. RY (24) C 11 0.00000 5.47784 + 366. RY (25) C 11 0.00000 3.81647 + 367. RY (26) C 11 0.00000 3.77347 + 368. RY ( 1) H 12 0.00056 0.59800 + 369. RY ( 2) H 12 0.00012 2.21809 + 370. RY ( 3) H 12 0.00010 2.15974 + 371. RY ( 4) H 12 0.00007 2.55435 + 372. RY ( 5) H 12 0.00001 3.03785 + 373. RY ( 1) H 13 0.00046 0.75890 + 374. RY ( 2) H 13 0.00012 2.20786 + 375. RY ( 3) H 13 0.00010 2.03675 + 376. RY ( 4) H 13 0.00005 2.59901 + 377. RY ( 5) H 13 0.00001 3.01926 + 378. RY ( 1) H 14 0.00082 0.63898 + 379. RY ( 2) H 14 0.00012 2.23157 + 380. RY ( 3) H 14 0.00010 2.15389 + 381. RY ( 4) H 14 0.00006 2.54222 + 382. RY ( 5) H 14 0.00001 3.06351 + 383. RY ( 1) H 15 0.00040 0.89138 + 384. RY ( 2) H 15 0.00012 2.37895 + 385. RY ( 3) H 15 0.00007 2.27576 + 386. RY ( 4) H 15 0.00002 2.22809 + 387. RY ( 5) H 15 0.00001 2.57099 + 388. RY ( 1) H 16 0.00122 0.65262 + 389. RY ( 2) H 16 0.00012 2.36496 + 390. RY ( 3) H 16 0.00005 2.32725 + 391. RY ( 4) H 16 0.00003 2.39150 + 392. RY ( 5) H 16 0.00000 2.63670 + 393. RY ( 1) H 17 0.00081 0.77766 + 394. RY ( 2) H 17 0.00009 2.43723 + 395. RY ( 3) H 17 0.00004 2.46497 + 396. RY ( 4) H 17 0.00002 2.51803 + 397. RY ( 5) H 17 0.00000 2.30446 + 398. RY ( 1) H 18 0.00035 0.87898 + 399. RY ( 2) H 18 0.00009 2.43533 + 400. RY ( 3) H 18 0.00007 2.46335 + 401. RY ( 4) H 18 0.00002 2.35294 + 402. RY ( 5) H 18 0.00000 2.34536 + 403. RY ( 1) H 19 0.00088 0.88856 + 404. RY ( 2) H 19 0.00012 2.45447 + 405. RY ( 3) H 19 0.00006 2.38773 + 406. RY ( 4) H 19 0.00002 2.46783 + 407. RY ( 5) H 19 0.00001 2.32034 + 408. RY ( 1) H 20 0.00065 0.85266 + 409. RY ( 2) H 20 0.00012 2.47284 + 410. RY ( 3) H 20 0.00007 2.44286 + 411. RY ( 4) H 20 0.00002 2.45588 + 412. RY ( 5) H 20 0.00000 2.33579 + ------------------------------- + Total Lewis 104.36398 ( 98.4566%) + Valence non-Lewis 1.52506 ( 1.4387%) + Rydberg non-Lewis 0.11096 ( 0.1047%) + ------------------------------- + Total unit 1 106.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 8 2 END + BOND S 1 2 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 13 D 5 6 S 5 11 S 6 7 S 6 8 + S 7 14 S 8 9 S 9 10 S 9 15 S 9 16 S 10 11 S 10 17 S 10 18 S 11 19 + S 11 20 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.39774 1. CR ( 1)Br 1 + 2. 2.00000 -71.70787 2. CR ( 2)Br 1 + 3. 2.00000 -41.84051 4. CR ( 4)Br 1 + 4. 2.00000 -41.83400 6. CR ( 6)Br 1 + 5. 2.00000 -21.24903 7. CR ( 7)Br 1 + 6. 2.00000 -41.83378 8. CR ( 8)Br 1 + 7. 2.00000 -21.24878 9. CR ( 9)Br 1 + 8. 2.00000 -21.25606 5. CR ( 5)Br 1 + 9. 2.00000 -2.72625 12. CR (12)Br 1 + 10. 1.99999 -2.73458 11. CR (11)Br 1 + 11. 1.99999 -2.72902 14. CR (14)Br 1 + 12. 1.99999 -19.28397 21. CR ( 1) O 8 + 13. 1.99999 -2.73495 10. CR (10)Br 1 + 14. 1.99999 -10.34323 15. CR ( 1) C 2 + 15. 1.99999 -14.50230 3. CR ( 3)Br 1 + 16. 1.99999 -2.73507 13. CR (13)Br 1 + 17. 1.99999 -10.29046 16. CR ( 1) C 3 + 18. 1.99999 -10.29614 17. CR ( 1) C 4 + 19. 1.99999 -10.29917 18. CR ( 1) C 5 + 20. 1.99999 -10.29126 20. CR ( 1) C 7 + 21. 1.99999 -10.34516 22. CR ( 1) C 9 + 22. 1.99999 -10.29602 23. CR ( 1) C 10 + 23. 1.99999 -10.29915 24. CR ( 1) C 11 + 24. 1.99999 -10.35367 19. CR ( 1) C 6 + 25. 1.99186 -0.74808 25. LP ( 1)Br 1 + 26. 1.99094 -0.63880 46. BD ( 1) C 9- C 10 + 27. 1.99063 -0.88790 43. BD ( 1) C 6- O 8 + 28. 1.98881 -0.82551 45. BD ( 1) O 8- C 9 + 29. 1.98702 -0.57916 48. BD ( 1) C 9- H 16 + 30. 1.98530 -0.62239 49. BD ( 1) C 10- C 11 + 31. 1.98380 -0.57966 47. BD ( 1) C 9- H 15 + 32. 1.98371 -0.63324 30. BD ( 1)Br 1- C 2 + 33. 1.98352 -0.70752 31. BD ( 1) C 2- C 3 + 34. 1.98191 -0.71326 32. BD ( 1) C 2- C 7 + 35. 1.98132 -0.56204 50. BD ( 1) C 10- H 17 + 36. 1.97906 -0.57090 36. BD ( 1) C 3- H 12 + 37. 1.97904 -0.69755 39. BD ( 1) C 5- C 6 + 38. 1.97899 -0.63252 41. BD ( 1) C 5- C 11 + 39. 1.97819 -0.57172 38. BD ( 1) C 4- H 13 + 40. 1.97762 -0.56569 51. BD ( 1) C 10- H 18 + 41. 1.97738 -0.56067 53. BD ( 1) C 11- H 20 + 42. 1.97725 -0.57163 44. BD ( 1) C 7- H 14 + 43. 1.97709 -0.68642 37. BD ( 1) C 4- C 5 + 44. 1.97446 -0.68629 34. BD ( 1) C 3- C 4 + 45. 1.97308 -0.36299 26. LP ( 2)Br 1 + 46. 1.97300 -0.55806 52. BD ( 1) C 11- H 19 + 47. 1.97102 -0.69315 42. BD ( 1) C 6- C 7 + 48. 1.95899 -0.58078 28. LP ( 1) O 8 + 49. 1.94346 -0.36045 27. LP ( 3)Br 1 + 50. 1.84875 -0.39417 29. LP ( 2) O 8 + 51. 1.72146 -0.33209 33. BD ( 2) C 2- C 7 + 52. 1.68885 -0.31345 35. BD ( 2) C 3- C 4 + 53. 1.63764 -0.31469 40. BD ( 2) C 5- C 6 + 54. 0.38943 0.07289 64. BD*( 2) C 5- C 6 + 55. 0.38712 0.06224 57. BD*( 2) C 2- C 7 + 56. 0.33810 0.07627 59. BD*( 2) C 3- C 4 + 57. 0.03718 0.60712 63. BD*( 1) C 5- C 6 + 58. 0.02994 0.17642 54. BD*( 1)Br 1- C 2 + 59. 0.02881 0.41216 72. BD*( 1) C 9- H 16 + 60. 0.02698 0.61419 55. BD*( 1) C 2- C 3 + 61. 0.02525 0.45422 67. BD*( 1) C 6- O 8 + 62. 0.02416 0.62574 56. BD*( 1) C 2- C 7 + 63. 0.02327 0.41567 70. BD*( 1) C 9- C 10 + 64. 0.02230 0.60970 66. BD*( 1) C 6- C 7 + 65. 0.02079 0.36088 69. BD*( 1) O 8- C 9 + 66. 0.01887 0.46245 65. BD*( 1) C 5- C 11 + 67. 0.01805 0.43242 76. BD*( 1) C 11- H 19 + 68. 0.01736 0.63153 61. BD*( 1) C 4- C 5 + 69. 0.01593 0.43378 71. BD*( 1) C 9- H 15 + 70. 0.01551 0.43264 74. BD*( 1) C 10- H 17 + 71. 0.01376 0.63994 58. BD*( 1) C 3- C 4 + 72. 0.01342 0.48549 60. BD*( 1) C 3- H 12 + 73. 0.01314 0.48391 62. BD*( 1) C 4- H 13 + 74. 0.01273 0.44338 77. BD*( 1) C 11- H 20 + 75. 0.01255 0.47840 68. BD*( 1) C 7- H 14 + 76. 0.01067 0.42349 73. BD*( 1) C 10- C 11 + 77. 0.00972 0.43709 75. BD*( 1) C 10- H 18 + 78. 0.00516 1.50931 212. RY ( 1) C 6 + 79. 0.00513 1.33961 108. RY ( 1) C 2 + 80. 0.00464 1.20897 109. RY ( 2) C 2 + 81. 0.00459 1.47168 134. RY ( 1) C 3 + 82. 0.00453 1.66564 160. RY ( 1) C 4 + 83. 0.00422 1.36006 238. RY ( 1) C 7 + 84. 0.00375 0.80871 264. RY ( 1) O 8 + 85. 0.00347 1.73545 186. RY ( 1) C 5 + 86. 0.00335 1.23247 239. RY ( 2) C 7 + 87. 0.00325 0.75852 78. RY ( 1)Br 1 + 88. 0.00315 1.23564 290. RY ( 1) C 9 + 89. 0.00301 1.49797 213. RY ( 2) C 6 + 90. 0.00281 1.33392 187. RY ( 2) C 5 + 91. 0.00267 1.30341 342. RY ( 1) C 11 + 92. 0.00264 1.03380 265. RY ( 2) O 8 + 93. 0.00249 1.05183 110. RY ( 3) C 2 + 94. 0.00226 1.80463 214. RY ( 3) C 6 + 95. 0.00221 0.84309 188. RY ( 3) C 5 + 96. 0.00203 1.28288 135. RY ( 2) C 3 + 97. 0.00203 1.41082 291. RY ( 2) C 9 + 98. 0.00189 0.67706 240. RY ( 3) C 7 + 99. 0.00180 1.30793 161. RY ( 2) C 4 + 100. 0.00175 0.60590 136. RY ( 3) C 3 + 101. 0.00167 2.10721 215. RY ( 4) C 6 + 102. 0.00162 1.32753 316. RY ( 1) C 10 + 103. 0.00161 1.75309 292. RY ( 3) C 9 + 104. 0.00149 1.38960 343. RY ( 2) C 11 + 105. 0.00122 0.65262 388. RY ( 1) H 16 + 106. 0.00118 1.02817 79. RY ( 2)Br 1 + 107. 0.00102 0.73751 162. RY ( 3) C 4 + 108. 0.00096 1.12812 216. RY ( 5) C 6 + 109. 0.00093 1.72820 317. RY ( 2) C 10 + 110. 0.00088 0.88856 403. RY ( 1) H 19 + 111. 0.00085 1.94450 241. RY ( 4) C 7 + 112. 0.00082 0.63898 378. RY ( 1) H 14 + 113. 0.00081 0.77766 393. RY ( 1) H 17 + 114. 0.00078 1.63382 344. RY ( 3) C 11 + 115. 0.00072 1.73282 137. RY ( 4) C 3 + 116. 0.00068 1.55705 111. RY ( 4) C 2 + 117. 0.00065 2.18713 293. RY ( 4) C 9 + 118. 0.00065 0.85266 408. RY ( 1) H 20 + 119. 0.00063 1.16932 189. RY ( 4) C 5 + 120. 0.00063 2.16610 112. RY ( 5) C 2 + 121. 0.00060 1.97727 163. RY ( 4) C 4 + 122. 0.00056 0.59800 368. RY ( 1) H 12 + 123. 0.00053 1.15306 318. RY ( 3) C 10 + 124. 0.00051 1.53020 113. RY ( 6) C 2 + 125. 0.00050 2.89010 217. RY ( 6) C 6 + 126. 0.00046 0.75890 373. RY ( 1) H 13 + 127. 0.00043 2.99815 164. RY ( 5) C 4 + 128. 0.00042 2.30619 218. RY ( 7) C 6 + 129. 0.00042 1.91150 266. RY ( 3) O 8 + 130. 0.00040 2.27097 345. RY ( 4) C 11 + 131. 0.00040 1.60413 242. RY ( 5) C 7 + 132. 0.00040 0.89138 383. RY ( 1) H 15 + 133. 0.00038 1.67961 319. RY ( 4) C 10 + 134. 0.00036 3.00930 190. RY ( 5) C 5 + 135. 0.00035 1.76779 243. RY ( 6) C 7 + 136. 0.00035 2.72696 138. RY ( 5) C 3 + 137. 0.00035 0.87898 398. RY ( 1) H 18 + 138. 0.00034 2.80447 191. RY ( 6) C 5 + 139. 0.00032 1.87796 139. RY ( 6) C 3 + 140. 0.00031 2.25306 267. RY ( 4) O 8 + 141. 0.00028 2.62560 244. RY ( 7) C 7 + 142. 0.00028 1.81536 219. RY ( 8) C 6 + 143. 0.00027 3.22440 165. RY ( 6) C 4 + 144. 0.00027 1.49448 294. RY ( 5) C 9 + 145. 0.00026 3.53173 192. RY ( 7) C 5 + 146. 0.00026 3.52452 114. RY ( 7) C 2 + 147. 0.00026 3.53925 220. RY ( 9) C 6 + 148. 0.00025 1.79564 320. RY ( 5) C 10 + 149. 0.00024 2.88100 245. RY ( 8) C 7 + 150. 0.00024 2.02345 346. RY ( 5) C 11 + 151. 0.00024 3.17191 115. RY ( 8) C 2 + 152. 0.00023 1.90852 193. RY ( 8) C 5 + 153. 0.00022 0.83981 80. RY ( 3)Br 1 + 154. 0.00021 1.18225 116. RY ( 9) C 2 + 155. 0.00021 2.92201 295. RY ( 6) C 9 + 156. 0.00020 3.39206 194. RY ( 9) C 5 + 157. 0.00019 2.68551 321. RY ( 6) C 10 + 158. 0.00018 2.83774 195. RY (10) C 5 + 159. 0.00017 0.65892 81. RY ( 4)Br 1 + 160. 0.00016 2.22186 347. RY ( 6) C 11 + 161. 0.00016 2.49274 140. RY ( 7) C 3 + 162. 0.00015 0.86818 82. RY ( 5)Br 1 + 163. 0.00013 2.05829 246. RY ( 9) C 7 + 164. 0.00013 4.16770 268. RY ( 5) O 8 + 165. 0.00013 1.83089 141. RY ( 8) C 3 + 166. 0.00012 2.21809 369. RY ( 2) H 12 + 167. 0.00012 2.23157 379. RY ( 2) H 14 + 168. 0.00012 2.36496 389. RY ( 2) H 16 + 169. 0.00012 2.47284 409. RY ( 2) H 20 + 170. 0.00012 2.20786 374. RY ( 2) H 13 + 171. 0.00012 2.37895 384. RY ( 2) H 15 + 172. 0.00012 2.45447 404. RY ( 2) H 19 + 173. 0.00011 2.83711 296. RY ( 7) C 9 + 174. 0.00010 2.80105 322. RY ( 7) C 10 + 175. 0.00010 2.73900 348. RY ( 7) C 11 + 176. 0.00010 2.15389 380. RY ( 3) H 14 + 177. 0.00010 2.15974 370. RY ( 3) H 12 + 178. 0.00010 2.03675 375. RY ( 3) H 13 + 179. 0.00009 2.93863 221. RY (10) C 6 + 180. 0.00009 2.43533 399. RY ( 2) H 18 + 181. 0.00009 2.43723 394. RY ( 2) H 17 + 182. 0.00008 2.91796 222. RY (11) C 6 + 183. 0.00008 3.07528 196. RY (11) C 5 + 184. 0.00008 2.78890 269. RY ( 6) O 8 + 185. 0.00007 2.48701 142. RY ( 9) C 3 + 186. 0.00007 2.50594 166. RY ( 7) C 4 + 187. 0.00008 3.77097 323. RY ( 8) C 10 + 188. 0.00007 3.14008 349. RY ( 8) C 11 + 189. 0.00007 2.55435 371. RY ( 4) H 12 + 190. 0.00007 2.46335 400. RY ( 3) H 18 + 191. 0.00007 2.27576 385. RY ( 3) H 15 + 192. 0.00007 2.13671 223. RY (12) C 6 + 193. 0.00007 2.44286 410. RY ( 3) H 20 + 194. 0.00006 2.54227 270. RY ( 7) O 8 + 195. 0.00006 2.38773 405. RY ( 3) H 19 + 196. 0.00006 1.58634 297. RY ( 8) C 9 + 197. 0.00006 2.23999 117. RY (10) C 2 + 198. 0.00006 1.76033 167. RY ( 8) C 4 + 199. 0.00006 4.04878 247. RY (10) C 7 + 200. 0.00006 2.19638 271. RY ( 8) O 8 + 201. 0.00006 2.54222 381. RY ( 4) H 14 + 202. 0.00006 1.91130 350. RY ( 9) C 11 + 203. 0.00005 3.81607 197. RY (12) C 5 + 204. 0.00005 2.59901 376. RY ( 4) H 13 + 205. 0.00005 3.27347 224. RY (13) C 6 + 206. 0.00005 2.23425 351. RY (10) C 11 + 207. 0.00005 2.32725 390. RY ( 3) H 16 + 208. 0.00004 2.46497 395. RY ( 3) H 17 + 209. 0.00004 2.94679 143. RY (10) C 3 + 210. 0.00004 2.53700 168. RY ( 9) C 4 + 211. 0.00004 2.12635 324. RY ( 9) C 10 + 212. 0.00004 3.08221 198. RY (13) C 5 + 213. 0.00004 2.14135 298. RY ( 9) C 9 + 214. 0.00004 2.37718 352. RY (11) C 11 + 215. 0.00003 1.22498 83. RY ( 6)Br 1 + 216. 0.00003 2.39150 391. RY ( 4) H 16 + 217. 0.00003 2.26772 199. RY (14) C 5 + 218. 0.00003 3.25601 248. RY (11) C 7 + 219. 0.00003 1.68398 325. RY (10) C 10 + 220. 0.00003 3.27271 200. RY (15) C 5 + 221. 0.00003 2.74500 169. RY (10) C 4 + 222. 0.00003 2.87232 225. RY (14) C 6 + 223. 0.00003 2.46293 326. RY (11) C 10 + 224. 0.00002 4.28650 272. RY ( 9) O 8 + 225. 0.00002 2.93030 118. RY (11) C 2 + 226. 0.00002 2.77452 299. RY (10) C 9 + 227. 0.00002 2.74442 249. RY (12) C 7 + 228. 0.00002 2.05816 353. RY (12) C 11 + 229. 0.00002 2.22809 386. RY ( 4) H 15 + 230. 0.00002 2.46783 406. RY ( 4) H 19 + 231. 0.00002 1.18181 84. RY ( 7)Br 1 + 232. 0.00002 2.45588 411. RY ( 4) H 20 + 233. 0.00002 2.44052 170. RY (11) C 4 + 234. 0.00002 2.51803 396. RY ( 4) H 17 + 235. 0.00002 2.18207 300. RY (11) C 9 + 236. 0.00002 2.35294 401. RY ( 4) H 18 + 237. 0.00001 3.28764 226. RY (15) C 6 + 238. 0.00002 2.77020 250. RY (13) C 7 + 239. 0.00001 2.36777 171. RY (12) C 4 + 240. 0.00001 5.22381 273. RY (10) O 8 + 241. 0.00001 2.63722 119. RY (12) C 2 + 242. 0.00001 2.15250 201. RY (16) C 5 + 243. 0.00001 3.14424 227. RY (16) C 6 + 244. 0.00001 5.20265 274. RY (11) O 8 + 245. 0.00001 2.62825 251. RY (14) C 7 + 246. 0.00001 2.05847 327. RY (12) C 10 + 247. 0.00001 2.61294 354. RY (13) C 11 + 248. 0.00001 1.45203 85. RY ( 8)Br 1 + 249. 0.00001 0.90654 86. RY ( 9)Br 1 + 250. 0.00001 2.89594 120. RY (13) C 2 + 251. 0.00001 3.23232 144. RY (11) C 3 + 252. 0.00001 1.92049 172. RY (13) C 4 + 253. 0.00001 3.15618 301. RY (12) C 9 + 254. 0.00001 2.31882 328. RY (13) C 10 + 255. 0.00001 2.75587 355. RY (14) C 11 + 256. 0.00001 3.06351 382. RY ( 5) H 14 + 257. 0.00001 2.96241 202. RY (17) C 5 + 258. 0.00001 1.41037 87. RY (10)Br 1 + 259. 0.00001 2.27592 121. RY (14) C 2 + 260. 0.00001 2.34849 145. RY (12) C 3 + 261. 0.00001 3.18722 228. RY (17) C 6 + 262. 0.00001 2.13800 302. RY (13) C 9 + 263. 0.00001 3.57604 252. RY (15) C 7 + 264. 0.00001 3.03785 372. RY ( 5) H 12 + 265. 0.00000 3.34390 88. RY (11)Br 1 + 266. 0.00000 3.86109 122. RY (15) C 2 + 267. 0.00000 3.51077 146. RY (13) C 3 + 268. 0.00001 2.24097 173. RY (14) C 4 + 269. 0.00000 2.73125 253. RY (16) C 7 + 270. 0.00001 4.03664 275. RY (12) O 8 + 271. 0.00000 1.81839 89. RY (12)Br 1 + 272. 0.00000 2.67979 90. RY (13)Br 1 + 273. 0.00000 4.17591 123. RY (16) C 2 + 274. 0.00000 3.25666 147. RY (14) C 3 + 275. 0.00000 2.57563 91. RY (14)Br 1 + 276. 0.00000 2.04735 92. RY (15)Br 1 + 277. 0.00000 4.06401 93. RY (16)Br 1 + 278. 0.00000 2.67678 94. RY (17)Br 1 + 279. 0.00000 2.26183 95. RY (18)Br 1 + 280. 0.00000 2.85087 96. RY (19)Br 1 + 281. 0.00000 2.81293 97. RY (20)Br 1 + 282. 0.00000 2.28692 98. RY (21)Br 1 + 283. 0.00000 2.58325 124. RY (17) C 2 + 284. 0.00000 2.61350 148. RY (15) C 3 + 285. 0.00000 5.30228 174. RY (15) C 4 + 286. 0.00000 1.87066 99. RY (22)Br 1 + 287. 0.00000 2.50800 100. RY (23)Br 1 + 288. 0.00000 2.86535 101. RY (24)Br 1 + 289. 0.00000 4.00967 102. RY (25)Br 1 + 290. 0.00000 2.87539 103. RY (26)Br 1 + 291. 0.00000 2.78522 104. RY (27)Br 1 + 292. 0.00000 1.67799 105. RY (28)Br 1 + 293. 0.00000 2.39604 106. RY (29)Br 1 + 294. 0.00000 2.35817 107. RY (30)Br 1 + 295. 0.00000 7.06251 125. RY (18) C 2 + 296. 0.00000 9.14947 126. RY (19) C 2 + 297. 0.00000 5.33630 127. RY (20) C 2 + 298. 0.00000 3.24685 128. RY (21) C 2 + 299. 0.00000 2.75504 129. RY (22) C 2 + 300. 0.00000 4.36099 130. RY (23) C 2 + 301. 0.00000 3.76378 131. RY (24) C 2 + 302. 0.00000 3.27363 132. RY (25) C 2 + 303. 0.00000 3.17630 133. RY (26) C 2 + 304. 0.00000 3.20779 149. RY (16) C 3 + 305. 0.00000 11.82662 150. RY (17) C 3 + 306. 0.00000 3.27330 151. RY (18) C 3 + 307. 0.00000 2.83398 152. RY (19) C 3 + 308. 0.00000 3.87916 153. RY (20) C 3 + 309. 0.00000 5.69991 154. RY (21) C 3 + 310. 0.00000 4.15102 175. RY (16) C 4 + 311. 0.00000 3.37933 203. RY (18) C 5 + 312. 0.00000 4.11760 204. RY (19) C 5 + 313. 0.00000 3.23726 229. RY (18) C 6 + 314. 0.00000 3.65980 155. RY (22) C 3 + 315. 0.00000 4.53286 156. RY (23) C 3 + 316. 0.00000 5.85089 157. RY (24) C 3 + 317. 0.00000 4.26131 176. RY (17) C 4 + 318. 0.00000 3.03586 158. RY (25) C 3 + 319. 0.00000 3.29602 159. RY (26) C 3 + 320. 0.00000 3.88600 177. RY (18) C 4 + 321. 0.00000 10.77812 178. RY (19) C 4 + 322. 0.00000 3.39505 179. RY (20) C 4 + 323. 0.00000 3.28321 180. RY (21) C 4 + 324. 0.00000 5.69756 181. RY (22) C 4 + 325. 0.00000 3.24581 182. RY (23) C 4 + 326. 0.00000 3.19020 183. RY (24) C 4 + 327. 0.00000 3.35307 184. RY (25) C 4 + 328. 0.00000 4.23578 185. RY (26) C 4 + 329. 0.00000 2.68879 205. RY (20) C 5 + 330. 0.00000 5.97934 206. RY (21) C 5 + 331. 0.00000 3.36550 207. RY (22) C 5 + 332. 0.00000 3.64790 208. RY (23) C 5 + 333. 0.00000 7.45349 230. RY (19) C 6 + 334. 0.00000 3.41177 254. RY (17) C 7 + 335. 0.00000 3.94974 231. RY (20) C 6 + 336. 0.00000 4.10937 255. RY (18) C 7 + 337. 0.00000 5.01974 276. RY (13) O 8 + 338. 0.00000 7.98350 209. RY (24) C 5 + 339. 0.00000 3.64066 210. RY (25) C 5 + 340. 0.00000 11.54587 211. RY (26) C 5 + 341. 0.00000 2.91788 232. RY (21) C 6 + 342. 0.00000 3.74074 233. RY (22) C 6 + 343. 0.00000 8.34956 234. RY (23) C 6 + 344. 0.00000 3.47627 235. RY (24) C 6 + 345. 0.00000 4.01139 236. RY (25) C 6 + 346. 0.00000 10.18778 237. RY (26) C 6 + 347. 0.00000 3.20596 256. RY (19) C 7 + 348. 0.00000 5.79252 257. RY (20) C 7 + 349. 0.00000 6.05377 258. RY (21) C 7 + 350. 0.00000 4.55787 277. RY (14) O 8 + 351. 0.00000 4.70326 303. RY (14) C 9 + 352. 0.00000 3.05719 304. RY (15) C 9 + 353. 0.00000 3.12523 329. RY (14) C 10 + 354. 0.00000 3.42489 356. RY (15) C 11 + 355. 0.00001 3.01926 377. RY ( 5) H 13 + 356. 0.00001 2.57099 387. RY ( 5) H 15 + 357. 0.00000 4.43168 259. RY (22) C 7 + 358. 0.00000 3.06746 260. RY (23) C 7 + 359. 0.00000 7.43491 261. RY (24) C 7 + 360. 0.00000 3.19378 262. RY (25) C 7 + 361. 0.00000 6.51725 263. RY (26) C 7 + 362. 0.00000 5.40610 278. RY (15) O 8 + 363. 0.00000 8.02585 279. RY (16) O 8 + 364. 0.00000 20.21709 280. RY (17) O 8 + 365. 0.00000 6.00474 281. RY (18) O 8 + 366. 0.00000 15.52493 282. RY (19) O 8 + 367. 0.00000 7.12470 283. RY (20) O 8 + 368. 0.00000 5.23195 284. RY (21) O 8 + 369. 0.00000 12.03158 285. RY (22) O 8 + 370. 0.00000 5.51496 286. RY (23) O 8 + 371. 0.00000 6.08399 287. RY (24) O 8 + 372. 0.00000 4.50010 288. RY (25) O 8 + 373. 0.00000 5.40279 289. RY (26) O 8 + 374. 0.00000 3.72851 305. RY (16) C 9 + 375. 0.00000 4.94965 306. RY (17) C 9 + 376. 0.00000 4.96328 307. RY (18) C 9 + 377. 0.00000 1.80186 308. RY (19) C 9 + 378. 0.00000 4.25088 330. RY (15) C 10 + 379. 0.00000 3.62843 331. RY (16) C 10 + 380. 0.00000 2.63670 392. RY ( 5) H 16 + 381. 0.00000 2.30446 397. RY ( 5) H 17 + 382. 0.00001 2.32034 407. RY ( 5) H 19 + 383. 0.00000 2.33579 412. RY ( 5) H 20 + 384. 0.00000 2.79700 357. RY (16) C 11 + 385. 0.00000 7.06807 309. RY (20) C 9 + 386. 0.00000 5.91841 310. RY (21) C 9 + 387. 0.00000 5.31251 311. RY (22) C 9 + 388. 0.00000 3.10204 312. RY (23) C 9 + 389. 0.00000 5.24718 313. RY (24) C 9 + 390. 0.00000 3.18568 314. RY (25) C 9 + 391. 0.00000 3.34521 315. RY (26) C 9 + 392. 0.00000 3.06213 332. RY (17) C 10 + 393. 0.00000 3.23088 333. RY (18) C 10 + 394. 0.00000 10.17531 334. RY (19) C 10 + 395. 0.00000 2.66215 335. RY (20) C 10 + 396. 0.00000 5.26499 336. RY (21) C 10 + 397. 0.00000 3.27154 337. RY (22) C 10 + 398. 0.00000 3.33917 338. RY (23) C 10 + 399. 0.00000 3.44484 339. RY (24) C 10 + 400. 0.00000 4.08540 358. RY (17) C 11 + 401. 0.00000 3.10345 359. RY (18) C 11 + 402. 0.00000 2.34536 402. RY ( 5) H 18 + 403. 0.00000 7.63006 340. RY (25) C 10 + 404. 0.00000 3.77555 341. RY (26) C 10 + 405. 0.00000 10.66814 360. RY (19) C 11 + 406. 0.00000 3.28587 361. RY (20) C 11 + 407. 0.00000 3.21354 362. RY (21) C 11 + 408. 0.00000 5.55772 363. RY (22) C 11 + 409. 0.00000 5.68645 364. RY (23) C 11 + 410. 0.00000 5.47784 365. RY (24) C 11 + 411. 0.00000 3.81647 366. RY (25) C 11 + 412. 0.00000 3.77347 367. RY (26) C 11 + + NBO analysis completed in 12.84 CPU seconds (13 wall seconds) + Maximum scratch memory used by NBO was 2110326 words (16.10 MB) + Maximum scratch memory used by G16NBO was 265892 words (2.03 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2188376.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2188376.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr43_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 412 NBsUse= 412 ICharg= 0 Multip= 1 NE= 106 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 412 LenBuf= 2048 NRI=1 N= 412 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 169744 LenBuf= 2048 NRI=1 N= 412 412 + Store file 10524 Len= 169744. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -2997.83244588 dipole= 1.444494166134 0.426990959459 -0.085344016113 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C9H9Br1O1\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr43_wb97xd_popnc + reated by GaussianPrep\\0,1\Br,0,3.001159,-0.254439,-0.027323\C,0,1.15 + 8595,0.191327,0.010306\C,0,0.780986,1.524508,0.058661\C,0,-0.569136,1. + 822566,0.078626\C,0,-1.547533,0.83566,0.058941\C,0,-1.130991,-0.495298 + ,0.020687\C,0,0.222553,-0.820393,-0.009521\O,0,-1.991688,-1.541486,-0. + 013253\C,0,-3.352834,-1.264637,0.282233\C,0,-3.837664,-0.013268,-0.420 + 85\C,0,-3.015786,1.176702,0.057574\H,0,1.523788,2.309056,0.073429\H,0, + -0.879203,2.861374,0.102313\H,0,0.511954,-1.86117,-0.04546\H,0,-3.9026 + 05,-2.149099,-0.035318\H,0,-3.466004,-1.158178,1.368123\H,0,-3.72434,- + 0.145424,-1.499687\H,0,-4.899073,0.133675,-0.215463\H,0,-3.329252,1.45 + 4899,1.068814\H,0,-3.191457,2.049106,-0.574362\\Version=ES64L-G16RevC. + 01\State=1-A\HF=-2997.8324459\RMSD=6.858e-09\Dipole=-1.4444941,0.42699 + 11,0.085344\Quadrupole=4.1046583,-0.1384779,-3.9661804,-0.1394063,-0.5 + 247357,-0.1584242\PG=C01 [X(C9H9Br1O1)]\\@ + The archive entry for this job was punched. + + + THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES + OF THE UNIVERSE WERE ACCIDENT AND ERROR. + + -- FRANK HERBERT IN DUNE + Job cpu time: 0 days 0 hours 45 minutes 57.3 seconds. + Elapsed time: 0 days 0 hours 1 minutes 56.5 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 04:04:51 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr47_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr47_wb97xd_popn.log new file mode 100644 index 0000000..3a9aa99 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr47_wb97xd_popn.log @@ -0,0 +1,5068 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr47_wb97xd_popn.com + Output=arbr47_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2191974.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2191975. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr47_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr47_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O -4.17553 -1.58103 0.48728 + C -3.31794 -0.82264 0.12645 + C -3.43773 0.67027 0.38728 + O -2.49013 1.46664 -0.29675 + C -1.20055 1.03303 -0.19448 + C -0.18853 1.96231 -0.02133 + C 1.1267 1.53679 0.05623 + C 1.41022 0.18308 -0.02733 + Br 3.20565 -0.40706 0.10295 + C 0.40045 -0.74658 -0.20725 + C -0.91619 -0.32372 -0.30933 + C -2.05791 -1.25916 -0.5863 + H -4.42541 1.00633 0.07619 + H -3.34903 0.8202 1.47048 + H -0.44002 3.01172 0.05423 + H 1.92393 2.25399 0.19351 + H 0.636 -1.80034 -0.28287 + H -1.83598 -2.29266 -0.32463 + H -2.29305 -1.23753 -1.65815 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 -4.175534 -1.581028 0.487284 + 2 6 0 -3.317935 -0.822637 0.126449 + 3 6 0 -3.437733 0.670273 0.387283 + 4 8 0 -2.490127 1.466638 -0.296746 + 5 6 0 -1.200551 1.033028 -0.194482 + 6 6 0 -0.188530 1.962311 -0.021326 + 7 6 0 1.126695 1.536791 0.056234 + 8 6 0 1.410215 0.183084 -0.027332 + 9 35 0 3.205651 -0.407056 0.102950 + 10 6 0 0.400452 -0.746576 -0.207247 + 11 6 0 -0.916190 -0.323723 -0.309332 + 12 6 0 -2.057913 -1.259155 -0.586299 + 13 1 0 -4.425410 1.006333 0.076188 + 14 1 0 -3.349032 0.820197 1.470481 + 15 1 0 -0.440022 3.011724 0.054228 + 16 1 0 1.923928 2.253991 0.193511 + 17 1 0 0.636002 -1.800343 -0.282868 + 18 1 0 -1.835980 -2.292657 -0.324631 + 19 1 0 -2.293051 -1.237529 -1.658147 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 C 1.200348 0.000000 + 3 C 2.371225 1.520252 0.000000 + 4 O 3.569813 2.470858 1.414231 0.000000 + 5 C 4.018534 2.833691 2.339877 1.364361 0.000000 + 6 C 5.358184 4.191772 3.520461 2.370421 1.384824 + 7 C 6.166055 5.032551 4.657730 3.634683 2.394308 + 8 C 5.880265 4.836375 4.889975 4.114944 2.750717 + 9 Br 7.483837 6.536852 6.736174 6.009357 4.645097 + 10 C 4.703013 3.734105 4.134319 3.641672 2.393818 + 11 C 3.583118 2.491425 2.798478 2.383868 1.390980 + 12 C 2.395934 1.512023 2.564071 2.774995 2.478446 + 13 H 2.631706 2.138728 1.088679 2.023927 3.236308 + 14 H 2.723172 2.122803 1.097116 2.068501 2.726421 + 15 H 5.935904 4.794781 3.818323 2.591024 2.134361 + 16 H 7.210902 6.078426 5.594025 4.510450 3.376930 + 17 H 4.877716 4.093540 4.811275 4.521730 3.377681 + 18 H 2.576652 2.135561 3.442585 3.815886 3.388346 + 19 H 2.874823 2.099358 3.022216 3.033937 2.913984 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.384521 0.000000 + 8 C 2.392001 1.385601 0.000000 + 9 Br 4.141233 2.846539 1.894421 0.000000 + 10 C 2.778405 2.410522 1.384290 2.842646 0.000000 + 11 C 2.416276 2.787208 2.397611 4.143247 1.386641 + 12 C 3.767178 4.286244 3.797421 5.376453 2.539680 + 13 H 4.344486 5.577424 5.894317 7.760894 5.142176 + 14 H 3.676776 4.748235 5.029890 6.807361 4.396383 + 15 H 1.081769 2.151751 3.381011 4.998136 3.859998 + 16 H 2.143294 1.081111 2.145071 2.955027 3.388951 + 17 H 3.860806 3.390020 2.144455 2.948423 1.082417 + 18 H 4.572837 4.856663 4.093344 5.399663 2.721355 + 19 H 4.164993 4.725528 4.288575 5.833256 3.098565 + 11 12 13 14 15 + 11 C 0.000000 + 12 C 1.501757 0.000000 + 13 H 3.772572 3.343107 0.000000 + 14 H 3.224129 3.197036 1.771239 0.000000 + 15 H 3.388823 4.611752 4.461546 3.907800 0.000000 + 16 H 3.868298 5.367062 6.471824 5.611642 2.486326 + 17 H 2.142524 2.764441 5.798641 5.081531 4.942413 + 18 H 2.173235 1.088968 4.212973 3.898925 5.498062 + 19 H 2.133094 1.097550 3.548209 3.890713 4.941872 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.280574 0.000000 + 18 H 5.922617 2.520875 0.000000 + 19 H 5.779469 3.284433 1.760816 0.000000 + Stoichiometry C9H7BrO2 + Framework group C1[X(C9H7BrO2)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 4.175534 -1.581028 -0.487284 + 2 6 0 3.317935 -0.822637 -0.126449 + 3 6 0 3.437733 0.670273 -0.387283 + 4 8 0 2.490127 1.466638 0.296746 + 5 6 0 1.200551 1.033028 0.194482 + 6 6 0 0.188530 1.962311 0.021326 + 7 6 0 -1.126695 1.536791 -0.056234 + 8 6 0 -1.410215 0.183084 0.027332 + 9 35 0 -3.205651 -0.407056 -0.102950 + 10 6 0 -0.400452 -0.746576 0.207247 + 11 6 0 0.916190 -0.323723 0.309332 + 12 6 0 2.057913 -1.259155 0.586299 + 13 1 0 4.425410 1.006333 -0.076188 + 14 1 0 3.349032 0.820197 -1.470481 + 15 1 0 0.440022 3.011724 -0.054228 + 16 1 0 -1.923928 2.253991 -0.193511 + 17 1 0 -0.636002 -1.800343 0.282868 + 18 1 0 1.835980 -2.292657 0.324631 + 19 1 0 2.293051 -1.237529 1.658147 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.9361063 0.3082250 0.2714253 + Standard basis: def2TZVP (5D, 7F) + There are 493 symmetry adapted cartesian basis functions of A symmetry. + There are 431 symmetry adapted basis functions of A symmetry. + 431 basis functions, 731 primitive gaussians, 493 cartesian basis functions + 56 alpha electrons 56 beta electrons + nuclear repulsion energy 908.8638546998 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 908.8527924377 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 13695 NPrTT= 45780 LenC2= 12865 LenP2D= 32001. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 431 RedAO= T EigKep= 7.27D-06 NBF= 431 + NBsUse= 431 1.00D-06 EigRej= -1.00D+00 NBFU= 431 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3071.84574776 A.U. after 22 cycles + NFock= 22 Conv=0.73D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13351 -62.68192 -56.47309 -56.46951 -56.46945 + Alpha occ. eigenvalues -- -19.29919 -19.25813 -10.39573 -10.36317 -10.36181 + Alpha occ. eigenvalues -- -10.35283 -10.32111 -10.31808 -10.31349 -10.31158 + Alpha occ. eigenvalues -- -10.30688 -8.82309 -6.64471 -6.63319 -6.63301 + Alpha occ. eigenvalues -- -2.74863 -2.74520 -2.74508 -2.73576 -2.73576 + Alpha occ. eigenvalues -- -1.19726 -1.16970 -0.99596 -0.92816 -0.91122 + Alpha occ. eigenvalues -- -0.86235 -0.84657 -0.79603 -0.73112 -0.71764 + Alpha occ. eigenvalues -- -0.65592 -0.63628 -0.60782 -0.60224 -0.56457 + Alpha occ. eigenvalues -- -0.55981 -0.54687 -0.53882 -0.52939 -0.51362 + Alpha occ. eigenvalues -- -0.50407 -0.48964 -0.46616 -0.46329 -0.44105 + Alpha occ. eigenvalues -- -0.42820 -0.38880 -0.37853 -0.36073 -0.34191 + Alpha occ. eigenvalues -- -0.31413 + Alpha virt. eigenvalues -- 0.02442 0.04234 0.04422 0.06905 0.10524 + Alpha virt. eigenvalues -- 0.13481 0.14059 0.15320 0.15933 0.17276 + Alpha virt. eigenvalues -- 0.17838 0.18525 0.19831 0.20955 0.21802 + Alpha virt. eigenvalues -- 0.22784 0.23483 0.25312 0.26238 0.27060 + Alpha virt. eigenvalues -- 0.27152 0.28102 0.28342 0.29081 0.30206 + Alpha virt. eigenvalues -- 0.30577 0.32367 0.33135 0.34491 0.35126 + Alpha virt. eigenvalues -- 0.35358 0.35890 0.36645 0.37058 0.37297 + Alpha virt. eigenvalues -- 0.38695 0.39250 0.40555 0.41567 0.42085 + Alpha virt. eigenvalues -- 0.43204 0.44381 0.44557 0.45752 0.46277 + Alpha virt. eigenvalues -- 0.46762 0.47636 0.48348 0.49038 0.49300 + Alpha virt. eigenvalues -- 0.49945 0.50569 0.51263 0.52087 0.52700 + Alpha virt. eigenvalues -- 0.52961 0.54666 0.56125 0.57091 0.57420 + Alpha virt. eigenvalues -- 0.60139 0.60653 0.61292 0.62726 0.63442 + Alpha virt. eigenvalues -- 0.65134 0.66316 0.66636 0.68251 0.70027 + Alpha virt. eigenvalues -- 0.71909 0.73086 0.74350 0.74926 0.76680 + Alpha virt. eigenvalues -- 0.77830 0.77974 0.79644 0.80153 0.81595 + Alpha virt. eigenvalues -- 0.85058 0.85908 0.86919 0.88092 0.88971 + Alpha virt. eigenvalues -- 0.89190 0.91272 0.92082 0.92905 0.94962 + Alpha virt. eigenvalues -- 0.96546 0.97928 0.98411 0.99931 1.01007 + Alpha virt. eigenvalues -- 1.03031 1.03970 1.04313 1.05883 1.07030 + Alpha virt. eigenvalues -- 1.10164 1.11232 1.11710 1.13164 1.15980 + Alpha virt. eigenvalues -- 1.16642 1.17436 1.18908 1.22805 1.23755 + Alpha virt. eigenvalues -- 1.25557 1.27347 1.27740 1.29519 1.29983 + Alpha virt. eigenvalues -- 1.30990 1.31911 1.34585 1.35934 1.37766 + Alpha virt. eigenvalues -- 1.39866 1.42572 1.43298 1.44744 1.44835 + Alpha virt. eigenvalues -- 1.46320 1.48747 1.49570 1.50041 1.52202 + Alpha virt. eigenvalues -- 1.54826 1.55878 1.56747 1.57024 1.58815 + Alpha virt. eigenvalues -- 1.60243 1.61436 1.61824 1.62914 1.63958 + Alpha virt. eigenvalues -- 1.65106 1.66403 1.66792 1.68163 1.68931 + Alpha virt. eigenvalues -- 1.70201 1.70526 1.71204 1.72573 1.73821 + Alpha virt. eigenvalues -- 1.75646 1.76207 1.77391 1.78672 1.80537 + Alpha virt. eigenvalues -- 1.81259 1.82030 1.84642 1.86369 1.88207 + Alpha virt. eigenvalues -- 1.90071 1.91851 1.93675 1.96366 1.96699 + Alpha virt. eigenvalues -- 1.97731 1.99325 2.00893 2.01143 2.03642 + Alpha virt. eigenvalues -- 2.03801 2.07550 2.08194 2.10332 2.11589 + Alpha virt. eigenvalues -- 2.14282 2.15842 2.18033 2.22147 2.22702 + Alpha virt. eigenvalues -- 2.25145 2.25218 2.26733 2.26829 2.28755 + Alpha virt. eigenvalues -- 2.31306 2.33457 2.35659 2.36914 2.40025 + Alpha virt. eigenvalues -- 2.42077 2.44181 2.48288 2.49157 2.51680 + Alpha virt. eigenvalues -- 2.53580 2.55103 2.57165 2.59494 2.60019 + Alpha virt. eigenvalues -- 2.62343 2.63322 2.65100 2.68919 2.69878 + Alpha virt. eigenvalues -- 2.70620 2.72321 2.73301 2.75518 2.76500 + Alpha virt. eigenvalues -- 2.78674 2.80013 2.80243 2.81202 2.81915 + Alpha virt. eigenvalues -- 2.84910 2.86568 2.87731 2.88587 2.90888 + Alpha virt. eigenvalues -- 2.91550 2.91663 2.94212 2.96024 2.96630 + Alpha virt. eigenvalues -- 2.98588 3.00246 3.01464 3.02166 3.04164 + Alpha virt. eigenvalues -- 3.05331 3.06831 3.08532 3.10454 3.10693 + Alpha virt. eigenvalues -- 3.11801 3.14051 3.15833 3.16553 3.18037 + Alpha virt. eigenvalues -- 3.19568 3.20747 3.22510 3.23944 3.25494 + Alpha virt. eigenvalues -- 3.26563 3.27279 3.28733 3.29298 3.30090 + Alpha virt. eigenvalues -- 3.32205 3.33975 3.34931 3.36439 3.36923 + Alpha virt. eigenvalues -- 3.37780 3.39567 3.40602 3.42425 3.44520 + Alpha virt. eigenvalues -- 3.45139 3.46935 3.48457 3.49339 3.51499 + Alpha virt. eigenvalues -- 3.51543 3.52845 3.53491 3.54101 3.55610 + Alpha virt. eigenvalues -- 3.56179 3.58519 3.60063 3.61451 3.64553 + Alpha virt. eigenvalues -- 3.67902 3.68578 3.70560 3.73126 3.74399 + Alpha virt. eigenvalues -- 3.76043 3.78950 3.79941 3.83041 3.84480 + Alpha virt. eigenvalues -- 3.89758 3.91010 3.94897 3.96201 3.99509 + Alpha virt. eigenvalues -- 4.00124 4.02029 4.06002 4.09589 4.10211 + Alpha virt. eigenvalues -- 4.11031 4.12968 4.14691 4.17792 4.19664 + Alpha virt. eigenvalues -- 4.22754 4.24909 4.26222 4.28532 4.28806 + Alpha virt. eigenvalues -- 4.31409 4.32144 4.33527 4.34821 4.37878 + Alpha virt. eigenvalues -- 4.39655 4.41859 4.46028 4.46853 4.49116 + Alpha virt. eigenvalues -- 4.49956 4.56232 4.58900 4.62201 4.65168 + Alpha virt. eigenvalues -- 4.66400 4.69310 4.72299 4.77082 4.78387 + Alpha virt. eigenvalues -- 4.85561 4.89168 4.92320 4.93603 4.97789 + Alpha virt. eigenvalues -- 5.00180 5.05100 5.14702 5.22155 5.25830 + Alpha virt. eigenvalues -- 5.27613 5.28787 5.39521 5.46944 5.50801 + Alpha virt. eigenvalues -- 5.52763 5.59814 5.64668 5.69645 5.78915 + Alpha virt. eigenvalues -- 6.02075 6.02222 6.10442 6.23303 6.40108 + Alpha virt. eigenvalues -- 6.47029 6.47679 6.55647 6.63369 6.67850 + Alpha virt. eigenvalues -- 6.79820 6.88983 6.90768 7.05020 7.08179 + Alpha virt. eigenvalues -- 7.17165 7.31548 7.44960 7.86065 22.15128 + Alpha virt. eigenvalues -- 22.56519 22.65755 22.79386 22.86489 22.98339 + Alpha virt. eigenvalues -- 23.02465 23.19159 23.52728 43.98767 44.36392 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 7.806218 0.651396 -0.080805 0.003804 0.003644 -0.000135 + 2 C 0.651396 4.753492 0.304387 -0.047272 -0.020674 0.003267 + 3 C -0.080805 0.304387 4.964332 0.246469 -0.056560 -0.000275 + 4 O 0.003804 -0.047272 0.246469 7.944052 0.302045 -0.032080 + 5 C 0.003644 -0.020674 -0.056560 0.302045 5.104393 0.269243 + 6 C -0.000135 0.003267 -0.000275 -0.032080 0.269243 5.310779 + 7 C 0.000013 -0.000431 0.000929 0.004327 0.112253 0.249518 + 8 C -0.000073 0.000287 -0.000960 -0.000086 -0.151198 0.138545 + 9 Br -0.000000 0.000029 -0.000026 0.000003 -0.004134 0.021433 + 10 C -0.000545 -0.004278 0.001666 0.005834 0.099058 -0.192240 + 11 C 0.015975 0.019987 0.061398 -0.111395 0.239877 0.085001 + 12 C -0.119172 0.295557 -0.241638 0.059729 -0.074241 0.002242 + 13 H 0.004706 -0.020842 0.389245 -0.025037 0.002235 -0.002104 + 14 H 0.003936 -0.044874 0.391666 -0.041064 0.018311 0.009704 + 15 H -0.000004 0.000297 -0.000059 0.007862 -0.073738 0.451811 + 16 H 0.000000 -0.000014 0.000047 -0.000132 0.016499 -0.065484 + 17 H 0.000030 -0.000297 0.000085 -0.000163 0.012658 -0.005125 + 18 H 0.009926 -0.025362 0.011212 -0.000412 0.005957 0.000088 + 19 H 0.002607 -0.007650 0.004525 -0.000860 0.002481 0.002582 + 7 8 9 10 11 12 + 1 O 0.000013 -0.000073 -0.000000 -0.000545 0.015975 -0.119172 + 2 C -0.000431 0.000287 0.000029 -0.004278 0.019987 0.295557 + 3 C 0.000929 -0.000960 -0.000026 0.001666 0.061398 -0.241638 + 4 O 0.004327 -0.000086 0.000003 0.005834 -0.111395 0.059729 + 5 C 0.112253 -0.151198 -0.004134 0.099058 0.239877 -0.074241 + 6 C 0.249518 0.138545 0.021433 -0.192240 0.085001 0.002242 + 7 C 5.188694 0.299445 -0.087413 0.104393 -0.141588 -0.002719 + 8 C 0.299445 4.940681 0.365039 0.294106 0.095796 0.012882 + 9 Br -0.087413 0.365039 34.842413 -0.085428 0.022809 -0.000880 + 10 C 0.104393 0.294106 -0.085428 5.449792 0.215870 -0.053847 + 11 C -0.141588 0.095796 0.022809 0.215870 5.499304 0.025678 + 12 C -0.002719 0.012882 -0.000880 -0.053847 0.025678 5.495262 + 13 H 0.000102 -0.000050 0.000000 0.000306 -0.000226 0.007762 + 14 H -0.001239 0.000425 0.000003 -0.002645 -0.014400 0.009949 + 15 H -0.055655 0.012793 -0.000189 -0.005375 0.018808 -0.000535 + 16 H 0.457507 -0.071938 -0.004945 0.019926 -0.006729 0.000098 + 17 H 0.016311 -0.048953 -0.004186 0.430342 -0.053959 -0.001861 + 18 H 0.000052 0.000690 -0.000008 0.000832 -0.026347 0.383972 + 19 H -0.000354 -0.000013 0.000000 -0.008935 -0.015826 0.345604 + 13 14 15 16 17 18 + 1 O 0.004706 0.003936 -0.000004 0.000000 0.000030 0.009926 + 2 C -0.020842 -0.044874 0.000297 -0.000014 -0.000297 -0.025362 + 3 C 0.389245 0.391666 -0.000059 0.000047 0.000085 0.011212 + 4 O -0.025037 -0.041064 0.007862 -0.000132 -0.000163 -0.000412 + 5 C 0.002235 0.018311 -0.073738 0.016499 0.012658 0.005957 + 6 C -0.002104 0.009704 0.451811 -0.065484 -0.005125 0.000088 + 7 C 0.000102 -0.001239 -0.055655 0.457507 0.016311 0.000052 + 8 C -0.000050 0.000425 0.012793 -0.071938 -0.048953 0.000690 + 9 Br 0.000000 0.000003 -0.000189 -0.004945 -0.004186 -0.000008 + 10 C 0.000306 -0.002645 -0.005375 0.019926 0.430342 0.000832 + 11 C -0.000226 -0.014400 0.018808 -0.006729 -0.053959 -0.026347 + 12 C 0.007762 0.009949 -0.000535 0.000098 -0.001861 0.383972 + 13 H 0.518024 -0.020987 -0.000149 -0.000000 -0.000000 -0.000336 + 14 H -0.020987 0.571740 -0.000004 -0.000001 -0.000028 -0.000378 + 15 H -0.000149 -0.000004 0.517707 -0.007594 0.000031 0.000013 + 16 H -0.000000 -0.000001 -0.007594 0.520905 0.000079 -0.000000 + 17 H -0.000000 -0.000028 0.000031 0.000079 0.513615 0.002759 + 18 H -0.000336 -0.000378 0.000013 -0.000000 0.002759 0.508834 + 19 H -0.000632 0.000309 0.000031 -0.000002 -0.000151 -0.013447 + 19 + 1 O 0.002607 + 2 C -0.007650 + 3 C 0.004525 + 4 O -0.000860 + 5 C 0.002481 + 6 C 0.002582 + 7 C -0.000354 + 8 C -0.000013 + 9 Br 0.000000 + 10 C -0.008935 + 11 C -0.015826 + 12 C 0.345604 + 13 H -0.000632 + 14 H 0.000309 + 15 H 0.000031 + 16 H -0.000002 + 17 H -0.000151 + 18 H -0.013447 + 19 H 0.550339 + Mulliken charges: + 1 + 1 O -0.301520 + 2 C 0.142996 + 3 C 0.004362 + 4 O -0.315623 + 5 C 0.191891 + 6 C -0.246768 + 7 C -0.144145 + 8 C 0.112582 + 9 Br -0.064519 + 10 C -0.268831 + 11 C 0.069967 + 12 C -0.143841 + 13 H 0.147982 + 14 H 0.119578 + 15 H 0.133951 + 16 H 0.141779 + 17 H 0.138811 + 18 H 0.141955 + 19 H 0.139392 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O -0.301520 + 2 C 0.142996 + 3 C 0.271922 + 4 O -0.315623 + 5 C 0.191891 + 6 C -0.112817 + 7 C -0.002366 + 8 C 0.112582 + 9 Br -0.064519 + 10 C -0.130019 + 11 C 0.069967 + 12 C 0.137506 + Electronic spatial extent (au): = 3525.0494 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0040 Y= 1.2620 Z= 0.4364 Tot= 1.3353 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -91.6014 YY= -79.3709 ZZ= -81.6823 + XY= 5.6149 XZ= 2.3116 YZ= -3.8610 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.3832 YY= 4.8473 ZZ= 2.5359 + XY= 5.6149 XZ= 2.3116 YZ= -3.8610 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -118.4795 YYY= -2.9217 ZZZ= -3.6905 XYY= -47.4510 + XXY= 38.0028 XXZ= 9.0305 XZZ= -18.9113 YZZ= -6.6573 + YYZ= -0.4236 XYZ= -10.7023 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3373.1525 YYYY= -655.3268 ZZZZ= -137.9214 XXXY= 253.0503 + XXXZ= 70.3033 YYYX= 44.3172 YYYZ= -6.2253 ZZZX= 6.6461 + ZZZY= 0.5907 XXYY= -717.4923 XXZZ= -552.0260 YYZZ= -145.1911 + XXYZ= -39.1011 YYXZ= 10.4461 ZZXY= 11.6563 + N-N= 9.088527924377D+02 E-N=-9.130542803384D+03 KE= 3.066013453870D+03 + There are a total of 437694 grid points. + ElSum from density= 111.9999920073 + ElSum from atomic densities= 111.9999727030 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 O 0.000000 4.124696 4.124696 -0.078515 0.069453 0.032204 + 2 C 0.000000 2.916360 2.916360 -0.034596 0.032428 0.022032 + 3 C 0.000000 2.987427 2.987427 -0.031709 0.037570 0.033603 + 4 O 0.000000 4.072216 4.072216 -0.030037 -0.107730 -0.070090 + 5 C 0.000000 2.967232 2.967232 0.113422 0.040294 0.014483 + 6 C 0.000000 3.023342 3.023342 0.011993 0.062986 0.004794 + 7 C 0.000000 3.021570 3.021570 -0.027456 0.053971 -0.005169 + 8 C 0.000000 3.002374 3.002374 -0.054458 -0.016770 -0.003985 + 9 Br 0.000000 17.521671 17.521671 0.052956 0.019939 0.003402 + 10 C 0.000000 3.022990 3.022990 0.010659 -0.055332 0.009955 + 11 C 0.000000 3.006973 3.006973 0.046006 -0.049502 0.018591 + 12 C 0.000000 3.026462 3.026462 -0.007365 -0.005334 0.001010 + 13 H 0.000000 0.468764 0.468764 0.147383 0.056469 0.045444 + 14 H 0.000000 0.473759 0.473759 -0.003248 0.027070 -0.151229 + 15 H 0.000000 0.472523 0.472523 0.028453 0.161952 -0.011800 + 16 H 0.000000 0.474531 0.474531 -0.103426 0.122798 -0.020001 + 17 H 0.000000 0.475541 0.475541 -0.018001 -0.155947 0.013044 + 18 H 0.000000 0.471934 0.471934 -0.036548 -0.149822 -0.034260 + 19 H 0.000000 0.469630 0.469630 0.033193 -0.003396 0.157357 + Tot 0.000000 55.999996 55.999996 0.018706 0.141098 0.059384 + + Dip from Atomic Chgs -0.017107 0.355384 0.112282 + Total Dipole 0.001599 0.496482 0.171666 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 O -0.249393 0.000000 -0.078515 0.069453 0.032204 -0.300296 + 2 C 0.167280 0.000000 -0.034596 0.032428 0.022032 0.191462 + 3 C 0.025146 0.000000 -0.031709 0.037570 0.033603 -0.046231 + 4 O -0.144432 0.000000 -0.030037 -0.107730 -0.070090 -0.224975 + 5 C 0.065536 0.000000 0.113422 0.040294 0.014483 0.084792 + 6 C -0.046683 0.000000 0.011993 0.062986 0.004794 -0.097132 + 7 C -0.043141 0.000000 -0.027456 0.053971 -0.005169 -0.096866 + 8 C -0.004748 0.000000 -0.054458 -0.016770 -0.003985 -0.026133 + 9 Br -0.043342 0.000000 0.052956 0.019939 0.003402 -0.028337 + 10 C -0.045980 0.000000 0.010659 -0.055332 0.009955 -0.097326 + 11 C -0.013945 0.000000 0.046006 -0.049502 0.018591 -0.022841 + 12 C -0.052924 0.000000 -0.007365 -0.005334 0.001010 -0.146224 + 13 H 0.062472 0.000000 0.147383 0.056469 0.045444 0.129161 + 14 H 0.052482 0.000000 -0.003248 0.027070 -0.151229 0.117469 + 15 H 0.054953 0.000000 0.028453 0.161952 -0.011800 0.114182 + 16 H 0.050938 0.000000 -0.103426 0.122798 -0.020001 0.108206 + 17 H 0.048917 0.000000 -0.018001 -0.155947 0.013044 0.106856 + 18 H 0.056132 0.000000 -0.036548 -0.149822 -0.034260 0.115299 + 19 H 0.060741 0.000000 0.033193 -0.003396 0.157357 0.118941 + Tot 0.000008 0.000000 0.018706 0.141098 0.059384 0.000008 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 O -0.249393 -0.300296 + 2 C 0.167280 0.191462 + 3 C 0.140100 0.200400 + 4 O -0.144432 -0.224975 + 5 C 0.065536 0.084792 + 6 C 0.008270 0.017050 + 7 C 0.007797 0.011341 + 8 C -0.004748 -0.026133 + 9 Br -0.043342 -0.028337 + 10 C 0.002937 0.009530 + 11 C -0.013945 -0.022841 + 12 C 0.063949 0.088016 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.314490640465E-02 + EQQ+QD+DD= 0.314490640465E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 165 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 165 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 165 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 301 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 301 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 301 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 495 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 19 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 19 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 93096 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 93096 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 93096 length 93096 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 93096 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 185761 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 279288 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 431 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 185761 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 93096 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 93096 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 93096 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 93096 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2191975 + + Job title: arbr47_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 O 1 s Cor( 1s) 1.99999 -19.25783 + 2 O 1 s Val( 2s) 1.69211 -0.75265 + 3 O 1 s Ryd( 3s) 0.00026 1.31094 + 4 O 1 s Ryd( 4s) 0.00001 4.93535 + 5 O 1 s Ryd( 5s) 0.00000 42.25371 + 6 O 1 px Val( 2p) 1.61110 -0.33720 + 7 O 1 px Ryd( 3p) 0.00142 0.71226 + 8 O 1 px Ryd( 4p) 0.00012 3.52047 + 9 O 1 py Val( 2p) 1.74263 -0.34972 + 10 O 1 py Ryd( 3p) 0.00265 0.74509 + 11 O 1 py Ryd( 4p) 0.00010 3.50296 + 12 O 1 pz Val( 2p) 1.44280 -0.30877 + 13 O 1 pz Ryd( 3p) 0.00083 0.72774 + 14 O 1 pz Ryd( 4p) 0.00002 3.14341 + 15 O 1 dxy Ryd( 3d) 0.00652 2.12302 + 16 O 1 dxy Ryd( 4d) 0.00000 6.73703 + 17 O 1 dxz Ryd( 3d) 0.00325 1.92005 + 18 O 1 dxz Ryd( 4d) 0.00001 6.62651 + 19 O 1 dyz Ryd( 3d) 0.00288 1.83798 + 20 O 1 dyz Ryd( 4d) 0.00000 6.54466 + 21 O 1 dx2y2 Ryd( 3d) 0.00399 2.04878 + 22 O 1 dx2y2 Ryd( 4d) 0.00004 6.75976 + 23 O 1 dz2 Ryd( 3d) 0.00253 1.84480 + 24 O 1 dz2 Ryd( 4d) 0.00000 6.55310 + 25 O 1 f(0) Ryd( 4f) 0.00003 5.58999 + 26 O 1 f(c1) Ryd( 4f) 0.00005 5.62014 + 27 O 1 f(s1) Ryd( 4f) 0.00006 5.57979 + 28 O 1 f(c2) Ryd( 4f) 0.00004 5.66861 + 29 O 1 f(s2) Ryd( 4f) 0.00011 5.81162 + 30 O 1 f(c3) Ryd( 4f) 0.00014 6.02647 + 31 O 1 f(s3) Ryd( 4f) 0.00012 5.97359 + + 32 C 2 s Cor( 1s) 1.99999 -10.39560 + 33 C 2 s Val( 2s) 0.90381 -0.15886 + 34 C 2 s Ryd( 3s) 0.00704 1.78391 + 35 C 2 s Ryd( 4s) 0.00010 2.19798 + 36 C 2 s Ryd( 5s) 0.00000 19.71964 + 37 C 2 px Val( 2p) 0.83512 -0.02502 + 38 C 2 px Ryd( 3p) 0.00752 1.22534 + 39 C 2 px Ryd( 4p) 0.00025 1.28367 + 40 C 2 py Val( 2p) 0.90451 -0.02469 + 41 C 2 py Ryd( 4p) 0.00651 1.32281 + 42 C 2 py Ryd( 3p) 0.00010 1.25383 + 43 C 2 pz Val( 2p) 0.75013 -0.09132 + 44 C 2 pz Ryd( 3p) 0.00200 1.03384 + 45 C 2 pz Ryd( 4p) 0.00015 1.09037 + 46 C 2 dxy Ryd( 4d) 0.00070 3.32693 + 47 C 2 dxy Ryd( 3d) 0.00046 2.90836 + 48 C 2 dxz Ryd( 4d) 0.00080 3.33212 + 49 C 2 dxz Ryd( 3d) 0.00025 2.39000 + 50 C 2 dyz Ryd( 4d) 0.00067 3.10782 + 51 C 2 dyz Ryd( 3d) 0.00020 2.23870 + 52 C 2 dx2y2 Ryd( 4d) 0.00188 3.49917 + 53 C 2 dx2y2 Ryd( 3d) 0.00035 2.58216 + 54 C 2 dz2 Ryd( 4d) 0.00062 3.17653 + 55 C 2 dz2 Ryd( 3d) 0.00023 2.32084 + 56 C 2 f(0) Ryd( 4f) 0.00014 3.39091 + 57 C 2 f(c1) Ryd( 4f) 0.00011 3.47434 + 58 C 2 f(s1) Ryd( 4f) 0.00011 3.44183 + 59 C 2 f(c2) Ryd( 4f) 0.00016 3.53073 + 60 C 2 f(s2) Ryd( 4f) 0.00011 3.51046 + 61 C 2 f(c3) Ryd( 4f) 0.00011 3.82832 + 62 C 2 f(s3) Ryd( 4f) 0.00027 3.76643 + + 63 C 3 s Cor( 1s) 1.99999 -10.36170 + 64 C 3 s Val( 2s) 1.06853 -0.26321 + 65 C 3 s Ryd( 3s) 0.00229 1.47940 + 66 C 3 s Ryd( 4s) 0.00004 2.27465 + 67 C 3 s Ryd( 5s) 0.00000 21.39084 + 68 C 3 px Val( 2p) 1.01374 -0.12933 + 69 C 3 px Ryd( 3p) 0.00283 1.10164 + 70 C 3 px Ryd( 4p) 0.00015 1.33891 + 71 C 3 py Val( 2p) 0.98204 -0.10640 + 72 C 3 py Ryd( 3p) 0.00279 0.94409 + 73 C 3 py Ryd( 4p) 0.00031 1.27351 + 74 C 3 pz Val( 2p) 1.10096 -0.14352 + 75 C 3 pz Ryd( 3p) 0.00188 0.98175 + 76 C 3 pz Ryd( 4p) 0.00031 1.23437 + 77 C 3 dxy Ryd( 3d) 0.00088 2.00591 + 78 C 3 dxy Ryd( 4d) 0.00022 3.34470 + 79 C 3 dxz Ryd( 3d) 0.00135 1.94245 + 80 C 3 dxz Ryd( 4d) 0.00009 3.14698 + 81 C 3 dyz Ryd( 3d) 0.00057 1.86368 + 82 C 3 dyz Ryd( 4d) 0.00019 3.13612 + 83 C 3 dx2y2 Ryd( 3d) 0.00237 2.12697 + 84 C 3 dx2y2 Ryd( 4d) 0.00016 3.47839 + 85 C 3 dz2 Ryd( 3d) 0.00203 2.01127 + 86 C 3 dz2 Ryd( 4d) 0.00011 3.35367 + 87 C 3 f(0) Ryd( 4f) 0.00030 3.86189 + 88 C 3 f(c1) Ryd( 4f) 0.00004 3.42127 + 89 C 3 f(s1) Ryd( 4f) 0.00006 3.53756 + 90 C 3 f(c2) Ryd( 4f) 0.00002 3.58097 + 91 C 3 f(s2) Ryd( 4f) 0.00001 3.64115 + 92 C 3 f(c3) Ryd( 4f) 0.00009 3.70007 + 93 C 3 f(s3) Ryd( 4f) 0.00028 3.78944 + + 94 O 4 s Cor( 1s) 1.99999 -19.29908 + 95 O 4 s Val( 2s) 1.58692 -0.77960 + 96 O 4 s Ryd( 3s) 0.00044 1.62183 + 97 O 4 s Ryd( 4s) 0.00006 7.26580 + 98 O 4 s Ryd( 5s) 0.00000 39.65133 + 99 O 4 px Val( 2p) 1.34086 -0.31195 + 100 O 4 px Ryd( 3p) 0.00172 0.99303 + 101 O 4 px Ryd( 4p) 0.00008 3.95097 + 102 O 4 py Val( 2p) 1.74952 -0.39654 + 103 O 4 py Ryd( 3p) 0.00301 0.79860 + 104 O 4 py Ryd( 4p) 0.00022 3.42921 + 105 O 4 pz Val( 2p) 1.76730 -0.39475 + 106 O 4 pz Ryd( 3p) 0.00310 0.75782 + 107 O 4 pz Ryd( 4p) 0.00010 3.11740 + 108 O 4 dxy Ryd( 3d) 0.00340 2.45875 + 109 O 4 dxy Ryd( 4d) 0.00006 6.68488 + 110 O 4 dxz Ryd( 3d) 0.00165 2.17917 + 111 O 4 dxz Ryd( 4d) 0.00006 6.65901 + 112 O 4 dyz Ryd( 3d) 0.00356 1.97081 + 113 O 4 dyz Ryd( 4d) 0.00002 6.59508 + 114 O 4 dx2y2 Ryd( 3d) 0.00244 2.38689 + 115 O 4 dx2y2 Ryd( 4d) 0.00006 6.77060 + 116 O 4 dz2 Ryd( 3d) 0.00222 2.06314 + 117 O 4 dz2 Ryd( 4d) 0.00003 6.69028 + 118 O 4 f(0) Ryd( 4f) 0.00007 5.58465 + 119 O 4 f(c1) Ryd( 4f) 0.00005 5.82311 + 120 O 4 f(s1) Ryd( 4f) 0.00004 5.52704 + 121 O 4 f(c2) Ryd( 4f) 0.00005 5.75506 + 122 O 4 f(s2) Ryd( 4f) 0.00005 5.75963 + 123 O 4 f(c3) Ryd( 4f) 0.00004 6.14388 + 124 O 4 f(s3) Ryd( 4f) 0.00007 6.02512 + + 125 C 5 s Cor( 1s) 1.99999 -10.36305 + 126 C 5 s Val( 2s) 0.86066 -0.10615 + 127 C 5 s Ryd( 3s) 0.00173 1.46013 + 128 C 5 s Ryd( 4s) 0.00025 1.53386 + 129 C 5 s Ryd( 5s) 0.00000 21.38928 + 130 C 5 px Val( 2p) 0.81508 -0.01214 + 131 C 5 px Ryd( 3p) 0.00418 1.41481 + 132 C 5 px Ryd( 4p) 0.00019 1.61394 + 133 C 5 py Val( 2p) 1.03853 -0.03871 + 134 C 5 py Ryd( 3p) 0.00379 1.27421 + 135 C 5 py Ryd( 4p) 0.00031 1.77074 + 136 C 5 pz Val( 2p) 0.99060 -0.13595 + 137 C 5 pz Ryd( 3p) 0.00183 0.84428 + 138 C 5 pz Ryd( 4p) 0.00025 1.26542 + 139 C 5 dxy Ryd( 3d) 0.00115 3.48985 + 140 C 5 dxy Ryd( 4d) 0.00055 3.93319 + 141 C 5 dxz Ryd( 3d) 0.00146 2.37416 + 142 C 5 dxz Ryd( 4d) 0.00018 2.67269 + 143 C 5 dyz Ryd( 3d) 0.00044 2.44464 + 144 C 5 dyz Ryd( 4d) 0.00012 2.72137 + 145 C 5 dx2y2 Ryd( 3d) 0.00086 3.47270 + 146 C 5 dx2y2 Ryd( 4d) 0.00065 3.91781 + 147 C 5 dz2 Ryd( 3d) 0.00058 2.95953 + 148 C 5 dz2 Ryd( 4d) 0.00009 3.08695 + 149 C 5 f(0) Ryd( 4f) 0.00043 3.38338 + 150 C 5 f(c1) Ryd( 4f) 0.00025 3.47187 + 151 C 5 f(s1) Ryd( 4f) 0.00034 3.49906 + 152 C 5 f(c2) Ryd( 4f) 0.00003 3.45211 + 153 C 5 f(s2) Ryd( 4f) 0.00004 3.43591 + 154 C 5 f(c3) Ryd( 4f) 0.00025 4.04817 + 155 C 5 f(s3) Ryd( 4f) 0.00033 4.03652 + + 156 C 6 s Cor( 1s) 1.99999 -10.30679 + 157 C 6 s Val( 2s) 0.97826 -0.14580 + 158 C 6 s Ryd( 4s) 0.00099 1.55720 + 159 C 6 s Ryd( 3s) 0.00005 1.52633 + 160 C 6 s Ryd( 5s) 0.00000 20.99354 + 161 C 6 px Val( 2p) 1.05017 -0.04046 + 162 C 6 px Ryd( 3p) 0.00371 1.12296 + 163 C 6 px Ryd( 4p) 0.00011 1.79728 + 164 C 6 py Val( 2p) 1.16728 -0.07907 + 165 C 6 py Ryd( 3p) 0.00327 1.26655 + 166 C 6 py Ryd( 4p) 0.00018 2.00534 + 167 C 6 pz Val( 2p) 1.01836 -0.13170 + 168 C 6 pz Ryd( 3p) 0.00146 0.77914 + 169 C 6 pz Ryd( 4p) 0.00024 1.27317 + 170 C 6 dxy Ryd( 3d) 0.00188 2.74718 + 171 C 6 dxy Ryd( 4d) 0.00023 3.82703 + 172 C 6 dxz Ryd( 3d) 0.00024 1.85824 + 173 C 6 dxz Ryd( 4d) 0.00011 3.05904 + 174 C 6 dyz Ryd( 3d) 0.00054 1.68346 + 175 C 6 dyz Ryd( 4d) 0.00005 2.89820 + 176 C 6 dx2y2 Ryd( 3d) 0.00068 2.62094 + 177 C 6 dx2y2 Ryd( 4d) 0.00032 3.96317 + 178 C 6 dz2 Ryd( 3d) 0.00111 2.10811 + 179 C 6 dz2 Ryd( 4d) 0.00002 3.45135 + 180 C 6 f(0) Ryd( 4f) 0.00044 3.28867 + 181 C 6 f(c1) Ryd( 4f) 0.00034 3.50809 + 182 C 6 f(s1) Ryd( 4f) 0.00046 3.41877 + 183 C 6 f(c2) Ryd( 4f) 0.00005 3.35159 + 184 C 6 f(s2) Ryd( 4f) 0.00003 3.38359 + 185 C 6 f(c3) Ryd( 4f) 0.00029 3.93130 + 186 C 6 f(s3) Ryd( 4f) 0.00038 3.96860 + + 187 C 7 s Cor( 1s) 1.99999 -10.31145 + 188 C 7 s Val( 2s) 0.97668 -0.14692 + 189 C 7 s Ryd( 3s) 0.00091 1.39678 + 190 C 7 s Ryd( 4s) 0.00007 2.39113 + 191 C 7 s Ryd( 5s) 0.00000 21.29153 + 192 C 7 px Val( 2p) 1.11670 -0.06231 + 193 C 7 px Ryd( 3p) 0.00482 1.17327 + 194 C 7 px Ryd( 4p) 0.00024 1.95433 + 195 C 7 py Val( 2p) 1.11299 -0.07026 + 196 C 7 py Ryd( 3p) 0.00302 1.05756 + 197 C 7 py Ryd( 4p) 0.00013 2.00282 + 198 C 7 pz Val( 2p) 0.99526 -0.12926 + 199 C 7 pz Ryd( 3p) 0.00134 0.73550 + 200 C 7 pz Ryd( 4p) 0.00019 1.31473 + 201 C 7 dxy Ryd( 3d) 0.00073 2.43049 + 202 C 7 dxy Ryd( 4d) 0.00043 3.86761 + 203 C 7 dxz Ryd( 3d) 0.00043 1.69360 + 204 C 7 dxz Ryd( 4d) 0.00009 2.92762 + 205 C 7 dyz Ryd( 3d) 0.00031 1.69310 + 206 C 7 dyz Ryd( 4d) 0.00011 2.95525 + 207 C 7 dx2y2 Ryd( 3d) 0.00228 2.39361 + 208 C 7 dx2y2 Ryd( 4d) 0.00012 3.71498 + 209 C 7 dz2 Ryd( 3d) 0.00120 2.02195 + 210 C 7 dz2 Ryd( 4d) 0.00002 3.40817 + 211 C 7 f(0) Ryd( 4f) 0.00048 3.25338 + 212 C 7 f(c1) Ryd( 4f) 0.00045 3.41854 + 213 C 7 f(s1) Ryd( 4f) 0.00045 3.38689 + 214 C 7 f(c2) Ryd( 4f) 0.00002 3.33496 + 215 C 7 f(s2) Ryd( 4f) 0.00006 3.32457 + 216 C 7 f(c3) Ryd( 4f) 0.00030 3.82546 + 217 C 7 f(s3) Ryd( 4f) 0.00046 3.91466 + + 218 C 8 s Cor( 1s) 1.99999 -10.35270 + 219 C 8 s Val( 2s) 0.97276 -0.19746 + 220 C 8 s Ryd( 3s) 0.00093 2.27397 + 221 C 8 s Ryd( 4s) 0.00035 3.16205 + 222 C 8 s Ryd( 5s) 0.00001 15.45846 + 223 C 8 px Val( 2p) 0.95889 -0.10863 + 224 C 8 px Ryd( 3p) 0.00491 1.36670 + 225 C 8 px Ryd( 4p) 0.00091 2.28066 + 226 C 8 py Val( 2p) 1.05260 -0.06023 + 227 C 8 py Ryd( 3p) 0.00478 1.18186 + 228 C 8 py Ryd( 4p) 0.00019 2.11857 + 229 C 8 pz Val( 2p) 1.08639 -0.16035 + 230 C 8 pz Ryd( 3p) 0.00133 0.90881 + 231 C 8 pz Ryd( 4p) 0.00046 1.23494 + 232 C 8 dxy Ryd( 3d) 0.00177 2.19774 + 233 C 8 dxy Ryd( 4d) 0.00035 4.04876 + 234 C 8 dxz Ryd( 3d) 0.00148 1.38232 + 235 C 8 dxz Ryd( 4d) 0.00018 3.26267 + 236 C 8 dyz Ryd( 3d) 0.00036 1.59107 + 237 C 8 dyz Ryd( 4d) 0.00017 3.36048 + 238 C 8 dx2y2 Ryd( 3d) 0.00187 2.29521 + 239 C 8 dx2y2 Ryd( 4d) 0.00037 4.06970 + 240 C 8 dz2 Ryd( 3d) 0.00204 2.06958 + 241 C 8 dz2 Ryd( 4d) 0.00011 3.60790 + 242 C 8 f(0) Ryd( 4f) 0.00069 3.22271 + 243 C 8 f(c1) Ryd( 4f) 0.00058 3.20773 + 244 C 8 f(s1) Ryd( 4f) 0.00048 3.42484 + 245 C 8 f(c2) Ryd( 4f) 0.00005 3.27630 + 246 C 8 f(s2) Ryd( 4f) 0.00005 3.31694 + 247 C 8 f(c3) Ryd( 4f) 0.00037 3.79481 + 248 C 8 f(s3) Ryd( 4f) 0.00058 3.81213 + + 249 Br 9 s Cor( 1s) 2.00000 -468.43615 + 250 Br 9 s Cor( 2s) 2.00000 -71.67722 + 251 Br 9 s Cor( 3s) 1.99999 -14.52494 + 252 Br 9 s Val( 4s) 1.86013 -0.77128 + 253 Br 9 s Ryd( 5s) 0.00124 1.21829 + 254 Br 9 s Ryd( 6s) 0.00000 7.52440 + 255 Br 9 px Cor( 2p) 2.00000 -42.10206 + 256 Br 9 px Cor( 3p) 2.00000 -21.01414 + 257 Br 9 px Val( 4p) 1.23767 -0.26582 + 258 Br 9 px Ryd( 5p) 0.00223 0.60762 + 259 Br 9 px Ryd( 6p) 0.00003 1.67216 + 260 Br 9 py Cor( 2p) 2.00000 -42.09618 + 261 Br 9 py Cor( 3p) 2.00000 -21.00772 + 262 Br 9 py Val( 4p) 1.89228 -0.36115 + 263 Br 9 py Ryd( 5p) 0.00093 0.58479 + 264 Br 9 py Ryd( 6p) 0.00001 1.58299 + 265 Br 9 pz Cor( 2p) 2.00000 -42.09563 + 266 Br 9 pz Cor( 3p) 2.00000 -21.00710 + 267 Br 9 pz Val( 4p) 1.94135 -0.36973 + 268 Br 9 pz Ryd( 5p) 0.00133 0.54835 + 269 Br 9 pz Ryd( 6p) 0.00003 1.53562 + 270 Br 9 dxy Cor( 3d) 1.99999 -2.74511 + 271 Br 9 dxy Ryd( 4d) 0.00121 1.34928 + 272 Br 9 dxy Ryd( 5d) 0.00003 1.48887 + 273 Br 9 dxy Ryd( 6d) 0.00000 4.45926 + 274 Br 9 dxz Cor( 3d) 1.99999 -2.74430 + 275 Br 9 dxz Ryd( 4d) 0.00216 0.88622 + 276 Br 9 dxz Ryd( 5d) 0.00002 1.36082 + 277 Br 9 dxz Ryd( 6d) 0.00000 4.19927 + 278 Br 9 dyz Cor( 3d) 2.00000 -2.73672 + 279 Br 9 dyz Ryd( 4d) 0.00032 0.69658 + 280 Br 9 dyz Ryd( 5d) 0.00002 1.24690 + 281 Br 9 dyz Ryd( 6d) 0.00000 4.07181 + 282 Br 9 dx2y2 Cor( 3d) 1.99999 -2.74518 + 283 Br 9 dx2y2 Ryd( 5d) 0.00157 1.51393 + 284 Br 9 dx2y2 Ryd( 4d) 0.00003 1.45204 + 285 Br 9 dx2y2 Ryd( 6d) 0.00001 4.49857 + 286 Br 9 dz2 Cor( 3d) 1.99999 -2.73909 + 287 Br 9 dz2 Ryd( 4d) 0.00061 1.06771 + 288 Br 9 dz2 Ryd( 5d) 0.00002 1.34046 + 289 Br 9 dz2 Ryd( 6d) 0.00000 4.31023 + 290 Br 9 f(0) Ryd( 4f) 0.00008 1.79534 + 291 Br 9 f(c1) Ryd( 4f) 0.00007 2.04556 + 292 Br 9 f(s1) Ryd( 4f) 0.00002 1.71301 + 293 Br 9 f(c2) Ryd( 4f) 0.00007 1.86381 + 294 Br 9 f(s2) Ryd( 4f) 0.00004 1.80609 + 295 Br 9 f(c3) Ryd( 4f) 0.00011 2.22935 + 296 Br 9 f(s3) Ryd( 4f) 0.00012 2.20562 + + 297 C 10 s Cor( 1s) 1.99999 -10.31338 + 298 C 10 s Val( 2s) 0.96783 -0.14020 + 299 C 10 s Ryd( 3s) 0.00097 1.72407 + 300 C 10 s Ryd( 4s) 0.00012 2.17517 + 301 C 10 s Ryd( 5s) 0.00000 20.60605 + 302 C 10 px Val( 2p) 1.04748 -0.04560 + 303 C 10 px Ryd( 3p) 0.00402 1.04021 + 304 C 10 px Ryd( 4p) 0.00026 1.94889 + 305 C 10 py Val( 2p) 1.18260 -0.09176 + 306 C 10 py Ryd( 3p) 0.00410 1.22634 + 307 C 10 py Ryd( 4p) 0.00017 2.05346 + 308 C 10 pz Val( 2p) 0.99669 -0.13076 + 309 C 10 pz Ryd( 3p) 0.00113 0.73336 + 310 C 10 pz Ryd( 4p) 0.00019 1.34441 + 311 C 10 dxy Ryd( 3d) 0.00202 2.39252 + 312 C 10 dxy Ryd( 4d) 0.00024 3.86808 + 313 C 10 dxz Ryd( 3d) 0.00024 1.76333 + 314 C 10 dxz Ryd( 4d) 0.00016 3.14123 + 315 C 10 dyz Ryd( 3d) 0.00051 1.56147 + 316 C 10 dyz Ryd( 4d) 0.00006 2.95121 + 317 C 10 dx2y2 Ryd( 3d) 0.00116 2.42763 + 318 C 10 dx2y2 Ryd( 4d) 0.00039 3.93641 + 319 C 10 dz2 Ryd( 3d) 0.00123 2.03016 + 320 C 10 dz2 Ryd( 4d) 0.00002 3.48625 + 321 C 10 f(0) Ryd( 4f) 0.00049 3.25346 + 322 C 10 f(c1) Ryd( 4f) 0.00040 3.45600 + 323 C 10 f(s1) Ryd( 4f) 0.00051 3.36696 + 324 C 10 f(c2) Ryd( 4f) 0.00005 3.34094 + 325 C 10 f(s2) Ryd( 4f) 0.00005 3.33879 + 326 C 10 f(c3) Ryd( 4f) 0.00032 3.83917 + 327 C 10 f(s3) Ryd( 4f) 0.00046 3.94147 + + 328 C 11 s Cor( 1s) 1.99999 -10.32095 + 329 C 11 s Val( 2s) 0.91441 -0.11907 + 330 C 11 s Ryd( 3s) 0.00097 1.17261 + 331 C 11 s Ryd( 4s) 0.00014 2.11698 + 332 C 11 s Ryd( 5s) 0.00000 20.04620 + 333 C 11 px Val( 2p) 1.05378 -0.04605 + 334 C 11 px Ryd( 3p) 0.00301 1.39934 + 335 C 11 px Ryd( 4p) 0.00026 2.15232 + 336 C 11 py Val( 2p) 1.04774 -0.04645 + 337 C 11 py Ryd( 3p) 0.00316 1.22761 + 338 C 11 py Ryd( 4p) 0.00016 2.03730 + 339 C 11 pz Val( 2p) 1.03444 -0.13330 + 340 C 11 pz Ryd( 3p) 0.00177 0.79947 + 341 C 11 pz Ryd( 4p) 0.00015 1.44108 + 342 C 11 dxy Ryd( 3d) 0.00066 3.00397 + 343 C 11 dxy Ryd( 4d) 0.00058 4.23342 + 344 C 11 dxz Ryd( 3d) 0.00030 2.03954 + 345 C 11 dxz Ryd( 4d) 0.00022 3.26086 + 346 C 11 dyz Ryd( 3d) 0.00039 2.01698 + 347 C 11 dyz Ryd( 4d) 0.00017 3.18765 + 348 C 11 dx2y2 Ryd( 3d) 0.00123 3.31615 + 349 C 11 dx2y2 Ryd( 4d) 0.00040 4.26130 + 350 C 11 dz2 Ryd( 3d) 0.00098 2.95867 + 351 C 11 dz2 Ryd( 4d) 0.00005 3.64532 + 352 C 11 f(0) Ryd( 4f) 0.00051 3.34878 + 353 C 11 f(c1) Ryd( 4f) 0.00047 3.44802 + 354 C 11 f(s1) Ryd( 4f) 0.00039 3.44011 + 355 C 11 f(c2) Ryd( 4f) 0.00004 3.40358 + 356 C 11 f(s2) Ryd( 4f) 0.00011 3.42086 + 357 C 11 f(c3) Ryd( 4f) 0.00023 3.95365 + 358 C 11 f(s3) Ryd( 4f) 0.00048 3.99947 + + 359 C 12 s Cor( 1s) 1.99999 -10.31793 + 360 C 12 s Val( 2s) 1.07757 -0.24125 + 361 C 12 s Ryd( 3s) 0.00127 1.40980 + 362 C 12 s Ryd( 4s) 0.00002 4.99302 + 363 C 12 s Ryd( 5s) 0.00000 18.56577 + 364 C 12 px Val( 2p) 1.06262 -0.11189 + 365 C 12 px Ryd( 3p) 0.00193 0.92548 + 366 C 12 px Ryd( 4p) 0.00013 1.59579 + 367 C 12 py Val( 2p) 1.18110 -0.14020 + 368 C 12 py Ryd( 3p) 0.00293 0.96842 + 369 C 12 py Ryd( 4p) 0.00018 1.58904 + 370 C 12 pz Val( 2p) 1.19558 -0.15591 + 371 C 12 pz Ryd( 3p) 0.00082 0.84709 + 372 C 12 pz Ryd( 4p) 0.00014 1.51674 + 373 C 12 dxy Ryd( 3d) 0.00170 2.11980 + 374 C 12 dxy Ryd( 4d) 0.00011 3.89696 + 375 C 12 dxz Ryd( 3d) 0.00121 1.76402 + 376 C 12 dxz Ryd( 4d) 0.00007 3.55378 + 377 C 12 dyz Ryd( 3d) 0.00108 1.67735 + 378 C 12 dyz Ryd( 4d) 0.00012 3.25481 + 379 C 12 dx2y2 Ryd( 3d) 0.00089 1.94041 + 380 C 12 dx2y2 Ryd( 4d) 0.00029 3.74779 + 381 C 12 dz2 Ryd( 3d) 0.00106 1.88762 + 382 C 12 dz2 Ryd( 4d) 0.00010 3.71695 + 383 C 12 f(0) Ryd( 4f) 0.00031 3.80799 + 384 C 12 f(c1) Ryd( 4f) 0.00010 3.57305 + 385 C 12 f(s1) Ryd( 4f) 0.00003 3.39087 + 386 C 12 f(c2) Ryd( 4f) 0.00002 3.56292 + 387 C 12 f(s2) Ryd( 4f) 0.00004 3.52566 + 388 C 12 f(c3) Ryd( 4f) 0.00015 3.80527 + 389 C 12 f(s3) Ryd( 4f) 0.00032 3.76638 + + 390 H 13 s Val( 1s) 0.77284 0.01707 + 391 H 13 s Ryd( 2s) 0.00045 0.80870 + 392 H 13 s Ryd( 3s) 0.00003 1.87396 + 393 H 13 px Ryd( 2p) 0.00072 2.86072 + 394 H 13 py Ryd( 2p) 0.00016 2.44166 + 395 H 13 pz Ryd( 2p) 0.00011 2.29293 + + 396 H 14 s Val( 1s) 0.79452 -0.00003 + 397 H 14 s Ryd( 2s) 0.00087 0.64737 + 398 H 14 s Ryd( 3s) 0.00003 2.08061 + 399 H 14 px Ryd( 2p) 0.00006 2.27644 + 400 H 14 py Ryd( 2p) 0.00014 2.36824 + 401 H 14 pz Ryd( 2p) 0.00080 2.94073 + + 402 H 15 s Val( 1s) 0.76720 0.05536 + 403 H 15 s Ryd( 2s) 0.00043 0.73920 + 404 H 15 s Ryd( 3s) 0.00010 1.95894 + 405 H 15 px Ryd( 2p) 0.00009 2.61453 + 406 H 15 py Ryd( 2p) 0.00060 2.99432 + 407 H 15 pz Ryd( 2p) 0.00012 2.22218 + + 408 H 16 s Val( 1s) 0.76783 0.05621 + 409 H 16 s Ryd( 2s) 0.00051 0.61382 + 410 H 16 s Ryd( 3s) 0.00009 2.13169 + 411 H 16 px Ryd( 2p) 0.00039 2.78880 + 412 H 16 py Ryd( 2p) 0.00030 2.74484 + 413 H 16 pz Ryd( 2p) 0.00012 2.21158 + + 414 H 17 s Val( 1s) 0.77034 0.04935 + 415 H 17 s Ryd( 2s) 0.00076 0.67904 + 416 H 17 s Ryd( 3s) 0.00010 2.10023 + 417 H 17 px Ryd( 2p) 0.00011 2.59350 + 418 H 17 py Ryd( 2p) 0.00060 2.98850 + 419 H 17 pz Ryd( 2p) 0.00012 2.21509 + + 420 H 18 s Val( 1s) 0.75094 0.03920 + 421 H 18 s Ryd( 2s) 0.00089 0.71351 + 422 H 18 s Ryd( 3s) 0.00003 2.00338 + 423 H 18 px Ryd( 2p) 0.00009 2.50709 + 424 H 18 py Ryd( 2p) 0.00068 2.96755 + 425 H 18 pz Ryd( 2p) 0.00009 2.32284 + + 426 H 19 s Val( 1s) 0.74572 0.02060 + 427 H 19 s Ryd( 2s) 0.00076 0.79457 + 428 H 19 s Ryd( 3s) 0.00003 1.91995 + 429 H 19 px Ryd( 2p) 0.00012 2.46129 + 430 H 19 py Ryd( 2p) 0.00007 2.35979 + 431 H 19 pz Ryd( 2p) 0.00071 2.97240 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + O 1 -0.51384 1.99999 6.48864 0.02521 8.51384 + C 2 0.57561 1.99999 3.39357 0.03083 5.42439 + C 3 -0.18465 1.99999 4.16526 0.01941 6.18465 + O 4 -0.46721 1.99999 6.44461 0.02261 8.46721 + C 5 0.27483 1.99999 3.70486 0.02032 5.72517 + C 6 -0.23122 1.99999 4.21406 0.01717 6.23122 + C 7 -0.22024 1.99999 4.20163 0.01863 6.22024 + C 8 -0.09598 1.99999 4.07064 0.02536 6.09598 + Br 9 0.05631 27.99995 6.93142 0.01232 34.94369 + C 10 -0.21388 1.99999 4.19460 0.01929 6.21388 + C 11 -0.06718 1.99999 4.05037 0.01682 6.06718 + C 12 -0.53189 1.99999 4.51687 0.01503 6.53189 + H 13 0.22569 0.00000 0.77284 0.00146 0.77431 + H 14 0.20359 0.00000 0.79452 0.00189 0.79641 + H 15 0.23146 0.00000 0.76720 0.00134 0.76854 + H 16 0.23076 0.00000 0.76783 0.00142 0.76924 + H 17 0.22797 0.00000 0.77034 0.00169 0.77203 + H 18 0.24728 0.00000 0.75094 0.00177 0.75272 + H 19 0.25259 0.00000 0.74572 0.00169 0.74741 + ==================================================================== + * Total * 0.00000 49.99982 61.74593 0.25425 112.00000 + + Natural Population + --------------------------------------------------------- + Core 49.99982 ( 99.9996% of 50) + Valence 61.74593 ( 99.5902% of 62) + Natural Minimal Basis 111.74575 ( 99.7730% of 112) + Natural Rydberg Basis 0.25425 ( 0.2270% of 112) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + O 1 [core]2s( 1.69)2p( 4.80)3d( 0.02) + C 2 [core]2s( 0.90)2p( 2.49)3s( 0.01)3p( 0.01)4p( 0.01) + C 3 [core]2s( 1.07)2p( 3.10)3p( 0.01)3d( 0.01) + O 4 [core]2s( 1.59)2p( 4.86)3p( 0.01)3d( 0.01) + C 5 [core]2s( 0.86)2p( 2.84)3p( 0.01) + C 6 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 7 [core]2s( 0.98)2p( 3.22)3p( 0.01) + C 8 [core]2s( 0.97)2p( 3.10)3p( 0.01)3d( 0.01) + Br 9 [core]4s( 1.86)4p( 5.07) + C 10 [core]2s( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) + C 11 [core]2s( 0.91)2p( 3.14)3p( 0.01) + C 12 [core]2s( 1.08)2p( 3.44)3p( 0.01)3d( 0.01) + H 13 1s( 0.77) + H 14 1s( 0.79) + H 15 1s( 0.77) + H 16 1s( 0.77) + H 17 1s( 0.77) + H 18 1s( 0.75) + H 19 1s( 0.75) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.8618 0.0695 0.0112 0.0018 0.0004 0.0006 0.0006 0.0002 + 2. C 1.8618 0.0000 0.9638 0.0247 0.0042 0.0010 0.0016 0.0006 0.0004 + 3. C 0.0695 0.9638 0.0000 0.9330 0.0083 0.0104 0.0007 0.0013 0.0002 + 4. O 0.0112 0.0247 0.9330 0.0000 0.9982 0.0422 0.0075 0.0143 0.0020 + 5. C 0.0018 0.0042 0.0083 0.9982 0.0000 1.3849 0.0101 0.0911 0.0128 + 6. C 0.0004 0.0010 0.0104 0.0422 1.3849 0.0000 1.4392 0.0117 0.0164 + 7. C 0.0006 0.0016 0.0007 0.0075 0.0101 1.4392 0.0000 1.4047 0.0424 + 8. C 0.0006 0.0006 0.0013 0.0143 0.0911 0.0117 1.4047 0.0000 1.0421 + 9. Br 0.0002 0.0004 0.0002 0.0020 0.0128 0.0164 0.0424 1.0421 0.0000 + 10. C 0.0015 0.0073 0.0005 0.0086 0.0109 0.1103 0.0108 1.4114 0.0433 + 11. C 0.0111 0.0077 0.0035 0.0477 1.3525 0.0107 0.1034 0.0119 0.0158 + 12. C 0.0642 0.9770 0.0115 0.0042 0.0069 0.0086 0.0018 0.0078 0.0010 + 13. H 0.0098 0.0047 0.9120 0.0095 0.0079 0.0002 0.0002 0.0001 0.0000 + 14. H 0.0146 0.0069 0.9048 0.0248 0.0012 0.0016 0.0001 0.0006 0.0001 + 15. H 0.0000 0.0000 0.0004 0.0021 0.0020 0.9161 0.0035 0.0083 0.0010 + 16. H 0.0000 0.0000 0.0003 0.0004 0.0078 0.0031 0.9153 0.0025 0.0042 + 17. H 0.0002 0.0003 0.0000 0.0010 0.0093 0.0008 0.0099 0.0028 0.0042 + 18. H 0.0047 0.0023 0.0073 0.0004 0.0079 0.0002 0.0007 0.0005 0.0001 + 19. H 0.0187 0.0073 0.0011 0.0012 0.0101 0.0002 0.0057 0.0001 0.0001 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0015 0.0111 0.0642 0.0098 0.0146 0.0000 0.0000 0.0002 0.0047 + 2. C 0.0073 0.0077 0.9770 0.0047 0.0069 0.0000 0.0000 0.0003 0.0023 + 3. C 0.0005 0.0035 0.0115 0.9120 0.9048 0.0004 0.0003 0.0000 0.0073 + 4. O 0.0086 0.0477 0.0042 0.0095 0.0248 0.0021 0.0004 0.0010 0.0004 + 5. C 0.0109 1.3525 0.0069 0.0079 0.0012 0.0020 0.0078 0.0093 0.0079 + 6. C 0.1103 0.0107 0.0086 0.0002 0.0016 0.9161 0.0031 0.0008 0.0002 + 7. C 0.0108 0.1034 0.0018 0.0002 0.0001 0.0035 0.9153 0.0099 0.0007 + 8. C 1.4114 0.0119 0.0078 0.0001 0.0006 0.0083 0.0025 0.0028 0.0005 + 9. Br 0.0433 0.0158 0.0010 0.0000 0.0001 0.0010 0.0042 0.0042 0.0001 + 10. C 0.0000 1.4073 0.0084 0.0001 0.0003 0.0008 0.0097 0.9146 0.0022 + 11. C 1.4073 0.0000 1.0170 0.0006 0.0011 0.0087 0.0008 0.0031 0.0014 + 12. C 0.0084 1.0170 0.0000 0.0040 0.0026 0.0005 0.0004 0.0023 0.9110 + 13. H 0.0001 0.0006 0.0040 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 + 14. H 0.0003 0.0011 0.0026 0.0004 0.0000 0.0000 0.0000 0.0000 0.0003 + 15. H 0.0008 0.0087 0.0005 0.0001 0.0000 0.0000 0.0031 0.0004 0.0004 + 16. H 0.0097 0.0008 0.0004 0.0000 0.0000 0.0031 0.0000 0.0003 0.0000 + 17. H 0.9146 0.0031 0.0023 0.0000 0.0000 0.0004 0.0003 0.0000 0.0003 + 18. H 0.0022 0.0014 0.9110 0.0000 0.0003 0.0004 0.0000 0.0003 0.0000 + 19. H 0.0118 0.0022 0.8773 0.0002 0.0008 0.0000 0.0000 0.0000 0.0008 + + Atom 19 + ---- ------ + 1. O 0.0187 + 2. C 0.0073 + 3. C 0.0011 + 4. O 0.0012 + 5. C 0.0101 + 6. C 0.0002 + 7. C 0.0057 + 8. C 0.0001 + 9. Br 0.0001 + 10. C 0.0118 + 11. C 0.0022 + 12. C 0.8773 + 13. H 0.0002 + 14. H 0.0008 + 15. H 0.0000 + 16. H 0.0000 + 17. H 0.0000 + 18. H 0.0008 + 19. H 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. O 2.0710 + 2. C 3.8716 + 3. C 3.8286 + 4. O 2.1332 + 5. C 3.9280 + 6. C 3.9579 + 7. C 3.9584 + 8. C 4.0126 + 9. Br 1.1863 + 10. C 3.9598 + 11. C 4.0065 + 12. C 3.9065 + 13. H 0.9501 + 14. H 0.9603 + 15. H 0.9475 + 16. H 0.9480 + 17. H 0.9497 + 18. H 0.9405 + 19. H 0.9377 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0000 1.3645 0.2636 0.1059 0.0425 0.0196 0.0252 0.0253 0.0158 + 2. C 1.3645 0.0000 0.9817 0.1571 0.0645 0.0309 0.0394 0.0252 0.0200 + 3. C 0.2636 0.9817 0.0000 0.9659 0.0913 0.1021 0.0257 0.0356 0.0146 + 4. O 0.1059 0.1571 0.9659 0.0000 0.9991 0.2055 0.0867 0.1196 0.0448 + 5. C 0.0425 0.0645 0.0913 0.9991 0.0000 1.1768 0.1006 0.3018 0.1130 + 6. C 0.0196 0.0309 0.1021 0.2055 1.1768 0.0000 1.1997 0.1081 0.1281 + 7. C 0.0252 0.0394 0.0257 0.0867 0.1006 1.1997 0.0000 1.1852 0.2058 + 8. C 0.0253 0.0252 0.0356 0.1196 0.3018 0.1081 1.1852 0.0000 1.0208 + 9. Br 0.0158 0.0200 0.0146 0.0448 0.1130 0.1281 0.2058 1.0208 0.0000 + 10. C 0.0383 0.0853 0.0233 0.0927 0.1045 0.3321 0.1041 1.1880 0.2082 + 11. C 0.1055 0.0878 0.0593 0.2185 1.1630 0.1034 0.3215 0.1093 0.1257 + 12. C 0.2534 0.9885 0.1074 0.0650 0.0831 0.0925 0.0430 0.0881 0.0315 + 13. H 0.0990 0.0687 0.9550 0.0977 0.0891 0.0125 0.0146 0.0121 0.0060 + 14. H 0.1209 0.0829 0.9512 0.1576 0.0344 0.0397 0.0122 0.0248 0.0099 + 15. H 0.0031 0.0054 0.0202 0.0459 0.0451 0.9571 0.0595 0.0911 0.0316 + 16. H 0.0035 0.0043 0.0161 0.0188 0.0881 0.0559 0.9567 0.0505 0.0645 + 17. H 0.0123 0.0179 0.0056 0.0310 0.0965 0.0274 0.0994 0.0532 0.0651 + 18. H 0.0684 0.0482 0.0853 0.0211 0.0890 0.0136 0.0264 0.0219 0.0113 + 19. H 0.1366 0.0853 0.0331 0.0351 0.1006 0.0143 0.0755 0.0117 0.0075 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. O 0.0383 0.1055 0.2534 0.0990 0.1209 0.0031 0.0035 0.0123 0.0684 + 2. C 0.0853 0.0878 0.9885 0.0687 0.0829 0.0054 0.0043 0.0179 0.0482 + 3. C 0.0233 0.0593 0.1074 0.9550 0.9512 0.0202 0.0161 0.0056 0.0853 + 4. O 0.0927 0.2185 0.0650 0.0977 0.1576 0.0459 0.0188 0.0310 0.0211 + 5. C 0.1045 1.1630 0.0831 0.0891 0.0344 0.0451 0.0881 0.0965 0.0890 + 6. C 0.3321 0.1034 0.0925 0.0125 0.0397 0.9571 0.0559 0.0274 0.0136 + 7. C 0.1041 0.3215 0.0430 0.0146 0.0122 0.0595 0.9567 0.0994 0.0264 + 8. C 1.1880 0.1093 0.0881 0.0121 0.0248 0.0911 0.0505 0.0532 0.0219 + 9. Br 0.2082 0.1257 0.0315 0.0060 0.0099 0.0316 0.0645 0.0651 0.0113 + 10. C 0.0000 1.1863 0.0918 0.0108 0.0167 0.0285 0.0986 0.9563 0.0469 + 11. C 1.1863 0.0000 1.0085 0.0254 0.0333 0.0932 0.0286 0.0557 0.0368 + 12. C 0.0918 1.0085 0.0000 0.0636 0.0510 0.0214 0.0190 0.0482 0.9544 + 13. H 0.0108 0.0254 0.0636 0.0000 0.0202 0.0078 0.0049 0.0018 0.0052 + 14. H 0.0167 0.0333 0.0510 0.0202 0.0000 0.0024 0.0036 0.0009 0.0176 + 15. H 0.0285 0.0932 0.0214 0.0078 0.0024 0.0000 0.0558 0.0211 0.0190 + 16. H 0.0986 0.0286 0.0190 0.0049 0.0036 0.0558 0.0000 0.0187 0.0022 + 17. H 0.9563 0.0557 0.0482 0.0018 0.0009 0.0211 0.0187 0.0000 0.0172 + 18. H 0.0469 0.0368 0.9544 0.0052 0.0176 0.0190 0.0022 0.0172 0.0000 + 19. H 0.1085 0.0471 0.9366 0.0136 0.0291 0.0035 0.0034 0.0067 0.0285 + + Atom 19 + ---- ------ + 1. O 0.1366 + 2. C 0.0853 + 3. C 0.0331 + 4. O 0.0351 + 5. C 0.1006 + 6. C 0.0143 + 7. C 0.0755 + 8. C 0.0117 + 9. Br 0.0075 + 10. C 0.1085 + 11. C 0.0471 + 12. C 0.9366 + 13. H 0.0136 + 14. H 0.0291 + 15. H 0.0035 + 16. H 0.0034 + 17. H 0.0067 + 18. H 0.0285 + 19. H 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 107.46106 4.53894 25 22 0 9 4 6 + 2 2 1.87 108.30435 3.69565 25 21 0 10 3 3 + 3 2 1.69 108.90740 3.09260 25 22 0 9 2 3 + 4 2 1.68 108.90740 3.09260 25 22 0 9 2 3 + 5 2 1.67 109.56538 2.43462 25 23 0 8 1 3 + 6 2 1.64 110.15670 1.84330 25 24 0 7 0 3 + 7 2 1.63 110.16657 1.83343 25 24 0 7 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 49.99982 (100.000% of 50) + Valence Lewis 60.16674 ( 97.043% of 62) + ================== ============================= + Total Lewis 110.16657 ( 98.363% of 112) + ----------------------------------------------------- + Valence non-Lewis 1.70160 ( 1.519% of 112) + Rydberg non-Lewis 0.13183 ( 0.118% of 112) + ================== ============================= + Total non-Lewis 1.83343 ( 1.637% of 112) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) CR ( 1) O 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 7. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 8. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 9. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 9 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 9 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 9 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 9 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 9 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 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 + 0.0000 0.0000 0.0000 + 15. (2.00000) CR ( 7)Br 9 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 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 0.0000 0.0000 + 16. (2.00000) CR ( 8)Br 9 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 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 + 17. (2.00000) CR ( 9)Br 9 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 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 0.0000 0.0000 + 18. (1.99999) CR (10)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 19. (1.99999) CR (11)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 20. (2.00000) CR (12)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 21. (1.99999) CR (13)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 22. (1.99999) CR (14)Br 9 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99999) CR ( 1) C 12 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 + 26. (1.97938) LP ( 1) O 1 s( 58.31%)p 0.71( 41.59%)d 0.00( 0.10%) + f 0.00( 0.00%) + 0.0000 0.7636 -0.0018 0.0005 -0.0001 + 0.4557 -0.0001 -0.0041 -0.4141 0.0000 + 0.0037 -0.1918 0.0001 0.0017 0.0235 + 0.0002 0.0126 0.0005 -0.0094 0.0000 + -0.0018 0.0000 0.0125 0.0005 0.0008 + -0.0006 0.0003 0.0003 0.0015 -0.0013 + -0.0020 + 27. (1.87080) LP ( 2) O 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.22%) + f 0.00( 0.01%) + 0.0000 0.0041 0.0006 -0.0001 0.0000 + 0.5377 0.0086 -0.0002 0.7633 0.0136 + -0.0007 -0.3545 -0.0064 0.0003 -0.0092 + 0.0002 0.0192 -0.0002 -0.0002 0.0000 + -0.0409 0.0006 -0.0090 0.0002 0.0002 + 0.0013 -0.0020 -0.0043 0.0026 0.0077 + -0.0038 + 28. (1.95734) LP ( 1) O 4 s( 39.53%)p 1.53( 60.37%)d 0.00( 0.10%) + f 0.00( 0.00%) + 0.0000 0.6287 0.0039 -0.0024 0.0001 + 0.1797 0.0011 -0.0024 0.7368 0.0075 + -0.0049 0.1686 0.0005 -0.0019 -0.0132 + 0.0004 -0.0069 0.0005 -0.0165 0.0002 + 0.0214 -0.0009 0.0086 0.0003 -0.0013 + -0.0001 -0.0009 -0.0022 -0.0001 0.0000 + 0.0017 + 29. (1.87663) LP ( 2) O 4 s( 3.10%)p31.18( 96.76%)d 0.04( 0.14%) + f 0.00( 0.01%) + 0.0000 0.1761 0.0026 -0.0005 0.0000 + 0.1801 0.0011 -0.0010 -0.3960 -0.0073 + 0.0004 0.8821 0.0097 -0.0048 -0.0022 + 0.0000 -0.0159 0.0003 -0.0193 0.0002 + -0.0132 0.0001 -0.0234 0.0004 -0.0029 + -0.0027 0.0042 0.0043 0.0016 0.0002 + -0.0025 + 30. (1.99193) LP ( 1)Br 9 s( 86.34%)p 0.16( 13.65%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9292 -0.0066 + 0.0000 0.0000 0.0000 -0.3496 -0.0079 + 0.0000 0.0000 0.0000 -0.1165 -0.0026 + 0.0001 0.0000 0.0000 -0.0258 -0.0006 + 0.0000 0.0000 -0.0054 -0.0012 0.0001 + 0.0000 -0.0010 -0.0001 0.0000 0.0000 + -0.0006 -0.0002 0.0000 0.0000 -0.0074 + 0.0017 0.0002 0.0000 0.0038 0.0003 + -0.0002 0.0003 0.0015 0.0005 -0.0003 + -0.0003 -0.0014 -0.0020 + 31. (1.97224) LP ( 2)Br 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0014 0.0003 + 0.0000 0.0000 0.0000 -0.3037 0.0037 + 0.0003 0.0000 0.0000 0.9464 -0.0117 + -0.0007 0.0000 0.0000 -0.1086 0.0014 + 0.0001 0.0000 0.0073 -0.0006 -0.0005 + 0.0000 -0.0011 0.0001 0.0001 0.0000 + 0.0004 0.0000 0.0000 0.0000 -0.0052 + -0.0006 0.0004 0.0000 0.0000 0.0001 + 0.0000 0.0005 0.0005 -0.0018 -0.0007 + 0.0003 -0.0042 0.0031 + 32. (1.94540) LP ( 3)Br 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0005 0.0000 + 0.0000 0.0000 0.0000 -0.0993 0.0013 + 0.0001 0.0000 0.0000 0.0819 -0.0010 + -0.0001 0.0000 0.0000 0.9915 -0.0129 + -0.0010 0.0000 0.0005 0.0000 0.0000 + 0.0000 0.0096 -0.0004 -0.0006 0.0000 + 0.0031 -0.0002 -0.0002 0.0000 -0.0012 + -0.0001 0.0001 0.0000 0.0013 0.0000 + -0.0001 -0.0041 0.0013 0.0001 0.0039 + 0.0030 -0.0008 0.0000 + 33. (1.99702) BD ( 1) O 1- C 2 + ( 64.60%) 0.8037* O 1 s( 41.56%)p 1.39( 57.83%)d 0.01( 0.60%) + f 0.00( 0.01%) + 0.0000 0.6447 0.0032 -0.0010 0.0002 + -0.5281 0.0137 -0.0073 0.4854 -0.0122 + 0.0062 0.2516 -0.0060 0.0028 -0.0614 + 0.0004 -0.0282 0.0004 0.0272 -0.0001 + 0.0070 0.0000 -0.0261 0.0004 -0.0033 + 0.0021 -0.0013 -0.0001 -0.0052 0.0039 + 0.0060 + ( 35.40%) 0.5950* C 2 s( 33.98%)p 1.94( 65.89%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5798 -0.0602 -0.0032 -0.0006 + 0.5900 -0.0381 0.0039 -0.5103 0.0352 + -0.0039 -0.2177 0.0171 -0.0016 -0.0185 + 0.0187 -0.0072 0.0076 0.0070 -0.0094 + 0.0033 -0.0022 -0.0073 0.0085 0.0049 + -0.0037 0.0020 -0.0002 0.0074 -0.0059 + -0.0095 + 34. (1.98978) BD ( 2) O 1- C 2 + ( 67.31%) 0.8204* O 1 s( 0.03%)p99.99( 99.57%)d13.02( 0.38%) + f 0.48( 0.01%) + 0.0000 0.0171 -0.0001 0.0000 0.0000 + -0.4685 0.0056 0.0003 -0.0777 0.0011 + 0.0004 -0.8776 0.0095 0.0009 -0.0156 + -0.0003 0.0299 0.0007 -0.0357 -0.0008 + 0.0237 0.0006 -0.0291 -0.0006 0.0029 + 0.0053 -0.0057 0.0006 0.0064 -0.0018 + 0.0052 + ( 32.69%) 0.5718* C 2 s( 0.02%)p99.99( 99.79%)d 8.11( 0.17%) + f 0.93( 0.02%) + 0.0000 0.0145 -0.0003 0.0004 0.0001 + -0.4429 -0.0139 -0.0070 -0.1168 -0.0009 + -0.0021 -0.8872 -0.0220 -0.0122 0.0084 + 0.0026 -0.0201 -0.0047 0.0237 0.0058 + -0.0150 -0.0037 0.0186 0.0053 0.0056 + 0.0116 0.0012 0.0039 0.0035 -0.0001 + 0.0011 + 35. (1.99008) BD ( 1) C 2- C 3 + ( 48.15%) 0.6939* C 2 s( 32.05%)p 2.12( 67.84%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5656 0.0235 0.0018 0.0000 + 0.0908 -0.0046 0.0066 0.8061 0.0047 + -0.0070 -0.1422 0.0006 -0.0025 0.0019 + -0.0027 0.0040 0.0038 -0.0061 -0.0002 + -0.0240 -0.0098 -0.0103 -0.0044 0.0035 + 0.0003 -0.0092 0.0035 -0.0014 0.0007 + -0.0112 + ( 51.85%) 0.7201* C 3 s( 27.59%)p 2.62( 72.20%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0000 0.5252 0.0072 0.0009 -0.0002 + -0.1018 -0.0168 -0.0001 -0.8236 0.0005 + 0.0033 0.1816 0.0099 0.0047 0.0095 + 0.0012 0.0041 0.0023 -0.0141 -0.0009 + -0.0353 -0.0029 -0.0181 -0.0005 -0.0080 + -0.0012 0.0052 -0.0002 -0.0014 0.0037 + 0.0101 + 36. (1.98314) BD ( 1) C 2- C 12 + ( 47.67%) 0.6904* C 2 s( 34.13%)p 1.93( 65.77%)d 0.00( 0.07%) + f 0.00( 0.03%) + 0.0000 0.5839 0.0198 -0.0005 0.0004 + -0.6657 -0.0047 0.0103 -0.2684 0.0089 + -0.0030 0.3772 -0.0002 -0.0030 0.0107 + -0.0004 -0.0152 -0.0047 -0.0047 0.0006 + 0.0166 0.0090 -0.0015 0.0000 -0.0078 + -0.0005 -0.0002 0.0105 0.0061 -0.0061 + -0.0051 + ( 52.33%) 0.7234* C 12 s( 25.09%)p 2.98( 74.71%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0000 0.5009 0.0027 -0.0010 0.0002 + 0.7118 0.0028 0.0016 0.2478 -0.0131 + -0.0038 -0.4228 0.0023 -0.0008 0.0207 + 0.0015 -0.0268 -0.0003 -0.0165 0.0031 + 0.0187 -0.0016 -0.0058 0.0004 0.0097 + 0.0031 0.0008 -0.0026 -0.0027 0.0072 + 0.0072 + 37. (1.98396) BD ( 1) C 3- O 4 + ( 34.18%) 0.5847* C 3 s( 22.98%)p 3.35( 76.91%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4775 -0.0426 0.0003 -0.0002 + -0.6093 0.0130 0.0051 0.4704 -0.0432 + 0.0038 0.4169 -0.0263 -0.0003 -0.0086 + 0.0139 -0.0172 0.0065 0.0028 -0.0119 + 0.0138 0.0037 -0.0082 -0.0007 -0.0073 + -0.0006 0.0022 0.0007 -0.0008 0.0018 + 0.0042 + ( 65.82%) 0.8113* O 4 s( 26.49%)p 2.76( 73.19%)d 0.01( 0.31%) + f 0.00( 0.01%) + 0.0000 0.5146 -0.0083 0.0027 0.0000 + 0.5632 -0.0238 0.0005 -0.4769 -0.0072 + -0.0086 -0.4319 0.0043 -0.0045 -0.0291 + -0.0013 -0.0235 -0.0001 0.0395 -0.0009 + -0.0121 -0.0004 -0.0064 0.0011 0.0058 + -0.0005 -0.0004 -0.0016 0.0054 0.0002 + -0.0047 + 38. (1.97282) BD ( 1) C 3- H 13 + ( 61.20%) 0.7823* C 3 s( 24.92%)p 3.01( 74.97%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4992 0.0040 -0.0023 -0.0001 + 0.7795 0.0147 0.0047 0.2777 0.0007 + 0.0062 0.2544 0.0053 0.0005 0.0117 + -0.0030 0.0180 0.0005 -0.0006 -0.0028 + 0.0183 -0.0015 -0.0091 0.0013 -0.0081 + -0.0033 0.0014 0.0014 0.0002 0.0028 + 0.0073 + ( 38.80%) 0.6229* H 13 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0018 -0.0001 -0.0297 -0.0093 + -0.0077 + 39. (1.97019) BD ( 1) C 3- H 14 + ( 60.42%) 0.7773* C 3 s( 24.56%)p 3.07( 75.32%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4954 0.0124 0.0013 0.0001 + -0.0886 -0.0072 0.0022 0.1389 -0.0037 + 0.0037 -0.8521 -0.0061 0.0017 0.0038 + 0.0013 0.0081 0.0007 0.0001 0.0043 + -0.0015 -0.0014 0.0306 -0.0016 -0.0081 + -0.0023 0.0032 0.0021 -0.0013 0.0028 + 0.0056 + ( 39.58%) 0.6291* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0041 0.0000 0.0007 -0.0048 + 0.0308 + 40. (1.98952) BD ( 1) O 4- C 5 + ( 65.63%) 0.8101* O 4 s( 30.77%)p 2.24( 68.90%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 0.5547 -0.0012 0.0012 -0.0001 + -0.7829 0.0181 -0.0059 -0.2658 -0.0023 + -0.0060 -0.0699 -0.0049 -0.0037 0.0378 + 0.0011 0.0145 0.0006 0.0124 -0.0012 + 0.0269 0.0002 -0.0271 0.0004 0.0009 + 0.0054 0.0009 0.0013 -0.0012 -0.0050 + -0.0040 + ( 34.37%) 0.5863* C 5 s( 26.36%)p 2.79( 73.53%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5126 -0.0290 0.0024 -0.0004 + 0.8136 -0.0131 -0.0049 0.2623 -0.0298 + 0.0024 0.0584 -0.0094 0.0013 0.0033 + -0.0177 -0.0032 -0.0085 0.0006 -0.0008 + 0.0142 -0.0127 -0.0127 0.0038 -0.0012 + -0.0112 -0.0026 0.0006 0.0011 0.0061 + 0.0057 + 41. (1.97974) BD ( 1) C 5- C 6 + ( 50.80%) 0.7127* C 5 s( 37.23%)p 1.68( 62.64%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6102 0.0020 0.0009 0.0000 + -0.5553 -0.0142 0.0037 0.5526 -0.0125 + 0.0023 -0.1109 0.0016 -0.0001 -0.0238 + 0.0003 0.0058 0.0013 -0.0029 0.0005 + 0.0055 0.0051 -0.0123 -0.0010 0.0043 + 0.0105 -0.0092 -0.0002 0.0053 0.0103 + 0.0106 + ( 49.20%) 0.7014* C 6 s( 34.61%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.04%) + 0.0000 0.5883 -0.0006 -0.0009 0.0000 + 0.6066 -0.0287 -0.0025 -0.5217 -0.0037 + 0.0055 0.1039 -0.0032 -0.0006 -0.0321 + 0.0010 0.0065 0.0001 -0.0066 -0.0002 + -0.0030 -0.0032 -0.0228 -0.0020 -0.0044 + -0.0091 0.0096 0.0011 -0.0048 -0.0048 + -0.0137 + 42. (1.97830) BD ( 1) C 5- C 11 + ( 49.56%) 0.7040* C 5 s( 36.32%)p 1.75( 63.54%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.6025 0.0153 -0.0013 0.0001 + -0.1295 0.0021 0.0011 -0.7848 0.0035 + 0.0029 0.0520 -0.0024 0.0018 0.0119 + 0.0032 -0.0026 -0.0011 -0.0038 0.0000 + -0.0234 0.0006 -0.0157 -0.0026 -0.0025 + 0.0027 0.0144 -0.0033 0.0009 0.0067 + 0.0129 + ( 50.44%) 0.7102* C 11 s( 32.71%)p 2.05( 67.13%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5718 0.0099 0.0000 0.0002 + 0.1832 -0.0067 -0.0011 0.7947 -0.0001 + 0.0004 -0.0779 -0.0023 0.0003 0.0092 + -0.0030 -0.0007 0.0004 -0.0057 -0.0002 + -0.0247 0.0018 -0.0214 -0.0027 0.0036 + -0.0031 -0.0151 0.0033 -0.0007 -0.0099 + -0.0089 + 43. (1.63933) BD ( 2) C 5- C 11 + ( 48.24%) 0.6946* C 5 s( 0.02%)p99.99( 99.89%)d 2.71( 0.05%) + f 2.32( 0.04%) + 0.0000 -0.0063 0.0110 -0.0050 -0.0001 + 0.1037 0.0140 0.0022 -0.0874 -0.0063 + -0.0020 -0.9900 -0.0137 -0.0072 0.0004 + 0.0022 0.0135 0.0049 0.0162 0.0023 + -0.0015 0.0002 0.0028 0.0039 0.0197 + -0.0042 0.0045 0.0015 0.0015 0.0000 + 0.0000 + ( 51.76%) 0.7194* C 11 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0018 0.0092 -0.0010 0.0000 + 0.1237 0.0074 0.0002 -0.1236 0.0069 + 0.0001 -0.9840 -0.0086 -0.0084 0.0011 + -0.0011 0.0042 -0.0004 -0.0176 0.0022 + 0.0016 -0.0008 0.0070 0.0009 0.0203 + -0.0056 0.0056 -0.0005 -0.0028 0.0007 + -0.0006 + 44. (1.97323) BD ( 1) C 6- C 7 + ( 50.03%) 0.7074* C 6 s( 36.30%)p 1.75( 63.52%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.6024 -0.0132 -0.0015 -0.0002 + -0.7649 0.0247 -0.0006 -0.2188 -0.0167 + 0.0055 -0.0357 0.0041 -0.0004 0.0233 + 0.0012 0.0024 -0.0001 -0.0003 -0.0006 + 0.0147 -0.0053 -0.0225 -0.0021 0.0017 + 0.0142 0.0053 -0.0030 -0.0011 -0.0117 + -0.0098 + ( 49.97%) 0.7069* C 7 s( 35.71%)p 1.79( 64.08%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5975 -0.0120 0.0008 -0.0002 + 0.7512 -0.0104 -0.0048 0.2692 -0.0303 + 0.0036 0.0538 0.0022 -0.0005 0.0104 + -0.0039 0.0055 0.0007 -0.0002 -0.0007 + 0.0303 0.0007 -0.0240 -0.0024 -0.0026 + -0.0152 -0.0043 0.0020 0.0007 0.0061 + 0.0139 + 45. (1.67914) BD ( 2) C 6- C 7 + ( 51.05%) 0.7145* C 6 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.0086 0.0019 -0.0005 0.0001 + 0.0801 0.0024 0.0009 -0.0946 -0.0025 + -0.0007 -0.9916 -0.0157 -0.0119 -0.0014 + -0.0008 0.0072 -0.0058 0.0164 -0.0007 + -0.0034 -0.0001 -0.0017 -0.0006 0.0196 + -0.0046 0.0048 -0.0018 0.0016 -0.0006 + -0.0005 + ( 48.95%) 0.6996* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0024 0.0004 0.0001 0.0000 + 0.0988 0.0022 0.0013 -0.0827 -0.0005 + -0.0009 -0.9910 -0.0164 -0.0114 -0.0024 + 0.0003 -0.0173 0.0045 0.0076 0.0023 + 0.0012 -0.0006 -0.0036 0.0004 0.0205 + -0.0042 0.0040 0.0012 -0.0031 0.0000 + 0.0005 + 46. (1.97809) BD ( 1) C 6- H 15 + ( 61.53%) 0.7844* C 6 s( 28.93%)p 2.45( 70.98%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5378 0.0103 0.0023 0.0001 + 0.1922 0.0059 -0.0037 0.8181 0.0118 + -0.0063 -0.0579 -0.0010 -0.0001 0.0079 + -0.0030 -0.0003 0.0006 -0.0026 0.0002 + -0.0152 0.0052 -0.0110 0.0007 0.0028 + -0.0039 -0.0157 0.0031 0.0000 -0.0073 + -0.0083 + ( 38.47%) 0.6202* H 15 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0014 -0.0007 -0.0076 -0.0275 + 0.0019 + 47. (1.98395) BD ( 1) C 7- C 8 + ( 49.82%) 0.7058* C 7 s( 35.74%)p 1.79( 64.04%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 0.5978 -0.0049 -0.0044 0.0000 + -0.2009 0.0274 -0.0034 -0.7727 0.0083 + 0.0019 0.0459 0.0021 -0.0003 0.0032 + -0.0059 0.0005 0.0006 -0.0054 -0.0006 + -0.0324 -0.0002 -0.0228 -0.0009 -0.0027 + 0.0027 0.0161 -0.0025 0.0006 0.0116 + 0.0123 + ( 50.18%) 0.7084* C 8 s( 38.39%)p 1.60( 61.47%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6195 -0.0089 -0.0053 0.0001 + 0.1085 0.0109 -0.0003 0.7744 -0.0191 + 0.0062 -0.0526 0.0025 -0.0005 0.0138 + -0.0025 0.0003 -0.0008 -0.0026 -0.0010 + -0.0164 0.0108 -0.0180 -0.0028 0.0028 + -0.0026 -0.0163 0.0032 -0.0001 -0.0066 + -0.0138 + 48. (1.97916) BD ( 1) C 7- H 16 + ( 61.57%) 0.7847* C 7 s( 28.39%)p 2.52( 71.51%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5327 0.0127 0.0036 0.0002 + -0.6186 -0.0158 0.0058 0.5661 0.0082 + -0.0038 -0.1076 -0.0024 0.0008 -0.0193 + 0.0050 0.0038 -0.0005 -0.0037 0.0003 + 0.0015 -0.0012 -0.0107 0.0004 0.0053 + 0.0119 -0.0107 -0.0005 0.0049 0.0061 + 0.0088 + ( 38.43%) 0.6199* H 16 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0008 0.0213 -0.0183 + 0.0036 + 49. (1.98389) BD ( 1) C 8-Br 9 + ( 48.83%) 0.6988* C 8 s( 23.03%)p 3.32( 76.54%)d 0.01( 0.34%) + f 0.00( 0.09%) + 0.0000 0.4793 0.0201 0.0108 0.0001 + -0.8287 -0.0205 0.0285 -0.2717 -0.0085 + 0.0086 -0.0593 -0.0012 0.0022 0.0262 + 0.0015 0.0078 -0.0016 0.0002 0.0010 + 0.0354 0.0021 -0.0367 0.0088 0.0037 + 0.0211 0.0072 -0.0042 -0.0012 -0.0107 + -0.0149 + ( 51.17%) 0.7153*Br 9 s( 13.75%)p 6.26( 86.01%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3694 0.0315 + 0.0000 0.0000 0.0000 0.8779 0.0442 + 0.0033 0.0000 0.0000 0.2885 0.0147 + 0.0009 0.0000 0.0000 0.0639 0.0032 + 0.0002 0.0000 0.0245 -0.0024 0.0011 + 0.0000 0.0052 -0.0006 0.0002 0.0000 + 0.0019 -0.0001 0.0001 0.0000 0.0332 + 0.0033 0.0015 0.0000 -0.0224 0.0028 + -0.0009 -0.0013 -0.0073 -0.0024 0.0014 + 0.0009 0.0056 0.0079 + 50. (1.98270) BD ( 1) C 8- C 10 + ( 49.82%) 0.7058* C 8 s( 38.36%)p 1.60( 61.50%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6193 -0.0082 -0.0031 -0.0003 + 0.5363 -0.0030 0.0011 -0.5636 0.0227 + -0.0024 0.0961 -0.0021 0.0003 -0.0185 + 0.0114 0.0053 0.0013 -0.0041 -0.0015 + 0.0059 0.0008 -0.0181 -0.0026 -0.0049 + -0.0105 0.0106 0.0000 -0.0056 -0.0103 + -0.0101 + ( 50.18%) 0.7084* C 10 s( 35.98%)p 1.77( 63.79%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5998 -0.0091 -0.0046 -0.0001 + -0.6068 0.0233 -0.0037 0.5066 0.0116 + -0.0027 -0.1114 0.0008 -0.0002 -0.0308 + 0.0026 0.0054 -0.0008 -0.0074 -0.0004 + -0.0093 -0.0061 -0.0224 -0.0009 0.0053 + 0.0106 -0.0109 -0.0008 0.0062 0.0079 + 0.0150 + 51. (1.69153) BD ( 2) C 8- C 10 + ( 53.56%) 0.7319* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0017 0.0001 0.0000 0.0000 + -0.0960 -0.0001 -0.0015 0.0795 0.0008 + 0.0013 0.9916 0.0018 0.0158 0.0008 + -0.0011 -0.0001 0.0129 -0.0065 -0.0008 + 0.0006 0.0011 0.0009 0.0024 -0.0235 + 0.0058 -0.0045 0.0005 0.0019 -0.0003 + -0.0001 + ( 46.44%) 0.6815* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0018 0.0001 0.0002 0.0000 + -0.1022 0.0005 -0.0012 0.0931 0.0002 + 0.0010 0.9899 -0.0017 0.0102 -0.0020 + 0.0009 -0.0004 0.0063 0.0168 -0.0046 + -0.0013 -0.0002 -0.0027 0.0018 -0.0206 + 0.0058 -0.0044 0.0025 0.0000 -0.0002 + 0.0004 + 52. (1.97079) BD ( 1) C 10- C 11 + ( 49.09%) 0.7007* C 10 s( 35.74%)p 1.79( 64.04%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5977 -0.0075 -0.0011 -0.0001 + 0.7660 -0.0196 -0.0025 0.2232 0.0146 + -0.0034 0.0570 -0.0030 0.0003 0.0250 + 0.0010 0.0047 -0.0001 0.0008 -0.0004 + 0.0220 -0.0032 -0.0241 -0.0011 -0.0024 + -0.0144 -0.0056 0.0036 0.0014 0.0123 + 0.0098 + ( 50.91%) 0.7135* C 11 s( 36.16%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.6012 -0.0098 -0.0029 -0.0002 + -0.7500 0.0028 0.0016 -0.2657 0.0148 + -0.0040 -0.0620 -0.0001 -0.0004 0.0069 + -0.0059 0.0046 0.0001 -0.0009 -0.0015 + 0.0193 -0.0027 -0.0160 -0.0001 0.0032 + 0.0155 0.0041 -0.0031 -0.0010 -0.0079 + -0.0135 + 53. (1.97881) BD ( 1) C 10- H 17 + ( 61.48%) 0.7841* C 10 s( 28.11%)p 2.55( 71.79%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5301 0.0123 0.0056 0.0001 + -0.1769 -0.0031 0.0009 -0.8264 -0.0154 + 0.0087 0.0585 0.0015 -0.0009 0.0055 + -0.0041 0.0004 0.0011 -0.0036 -0.0001 + -0.0164 0.0056 -0.0131 -0.0002 -0.0030 + 0.0037 0.0163 -0.0030 -0.0003 0.0071 + 0.0083 + ( 38.52%) 0.6206* H 17 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0008 0.0070 0.0273 + -0.0019 + 54. (1.97394) BD ( 1) C 11- C 12 + ( 49.69%) 0.7049* C 11 s( 30.97%)p 2.22( 68.91%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5565 -0.0024 0.0037 0.0000 + 0.6224 0.0106 -0.0108 -0.5298 0.0086 + 0.0029 0.1440 -0.0030 0.0005 -0.0173 + 0.0060 0.0042 -0.0021 -0.0052 0.0004 + 0.0073 0.0014 -0.0140 -0.0005 -0.0069 + -0.0119 0.0090 0.0009 -0.0074 -0.0054 + -0.0120 + ( 50.31%) 0.7093* C 12 s( 28.91%)p 2.45( 70.95%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5375 -0.0155 -0.0010 0.0001 + -0.6506 -0.0123 -0.0015 0.5103 0.0004 + -0.0038 -0.1602 -0.0004 0.0005 -0.0277 + 0.0020 0.0062 0.0017 -0.0126 0.0021 + 0.0000 -0.0024 -0.0142 0.0008 0.0079 + 0.0062 -0.0006 0.0002 -0.0002 0.0038 + 0.0091 + 55. (1.97755) BD ( 1) C 12- H 18 + ( 62.27%) 0.7891* C 12 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0000 0.4923 0.0013 0.0008 -0.0001 + -0.1864 0.0049 0.0002 -0.8226 0.0048 + -0.0011 -0.2131 0.0049 0.0036 0.0088 + -0.0013 0.0016 0.0003 0.0135 0.0001 + -0.0153 0.0055 -0.0086 0.0024 0.0076 + 0.0046 0.0039 -0.0001 -0.0007 0.0039 + 0.0075 + ( 37.73%) 0.6142* H 18 s( 99.91%)p 0.00( 0.09%) + 0.9995 -0.0021 -0.0002 0.0048 0.0294 + 0.0070 + 56. (1.94636) BD ( 1) C 12- H 19 + ( 62.16%) 0.7884* C 12 s( 21.71%)p 3.60( 78.19%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.4658 0.0086 0.0005 -0.0003 + 0.1818 -0.0041 -0.0006 0.0134 -0.0108 + -0.0039 0.8652 -0.0003 0.0017 0.0031 + 0.0009 0.0140 0.0004 0.0097 -0.0033 + 0.0044 0.0016 0.0239 -0.0039 0.0079 + 0.0043 -0.0010 0.0009 -0.0015 0.0044 + 0.0061 + ( 37.84%) 0.6152* H 19 s( 99.91%)p 0.00( 0.09%) + 0.9995 -0.0031 -0.0001 -0.0056 0.0001 + -0.0301 + ---------------- non-Lewis ---------------------------------------------------- + 57. (0.00961) BD*( 1) O 1- C 2 + ( 35.40%) 0.5950* O 1 s( 41.56%)p 1.39( 57.83%)d 0.01( 0.60%) + f 0.00( 0.01%) + 0.0000 -0.6447 -0.0032 0.0010 -0.0002 + 0.5281 -0.0137 0.0073 -0.4854 0.0122 + -0.0062 -0.2516 0.0060 -0.0028 0.0614 + -0.0004 0.0282 -0.0004 -0.0272 0.0001 + -0.0070 0.0000 0.0261 -0.0004 0.0033 + -0.0021 0.0013 0.0001 0.0052 -0.0039 + -0.0060 + ( 64.60%) -0.8037* C 2 s( 33.98%)p 1.94( 65.89%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5798 0.0602 0.0032 0.0006 + -0.5900 0.0381 -0.0039 0.5103 -0.0352 + 0.0039 0.2177 -0.0171 0.0016 0.0185 + -0.0187 0.0072 -0.0076 -0.0070 0.0094 + -0.0033 0.0022 0.0073 -0.0085 -0.0049 + 0.0037 -0.0020 0.0002 -0.0074 0.0059 + 0.0095 + 58. (0.08133) BD*( 2) O 1- C 2 + ( 32.69%) 0.5718* O 1 s( 0.03%)p99.99( 99.57%)d13.02( 0.38%) + f 0.48( 0.01%) + 0.0000 -0.0171 0.0001 0.0000 0.0000 + 0.4685 -0.0056 -0.0003 0.0777 -0.0011 + -0.0004 0.8776 -0.0095 -0.0009 0.0156 + 0.0003 -0.0299 -0.0007 0.0357 0.0008 + -0.0237 -0.0006 0.0291 0.0006 -0.0029 + -0.0053 0.0057 -0.0006 -0.0064 0.0018 + -0.0052 + ( 67.31%) -0.8204* C 2 s( 0.02%)p99.99( 99.79%)d 8.11( 0.17%) + f 0.93( 0.02%) + 0.0000 -0.0145 0.0003 -0.0004 -0.0001 + 0.4429 0.0139 0.0070 0.1168 0.0009 + 0.0021 0.8872 0.0220 0.0122 -0.0084 + -0.0026 0.0201 0.0047 -0.0237 -0.0058 + 0.0150 0.0037 -0.0186 -0.0053 -0.0056 + -0.0116 -0.0012 -0.0039 -0.0035 0.0001 + -0.0011 + 59. (0.08418) BD*( 1) C 2- C 3 + ( 51.85%) 0.7201* C 2 s( 32.05%)p 2.12( 67.84%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 0.5656 0.0235 0.0018 0.0000 + 0.0908 -0.0046 0.0066 0.8061 0.0047 + -0.0070 -0.1422 0.0006 -0.0025 0.0019 + -0.0027 0.0040 0.0038 -0.0061 -0.0002 + -0.0240 -0.0098 -0.0103 -0.0044 0.0035 + 0.0003 -0.0092 0.0035 -0.0014 0.0007 + -0.0112 + ( 48.15%) -0.6939* C 3 s( 27.59%)p 2.62( 72.20%)d 0.01( 0.19%) + f 0.00( 0.02%) + 0.0000 0.5252 0.0072 0.0009 -0.0002 + -0.1018 -0.0168 -0.0001 -0.8236 0.0005 + 0.0033 0.1816 0.0099 0.0047 0.0095 + 0.0012 0.0041 0.0023 -0.0141 -0.0009 + -0.0353 -0.0029 -0.0181 -0.0005 -0.0080 + -0.0012 0.0052 -0.0002 -0.0014 0.0037 + 0.0101 + 60. (0.07119) BD*( 1) C 2- C 12 + ( 52.33%) 0.7234* C 2 s( 34.13%)p 1.93( 65.77%)d 0.00( 0.07%) + f 0.00( 0.03%) + 0.0000 0.5839 0.0198 -0.0005 0.0004 + -0.6657 -0.0047 0.0103 -0.2684 0.0089 + -0.0030 0.3772 -0.0002 -0.0030 0.0107 + -0.0004 -0.0152 -0.0047 -0.0047 0.0006 + 0.0166 0.0090 -0.0015 0.0000 -0.0078 + -0.0005 -0.0002 0.0105 0.0061 -0.0061 + -0.0051 + ( 47.67%) -0.6904* C 12 s( 25.09%)p 2.98( 74.71%)d 0.01( 0.18%) + f 0.00( 0.02%) + 0.0000 0.5009 0.0027 -0.0010 0.0002 + 0.7118 0.0028 0.0016 0.2478 -0.0131 + -0.0038 -0.4228 0.0023 -0.0008 0.0207 + 0.0015 -0.0268 -0.0003 -0.0165 0.0031 + 0.0187 -0.0016 -0.0058 0.0004 0.0097 + 0.0031 0.0008 -0.0026 -0.0027 0.0072 + 0.0072 + 61. (0.01673) BD*( 1) C 3- O 4 + ( 65.82%) 0.8113* C 3 s( 22.98%)p 3.35( 76.91%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4775 -0.0426 0.0003 -0.0002 + -0.6093 0.0130 0.0051 0.4704 -0.0432 + 0.0038 0.4169 -0.0263 -0.0003 -0.0086 + 0.0139 -0.0172 0.0065 0.0028 -0.0119 + 0.0138 0.0037 -0.0082 -0.0007 -0.0073 + -0.0006 0.0022 0.0007 -0.0008 0.0018 + 0.0042 + ( 34.18%) -0.5847* O 4 s( 26.49%)p 2.76( 73.19%)d 0.01( 0.31%) + f 0.00( 0.01%) + 0.0000 0.5146 -0.0083 0.0027 0.0000 + 0.5632 -0.0238 0.0005 -0.4769 -0.0072 + -0.0086 -0.4319 0.0043 -0.0045 -0.0291 + -0.0013 -0.0235 -0.0001 0.0395 -0.0009 + -0.0121 -0.0004 -0.0064 0.0011 0.0058 + -0.0005 -0.0004 -0.0016 0.0054 0.0002 + -0.0047 + 62. (0.01349) BD*( 1) C 3- H 13 + ( 38.80%) 0.6229* C 3 s( 24.92%)p 3.01( 74.97%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4992 -0.0040 0.0023 0.0001 + -0.7795 -0.0147 -0.0047 -0.2777 -0.0007 + -0.0062 -0.2544 -0.0053 -0.0005 -0.0117 + 0.0030 -0.0180 -0.0005 0.0006 0.0028 + -0.0183 0.0015 0.0091 -0.0013 0.0081 + 0.0033 -0.0014 -0.0014 -0.0002 -0.0028 + -0.0073 + ( 61.20%) -0.7823* H 13 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0018 0.0001 0.0297 0.0093 + 0.0077 + 63. (0.02564) BD*( 1) C 3- H 14 + ( 39.58%) 0.6291* C 3 s( 24.56%)p 3.07( 75.32%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4954 -0.0124 -0.0013 -0.0001 + 0.0886 0.0072 -0.0022 -0.1389 0.0037 + -0.0037 0.8521 0.0061 -0.0017 -0.0038 + -0.0013 -0.0081 -0.0007 -0.0001 -0.0043 + 0.0015 0.0014 -0.0306 0.0016 0.0081 + 0.0023 -0.0032 -0.0021 0.0013 -0.0028 + -0.0056 + ( 60.42%) -0.7773* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0041 0.0000 -0.0007 0.0048 + -0.0308 + 64. (0.02587) BD*( 1) O 4- C 5 + ( 34.37%) 0.5863* O 4 s( 30.77%)p 2.24( 68.90%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 -0.5547 0.0012 -0.0012 0.0001 + 0.7829 -0.0181 0.0059 0.2658 0.0023 + 0.0060 0.0699 0.0049 0.0037 -0.0378 + -0.0011 -0.0145 -0.0006 -0.0124 0.0012 + -0.0269 -0.0002 0.0271 -0.0004 -0.0009 + -0.0054 -0.0009 -0.0013 0.0012 0.0050 + 0.0040 + ( 65.63%) -0.8101* C 5 s( 26.36%)p 2.79( 73.53%)d 0.00( 0.09%) + f 0.00( 0.02%) + 0.0000 -0.5126 0.0290 -0.0024 0.0004 + -0.8136 0.0131 0.0049 -0.2623 0.0298 + -0.0024 -0.0584 0.0094 -0.0013 -0.0033 + 0.0177 0.0032 0.0085 -0.0006 0.0008 + -0.0142 0.0127 0.0127 -0.0038 0.0012 + 0.0112 0.0026 -0.0006 -0.0011 -0.0061 + -0.0057 + 65. (0.02367) BD*( 1) C 5- C 6 + ( 49.20%) 0.7014* C 5 s( 37.23%)p 1.68( 62.64%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6102 0.0020 0.0009 0.0000 + -0.5553 -0.0142 0.0037 0.5526 -0.0125 + 0.0023 -0.1109 0.0016 -0.0001 -0.0238 + 0.0003 0.0058 0.0013 -0.0029 0.0005 + 0.0055 0.0051 -0.0123 -0.0010 0.0043 + 0.0105 -0.0092 -0.0002 0.0053 0.0103 + 0.0106 + ( 50.80%) -0.7127* C 6 s( 34.61%)p 1.88( 65.18%)d 0.00( 0.17%) + f 0.00( 0.04%) + 0.0000 0.5883 -0.0006 -0.0009 0.0000 + 0.6066 -0.0287 -0.0025 -0.5217 -0.0037 + 0.0055 0.1039 -0.0032 -0.0006 -0.0321 + 0.0010 0.0065 0.0001 -0.0066 -0.0002 + -0.0030 -0.0032 -0.0228 -0.0020 -0.0044 + -0.0091 0.0096 0.0011 -0.0048 -0.0048 + -0.0137 + 66. (0.03704) BD*( 1) C 5- C 11 + ( 50.44%) 0.7102* C 5 s( 36.32%)p 1.75( 63.54%)d 0.00( 0.10%) + f 0.00( 0.04%) + 0.0000 0.6025 0.0153 -0.0013 0.0001 + -0.1295 0.0021 0.0011 -0.7848 0.0035 + 0.0029 0.0520 -0.0024 0.0018 0.0119 + 0.0032 -0.0026 -0.0011 -0.0038 0.0000 + -0.0234 0.0006 -0.0157 -0.0026 -0.0025 + 0.0027 0.0144 -0.0033 0.0009 0.0067 + 0.0129 + ( 49.56%) -0.7040* C 11 s( 32.71%)p 2.05( 67.13%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5718 0.0099 0.0000 0.0002 + 0.1832 -0.0067 -0.0011 0.7947 -0.0001 + 0.0004 -0.0779 -0.0023 0.0003 0.0092 + -0.0030 -0.0007 0.0004 -0.0057 -0.0002 + -0.0247 0.0018 -0.0214 -0.0027 0.0036 + -0.0031 -0.0151 0.0033 -0.0007 -0.0099 + -0.0089 + 67. (0.39243) BD*( 2) C 5- C 11 + ( 51.76%) 0.7194* C 5 s( 0.02%)p99.99( 99.89%)d 2.71( 0.05%) + f 2.32( 0.04%) + 0.0000 -0.0063 0.0110 -0.0050 -0.0001 + 0.1037 0.0140 0.0022 -0.0874 -0.0063 + -0.0020 -0.9900 -0.0137 -0.0072 0.0004 + 0.0022 0.0135 0.0049 0.0162 0.0023 + -0.0015 0.0002 0.0028 0.0039 0.0197 + -0.0042 0.0045 0.0015 0.0015 0.0000 + 0.0000 + ( 48.24%) -0.6946* C 11 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0018 0.0092 -0.0010 0.0000 + 0.1237 0.0074 0.0002 -0.1236 0.0069 + 0.0001 -0.9840 -0.0086 -0.0084 0.0011 + -0.0011 0.0042 -0.0004 -0.0176 0.0022 + 0.0016 -0.0008 0.0070 0.0009 0.0203 + -0.0056 0.0056 -0.0005 -0.0028 0.0007 + -0.0006 + 68. (0.01260) BD*( 1) C 6- C 7 + ( 49.97%) 0.7069* C 6 s( 36.30%)p 1.75( 63.52%)d 0.00( 0.13%) + f 0.00( 0.05%) + 0.0000 0.6024 -0.0132 -0.0015 -0.0002 + -0.7649 0.0247 -0.0006 -0.2188 -0.0167 + 0.0055 -0.0357 0.0041 -0.0004 0.0233 + 0.0012 0.0024 -0.0001 -0.0003 -0.0006 + 0.0147 -0.0053 -0.0225 -0.0021 0.0017 + 0.0142 0.0053 -0.0030 -0.0011 -0.0117 + -0.0098 + ( 50.03%) -0.7074* C 7 s( 35.71%)p 1.79( 64.08%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5975 -0.0120 0.0008 -0.0002 + 0.7512 -0.0104 -0.0048 0.2692 -0.0303 + 0.0036 0.0538 0.0022 -0.0005 0.0104 + -0.0039 0.0055 0.0007 -0.0002 -0.0007 + 0.0303 0.0007 -0.0240 -0.0024 -0.0026 + -0.0152 -0.0043 0.0020 0.0007 0.0061 + 0.0139 + 69. (0.33509) BD*( 2) C 6- C 7 + ( 48.95%) 0.6996* C 6 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.04%) + 0.0000 0.0086 0.0019 -0.0005 0.0001 + 0.0801 0.0024 0.0009 -0.0946 -0.0025 + -0.0007 -0.9916 -0.0157 -0.0119 -0.0014 + -0.0008 0.0072 -0.0058 0.0164 -0.0007 + -0.0034 -0.0001 -0.0017 -0.0006 0.0196 + -0.0046 0.0048 -0.0018 0.0016 -0.0006 + -0.0005 + ( 51.05%) -0.7145* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0024 0.0004 0.0001 0.0000 + 0.0988 0.0022 0.0013 -0.0827 -0.0005 + -0.0009 -0.9910 -0.0164 -0.0114 -0.0024 + 0.0003 -0.0173 0.0045 0.0076 0.0023 + 0.0012 -0.0006 -0.0036 0.0004 0.0205 + -0.0042 0.0040 0.0012 -0.0031 0.0000 + 0.0005 + 70. (0.01125) BD*( 1) C 6- H 15 + ( 38.47%) 0.6202* C 6 s( 28.93%)p 2.45( 70.98%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5378 -0.0103 -0.0023 -0.0001 + -0.1922 -0.0059 0.0037 -0.8181 -0.0118 + 0.0063 0.0579 0.0010 0.0001 -0.0079 + 0.0030 0.0003 -0.0006 0.0026 -0.0002 + 0.0152 -0.0052 0.0110 -0.0007 -0.0028 + 0.0039 0.0157 -0.0031 0.0000 0.0073 + 0.0083 + ( 61.53%) -0.7844* H 15 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0014 0.0007 0.0076 0.0275 + -0.0019 + 71. (0.02669) BD*( 1) C 7- C 8 + ( 50.18%) 0.7084* C 7 s( 35.74%)p 1.79( 64.04%)d 0.00( 0.16%) + f 0.00( 0.06%) + 0.0000 -0.5978 0.0049 0.0044 0.0000 + 0.2009 -0.0274 0.0034 0.7727 -0.0083 + -0.0019 -0.0459 -0.0021 0.0003 -0.0032 + 0.0059 -0.0005 -0.0006 0.0054 0.0006 + 0.0324 0.0002 0.0228 0.0009 0.0027 + -0.0027 -0.0161 0.0025 -0.0006 -0.0116 + -0.0123 + ( 49.82%) -0.7058* C 8 s( 38.39%)p 1.60( 61.47%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6195 0.0089 0.0053 -0.0001 + -0.1085 -0.0109 0.0003 -0.7744 0.0191 + -0.0062 0.0526 -0.0025 0.0005 -0.0138 + 0.0025 -0.0003 0.0008 0.0026 0.0010 + 0.0164 -0.0108 0.0180 0.0028 -0.0028 + 0.0026 0.0163 -0.0032 0.0001 0.0066 + 0.0138 + 72. (0.01286) BD*( 1) C 7- H 16 + ( 38.43%) 0.6199* C 7 s( 28.39%)p 2.52( 71.51%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5327 -0.0127 -0.0036 -0.0002 + 0.6186 0.0158 -0.0058 -0.5661 -0.0082 + 0.0038 0.1076 0.0024 -0.0008 0.0193 + -0.0050 -0.0038 0.0005 0.0037 -0.0003 + -0.0015 0.0012 0.0107 -0.0004 -0.0053 + -0.0119 0.0107 0.0005 -0.0049 -0.0061 + -0.0088 + ( 61.57%) -0.7847* H 16 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0008 -0.0213 0.0183 + -0.0036 + 73. (0.02865) BD*( 1) C 8-Br 9 + ( 51.17%) 0.7153* C 8 s( 23.03%)p 3.32( 76.54%)d 0.01( 0.34%) + f 0.00( 0.09%) + 0.0000 0.4793 0.0201 0.0108 0.0001 + -0.8287 -0.0205 0.0285 -0.2717 -0.0085 + 0.0086 -0.0593 -0.0012 0.0022 0.0262 + 0.0015 0.0078 -0.0016 0.0002 0.0010 + 0.0354 0.0021 -0.0367 0.0088 0.0037 + 0.0211 0.0072 -0.0042 -0.0012 -0.0107 + -0.0149 + ( 48.83%) -0.6988*Br 9 s( 13.75%)p 6.26( 86.01%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3694 0.0315 + 0.0000 0.0000 0.0000 0.8779 0.0442 + 0.0033 0.0000 0.0000 0.2885 0.0147 + 0.0009 0.0000 0.0000 0.0639 0.0032 + 0.0002 0.0000 0.0245 -0.0024 0.0011 + 0.0000 0.0052 -0.0006 0.0002 0.0000 + 0.0019 -0.0001 0.0001 0.0000 0.0332 + 0.0033 0.0015 0.0000 -0.0224 0.0028 + -0.0009 -0.0013 -0.0073 -0.0024 0.0014 + 0.0009 0.0056 0.0079 + 74. (0.02540) BD*( 1) C 8- C 10 + ( 50.18%) 0.7084* C 8 s( 38.36%)p 1.60( 61.50%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6193 -0.0082 -0.0031 -0.0003 + 0.5363 -0.0030 0.0011 -0.5636 0.0227 + -0.0024 0.0961 -0.0021 0.0003 -0.0185 + 0.0114 0.0053 0.0013 -0.0041 -0.0015 + 0.0059 0.0008 -0.0181 -0.0026 -0.0049 + -0.0105 0.0106 0.0000 -0.0056 -0.0103 + -0.0101 + ( 49.82%) -0.7058* C 10 s( 35.98%)p 1.77( 63.79%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5998 -0.0091 -0.0046 -0.0001 + -0.6068 0.0233 -0.0037 0.5066 0.0116 + -0.0027 -0.1114 0.0008 -0.0002 -0.0308 + 0.0026 0.0054 -0.0008 -0.0074 -0.0004 + -0.0093 -0.0061 -0.0224 -0.0009 0.0053 + 0.0106 -0.0109 -0.0008 0.0062 0.0079 + 0.0150 + 75. (0.39258) BD*( 2) C 8- C 10 + ( 46.44%) 0.6815* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0017 -0.0001 0.0000 0.0000 + 0.0960 0.0001 0.0015 -0.0795 -0.0008 + -0.0013 -0.9916 -0.0018 -0.0158 -0.0008 + 0.0011 0.0001 -0.0129 0.0065 0.0008 + -0.0006 -0.0011 -0.0009 -0.0024 0.0235 + -0.0058 0.0045 -0.0005 -0.0019 0.0003 + 0.0001 + ( 53.56%) -0.7319* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0018 -0.0001 -0.0002 0.0000 + 0.1022 -0.0005 0.0012 -0.0931 -0.0002 + -0.0010 -0.9899 0.0017 -0.0102 0.0020 + -0.0009 0.0004 -0.0063 -0.0168 0.0046 + 0.0013 0.0002 0.0027 -0.0018 0.0206 + -0.0058 0.0044 -0.0025 0.0000 0.0002 + -0.0004 + 76. (0.01938) BD*( 1) C 10- C 11 + ( 50.91%) 0.7135* C 10 s( 35.74%)p 1.79( 64.04%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5977 -0.0075 -0.0011 -0.0001 + 0.7660 -0.0196 -0.0025 0.2232 0.0146 + -0.0034 0.0570 -0.0030 0.0003 0.0250 + 0.0010 0.0047 -0.0001 0.0008 -0.0004 + 0.0220 -0.0032 -0.0241 -0.0011 -0.0024 + -0.0144 -0.0056 0.0036 0.0014 0.0123 + 0.0098 + ( 49.09%) -0.7007* C 11 s( 36.16%)p 1.76( 63.72%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.6012 -0.0098 -0.0029 -0.0002 + -0.7500 0.0028 0.0016 -0.2657 0.0148 + -0.0040 -0.0620 -0.0001 -0.0004 0.0069 + -0.0059 0.0046 0.0001 -0.0009 -0.0015 + 0.0193 -0.0027 -0.0160 -0.0001 0.0032 + 0.0155 0.0041 -0.0031 -0.0010 -0.0079 + -0.0135 + 77. (0.01419) BD*( 1) C 10- H 17 + ( 38.52%) 0.6206* C 10 s( 28.11%)p 2.55( 71.79%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5301 -0.0123 -0.0056 -0.0001 + 0.1769 0.0031 -0.0009 0.8264 0.0154 + -0.0087 -0.0585 -0.0015 0.0009 -0.0055 + 0.0041 -0.0004 -0.0011 0.0036 0.0001 + 0.0164 -0.0056 0.0131 0.0002 0.0030 + -0.0037 -0.0163 0.0030 0.0003 -0.0071 + -0.0083 + ( 61.48%) -0.7841* H 17 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0008 -0.0070 -0.0273 + 0.0019 + 78. (0.01688) BD*( 1) C 11- C 12 + ( 50.31%) 0.7093* C 11 s( 30.97%)p 2.22( 68.91%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5565 -0.0024 0.0037 0.0000 + 0.6224 0.0106 -0.0108 -0.5298 0.0086 + 0.0029 0.1440 -0.0030 0.0005 -0.0173 + 0.0060 0.0042 -0.0021 -0.0052 0.0004 + 0.0073 0.0014 -0.0140 -0.0005 -0.0069 + -0.0119 0.0090 0.0009 -0.0074 -0.0054 + -0.0120 + ( 49.69%) -0.7049* C 12 s( 28.91%)p 2.45( 70.95%)d 0.00( 0.12%) + f 0.00( 0.02%) + 0.0000 0.5375 -0.0155 -0.0010 0.0001 + -0.6506 -0.0123 -0.0015 0.5103 0.0004 + -0.0038 -0.1602 -0.0004 0.0005 -0.0277 + 0.0020 0.0062 0.0017 -0.0126 0.0021 + 0.0000 -0.0024 -0.0142 0.0008 0.0079 + 0.0062 -0.0006 0.0002 -0.0002 0.0038 + 0.0091 + 79. (0.00894) BD*( 1) C 12- H 18 + ( 37.73%) 0.6142* C 12 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.06%) + f 0.00( 0.02%) + 0.0000 -0.4923 -0.0013 -0.0008 0.0001 + 0.1864 -0.0049 -0.0002 0.8226 -0.0048 + 0.0011 0.2131 -0.0049 -0.0036 -0.0088 + 0.0013 -0.0016 -0.0003 -0.0135 -0.0001 + 0.0153 -0.0055 0.0086 -0.0024 -0.0076 + -0.0046 -0.0039 0.0001 0.0007 -0.0039 + -0.0075 + ( 62.27%) -0.7891* H 18 s( 99.91%)p 0.00( 0.09%) + -0.9995 0.0021 0.0002 -0.0048 -0.0294 + -0.0070 + 80. (0.01592) BD*( 1) C 12- H 19 + ( 37.84%) 0.6152* C 12 s( 21.71%)p 3.60( 78.19%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.4658 -0.0086 -0.0005 0.0003 + -0.1818 0.0041 0.0006 -0.0134 0.0108 + 0.0039 -0.8652 0.0003 -0.0017 -0.0031 + -0.0009 -0.0140 -0.0004 -0.0097 0.0033 + -0.0044 -0.0016 -0.0239 0.0039 -0.0079 + -0.0043 0.0010 -0.0009 0.0015 -0.0044 + -0.0061 + ( 62.16%) -0.7884* H 19 s( 99.91%)p 0.00( 0.09%) + -0.9995 0.0031 0.0001 0.0056 -0.0001 + 0.0301 + 81. (0.00360) RY ( 1) O 1 s( 0.01%)p 1.00( 98.43%)d 0.02( 1.55%) + f 0.00( 0.00%) + 0.0000 -0.0001 0.0062 0.0058 0.0011 + -0.0079 0.5078 0.0401 -0.0128 0.7632 + 0.0607 0.0064 -0.3713 -0.0224 -0.0047 + 0.0289 -0.0070 -0.0510 -0.0060 0.0010 + 0.0201 0.1045 -0.0049 0.0256 0.0038 + 0.0007 -0.0028 -0.0026 -0.0018 0.0011 + -0.0006 + 82. (0.00034) RY ( 2) O 1 s( 70.70%)p 0.28( 19.78%)d 0.13( 8.93%) + f 0.01( 0.60%) + 0.0000 -0.0003 0.8401 0.0345 -0.0028 + 0.0078 -0.3306 0.1121 -0.0150 0.2436 + -0.0813 -0.0031 0.0711 -0.0678 -0.2260 + -0.0008 -0.1123 0.0136 -0.0087 0.0235 + -0.1152 0.0178 -0.1048 0.0155 0.0181 + 0.0020 0.0231 -0.0335 -0.0143 0.0194 + 0.0583 + 83. (0.00015) RY ( 3) O 1 s( 0.24%)p99.99( 95.57%)d16.23( 3.88%) + f 1.31( 0.31%) + 0.0000 -0.0009 0.0485 0.0029 0.0053 + 0.0074 0.4416 0.0378 -0.0035 0.1183 + 0.0424 0.0141 0.8621 0.0003 -0.0249 + -0.0302 0.0685 0.0621 0.0090 -0.0798 + -0.0240 0.0647 -0.1233 -0.0479 -0.0144 + 0.0040 0.0255 -0.0223 -0.0343 0.0205 + -0.0125 + 84. (0.00008) RY ( 4) O 1 s( 8.35%)p 1.34( 11.18%)d 9.51( 79.36%) + f 0.13( 1.12%) + 85. (0.00004) RY ( 5) O 1 s( 7.08%)p 1.77( 12.51%)d10.90( 77.16%) + f 0.46( 3.26%) + 86. (0.00003) RY ( 6) O 1 s( 1.87%)p15.96( 29.80%)d34.52( 64.43%) + f 2.09( 3.91%) + 87. (0.00001) RY ( 7) O 1 s( 5.70%)p 8.66( 49.36%)d 7.46( 42.55%) + f 0.42( 2.39%) + 88. (0.00001) RY ( 8) O 1 s( 32.19%)p 1.84( 59.25%)d 0.23( 7.53%) + f 0.03( 1.03%) + 89. (0.00000) RY ( 9) O 1 s( 1.91%)p 3.57( 6.81%)d46.58( 88.76%) + f 1.32( 2.52%) + 90. (0.00000) RY (10) O 1 s( 4.65%)p 3.47( 16.14%)d16.11( 74.91%) + f 0.93( 4.30%) + 91. (0.00000) RY (11) O 1 s( 40.34%)p 0.48( 19.19%)d 0.39( 15.89%) + f 0.61( 24.59%) + 92. (0.00000) RY (12) O 1 s( 4.07%)p14.25( 57.99%)d 7.08( 28.81%) + f 2.25( 9.13%) + 93. (0.00000) RY (13) O 1 s( 33.16%)p 0.17( 5.76%)d 1.74( 57.84%) + f 0.10( 3.24%) + 94. (0.00000) RY (14) O 1 s( 3.48%)p15.31( 53.30%)d10.15( 35.35%) + f 2.26( 7.87%) + 95. (0.00000) RY (15) O 1 s( 3.72%)p 2.12( 7.86%)d18.40( 68.39%) + f 5.39( 20.03%) + 96. (0.00000) RY (16) O 1 s( 43.89%)p 0.03( 1.14%)d 0.77( 33.95%) + f 0.48( 21.02%) + 97. (0.00000) RY (17) O 1 s( 2.06%)p 0.05( 0.11%)d42.03( 86.44%) + f 5.54( 11.39%) + 98. (0.00000) RY (18) O 1 s( 2.71%)p 8.71( 23.62%)d10.74( 29.12%) + f16.43( 44.55%) + 99. (0.00000) RY (19) O 1 s( 6.18%)p 0.04( 0.23%)d 6.40( 39.56%) + f 8.75( 54.04%) + 100. (0.00000) RY (20) O 1 s( 0.44%)p25.08( 11.01%)d67.24( 29.52%) + f99.99( 59.03%) + 101. (0.00000) RY (21) O 1 s( 1.15%)p 2.96( 3.41%)d 8.13( 9.36%) + f74.77( 86.08%) + 102. (0.00000) RY (22) O 1 s( 2.77%)p 0.09( 0.26%)d17.75( 49.15%) + f17.27( 47.82%) + 103. (0.00000) RY (23) O 1 s( 3.74%)p 0.42( 1.59%)d 6.70( 25.09%) + f18.59( 69.58%) + 104. (0.00000) RY (24) O 1 s( 0.30%)p 1.80( 0.54%)d17.17( 5.13%) + f99.99( 94.04%) + 105. (0.00000) RY (25) O 1 s( 3.12%)p 0.86( 2.67%)d 6.19( 19.28%) + f24.05( 74.93%) + 106. (0.00000) RY (26) O 1 s( 16.30%)p 0.84( 13.74%)d 1.03( 16.79%) + f 3.26( 53.18%) + 107. (0.01446) RY ( 1) C 2 s( 23.31%)p 3.26( 75.89%)d 0.03( 0.62%) + f 0.01( 0.18%) + 0.0000 0.0412 0.4795 -0.0388 -0.0042 + 0.0462 0.6249 0.0128 -0.0449 -0.5418 + -0.0055 -0.0193 -0.2648 -0.0029 -0.0050 + -0.0545 -0.0058 -0.0267 0.0096 0.0264 + -0.0040 0.0059 -0.0118 -0.0385 -0.0156 + 0.0098 -0.0124 0.0077 -0.0215 0.0151 + 0.0233 + 108. (0.00375) RY ( 2) C 2 s( 0.48%)p99.99( 51.95%)d98.96( 47.41%) + f 0.35( 0.17%) + 0.0000 0.0019 0.0443 0.0527 -0.0069 + -0.0112 -0.3856 0.0028 -0.0171 -0.5429 + 0.0182 0.0084 0.2708 -0.0435 -0.1552 + 0.0591 0.2757 -0.0148 0.0142 -0.0156 + -0.5870 0.1037 -0.1161 0.0324 0.0003 + -0.0031 0.0081 0.0178 -0.0035 -0.0334 + 0.0131 + 109. (0.00112) RY ( 3) C 2 s( 29.10%)p 1.03( 29.83%)d 1.38( 40.16%) + f 0.03( 0.91%) + 0.0000 -0.0021 0.5269 0.1153 -0.0068 + 0.0359 -0.3411 -0.1105 -0.0193 0.2186 + 0.0802 0.0198 -0.3333 -0.0492 0.2579 + -0.1180 -0.1557 0.1126 0.0149 0.1725 + -0.2895 0.0364 0.3611 0.1967 0.0379 + 0.0195 0.0703 0.0062 -0.0023 -0.0130 + -0.0462 + 110. (0.00090) RY ( 4) C 2 s( 16.37%)p 1.77( 28.94%)d 3.26( 53.41%) + f 0.08( 1.28%) + 0.0000 -0.0028 0.4011 0.0529 0.0018 + 0.0006 0.1288 0.0617 -0.0249 0.3230 + 0.0830 -0.0400 0.3795 0.1073 0.0972 + -0.2019 0.3918 0.0683 -0.4822 -0.0054 + 0.0304 0.1240 -0.2756 0.0300 -0.0264 + -0.0513 0.0128 0.0290 0.0489 -0.0721 + 0.0304 + 111. (0.00047) RY ( 5) C 2 s( 2.05%)p 6.22( 12.76%)d40.81( 83.73%) + f 0.71( 1.46%) + 0.0000 0.0012 0.1051 0.0967 -0.0113 + -0.0078 -0.1298 -0.2023 0.0091 -0.2184 + -0.0197 -0.0070 0.1433 -0.0317 -0.4055 + 0.1406 -0.0931 0.2950 -0.3877 -0.2158 + 0.3527 -0.1759 0.3502 0.2874 0.0446 + 0.0313 0.0128 -0.0848 0.0032 -0.0560 + -0.0330 + 112. (0.00032) RY ( 6) C 2 s( 3.97%)p 5.51( 21.89%)d17.35( 68.91%) + f 1.31( 5.22%) + 0.0000 -0.0008 0.0939 0.1755 -0.0106 + 0.0100 -0.1439 0.0663 -0.0022 -0.2765 + 0.0332 -0.0047 0.3370 0.0503 0.5805 + -0.0074 -0.1060 0.3417 0.2519 -0.0271 + 0.2894 -0.2237 -0.0694 -0.1461 0.1787 + -0.0613 -0.0698 0.0524 0.0820 -0.0465 + -0.0067 + 113. (0.00021) RY ( 7) C 2 s( 8.34%)p 0.89( 7.43%)d 7.55( 62.99%) + f 2.55( 21.24%) + 0.0000 -0.0154 0.0216 0.2859 0.0311 + -0.0021 0.1221 0.1045 -0.0022 0.1186 + -0.1176 0.0020 -0.1407 0.0280 0.1425 + 0.6322 -0.0127 -0.0732 -0.1834 -0.3234 + -0.2047 -0.0038 0.0229 -0.1541 0.0924 + -0.0933 -0.0632 0.1932 0.1253 -0.2898 + -0.2327 + 114. (0.00012) RY ( 8) C 2 s( 7.94%)p 1.93( 15.30%)d 8.89( 70.58%) + f 0.78( 6.18%) + 0.0000 -0.0102 0.2721 -0.0208 0.0695 + 0.0067 -0.2713 -0.0153 -0.0040 0.0202 + -0.1041 0.0001 -0.1896 -0.1787 -0.0720 + -0.1293 0.1165 -0.3155 0.2098 -0.4937 + 0.2138 -0.2841 -0.3623 0.1589 -0.0742 + -0.0175 0.0892 0.1423 0.0627 0.1043 + -0.1138 + 115. (0.00009) RY ( 9) C 2 s( 3.16%)p 3.18( 10.06%)d24.61( 77.88%) + f 2.81( 8.90%) + 116. (0.00005) RY (10) C 2 s( 13.06%)p 2.17( 28.31%)d 3.04( 39.75%) + f 1.44( 18.88%) + 117. (0.00003) RY (11) C 2 s( 2.91%)p 7.30( 21.23%)d18.36( 53.41%) + f 7.72( 22.45%) + 118. (0.00002) RY (12) C 2 s( 2.94%)p 3.95( 11.62%)d 8.45( 24.84%) + f20.61( 60.59%) + 119. (0.00002) RY (13) C 2 s( 7.18%)p 1.13( 8.09%)d 9.30( 66.74%) + f 2.51( 17.99%) + 120. (0.00001) RY (14) C 2 s( 6.68%)p 5.60( 37.41%)d 2.30( 15.37%) + f 6.07( 40.54%) + 121. (0.00000) RY (15) C 2 s( 21.39%)p 2.77( 59.36%)d 0.66( 14.12%) + f 0.24( 5.13%) + 122. (0.00000) RY (16) C 2 s( 28.34%)p 1.84( 52.09%)d 0.29( 8.24%) + f 0.40( 11.33%) + 123. (0.00000) RY (17) C 2 s( 10.17%)p 0.79( 8.07%)d 3.61( 36.70%) + f 4.43( 45.06%) + 124. (0.00000) RY (18) C 2 s( 9.51%)p 1.00( 9.47%)d 5.48( 52.11%) + f 3.04( 28.91%) + 125. (0.00000) RY (19) C 2 s( 53.14%)p 0.05( 2.81%)d 0.35( 18.81%) + f 0.47( 25.24%) + 126. (0.00000) RY (20) C 2 s( 3.82%)p14.30( 54.71%)d 6.93( 26.51%) + f 3.91( 14.96%) + 127. (0.00000) RY (21) C 2 s( 1.29%)p 0.73( 0.95%)d 7.17( 9.28%) + f68.41( 88.48%) + 128. (0.00000) RY (22) C 2 s( 3.12%)p 3.21( 10.02%)d 7.71( 24.02%) + f20.17( 62.85%) + 129. (0.00000) RY (23) C 2 s( 9.81%)p 0.97( 9.48%)d 2.17( 21.33%) + f 6.05( 59.39%) + 130. (0.00000) RY (24) C 2 s( 1.50%)p 0.75( 1.12%)d 8.70( 13.06%) + f56.21( 84.32%) + 131. (0.00000) RY (25) C 2 s( 20.14%)p 0.47( 9.48%)d 1.21( 24.35%) + f 2.28( 46.02%) + 132. (0.00000) RY (26) C 2 s( 10.07%)p 2.23( 22.45%)d 4.50( 45.25%) + f 2.21( 22.23%) + 133. (0.00407) RY ( 1) C 3 s( 4.18%)p18.96( 79.27%)d 3.86( 16.12%) + f 0.10( 0.43%) + 0.0000 0.0144 0.1995 0.0424 -0.0015 + -0.0233 -0.5962 -0.0404 0.0489 0.4353 + -0.1836 0.0243 0.4564 -0.0229 -0.0301 + 0.0617 0.2189 0.0671 0.0854 0.0006 + -0.3062 -0.0006 0.0219 0.0502 -0.0021 + 0.0122 -0.0108 -0.0326 -0.0087 0.0473 + 0.0251 + 134. (0.00199) RY ( 2) C 3 s( 20.85%)p 0.61( 12.73%)d 3.15( 65.72%) + f 0.03( 0.70%) + 0.0000 0.0092 0.4564 -0.0106 -0.0025 + -0.0110 0.1250 0.0432 0.0029 0.0948 + -0.0014 0.0286 0.0068 -0.3159 0.4023 + -0.0156 -0.3881 -0.0419 0.2160 0.0458 + -0.0382 -0.1243 0.5103 -0.1290 0.0472 + -0.0640 0.0207 0.0101 -0.0115 -0.0059 + 0.0025 + 135. (0.00141) RY ( 3) C 3 s( 0.51%)p99.99( 84.91%)d27.10( 13.90%) + f 1.34( 0.68%) + 0.0000 0.0131 0.0578 -0.0363 -0.0173 + -0.0332 0.6515 0.1743 0.0045 0.5423 + -0.0101 -0.0029 0.3133 0.0279 0.0170 + -0.0240 0.1607 0.0794 -0.0524 0.1034 + 0.0962 -0.1802 -0.1931 0.1163 0.0279 + 0.0218 -0.0276 -0.0077 0.0325 -0.0313 + -0.0523 + 136. (0.00095) RY ( 4) C 3 s( 41.64%)p 0.69( 28.85%)d 0.59( 24.76%) + f 0.11( 4.75%) + 0.0000 -0.0125 0.6418 -0.0633 0.0173 + -0.0175 0.1178 0.0513 0.0198 -0.4733 + -0.0238 0.0067 0.1088 0.1867 0.1627 + -0.0781 0.3215 0.0376 -0.2335 0.0336 + -0.1461 0.0116 -0.1646 0.0777 -0.0593 + 0.0696 -0.0333 -0.0899 -0.0312 0.1576 + 0.0641 + 137. (0.00060) RY ( 5) C 3 s( 7.49%)p 4.42( 33.07%)d 7.62( 57.03%) + f 0.32( 2.42%) + 0.0000 0.0130 0.2530 0.0945 -0.0422 + 0.0041 0.1820 -0.0272 0.0051 0.1261 + -0.2579 0.0073 -0.4368 -0.1531 -0.4855 + -0.2311 0.0674 0.0225 0.2395 0.1132 + -0.3791 0.2451 -0.0444 -0.0128 0.0670 + -0.0343 -0.0489 0.0472 -0.0046 -0.0237 + -0.1155 + 138. (0.00038) RY ( 6) C 3 s( 1.97%)p24.95( 49.18%)d23.05( 45.44%) + f 1.73( 3.41%) + 0.0000 -0.0030 0.1389 -0.0042 0.0198 + -0.0095 -0.1684 -0.0878 0.0115 0.3817 + 0.1660 0.0072 -0.5118 -0.1428 0.1859 + 0.1210 0.1590 0.1129 -0.4898 0.1321 + 0.0931 -0.0612 -0.1198 -0.2882 -0.0553 + 0.0373 0.0826 0.0120 -0.0648 0.1324 + -0.0303 + 139. (0.00019) RY ( 7) C 3 s( 3.99%)p 2.17( 8.65%)d19.66( 78.37%) + f 2.26( 9.00%) + 0.0000 0.0100 0.1655 -0.0987 -0.0512 + -0.0119 -0.1446 0.0381 -0.0244 -0.1193 + -0.1548 0.0066 0.0700 -0.1423 -0.1279 + 0.0347 0.2682 0.2062 0.2517 0.3334 + 0.6695 0.1052 0.0236 -0.1315 0.1595 + 0.0130 0.1066 0.0256 -0.0072 -0.1571 + -0.1662 + 140. (0.00009) RY ( 8) C 3 s( 9.25%)p 6.01( 55.58%)d 3.37( 31.15%) + f 0.43( 4.02%) + 141. (0.00007) RY ( 9) C 3 s( 1.01%)p30.69( 30.91%)d57.51( 57.91%) + f10.11( 10.18%) + 142. (0.00006) RY (10) C 3 s( 2.60%)p16.77( 43.60%)d16.80( 43.66%) + f 3.90( 10.14%) + 143. (0.00002) RY (11) C 3 s( 4.52%)p 1.89( 8.53%)d10.76( 48.68%) + f 8.46( 38.26%) + 144. (0.00001) RY (12) C 3 s( 13.47%)p 1.43( 19.31%)d 4.61( 62.03%) + f 0.38( 5.18%) + 145. (0.00001) RY (13) C 3 s( 12.34%)p 2.11( 26.07%)d 4.39( 54.17%) + f 0.60( 7.43%) + 146. (0.00001) RY (14) C 3 s( 7.05%)p 4.94( 34.83%)d 7.10( 50.12%) + f 1.14( 8.01%) + 147. (0.00000) RY (15) C 3 s( 42.09%)p 0.49( 20.49%)d 0.50( 20.94%) + f 0.39( 16.48%) + 148. (0.00000) RY (16) C 3 s( 9.63%)p 1.52( 14.67%)d 3.30( 31.77%) + f 4.56( 43.93%) + 149. (0.00000) RY (17) C 3 s( 3.92%)p 2.55( 9.99%)d17.42( 68.36%) + f 4.52( 17.72%) + 150. (0.00000) RY (18) C 3 s( 10.83%)p 1.23( 13.28%)d 5.06( 54.84%) + f 1.94( 21.05%) + 151. (0.00000) RY (19) C 3 s( 5.94%)p 0.29( 1.75%)d 2.58( 15.31%) + f12.97( 77.01%) + 152. (0.00000) RY (20) C 3 s( 1.64%)p 0.47( 0.76%)d15.53( 25.40%) + f44.15( 72.20%) + 153. (0.00000) RY (21) C 3 s( 42.75%)p 0.03( 1.47%)d 0.22( 9.53%) + f 1.08( 46.25%) + 154. (0.00000) RY (22) C 3 s( 5.01%)p 0.06( 0.30%)d 6.08( 30.46%) + f12.83( 64.24%) + 155. (0.00000) RY (23) C 3 s( 16.63%)p 0.15( 2.51%)d 0.49( 8.11%) + f 4.38( 72.75%) + 156. (0.00000) RY (24) C 3 s( 2.22%)p 2.91( 6.44%)d 9.19( 20.38%) + f32.02( 70.96%) + 157. (0.00000) RY (25) C 3 s( 10.55%)p 0.25( 2.68%)d 3.77( 39.71%) + f 4.46( 47.07%) + 158. (0.00000) RY (26) C 3 s( 17.90%)p 0.60( 10.78%)d 1.43( 25.65%) + f 2.55( 45.67%) + 159. (0.00375) RY ( 1) O 4 s( 0.01%)p99.99( 99.09%)d73.15( 0.87%) + f 1.99( 0.02%) + 0.0000 0.0015 0.0097 0.0046 -0.0014 + 0.0014 -0.1976 -0.0213 -0.0085 0.6204 + 0.0403 0.0073 -0.7512 -0.0222 0.0120 + 0.0169 -0.0482 -0.0156 -0.0051 -0.0239 + -0.0142 -0.0409 -0.0190 -0.0541 0.0008 + -0.0016 0.0132 0.0054 0.0019 0.0052 + 0.0007 + 160. (0.00238) RY ( 2) O 4 s( 5.41%)p16.45( 88.95%)d 1.02( 5.52%) + f 0.02( 0.12%) + 0.0000 0.0059 0.2323 -0.0064 -0.0022 + 0.0056 0.2238 -0.0095 -0.0122 0.7317 + 0.0467 -0.0072 0.5488 -0.0170 0.0283 + 0.0675 0.1034 0.0664 -0.0408 0.0603 + -0.0747 -0.1343 0.0683 0.0337 0.0043 + -0.0098 -0.0024 0.0119 -0.0193 0.0187 + 0.0159 + 161. (0.00037) RY ( 3) O 4 s( 7.16%)p 9.93( 71.04%)d 2.88( 20.63%) + f 0.16( 1.17%) + 0.0000 0.0040 0.2459 0.1052 0.0020 + -0.0006 0.7786 0.0717 -0.0020 -0.1034 + -0.0848 -0.0068 -0.2824 0.0365 -0.1934 + -0.1518 -0.2328 -0.0049 0.0138 0.0757 + -0.2455 -0.1309 0.0741 0.0535 0.0101 + 0.0145 -0.0170 0.0329 0.0582 -0.0717 + 0.0387 + 162. (0.00027) RY ( 4) O 4 s( 64.41%)p 0.25( 15.87%)d 0.28( 18.07%) + f 0.03( 1.65%) + 0.0000 0.0018 0.7696 0.2275 0.0036 + -0.0223 -0.3530 0.0806 0.0084 -0.1504 + 0.0625 0.0080 -0.0204 0.0011 -0.1879 + 0.2358 0.0426 0.0230 0.2155 -0.0607 + -0.1776 -0.0240 0.0109 0.0713 0.0585 + -0.0016 -0.0082 -0.0297 0.0588 -0.0007 + -0.0932 + 163. (0.00013) RY ( 5) O 4 s( 1.45%)p 2.97( 4.31%)d62.37( 90.34%) + f 2.70( 3.91%) + 0.0000 0.0030 0.1149 0.0356 0.0036 + 0.0317 0.1226 0.0269 0.0001 -0.0569 + -0.0588 0.0078 -0.1120 -0.0838 0.2299 + -0.3187 0.5687 0.5551 0.1766 -0.0646 + 0.0325 0.0494 -0.0145 -0.2798 0.1009 + -0.0957 0.0602 -0.0594 -0.0868 -0.0667 + -0.0251 + 164. (0.00007) RY ( 6) O 4 s( 1.44%)p 2.97( 4.27%)d64.43( 92.79%) + f 1.04( 1.50%) + 165. (0.00005) RY ( 7) O 4 s( 7.96%)p 0.47( 3.72%)d10.82( 86.14%) + f 0.27( 2.18%) + 166. (0.00004) RY ( 8) O 4 s( 5.63%)p 0.40( 2.24%)d15.98( 90.02%) + f 0.37( 2.10%) + 167. (0.00003) RY ( 9) O 4 s( 12.85%)p 2.72( 34.98%)d 3.94( 50.59%) + f 0.12( 1.58%) + 168. (0.00002) RY (10) O 4 s( 25.00%)p 1.75( 43.76%)d 1.00( 25.10%) + f 0.25( 6.14%) + 169. (0.00001) RY (11) O 4 s( 24.93%)p 1.48( 36.82%)d 1.43( 35.69%) + f 0.10( 2.57%) + 170. (0.00001) RY (12) O 4 s( 4.12%)p14.27( 58.77%)d 7.06( 29.06%) + f 1.96( 8.05%) + 171. (0.00001) RY (13) O 4 s( 1.81%)p12.76( 23.10%)d30.61( 55.40%) + f10.88( 19.69%) + 172. (0.00000) RY (14) O 4 s( 5.52%)p 7.81( 43.12%)d 5.56( 30.69%) + f 3.74( 20.67%) + 173. (0.00000) RY (15) O 4 s( 30.21%)p 0.04( 1.14%)d 1.54( 46.54%) + f 0.73( 22.10%) + 174. (0.00000) RY (16) O 4 s( 5.16%)p 0.12( 0.64%)d 5.64( 29.11%) + f12.61( 65.09%) + 175. (0.00000) RY (17) O 4 s( 18.01%)p 0.96( 17.28%)d 1.54( 27.77%) + f 2.05( 36.94%) + 176. (0.00000) RY (18) O 4 s( 11.60%)p 2.27( 26.38%)d 1.14( 13.16%) + f 4.21( 48.86%) + 177. (0.00000) RY (19) O 4 s( 14.53%)p 0.19( 2.78%)d 2.17( 31.60%) + f 3.52( 51.10%) + 178. (0.00000) RY (20) O 4 s( 6.10%)p 0.11( 0.65%)d 5.88( 35.87%) + f 9.40( 57.38%) + 179. (0.00000) RY (21) O 4 s( 11.07%)p 0.11( 1.20%)d 1.35( 14.93%) + f 6.58( 72.80%) + 180. (0.00000) RY (22) O 4 s( 26.66%)p 0.08( 2.06%)d 0.34( 9.05%) + f 2.33( 62.23%) + 181. (0.00000) RY (23) O 4 s( 0.94%)p 2.19( 2.05%)d46.71( 43.71%) + f56.96( 53.31%) + 182. (0.00000) RY (24) O 4 s( 2.25%)p 0.06( 0.13%)d 2.14( 4.81%) + f41.16( 92.80%) + 183. (0.00000) RY (25) O 4 s( 4.73%)p 1.82( 8.59%)d14.30( 67.65%) + f 4.02( 19.03%) + 184. (0.00000) RY (26) O 4 s( 1.15%)p 6.83( 7.85%)d38.26( 44.01%) + f40.85( 46.99%) + 185. (0.00477) RY ( 1) C 5 s( 1.27%)p70.92( 89.89%)d 6.91( 8.76%) + f 0.07( 0.08%) + 0.0000 0.0229 0.0703 0.0847 -0.0056 + 0.0075 0.8098 -0.0387 0.0228 0.4772 + -0.1034 0.0106 0.0047 -0.0492 0.1463 + -0.0855 0.1706 0.0490 0.0345 -0.0413 + -0.0143 -0.1534 0.0181 0.0220 -0.0052 + 0.0213 -0.0072 0.0088 -0.0047 -0.0141 + -0.0004 + 186. (0.00314) RY ( 2) C 5 s( 2.17%)p36.90( 79.94%)d 8.12( 17.58%) + f 0.14( 0.31%) + 0.0000 -0.0105 0.1115 -0.0954 0.0040 + -0.0127 0.3215 0.0676 -0.0065 -0.6797 + 0.0716 0.0237 -0.4401 -0.1728 -0.0107 + -0.0405 0.3934 -0.0246 0.0967 -0.0632 + 0.0317 0.0363 0.0552 0.0016 -0.0244 + -0.0336 0.0091 0.0233 -0.0015 0.0170 + 0.0216 + 187. (0.00197) RY ( 3) C 5 s( 30.28%)p 1.24( 37.46%)d 1.05( 31.75%) + f 0.02( 0.51%) + 0.0000 0.0100 0.5489 0.0371 -0.0056 + 0.0292 -0.3119 0.0253 0.0176 0.3797 + -0.1230 0.0137 -0.3194 -0.1183 0.0048 + 0.2482 0.3675 0.0950 0.0648 0.0367 + -0.1405 0.2682 0.1117 0.0447 -0.0137 + 0.0586 0.0185 0.0307 0.0022 0.0146 + -0.0024 + 188. (0.00141) RY ( 4) C 5 s( 4.39%)p 5.15( 22.63%)d16.06( 70.53%) + f 0.56( 2.45%) + 0.0000 -0.0028 0.1710 0.1207 0.0103 + -0.0053 0.0788 0.0978 0.0187 -0.0978 + -0.3083 -0.0050 -0.3192 0.0598 0.4382 + -0.1945 -0.5234 -0.1484 -0.2120 -0.0636 + -0.2041 0.2928 -0.0550 -0.0086 0.0410 + -0.0221 -0.0014 -0.0145 -0.0104 -0.0876 + 0.1197 + 189. (0.00117) RY ( 5) C 5 s( 18.86%)p 3.16( 59.61%)d 0.97( 18.23%) + f 0.17( 3.30%) + 0.0000 0.0026 0.4225 0.1003 0.0022 + 0.0144 0.0866 -0.1113 0.0111 -0.3224 + -0.0957 0.0030 0.6671 0.1333 0.1278 + -0.0352 0.0789 0.1900 0.2007 -0.0288 + -0.2066 0.1705 0.0399 0.0892 -0.0124 + 0.0532 0.0009 -0.0765 -0.0333 -0.1141 + 0.1001 + 190. (0.00045) RY ( 6) C 5 s( 1.73%)p 2.45( 4.24%)d53.58( 92.59%) + f 0.84( 1.44%) + 0.0000 0.0001 -0.0293 0.1281 0.0038 + 0.0040 0.0053 0.0239 -0.0013 -0.0424 + 0.1250 -0.0111 0.1555 0.0032 0.1160 + -0.0734 0.3276 0.0072 -0.8028 0.3282 + 0.0607 0.1166 0.1257 -0.1203 -0.0169 + 0.0206 0.0128 -0.0371 -0.0570 -0.0816 + 0.0479 + 191. (0.00035) RY ( 7) C 5 s( 24.72%)p 0.58( 14.24%)d 2.36( 58.38%) + f 0.11( 2.66%) + 0.0000 -0.0043 0.4940 -0.0542 -0.0143 + 0.0024 -0.0428 -0.3243 0.0016 -0.0168 + 0.0996 -0.0004 -0.0856 -0.1336 -0.3555 + -0.3457 -0.2185 -0.0878 -0.1918 0.0584 + -0.1000 -0.4796 0.0363 0.0322 -0.0235 + -0.0690 0.0062 0.0641 0.0333 -0.1232 + 0.0287 + 192. (0.00023) RY ( 8) C 5 s( 18.52%)p 1.25( 23.08%)d 2.91( 53.91%) + f 0.24( 4.48%) + 0.0000 0.0019 -0.0084 0.4295 0.0258 + 0.0032 0.1194 -0.3660 0.0058 -0.1452 + 0.1711 -0.0001 -0.0577 -0.1700 0.0939 + 0.6543 -0.2210 -0.0473 -0.0208 0.1683 + -0.0917 -0.1164 -0.0022 -0.0214 0.0520 + 0.1352 -0.0524 0.1180 0.0735 0.0152 + -0.0393 + 193. (0.00022) RY ( 9) C 5 s( 24.95%)p 0.08( 1.91%)d 2.56( 63.75%) + f 0.38( 9.39%) + 0.0000 -0.0065 0.0261 0.4988 0.0021 + 0.0013 0.0266 -0.0664 -0.0097 0.0450 + 0.0939 -0.0006 -0.0493 -0.0238 -0.2934 + -0.2374 0.0339 -0.0089 0.1700 0.0258 + 0.2542 0.3354 -0.3960 -0.3611 -0.0290 + -0.0540 0.1177 0.0255 0.0190 -0.2743 + 0.0072 + 194. (0.00013) RY (10) C 5 s( 14.22%)p 1.12( 15.97%)d 3.98( 56.52%) + f 0.94( 13.29%) + 0.0000 -0.0083 0.0790 0.3684 -0.0113 + -0.0127 -0.2103 0.1234 0.0013 -0.0698 + -0.1919 -0.0030 -0.0274 0.2400 0.3122 + -0.0636 0.2632 -0.0850 0.0407 -0.0866 + -0.0557 -0.5229 -0.2242 -0.2263 0.0351 + -0.1369 -0.1106 -0.0521 -0.1203 0.1953 + -0.2131 + 195. (0.00007) RY (11) C 5 s( 8.37%)p 2.17( 18.17%)d 4.90( 40.97%) + f 3.88( 32.50%) + 196. (0.00005) RY (12) C 5 s( 7.87%)p 6.11( 48.07%)d 2.70( 21.24%) + f 2.90( 22.83%) + 197. (0.00004) RY (13) C 5 s( 7.57%)p 8.08( 61.17%)d 3.77( 28.54%) + f 0.36( 2.72%) + 198. (0.00002) RY (14) C 5 s( 4.48%)p 3.78( 16.94%)d10.98( 49.15%) + f 6.57( 29.43%) + 199. (0.00001) RY (15) C 5 s( 3.15%)p 7.71( 24.31%)d15.77( 49.74%) + f 7.23( 22.79%) + 200. (0.00001) RY (16) C 5 s( 5.77%)p 2.45( 14.14%)d10.59( 61.15%) + f 3.28( 18.94%) + 201. (0.00001) RY (17) C 5 s( 19.54%)p 0.23( 4.55%)d 2.20( 42.91%) + f 1.69( 33.00%) + 202. (0.00000) RY (18) C 5 s( 4.73%)p 4.14( 19.58%)d 2.50( 11.81%) + f13.52( 63.89%) + 203. (0.00000) RY (19) C 5 s( 6.37%)p 0.88( 5.63%)d 9.39( 59.83%) + f 4.42( 28.17%) + 204. (0.00000) RY (20) C 5 s( 39.35%)p 0.30( 11.91%)d 0.11( 4.49%) + f 1.12( 44.25%) + 205. (0.00000) RY (21) C 5 s( 2.18%)p 1.54( 3.37%)d39.97( 87.32%) + f 3.27( 7.13%) + 206. (0.00000) RY (22) C 5 s( 7.28%)p 2.60( 18.94%)d 3.68( 26.81%) + f 6.45( 46.97%) + 207. (0.00000) RY (23) C 5 s( 25.82%)p 0.02( 0.62%)d 0.56( 14.36%) + f 2.29( 59.20%) + 208. (0.00000) RY (24) C 5 s( 0.24%)p 9.56( 2.25%)d30.96( 7.30%) + f99.99( 90.21%) + 209. (0.00000) RY (25) C 5 s( 2.24%)p 0.25( 0.57%)d 2.13( 4.79%) + f41.16( 92.40%) + 210. (0.00000) RY (26) C 5 s( 14.00%)p 0.09( 1.24%)d 1.23( 17.26%) + f 4.82( 67.50%) + 211. (0.00372) RY ( 1) C 6 s( 0.33%)p99.99( 91.02%)d25.30( 8.34%) + f 0.94( 0.31%) + 0.0000 -0.0058 -0.0056 0.0568 0.0000 + -0.0060 -0.5068 0.0223 0.0228 -0.8040 + 0.0577 -0.0028 0.0505 -0.0021 0.0209 + 0.1519 0.0048 -0.0200 -0.0117 -0.0199 + -0.0146 -0.2403 -0.0219 -0.0218 -0.0104 + -0.0062 0.0381 0.0021 -0.0082 0.0256 + -0.0276 + 212. (0.00204) RY ( 2) C 6 s( 5.19%)p17.59( 91.35%)d 0.35( 1.84%) + f 0.31( 1.62%) + 0.0000 -0.0035 0.2252 0.0348 0.0017 + 0.0298 0.8187 -0.0843 -0.0056 -0.4795 + 0.0592 0.0064 0.0336 -0.0243 -0.0467 + 0.1030 -0.0436 0.0185 0.0258 0.0191 + -0.0369 -0.0300 0.0048 0.0057 0.0071 + 0.0051 0.0057 0.0215 0.0071 0.0951 + -0.0809 + 213. (0.00117) RY ( 3) C 6 s( 1.77%)p51.66( 91.43%)d 3.11( 5.51%) + f 0.73( 1.29%) + 0.0000 -0.0004 0.1275 -0.0381 0.0017 + -0.0095 -0.0216 0.0422 0.0013 -0.0469 + -0.0023 0.0142 -0.9263 -0.2269 -0.0316 + -0.0072 -0.0997 0.0110 -0.2047 -0.0358 + -0.0191 -0.0008 0.0184 0.0106 0.0501 + -0.0218 0.0224 -0.0611 0.0670 -0.0332 + -0.0086 + 214. (0.00074) RY ( 4) C 6 s( 77.80%)p 0.09( 6.79%)d 0.19( 15.04%) + f 0.00( 0.37%) + 0.0000 0.0044 0.8765 -0.0981 -0.0064 + -0.0247 -0.2179 0.0345 -0.0029 0.0615 + 0.0755 -0.0010 0.0920 0.0253 -0.2287 + -0.0429 -0.0455 0.1264 0.1640 0.0665 + 0.1254 0.1746 0.0135 0.0216 0.0002 + -0.0133 0.0059 0.0488 -0.0103 0.0077 + -0.0313 + 215. (0.00035) RY ( 5) C 6 s( 3.27%)p 0.17( 0.57%)d28.94( 94.73%) + f 0.43( 1.42%) + 0.0000 0.0017 0.1644 0.0745 -0.0130 + -0.0021 -0.0028 -0.0203 -0.0006 0.0038 + 0.0558 0.0021 0.0168 -0.0428 0.0896 + 0.0315 0.6892 -0.5405 -0.3333 0.0089 + 0.0673 0.1260 0.1766 -0.0920 -0.0155 + -0.0205 -0.0116 0.0229 0.0377 0.0977 + -0.0442 + 216. (0.00027) RY ( 6) C 6 s( 0.31%)p34.77( 10.62%)d99.99( 77.59%) + f37.59( 11.48%) + 0.0000 0.0073 0.0422 -0.0086 -0.0338 + 0.0185 0.0015 0.2084 -0.0051 -0.0121 + -0.2315 -0.0097 0.0923 -0.0086 0.3557 + 0.2968 -0.2855 0.0507 -0.3067 -0.2260 + 0.5228 0.2413 0.0023 0.0225 -0.0446 + -0.0737 -0.1046 -0.1066 -0.0313 0.2897 + 0.0152 + 217. (0.00021) RY ( 7) C 6 s( 1.64%)p13.30( 21.85%)d44.19( 72.58%) + f 2.39( 3.92%) + 0.0000 -0.0003 -0.0182 0.1269 0.0011 + -0.0066 -0.0223 -0.3958 0.0039 -0.0783 + 0.1392 -0.0121 0.1541 -0.1089 -0.2556 + -0.5132 -0.1505 0.0942 -0.4544 -0.3213 + 0.1532 0.0082 0.1529 0.0948 -0.0249 + 0.0087 -0.0743 -0.1467 -0.0559 -0.0908 + 0.0117 + 218. (0.00012) RY ( 8) C 6 s( 2.13%)p 6.85( 14.61%)d35.11( 74.87%) + f 3.93( 8.39%) + 0.0000 -0.0041 0.1081 0.0973 0.0123 + -0.0185 -0.0460 0.0142 -0.0014 0.2282 + 0.2778 -0.0107 0.1183 0.0118 -0.1455 + 0.4747 -0.2057 -0.0260 -0.3822 -0.1663 + -0.5114 -0.1417 -0.0597 -0.0141 -0.0620 + 0.0071 0.0890 -0.1078 -0.0558 0.1637 + -0.1747 + 219. (0.00007) RY ( 9) C 6 s( 3.23%)p10.13( 32.71%)d 9.48( 30.61%) + f10.36( 33.45%) + 220. (0.00004) RY (10) C 6 s( 1.31%)p39.36( 51.71%)d20.66( 27.14%) + f15.09( 19.83%) + 221. (0.00002) RY (11) C 6 s( 8.58%)p 0.21( 1.79%)d 8.35( 71.59%) + f 2.10( 18.05%) + 222. (0.00001) RY (12) C 6 s( 78.44%)p 0.10( 7.84%)d 0.10( 7.99%) + f 0.07( 5.72%) + 223. (0.00001) RY (13) C 6 s( 1.61%)p16.58( 26.67%)d22.99( 36.97%) + f21.61( 34.76%) + 224. (0.00001) RY (14) C 6 s( 7.70%)p 3.60( 27.73%)d 4.34( 33.42%) + f 4.04( 31.14%) + 225. (0.00000) RY (15) C 6 s( 1.19%)p 4.79( 5.70%)d67.88( 80.91%) + f10.23( 12.20%) + 226. (0.00000) RY (16) C 6 s( 1.62%)p 7.18( 11.61%)d24.13( 39.03%) + f29.52( 47.75%) + 227. (0.00000) RY (17) C 6 s( 11.24%)p 1.45( 16.31%)d 5.41( 60.75%) + f 1.04( 11.70%) + 228. (0.00000) RY (18) C 6 s( 2.15%)p 0.29( 0.62%)d37.05( 79.72%) + f 8.13( 17.51%) + 229. (0.00000) RY (19) C 6 s( 36.96%)p 0.22( 7.99%)d 0.42( 15.41%) + f 1.07( 39.64%) + 230. (0.00000) RY (20) C 6 s( 4.45%)p 3.45( 15.38%)d12.89( 57.41%) + f 5.11( 22.75%) + 231. (0.00000) RY (21) C 6 s( 0.03%)p15.87( 0.49%)d99.99( 12.50%) + f99.99( 86.98%) + 232. (0.00000) RY (22) C 6 s( 2.34%)p 6.61( 15.45%)d 2.62( 6.13%) + f32.54( 76.08%) + 233. (0.00000) RY (23) C 6 s( 12.40%)p 0.23( 2.85%)d 0.98( 12.18%) + f 5.85( 72.57%) + 234. (0.00000) RY (24) C 6 s( 4.53%)p 0.45( 2.05%)d 8.83( 39.97%) + f11.80( 53.45%) + 235. (0.00000) RY (25) C 6 s( 4.62%)p 3.65( 16.89%)d 2.71( 12.52%) + f14.27( 65.97%) + 236. (0.00000) RY (26) C 6 s( 25.31%)p 1.12( 28.34%)d 0.98( 24.88%) + f 0.85( 21.48%) + 237. (0.00452) RY ( 1) C 7 s( 0.54%)p99.99( 90.78%)d15.62( 8.51%) + f 0.31( 0.17%) + 0.0000 0.0048 0.0556 -0.0483 0.0007 + 0.0110 -0.8917 0.0091 -0.0257 0.3122 + 0.0147 0.0031 -0.1187 -0.0017 0.0254 + 0.2667 -0.0045 -0.0277 -0.0078 0.0167 + -0.0835 -0.0651 -0.0280 -0.0136 0.0115 + 0.0261 -0.0208 0.0021 0.0041 0.0073 + -0.0185 + 238. (0.00200) RY ( 2) C 7 s( 0.48%)p99.99( 92.63%)d 8.35( 4.02%) + f 5.98( 2.87%) + 0.0000 0.0109 0.0677 -0.0079 -0.0071 + 0.0299 0.3626 -0.0525 0.0188 0.8846 + -0.0504 0.0037 -0.0754 -0.0062 0.0043 + 0.1130 -0.0424 -0.0183 -0.0039 0.0230 + -0.0084 -0.1268 0.0842 0.0382 0.0064 + 0.0091 -0.0202 -0.0220 0.0002 -0.1376 + 0.0937 + 239. (0.00130) RY ( 3) C 7 s( 0.31%)p99.99( 85.34%)d42.05( 13.23%) + f 3.53( 1.11%) + 0.0000 0.0003 0.0556 -0.0075 0.0011 + 0.0027 -0.0705 -0.0213 -0.0001 0.1038 + 0.0144 -0.0153 0.8978 0.1751 -0.0066 + 0.0164 -0.0696 -0.1814 0.2846 -0.0988 + -0.0292 0.0195 -0.0467 -0.0105 -0.0309 + -0.0087 0.0026 -0.0361 0.0933 -0.0032 + -0.0084 + 240. (0.00074) RY ( 4) C 7 s( 76.00%)p 0.06( 4.42%)d 0.19( 14.56%) + f 0.07( 5.01%) + 0.0000 0.0022 0.8672 -0.0893 -0.0038 + 0.0180 0.0960 -0.1535 0.0084 -0.0950 + 0.0327 0.0036 -0.0295 -0.0091 0.1129 + 0.1446 -0.1294 0.0343 -0.0435 0.0929 + -0.2660 0.1094 0.0279 0.0055 -0.0013 + 0.0513 0.0554 0.0222 0.0194 0.1982 + -0.0653 + 241. (0.00039) RY ( 5) C 7 s( 0.44%)p19.38( 8.44%)d99.99( 89.21%) + f 4.41( 1.92%) + 0.0000 -0.0034 0.0651 -0.0074 0.0070 + 0.0067 0.0089 -0.2339 0.0033 0.0384 + -0.1073 -0.0121 -0.0307 -0.1244 -0.0541 + -0.0091 0.7612 -0.1512 0.0698 -0.4846 + -0.1628 0.1385 0.0336 0.0140 0.0186 + 0.0157 0.0165 -0.0469 -0.1102 0.0632 + 0.0024 + 242. (0.00030) RY ( 6) C 7 s( 1.21%)p38.95( 47.00%)d41.95( 50.62%) + f 0.97( 1.17%) + 0.0000 0.0112 0.0984 -0.0262 -0.0396 + -0.0080 0.0669 0.5716 -0.0060 -0.0749 + 0.3645 -0.0041 -0.0070 -0.0144 0.4693 + 0.2178 0.1857 -0.1051 0.0983 -0.1440 + 0.1235 -0.2292 0.2770 0.1344 0.0210 + -0.0118 -0.0879 -0.0119 -0.0363 -0.0376 + 0.0234 + 243. (0.00015) RY ( 7) C 7 s( 1.04%)p16.60( 17.32%)d71.89( 75.04%) + f 6.32( 6.59%) + 0.0000 -0.0041 -0.0621 0.0316 0.0746 + 0.0213 0.0242 0.0932 0.0169 -0.0641 + 0.3974 0.0009 0.0111 -0.0331 -0.4890 + -0.0356 -0.0403 -0.0545 -0.0733 -0.0296 + -0.6051 -0.3425 0.1039 0.0701 -0.0246 + -0.1021 0.0072 -0.0086 0.0127 -0.0041 + 0.2337 + 244. (0.00011) RY ( 8) C 7 s( 0.01%)p 1.00( 11.77%)d 7.07( 83.21%) + f 0.43( 5.01%) + 0.0000 -0.0006 -0.0049 0.0027 0.0074 + 0.0020 -0.0374 0.0004 -0.0018 0.0303 + -0.0170 -0.0150 0.3327 0.0648 0.0585 + 0.0373 0.1917 0.5259 -0.6981 0.0137 + 0.0306 -0.0536 0.1274 0.0795 -0.0968 + -0.0045 -0.0599 -0.1748 -0.0781 0.0216 + 0.0047 + 245. (0.00006) RY ( 9) C 7 s( 5.64%)p 5.90( 33.28%)d 6.04( 34.11%) + f 4.78( 26.97%) + 246. (0.00005) RY (10) C 7 s( 9.54%)p 1.43( 13.69%)d 4.51( 43.06%) + f 3.53( 33.71%) + 247. (0.00001) RY (11) C 7 s( 39.47%)p 0.05( 1.78%)d 0.99( 38.98%) + f 0.50( 19.77%) + 248. (0.00001) RY (12) C 7 s( 6.40%)p 3.39( 21.72%)d10.49( 67.19%) + f 0.73( 4.69%) + 249. (0.00001) RY (13) C 7 s( 12.96%)p 2.47( 32.00%)d 3.38( 43.83%) + f 0.86( 11.21%) + 250. (0.00000) RY (14) C 7 s( 15.63%)p 0.88( 13.82%)d 3.37( 52.72%) + f 1.14( 17.83%) + 251. (0.00000) RY (15) C 7 s( 0.69%)p24.45( 16.77%)d95.55( 65.55%) + f24.76( 16.99%) + 252. (0.00000) RY (16) C 7 s( 29.42%)p 0.08( 2.42%)d 0.81( 23.82%) + f 1.51( 44.34%) + 253. (0.00000) RY (17) C 7 s( 23.63%)p 0.26( 6.20%)d 2.04( 48.13%) + f 0.93( 22.05%) + 254. (0.00000) RY (18) C 7 s( 14.80%)p 2.49( 36.80%)d 1.33( 19.65%) + f 1.94( 28.75%) + 255. (0.00000) RY (19) C 7 s( 4.82%)p 0.38( 1.84%)d16.46( 79.27%) + f 2.92( 14.07%) + 256. (0.00000) RY (20) C 7 s( 33.62%)p 0.07( 2.19%)d 1.06( 35.57%) + f 0.85( 28.62%) + 257. (0.00000) RY (21) C 7 s( 10.33%)p 2.48( 25.60%)d 3.62( 37.35%) + f 2.59( 26.72%) + 258. (0.00000) RY (22) C 7 s( 10.21%)p 0.93( 9.52%)d 3.23( 32.97%) + f 4.63( 47.29%) + 259. (0.00000) RY (23) C 7 s( 1.63%)p 1.74( 2.84%)d 2.82( 4.60%) + f55.68( 90.93%) + 260. (0.00000) RY (24) C 7 s( 0.78%)p20.13( 15.68%)d23.68( 18.45%) + f83.56( 65.09%) + 261. (0.00000) RY (25) C 7 s( 0.07%)p 6.62( 0.44%)d99.99( 9.87%) + f99.99( 89.62%) + 262. (0.00000) RY (26) C 7 s( 0.48%)p12.80( 6.16%)d12.56( 6.04%) + f99.99( 87.32%) + 263. (0.00515) RY ( 1) C 8 s( 2.77%)p33.19( 91.84%)d 1.91( 5.29%) + f 0.04( 0.10%) + 0.0000 0.0052 0.1309 -0.1014 0.0150 + -0.0181 0.9313 0.0714 -0.0118 0.1900 + 0.0359 -0.0011 0.0899 0.0103 0.0187 + 0.1253 -0.0288 -0.0084 0.0071 -0.0207 + -0.0498 0.1718 0.0577 0.0115 -0.0029 + -0.0167 -0.0101 0.0050 0.0021 0.0213 + 0.0123 + 264. (0.00467) RY ( 2) C 8 s( 0.00%)p 1.00( 89.82%)d 0.11( 9.69%) + f 0.01( 0.49%) + 0.0000 0.0012 0.0010 0.0046 0.0032 + -0.0159 -0.1714 0.0071 0.0357 0.9263 + -0.0160 -0.0050 -0.0940 0.0006 -0.2461 + 0.0575 0.0422 0.0049 -0.0117 -0.0087 + 0.1758 -0.0008 0.0097 0.0036 -0.0034 + -0.0066 0.0070 -0.0113 -0.0021 -0.0527 + 0.0438 + 265. (0.00270) RY ( 3) C 8 s( 0.02%)p99.99( 44.08%)d99.99( 55.21%) + f35.81( 0.69%) + 0.0000 0.0001 0.0108 -0.0086 0.0017 + 0.0006 -0.0841 -0.0010 0.0001 0.0544 + -0.0013 -0.0045 0.6563 0.0026 -0.0448 + -0.0021 -0.7031 0.0198 -0.1965 0.0363 + 0.0810 -0.0028 -0.0941 -0.0040 -0.0650 + 0.0196 -0.0022 0.0385 0.0262 -0.0110 + 0.0019 + 266. (0.00057) RY ( 4) C 8 s( 43.41%)p 0.19( 8.12%)d 0.99( 43.08%) + f 0.12( 5.38%) + 0.0000 0.0136 0.5281 -0.3929 -0.0258 + -0.0104 -0.0608 -0.0870 0.0072 -0.2082 + -0.1459 -0.0006 0.0224 0.0685 -0.5961 + 0.0391 0.0274 -0.0217 0.1430 0.1218 + 0.1278 0.0199 0.1169 -0.0844 0.0065 + -0.0590 -0.0878 -0.0174 -0.0109 -0.1042 + 0.1768 + 267. (0.00056) RY ( 5) C 8 s( 27.19%)p 0.49( 13.22%)d 1.94( 52.68%) + f 0.25( 6.91%) + 0.0000 0.0103 0.4104 -0.3214 -0.0104 + -0.0075 -0.1948 -0.2117 -0.0140 0.1998 + 0.0918 -0.0001 -0.0086 0.0273 0.4253 + 0.0834 -0.0857 0.0011 0.0796 0.0278 + -0.5564 0.0584 0.0902 -0.0578 -0.0358 + -0.1115 0.0314 0.0315 -0.0216 0.2259 + -0.0433 + 268. (0.00045) RY ( 6) C 8 s( 3.81%)p 0.74( 2.81%)d24.11( 91.93%) + f 0.38( 1.44%) + 0.0000 0.0049 0.1657 -0.1016 -0.0179 + -0.0029 -0.0243 -0.0616 -0.0004 -0.0428 + -0.0393 -0.0060 -0.0435 -0.1357 -0.0090 + -0.0375 0.1172 0.1651 -0.6971 -0.5907 + 0.0494 0.0114 0.1735 0.0968 -0.0150 + -0.0519 -0.0166 -0.0099 0.0978 0.0025 + 0.0394 + 269. (0.00026) RY ( 7) C 8 s( 0.01%)p 1.00( 31.67%)d 1.41( 44.53%) + f 0.75( 23.80%) + 0.0000 -0.0036 -0.0042 0.0047 -0.0036 + 0.0036 -0.0004 0.1002 0.0083 0.0147 + -0.1818 -0.0094 0.2381 0.4654 0.1558 + 0.3930 0.2043 0.1657 -0.0255 -0.0601 + -0.1174 -0.4193 -0.0254 0.0539 -0.0287 + 0.0092 0.0850 -0.2419 -0.1317 -0.3301 + 0.2122 + 270. (0.00025) RY ( 8) C 8 s( 0.19%)p99.99( 45.95%)d99.99( 35.47%) + f95.81( 18.39%) + 0.0000 -0.0025 0.0182 -0.0196 0.0346 + 0.0070 -0.0143 -0.0018 -0.0050 0.0426 + 0.2478 -0.0102 0.3112 0.5468 -0.0998 + -0.4754 0.2938 0.0697 -0.0291 -0.0339 + 0.0222 0.1513 0.0251 0.0385 0.0319 + 0.0832 -0.0981 -0.1646 -0.1149 0.2651 + -0.2362 + 271. (0.00019) RY ( 9) C 8 s( 7.64%)p 3.35( 25.57%)d 6.58( 50.32%) + f 2.16( 16.47%) + 0.0000 -0.0105 0.2064 -0.1826 0.0197 + 0.0186 0.0730 0.4507 0.0062 0.0521 + 0.0641 0.0049 -0.1051 -0.1702 -0.0654 + -0.3552 -0.0546 -0.0328 -0.0819 0.0709 + -0.1923 -0.5190 -0.2026 0.0983 0.0510 + 0.3165 0.1509 0.0131 0.0518 -0.0696 + -0.1773 + 272. (0.00009) RY (10) C 8 s( 15.47%)p 0.16( 2.54%)d 4.58( 70.90%) + f 0.72( 11.09%) + 273. (0.00003) RY (11) C 8 s( 2.12%)p28.71( 60.90%)d 3.05( 6.48%) + f14.38( 30.51%) + 274. (0.00001) RY (12) C 8 s( 8.17%)p 2.22( 18.14%)d 6.80( 55.57%) + f 2.22( 18.12%) + 275. (0.00001) RY (13) C 8 s( 40.56%)p 0.55( 22.47%)d 0.75( 30.43%) + f 0.16( 6.54%) + 276. (0.00000) RY (14) C 8 s( 3.37%)p11.83( 39.84%)d13.46( 45.33%) + f 3.40( 11.47%) + 277. (0.00000) RY (15) C 8 s( 26.43%)p 0.52( 13.83%)d 1.99( 52.47%) + f 0.28( 7.27%) + 278. (0.00000) RY (16) C 8 s( 5.29%)p 6.82( 36.06%)d 7.23( 38.23%) + f 3.86( 20.42%) + 279. (0.00000) RY (17) C 8 s( 13.13%)p 0.12( 1.52%)d 4.39( 57.65%) + f 2.11( 27.70%) + 280. (0.00000) RY (18) C 8 s( 14.76%)p 0.95( 14.01%)d 3.47( 51.19%) + f 1.36( 20.04%) + 281. (0.00000) RY (19) C 8 s( 0.08%)p30.22( 2.47%)d99.99( 36.71%) + f99.99( 60.74%) + 282. (0.00000) RY (20) C 8 s( 28.13%)p 0.04( 1.20%)d 0.91( 25.55%) + f 1.60( 45.13%) + 283. (0.00000) RY (21) C 8 s( 1.51%)p 5.54( 8.37%)d21.97( 33.18%) + f37.70( 56.94%) + 284. (0.00000) RY (22) C 8 s( 1.67%)p 0.46( 0.77%)d 2.25( 3.77%) + f56.04( 93.79%) + 285. (0.00000) RY (23) C 8 s( 11.64%)p 0.26( 3.05%)d 5.55( 64.58%) + f 1.78( 20.73%) + 286. (0.00000) RY (24) C 8 s( 0.88%)p 0.43( 0.37%)d 4.71( 4.12%) + f99.99( 94.63%) + 287. (0.00000) RY (25) C 8 s( 19.98%)p 0.33( 6.56%)d 0.78( 15.59%) + f 2.90( 57.87%) + 288. (0.00000) RY (26) C 8 s( 21.99%)p 0.70( 15.38%)d 0.89( 19.53%) + f 1.96( 43.10%) + 289. (0.00338) RY ( 1)Br 9 s( 0.00%)p 1.00( 30.57%)d 2.17( 66.38%) + f 0.10( 3.05%) + 0.0000 0.0000 0.0000 0.0000 0.0041 + 0.0002 0.0000 0.0000 -0.0005 0.0561 + -0.0097 0.0000 0.0000 0.0001 -0.0422 + 0.0072 0.0000 0.0000 0.0024 -0.5407 + 0.0911 0.0000 -0.0362 -0.0022 0.0010 + 0.0000 -0.7570 -0.0604 0.0198 0.0000 + -0.2575 -0.0231 0.0064 0.0000 0.0959 + -0.0084 -0.0024 0.0000 -0.0956 -0.0061 + 0.0034 0.1116 -0.0336 -0.0027 -0.1016 + -0.0785 0.0200 -0.0006 + 290. (0.00115) RY ( 2)Br 9 s( 0.00%)p 1.00( 39.66%)d 1.40( 55.50%) + f 0.12( 4.84%) + 0.0000 0.0000 0.0000 -0.0001 0.0030 + 0.0002 0.0000 0.0000 -0.0003 -0.1907 + 0.0181 0.0000 0.0000 -0.0004 0.5940 + -0.0530 0.0000 0.0000 0.0000 -0.0653 + 0.0052 0.0000 0.5979 -0.0462 -0.0260 + 0.0000 -0.0890 0.0076 0.0039 0.0000 + 0.0209 -0.0039 -0.0013 0.0000 -0.4293 + -0.0369 0.0200 0.0000 -0.0123 -0.0031 + -0.0002 0.0144 0.0123 -0.0541 -0.0281 + 0.0078 -0.1708 0.1229 + 291. (0.00021) RY ( 3)Br 9 s( 45.62%)p 0.13( 5.87%)d 0.94( 42.84%) + f 0.12( 5.67%) + 0.0000 0.0000 0.0000 -0.0030 0.6753 + 0.0142 0.0000 0.0000 -0.0216 -0.0535 + 0.2287 0.0000 0.0000 -0.0074 -0.0158 + 0.0491 0.0000 0.0000 -0.0015 0.0007 + 0.0179 0.0000 0.1760 0.1321 0.0368 + 0.0000 -0.0787 -0.0280 0.0026 0.0000 + 0.1241 0.0565 0.0053 0.0000 0.2595 + -0.1630 0.0397 0.0000 0.4838 0.1518 + -0.0190 0.0159 0.0985 0.0438 -0.0240 + 0.0438 0.1235 0.1646 + 292. (0.00015) RY ( 4)Br 9 s( 1.43%)p48.31( 69.24%)d20.20( 28.96%) + f 0.26( 0.37%) + 0.0000 0.0000 0.0000 -0.0134 0.1188 + 0.0063 0.0000 0.0000 -0.0647 0.7782 + 0.0105 0.0000 0.0000 -0.0208 0.2812 + 0.0221 0.0000 0.0000 -0.0049 0.0504 + 0.0036 0.0000 0.2203 -0.0687 0.0303 + 0.0000 0.0709 -0.0058 0.0106 0.0000 + 0.0268 0.0081 0.0035 0.0000 0.3433 + 0.0399 0.0555 0.0000 -0.3213 0.0447 + -0.0412 -0.0117 -0.0558 -0.0175 0.0074 + 0.0010 -0.0010 0.0070 + 293. (0.00010) RY ( 5)Br 9 s( 0.02%)p 4.99( 0.12%)d99.99( 95.00%) + f99.99( 4.86%) + 0.0000 0.0000 0.0000 -0.0004 0.0147 + 0.0049 0.0000 0.0000 -0.0019 0.0209 + -0.0077 0.0000 0.0000 -0.0005 0.0105 + 0.0068 0.0000 0.0000 -0.0001 0.0179 + -0.0150 0.0000 0.1030 0.0562 0.0079 + 0.0000 0.2398 0.1244 0.0169 0.0000 + -0.7913 -0.4381 -0.0682 0.0000 0.0545 + -0.0273 0.0072 0.0000 0.1648 0.0945 + 0.0142 0.0057 0.0437 -0.0110 0.1251 + -0.1717 0.0037 0.0374 + 294. (0.00003) RY ( 6)Br 9 s( 0.02%)p99.99( 18.95%)d99.99( 75.12%) + f99.99( 5.91%) + 295. (0.00002) RY ( 7)Br 9 s( 26.30%)p 0.26( 6.96%)d 2.43( 63.84%) + f 0.11( 2.90%) + 296. (0.00001) RY ( 8)Br 9 s( 0.44%)p84.43( 37.47%)d99.99( 53.87%) + f18.52( 8.22%) + 297. (0.00001) RY ( 9)Br 9 s( 0.66%)p40.59( 26.94%)d94.69( 62.85%) + f14.37( 9.54%) + 298. (0.00001) RY (10)Br 9 s( 3.05%)p 3.62( 11.03%)d27.23( 82.99%) + f 0.96( 2.93%) + 299. (0.00000) RY (11)Br 9 s( 25.71%)p 1.00( 25.70%)d 1.07( 27.64%) + f 0.81( 20.95%) + 300. (0.00000) RY (12)Br 9 s( 1.08%)p54.11( 58.54%)d13.98( 15.12%) + f23.35( 25.26%) + 301. (0.00000) RY (13)Br 9 s( 2.22%)p 8.91( 19.78%)d13.34( 29.63%) + f21.78( 48.37%) + 302. (0.00000) RY (14)Br 9 s( 6.86%)p 2.11( 14.48%)d 6.76( 46.35%) + f 4.71( 32.31%) + 303. (0.00000) RY (15)Br 9 s( 42.02%)p 0.30( 12.56%)d 0.89( 37.29%) + f 0.19( 8.13%) + 304. (0.00000) RY (16)Br 9 s( 3.69%)p12.59( 46.38%)d 9.66( 35.61%) + f 3.89( 14.32%) + 305. (0.00000) RY (17)Br 9 s( 11.04%)p 1.80( 19.84%)d 5.28( 58.33%) + f 0.98( 10.79%) + 306. (0.00000) RY (18)Br 9 s( 0.68%)p 6.43( 4.36%)d75.06( 50.94%) + f64.87( 44.02%) + 307. (0.00000) RY (19)Br 9 s( 0.66%)p 5.29( 3.46%)d99.99( 72.52%) + f35.66( 23.36%) + 308. (0.00000) RY (20)Br 9 s( 0.04%)p 0.82( 0.04%)d99.99( 89.13%) + f99.99( 10.79%) + 309. (0.00000) RY (21)Br 9 s( 1.39%)p17.34( 24.03%)d17.87( 24.76%) + f35.96( 49.83%) + 310. (0.00000) RY (22)Br 9 s( 2.35%)p16.29( 38.29%)d 4.41( 10.36%) + f20.85( 49.00%) + 311. (0.00000) RY (23)Br 9 s( 0.00%)p 1.00( 0.06%)d99.99( 39.38%) + f99.99( 60.55%) + 312. (0.00000) RY (24)Br 9 s( 0.02%)p28.70( 0.51%)d99.99( 7.58%) + f99.99( 91.89%) + 313. (0.00000) RY (25)Br 9 s( 0.24%)p13.95( 3.29%)d99.99( 88.52%) + f33.78( 7.96%) + 314. (0.00000) RY (26)Br 9 s( 4.52%)p 6.65( 30.06%)d10.45( 47.24%) + f 4.02( 18.18%) + 315. (0.00000) RY (27)Br 9 s( 0.07%)p99.99( 14.20%)d99.99( 19.59%) + f99.99( 66.13%) + 316. (0.00000) RY (28)Br 9 s( 0.01%)p 1.00( 11.97%)d 5.97( 71.48%) + f 1.38( 16.54%) + 317. (0.00000) RY (29)Br 9 s( 5.72%)p 1.81( 10.33%)d 7.00( 40.03%) + f 7.69( 43.92%) + 318. (0.00000) RY (30)Br 9 s( 14.04%)p 1.12( 15.68%)d 4.34( 60.91%) + f 0.67( 9.38%) + 319. (0.00481) RY ( 1) C 10 s( 1.81%)p48.73( 88.06%)d 5.46( 9.87%) + f 0.14( 0.26%) + 0.0000 0.0059 0.1229 -0.0541 -0.0007 + -0.0035 -0.4955 -0.0173 0.0253 -0.7955 + 0.0082 -0.0023 0.0357 -0.0038 -0.1243 + -0.1469 0.0365 0.0319 -0.0150 0.0094 + 0.0050 0.2387 -0.0402 -0.0200 -0.0032 + 0.0182 0.0287 -0.0101 -0.0039 -0.0353 + 0.0079 + 320. (0.00280) RY ( 2) C 10 s( 1.59%)p57.87( 92.01%)d 2.35( 3.74%) + f 1.68( 2.66%) + 0.0000 0.0067 0.1259 -0.0018 -0.0024 + 0.0267 0.8314 -0.0156 0.0061 -0.4507 + 0.0287 0.0018 0.1545 -0.0057 -0.0099 + -0.1544 -0.0091 0.0306 0.0152 -0.0014 + 0.0266 0.0659 0.0768 0.0351 -0.0111 + -0.0022 0.0231 0.0317 -0.0040 0.1154 + -0.1079 + 321. (0.00129) RY ( 3) C 10 s( 0.56%)p99.99( 87.52%)d19.22( 10.71%) + f 2.19( 1.22%) + 0.0000 0.0009 0.0710 -0.0229 0.0001 + 0.0024 0.1046 0.0142 -0.0002 -0.0856 + -0.0076 -0.0036 -0.9068 -0.1854 -0.0613 + 0.0193 -0.1055 0.1960 0.2237 -0.0102 + 0.0045 0.0046 -0.0386 0.0411 0.0412 + -0.0251 0.0079 -0.0811 0.0559 -0.0014 + -0.0103 + 322. (0.00085) RY ( 4) C 10 s( 70.28%)p 0.12( 8.45%)d 0.27( 19.10%) + f 0.03( 2.17%) + 0.0000 0.0009 0.8266 -0.1394 -0.0007 + 0.0060 -0.0101 -0.1105 0.0014 0.2584 + -0.0265 0.0003 0.0680 0.0051 -0.2658 + 0.0105 -0.0584 0.0891 -0.0663 -0.0213 + 0.2306 0.2188 0.0458 0.0310 0.0014 + 0.0443 -0.0007 0.0016 0.0126 -0.0440 + 0.1330 + 323. (0.00038) RY ( 5) C 10 s( 1.07%)p 4.56( 4.89%)d86.34( 92.50%) + f 1.44( 1.55%) + 0.0000 -0.0019 0.0931 -0.0443 -0.0086 + 0.0104 0.0401 -0.1388 -0.0030 0.0452 + -0.0912 0.0028 -0.0779 -0.1070 -0.1639 + -0.0784 0.6230 -0.5172 0.2917 0.2918 + -0.2024 0.0285 0.0522 -0.1468 0.0259 + -0.0141 -0.0238 -0.1091 -0.0327 0.0190 + 0.0261 + 324. (0.00031) RY ( 6) C 10 s( 0.73%)p69.60( 50.58%)d65.72( 47.76%) + f 1.29( 0.94%) + 0.0000 -0.0092 0.0264 0.0696 0.0405 + 0.0216 0.0375 -0.6853 0.0006 -0.0525 + -0.1737 0.0024 0.0125 -0.0334 -0.1203 + 0.2230 -0.1682 0.0816 -0.1830 -0.0714 + -0.5587 -0.0699 -0.1465 -0.0369 0.0188 + 0.0495 -0.0426 0.0286 0.0340 0.0262 + 0.0455 + 325. (0.00021) RY ( 7) C 10 s( 0.35%)p93.80( 32.87%)d99.99( 65.79%) + f 2.81( 0.98%) + 0.0000 -0.0018 0.0339 0.0470 -0.0120 + -0.0336 -0.0251 -0.5083 0.0046 -0.0595 + 0.2290 -0.0036 -0.0036 -0.1124 0.5667 + 0.2496 0.1023 -0.0474 0.1250 0.0554 + 0.4661 0.1080 -0.0972 -0.0683 -0.0021 + 0.0096 0.0290 -0.0097 -0.0250 0.0090 + -0.0900 + 326. (0.00016) RY ( 8) C 10 s( 0.30%)p31.28( 9.23%)d99.99( 86.97%) + f11.86( 3.50%) + 0.0000 -0.0010 0.0373 0.0386 0.0082 + 0.0000 -0.0415 0.0177 -0.0003 0.0184 + -0.0525 -0.0151 0.2945 0.0152 -0.0440 + 0.0322 -0.2205 0.3432 0.7446 0.3124 + -0.0915 -0.0823 -0.1820 -0.0002 -0.0844 + -0.0223 -0.0489 -0.1560 0.0076 0.0244 + 0.0007 + 327. (0.00010) RY ( 9) C 10 s( 13.18%)p 1.71( 22.50%)d 4.61( 60.80%) + f 0.27( 3.52%) + 328. (0.00005) RY (10) C 10 s( 12.16%)p 1.68( 20.47%)d 3.06( 37.26%) + f 2.48( 30.12%) + 329. (0.00003) RY (11) C 10 s( 13.99%)p 0.50( 7.06%)d 1.48( 20.67%) + f 4.17( 58.29%) + 330. (0.00002) RY (12) C 10 s( 1.60%)p 2.71( 4.35%)d29.04( 46.55%) + f29.63( 47.50%) + 331. (0.00001) RY (13) C 10 s( 21.89%)p 2.41( 52.79%)d 0.84( 18.49%) + f 0.31( 6.84%) + 332. (0.00001) RY (14) C 10 s( 17.30%)p 0.56( 9.76%)d 1.62( 28.00%) + f 2.60( 44.95%) + 333. (0.00001) RY (15) C 10 s( 9.80%)p 1.09( 10.66%)d 6.57( 64.37%) + f 1.55( 15.17%) + 334. (0.00000) RY (16) C 10 s( 12.43%)p 0.39( 4.83%)d 2.49( 30.94%) + f 4.17( 51.79%) + 335. (0.00000) RY (17) C 10 s( 12.04%)p 0.94( 11.32%)d 2.96( 35.60%) + f 3.41( 41.03%) + 336. (0.00000) RY (18) C 10 s( 12.61%)p 0.53( 6.66%)d 4.94( 62.28%) + f 1.46( 18.44%) + 337. (0.00000) RY (19) C 10 s( 7.04%)p 0.41( 2.92%)d 8.33( 58.66%) + f 4.46( 31.38%) + 338. (0.00000) RY (20) C 10 s( 51.22%)p 0.03( 1.78%)d 0.35( 17.72%) + f 0.57( 29.29%) + 339. (0.00000) RY (21) C 10 s( 0.14%)p 3.36( 0.46%)d99.99( 55.78%) + f99.99( 43.62%) + 340. (0.00000) RY (22) C 10 s( 23.31%)p 0.30( 6.94%)d 0.91( 21.15%) + f 2.09( 48.61%) + 341. (0.00000) RY (23) C 10 s( 2.62%)p 0.82( 2.15%)d20.69( 54.22%) + f15.65( 41.01%) + 342. (0.00000) RY (24) C 10 s( 9.17%)p 4.72( 43.24%)d 1.11( 10.14%) + f 4.08( 37.45%) + 343. (0.00000) RY (25) C 10 s( 0.22%)p 2.55( 0.55%)d99.99( 24.22%) + f99.99( 75.02%) + 344. (0.00000) RY (26) C 10 s( 2.78%)p 6.64( 18.45%)d 5.86( 16.29%) + f22.50( 62.49%) + 345. (0.00373) RY ( 1) C 11 s( 2.71%)p31.28( 84.86%)d 4.38( 11.87%) + f 0.20( 0.55%) + 0.0000 -0.0081 0.1354 0.0931 0.0068 + 0.0063 -0.5980 0.0878 -0.0037 0.6887 + -0.0125 0.0033 -0.0923 0.0119 -0.0661 + -0.3042 -0.0060 0.0574 -0.0087 -0.0136 + 0.0278 0.1298 -0.0218 -0.0125 0.0047 + 0.0034 -0.0462 -0.0072 0.0060 -0.0486 + 0.0300 + 346. (0.00277) RY ( 2) C 11 s( 2.80%)p32.36( 90.67%)d 2.13( 5.96%) + f 0.20( 0.56%) + 0.0000 -0.0111 0.1600 0.0473 0.0073 + -0.0055 0.7251 -0.0058 0.0122 0.5648 + 0.0243 0.0120 -0.2454 -0.0285 0.0150 + 0.0983 0.0245 0.0391 -0.0284 0.0822 + -0.0301 0.1976 0.0098 -0.0053 0.0111 + -0.0369 0.0153 0.0302 0.0080 -0.0524 + 0.0124 + 347. (0.00180) RY ( 3) C 11 s( 2.79%)p31.68( 88.52%)d 2.82( 7.87%) + f 0.29( 0.81%) + 0.0000 0.0036 0.1646 -0.0287 -0.0017 + -0.0044 -0.1084 0.0216 -0.0039 -0.2569 + 0.0150 0.0103 -0.8899 -0.1214 -0.0298 + -0.1128 -0.0194 -0.1519 0.0054 0.1516 + 0.0016 -0.1079 0.0737 -0.0396 0.0803 + -0.0034 0.0277 0.0167 0.0221 -0.0105 + -0.0015 + 348. (0.00068) RY ( 4) C 11 s( 72.03%)p 0.14( 10.42%)d 0.23( 16.68%) + f 0.01( 0.87%) + 0.0000 0.0041 0.8408 -0.1137 -0.0191 + -0.0087 -0.1316 0.0007 -0.0157 -0.0971 + 0.2105 0.0063 0.1751 0.0463 0.2305 + 0.2817 -0.0543 -0.0256 -0.0468 0.1206 + -0.0660 0.0851 0.0456 0.0190 -0.0107 + -0.0432 0.0012 -0.0105 0.0007 -0.0213 + -0.0784 + 349. (0.00044) RY ( 5) C 11 s( 3.55%)p 1.24( 4.40%)d24.40( 86.60%) + f 1.53( 5.44%) + 0.0000 -0.0007 -0.0561 0.1787 -0.0209 + 0.0031 -0.0886 -0.1324 0.0000 -0.0327 + 0.0870 -0.0104 -0.0975 -0.0197 0.3134 + 0.1927 0.3481 -0.2291 0.5398 -0.2938 + 0.1493 0.3443 -0.1667 -0.1037 -0.0387 + -0.0896 0.0192 0.0675 -0.0189 -0.0477 + 0.1933 + 350. (0.00039) RY ( 6) C 11 s( 3.89%)p 3.67( 14.30%)d19.54( 76.11%) + f 1.46( 5.70%) + 0.0000 0.0041 0.1766 -0.0853 0.0212 + -0.0037 0.1105 0.2973 -0.0052 -0.0662 + -0.0911 -0.0017 0.1319 0.1107 -0.4155 + -0.2724 0.3985 -0.3704 0.2451 -0.0772 + -0.3417 0.0824 0.1659 0.0350 0.0581 + 0.0973 -0.0284 0.0294 0.1039 0.0120 + -0.1775 + 351. (0.00028) RY ( 7) C 11 s( 4.26%)p 3.71( 15.80%)d17.51( 74.57%) + f 1.26( 5.38%) + 0.0000 0.0003 -0.0115 0.2060 -0.0013 + -0.0050 0.0359 0.2373 -0.0023 -0.2642 + 0.1676 -0.0041 0.0214 0.0449 -0.2182 + -0.1808 -0.1939 0.1544 -0.0665 0.2649 + 0.1199 0.6580 -0.2353 -0.1629 0.0102 + -0.0413 -0.1189 0.0182 -0.0244 0.1917 + 0.0134 + 352. (0.00020) RY ( 8) C 11 s( 1.66%)p 4.52( 7.50%)d43.11( 71.58%) + f11.61( 19.27%) + 0.0000 -0.0074 0.1272 0.0143 0.0125 + -0.0035 0.0190 0.0614 -0.0034 0.0418 + -0.2494 -0.0122 -0.0471 -0.0673 -0.2386 + 0.1482 -0.5362 -0.0373 0.4251 -0.2058 + -0.1406 -0.1045 -0.3044 0.0394 -0.1128 + 0.0748 -0.0332 -0.0238 -0.3922 0.0654 + -0.1209 + 353. (0.00016) RY ( 9) C 11 s( 0.59%)p44.81( 26.29%)d99.99( 67.89%) + f 8.91( 5.23%) + 0.0000 0.0021 0.0733 -0.0217 -0.0051 + 0.0006 0.0093 0.3453 -0.0079 -0.0753 + 0.1970 0.0036 -0.1023 -0.2977 -0.0182 + 0.0353 0.2293 0.6227 -0.0131 -0.4267 + -0.1664 -0.0649 -0.0770 0.1300 0.0071 + 0.0909 -0.0151 0.1914 0.0191 0.0653 + 0.0497 + 354. (0.00015) RY (10) C 11 s( 13.75%)p 0.98( 13.54%)d 4.18( 57.49%) + f 1.11( 15.22%) + 0.0000 -0.0171 0.1547 0.3361 0.0189 + -0.0091 -0.0203 0.0314 0.0078 -0.0039 + -0.2959 0.0006 -0.0457 0.2103 -0.1832 + 0.1798 0.3077 0.0192 -0.2836 -0.0717 + 0.1136 -0.2295 -0.4118 -0.3053 -0.1035 + -0.2268 0.1918 0.0560 0.0626 0.1218 + -0.1770 + 355. (0.00013) RY (11) C 11 s( 11.88%)p 3.77( 44.83%)d 0.73( 8.68%) + f 2.91( 34.61%) + 0.0000 0.0146 0.2528 0.2237 -0.0677 + 0.0028 0.0691 -0.0246 -0.0074 -0.1482 + -0.6333 0.0056 0.0694 -0.1227 0.0469 + -0.1532 -0.0458 0.0991 -0.0770 -0.0979 + 0.0128 0.1005 0.1506 0.0264 0.0883 + 0.0815 -0.0951 -0.1073 0.0921 -0.1533 + 0.5284 + 356. (0.00006) RY (12) C 11 s( 19.61%)p 2.21( 43.32%)d 1.36( 26.62%) + f 0.53( 10.45%) + 357. (0.00005) RY (13) C 11 s( 6.20%)p 1.73( 10.75%)d 5.19( 32.19%) + f 8.20( 50.85%) + 358. (0.00003) RY (14) C 11 s( 3.85%)p 6.17( 23.74%)d17.34( 66.71%) + f 1.48( 5.69%) + 359. (0.00002) RY (15) C 11 s( 1.72%)p 7.28( 12.55%)d36.61( 63.12%) + f13.11( 22.60%) + 360. (0.00001) RY (16) C 11 s( 31.45%)p 0.83( 26.18%)d 1.12( 35.13%) + f 0.23( 7.23%) + 361. (0.00001) RY (17) C 11 s( 10.81%)p 0.48( 5.15%)d 4.44( 47.99%) + f 3.34( 36.05%) + 362. (0.00001) RY (18) C 11 s( 5.35%)p 7.28( 38.93%)d 6.02( 32.16%) + f 4.41( 23.57%) + 363. (0.00000) RY (19) C 11 s( 0.88%)p18.27( 16.11%)d20.75( 18.30%) + f73.36( 64.70%) + 364. (0.00000) RY (20) C 11 s( 1.87%)p 2.90( 5.41%)d20.82( 38.83%) + f28.89( 53.89%) + 365. (0.00000) RY (21) C 11 s( 4.27%)p 1.90( 8.10%)d 8.27( 35.27%) + f12.28( 52.36%) + 366. (0.00000) RY (22) C 11 s( 1.88%)p 0.77( 1.44%)d41.61( 78.11%) + f 9.89( 18.56%) + 367. (0.00000) RY (23) C 11 s( 3.69%)p 0.56( 2.06%)d 3.39( 12.53%) + f22.13( 81.72%) + 368. (0.00000) RY (24) C 11 s( 31.96%)p 0.07( 2.37%)d 0.36( 11.58%) + f 1.69( 54.09%) + 369. (0.00000) RY (25) C 11 s( 16.31%)p 0.12( 1.99%)d 0.53( 8.70%) + f 4.48( 73.00%) + 370. (0.00000) RY (26) C 11 s( 40.39%)p 0.03( 1.09%)d 0.18( 7.13%) + f 1.27( 51.40%) + 371. (0.00295) RY ( 1) C 12 s( 4.26%)p21.08( 89.84%)d 1.28( 5.44%) + f 0.11( 0.46%) + 0.0000 0.0086 0.2045 -0.0266 -0.0049 + 0.0073 0.0434 0.0487 0.0112 0.9149 + -0.0207 0.0045 0.2371 -0.0170 -0.0024 + -0.0734 -0.0592 -0.0001 0.0300 -0.0466 + 0.0083 0.1976 -0.0128 0.0558 -0.0059 + 0.0060 0.0154 -0.0140 0.0103 -0.0614 + -0.0143 + 372. (0.00193) RY ( 2) C 12 s( 8.58%)p10.02( 85.99%)d 0.60( 5.13%) + f 0.04( 0.31%) + 0.0000 -0.0044 0.2928 -0.0057 -0.0019 + 0.0033 -0.9234 -0.0164 -0.0063 -0.0016 + -0.0617 -0.0057 0.0175 0.0518 0.0531 + -0.1219 0.0101 0.0563 -0.0716 -0.0459 + -0.0797 -0.1216 0.0109 -0.0426 -0.0073 + 0.0020 -0.0174 0.0308 -0.0095 0.0344 + 0.0223 + 373. (0.00114) RY ( 3) C 12 s( 43.05%)p 0.77( 33.31%)d 0.53( 22.69%) + f 0.02( 0.95%) + 0.0000 0.0018 0.6558 -0.0186 0.0037 + -0.0140 0.1893 0.1442 0.0048 -0.0733 + 0.0830 -0.0136 -0.4513 0.2453 0.0948 + 0.0155 0.2155 0.0633 -0.0911 -0.1356 + 0.1894 0.2534 0.1056 -0.1710 -0.0261 + 0.0126 -0.0073 -0.0278 -0.0324 -0.0154 + 0.0812 + 374. (0.00087) RY ( 4) C 12 s( 17.32%)p 3.16( 54.66%)d 1.40( 24.24%) + f 0.22( 3.78%) + 0.0000 -0.0097 0.4081 0.0795 0.0157 + -0.0246 0.1390 -0.0308 0.0014 -0.2584 + -0.1780 0.0060 0.6453 -0.1042 0.2963 + 0.0649 -0.0623 -0.0761 -0.2300 0.2020 + 0.1551 0.0229 -0.0464 0.1423 0.0389 + 0.0436 0.0392 -0.0305 -0.1217 0.0296 + 0.1272 + 375. (0.00034) RY ( 5) C 12 s( 10.37%)p 1.29( 13.41%)d 6.90( 71.57%) + f 0.45( 4.66%) + 0.0000 0.0032 0.3053 -0.0990 -0.0261 + 0.0042 0.0040 0.2319 -0.0006 -0.1911 + 0.0781 -0.0026 0.1450 -0.1289 -0.5321 + -0.2114 -0.2668 -0.1986 0.4745 -0.0504 + 0.1845 0.0084 -0.1003 0.0736 0.0035 + -0.0276 -0.0163 -0.0308 0.1801 -0.0337 + -0.1048 + 376. (0.00029) RY ( 6) C 12 s( 1.23%)p15.07( 18.56%)d60.90( 75.01%) + f 4.22( 5.20%) + 0.0000 -0.0008 0.0988 -0.0320 0.0392 + -0.0190 -0.0372 -0.3617 0.0159 -0.0194 + 0.0998 -0.0002 -0.1230 -0.1652 0.3984 + 0.2887 -0.4379 -0.2131 0.4213 -0.1476 + -0.1643 0.1516 0.0872 -0.1184 0.0528 + -0.0402 -0.0710 -0.0634 0.0170 -0.0586 + 0.1866 + 377. (0.00015) RY ( 7) C 12 s( 2.75%)p 9.10( 25.08%)d24.77( 68.25%) + f 1.42( 3.91%) + 0.0000 -0.0031 0.1658 0.0020 -0.0057 + -0.0055 0.1373 -0.2011 -0.0108 0.0458 + -0.3464 0.0107 -0.2316 0.1249 -0.2853 + -0.0806 -0.5752 0.0843 -0.3413 0.2160 + -0.1833 -0.1571 0.1861 0.0234 0.0419 + -0.0357 -0.0521 0.1426 0.0588 0.0862 + 0.0461 + 378. (0.00014) RY ( 8) C 12 s( 3.53%)p 5.84( 20.63%)d20.40( 72.08%) + f 1.07( 3.76%) + 0.0000 0.0055 0.1807 0.0472 -0.0204 + 0.0141 0.1517 0.1899 0.0187 -0.0286 + -0.3805 -0.0051 0.0320 -0.0023 0.0441 + -0.0419 0.2617 -0.1685 0.1740 -0.0443 + -0.7026 -0.1406 -0.2182 -0.1641 -0.0203 + -0.0679 -0.1260 0.0403 -0.0177 -0.0931 + -0.0782 + 379. (0.00010) RY ( 9) C 12 s( 4.89%)p 9.69( 47.34%)d 7.14( 34.90%) + f 2.64( 12.88%) + 380. (0.00005) RY (10) C 12 s( 3.34%)p14.45( 48.25%)d12.63( 42.18%) + f 1.87( 6.23%) + 381. (0.00004) RY (11) C 12 s( 3.17%)p 6.91( 21.92%)d20.08( 63.67%) + f 3.54( 11.24%) + 382. (0.00003) RY (12) C 12 s( 4.71%)p 2.79( 13.15%)d14.29( 67.32%) + f 3.15( 14.82%) + 383. (0.00002) RY (13) C 12 s( 11.74%)p 3.06( 35.95%)d 1.50( 17.62%) + f 2.96( 34.70%) + 384. (0.00001) RY (14) C 12 s( 10.02%)p 1.72( 17.19%)d 7.03( 70.42%) + f 0.24( 2.37%) + 385. (0.00001) RY (15) C 12 s( 7.44%)p 1.25( 9.29%)d 3.29( 24.44%) + f 7.91( 58.83%) + 386. (0.00001) RY (16) C 12 s( 4.79%)p 0.41( 1.96%)d13.31( 63.73%) + f 6.17( 29.52%) + 387. (0.00001) RY (17) C 12 s( 14.86%)p 0.41( 6.09%)d 2.09( 31.06%) + f 3.23( 48.00%) + 388. (0.00000) RY (18) C 12 s( 38.15%)p 0.37( 14.06%)d 0.85( 32.28%) + f 0.41( 15.51%) + 389. (0.00000) RY (19) C 12 s( 1.73%)p 3.92( 6.79%)d24.92( 43.16%) + f27.89( 48.32%) + 390. (0.00000) RY (20) C 12 s( 38.08%)p 0.05( 1.94%)d 0.67( 25.43%) + f 0.91( 34.56%) + 391. (0.00000) RY (21) C 12 s( 1.19%)p 0.96( 1.14%)d10.08( 11.96%) + f72.22( 85.71%) + 392. (0.00000) RY (22) C 12 s( 15.15%)p 0.07( 0.99%)d 1.07( 16.24%) + f 4.46( 67.62%) + 393. (0.00000) RY (23) C 12 s( 26.01%)p 0.15( 3.86%)d 0.44( 11.42%) + f 2.26( 58.71%) + 394. (0.00000) RY (24) C 12 s( 3.61%)p 1.10( 3.97%)d 3.18( 11.51%) + f22.39( 80.91%) + 395. (0.00000) RY (25) C 12 s( 2.12%)p11.41( 24.22%)d14.85( 31.51%) + f19.87( 42.16%) + 396. (0.00000) RY (26) C 12 s( 17.98%)p 0.05( 0.88%)d 3.13( 56.31%) + f 1.38( 24.82%) + 397. (0.00047) RY ( 1) H 13 s( 95.86%)p 0.04( 4.14%) + -0.0001 0.9791 0.0025 -0.0066 -0.0067 + -0.2032 + 398. (0.00010) RY ( 2) H 13 s( 7.40%)p12.52( 92.60%) + 399. (0.00005) RY ( 3) H 13 s( 10.28%)p 8.73( 89.72%) + 400. (0.00003) RY ( 4) H 13 s( 42.69%)p 1.34( 57.31%) + 401. (0.00001) RY ( 5) H 13 s( 43.88%)p 1.28( 56.12%) + 402. (0.00092) RY ( 1) H 14 s( 96.01%)p 0.04( 3.99%) + 0.0015 0.9798 -0.0001 0.1581 -0.1042 + 0.0640 + 403. (0.00011) RY ( 2) H 14 s( 0.73%)p99.99( 99.27%) + 0.0030 0.0844 0.0135 0.1016 0.9889 + 0.0668 + 404. (0.00004) RY ( 3) H 14 s( 22.72%)p 3.40( 77.28%) + 405. (0.00003) RY ( 4) H 14 s( 44.53%)p 1.25( 55.47%) + 406. (0.00001) RY ( 5) H 14 s( 36.11%)p 1.77( 63.89%) + 407. (0.00044) RY ( 1) H 15 s( 99.62%)p 0.00( 0.38%) + 0.0002 0.9981 0.0031 0.0126 -0.0520 + -0.0300 + 408. (0.00011) RY ( 2) H 15 s( 1.14%)p87.00( 98.86%) + 0.0001 0.0344 0.1009 -0.0555 0.0822 + 0.9893 + 409. (0.00010) RY ( 3) H 15 s( 94.71%)p 0.06( 5.29%) + -0.0031 -0.0086 0.9731 -0.1846 -0.0922 + -0.1016 + 410. (0.00004) RY ( 4) H 15 s( 2.81%)p34.59( 97.19%) + 411. (0.00001) RY ( 5) H 15 s( 1.80%)p54.51( 98.20%) + 412. (0.00051) RY ( 1) H 16 s( 99.44%)p 0.01( 0.56%) + 0.0008 0.9972 0.0031 0.0625 0.0395 + 0.0117 + 413. (0.00011) RY ( 2) H 16 s( 0.94%)p99.99( 99.06%) + -0.0003 -0.0098 0.0963 -0.0818 0.0772 + 0.9889 + 414. (0.00010) RY ( 3) H 16 s( 96.63%)p 0.03( 3.37%) + 415. (0.00007) RY ( 4) H 16 s( 0.54%)p99.99( 99.46%) + 416. (0.00001) RY ( 5) H 16 s( 2.54%)p38.43( 97.46%) + 417. (0.00076) RY ( 1) H 17 s( 99.71%)p 0.00( 0.29%) + 0.0019 0.9986 0.0016 0.0522 -0.0008 + 0.0113 + 418. (0.00012) RY ( 2) H 17 s( 0.98%)p99.99( 99.02%) + -0.0001 -0.0067 0.0988 -0.0859 0.0948 + 0.9868 + 419. (0.00010) RY ( 3) H 17 s( 89.05%)p 0.12( 10.95%) + 420. (0.00007) RY ( 4) H 17 s( 8.37%)p10.95( 91.63%) + 421. (0.00001) RY ( 5) H 17 s( 1.96%)p49.95( 98.04%) + 422. (0.00091) RY ( 1) H 18 s( 98.38%)p 0.02( 1.62%) + 0.0018 0.9919 0.0017 0.0238 -0.0203 + 0.1233 + 423. (0.00007) RY ( 2) H 18 s( 0.76%)p99.99( 99.24%) + 424. (0.00005) RY ( 3) H 18 s( 24.04%)p 3.16( 75.96%) + 425. (0.00002) RY ( 4) H 18 s( 45.69%)p 1.19( 54.31%) + 426. (0.00001) RY ( 5) H 18 s( 31.22%)p 2.20( 68.78%) + 427. (0.00079) RY ( 1) H 19 s( 96.80%)p 0.03( 3.20%) + 0.0017 0.9839 0.0044 0.0800 -0.1476 + -0.0615 + 428. (0.00010) RY ( 2) H 19 s( 0.73%)p99.99( 99.27%) + 429. (0.00007) RY ( 3) H 19 s( 26.99%)p 2.70( 73.01%) + 430. (0.00003) RY ( 4) H 19 s( 1.49%)p66.31( 98.51%) + 431. (0.00001) RY ( 5) H 19 s( 74.08%)p 0.35( 25.92%) + + + 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 + =============================================================================== + 26. LP ( 1) O 1 -- -- 107.3 317.6 -- -- -- -- + 27. LP ( 2) O 1 -- -- 110.6 55.5 -- -- -- -- + 28. LP ( 1) O 4 -- -- 78.8 77.0 -- -- -- -- + 29. LP ( 2) O 4 -- -- 27.3 292.9 -- -- -- -- + 31. LP ( 2)Br 9 -- -- 96.2 106.9 -- -- -- -- + 32. LP ( 3)Br 9 -- -- 6.9 133.2 -- -- -- -- + 33. BD ( 1) O 1- C 2 72.5 138.5 71.0 137.6 1.7 105.7 319.1 1.9 + 34. BD ( 2) O 1- C 2 72.5 138.5 150.6 187.3 87.3 154.5 200.1 85.7 + 35. BD ( 1) C 2- C 3 99.9 85.4 100.1 83.5 1.9 78.3 263.9 2.3 + 36. BD ( 1) C 2- C 12 61.9 199.1 62.1 202.6 3.1 -- -- -- + 37. BD ( 1) C 3- O 4 61.1 140.0 -- -- -- 120.3 319.9 1.3 + 39. BD ( 1) C 3- H 14 170.9 120.6 169.7 124.0 1.3 -- -- -- + 41. BD ( 1) C 5- C 6 97.2 137.4 97.7 135.0 2.5 82.5 318.5 1.1 + 42. BD ( 1) C 5- C 11 85.3 258.2 86.0 259.5 1.5 -- -- -- + 43. BD ( 2) C 5- C 11 85.3 258.2 7.0 146.5 87.9 11.0 128.6 87.7 + 44. BD ( 1) C 6- C 7 93.2 197.9 92.6 196.8 1.3 86.2 18.9 1.2 + 45. BD ( 2) C 6- C 7 93.2 197.9 173.0 301.1 88.4 171.7 324.6 88.2 + 47. BD ( 1) C 7- C 8 86.5 258.2 86.7 255.9 2.3 93.7 80.4 2.2 + 50. BD ( 1) C 8- C 10 82.5 317.4 82.9 315.1 2.2 97.9 139.4 2.1 + 51. BD ( 2) C 8- C 10 82.5 317.4 6.2 137.7 88.7 9.0 135.9 88.5 + 52. BD ( 1) C 10- C 11 85.8 17.8 -- -- -- 94.4 198.9 1.2 + 54. BD ( 1) C 11- C 12 79.4 320.7 79.5 319.2 1.5 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 26. LP ( 1) O 1 59. BD*( 1) C 2- C 3 1.65 1.05 0.037 + 26. LP ( 1) O 1 60. BD*( 1) C 2- C 12 2.02 1.07 0.042 + 26. LP ( 1) O 1 82. RY ( 2) O 1 0.68 1.96 0.033 + 26. LP ( 1) O 1 107. RY ( 1) C 2 15.08 1.89 0.151 + 26. LP ( 1) O 1 121. RY (15) C 2 0.55 2.10 0.030 + 27. LP ( 2) O 1 59. BD*( 1) C 2- C 3 31.21 0.75 0.136 + 27. LP ( 2) O 1 60. BD*( 1) C 2- C 12 29.78 0.77 0.135 + 27. LP ( 2) O 1 61. BD*( 1) C 3- O 4 1.56 0.71 0.030 + 27. LP ( 2) O 1 78. BD*( 1) C 11- C 12 0.66 0.81 0.021 + 27. LP ( 2) O 1 108. RY ( 2) C 2 2.15 2.82 0.070 + 27. LP ( 2) O 1 112. RY ( 6) C 2 0.59 3.00 0.038 + 28. LP ( 1) O 4 59. BD*( 1) C 2- C 3 4.71 0.98 0.061 + 28. LP ( 1) O 4 62. BD*( 1) C 3- H 13 2.67 1.01 0.046 + 28. LP ( 1) O 4 65. BD*( 1) C 5- C 6 0.84 1.20 0.028 + 28. LP ( 1) O 4 66. BD*( 1) C 5- C 11 7.93 1.19 0.087 + 28. LP ( 1) O 4 67. BD*( 2) C 5- C 11 1.15 0.65 0.024 + 28. LP ( 1) O 4 133. RY ( 1) C 3 2.34 1.70 0.056 + 28. LP ( 1) O 4 185. RY ( 1) C 5 1.99 2.15 0.058 + 29. LP ( 2) O 4 59. BD*( 1) C 2- C 3 4.15 0.81 0.052 + 29. LP ( 2) O 4 62. BD*( 1) C 3- H 13 1.17 0.84 0.028 + 29. LP ( 2) O 4 63. BD*( 1) C 3- H 14 10.46 0.82 0.083 + 29. LP ( 2) O 4 65. BD*( 1) C 5- C 6 3.69 1.03 0.055 + 29. LP ( 2) O 4 66. BD*( 1) C 5- C 11 2.01 1.02 0.040 + 29. LP ( 2) O 4 67. BD*( 2) C 5- C 11 26.87 0.48 0.101 + 29. LP ( 2) O 4 134. RY ( 2) C 3 1.42 2.06 0.048 + 29. LP ( 2) O 4 186. RY ( 2) C 5 0.86 1.82 0.035 + 29. LP ( 2) O 4 188. RY ( 4) C 5 0.61 2.81 0.037 + 30. LP ( 1)Br 9 71. BD*( 1) C 7- C 8 1.56 1.36 0.041 + 30. LP ( 1)Br 9 74. BD*( 1) C 8- C 10 1.56 1.36 0.041 + 30. LP ( 1)Br 9 263. RY ( 1) C 8 1.06 2.18 0.043 + 31. LP ( 2)Br 9 68. BD*( 1) C 6- C 7 0.64 1.00 0.023 + 31. LP ( 2)Br 9 71. BD*( 1) C 7- C 8 4.61 0.97 0.060 + 31. LP ( 2)Br 9 74. BD*( 1) C 8- C 10 4.66 0.97 0.060 + 31. LP ( 2)Br 9 76. BD*( 1) C 10- C 11 0.69 0.99 0.023 + 31. LP ( 2)Br 9 264. RY ( 2) C 8 1.01 1.50 0.035 + 32. LP ( 3)Br 9 75. BD*( 2) C 8- C 10 15.35 0.42 0.071 + 32. LP ( 3)Br 9 265. RY ( 3) C 8 1.02 1.37 0.033 + 33. BD ( 1) O 1- C 2 61. BD*( 1) C 3- O 4 0.61 1.39 0.026 + 34. BD ( 2) O 1- C 2 62. BD*( 1) C 3- H 13 0.73 0.90 0.023 + 34. BD ( 2) O 1- C 2 63. BD*( 1) C 3- H 14 1.33 0.88 0.031 + 34. BD ( 2) O 1- C 2 78. BD*( 1) C 11- C 12 0.52 0.94 0.020 + 34. BD ( 2) O 1- C 2 80. BD*( 1) C 12- H 19 1.90 0.89 0.037 + 35. BD ( 1) C 2- C 3 79. BD*( 1) C 12- H 18 1.38 1.11 0.035 + 35. BD ( 1) C 2- C 3 81. RY ( 1) O 1 1.64 1.66 0.047 + 35. BD ( 1) C 2- C 3 371. RY ( 1) C 12 0.68 1.84 0.032 + 35. BD ( 1) C 2- C 3 372. RY ( 2) C 12 0.55 1.75 0.028 + 36. BD ( 1) C 2- C 12 62. BD*( 1) C 3- H 13 0.60 1.08 0.023 + 36. BD ( 1) C 2- C 12 67. BD*( 2) C 5- C 11 1.56 0.73 0.030 + 36. BD ( 1) C 2- C 12 76. BD*( 1) C 10- C 11 2.81 1.29 0.054 + 36. BD ( 1) C 2- C 12 81. RY ( 1) O 1 1.33 1.65 0.042 + 36. BD ( 1) C 2- C 12 346. RY ( 2) C 11 1.05 2.06 0.042 + 37. BD ( 1) C 3- O 4 57. BD*( 1) O 1- C 2 1.42 1.53 0.042 + 37. BD ( 1) C 3- O 4 65. BD*( 1) C 5- C 6 2.61 1.45 0.055 + 37. BD ( 1) C 3- O 4 67. BD*( 2) C 5- C 11 2.28 0.90 0.040 + 37. BD ( 1) C 3- O 4 186. RY ( 2) C 5 1.47 2.23 0.051 + 38. BD ( 1) C 3- H 13 58. BD*( 2) O 1- C 2 4.96 0.68 0.052 + 38. BD ( 1) C 3- H 13 60. BD*( 1) C 2- C 12 2.15 1.01 0.042 + 38. BD ( 1) C 3- H 13 64. BD*( 1) O 4- C 5 3.76 1.03 0.055 + 39. BD ( 1) C 3- H 14 58. BD*( 2) O 1- C 2 8.12 0.67 0.066 + 39. BD ( 1) C 3- H 14 60. BD*( 1) C 2- C 12 1.08 1.01 0.029 + 39. BD ( 1) C 3- H 14 159. RY ( 1) O 4 0.74 1.47 0.029 + 40. BD ( 1) O 4- C 5 62. BD*( 1) C 3- H 13 1.09 1.31 0.034 + 40. BD ( 1) O 4- C 5 68. BD*( 1) C 6- C 7 1.23 1.52 0.039 + 40. BD ( 1) O 4- C 5 76. BD*( 1) C 10- C 11 1.96 1.51 0.049 + 40. BD ( 1) O 4- C 5 135. RY ( 3) C 3 1.41 2.16 0.049 + 40. BD ( 1) O 4- C 5 211. RY ( 1) C 6 0.65 2.55 0.036 + 41. BD ( 1) C 5- C 6 61. BD*( 1) C 3- O 4 2.05 1.06 0.042 + 41. BD ( 1) C 5- C 6 66. BD*( 1) C 5- C 11 1.73 1.31 0.042 + 41. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 1.12 1.34 0.035 + 41. BD ( 1) C 5- C 6 72. BD*( 1) C 7- H 16 2.44 1.19 0.048 + 41. BD ( 1) C 5- C 6 78. BD*( 1) C 11- C 12 3.11 1.16 0.054 + 41. BD ( 1) C 5- C 6 159. RY ( 1) O 4 0.61 1.58 0.028 + 41. BD ( 1) C 5- C 6 237. RY ( 1) C 7 0.54 2.20 0.031 + 41. BD ( 1) C 5- C 6 238. RY ( 2) C 7 1.41 1.92 0.046 + 41. BD ( 1) C 5- C 6 345. RY ( 1) C 11 0.89 2.52 0.042 + 41. BD ( 1) C 5- C 6 346. RY ( 2) C 11 0.96 2.10 0.040 + 42. BD ( 1) C 5- C 11 65. BD*( 1) C 5- C 6 1.62 1.32 0.041 + 42. BD ( 1) C 5- C 11 70. BD*( 1) C 6- H 15 2.29 1.19 0.047 + 42. BD ( 1) C 5- C 11 76. BD*( 1) C 10- C 11 1.47 1.33 0.040 + 42. BD ( 1) C 5- C 11 77. BD*( 1) C 10- H 17 2.74 1.18 0.051 + 42. BD ( 1) C 5- C 11 79. BD*( 1) C 12- H 18 1.20 1.14 0.033 + 42. BD ( 1) C 5- C 11 211. RY ( 1) C 6 1.32 2.38 0.050 + 42. BD ( 1) C 5- C 11 319. RY ( 1) C 10 0.69 2.18 0.035 + 42. BD ( 1) C 5- C 11 320. RY ( 2) C 10 1.45 1.93 0.047 + 42. BD ( 1) C 5- C 11 371. RY ( 1) C 12 0.67 1.87 0.032 + 43. BD ( 2) C 5- C 11 60. BD*( 1) C 2- C 12 1.36 0.74 0.028 + 43. BD ( 2) C 5- C 11 61. BD*( 1) C 3- O 4 0.87 0.68 0.022 + 43. BD ( 2) C 5- C 11 62. BD*( 1) C 3- H 13 0.62 0.75 0.019 + 43. BD ( 2) C 5- C 11 69. BD*( 2) C 6- C 7 33.06 0.39 0.102 + 43. BD ( 2) C 5- C 11 75. BD*( 2) C 8- C 10 38.94 0.38 0.109 + 43. BD ( 2) C 5- C 11 79. BD*( 1) C 12- H 18 0.85 0.76 0.023 + 43. BD ( 2) C 5- C 11 80. BD*( 1) C 12- H 19 4.60 0.74 0.052 + 43. BD ( 2) C 5- C 11 159. RY ( 1) O 4 0.61 1.20 0.024 + 43. BD ( 2) C 5- C 11 160. RY ( 2) O 4 0.54 1.32 0.024 + 43. BD ( 2) C 5- C 11 213. RY ( 3) C 6 1.34 0.94 0.032 + 43. BD ( 2) C 5- C 11 321. RY ( 3) C 10 0.66 1.09 0.024 + 44. BD ( 1) C 6- C 7 64. BD*( 1) O 4- C 5 4.33 1.13 0.062 + 44. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 1.17 1.31 0.035 + 44. BD ( 1) C 6- C 7 70. BD*( 1) C 6- H 15 0.65 1.18 0.025 + 44. BD ( 1) C 6- C 7 71. BD*( 1) C 7- C 8 1.69 1.30 0.042 + 44. BD ( 1) C 6- C 7 72. BD*( 1) C 7- H 16 0.54 1.18 0.022 + 44. BD ( 1) C 6- C 7 73. BD*( 1) C 8-Br 9 5.47 0.87 0.062 + 44. BD ( 1) C 6- C 7 185. RY ( 1) C 5 1.09 2.26 0.044 + 44. BD ( 1) C 6- C 7 263. RY ( 1) C 8 1.08 2.12 0.043 + 45. BD ( 2) C 6- C 7 67. BD*( 2) C 5- C 11 35.93 0.38 0.105 + 45. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 10 34.32 0.37 0.101 + 45. BD ( 2) C 6- C 7 190. RY ( 6) C 5 0.55 3.27 0.038 + 45. BD ( 2) C 6- C 7 265. RY ( 3) C 8 0.75 1.33 0.028 + 46. BD ( 1) C 6- H 15 64. BD*( 1) O 4- C 5 1.13 1.01 0.030 + 46. BD ( 1) C 6- H 15 66. BD*( 1) C 5- C 11 5.04 1.18 0.069 + 46. BD ( 1) C 6- H 15 71. BD*( 1) C 7- C 8 4.31 1.19 0.064 + 46. BD ( 1) C 6- H 15 72. BD*( 1) C 7- H 16 0.77 1.06 0.026 + 46. BD ( 1) C 6- H 15 185. RY ( 1) C 5 0.98 2.15 0.041 + 46. BD ( 1) C 6- H 15 187. RY ( 3) C 5 0.52 2.38 0.031 + 46. BD ( 1) C 6- H 15 237. RY ( 1) C 7 1.14 2.07 0.043 + 47. BD ( 1) C 7- C 8 68. BD*( 1) C 6- C 7 1.18 1.35 0.036 + 47. BD ( 1) C 7- C 8 70. BD*( 1) C 6- H 15 2.42 1.20 0.048 + 47. BD ( 1) C 7- C 8 72. BD*( 1) C 7- H 16 0.79 1.20 0.027 + 47. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 10 1.34 1.32 0.038 + 47. BD ( 1) C 7- C 8 77. BD*( 1) C 10- H 17 2.84 1.19 0.052 + 47. BD ( 1) C 7- C 8 211. RY ( 1) C 6 0.73 2.38 0.037 + 47. BD ( 1) C 7- C 8 212. RY ( 2) C 6 1.11 2.06 0.043 + 47. BD ( 1) C 7- C 8 319. RY ( 1) C 10 1.80 2.19 0.056 + 48. BD ( 1) C 7- H 16 65. BD*( 1) C 5- C 6 3.85 1.19 0.060 + 48. BD ( 1) C 7- H 16 70. BD*( 1) C 6- H 15 0.76 1.06 0.025 + 48. BD ( 1) C 7- H 16 73. BD*( 1) C 8-Br 9 0.72 0.75 0.021 + 48. BD ( 1) C 7- H 16 74. BD*( 1) C 8- C 10 5.08 1.19 0.069 + 48. BD ( 1) C 7- H 16 211. RY ( 1) C 6 1.45 2.25 0.051 + 48. BD ( 1) C 7- H 16 263. RY ( 1) C 8 1.42 2.01 0.048 + 49. BD ( 1) C 8-Br 9 68. BD*( 1) C 6- C 7 3.44 1.27 0.059 + 49. BD ( 1) C 8-Br 9 72. BD*( 1) C 7- H 16 0.71 1.12 0.025 + 49. BD ( 1) C 8-Br 9 76. BD*( 1) C 10- C 11 3.64 1.26 0.061 + 49. BD ( 1) C 8-Br 9 77. BD*( 1) C 10- H 17 0.72 1.11 0.025 + 49. BD ( 1) C 8-Br 9 237. RY ( 1) C 7 1.23 2.13 0.046 + 49. BD ( 1) C 8-Br 9 319. RY ( 1) C 10 1.30 2.11 0.047 + 50. BD ( 1) C 8- C 10 71. BD*( 1) C 7- C 8 1.33 1.32 0.037 + 50. BD ( 1) C 8- C 10 72. BD*( 1) C 7- H 16 2.71 1.20 0.051 + 50. BD ( 1) C 8- C 10 76. BD*( 1) C 10- C 11 1.50 1.34 0.040 + 50. BD ( 1) C 8- C 10 77. BD*( 1) C 10- H 17 0.87 1.19 0.029 + 50. BD ( 1) C 8- C 10 78. BD*( 1) C 11- C 12 3.67 1.17 0.059 + 50. BD ( 1) C 8- C 10 237. RY ( 1) C 7 1.60 2.21 0.053 + 50. BD ( 1) C 8- C 10 345. RY ( 1) C 11 1.92 2.53 0.062 + 51. BD ( 2) C 8- C 10 67. BD*( 2) C 5- C 11 31.05 0.40 0.099 + 51. BD ( 2) C 8- C 10 69. BD*( 2) C 6- C 7 35.39 0.40 0.107 + 51. BD ( 2) C 8- C 10 239. RY ( 3) C 7 2.62 1.09 0.048 + 51. BD ( 2) C 8- C 10 289. RY ( 1)Br 9 2.43 1.10 0.046 + 51. BD ( 2) C 8- C 10 347. RY ( 3) C 11 0.53 1.28 0.023 + 52. BD ( 1) C 10- C 11 60. BD*( 1) C 2- C 12 0.66 1.11 0.024 + 52. BD ( 1) C 10- C 11 64. BD*( 1) O 4- C 5 3.99 1.13 0.060 + 52. BD ( 1) C 10- C 11 66. BD*( 1) C 5- C 11 1.61 1.30 0.041 + 52. BD ( 1) C 10- C 11 73. BD*( 1) C 8-Br 9 5.26 0.87 0.060 + 52. BD ( 1) C 10- C 11 74. BD*( 1) C 8- C 10 1.85 1.31 0.044 + 52. BD ( 1) C 10- C 11 77. BD*( 1) C 10- H 17 0.57 1.17 0.023 + 52. BD ( 1) C 10- C 11 78. BD*( 1) C 11- C 12 0.87 1.16 0.028 + 52. BD ( 1) C 10- C 11 187. RY ( 3) C 5 0.66 2.50 0.036 + 52. BD ( 1) C 10- C 11 263. RY ( 1) C 8 0.74 2.13 0.035 + 52. BD ( 1) C 10- C 11 264. RY ( 2) C 8 0.58 1.83 0.029 + 52. BD ( 1) C 10- C 11 371. RY ( 1) C 12 0.51 1.86 0.028 + 53. BD ( 1) C 10- H 17 66. BD*( 1) C 5- C 11 4.93 1.18 0.068 + 53. BD ( 1) C 10- H 17 71. BD*( 1) C 7- C 8 4.92 1.19 0.068 + 53. BD ( 1) C 10- H 17 73. BD*( 1) C 8-Br 9 0.71 0.75 0.021 + 53. BD ( 1) C 10- H 17 263. RY ( 1) C 8 1.38 2.01 0.047 + 53. BD ( 1) C 10- H 17 345. RY ( 1) C 11 2.12 2.39 0.064 + 54. BD ( 1) C 11- C 12 57. BD*( 1) O 1- C 2 2.75 1.35 0.054 + 54. BD ( 1) C 11- C 12 58. BD*( 2) O 1- C 2 1.40 0.74 0.029 + 54. BD ( 1) C 11- C 12 64. BD*( 1) O 4- C 5 0.61 1.09 0.023 + 54. BD ( 1) C 11- C 12 65. BD*( 1) C 5- C 6 3.45 1.26 0.059 + 54. BD ( 1) C 11- C 12 74. BD*( 1) C 8- C 10 2.58 1.26 0.051 + 54. BD ( 1) C 11- C 12 76. BD*( 1) C 10- C 11 0.77 1.28 0.028 + 54. BD ( 1) C 11- C 12 109. RY ( 3) C 2 0.57 2.50 0.034 + 54. BD ( 1) C 11- C 12 185. RY ( 1) C 5 1.01 2.22 0.042 + 54. BD ( 1) C 11- C 12 187. RY ( 3) C 5 0.52 2.45 0.032 + 54. BD ( 1) C 11- C 12 319. RY ( 1) C 10 0.85 2.12 0.038 + 55. BD ( 1) C 12- H 18 58. BD*( 2) O 1- C 2 1.91 0.66 0.032 + 55. BD ( 1) C 12- H 18 59. BD*( 1) C 2- C 3 3.28 0.97 0.050 + 55. BD ( 1) C 12- H 18 66. BD*( 1) C 5- C 11 3.91 1.18 0.061 + 55. BD ( 1) C 12- H 18 67. BD*( 2) C 5- C 11 0.74 0.64 0.019 + 55. BD ( 1) C 12- H 18 346. RY ( 2) C 11 0.59 1.97 0.031 + 56. BD ( 1) C 12- H 19 58. BD*( 2) O 1- C 2 10.77 0.65 0.075 + 56. BD ( 1) C 12- H 19 67. BD*( 2) C 5- C 11 6.51 0.63 0.057 + 56. BD ( 1) C 12- H 19 76. BD*( 1) C 10- C 11 0.89 1.20 0.029 + 56. BD ( 1) C 12- H 19 347. RY ( 3) C 11 0.96 1.51 0.034 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C9H7O2Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) O 1 1.99999 -19.25783 + 2. CR ( 1) C 2 1.99999 -10.39560 + 3. CR ( 1) C 3 1.99999 -10.36170 + 4. CR ( 1) O 4 1.99999 -19.29908 + 5. CR ( 1) C 5 1.99999 -10.36305 + 6. CR ( 1) C 6 1.99999 -10.30679 + 7. CR ( 1) C 7 1.99999 -10.31145 + 8. CR ( 1) C 8 1.99999 -10.35270 + 9. CR ( 1)Br 9 2.00000 -468.43615 + 10. CR ( 2)Br 9 2.00000 -71.67722 + 11. CR ( 3)Br 9 1.99999 -14.52494 + 12. CR ( 4)Br 9 2.00000 -42.10206 + 13. CR ( 5)Br 9 2.00000 -21.01414 + 14. CR ( 6)Br 9 2.00000 -42.09618 + 15. CR ( 7)Br 9 2.00000 -21.00772 + 16. CR ( 8)Br 9 2.00000 -42.09563 + 17. CR ( 9)Br 9 2.00000 -21.00710 + 18. CR (10)Br 9 1.99999 -2.74511 + 19. CR (11)Br 9 1.99999 -2.74430 + 20. CR (12)Br 9 2.00000 -2.73672 + 21. CR (13)Br 9 1.99999 -2.74518 + 22. CR (14)Br 9 1.99999 -2.73909 + 23. CR ( 1) C 10 1.99999 -10.31338 + 24. CR ( 1) C 11 1.99999 -10.32095 + 25. CR ( 1) C 12 1.99999 -10.31793 + 26. LP ( 1) O 1 1.97938 -0.66456 107(v),60(v),59(v),82(g) + 121(v) + 27. LP ( 2) O 1 1.87080 -0.35938 59(v),60(v),108(v),61(r) + 78(r),112(v) + 28. LP ( 1) O 4 1.95734 -0.59305 66(v),59(v),62(v),133(v) + 185(v),67(v),65(v) + 29. LP ( 2) O 4 1.87663 -0.42478 67(v),63(v),59(v),65(v) + 66(v),134(v),62(v),186(v) + 188(v) + 30. LP ( 1)Br 9 1.99193 -0.75846 74(v),71(v),263(v) + 31. LP ( 2)Br 9 1.97224 -0.37288 74(v),71(v),264(v),76(r) + 68(r) + 32. LP ( 3)Br 9 1.94540 -0.37033 75(v),265(v) + 33. BD ( 1) O 1- C 2 1.99702 -1.03498 61(v) + 34. BD ( 2) O 1- C 2 1.98978 -0.48911 80(v),63(v),62(v),78(v) + 35. BD ( 1) C 2- C 3 1.99008 -0.67876 81(v),79(v),371(v),372(v) + 36. BD ( 1) C 2- C 12 1.98314 -0.67019 76(v),67(v),81(v),346(v) + 62(v) + 37. BD ( 1) C 3- O 4 1.98396 -0.84254 65(v),67(v),186(v),57(v) + 38. BD ( 1) C 3- H 13 1.97282 -0.59848 58(v),64(v),60(v) + 39. BD ( 1) C 3- H 14 1.97019 -0.59735 58(v),60(v),159(v) + 40. BD ( 1) O 4- C 5 1.98952 -0.89266 76(v),135(v),68(v),62(v) + 211(v) + 41. BD ( 1) C 5- C 6 1.97974 -0.71347 78(v),72(v),61(v),66(g) + 238(v),68(g),346(v),345(v) + 159(v),237(v) + 42. BD ( 1) C 5- C 11 1.97830 -0.71395 77(v),70(v),65(g),76(g) + 320(v),211(v),79(v),319(v) + 371(v) + 43. BD ( 2) C 5- C 11 1.63933 -0.33341 75(v),69(v),80(v),60(v) + 213(v),61(v),79(v),321(v) + 62(r),159(v),160(v) + 44. BD ( 1) C 6- C 7 1.97323 -0.70230 73(v),64(v),71(g),65(g) + 185(v),263(v),70(g),72(g) + 45. BD ( 2) C 6- C 7 1.67914 -0.32771 67(v),75(v),265(v),190(v) + 46. BD ( 1) C 6- H 15 1.97809 -0.58679 66(v),71(v),237(v),64(v) + 185(v),72(v),187(v) + 47. BD ( 1) C 7- C 8 1.98395 -0.72323 77(v),70(v),319(v),74(g) + 68(g),212(v),72(g),211(v) + 48. BD ( 1) C 7- H 16 1.97916 -0.58646 74(v),65(v),211(v),263(v) + 70(v),73(v) + 49. BD ( 1) C 8-Br 9 1.98389 -0.64402 76(v),68(v),319(v),237(v) + 77(v),72(v) + 50. BD ( 1) C 8- C 10 1.98270 -0.72377 78(v),72(v),345(v),237(v) + 76(g),71(g),77(g) + 51. BD ( 2) C 8- C 10 1.69153 -0.34166 69(v),67(v),239(v),289(v) + 347(v) + 52. BD ( 1) C 10- C 11 1.97079 -0.70604 73(v),64(v),74(g),66(g) + 78(g),263(v),187(v),60(v) + 264(v),77(g),371(v) + 53. BD ( 1) C 10- H 17 1.97881 -0.58820 66(v),71(v),345(v),263(v) + 73(v) + 54. BD ( 1) C 11- C 12 1.97394 -0.65826 65(v),57(v),74(v),58(v) + 185(v),319(v),76(g),64(v) + 109(v),187(v) + 55. BD ( 1) C 12- H 18 1.97755 -0.58412 66(v),59(v),58(v),67(v) + 346(v) + 56. BD ( 1) C 12- H 19 1.94636 -0.57728 58(v),67(v),347(v),76(v) + ------ non-Lewis ---------------------------------- + 57. BD*( 1) O 1- C 2 0.00961 0.69032 + 58. BD*( 2) O 1- C 2 0.08133 0.07711 + 59. BD*( 1) C 2- C 3 0.08418 0.38957 + 60. BD*( 1) C 2- C 12 0.07119 0.40816 + 61. BD*( 1) C 3- O 4 0.01673 0.35140 + 62. BD*( 1) C 3- H 13 0.01349 0.41364 + 63. BD*( 1) C 3- H 14 0.02564 0.39357 + 64. BD*( 1) O 4- C 5 0.02587 0.42765 + 65. BD*( 1) C 5- C 6 0.02367 0.60486 + 66. BD*( 1) C 5- C 11 0.03704 0.59465 + 67. BD*( 2) C 5- C 11 0.39243 0.05563 + 68. BD*( 1) C 6- C 7 0.01260 0.62242 + 69. BD*( 2) C 6- C 7 0.33509 0.06062 + 70. BD*( 1) C 6- H 15 0.01125 0.47408 + 71. BD*( 1) C 7- C 8 0.02669 0.60054 + 72. BD*( 1) C 7- H 16 0.01286 0.47291 + 73. BD*( 1) C 8-Br 9 0.02865 0.16579 + 74. BD*( 1) C 8- C 10 0.02540 0.60136 + 75. BD*( 2) C 8- C 10 0.39258 0.04721 + 76. BD*( 1) C 10- C 11 0.01938 0.61917 + 77. BD*( 1) C 10- H 17 0.01419 0.46467 + 78. BD*( 1) C 11- C 12 0.01688 0.45028 + 79. BD*( 1) C 12- H 18 0.00894 0.42982 + 80. BD*( 1) C 12- H 19 0.01592 0.40248 + 81. RY ( 1) O 1 0.00360 0.97880 + 82. RY ( 2) O 1 0.00034 1.29781 + 83. RY ( 3) O 1 0.00015 0.88861 + 84. RY ( 4) O 1 0.00008 2.05419 + 85. RY ( 5) O 1 0.00004 2.85550 + 86. RY ( 6) O 1 0.00003 1.96537 + 87. RY ( 7) O 1 0.00001 3.22862 + 88. RY ( 8) O 1 0.00001 2.81090 + 89. RY ( 9) O 1 0.00000 2.08303 + 90. RY (10) O 1 0.00000 2.73799 + 91. RY (11) O 1 0.00000 5.73019 + 92. RY (12) O 1 0.00000 4.14846 + 93. RY (13) O 1 0.00000 14.05407 + 94. RY (14) O 1 0.00000 3.62299 + 95. RY (15) O 1 0.00000 6.59830 + 96. RY (16) O 1 0.00000 22.46090 + 97. RY (17) O 1 0.00000 7.14176 + 98. RY (18) O 1 0.00000 6.31987 + 99. RY (19) O 1 0.00000 8.18448 + 100. RY (20) O 1 0.00000 5.66742 + 101. RY (21) O 1 0.00000 6.01246 + 102. RY (22) O 1 0.00000 6.99241 + 103. RY (23) O 1 0.00000 7.05677 + 104. RY (24) O 1 0.00000 5.44562 + 105. RY (25) O 1 0.00000 6.61784 + 106. RY (26) O 1 0.00000 7.16504 + 107. RY ( 1) C 2 0.01446 1.22594 + 108. RY ( 2) C 2 0.00375 2.45841 + 109. RY ( 3) C 2 0.00112 1.83889 + 110. RY ( 4) C 2 0.00090 2.27307 + 111. RY ( 5) C 2 0.00047 2.50053 + 112. RY ( 6) C 2 0.00032 2.64446 + 113. RY ( 7) C 2 0.00021 3.28710 + 114. RY ( 8) C 2 0.00012 3.07426 + 115. RY ( 9) C 2 0.00009 2.98244 + 116. RY (10) C 2 0.00005 2.72556 + 117. RY (11) C 2 0.00003 2.10851 + 118. RY (12) C 2 0.00002 2.71010 + 119. RY (13) C 2 0.00002 2.41197 + 120. RY (14) C 2 0.00001 2.38754 + 121. RY (15) C 2 0.00000 1.43377 + 122. RY (16) C 2 0.00000 1.66763 + 123. RY (17) C 2 0.00000 3.02981 + 124. RY (18) C 2 0.00000 5.12717 + 125. RY (19) C 2 0.00000 11.93448 + 126. RY (20) C 2 0.00000 2.40926 + 127. RY (21) C 2 0.00000 3.35840 + 128. RY (22) C 2 0.00000 3.22507 + 129. RY (23) C 2 0.00000 4.65980 + 130. RY (24) C 2 0.00000 3.33683 + 131. RY (25) C 2 0.00000 5.86325 + 132. RY (26) C 2 0.00000 4.04401 + 133. RY ( 1) C 3 0.00407 1.10786 + 134. RY ( 2) C 3 0.00199 1.63514 + 135. RY ( 3) C 3 0.00141 1.26317 + 136. RY ( 4) C 3 0.00095 1.79373 + 137. RY ( 5) C 3 0.00060 1.77422 + 138. RY ( 6) C 3 0.00038 1.44405 + 139. RY ( 7) C 3 0.00019 2.14936 + 140. RY ( 8) C 3 0.00009 2.09231 + 141. RY ( 9) C 3 0.00007 2.16645 + 142. RY (10) C 3 0.00006 2.18814 + 143. RY (11) C 3 0.00002 3.34017 + 144. RY (12) C 3 0.00001 2.77485 + 145. RY (13) C 3 0.00001 3.31781 + 146. RY (14) C 3 0.00001 2.83203 + 147. RY (15) C 3 0.00000 3.08342 + 148. RY (16) C 3 0.00000 3.68278 + 149. RY (17) C 3 0.00000 2.71666 + 150. RY (18) C 3 0.00000 3.74183 + 151. RY (19) C 3 0.00000 4.02203 + 152. RY (20) C 3 0.00000 3.85900 + 153. RY (21) C 3 0.00000 9.62380 + 154. RY (22) C 3 0.00000 3.84912 + 155. RY (23) C 3 0.00000 5.98870 + 156. RY (24) C 3 0.00000 3.71316 + 157. RY (25) C 3 0.00000 5.36604 + 158. RY (26) C 3 0.00000 4.41969 + 159. RY ( 1) O 4 0.00375 0.86819 + 160. RY ( 2) O 4 0.00238 0.98769 + 161. RY ( 3) O 4 0.00037 1.80021 + 162. RY ( 4) O 4 0.00027 2.57165 + 163. RY ( 5) O 4 0.00013 4.39959 + 164. RY ( 6) O 4 0.00007 2.77514 + 165. RY ( 7) O 4 0.00005 2.71089 + 166. RY ( 8) O 4 0.00004 3.08873 + 167. RY ( 9) O 4 0.00003 3.82420 + 168. RY (10) O 4 0.00002 3.79466 + 169. RY (11) O 4 0.00001 4.97864 + 170. RY (12) O 4 0.00001 3.39140 + 171. RY (13) O 4 0.00001 4.60690 + 172. RY (14) O 4 0.00000 4.09615 + 173. RY (15) O 4 0.00000 15.60777 + 174. RY (16) O 4 0.00000 7.67116 + 175. RY (17) O 4 0.00000 6.82462 + 176. RY (18) O 4 0.00000 4.84404 + 177. RY (19) O 4 0.00000 10.47965 + 178. RY (20) O 4 0.00000 8.14043 + 179. RY (21) O 4 0.00000 10.10318 + 180. RY (22) O 4 0.00000 14.61876 + 181. RY (23) O 4 0.00000 6.38474 + 182. RY (24) O 4 0.00000 6.70465 + 183. RY (25) O 4 0.00000 5.76295 + 184. RY (26) O 4 0.00000 5.63452 + 185. RY ( 1) C 5 0.00477 1.55962 + 186. RY ( 2) C 5 0.00314 1.39106 + 187. RY ( 3) C 5 0.00197 1.79416 + 188. RY ( 4) C 5 0.00141 2.38436 + 189. RY ( 5) C 5 0.00117 1.38866 + 190. RY ( 6) C 5 0.00045 2.93826 + 191. RY ( 7) C 5 0.00035 2.27693 + 192. RY ( 8) C 5 0.00023 2.90152 + 193. RY ( 9) C 5 0.00022 2.46458 + 194. RY (10) C 5 0.00013 2.76409 + 195. RY (11) C 5 0.00007 3.09608 + 196. RY (12) C 5 0.00005 2.55457 + 197. RY (13) C 5 0.00004 2.24895 + 198. RY (14) C 5 0.00002 3.14600 + 199. RY (15) C 5 0.00001 2.75941 + 200. RY (16) C 5 0.00001 3.97451 + 201. RY (17) C 5 0.00001 2.74345 + 202. RY (18) C 5 0.00000 3.44826 + 203. RY (19) C 5 0.00000 4.09417 + 204. RY (20) C 5 0.00000 9.78435 + 205. RY (21) C 5 0.00000 4.24655 + 206. RY (22) C 5 0.00000 4.25593 + 207. RY (23) C 5 0.00000 7.90576 + 208. RY (24) C 5 0.00000 3.51090 + 209. RY (25) C 5 0.00000 3.69254 + 210. RY (26) C 5 0.00000 5.63785 + 211. RY ( 1) C 6 0.00372 1.66165 + 212. RY ( 2) C 6 0.00204 1.33563 + 213. RY ( 3) C 6 0.00117 0.60215 + 214. RY ( 4) C 6 0.00074 1.58859 + 215. RY ( 5) C 6 0.00035 2.93681 + 216. RY ( 6) C 6 0.00027 2.36524 + 217. RY ( 7) C 6 0.00021 2.36807 + 218. RY ( 8) C 6 0.00012 2.50820 + 219. RY ( 9) C 6 0.00007 2.89105 + 220. RY (10) C 6 0.00004 2.57555 + 221. RY (11) C 6 0.00002 2.59678 + 222. RY (12) C 6 0.00001 1.73260 + 223. RY (13) C 6 0.00001 2.66573 + 224. RY (14) C 6 0.00001 2.62497 + 225. RY (15) C 6 0.00000 2.49155 + 226. RY (16) C 6 0.00000 3.28726 + 227. RY (17) C 6 0.00000 6.24535 + 228. RY (18) C 6 0.00000 3.55364 + 229. RY (19) C 6 0.00000 9.16997 + 230. RY (20) C 6 0.00000 3.91033 + 231. RY (21) C 6 0.00000 3.25508 + 232. RY (22) C 6 0.00000 3.53005 + 233. RY (23) C 6 0.00000 5.11624 + 234. RY (24) C 6 0.00000 3.70027 + 235. RY (25) C 6 0.00000 3.71679 + 236. RY (26) C 6 0.00000 6.94932 + 237. RY ( 1) C 7 0.00452 1.48542 + 238. RY ( 2) C 7 0.00200 1.20201 + 239. RY ( 3) C 7 0.00130 0.75329 + 240. RY ( 4) C 7 0.00074 1.71750 + 241. RY ( 5) C 7 0.00039 2.37903 + 242. RY ( 6) C 7 0.00030 1.93665 + 243. RY ( 7) C 7 0.00015 2.55919 + 244. RY ( 8) C 7 0.00011 1.90599 + 245. RY ( 9) C 7 0.00006 2.88509 + 246. RY (10) C 7 0.00005 2.63131 + 247. RY (11) C 7 0.00001 3.16124 + 248. RY (12) C 7 0.00001 2.95209 + 249. RY (13) C 7 0.00001 2.93987 + 250. RY (14) C 7 0.00000 3.70177 + 251. RY (15) C 7 0.00000 3.11866 + 252. RY (16) C 7 0.00000 4.69669 + 253. RY (17) C 7 0.00000 6.61520 + 254. RY (18) C 7 0.00000 4.66116 + 255. RY (19) C 7 0.00000 4.02202 + 256. RY (20) C 7 0.00000 9.57625 + 257. RY (21) C 7 0.00000 3.42600 + 258. RY (22) C 7 0.00000 3.86982 + 259. RY (23) C 7 0.00000 3.27266 + 260. RY (24) C 7 0.00000 2.88792 + 261. RY (25) C 7 0.00000 3.29222 + 262. RY (26) C 7 0.00000 3.22564 + 263. RY ( 1) C 8 0.00515 1.42009 + 264. RY ( 2) C 8 0.00467 1.12829 + 265. RY ( 3) C 8 0.00270 1.00387 + 266. RY ( 4) C 8 0.00057 1.42088 + 267. RY ( 5) C 8 0.00056 1.47387 + 268. RY ( 6) C 8 0.00045 2.71875 + 269. RY ( 7) C 8 0.00026 2.74682 + 270. RY ( 8) C 8 0.00025 2.13132 + 271. RY ( 9) C 8 0.00019 2.86974 + 272. RY (10) C 8 0.00009 2.23433 + 273. RY (11) C 8 0.00003 2.86022 + 274. RY (12) C 8 0.00001 2.67393 + 275. RY (13) C 8 0.00001 2.50673 + 276. RY (14) C 8 0.00000 2.18177 + 277. RY (15) C 8 0.00000 2.16470 + 278. RY (16) C 8 0.00000 2.83094 + 279. RY (17) C 8 0.00000 4.84320 + 280. RY (18) C 8 0.00000 5.81671 + 281. RY (19) C 8 0.00000 3.28857 + 282. RY (20) C 8 0.00000 7.74094 + 283. RY (21) C 8 0.00000 3.21633 + 284. RY (22) C 8 0.00000 3.86442 + 285. RY (23) C 8 0.00000 4.21533 + 286. RY (24) C 8 0.00000 3.56187 + 287. RY (25) C 8 0.00000 3.75355 + 288. RY (26) C 8 0.00000 7.25200 + 289. RY ( 1)Br 9 0.00338 0.75466 + 290. RY ( 2)Br 9 0.00115 1.03262 + 291. RY ( 3)Br 9 0.00021 0.90793 + 292. RY ( 4)Br 9 0.00015 0.97258 + 293. RY ( 5)Br 9 0.00010 0.51500 + 294. RY ( 6)Br 9 0.00003 1.30008 + 295. RY ( 7)Br 9 0.00002 1.17997 + 296. RY ( 8)Br 9 0.00001 1.42662 + 297. RY ( 9)Br 9 0.00001 1.01030 + 298. RY (10)Br 9 0.00001 1.36672 + 299. RY (11)Br 9 0.00000 3.89543 + 300. RY (12)Br 9 0.00000 2.02778 + 301. RY (13)Br 9 0.00000 2.25184 + 302. RY (14)Br 9 0.00000 1.91546 + 303. RY (15)Br 9 0.00000 4.44943 + 304. RY (16)Br 9 0.00000 2.38874 + 305. RY (17)Br 9 0.00000 3.04624 + 306. RY (18)Br 9 0.00000 2.41667 + 307. RY (19)Br 9 0.00000 1.79652 + 308. RY (20)Br 9 0.00000 3.79297 + 309. RY (21)Br 9 0.00000 2.24839 + 310. RY (22)Br 9 0.00000 2.40467 + 311. RY (23)Br 9 0.00000 1.67075 + 312. RY (24)Br 9 0.00000 1.75626 + 313. RY (25)Br 9 0.00000 3.56162 + 314. RY (26)Br 9 0.00000 2.60242 + 315. RY (27)Br 9 0.00000 2.22681 + 316. RY (28)Br 9 0.00000 2.28657 + 317. RY (29)Br 9 0.00000 2.97176 + 318. RY (30)Br 9 0.00000 2.68237 + 319. RY ( 1) C 10 0.00481 1.46238 + 320. RY ( 2) C 10 0.00280 1.21687 + 321. RY ( 3) C 10 0.00129 0.75223 + 322. RY ( 4) C 10 0.00085 1.99898 + 323. RY ( 5) C 10 0.00038 2.61700 + 324. RY ( 6) C 10 0.00031 1.87171 + 325. RY ( 7) C 10 0.00021 2.54988 + 326. RY ( 8) C 10 0.00016 1.72599 + 327. RY ( 9) C 10 0.00010 1.77810 + 328. RY (10) C 10 0.00005 3.59884 + 329. RY (11) C 10 0.00003 3.17184 + 330. RY (12) C 10 0.00002 3.00734 + 331. RY (13) C 10 0.00001 2.01489 + 332. RY (14) C 10 0.00001 2.98439 + 333. RY (15) C 10 0.00001 2.69892 + 334. RY (16) C 10 0.00000 4.36838 + 335. RY (17) C 10 0.00000 3.32428 + 336. RY (18) C 10 0.00000 4.11973 + 337. RY (19) C 10 0.00000 3.73744 + 338. RY (20) C 10 0.00000 11.60078 + 339. RY (21) C 10 0.00000 3.31819 + 340. RY (22) C 10 0.00000 6.76532 + 341. RY (23) C 10 0.00000 3.87185 + 342. RY (24) C 10 0.00000 4.12075 + 343. RY (25) C 10 0.00000 3.06284 + 344. RY (26) C 10 0.00000 3.20068 + 345. RY ( 1) C 11 0.00373 1.80637 + 346. RY ( 2) C 11 0.00277 1.38987 + 347. RY ( 3) C 11 0.00180 0.93458 + 348. RY ( 4) C 11 0.00068 1.37080 + 349. RY ( 5) C 11 0.00044 2.94721 + 350. RY ( 6) C 11 0.00039 2.61273 + 351. RY ( 7) C 11 0.00028 3.56619 + 352. RY ( 8) C 11 0.00020 2.53512 + 353. RY ( 9) C 11 0.00016 2.43993 + 354. RY (10) C 11 0.00015 3.61531 + 355. RY (11) C 11 0.00013 2.66213 + 356. RY (12) C 11 0.00006 2.39880 + 357. RY (13) C 11 0.00005 3.35333 + 358. RY (14) C 11 0.00003 3.15626 + 359. RY (15) C 11 0.00002 3.27948 + 360. RY (16) C 11 0.00001 2.01404 + 361. RY (17) C 11 0.00001 2.96167 + 362. RY (18) C 11 0.00001 3.68737 + 363. RY (19) C 11 0.00000 3.74011 + 364. RY (20) C 11 0.00000 3.55720 + 365. RY (21) C 11 0.00000 3.02326 + 366. RY (22) C 11 0.00000 3.80204 + 367. RY (23) C 11 0.00000 3.91731 + 368. RY (24) C 11 0.00000 8.37338 + 369. RY (25) C 11 0.00000 5.96479 + 370. RY (26) C 11 0.00000 10.22618 + 371. RY ( 1) C 12 0.00295 1.15841 + 372. RY ( 2) C 12 0.00193 1.07239 + 373. RY ( 3) C 12 0.00114 1.47237 + 374. RY ( 4) C 12 0.00087 1.73359 + 375. RY ( 5) C 12 0.00034 1.91349 + 376. RY ( 6) C 12 0.00029 2.41026 + 377. RY ( 7) C 12 0.00015 1.57793 + 378. RY ( 8) C 12 0.00014 1.83646 + 379. RY ( 9) C 12 0.00010 1.82575 + 380. RY (10) C 12 0.00005 2.00313 + 381. RY (11) C 12 0.00004 2.38015 + 382. RY (12) C 12 0.00003 3.14046 + 383. RY (13) C 12 0.00002 3.57578 + 384. RY (14) C 12 0.00001 2.49662 + 385. RY (15) C 12 0.00001 4.00252 + 386. RY (16) C 12 0.00001 2.97814 + 387. RY (17) C 12 0.00001 3.75293 + 388. RY (18) C 12 0.00000 3.43723 + 389. RY (19) C 12 0.00000 3.37254 + 390. RY (20) C 12 0.00000 9.71238 + 391. RY (21) C 12 0.00000 3.72287 + 392. RY (22) C 12 0.00000 5.06831 + 393. RY (23) C 12 0.00000 8.12289 + 394. RY (24) C 12 0.00000 3.93328 + 395. RY (25) C 12 0.00000 3.20473 + 396. RY (26) C 12 0.00000 5.49351 + 397. RY ( 1) H 13 0.00047 0.83130 + 398. RY ( 2) H 13 0.00010 2.35000 + 399. RY ( 3) H 13 0.00005 2.30259 + 400. RY ( 4) H 13 0.00003 2.37951 + 401. RY ( 5) H 13 0.00001 2.41367 + 402. RY ( 1) H 14 0.00092 0.67981 + 403. RY ( 2) H 14 0.00011 2.33596 + 404. RY ( 3) H 14 0.00004 2.26663 + 405. RY ( 4) H 14 0.00003 2.48231 + 406. RY ( 5) H 14 0.00001 2.54687 + 407. RY ( 1) H 15 0.00044 0.73366 + 408. RY ( 2) H 15 0.00011 2.21392 + 409. RY ( 3) H 15 0.00010 1.96945 + 410. RY ( 4) H 15 0.00004 2.57474 + 411. RY ( 5) H 15 0.00001 3.03525 + 412. RY ( 1) H 16 0.00051 0.61953 + 413. RY ( 2) H 16 0.00011 2.19710 + 414. RY ( 3) H 16 0.00010 2.11988 + 415. RY ( 4) H 16 0.00007 2.53672 + 416. RY ( 5) H 16 0.00001 3.01546 + 417. RY ( 1) H 17 0.00076 0.68299 + 418. RY ( 2) H 17 0.00012 2.20443 + 419. RY ( 3) H 17 0.00010 2.14549 + 420. RY ( 4) H 17 0.00007 2.51071 + 421. RY ( 5) H 17 0.00001 3.03024 + 422. RY ( 1) H 18 0.00091 0.72786 + 423. RY ( 2) H 18 0.00007 2.49425 + 424. RY ( 3) H 18 0.00005 2.39577 + 425. RY ( 4) H 18 0.00002 2.32809 + 426. RY ( 5) H 18 0.00001 2.56706 + 427. RY ( 1) H 19 0.00079 0.82596 + 428. RY ( 2) H 19 0.00010 2.42703 + 429. RY ( 3) H 19 0.00007 2.24440 + 430. RY ( 4) H 19 0.00003 2.87694 + 431. RY ( 5) H 19 0.00001 2.13216 + ------------------------------- + Total Lewis 110.16657 ( 98.3630%) + Valence non-Lewis 1.70160 ( 1.5193%) + Rydberg non-Lewis 0.13183 ( 0.1177%) + ------------------------------- + Total unit 1 112.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 2 4 2 9 3 END + BOND D 1 2 S 2 3 S 2 12 S 3 4 S 3 13 S 3 14 S 4 5 S 5 6 D 5 11 D 6 7 S 6 15 + S 7 8 S 7 16 S 8 9 D 8 10 S 10 11 S 10 17 S 11 12 S 12 18 S 12 19 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.43615 9. CR ( 1)Br 9 + 2. 2.00000 -71.67722 10. CR ( 2)Br 9 + 3. 2.00000 -42.10206 12. CR ( 4)Br 9 + 4. 2.00000 -42.09618 14. CR ( 6)Br 9 + 5. 2.00000 -21.01414 13. CR ( 5)Br 9 + 6. 2.00000 -21.00772 15. CR ( 7)Br 9 + 7. 2.00000 -42.09563 16. CR ( 8)Br 9 + 8. 2.00000 -21.00710 17. CR ( 9)Br 9 + 9. 2.00000 -2.73672 20. CR (12)Br 9 + 10. 1.99999 -2.74430 19. CR (11)Br 9 + 11. 1.99999 -19.25783 1. CR ( 1) O 1 + 12. 1.99999 -2.73909 22. CR (14)Br 9 + 13. 1.99999 -19.29908 4. CR ( 1) O 4 + 14. 1.99999 -2.74511 18. CR (10)Br 9 + 15. 1.99999 -10.39560 2. CR ( 1) C 2 + 16. 1.99999 -10.36170 3. CR ( 1) C 3 + 17. 1.99999 -10.30679 6. CR ( 1) C 6 + 18. 1.99999 -10.31145 7. CR ( 1) C 7 + 19. 1.99999 -10.35270 8. CR ( 1) C 8 + 20. 1.99999 -2.74518 21. CR (13)Br 9 + 21. 1.99999 -10.31338 23. CR ( 1) C 10 + 22. 1.99999 -10.36305 5. CR ( 1) C 5 + 23. 1.99999 -14.52494 11. CR ( 3)Br 9 + 24. 1.99999 -10.32095 24. CR ( 1) C 11 + 25. 1.99999 -10.31793 25. CR ( 1) C 12 + 26. 1.99702 -1.03498 33. BD ( 1) O 1- C 2 + 27. 1.99193 -0.75846 30. LP ( 1)Br 9 + 28. 1.99008 -0.67876 35. BD ( 1) C 2- C 3 + 29. 1.98978 -0.48911 34. BD ( 2) O 1- C 2 + 30. 1.98952 -0.89266 40. BD ( 1) O 4- C 5 + 31. 1.98396 -0.84254 37. BD ( 1) C 3- O 4 + 32. 1.98395 -0.72323 47. BD ( 1) C 7- C 8 + 33. 1.98389 -0.64402 49. BD ( 1) C 8-Br 9 + 34. 1.98314 -0.67019 36. BD ( 1) C 2- C 12 + 35. 1.98270 -0.72377 50. BD ( 1) C 8- C 10 + 36. 1.97974 -0.71347 41. BD ( 1) C 5- C 6 + 37. 1.97938 -0.66456 26. LP ( 1) O 1 + 38. 1.97916 -0.58646 48. BD ( 1) C 7- H 16 + 39. 1.97881 -0.58820 53. BD ( 1) C 10- H 17 + 40. 1.97830 -0.71395 42. BD ( 1) C 5- C 11 + 41. 1.97809 -0.58679 46. BD ( 1) C 6- H 15 + 42. 1.97755 -0.58412 55. BD ( 1) C 12- H 18 + 43. 1.97394 -0.65826 54. BD ( 1) C 11- C 12 + 44. 1.97323 -0.70230 44. BD ( 1) C 6- C 7 + 45. 1.97282 -0.59848 38. BD ( 1) C 3- H 13 + 46. 1.97224 -0.37288 31. LP ( 2)Br 9 + 47. 1.97079 -0.70604 52. BD ( 1) C 10- C 11 + 48. 1.97019 -0.59735 39. BD ( 1) C 3- H 14 + 49. 1.95734 -0.59305 28. LP ( 1) O 4 + 50. 1.94636 -0.57728 56. BD ( 1) C 12- H 19 + 51. 1.94540 -0.37033 32. LP ( 3)Br 9 + 52. 1.87663 -0.42478 29. LP ( 2) O 4 + 53. 1.87080 -0.35938 27. LP ( 2) O 1 + 54. 1.69153 -0.34166 51. BD ( 2) C 8- C 10 + 55. 1.67914 -0.32771 45. BD ( 2) C 6- C 7 + 56. 1.63933 -0.33341 43. BD ( 2) C 5- C 11 + 57. 0.39258 0.04721 75. BD*( 2) C 8- C 10 + 58. 0.39243 0.05563 67. BD*( 2) C 5- C 11 + 59. 0.33509 0.06062 69. BD*( 2) C 6- C 7 + 60. 0.08418 0.38957 59. BD*( 1) C 2- C 3 + 61. 0.08133 0.07711 58. BD*( 2) O 1- C 2 + 62. 0.07119 0.40816 60. BD*( 1) C 2- C 12 + 63. 0.03704 0.59465 66. BD*( 1) C 5- C 11 + 64. 0.02865 0.16579 73. BD*( 1) C 8-Br 9 + 65. 0.02669 0.60054 71. BD*( 1) C 7- C 8 + 66. 0.02587 0.42765 64. BD*( 1) O 4- C 5 + 67. 0.02564 0.39357 63. BD*( 1) C 3- H 14 + 68. 0.02540 0.60136 74. BD*( 1) C 8- C 10 + 69. 0.02367 0.60486 65. BD*( 1) C 5- C 6 + 70. 0.01938 0.61917 76. BD*( 1) C 10- C 11 + 71. 0.01688 0.45028 78. BD*( 1) C 11- C 12 + 72. 0.01673 0.35140 61. BD*( 1) C 3- O 4 + 73. 0.01592 0.40248 80. BD*( 1) C 12- H 19 + 74. 0.01446 1.22594 107. RY ( 1) C 2 + 75. 0.01419 0.46467 77. BD*( 1) C 10- H 17 + 76. 0.01349 0.41364 62. BD*( 1) C 3- H 13 + 77. 0.01286 0.47291 72. BD*( 1) C 7- H 16 + 78. 0.01260 0.62242 68. BD*( 1) C 6- C 7 + 79. 0.01125 0.47408 70. BD*( 1) C 6- H 15 + 80. 0.00961 0.69032 57. BD*( 1) O 1- C 2 + 81. 0.00894 0.42982 79. BD*( 1) C 12- H 18 + 82. 0.00515 1.42009 263. RY ( 1) C 8 + 83. 0.00481 1.46238 319. RY ( 1) C 10 + 84. 0.00477 1.55962 185. RY ( 1) C 5 + 85. 0.00467 1.12829 264. RY ( 2) C 8 + 86. 0.00452 1.48542 237. RY ( 1) C 7 + 87. 0.00407 1.10786 133. RY ( 1) C 3 + 88. 0.00375 0.86819 159. RY ( 1) O 4 + 89. 0.00375 2.45841 108. RY ( 2) C 2 + 90. 0.00373 1.80637 345. RY ( 1) C 11 + 91. 0.00372 1.66165 211. RY ( 1) C 6 + 92. 0.00360 0.97880 81. RY ( 1) O 1 + 93. 0.00338 0.75466 289. RY ( 1)Br 9 + 94. 0.00314 1.39106 186. RY ( 2) C 5 + 95. 0.00295 1.15841 371. RY ( 1) C 12 + 96. 0.00280 1.21687 320. RY ( 2) C 10 + 97. 0.00277 1.38987 346. RY ( 2) C 11 + 98. 0.00270 1.00387 265. RY ( 3) C 8 + 99. 0.00238 0.98769 160. RY ( 2) O 4 + 100. 0.00204 1.33563 212. RY ( 2) C 6 + 101. 0.00200 1.20201 238. RY ( 2) C 7 + 102. 0.00199 1.63514 134. RY ( 2) C 3 + 103. 0.00197 1.79416 187. RY ( 3) C 5 + 104. 0.00193 1.07239 372. RY ( 2) C 12 + 105. 0.00180 0.93458 347. RY ( 3) C 11 + 106. 0.00141 1.26317 135. RY ( 3) C 3 + 107. 0.00141 2.38436 188. RY ( 4) C 5 + 108. 0.00130 0.75329 239. RY ( 3) C 7 + 109. 0.00129 0.75223 321. RY ( 3) C 10 + 110. 0.00117 0.60215 213. RY ( 3) C 6 + 111. 0.00117 1.38866 189. RY ( 5) C 5 + 112. 0.00115 1.03262 290. RY ( 2)Br 9 + 113. 0.00114 1.47237 373. RY ( 3) C 12 + 114. 0.00112 1.83889 109. RY ( 3) C 2 + 115. 0.00095 1.79373 136. RY ( 4) C 3 + 116. 0.00092 0.67981 402. RY ( 1) H 14 + 117. 0.00091 0.72786 422. RY ( 1) H 18 + 118. 0.00090 2.27307 110. RY ( 4) C 2 + 119. 0.00087 1.73359 374. RY ( 4) C 12 + 120. 0.00085 1.99898 322. RY ( 4) C 10 + 121. 0.00079 0.82596 427. RY ( 1) H 19 + 122. 0.00076 0.68299 417. RY ( 1) H 17 + 123. 0.00074 1.71750 240. RY ( 4) C 7 + 124. 0.00074 1.58859 214. RY ( 4) C 6 + 125. 0.00068 1.37080 348. RY ( 4) C 11 + 126. 0.00060 1.77422 137. RY ( 5) C 3 + 127. 0.00057 1.42088 266. RY ( 4) C 8 + 128. 0.00056 1.47387 267. RY ( 5) C 8 + 129. 0.00051 0.61953 412. RY ( 1) H 16 + 130. 0.00047 2.50053 111. RY ( 5) C 2 + 131. 0.00047 0.83130 397. RY ( 1) H 13 + 132. 0.00045 2.93826 190. RY ( 6) C 5 + 133. 0.00045 2.71875 268. RY ( 6) C 8 + 134. 0.00044 2.94721 349. RY ( 5) C 11 + 135. 0.00044 0.73366 407. RY ( 1) H 15 + 136. 0.00039 2.37903 241. RY ( 5) C 7 + 137. 0.00039 2.61273 350. RY ( 6) C 11 + 138. 0.00038 1.44405 138. RY ( 6) C 3 + 139. 0.00038 2.61700 323. RY ( 5) C 10 + 140. 0.00037 1.80021 161. RY ( 3) O 4 + 141. 0.00035 2.93681 215. RY ( 5) C 6 + 142. 0.00035 2.27693 191. RY ( 7) C 5 + 143. 0.00034 1.29781 82. RY ( 2) O 1 + 144. 0.00034 1.91349 375. RY ( 5) C 12 + 145. 0.00032 2.64446 112. RY ( 6) C 2 + 146. 0.00031 1.87171 324. RY ( 6) C 10 + 147. 0.00030 1.93665 242. RY ( 6) C 7 + 148. 0.00029 2.41026 376. RY ( 6) C 12 + 149. 0.00028 3.56619 351. RY ( 7) C 11 + 150. 0.00027 2.36524 216. RY ( 6) C 6 + 151. 0.00027 2.57165 162. RY ( 4) O 4 + 152. 0.00026 2.74682 269. RY ( 7) C 8 + 153. 0.00025 2.13132 270. RY ( 8) C 8 + 154. 0.00023 2.90152 192. RY ( 8) C 5 + 155. 0.00022 2.46458 193. RY ( 9) C 5 + 156. 0.00021 3.28710 113. RY ( 7) C 2 + 157. 0.00021 2.36807 217. RY ( 7) C 6 + 158. 0.00021 0.90793 291. RY ( 3)Br 9 + 159. 0.00021 2.54988 325. RY ( 7) C 10 + 160. 0.00020 2.53512 352. RY ( 8) C 11 + 161. 0.00019 2.14936 139. RY ( 7) C 3 + 162. 0.00019 2.86974 271. RY ( 9) C 8 + 163. 0.00016 2.43993 353. RY ( 9) C 11 + 164. 0.00016 1.72599 326. RY ( 8) C 10 + 165. 0.00015 0.88861 83. RY ( 3) O 1 + 166. 0.00015 2.55919 243. RY ( 7) C 7 + 167. 0.00015 3.61531 354. RY (10) C 11 + 168. 0.00015 1.57793 377. RY ( 7) C 12 + 169. 0.00015 0.97258 292. RY ( 4)Br 9 + 170. 0.00014 1.83646 378. RY ( 8) C 12 + 171. 0.00013 4.39959 163. RY ( 5) O 4 + 172. 0.00013 2.76409 194. RY (10) C 5 + 173. 0.00013 2.66213 355. RY (11) C 11 + 174. 0.00012 3.07426 114. RY ( 8) C 2 + 175. 0.00012 2.20443 418. RY ( 2) H 17 + 176. 0.00012 2.50820 218. RY ( 8) C 6 + 177. 0.00011 1.90599 244. RY ( 8) C 7 + 178. 0.00011 2.21392 408. RY ( 2) H 15 + 179. 0.00011 2.33596 403. RY ( 2) H 14 + 180. 0.00011 2.19710 413. RY ( 2) H 16 + 181. 0.00010 0.51500 293. RY ( 5)Br 9 + 182. 0.00010 1.96945 409. RY ( 3) H 15 + 183. 0.00010 2.14549 419. RY ( 3) H 17 + 184. 0.00010 2.35000 398. RY ( 2) H 13 + 185. 0.00010 1.77810 327. RY ( 9) C 10 + 186. 0.00010 1.82575 379. RY ( 9) C 12 + 187. 0.00010 2.11988 414. RY ( 3) H 16 + 188. 0.00010 2.42703 428. RY ( 2) H 19 + 189. 0.00009 2.09231 140. RY ( 8) C 3 + 190. 0.00009 2.98244 115. RY ( 9) C 2 + 191. 0.00009 2.23433 272. RY (10) C 8 + 192. 0.00008 2.05419 84. RY ( 4) O 1 + 193. 0.00007 2.77514 164. RY ( 6) O 4 + 194. 0.00007 2.49425 423. RY ( 2) H 18 + 195. 0.00007 2.51071 420. RY ( 4) H 17 + 196. 0.00007 2.16645 141. RY ( 9) C 3 + 197. 0.00007 2.89105 219. RY ( 9) C 6 + 198. 0.00007 2.53672 415. RY ( 4) H 16 + 199. 0.00007 2.24440 429. RY ( 3) H 19 + 200. 0.00007 3.09608 195. RY (11) C 5 + 201. 0.00006 2.39880 356. RY (12) C 11 + 202. 0.00006 2.18814 142. RY (10) C 3 + 203. 0.00006 2.88509 245. RY ( 9) C 7 + 204. 0.00005 2.55457 196. RY (12) C 5 + 205. 0.00005 2.00313 380. RY (10) C 12 + 206. 0.00005 2.39577 424. RY ( 3) H 18 + 207. 0.00005 2.71089 165. RY ( 7) O 4 + 208. 0.00005 3.35333 357. RY (13) C 11 + 209. 0.00005 2.30259 399. RY ( 3) H 13 + 210. 0.00005 2.72556 116. RY (10) C 2 + 211. 0.00005 2.63131 246. RY (10) C 7 + 212. 0.00005 3.59884 328. RY (10) C 10 + 213. 0.00004 2.38015 381. RY (11) C 12 + 214. 0.00004 3.08873 166. RY ( 8) O 4 + 215. 0.00004 2.85550 85. RY ( 5) O 1 + 216. 0.00004 2.57474 410. RY ( 4) H 15 + 217. 0.00004 2.26663 404. RY ( 3) H 14 + 218. 0.00004 2.57555 220. RY (10) C 6 + 219. 0.00004 2.24895 197. RY (13) C 5 + 220. 0.00003 1.30008 294. RY ( 6)Br 9 + 221. 0.00003 3.17184 329. RY (11) C 10 + 222. 0.00003 2.10851 117. RY (11) C 2 + 223. 0.00003 3.15626 358. RY (14) C 11 + 224. 0.00003 1.96537 86. RY ( 6) O 1 + 225. 0.00003 2.86022 273. RY (11) C 8 + 226. 0.00003 3.14046 382. RY (12) C 12 + 227. 0.00003 2.48231 405. RY ( 4) H 14 + 228. 0.00003 3.82420 167. RY ( 9) O 4 + 229. 0.00003 2.37951 400. RY ( 4) H 13 + 230. 0.00002 2.71010 118. RY (12) C 2 + 231. 0.00003 2.87694 430. RY ( 4) H 19 + 232. 0.00002 3.34017 143. RY (11) C 3 + 233. 0.00002 3.00734 330. RY (12) C 10 + 234. 0.00002 2.32809 425. RY ( 4) H 18 + 235. 0.00002 3.79466 168. RY (10) O 4 + 236. 0.00002 3.27948 359. RY (15) C 11 + 237. 0.00002 3.57578 383. RY (13) C 12 + 238. 0.00002 2.41197 119. RY (13) C 2 + 239. 0.00002 3.14600 198. RY (14) C 5 + 240. 0.00002 1.17997 295. RY ( 7)Br 9 + 241. 0.00001 3.22862 87. RY ( 7) O 1 + 242. 0.00002 2.59678 221. RY (11) C 6 + 243. 0.00001 2.77485 144. RY (12) C 3 + 244. 0.00001 4.97864 169. RY (11) O 4 + 245. 0.00001 2.75941 199. RY (15) C 5 + 246. 0.00001 2.01404 360. RY (16) C 11 + 247. 0.00001 3.31781 145. RY (13) C 3 + 248. 0.00001 1.73260 222. RY (12) C 6 + 249. 0.00001 2.49662 384. RY (14) C 12 + 250. 0.00001 2.41367 401. RY ( 5) H 13 + 251. 0.00001 2.54687 406. RY ( 5) H 14 + 252. 0.00001 2.01489 331. RY (13) C 10 + 253. 0.00001 4.00252 385. RY (15) C 12 + 254. 0.00001 2.38754 120. RY (14) C 2 + 255. 0.00001 3.39140 170. RY (12) O 4 + 256. 0.00001 3.97451 200. RY (16) C 5 + 257. 0.00001 3.16124 247. RY (11) C 7 + 258. 0.00001 2.56706 426. RY ( 5) H 18 + 259. 0.00001 2.66573 223. RY (13) C 6 + 260. 0.00001 2.67393 274. RY (12) C 8 + 261. 0.00001 1.42662 296. RY ( 8)Br 9 + 262. 0.00001 2.13216 431. RY ( 5) H 19 + 263. 0.00001 2.81090 88. RY ( 8) O 1 + 264. 0.00001 2.74345 201. RY (17) C 5 + 265. 0.00001 2.95209 248. RY (12) C 7 + 266. 0.00001 2.50673 275. RY (13) C 8 + 267. 0.00001 1.01030 297. RY ( 9)Br 9 + 268. 0.00001 2.98439 332. RY (14) C 10 + 269. 0.00000 2.08303 89. RY ( 9) O 1 + 270. 0.00000 1.43377 121. RY (15) C 2 + 271. 0.00001 2.83203 146. RY (14) C 3 + 272. 0.00001 4.60690 171. RY (13) O 4 + 273. 0.00000 2.73799 90. RY (10) O 1 + 274. 0.00000 1.66763 122. RY (16) C 2 + 275. 0.00000 3.02981 123. RY (17) C 2 + 276. 0.00000 3.44826 202. RY (18) C 5 + 277. 0.00001 2.62497 224. RY (14) C 6 + 278. 0.00001 2.93987 249. RY (13) C 7 + 279. 0.00001 1.36672 298. RY (10)Br 9 + 280. 0.00001 2.69892 333. RY (15) C 10 + 281. 0.00001 2.96167 361. RY (17) C 11 + 282. 0.00001 3.03024 421. RY ( 5) H 17 + 283. 0.00001 3.68737 362. RY (18) C 11 + 284. 0.00001 2.97814 386. RY (16) C 12 + 285. 0.00001 3.75293 387. RY (17) C 12 + 286. 0.00001 3.03525 411. RY ( 5) H 15 + 287. 0.00001 3.01546 416. RY ( 5) H 16 + 288. 0.00000 5.12717 124. RY (18) C 2 + 289. 0.00000 3.08342 147. RY (15) C 3 + 290. 0.00000 4.09615 172. RY (14) O 4 + 291. 0.00000 2.49155 225. RY (15) C 6 + 292. 0.00000 2.18177 276. RY (14) C 8 + 293. 0.00000 2.16470 277. RY (15) C 8 + 294. 0.00000 5.73019 91. RY (11) O 1 + 295. 0.00000 4.14846 92. RY (12) O 1 + 296. 0.00000 14.05407 93. RY (13) O 1 + 297. 0.00000 3.62299 94. RY (14) O 1 + 298. 0.00000 6.59830 95. RY (15) O 1 + 299. 0.00000 22.46090 96. RY (16) O 1 + 300. 0.00000 7.14176 97. RY (17) O 1 + 301. 0.00000 6.31987 98. RY (18) O 1 + 302. 0.00000 8.18448 99. RY (19) O 1 + 303. 0.00000 5.66742 100. RY (20) O 1 + 304. 0.00000 6.01246 101. RY (21) O 1 + 305. 0.00000 6.99241 102. RY (22) O 1 + 306. 0.00000 7.05677 103. RY (23) O 1 + 307. 0.00000 5.44562 104. RY (24) O 1 + 308. 0.00000 6.61784 105. RY (25) O 1 + 309. 0.00000 7.16504 106. RY (26) O 1 + 310. 0.00000 11.93448 125. RY (19) C 2 + 311. 0.00000 2.40926 126. RY (20) C 2 + 312. 0.00000 3.35840 127. RY (21) C 2 + 313. 0.00000 3.22507 128. RY (22) C 2 + 314. 0.00000 4.65980 129. RY (23) C 2 + 315. 0.00000 3.33683 130. RY (24) C 2 + 316. 0.00000 5.86325 131. RY (25) C 2 + 317. 0.00000 4.04401 132. RY (26) C 2 + 318. 0.00000 3.68278 148. RY (16) C 3 + 319. 0.00000 2.71666 149. RY (17) C 3 + 320. 0.00000 4.09417 203. RY (19) C 5 + 321. 0.00000 3.74183 150. RY (18) C 3 + 322. 0.00000 4.02203 151. RY (19) C 3 + 323. 0.00000 3.85900 152. RY (20) C 3 + 324. 0.00000 9.62380 153. RY (21) C 3 + 325. 0.00000 3.84912 154. RY (22) C 3 + 326. 0.00000 5.98870 155. RY (23) C 3 + 327. 0.00000 3.71316 156. RY (24) C 3 + 328. 0.00000 5.36604 157. RY (25) C 3 + 329. 0.00000 4.41969 158. RY (26) C 3 + 330. 0.00000 15.60777 173. RY (15) O 4 + 331. 0.00000 7.67116 174. RY (16) O 4 + 332. 0.00000 6.82462 175. RY (17) O 4 + 333. 0.00000 4.84404 176. RY (18) O 4 + 334. 0.00000 10.47965 177. RY (19) O 4 + 335. 0.00000 8.14043 178. RY (20) O 4 + 336. 0.00000 10.10318 179. RY (21) O 4 + 337. 0.00000 14.61876 180. RY (22) O 4 + 338. 0.00000 6.38474 181. RY (23) O 4 + 339. 0.00000 6.70465 182. RY (24) O 4 + 340. 0.00000 5.76295 183. RY (25) O 4 + 341. 0.00000 5.63452 184. RY (26) O 4 + 342. 0.00000 9.78435 204. RY (20) C 5 + 343. 0.00000 4.24655 205. RY (21) C 5 + 344. 0.00000 3.28726 226. RY (16) C 6 + 345. 0.00000 6.24535 227. RY (17) C 6 + 346. 0.00000 3.70177 250. RY (14) C 7 + 347. 0.00000 2.83094 278. RY (16) C 8 + 348. 0.00000 3.89543 299. RY (11)Br 9 + 349. 0.00000 4.36838 334. RY (16) C 10 + 350. 0.00000 4.25593 206. RY (22) C 5 + 351. 0.00000 7.90576 207. RY (23) C 5 + 352. 0.00000 3.51090 208. RY (24) C 5 + 353. 0.00000 3.69254 209. RY (25) C 5 + 354. 0.00000 5.63785 210. RY (26) C 5 + 355. 0.00000 3.55364 228. RY (18) C 6 + 356. 0.00000 9.16997 229. RY (19) C 6 + 357. 0.00000 3.91033 230. RY (20) C 6 + 358. 0.00000 3.25508 231. RY (21) C 6 + 359. 0.00000 3.53005 232. RY (22) C 6 + 360. 0.00000 5.11624 233. RY (23) C 6 + 361. 0.00000 3.70027 234. RY (24) C 6 + 362. 0.00000 3.71679 235. RY (25) C 6 + 363. 0.00000 6.94932 236. RY (26) C 6 + 364. 0.00000 3.11866 251. RY (15) C 7 + 365. 0.00000 4.69669 252. RY (16) C 7 + 366. 0.00000 6.61520 253. RY (17) C 7 + 367. 0.00000 4.66116 254. RY (18) C 7 + 368. 0.00000 4.02202 255. RY (19) C 7 + 369. 0.00000 9.57625 256. RY (20) C 7 + 370. 0.00000 3.42600 257. RY (21) C 7 + 371. 0.00000 3.86982 258. RY (22) C 7 + 372. 0.00000 4.84320 279. RY (17) C 8 + 373. 0.00000 2.02778 300. RY (12)Br 9 + 374. 0.00000 3.27266 259. RY (23) C 7 + 375. 0.00000 2.88792 260. RY (24) C 7 + 376. 0.00000 3.29222 261. RY (25) C 7 + 377. 0.00000 3.22564 262. RY (26) C 7 + 378. 0.00000 5.81671 280. RY (18) C 8 + 379. 0.00000 3.28857 281. RY (19) C 8 + 380. 0.00000 7.74094 282. RY (20) C 8 + 381. 0.00000 3.21633 283. RY (21) C 8 + 382. 0.00000 3.86442 284. RY (22) C 8 + 383. 0.00000 4.21533 285. RY (23) C 8 + 384. 0.00000 3.56187 286. RY (24) C 8 + 385. 0.00000 3.75355 287. RY (25) C 8 + 386. 0.00000 7.25200 288. RY (26) C 8 + 387. 0.00000 2.25184 301. RY (13)Br 9 + 388. 0.00000 1.91546 302. RY (14)Br 9 + 389. 0.00000 4.44943 303. RY (15)Br 9 + 390. 0.00000 2.38874 304. RY (16)Br 9 + 391. 0.00000 3.04624 305. RY (17)Br 9 + 392. 0.00000 2.41667 306. RY (18)Br 9 + 393. 0.00000 1.79652 307. RY (19)Br 9 + 394. 0.00000 3.79297 308. RY (20)Br 9 + 395. 0.00000 2.24839 309. RY (21)Br 9 + 396. 0.00000 2.40467 310. RY (22)Br 9 + 397. 0.00000 1.67075 311. RY (23)Br 9 + 398. 0.00000 1.75626 312. RY (24)Br 9 + 399. 0.00000 3.56162 313. RY (25)Br 9 + 400. 0.00000 2.60242 314. RY (26)Br 9 + 401. 0.00000 2.22681 315. RY (27)Br 9 + 402. 0.00000 2.28657 316. RY (28)Br 9 + 403. 0.00000 2.97176 317. RY (29)Br 9 + 404. 0.00000 2.68237 318. RY (30)Br 9 + 405. 0.00000 3.32428 335. RY (17) C 10 + 406. 0.00000 4.11973 336. RY (18) C 10 + 407. 0.00000 3.73744 337. RY (19) C 10 + 408. 0.00000 3.74011 363. RY (19) C 11 + 409. 0.00000 3.55720 364. RY (20) C 11 + 410. 0.00000 3.02326 365. RY (21) C 11 + 411. 0.00000 3.43723 388. RY (18) C 12 + 412. 0.00000 11.60078 338. RY (20) C 10 + 413. 0.00000 3.31819 339. RY (21) C 10 + 414. 0.00000 6.76532 340. RY (22) C 10 + 415. 0.00000 3.87185 341. RY (23) C 10 + 416. 0.00000 4.12075 342. RY (24) C 10 + 417. 0.00000 3.06284 343. RY (25) C 10 + 418. 0.00000 3.20068 344. RY (26) C 10 + 419. 0.00000 3.80204 366. RY (22) C 11 + 420. 0.00000 3.91731 367. RY (23) C 11 + 421. 0.00000 3.37254 389. RY (19) C 12 + 422. 0.00000 8.37338 368. RY (24) C 11 + 423. 0.00000 5.96479 369. RY (25) C 11 + 424. 0.00000 10.22618 370. RY (26) C 11 + 425. 0.00000 9.71238 390. RY (20) C 12 + 426. 0.00000 3.72287 391. RY (21) C 12 + 427. 0.00000 5.06831 392. RY (22) C 12 + 428. 0.00000 8.12289 393. RY (23) C 12 + 429. 0.00000 3.93328 394. RY (24) C 12 + 430. 0.00000 3.20473 395. RY (25) C 12 + 431. 0.00000 5.49351 396. RY (26) C 12 + + NBO analysis completed in 5.73 CPU seconds (6 wall seconds) + Maximum scratch memory used by NBO was 2237499 words (17.07 MB) + Maximum scratch memory used by G16NBO was 290039 words (2.21 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2191975.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2191975.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr47_wb97xd_popncreated by GaussianPrep + NAtoms= 19 NBasis= 431 NBsUse= 431 ICharg= 0 Multip= 1 NE= 112 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 431 LenBuf= 2048 NRI=1 N= 431 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 185761 LenBuf= 2048 NRI=1 N= 431 431 + Store file 10524 Len= 185761. + NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 2048 NRI=1 N= 19 + Recovered energy= -3071.84574776 dipole= 0.001568863320 0.496520613535 0.171679671492 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C9H7Br1O2\RPATON\23-Sep-2024\0\\# + pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr47_wb97xd_popnc + reated by GaussianPrep\\0,1\O,0,-4.175534,-1.581028,0.487284\C,0,-3.31 + 7935,-0.822637,0.126449\C,0,-3.437733,0.670273,0.387283\O,0,-2.490127, + 1.466638,-0.296746\C,0,-1.200551,1.033028,-0.194482\C,0,-0.18853,1.962 + 311,-0.021326\C,0,1.126695,1.536791,0.056234\C,0,1.410215,0.183084,-0. + 027332\Br,0,3.205651,-0.407056,0.10295\C,0,0.400452,-0.746576,-0.20724 + 7\C,0,-0.91619,-0.323723,-0.309332\C,0,-2.057913,-1.259155,-0.586299\H + ,0,-4.42541,1.006333,0.076188\H,0,-3.349032,0.820197,1.470481\H,0,-0.4 + 40022,3.011724,0.054228\H,0,1.923928,2.253991,0.193511\H,0,0.636002,-1 + .800343,-0.282868\H,0,-1.83598,-2.292657,-0.324631\H,0,-2.293051,-1.23 + 7529,-1.658147\\Version=ES64L-G16RevC.01\State=1-A\HF=-3071.8457478\RM + SD=7.321e-09\Dipole=-0.0015689,0.4965206,-0.1716797\Quadrupole=-5.4892 + 509,3.6038676,1.8853833,-4.1745312,1.7185884,2.8705868\PG=C01 [X(C9H7B + r1O2)]\\@ + The archive entry for this job was punched. + + + IN NATURE THERE ARE NEITHER REWARDS OR + PUNISHMENTS -- THERE ARE CONSEQUENCES. + + -- ROBERT GREEN INGERSOLL + Job cpu time: 0 days 0 hours 54 minutes 42.3 seconds. + Elapsed time: 0 days 0 hours 2 minutes 18.3 seconds. + File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 04:12:04 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr48_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr48_wb97xd_popn.log new file mode 100644 index 0000000..825f9de --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr48_wb97xd_popn.log @@ -0,0 +1,4867 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr48_wb97xd_popn.com + Output=arbr48_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2233681.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2233682. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr48_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr48_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Br 3.49167 -0.898 0.01581 + C 1.82058 -0.00378 -0.00687 + C 0.65647 -0.75265 -0.00314 + C -0.58144 -0.11594 -0.01265 + I -2.34963 -1.21368 -0.0025 + C -0.60746 1.26588 -0.02578 + C 0.56635 2.00891 -0.0352 + C 1.79407 1.38636 -0.02678 + C 0.18532 3.46265 -0.10747 + C -1.32532 3.38938 0.17068 + O -1.72198 2.02289 -0.04458 + H 0.70828 -1.83207 0.01219 + H 2.71415 1.95494 -0.03701 + H 0.70525 4.07993 0.62425 + H 0.39635 3.86734 -1.09989 + H -1.92394 4.01361 -0.48888 + H -1.5535 3.64309 1.20849 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.491666 -0.897999 0.015812 + 2 6 0 1.820584 -0.003777 -0.006872 + 3 6 0 0.656474 -0.752648 -0.003140 + 4 6 0 -0.581439 -0.115942 -0.012645 + 5 53 0 -2.349633 -1.213677 -0.002503 + 6 6 0 -0.607462 1.265880 -0.025780 + 7 6 0 0.566348 2.008910 -0.035198 + 8 6 0 1.794067 1.386361 -0.026782 + 9 6 0 0.185321 3.462654 -0.107470 + 10 6 0 -1.325316 3.389381 0.170676 + 11 8 0 -1.721975 2.022888 -0.044583 + 12 1 0 0.708275 -1.832073 0.012185 + 13 1 0 2.714148 1.954941 -0.037008 + 14 1 0 0.705249 4.079932 0.624251 + 15 1 0 0.396345 3.867341 -1.099894 + 16 1 0 -1.923943 4.013615 -0.488877 + 17 1 0 -1.553499 3.643093 1.208492 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Br 0.000000 + 2 C 1.895432 0.000000 + 3 C 2.838979 1.384187 0.000000 + 4 C 4.147603 2.404647 1.392090 0.000000 + 5 I 5.849851 4.342187 3.041254 2.081258 0.000000 + 6 C 4.635402 2.740035 2.381702 1.382129 3.030496 + 7 C 4.124343 2.371670 2.763214 2.415144 4.346157 + 8 C 2.846394 1.390533 2.422816 2.810719 4.891936 + 9 C 5.473793 3.834103 4.242834 3.661047 5.320252 + 10 C 6.450498 4.630522 4.595009 3.588070 4.718830 + 11 O 5.976394 4.081485 3.655453 2.424136 3.297132 + 12 H 2.935945 2.140154 1.080776 2.146878 3.119845 + 13 H 2.957464 2.153124 3.400913 3.892306 5.973542 + 14 H 5.737082 4.280066 4.873380 4.434700 6.143893 + 15 H 5.790879 4.267166 4.755506 4.243196 5.878895 + 16 H 7.328539 5.513007 5.441668 4.368335 5.267101 + 17 H 6.891857 5.114803 5.067008 4.070187 5.068388 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.389249 0.000000 + 8 C 2.404549 1.376565 0.000000 + 9 C 2.336877 1.504585 2.627845 0.000000 + 10 C 2.250148 2.350846 3.712362 1.537777 0.000000 + 11 O 1.347425 2.288385 3.573239 2.390535 1.439089 + 12 H 3.365994 3.843896 3.396878 5.321835 5.605729 + 13 H 3.392348 2.148479 1.081636 2.945018 4.291622 + 14 H 3.172482 2.177912 2.977363 1.089391 2.192210 + 15 H 2.988135 2.148545 3.043100 1.092341 2.192467 + 16 H 3.081822 3.228965 4.575980 2.213148 1.087673 + 17 H 2.840696 2.951452 4.221959 2.188106 1.092474 + 11 12 13 14 15 + 11 O 0.000000 + 12 H 4.557418 0.000000 + 13 H 4.436650 4.285723 0.000000 + 14 H 3.251182 5.943605 2.998087 0.000000 + 15 H 3.000495 5.815268 3.187352 1.764452 0.000000 + 16 H 2.049679 6.430529 5.094528 2.855889 2.403846 + 17 H 2.055151 6.043527 4.755411 2.373628 3.029988 + 16 17 + 16 H 0.000000 + 17 H 1.776394 0.000000 + Stoichiometry C8H6BrIO + Framework group C1[X(C8H6BrIO)] + Deg. of freedom 45 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 35 0 3.491666 -0.897998 0.015812 + 2 6 0 1.820584 -0.003777 -0.006872 + 3 6 0 0.656474 -0.752648 -0.003140 + 4 6 0 -0.581439 -0.115942 -0.012645 + 5 53 0 -2.349633 -1.213678 -0.002503 + 6 6 0 -0.607462 1.265880 -0.025780 + 7 6 0 0.566348 2.008910 -0.035198 + 8 6 0 1.794067 1.386361 -0.026782 + 9 6 0 0.185320 3.462654 -0.107470 + 10 6 0 -1.325317 3.389381 0.170676 + 11 8 0 -1.721975 2.022887 -0.044583 + 12 1 0 0.708275 -1.832073 0.012185 + 13 1 0 2.714148 1.954942 -0.037008 + 14 1 0 0.705248 4.079932 0.624251 + 15 1 0 0.396344 3.867341 -1.099894 + 16 1 0 -1.923944 4.013614 -0.488877 + 17 1 0 -1.553500 3.643092 1.208492 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.6653476 0.2737482 0.1945322 + Standard basis: def2TZVP (5D, 7F) + There are 474 symmetry adapted cartesian basis functions of A symmetry. + There are 413 symmetry adapted basis functions of A symmetry. + 413 basis functions, 730 primitive gaussians, 474 cartesian basis functions + 61 alpha electrons 61 beta electrons + nuclear repulsion energy 1003.0225642592 Hartrees. + NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 1003.0118708767 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 12090 NPrTT= 41358 LenC2= 11393 LenP2D= 28941. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + NBasis= 413 RedAO= T EigKep= 6.34D-06 NBF= 413 + NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 + Defaulting to unpruned grid for atomic number 53. + ExpMin= 7.49D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Defaulting to unpruned grid for atomic number 53. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Defaulting to unpruned grid for atomic number 53. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -3255.69100068 A.U. after 23 cycles + NFock= 23 Conv=0.94D-08 -V/T= 2.0618 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.13057 -62.67895 -56.47014 -56.46653 -56.46650 + Alpha occ. eigenvalues -- -19.29590 -10.36225 -10.35691 -10.35008 -10.34345 + Alpha occ. eigenvalues -- -10.31459 -10.31371 -10.31300 -10.31173 -8.82012 + Alpha occ. eigenvalues -- -6.96302 -6.64176 -6.63017 -6.63005 -4.98349 + Alpha occ. eigenvalues -- -4.97096 -4.97059 -2.74568 -2.74221 -2.74215 + Alpha occ. eigenvalues -- -2.73276 -2.73276 -2.01810 -2.01394 -2.01374 + Alpha occ. eigenvalues -- -2.00291 -2.00290 -1.19757 -0.99359 -0.92139 + Alpha occ. eigenvalues -- -0.91438 -0.85834 -0.83678 -0.79452 -0.74437 + Alpha occ. eigenvalues -- -0.70787 -0.69025 -0.61983 -0.61171 -0.59605 + Alpha occ. eigenvalues -- -0.55952 -0.52268 -0.51358 -0.50692 -0.50334 + Alpha occ. eigenvalues -- -0.49415 -0.46452 -0.44911 -0.44219 -0.42346 + Alpha occ. eigenvalues -- -0.39439 -0.37526 -0.37024 -0.34252 -0.32380 + Alpha occ. eigenvalues -- -0.29778 + Alpha virt. eigenvalues -- 0.02954 0.03347 0.05127 0.08073 0.10575 + Alpha virt. eigenvalues -- 0.13390 0.14439 0.14968 0.15417 0.16857 + Alpha virt. eigenvalues -- 0.18860 0.19904 0.20262 0.21100 0.22438 + Alpha virt. eigenvalues -- 0.22866 0.23042 0.24129 0.24542 0.24699 + Alpha virt. eigenvalues -- 0.25747 0.27372 0.27551 0.27942 0.28556 + Alpha virt. eigenvalues -- 0.29668 0.30319 0.31067 0.31623 0.33056 + Alpha virt. eigenvalues -- 0.33851 0.34450 0.34881 0.35076 0.35912 + Alpha virt. eigenvalues -- 0.36719 0.38222 0.38663 0.40098 0.41542 + Alpha virt. eigenvalues -- 0.42503 0.43376 0.43880 0.44832 0.45820 + Alpha virt. eigenvalues -- 0.47107 0.47564 0.48568 0.49152 0.49823 + Alpha virt. eigenvalues -- 0.50016 0.51253 0.51572 0.52310 0.52738 + Alpha virt. eigenvalues -- 0.54608 0.56044 0.56240 0.57359 0.60265 + Alpha virt. eigenvalues -- 0.60410 0.61350 0.62629 0.63647 0.64269 + Alpha virt. eigenvalues -- 0.64910 0.67657 0.68903 0.70581 0.72164 + Alpha virt. eigenvalues -- 0.72619 0.74600 0.75146 0.76027 0.78127 + Alpha virt. eigenvalues -- 0.78738 0.80106 0.80914 0.82070 0.83738 + Alpha virt. eigenvalues -- 0.85634 0.86415 0.87258 0.88308 0.89151 + Alpha virt. eigenvalues -- 0.91153 0.93288 0.94098 0.94282 0.95737 + Alpha virt. eigenvalues -- 0.96501 0.96896 0.98070 0.98836 0.99667 + Alpha virt. eigenvalues -- 1.01236 1.02563 1.04280 1.04916 1.07447 + Alpha virt. eigenvalues -- 1.08716 1.10183 1.10364 1.12763 1.15275 + Alpha virt. eigenvalues -- 1.16205 1.17952 1.19158 1.20998 1.22543 + Alpha virt. eigenvalues -- 1.24908 1.26021 1.27161 1.27735 1.29052 + Alpha virt. eigenvalues -- 1.30747 1.31966 1.33345 1.34717 1.35169 + Alpha virt. eigenvalues -- 1.36529 1.38129 1.41647 1.42192 1.43332 + Alpha virt. eigenvalues -- 1.44526 1.44908 1.46189 1.46700 1.49215 + Alpha virt. eigenvalues -- 1.49636 1.50807 1.52166 1.52521 1.53669 + Alpha virt. eigenvalues -- 1.55492 1.56411 1.57414 1.59826 1.60353 + Alpha virt. eigenvalues -- 1.61964 1.62121 1.63578 1.64006 1.65638 + Alpha virt. eigenvalues -- 1.66660 1.67396 1.68446 1.68765 1.71243 + Alpha virt. eigenvalues -- 1.72462 1.74051 1.76029 1.77441 1.79174 + Alpha virt. eigenvalues -- 1.79713 1.80562 1.82320 1.84667 1.85911 + Alpha virt. eigenvalues -- 1.87297 1.91361 1.92272 1.92580 1.95012 + Alpha virt. eigenvalues -- 1.96596 1.97456 2.00445 2.01291 2.02626 + Alpha virt. eigenvalues -- 2.04860 2.06452 2.07209 2.08759 2.12674 + Alpha virt. eigenvalues -- 2.15253 2.16307 2.19168 2.21492 2.22472 + Alpha virt. eigenvalues -- 2.24930 2.25312 2.29769 2.31012 2.34740 + Alpha virt. eigenvalues -- 2.37737 2.39833 2.41798 2.43752 2.44787 + Alpha virt. eigenvalues -- 2.47664 2.51115 2.51955 2.53865 2.57739 + Alpha virt. eigenvalues -- 2.59239 2.61179 2.62297 2.64457 2.67727 + Alpha virt. eigenvalues -- 2.69236 2.70872 2.73332 2.75281 2.75898 + Alpha virt. eigenvalues -- 2.77225 2.79067 2.81381 2.82898 2.84766 + Alpha virt. eigenvalues -- 2.87127 2.87266 2.88732 2.89578 2.92016 + Alpha virt. eigenvalues -- 2.92201 2.94365 2.97004 2.97578 3.00117 + Alpha virt. eigenvalues -- 3.01531 3.02959 3.04632 3.05013 3.07029 + Alpha virt. eigenvalues -- 3.09393 3.10173 3.11850 3.13557 3.14283 + Alpha virt. eigenvalues -- 3.15038 3.16297 3.16943 3.18756 3.20245 + Alpha virt. eigenvalues -- 3.21513 3.21874 3.23314 3.26610 3.27159 + Alpha virt. eigenvalues -- 3.28359 3.29068 3.29967 3.31348 3.33084 + Alpha virt. eigenvalues -- 3.33881 3.35059 3.36198 3.37424 3.38009 + Alpha virt. eigenvalues -- 3.40578 3.42331 3.43783 3.44079 3.46320 + Alpha virt. eigenvalues -- 3.47327 3.48775 3.49900 3.53337 3.54070 + Alpha virt. eigenvalues -- 3.55117 3.56406 3.56612 3.59281 3.61677 + Alpha virt. eigenvalues -- 3.62561 3.66531 3.66845 3.68056 3.70055 + Alpha virt. eigenvalues -- 3.72725 3.75778 3.77448 3.79154 3.80935 + Alpha virt. eigenvalues -- 3.84513 3.88788 3.91068 3.95485 3.98526 + Alpha virt. eigenvalues -- 4.01154 4.01555 4.03440 4.07380 4.09965 + Alpha virt. eigenvalues -- 4.10673 4.13783 4.16109 4.19119 4.23219 + Alpha virt. eigenvalues -- 4.25428 4.27429 4.28515 4.29360 4.30716 + Alpha virt. eigenvalues -- 4.34361 4.35904 4.37026 4.40429 4.43100 + Alpha virt. eigenvalues -- 4.44415 4.46072 4.51390 4.53705 4.55451 + Alpha virt. eigenvalues -- 4.57868 4.63356 4.64540 4.72237 4.74151 + Alpha virt. eigenvalues -- 4.76754 4.77012 4.83914 4.87408 4.90364 + Alpha virt. eigenvalues -- 4.97994 5.02090 5.10245 5.16242 5.20404 + Alpha virt. eigenvalues -- 5.26052 5.37126 5.47031 5.52628 5.53932 + Alpha virt. eigenvalues -- 5.58568 5.80010 5.84227 5.97560 6.07208 + Alpha virt. eigenvalues -- 6.37530 6.59838 6.77997 6.93206 6.95031 + Alpha virt. eigenvalues -- 7.26684 7.46318 7.86163 22.19120 22.53980 + Alpha virt. eigenvalues -- 22.65238 22.80686 22.85752 23.00704 23.07673 + Alpha virt. eigenvalues -- 23.65684 34.76679 34.87142 35.16416 42.99483 + Alpha virt. eigenvalues -- 44.29267 119.74410 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Br 34.848058 0.360187 -0.087089 0.024287 -0.000613 -0.005809 + 2 C 0.360187 4.929298 0.291800 0.105686 0.009563 -0.120444 + 3 C -0.087089 0.291800 5.419520 0.343210 -0.080448 -0.019771 + 4 C 0.024287 0.105686 0.343210 5.144290 0.372400 0.239800 + 5 I -0.000613 0.009563 -0.080448 0.372400 24.712675 -0.077957 + 6 C -0.005809 -0.120444 -0.019771 0.239800 -0.077957 5.140432 + 7 C 0.023398 0.092031 -0.148975 0.025048 0.004373 0.357063 + 8 C -0.085246 0.293900 0.085097 -0.123221 0.005151 0.056717 + 9 C -0.000504 0.009191 -0.003561 0.004886 -0.002694 -0.078595 + 10 C 0.000002 0.000985 -0.001299 0.008441 0.001831 -0.052634 + 11 O -0.000002 -0.000559 0.002202 -0.060381 0.006561 0.376619 + 12 H -0.005280 -0.061132 0.438681 -0.065209 -0.003600 0.022839 + 13 H -0.003874 -0.059551 0.019019 -0.006644 0.000091 0.014513 + 14 H -0.000007 -0.000392 0.000216 0.000095 0.000047 0.010044 + 15 H -0.000002 -0.000311 0.000024 0.001392 0.000068 -0.010016 + 16 H -0.000000 -0.000181 0.000281 -0.002455 -0.000083 0.002822 + 17 H 0.000001 0.000050 -0.000360 0.007573 -0.000037 0.008954 + 7 8 9 10 11 12 + 1 Br 0.023398 -0.085246 -0.000504 0.000002 -0.000002 -0.005280 + 2 C 0.092031 0.293900 0.009191 0.000985 -0.000559 -0.061132 + 3 C -0.148975 0.085097 -0.003561 -0.001299 0.002202 0.438681 + 4 C 0.025048 -0.123221 0.004886 0.008441 -0.060381 -0.065209 + 5 I 0.004373 0.005151 -0.002694 0.001831 0.006561 -0.003600 + 6 C 0.357063 0.056717 -0.078595 -0.052634 0.376619 0.022839 + 7 C 5.466341 0.164893 0.297369 -0.067182 -0.094657 -0.004779 + 8 C 0.164893 5.506173 -0.092896 -0.000606 0.006064 0.015941 + 9 C 0.297369 -0.092896 4.963049 0.401659 -0.043235 0.000131 + 10 C -0.067182 -0.000606 0.401659 4.654388 0.260625 0.000025 + 11 O -0.094657 0.006064 -0.043235 0.260625 7.913404 -0.000078 + 12 H -0.004779 0.015941 0.000131 0.000025 -0.000078 0.510846 + 13 H -0.053580 0.440520 -0.002916 -0.000292 -0.000049 0.000093 + 14 H -0.042140 -0.000413 0.417876 -0.031844 0.003529 -0.000002 + 15 H -0.026406 0.009069 0.375461 -0.019932 0.004711 -0.000004 + 16 H 0.010844 0.000451 -0.040272 0.422046 -0.032276 0.000001 + 17 H -0.006770 0.000074 -0.024024 0.397994 -0.045246 -0.000003 + 13 14 15 16 17 + 1 Br -0.003874 -0.000007 -0.000002 -0.000000 0.000001 + 2 C -0.059551 -0.000392 -0.000311 -0.000181 0.000050 + 3 C 0.019019 0.000216 0.000024 0.000281 -0.000360 + 4 C -0.006644 0.000095 0.001392 -0.002455 0.007573 + 5 I 0.000091 0.000047 0.000068 -0.000083 -0.000037 + 6 C 0.014513 0.010044 -0.010016 0.002822 0.008954 + 7 C -0.053580 -0.042140 -0.026406 0.010844 -0.006770 + 8 C 0.440520 -0.000413 0.009069 0.000451 0.000074 + 9 C -0.002916 0.417876 0.375461 -0.040272 -0.024024 + 10 C -0.000292 -0.031844 -0.019932 0.422046 0.397994 + 11 O -0.000049 0.003529 0.004711 -0.032276 -0.045246 + 12 H 0.000093 -0.000002 -0.000004 0.000001 -0.000003 + 13 H 0.514287 0.001031 0.000155 0.000025 -0.000057 + 14 H 0.001031 0.555760 -0.033082 0.004160 -0.012437 + 15 H 0.000155 -0.033082 0.589059 -0.012556 0.008062 + 16 H 0.000025 0.004160 -0.012556 0.575563 -0.042250 + 17 H -0.000057 -0.012437 0.008062 -0.042250 0.614807 + Mulliken charges: + 1 + 1 Br -0.067509 + 2 C 0.149881 + 3 C -0.258546 + 4 C -0.019196 + 5 I 0.052671 + 6 C 0.135423 + 7 C 0.003130 + 8 C -0.281669 + 9 C -0.180926 + 10 C 0.025793 + 11 O -0.297233 + 12 H 0.151531 + 13 H 0.137230 + 14 H 0.127559 + 15 H 0.114307 + 16 H 0.113880 + 17 H 0.093671 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 Br -0.067509 + 2 C 0.149881 + 3 C -0.107015 + 4 C -0.019196 + 5 I 0.052671 + 6 C 0.135423 + 7 C 0.003130 + 8 C -0.144439 + 9 C 0.060941 + 10 C 0.233345 + 11 O -0.297233 + Electronic spatial extent (au): = 3854.6030 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0028 Y= 3.4059 Z= 0.1168 Tot= 3.4079 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -100.8631 YY= -81.1879 ZZ= -98.3164 + XY= 1.7547 XZ= -0.3416 YZ= 0.3064 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.4073 YY= 12.2679 ZZ= -4.8606 + XY= 1.7547 XZ= -0.3416 YZ= 0.3064 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -26.8229 YYY= -27.4483 ZZZ= 0.4300 XYY= -12.3286 + XXY= -27.6774 XXZ= 0.5161 XZZ= -8.4546 YZZ= -22.0375 + YYZ= 1.0338 XYZ= -0.5705 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2760.1505 YYYY= -1613.5768 ZZZZ= -133.0490 XXXY= 65.2155 + XXXZ= 2.5662 YYYX= -0.5394 YYYZ= 1.4356 ZZZX= 0.8319 + ZZZY= -0.0913 XXYY= -717.8555 XXZZ= -503.6705 YYZZ= -314.4649 + XXYZ= -0.2566 YYXZ= 1.5652 ZZXY= 4.9632 + N-N= 1.003011870877D+03 E-N=-9.682715760098D+03 KE= 3.066079084084D+03 + StAtR1: DoIntr=F IAtCor=3 NETot= 122 Failed=F Sum= 2.80D+01 SumC= 0.00D+00 + There are a total of 416436 grid points. + ElSum from density= 121.9999738649 + ElSum from atomic densities= 149.9999149508 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 Br 0.000000 17.522666 17.522666 -0.056097 0.020693 -0.000858 + 2 C 0.000000 3.004029 3.004029 0.049895 -0.022851 0.000942 + 3 C 0.000000 3.024706 3.024706 -0.002587 -0.040710 0.000193 + 4 C 0.000000 3.012682 3.012682 -0.053187 -0.026624 -0.002746 + 5 I 0.000006 12.504800 12.504800 -0.014352 0.011878 -0.001437 + 6 C 0.000000 2.968063 2.968063 -0.091352 0.052789 -0.004386 + 7 C 0.000000 3.007455 3.007455 0.014338 0.072009 -0.005741 + 8 C 0.000000 3.022907 3.022907 0.038919 0.051241 -0.004018 + 9 C 0.000000 3.024173 3.024173 0.001321 0.018174 -0.000202 + 10 C 0.000000 2.980260 2.980260 -0.017175 -0.027438 -0.013717 + 11 O 0.000000 4.069443 4.069443 0.121748 0.061863 0.019447 + 12 H 0.000000 0.476058 0.476058 0.007879 -0.153089 0.002064 + 13 H 0.000000 0.474716 0.474716 0.124188 0.100715 -0.002398 + 14 H 0.000000 0.476323 0.476323 0.072403 0.090335 0.103190 + 15 H 0.000000 0.477594 0.477594 0.027089 0.058771 -0.138165 + 16 H 0.000000 0.475320 0.475320 -0.083051 0.094038 -0.092026 + 17 H 0.000000 0.478793 0.478793 -0.031059 0.041593 0.140114 + Tot 0.000007 60.999987 60.999987 0.108921 0.403389 0.000255 + + Dip from Atomic Chgs -0.109973 0.936626 0.045693 + Total Dipole -0.001052 1.340015 0.045948 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 Br -0.045333 0.000000 -0.056097 0.020693 -0.000858 -0.030369 + 2 C -0.008058 0.000000 0.049895 -0.022851 0.000942 -0.029290 + 3 C -0.049411 0.000000 -0.002587 -0.040710 0.000193 -0.102001 + 4 C -0.025364 0.000000 -0.053187 -0.026624 -0.002746 -0.051491 + 5 I -0.009599 0.000000 -0.014352 0.011878 -0.001437 0.021046 + 6 C 0.063875 0.000000 -0.091352 0.052789 -0.004386 0.085521 + 7 C -0.014910 0.000000 0.014338 0.072009 -0.005741 -0.023495 + 8 C -0.045814 0.000000 0.038919 0.051241 -0.004018 -0.096869 + 9 C -0.048346 0.000000 0.001321 0.018174 -0.000202 -0.148349 + 10 C 0.039480 0.000000 -0.017175 -0.027438 -0.013717 -0.041637 + 11 O -0.138885 0.000000 0.121748 0.061863 0.019447 -0.218603 + 12 H 0.047883 0.000000 0.007879 -0.153089 0.002064 0.106037 + 13 H 0.050567 0.000000 0.124188 0.100715 -0.002398 0.108145 + 14 H 0.047355 0.000000 0.072403 0.090335 0.103190 0.102905 + 15 H 0.044812 0.000000 0.027089 0.058771 -0.138165 0.100854 + 16 H 0.049360 0.000000 -0.083051 0.094038 -0.092026 0.112273 + 17 H 0.042414 0.000000 -0.031059 0.041593 0.140114 0.105350 + Tot 0.000026 0.000000 0.108921 0.403389 0.000255 0.000026 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 Br -0.045333 -0.030369 + 2 C -0.008058 -0.029290 + 3 C -0.001528 0.004036 + 4 C -0.025364 -0.051491 + 5 I -0.009599 0.021046 + 6 C 0.063875 0.085521 + 7 C -0.014910 -0.023495 + 8 C 0.004753 0.011277 + 9 C 0.043821 0.055410 + 10 C 0.131255 0.175985 + 11 O -0.138885 -0.218603 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.217955152350E-02 + EQQ+QD+DD= 0.217955152350E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 155 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 155 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 155 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 286 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 286 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 286 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 465 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 17 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 85491 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 85491 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 85491 length 85491 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 85491 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 170569 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 256473 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 413 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 170569 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 85491 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 85491 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 85491 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 85491 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2233682 + + Job title: arbr48_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 Br 1 s Cor( 1s) 2.00000 -468.48910 + 2 Br 1 s Cor( 2s) 2.00000 -71.62111 + 3 Br 1 s Cor( 3s) 1.99999 -14.51920 + 4 Br 1 s Val( 4s) 1.86034 -0.76856 + 5 Br 1 s Ryd( 5s) 0.00117 1.22229 + 6 Br 1 s Ryd( 6s) 0.00000 7.52553 + 7 Br 1 px Cor( 2p) 2.00000 -42.03020 + 8 Br 1 px Cor( 3p) 2.00000 -21.07827 + 9 Br 1 px Val( 4p) 1.33418 -0.27711 + 10 Br 1 px Ryd( 5p) 0.00198 0.60388 + 11 Br 1 px Ryd( 6p) 0.00002 1.66839 + 12 Br 1 py Cor( 2p) 2.00000 -42.02609 + 13 Br 1 py Cor( 3p) 2.00000 -21.07380 + 14 Br 1 py Val( 4p) 1.79058 -0.34347 + 15 Br 1 py Ryd( 5p) 0.00111 0.58792 + 16 Br 1 py Ryd( 6p) 0.00001 1.60500 + 17 Br 1 pz Cor( 2p) 2.00000 -42.02456 + 18 Br 1 pz Cor( 3p) 2.00000 -21.07211 + 19 Br 1 pz Val( 4p) 1.94719 -0.36753 + 20 Br 1 pz Ryd( 5p) 0.00136 0.54638 + 21 Br 1 pz Ryd( 6p) 0.00003 1.54185 + 22 Br 1 dxy Cor( 3d) 1.99999 -2.74229 + 23 Br 1 dxy Ryd( 5d) 0.00159 1.54639 + 24 Br 1 dxy Ryd( 4d) 0.00004 1.45909 + 25 Br 1 dxy Ryd( 6d) 0.00001 4.51763 + 26 Br 1 dxz Cor( 3d) 2.00000 -2.74013 + 27 Br 1 dxz Ryd( 4d) 0.00201 0.84063 + 28 Br 1 dxz Ryd( 5d) 0.00003 1.33574 + 29 Br 1 dxz Ryd( 6d) 0.00000 4.17349 + 30 Br 1 dyz Cor( 3d) 2.00000 -2.73485 + 31 Br 1 dyz Ryd( 4d) 0.00061 0.72188 + 32 Br 1 dyz Ryd( 5d) 0.00002 1.26267 + 33 Br 1 dyz Ryd( 6d) 0.00000 4.09901 + 34 Br 1 dx2y2 Cor( 3d) 1.99999 -2.74221 + 35 Br 1 dx2y2 Ryd( 4d) 0.00116 1.32487 + 36 Br 1 dx2y2 Ryd( 5d) 0.00003 1.50400 + 37 Br 1 dx2y2 Ryd( 6d) 0.00000 4.45427 + 38 Br 1 dz2 Cor( 3d) 1.99999 -2.73603 + 39 Br 1 dz2 Ryd( 4d) 0.00059 1.07593 + 40 Br 1 dz2 Ryd( 5d) 0.00003 1.34767 + 41 Br 1 dz2 Ryd( 6d) 0.00000 4.32425 + 42 Br 1 f(0) Ryd( 4f) 0.00008 1.79138 + 43 Br 1 f(c1) Ryd( 4f) 0.00006 2.00739 + 44 Br 1 f(s1) Ryd( 4f) 0.00003 1.77479 + 45 Br 1 f(c2) Ryd( 4f) 0.00004 1.79407 + 46 Br 1 f(s2) Ryd( 4f) 0.00008 1.86166 + 47 Br 1 f(c3) Ryd( 4f) 0.00011 2.26942 + 48 Br 1 f(s3) Ryd( 4f) 0.00013 2.18711 + + 49 C 2 s Cor( 1s) 1.99999 -10.34994 + 50 C 2 s Val( 2s) 0.97108 -0.19586 + 51 C 2 s Ryd( 3s) 0.00093 2.41416 + 52 C 2 s Ryd( 4s) 0.00035 3.17089 + 53 C 2 s Ryd( 5s) 0.00000 15.64903 + 54 C 2 px Val( 2p) 0.97086 -0.09856 + 55 C 2 px Ryd( 3p) 0.00485 1.37343 + 56 C 2 px Ryd( 4p) 0.00087 2.13675 + 57 C 2 py Val( 2p) 1.03017 -0.06128 + 58 C 2 py Ryd( 3p) 0.00477 1.27245 + 59 C 2 py Ryd( 4p) 0.00036 2.03851 + 60 C 2 pz Val( 2p) 1.10112 -0.16048 + 61 C 2 pz Ryd( 3p) 0.00136 0.93245 + 62 C 2 pz Ryd( 4p) 0.00049 1.17427 + 63 C 2 dxy Ryd( 3d) 0.00184 2.35258 + 64 C 2 dxy Ryd( 4d) 0.00038 4.10179 + 65 C 2 dxz Ryd( 3d) 0.00126 1.38500 + 66 C 2 dxz Ryd( 4d) 0.00020 3.26632 + 67 C 2 dyz Ryd( 3d) 0.00058 1.52973 + 68 C 2 dyz Ryd( 4d) 0.00016 3.33196 + 69 C 2 dx2y2 Ryd( 3d) 0.00165 2.27813 + 70 C 2 dx2y2 Ryd( 4d) 0.00035 4.07573 + 71 C 2 dz2 Ryd( 3d) 0.00205 2.13645 + 72 C 2 dz2 Ryd( 4d) 0.00010 3.64590 + 73 C 2 f(0) Ryd( 4f) 0.00070 3.21898 + 74 C 2 f(c1) Ryd( 4f) 0.00058 3.25169 + 75 C 2 f(s1) Ryd( 4f) 0.00049 3.41609 + 76 C 2 f(c2) Ryd( 4f) 0.00001 3.31370 + 77 C 2 f(s2) Ryd( 4f) 0.00003 3.26402 + 78 C 2 f(c3) Ryd( 4f) 0.00016 3.80207 + 79 C 2 f(s3) Ryd( 4f) 0.00077 3.85830 + + 80 C 3 s Cor( 1s) 1.99999 -10.31289 + 81 C 3 s Val( 2s) 0.97732 -0.14747 + 82 C 3 s Ryd( 3s) 0.00113 1.56509 + 83 C 3 s Ryd( 4s) 0.00012 3.06446 + 84 C 3 s Ryd( 5s) 0.00000 21.23668 + 85 C 3 px Val( 2p) 1.05650 -0.05533 + 86 C 3 px Ryd( 3p) 0.00446 0.95839 + 87 C 3 px Ryd( 4p) 0.00038 2.02278 + 88 C 3 py Val( 2p) 1.19900 -0.09814 + 89 C 3 py Ryd( 3p) 0.00536 1.19856 + 90 C 3 py Ryd( 4p) 0.00020 2.16403 + 91 C 3 pz Val( 2p) 0.98851 -0.12795 + 92 C 3 pz Ryd( 3p) 0.00121 0.66076 + 93 C 3 pz Ryd( 4p) 0.00016 1.37257 + 94 C 3 dxy Ryd( 3d) 0.00298 2.19102 + 95 C 3 dxy Ryd( 4d) 0.00005 3.78096 + 96 C 3 dxz Ryd( 3d) 0.00014 1.63508 + 97 C 3 dxz Ryd( 4d) 0.00022 3.08606 + 98 C 3 dyz Ryd( 3d) 0.00063 1.45686 + 99 C 3 dyz Ryd( 4d) 0.00007 2.90849 + 100 C 3 dx2y2 Ryd( 3d) 0.00084 2.28370 + 101 C 3 dx2y2 Ryd( 4d) 0.00050 3.87928 + 102 C 3 dz2 Ryd( 3d) 0.00139 1.94875 + 103 C 3 dz2 Ryd( 4d) 0.00002 3.48721 + 104 C 3 f(0) Ryd( 4f) 0.00054 3.20031 + 105 C 3 f(c1) Ryd( 4f) 0.00047 3.41439 + 106 C 3 f(s1) Ryd( 4f) 0.00059 3.35073 + 107 C 3 f(c2) Ryd( 4f) 0.00003 3.26470 + 108 C 3 f(s2) Ryd( 4f) 0.00001 3.28499 + 109 C 3 f(c3) Ryd( 4f) 0.00014 3.67078 + 110 C 3 f(s3) Ryd( 4f) 0.00073 3.97801 + + 111 C 4 s Cor( 1s) 1.99999 -10.34332 + 112 C 4 s Val( 2s) 0.98895 -0.19547 + 113 C 4 s Ryd( 3s) 0.00165 2.07621 + 114 C 4 s Ryd( 4s) 0.00043 3.01017 + 115 C 4 s Ryd( 5s) 0.00000 17.59331 + 116 C 4 px Val( 2p) 1.04543 -0.10529 + 117 C 4 px Ryd( 3p) 0.00476 1.51669 + 118 C 4 px Ryd( 4p) 0.00077 2.60950 + 119 C 4 py Val( 2p) 1.02705 -0.06821 + 120 C 4 py Ryd( 3p) 0.00458 1.28369 + 121 C 4 py Ryd( 4p) 0.00049 2.37743 + 122 C 4 pz Val( 2p) 1.11442 -0.16358 + 123 C 4 pz Ryd( 3p) 0.00156 0.95218 + 124 C 4 pz Ryd( 4p) 0.00044 1.21100 + 125 C 4 dxy Ryd( 3d) 0.00187 2.45179 + 126 C 4 dxy Ryd( 4d) 0.00034 4.08309 + 127 C 4 dxz Ryd( 3d) 0.00090 1.33631 + 128 C 4 dxz Ryd( 4d) 0.00022 3.33182 + 129 C 4 dyz Ryd( 3d) 0.00046 1.47928 + 130 C 4 dyz Ryd( 4d) 0.00017 3.42487 + 131 C 4 dx2y2 Ryd( 3d) 0.00174 2.40100 + 132 C 4 dx2y2 Ryd( 4d) 0.00033 4.21937 + 133 C 4 dz2 Ryd( 3d) 0.00247 2.09489 + 134 C 4 dz2 Ryd( 4d) 0.00013 3.77408 + 135 C 4 f(0) Ryd( 4f) 0.00068 3.24748 + 136 C 4 f(c1) Ryd( 4f) 0.00055 3.27806 + 137 C 4 f(s1) Ryd( 4f) 0.00043 3.44698 + 138 C 4 f(c2) Ryd( 4f) 0.00002 3.35839 + 139 C 4 f(s2) Ryd( 4f) 0.00003 3.26002 + 140 C 4 f(c3) Ryd( 4f) 0.00013 3.85331 + 141 C 4 f(s3) Ryd( 4f) 0.00065 3.88150 + + 142 I 5 s Cor( 4s) 2.00000 -6.96296 + 143 I 5 s Val( 5s) 1.87980 -0.70804 + 144 I 5 s Ryd( 6s) 0.00198 1.58534 + 145 I 5 s Ryd( 7s) 0.00000 25.49658 + 146 I 5 s Ryd( 8s) 0.00000 40.72741 + 147 I 5 s Ryd( 9s) 0.00000 97.26769 + 148 I 5 px Cor( 4p) 2.00000 -4.97962 + 149 I 5 px Val( 5p) 1.29093 -0.24426 + 150 I 5 px Ryd( 6p) 0.00257 0.56673 + 151 I 5 px Ryd( 7p) 0.00004 1.17717 + 152 I 5 px Ryd( 8p) 0.00000 34.28020 + 153 I 5 py Cor( 4p) 2.00000 -4.97442 + 154 I 5 py Val( 5p) 1.69351 -0.29886 + 155 I 5 py Ryd( 6p) 0.00129 0.52283 + 156 I 5 py Ryd( 7p) 0.00002 1.14234 + 157 I 5 py Ryd( 8p) 0.00000 34.58760 + 158 I 5 pz Cor( 4p) 2.00000 -4.97094 + 159 I 5 pz Val( 5p) 1.94878 -0.33553 + 160 I 5 pz Ryd( 6p) 0.00179 0.45564 + 161 I 5 pz Ryd( 7p) 0.00005 1.07251 + 162 I 5 pz Ryd( 8p) 0.00000 34.75248 + 163 I 5 dxy Cor( 4d) 1.99996 -2.01391 + 164 I 5 dxy Ryd( 6d) 0.00090 1.67685 + 165 I 5 dxy Ryd( 5d) 0.00004 1.64589 + 166 I 5 dxz Cor( 4d) 1.99999 -2.01063 + 167 I 5 dxz Ryd( 5d) 0.00142 0.72425 + 168 I 5 dxz Ryd( 6d) 0.00002 1.33504 + 169 I 5 dyz Cor( 4d) 1.99999 -2.00618 + 170 I 5 dyz Ryd( 5d) 0.00043 0.65250 + 171 I 5 dyz Ryd( 6d) 0.00003 1.25418 + 172 I 5 dx2y2 Cor( 4d) 1.99998 -2.01376 + 173 I 5 dx2y2 Ryd( 5d) 0.00051 1.25888 + 174 I 5 dx2y2 Ryd( 6d) 0.00006 1.62385 + 175 I 5 dz2 Cor( 4d) 1.99998 -2.00682 + 176 I 5 dz2 Ryd( 5d) 0.00037 1.21313 + 177 I 5 dz2 Ryd( 6d) 0.00004 1.42046 + 178 I 5 f(0) Ryd( 4f) 0.00019 1.10201 + 179 I 5 f(0) Ryd( 5f) 0.00000 3.16865 + 180 I 5 f(c1) Ryd( 4f) 0.00011 1.26752 + 181 I 5 f(c1) Ryd( 5f) 0.00001 3.32633 + 182 I 5 f(s1) Ryd( 4f) 0.00005 1.15090 + 183 I 5 f(s1) Ryd( 5f) 0.00000 3.21591 + 184 I 5 f(c2) Ryd( 4f) 0.00008 1.09452 + 185 I 5 f(c2) Ryd( 5f) 0.00000 3.15928 + 186 I 5 f(s2) Ryd( 4f) 0.00023 1.14836 + 187 I 5 f(s2) Ryd( 5f) 0.00001 3.20881 + 188 I 5 f(c3) Ryd( 4f) 0.00023 1.37536 + 189 I 5 f(c3) Ryd( 5f) 0.00001 3.40793 + 190 I 5 f(s3) Ryd( 4f) 0.00025 1.29767 + 191 I 5 f(s3) Ryd( 5f) 0.00001 3.37905 + + 192 C 6 s Cor( 1s) 1.99999 -10.36212 + 193 C 6 s Val( 2s) 0.85895 -0.09741 + 194 C 6 s Ryd( 3s) 0.00207 1.57780 + 195 C 6 s Ryd( 4s) 0.00036 1.81427 + 196 C 6 s Ryd( 5s) 0.00000 21.32161 + 197 C 6 px Val( 2p) 0.85924 -0.01916 + 198 C 6 px Ryd( 3p) 0.00646 1.17525 + 199 C 6 px Ryd( 4p) 0.00061 1.79841 + 200 C 6 py Val( 2p) 1.03450 -0.05508 + 201 C 6 py Ryd( 3p) 0.00304 1.26024 + 202 C 6 py Ryd( 4p) 0.00044 1.89166 + 203 C 6 pz Val( 2p) 0.96806 -0.13326 + 204 C 6 pz Ryd( 3p) 0.00138 0.72425 + 205 C 6 pz Ryd( 4p) 0.00016 1.34364 + 206 C 6 dxy Ryd( 3d) 0.00092 3.22799 + 207 C 6 dxy Ryd( 4d) 0.00066 3.97587 + 208 C 6 dxz Ryd( 3d) 0.00176 2.05224 + 209 C 6 dxz Ryd( 4d) 0.00012 2.76570 + 210 C 6 dyz Ryd( 3d) 0.00100 2.08141 + 211 C 6 dyz Ryd( 4d) 0.00011 2.90023 + 212 C 6 dx2y2 Ryd( 3d) 0.00163 2.96144 + 213 C 6 dx2y2 Ryd( 4d) 0.00045 4.03227 + 214 C 6 dz2 Ryd( 3d) 0.00073 2.60405 + 215 C 6 dz2 Ryd( 4d) 0.00006 3.38213 + 216 C 6 f(0) Ryd( 4f) 0.00055 3.30835 + 217 C 6 f(c1) Ryd( 4f) 0.00030 3.41210 + 218 C 6 f(s1) Ryd( 4f) 0.00055 3.48161 + 219 C 6 f(c2) Ryd( 4f) 0.00004 3.30323 + 220 C 6 f(s2) Ryd( 4f) 0.00003 3.41985 + 221 C 6 f(c3) Ryd( 4f) 0.00013 3.93203 + 222 C 6 f(s3) Ryd( 4f) 0.00062 3.99285 + + 223 C 7 s Cor( 1s) 1.99999 -10.31353 + 224 C 7 s Val( 2s) 0.91311 -0.10932 + 225 C 7 s Ryd( 3s) 0.00141 1.19564 + 226 C 7 s Ryd( 4s) 0.00012 2.48754 + 227 C 7 s Ryd( 5s) 0.00000 19.34278 + 228 C 7 px Val( 2p) 1.07314 -0.03520 + 229 C 7 px Ryd( 3p) 0.00266 1.28578 + 230 C 7 px Ryd( 4p) 0.00037 2.06637 + 231 C 7 py Val( 2p) 1.01795 -0.04217 + 232 C 7 py Ryd( 3p) 0.00292 1.43724 + 233 C 7 py Ryd( 4p) 0.00017 1.94971 + 234 C 7 pz Val( 2p) 1.03841 -0.13100 + 235 C 7 pz Ryd( 3p) 0.00170 0.80872 + 236 C 7 pz Ryd( 4p) 0.00017 1.35076 + 237 C 7 dxy Ryd( 3d) 0.00130 3.42543 + 238 C 7 dxy Ryd( 4d) 0.00036 4.31534 + 239 C 7 dxz Ryd( 3d) 0.00030 1.88956 + 240 C 7 dxz Ryd( 4d) 0.00018 3.30535 + 241 C 7 dyz Ryd( 3d) 0.00056 1.77745 + 242 C 7 dyz Ryd( 4d) 0.00024 3.24671 + 243 C 7 dx2y2 Ryd( 3d) 0.00058 2.90124 + 244 C 7 dx2y2 Ryd( 4d) 0.00056 4.26296 + 245 C 7 dz2 Ryd( 3d) 0.00107 2.85715 + 246 C 7 dz2 Ryd( 4d) 0.00004 3.76936 + 247 C 7 f(0) Ryd( 4f) 0.00051 3.35092 + 248 C 7 f(c1) Ryd( 4f) 0.00048 3.53996 + 249 C 7 f(s1) Ryd( 4f) 0.00048 3.36530 + 250 C 7 f(c2) Ryd( 4f) 0.00005 3.38425 + 251 C 7 f(s2) Ryd( 4f) 0.00003 3.39985 + 252 C 7 f(c3) Ryd( 4f) 0.00022 3.92519 + 253 C 7 f(s3) Ryd( 4f) 0.00055 4.03484 + + 254 C 8 s Cor( 1s) 1.99999 -10.31167 + 255 C 8 s Val( 2s) 0.96653 -0.13331 + 256 C 8 s Ryd( 3s) 0.00110 1.59328 + 257 C 8 s Ryd( 4s) 0.00009 2.43967 + 258 C 8 s Ryd( 5s) 0.00000 20.98846 + 259 C 8 px Val( 2p) 1.14155 -0.06461 + 260 C 8 px Ryd( 3p) 0.00452 1.20597 + 261 C 8 px Ryd( 4p) 0.00026 2.00371 + 262 C 8 py Val( 2p) 1.09306 -0.06353 + 263 C 8 py Ryd( 3p) 0.00297 1.11100 + 264 C 8 py Ryd( 4p) 0.00017 1.90982 + 265 C 8 pz Val( 2p) 0.99437 -0.12882 + 266 C 8 pz Ryd( 3p) 0.00117 0.74605 + 267 C 8 pz Ryd( 4p) 0.00020 1.29958 + 268 C 8 dxy Ryd( 3d) 0.00119 2.50852 + 269 C 8 dxy Ryd( 4d) 0.00036 3.94060 + 270 C 8 dxz Ryd( 3d) 0.00048 1.67768 + 271 C 8 dxz Ryd( 4d) 0.00006 2.96624 + 272 C 8 dyz Ryd( 3d) 0.00023 1.69049 + 273 C 8 dyz Ryd( 4d) 0.00016 3.00329 + 274 C 8 dx2y2 Ryd( 3d) 0.00188 2.49915 + 275 C 8 dx2y2 Ryd( 4d) 0.00022 3.90060 + 276 C 8 dz2 Ryd( 3d) 0.00131 2.07907 + 277 C 8 dz2 Ryd( 4d) 0.00002 3.48786 + 278 C 8 f(0) Ryd( 4f) 0.00048 3.24792 + 279 C 8 f(c1) Ryd( 4f) 0.00048 3.45662 + 280 C 8 f(s1) Ryd( 4f) 0.00044 3.42835 + 281 C 8 f(c2) Ryd( 4f) 0.00001 3.33435 + 282 C 8 f(s2) Ryd( 4f) 0.00002 3.31714 + 283 C 8 f(c3) Ryd( 4f) 0.00012 3.78256 + 284 C 8 f(s3) Ryd( 4f) 0.00063 4.05711 + + 285 C 9 s Cor( 1s) 1.99999 -10.31441 + 286 C 9 s Val( 2s) 1.06503 -0.23318 + 287 C 9 s Ryd( 3s) 0.00065 1.38755 + 288 C 9 s Ryd( 4s) 0.00005 3.00722 + 289 C 9 s Ryd( 5s) 0.00000 20.25464 + 290 C 9 px Val( 2p) 1.05776 -0.11212 + 291 C 9 px Ryd( 3p) 0.00130 1.04730 + 292 C 9 px Ryd( 4p) 0.00008 1.38821 + 293 C 9 py Val( 2p) 1.09589 -0.11103 + 294 C 9 py Ryd( 3p) 0.00077 0.98138 + 295 C 9 py Ryd( 4p) 0.00028 1.42283 + 296 C 9 pz Val( 2p) 1.21629 -0.14562 + 297 C 9 pz Ryd( 3p) 0.00059 1.10677 + 298 C 9 pz Ryd( 4p) 0.00016 1.38842 + 299 C 9 dxy Ryd( 3d) 0.00052 1.89410 + 300 C 9 dxy Ryd( 4d) 0.00023 3.53147 + 301 C 9 dxz Ryd( 3d) 0.00057 1.67087 + 302 C 9 dxz Ryd( 4d) 0.00013 3.24870 + 303 C 9 dyz Ryd( 3d) 0.00077 1.73768 + 304 C 9 dyz Ryd( 4d) 0.00017 3.33429 + 305 C 9 dx2y2 Ryd( 3d) 0.00106 2.24346 + 306 C 9 dx2y2 Ryd( 4d) 0.00014 3.94199 + 307 C 9 dz2 Ryd( 3d) 0.00197 2.28370 + 308 C 9 dz2 Ryd( 4d) 0.00005 3.61701 + 309 C 9 f(0) Ryd( 4f) 0.00011 3.53887 + 310 C 9 f(c1) Ryd( 4f) 0.00011 3.50278 + 311 C 9 f(s1) Ryd( 4f) 0.00025 3.72425 + 312 C 9 f(c2) Ryd( 4f) 0.00003 3.48683 + 313 C 9 f(s2) Ryd( 4f) 0.00004 3.57040 + 314 C 9 f(c3) Ryd( 4f) 0.00025 3.76394 + 315 C 9 f(s3) Ryd( 4f) 0.00006 3.69851 + + 316 C 10 s Cor( 1s) 1.99999 -10.35679 + 317 C 10 s Val( 2s) 1.04803 -0.25183 + 318 C 10 s Ryd( 3s) 0.00127 1.49816 + 319 C 10 s Ryd( 4s) 0.00002 5.80049 + 320 C 10 s Ryd( 5s) 0.00000 17.46275 + 321 C 10 px Val( 2p) 1.02780 -0.10641 + 322 C 10 px Ryd( 3p) 0.00254 1.02510 + 323 C 10 px Ryd( 4p) 0.00025 1.27066 + 324 C 10 py Val( 2p) 0.79848 -0.07960 + 325 C 10 py Ryd( 3p) 0.00240 1.06333 + 326 C 10 py Ryd( 4p) 0.00015 1.16055 + 327 C 10 pz Val( 2p) 1.17908 -0.14470 + 328 C 10 pz Ryd( 3p) 0.00080 1.09728 + 329 C 10 pz Ryd( 4p) 0.00028 1.26481 + 330 C 10 dxy Ryd( 3d) 0.00078 2.00820 + 331 C 10 dxy Ryd( 4d) 0.00034 3.20777 + 332 C 10 dxz Ryd( 3d) 0.00060 1.89844 + 333 C 10 dxz Ryd( 4d) 0.00017 3.01972 + 334 C 10 dyz Ryd( 3d) 0.00162 1.88326 + 335 C 10 dyz Ryd( 4d) 0.00004 2.95831 + 336 C 10 dx2y2 Ryd( 3d) 0.00089 2.48367 + 337 C 10 dx2y2 Ryd( 4d) 0.00019 3.40113 + 338 C 10 dz2 Ryd( 3d) 0.00169 2.34179 + 339 C 10 dz2 Ryd( 4d) 0.00009 3.28234 + 340 C 10 f(0) Ryd( 4f) 0.00016 3.68806 + 341 C 10 f(c1) Ryd( 4f) 0.00010 3.53299 + 342 C 10 f(s1) Ryd( 4f) 0.00011 3.62389 + 343 C 10 f(c2) Ryd( 4f) 0.00002 3.47188 + 344 C 10 f(s2) Ryd( 4f) 0.00003 3.62825 + 345 C 10 f(c3) Ryd( 4f) 0.00016 3.77913 + 346 C 10 f(s3) Ryd( 4f) 0.00006 3.77220 + + 347 O 11 s Cor( 1s) 1.99999 -19.29579 + 348 O 11 s Val( 2s) 1.60257 -0.77883 + 349 O 11 s Ryd( 3s) 0.00028 1.71810 + 350 O 11 s Ryd( 4s) 0.00007 7.46654 + 351 O 11 s Ryd( 5s) 0.00000 39.62426 + 352 O 11 px Val( 2p) 1.64563 -0.37835 + 353 O 11 px Ryd( 3p) 0.00192 0.74144 + 354 O 11 px Ryd( 4p) 0.00033 3.66947 + 355 O 11 py Val( 2p) 1.34466 -0.30625 + 356 O 11 py Ryd( 3p) 0.00117 1.06455 + 357 O 11 py Ryd( 4p) 0.00007 3.73521 + 358 O 11 pz Val( 2p) 1.83129 -0.39744 + 359 O 11 pz Ryd( 3p) 0.00323 0.75130 + 360 O 11 pz Ryd( 4p) 0.00005 2.93372 + 361 O 11 dxy Ryd( 3d) 0.00464 2.40636 + 362 O 11 dxy Ryd( 4d) 0.00004 6.75489 + 363 O 11 dxz Ryd( 3d) 0.00311 1.97623 + 364 O 11 dxz Ryd( 4d) 0.00003 6.57110 + 365 O 11 dyz Ryd( 3d) 0.00035 2.03320 + 366 O 11 dyz Ryd( 4d) 0.00005 6.62991 + 367 O 11 dx2y2 Ryd( 3d) 0.00301 2.50225 + 368 O 11 dx2y2 Ryd( 4d) 0.00008 6.74902 + 369 O 11 dz2 Ryd( 3d) 0.00307 2.03982 + 370 O 11 dz2 Ryd( 4d) 0.00001 6.68367 + 371 O 11 f(0) Ryd( 4f) 0.00009 5.62782 + 372 O 11 f(c1) Ryd( 4f) 0.00005 5.60560 + 373 O 11 f(s1) Ryd( 4f) 0.00008 5.64483 + 374 O 11 f(c2) Ryd( 4f) 0.00001 5.64598 + 375 O 11 f(s2) Ryd( 4f) 0.00002 5.75300 + 376 O 11 f(c3) Ryd( 4f) 0.00003 6.31156 + 377 O 11 f(s3) Ryd( 4f) 0.00007 6.12235 + + 378 H 12 s Val( 1s) 0.75893 0.05908 + 379 H 12 s Ryd( 2s) 0.00083 0.60257 + 380 H 12 s Ryd( 3s) 0.00010 2.20949 + 381 H 12 px Ryd( 2p) 0.00011 2.53894 + 382 H 12 py Ryd( 2p) 0.00062 3.00930 + 383 H 12 pz Ryd( 2p) 0.00012 2.20059 + + 384 H 13 s Val( 1s) 0.76830 0.05355 + 385 H 13 s Ryd( 2s) 0.00065 0.66607 + 386 H 13 s Ryd( 3s) 0.00010 2.08053 + 387 H 13 px Ryd( 2p) 0.00050 2.91762 + 388 H 13 py Ryd( 2p) 0.00021 2.69635 + 389 H 13 pz Ryd( 2p) 0.00012 2.21761 + + 390 H 14 s Val( 1s) 0.77072 0.03289 + 391 H 14 s Ryd( 2s) 0.00031 0.93319 + 392 H 14 s Ryd( 3s) 0.00003 1.76467 + 393 H 14 px Ryd( 2p) 0.00028 2.56299 + 394 H 14 py Ryd( 2p) 0.00033 2.64375 + 395 H 14 pz Ryd( 2p) 0.00038 2.51588 + + 396 H 15 s Val( 1s) 0.77706 0.02973 + 397 H 15 s Ryd( 2s) 0.00069 0.77569 + 398 H 15 s Ryd( 3s) 0.00002 1.92783 + 399 H 15 px Ryd( 2p) 0.00012 2.43927 + 400 H 15 py Ryd( 2p) 0.00017 2.53563 + 401 H 15 pz Ryd( 2p) 0.00068 2.76523 + + 402 H 16 s Val( 1s) 0.80373 0.01659 + 403 H 16 s Ryd( 2s) 0.00033 0.75724 + 404 H 16 s Ryd( 3s) 0.00003 1.96334 + 405 H 16 px Ryd( 2p) 0.00042 2.56222 + 406 H 16 py Ryd( 2p) 0.00036 2.53413 + 407 H 16 pz Ryd( 2p) 0.00036 2.43521 + + 408 H 17 s Val( 1s) 0.81936 0.00842 + 409 H 17 s Ryd( 2s) 0.00075 0.66881 + 410 H 17 s Ryd( 3s) 0.00003 2.07897 + 411 H 17 px Ryd( 2p) 0.00016 2.37935 + 412 H 17 py Ryd( 2p) 0.00010 2.33208 + 413 H 17 pz Ryd( 2p) 0.00086 2.79934 + + [28 electrons found in the effective core potential] + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + Br 1 0.05544 27.99995 6.93229 0.01233 34.94456 + C 2 -0.09852 1.99999 4.07323 0.02531 6.09852 + C 3 -0.24369 1.99999 4.22133 0.02237 6.24369 + C 4 -0.20162 1.99999 4.17584 0.02580 6.20162 + I 5 0.17435 45.99988 6.81302 0.01275 52.82565 + C 6 0.25507 1.99999 3.72074 0.02420 5.74493 + C 7 -0.05964 1.99999 4.04261 0.01705 6.05964 + C 8 -0.21409 1.99999 4.19552 0.01858 6.21409 + C 9 -0.44529 1.99999 4.43497 0.01033 6.44529 + C 10 -0.06812 1.99999 4.05339 0.01474 6.06812 + O 11 -0.44601 1.99999 6.42415 0.02187 8.44601 + H 12 0.23929 0.00000 0.75893 0.00178 0.76071 + H 13 0.23012 0.00000 0.76830 0.00158 0.76988 + H 14 0.22795 0.00000 0.77072 0.00133 0.77205 + H 15 0.22126 0.00000 0.77706 0.00169 0.77874 + H 16 0.19476 0.00000 0.80373 0.00151 0.80524 + H 17 0.17874 0.00000 0.81936 0.00190 0.82126 + ==================================================================== + * Total * 0.00000 91.99972 57.78517 0.21511 150.00000 + + Natural Population + --------------------------------------------------------- + Effective Core 28.00000 + Core 63.99972 ( 99.9996% of 64) + Valence 57.78517 ( 99.6296% of 58) + Natural Minimal Basis 149.78489 ( 99.8566% of 150) + Natural Rydberg Basis 0.21511 ( 0.1434% of 150) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + Br 1 [core]4s( 1.86)4p( 5.07) + C 2 [core]2s( 0.97)2p( 3.10)3p( 0.01)3d( 0.01) + C 3 [core]2s( 0.98)2p( 3.24)3p( 0.01)3d( 0.01) + C 4 [core]2s( 0.99)2p( 3.19)3p( 0.01)3d( 0.01) + I 5 [core]5s( 1.88)5p( 4.93)6p( 0.01) + C 6 [core]2s( 0.86)2p( 2.86)3p( 0.01)3d( 0.01) + C 7 [core]2s( 0.91)2p( 3.13)3p( 0.01) + C 8 [core]2s( 0.97)2p( 3.23)3p( 0.01)3d( 0.01) + C 9 [core]2s( 1.07)2p( 3.37) + C 10 [core]2s( 1.05)2p( 3.01)3p( 0.01)3d( 0.01) + O 11 [core]2s( 1.60)2p( 4.82)3p( 0.01)3d( 0.01) + H 12 1s( 0.76) + H 13 1s( 0.77) + H 14 1s( 0.77) + H 15 1s( 0.78) + H 16 1s( 0.80) + H 17 1s( 0.82) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0391 0.0438 0.0157 0.0033 0.0119 0.0151 0.0408 0.0014 + 2. C 1.0391 0.0000 1.4192 0.0146 0.0165 0.0857 0.0127 1.3842 0.0089 + 3. C 0.0438 1.4192 0.0000 1.3962 0.0379 0.0123 0.1045 0.0103 0.0018 + 4. C 0.0157 0.0146 1.3962 0.0000 1.0152 1.3619 0.0138 0.0971 0.0083 + 5. I 0.0033 0.0165 0.0379 1.0152 0.0000 0.0387 0.0207 0.0138 0.0017 + 6. C 0.0119 0.0857 0.0123 1.3619 0.0387 0.0000 1.3125 0.0096 0.0070 + 7. C 0.0151 0.0127 0.1045 0.0138 0.0207 1.3125 0.0000 1.4379 1.0158 + 8. C 0.0408 1.3842 0.0103 0.0971 0.0138 0.0096 1.4379 0.0000 0.0085 + 9. C 0.0014 0.0089 0.0018 0.0083 0.0017 0.0070 1.0158 0.0085 0.0000 + 10. C 0.0005 0.0005 0.0006 0.0117 0.0011 0.0089 0.0064 0.0068 1.0062 + 11. O 0.0027 0.0214 0.0071 0.0545 0.0085 1.0401 0.0535 0.0092 0.0176 + 12. H 0.0045 0.0029 0.9082 0.0035 0.0047 0.0087 0.0011 0.0096 0.0003 + 13. H 0.0040 0.0027 0.0093 0.0008 0.0010 0.0097 0.0032 0.9139 0.0024 + 14. H 0.0000 0.0003 0.0028 0.0002 0.0005 0.0091 0.0017 0.0051 0.9187 + 15. H 0.0000 0.0004 0.0049 0.0005 0.0003 0.0092 0.0019 0.0097 0.9120 + 16. H 0.0000 0.0002 0.0003 0.0004 0.0000 0.0063 0.0040 0.0000 0.0008 + 17. H 0.0001 0.0006 0.0001 0.0014 0.0001 0.0027 0.0006 0.0001 0.0013 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0005 0.0027 0.0045 0.0040 0.0000 0.0000 0.0000 0.0001 + 2. C 0.0005 0.0214 0.0029 0.0027 0.0003 0.0004 0.0002 0.0006 + 3. C 0.0006 0.0071 0.9082 0.0093 0.0028 0.0049 0.0003 0.0001 + 4. C 0.0117 0.0545 0.0035 0.0008 0.0002 0.0005 0.0004 0.0014 + 5. I 0.0011 0.0085 0.0047 0.0010 0.0005 0.0003 0.0000 0.0001 + 6. C 0.0089 1.0401 0.0087 0.0097 0.0091 0.0092 0.0063 0.0027 + 7. C 0.0064 0.0535 0.0011 0.0032 0.0017 0.0019 0.0040 0.0006 + 8. C 0.0068 0.0092 0.0096 0.9139 0.0051 0.0097 0.0000 0.0001 + 9. C 1.0062 0.0176 0.0003 0.0024 0.9187 0.9120 0.0008 0.0013 + 10. C 0.0000 0.9155 0.0004 0.0002 0.0019 0.0015 0.9351 0.9324 + 11. O 0.9155 0.0000 0.0003 0.0007 0.0044 0.0010 0.0112 0.0196 + 12. H 0.0004 0.0003 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 + 13. H 0.0002 0.0007 0.0003 0.0000 0.0001 0.0001 0.0000 0.0000 + 14. H 0.0019 0.0044 0.0000 0.0001 0.0000 0.0002 0.0008 0.0031 + 15. H 0.0015 0.0010 0.0000 0.0001 0.0002 0.0000 0.0035 0.0075 + 16. H 0.9351 0.0112 0.0000 0.0000 0.0008 0.0035 0.0000 0.0002 + 17. H 0.9324 0.0196 0.0000 0.0000 0.0031 0.0075 0.0002 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. Br 1.1829 + 2. C 4.0099 + 3. C 3.9593 + 4. C 3.9956 + 5. I 1.1639 + 6. C 3.9342 + 7. C 4.0053 + 8. C 3.9567 + 9. C 3.9127 + 10. C 3.8299 + 11. O 2.1674 + 12. H 0.9445 + 13. H 0.9485 + 14. H 0.9489 + 15. H 0.9525 + 16. H 0.9630 + 17. H 0.9696 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0000 1.0194 0.2092 0.1251 0.0578 0.1090 0.1227 0.2020 0.0372 + 2. C 1.0194 0.0000 1.1913 0.1208 0.1283 0.2928 0.1126 1.1765 0.0944 + 3. C 0.2092 1.1913 0.0000 1.1816 0.1947 0.1109 0.3232 0.1015 0.0423 + 4. C 0.1251 0.1208 1.1816 0.0000 1.0076 1.1670 0.1175 0.3116 0.0909 + 5. I 0.0578 0.1283 0.1947 1.0076 0.0000 0.1967 0.1440 0.1174 0.0412 + 6. C 0.1090 0.2928 0.1109 1.1670 0.1967 0.0000 1.1456 0.0981 0.0836 + 7. C 0.1227 0.1126 0.3232 0.1175 0.1440 1.1456 0.0000 1.1991 1.0079 + 8. C 0.2020 1.1765 0.1015 0.3116 0.1174 0.0981 1.1991 0.0000 0.0921 + 9. C 0.0372 0.0944 0.0423 0.0909 0.0412 0.0836 1.0079 0.0921 0.0000 + 10. C 0.0234 0.0225 0.0247 0.1083 0.0335 0.0942 0.0798 0.0825 1.0031 + 11. O 0.0516 0.1464 0.0845 0.2335 0.0919 1.0199 0.2313 0.0958 0.1328 + 12. H 0.0670 0.0538 0.9530 0.0588 0.0688 0.0934 0.0325 0.0980 0.0185 + 13. H 0.0633 0.0523 0.0966 0.0285 0.0310 0.0983 0.0568 0.9560 0.0493 + 14. H 0.0054 0.0165 0.0531 0.0138 0.0226 0.0951 0.0407 0.0717 0.9585 + 15. H 0.0062 0.0194 0.0697 0.0216 0.0160 0.0959 0.0436 0.0986 0.9550 + 16. H 0.0069 0.0156 0.0176 0.0197 0.0066 0.0795 0.0633 0.0067 0.0279 + 17. H 0.0080 0.0235 0.0079 0.0375 0.0074 0.0516 0.0254 0.0117 0.0366 + + Atom 10 11 12 13 14 15 16 17 + ---- ------ ------ ------ ------ ------ ------ ------ ------ + 1. Br 0.0234 0.0516 0.0670 0.0633 0.0054 0.0062 0.0069 0.0080 + 2. C 0.0225 0.1464 0.0538 0.0523 0.0165 0.0194 0.0156 0.0235 + 3. C 0.0247 0.0845 0.9530 0.0966 0.0531 0.0697 0.0176 0.0079 + 4. C 0.1083 0.2335 0.0588 0.0285 0.0138 0.0216 0.0197 0.0375 + 5. I 0.0335 0.0919 0.0688 0.0310 0.0226 0.0160 0.0066 0.0074 + 6. C 0.0942 1.0199 0.0934 0.0983 0.0951 0.0959 0.0795 0.0516 + 7. C 0.0798 0.2313 0.0325 0.0568 0.0407 0.0436 0.0633 0.0254 + 8. C 0.0825 0.0958 0.0980 0.9560 0.0717 0.0986 0.0067 0.0117 + 9. C 1.0031 0.1328 0.0185 0.0493 0.9585 0.9550 0.0279 0.0366 + 10. C 0.0000 0.9568 0.0203 0.0156 0.0436 0.0389 0.9670 0.9656 + 11. O 0.9568 0.0000 0.0163 0.0274 0.0666 0.0317 0.1056 0.1401 + 12. H 0.0203 0.0163 0.0000 0.0166 0.0040 0.0032 0.0036 0.0007 + 13. H 0.0156 0.0274 0.0166 0.0000 0.0102 0.0082 0.0049 0.0012 + 14. H 0.0436 0.0666 0.0040 0.0102 0.0000 0.0123 0.0287 0.0557 + 15. H 0.0389 0.0317 0.0032 0.0082 0.0123 0.0000 0.0590 0.0863 + 16. H 0.9670 0.1056 0.0036 0.0049 0.0287 0.0590 0.0000 0.0129 + 17. H 0.9656 0.1401 0.0007 0.0012 0.0557 0.0863 0.0129 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 146.66515 3.33485 32 19 0 10 3 3 + 2 2 1.87 146.66515 3.33485 32 19 0 10 3 3 + 3 2 1.84 146.54077 3.45923 32 18 0 11 3 3 + 4 2 1.70 147.14602 2.85398 32 19 0 10 2 3 + 5 2 1.69 147.79915 2.20085 32 20 0 9 1 3 + 6 2 1.67 147.79915 2.20085 32 20 0 9 1 3 + 7 2 1.66 148.34886 1.65114 32 21 0 8 0 3 + 8 2 1.60 148.34886 1.65114 32 21 0 8 0 3 + 9 2 1.66 148.34886 1.65114 32 21 0 8 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Effective core 28.00000 + Core 63.99972 (100.000% of 64) + Valence Lewis 56.34914 ( 97.154% of 58) + ================== ============================= + Total Lewis 148.34886 ( 98.899% of 150) + ----------------------------------------------------- + Valence non-Lewis 1.53859 ( 1.026% of 150) + Rydberg non-Lewis 0.11255 ( 0.075% of 150) + ================== ============================= + Total non-Lewis 1.65114 ( 1.101% of 150) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 1 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 1 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 1 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 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 + 0.0000 0.0000 0.0000 + 7. (2.00000) CR ( 7)Br 1 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 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 0.0000 0.0000 + 8. (2.00000) CR ( 8)Br 1 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 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 + 9. (2.00000) CR ( 9)Br 1 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 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 0.0000 0.0000 + 10. (1.99999) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 11. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 13. (1.99999) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 14. (1.99999) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 15. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 16. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 17. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 18. (2.00000) CR ( 1) I 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 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. (2.00000) CR ( 2) I 5 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 0.0000 + 0.0000 0.0000 0.0000 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. (2.00000) CR ( 3) I 5 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 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 21. (2.00000) CR ( 4) I 5 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 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 0.0000 0.0000 + 22. (1.99996) CR ( 5) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 0.0000 0.0000 + 23. (1.99999) CR ( 6) I 5 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 24. (1.99999) CR ( 7) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 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 0.0000 0.0000 + 25. (1.99998) CR ( 8) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 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 + 26. (1.99998) CR ( 9) I 5 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 27. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 28. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 29. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 30. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 31. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 32. (1.99999) CR ( 1) O 11 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 + 33. (1.99179) LP ( 1)Br 1 s( 86.38%)p 0.16( 13.61%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9294 -0.0063 + 0.0000 0.0000 0.0000 0.3192 0.0072 + 0.0001 0.0000 0.0000 -0.1848 -0.0039 + 0.0000 0.0000 0.0000 0.0054 0.0001 + 0.0000 0.0000 0.0076 -0.0016 -0.0002 + 0.0000 -0.0002 0.0000 0.0000 0.0000 + 0.0001 0.0000 0.0000 0.0000 -0.0049 + -0.0011 0.0001 0.0000 0.0038 0.0003 + -0.0002 -0.0001 -0.0014 0.0008 0.0000 + -0.0001 0.0002 -0.0025 + 34. (1.97195) LP ( 2)Br 1 s( 0.01%)p99.99( 99.97%)d 0.57( 0.01%) + f 0.22( 0.00%) + 0.0000 0.0000 0.0000 0.0121 -0.0005 + 0.0000 0.0000 0.0000 0.4745 -0.0058 + -0.0002 0.0000 0.0000 0.8800 -0.0107 + -0.0008 0.0000 0.0000 -0.0092 0.0001 + 0.0000 0.0000 -0.0047 -0.0007 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + -0.0002 0.0000 0.0000 0.0000 -0.0078 + 0.0006 0.0005 0.0000 -0.0001 -0.0001 + 0.0000 0.0000 -0.0009 -0.0017 0.0001 + 0.0001 0.0053 0.0005 + 35. (1.94790) LP ( 3)Br 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0008 0.0000 + 0.0000 0.0000 0.0000 0.0065 -0.0001 + 0.0000 0.0000 0.0000 -0.0140 0.0002 + 0.0000 0.0000 0.0000 -0.9997 0.0130 + 0.0010 0.0000 0.0002 0.0000 0.0000 + 0.0000 0.0083 -0.0008 -0.0006 0.0000 + -0.0050 0.0000 0.0003 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0002 0.0000 + 0.0000 0.0043 -0.0002 0.0001 -0.0028 + 0.0042 0.0000 -0.0001 + 36. (1.99432) LP ( 1) I 5 s( 89.42%)p 0.12( 10.57%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.9456 -0.0066 0.0001 0.0000 + 0.0000 0.0000 -0.2903 -0.0101 0.0010 + 0.0001 0.0000 -0.1460 -0.0056 0.0005 + 0.0001 0.0000 -0.0009 0.0001 0.0000 + 0.0000 0.0000 -0.0057 -0.0012 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 -0.0025 -0.0002 0.0000 0.0035 + 0.0007 0.0000 0.0000 0.0025 0.0004 + 0.0017 0.0002 0.0000 0.0000 0.0000 + 0.0000 0.0001 0.0001 -0.0043 -0.0005 + 37. (1.97309) LP ( 2) I 5 s( 0.10%)p99.99( 99.89%)d 0.03( 0.00%) + f 0.06( 0.01%) + 0.0000 0.0315 -0.0037 -0.0004 0.0001 + 0.0000 0.0000 0.5291 -0.0072 -0.0014 + 0.0001 0.0000 -0.8477 0.0099 0.0010 + 0.0000 0.0000 0.0153 -0.0002 0.0000 + 0.0000 0.0000 -0.0040 -0.0010 0.0000 + 0.0001 0.0000 0.0000 -0.0001 -0.0001 + 0.0000 0.0000 -0.0033 0.0000 -0.0021 + -0.0017 -0.0001 0.0000 -0.0012 0.0003 + 0.0015 -0.0003 0.0000 0.0000 0.0001 + 0.0000 0.0073 -0.0014 0.0007 -0.0002 + 38. (1.94945) LP ( 3) I 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) + f 0.00( 0.01%) + 0.0000 0.0020 -0.0001 0.0000 0.0000 + 0.0000 0.0000 -0.0044 0.0001 0.0000 + 0.0000 0.0000 0.0154 -0.0003 0.0000 + 0.0000 0.0000 0.9997 -0.0157 -0.0002 + -0.0001 0.0000 0.0000 0.0000 0.0000 + 0.0035 -0.0012 0.0000 0.0012 -0.0014 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0001 -0.0051 0.0011 -0.0001 0.0000 + -0.0001 0.0000 0.0027 -0.0006 0.0061 + -0.0013 -0.0001 0.0000 0.0000 0.0000 + 39. (1.96575) LP ( 1) O 11 s( 43.71%)p 1.29( 56.19%)d 0.00( 0.10%) + f 0.00( 0.00%) + 0.0000 0.6611 0.0025 -0.0022 0.0001 + -0.7167 -0.0042 0.0061 -0.2163 -0.0043 + -0.0010 -0.0368 0.0001 0.0004 -0.0148 + 0.0005 -0.0046 0.0001 -0.0005 -0.0001 + -0.0239 0.0005 0.0125 0.0004 0.0004 + 0.0022 0.0007 -0.0004 -0.0007 -0.0003 + 0.0003 + 40. (1.84386) LP ( 2) O 11 s( 0.25%)p99.99( 99.58%)d 0.65( 0.17%) + f 0.02( 0.01%) + 0.0000 0.0503 0.0006 0.0000 0.0000 + 0.0631 0.0022 0.0002 0.1128 0.0014 + 0.0004 -0.9894 -0.0112 0.0045 0.0048 + 0.0000 -0.0394 0.0007 -0.0051 0.0001 + 0.0009 0.0000 -0.0070 0.0002 0.0067 + -0.0010 -0.0018 0.0009 0.0024 0.0000 + -0.0006 + 41. (1.98249) BD ( 1)Br 1- C 2 + ( 51.16%) 0.7153*Br 1 s( 13.69%)p 6.29( 86.07%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3687 0.0306 + -0.0001 0.0000 0.0000 -0.8177 -0.0408 + -0.0032 0.0000 0.0000 0.4358 0.0221 + 0.0016 0.0000 0.0000 -0.0111 -0.0006 + 0.0000 0.0000 -0.0343 -0.0037 -0.0016 + 0.0000 0.0009 -0.0001 0.0000 0.0000 + -0.0005 0.0001 0.0000 0.0000 0.0229 + -0.0025 0.0011 0.0000 -0.0227 0.0030 + -0.0009 0.0002 0.0070 -0.0037 -0.0002 + 0.0002 -0.0010 0.0098 + ( 48.84%) 0.6988* C 2 s( 22.92%)p 3.34( 76.65%)d 0.01( 0.34%) + f 0.00( 0.09%) + 0.0000 0.4782 0.0202 0.0106 -0.0001 + 0.7707 0.0189 -0.0274 -0.4135 -0.0111 + 0.0152 0.0101 0.0002 -0.0004 -0.0364 + -0.0016 0.0011 -0.0001 -0.0008 0.0002 + 0.0244 0.0011 -0.0374 0.0088 -0.0007 + -0.0202 0.0108 0.0003 -0.0006 0.0019 + -0.0179 + 42. (1.97777) BD ( 1) C 2- C 3 + ( 49.78%) 0.7056* C 2 s( 38.58%)p 1.59( 61.29%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6210 -0.0083 -0.0063 0.0002 + -0.6327 0.0074 -0.0043 -0.4605 0.0207 + -0.0051 0.0027 -0.0002 0.0000 0.0146 + -0.0111 0.0000 -0.0001 -0.0001 0.0000 + 0.0128 -0.0032 -0.0165 -0.0037 -0.0002 + 0.0134 0.0097 0.0000 0.0002 0.0042 + -0.0146 + ( 50.22%) 0.7086* C 3 s( 36.00%)p 1.77( 63.74%)d 0.01( 0.19%) + f 0.00( 0.06%) + 0.0000 0.6000 -0.0060 -0.0044 -0.0001 + 0.6870 -0.0200 0.0041 0.4060 0.0160 + -0.0039 -0.0025 -0.0003 0.0000 0.0364 + -0.0006 -0.0002 0.0000 -0.0002 0.0000 + 0.0037 -0.0055 -0.0234 0.0001 0.0001 + -0.0143 -0.0102 0.0000 -0.0001 -0.0005 + 0.0178 + 43. (1.70776) BD ( 2) C 2- C 3 + ( 54.27%) 0.7367* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0013 0.0004 -0.0006 0.0001 + 0.0058 -0.0002 0.0000 -0.0121 0.0004 + 0.0000 -0.9993 -0.0014 -0.0167 0.0001 + -0.0001 -0.0009 0.0136 0.0073 -0.0013 + -0.0002 0.0001 -0.0001 0.0001 0.0244 + -0.0004 0.0008 0.0001 0.0015 -0.0001 + -0.0001 + ( 45.73%) 0.6762* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0007 -0.0001 0.0000 + 0.0046 -0.0003 -0.0001 -0.0138 -0.0002 + 0.0001 -0.9994 0.0017 0.0109 0.0002 + -0.0002 -0.0056 0.0064 -0.0173 -0.0036 + 0.0005 0.0001 0.0004 0.0000 0.0227 + -0.0002 0.0007 -0.0029 0.0002 0.0000 + 0.0000 + 44. (1.98148) BD ( 1) C 2- C 8 + ( 49.82%) 0.7059* C 2 s( 38.28%)p 1.61( 61.59%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6186 -0.0090 -0.0023 -0.0002 + 0.0363 -0.0144 0.0011 0.7835 -0.0177 + 0.0030 -0.0085 0.0002 0.0000 -0.0056 + -0.0016 0.0001 -0.0001 -0.0007 -0.0002 + -0.0189 0.0116 -0.0188 -0.0027 0.0005 + -0.0004 -0.0162 0.0006 0.0000 -0.0015 + -0.0146 + ( 50.18%) 0.7084* C 8 s( 35.65%)p 1.80( 64.13%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5971 -0.0076 -0.0037 -0.0002 + 0.0580 -0.0258 0.0049 -0.7981 0.0093 + 0.0000 0.0155 0.0000 -0.0001 0.0105 + 0.0062 -0.0003 -0.0001 -0.0011 0.0000 + -0.0302 0.0026 -0.0240 -0.0016 -0.0007 + 0.0008 0.0165 -0.0006 0.0000 -0.0038 + 0.0159 + 45. (1.97492) BD ( 1) C 3- C 4 + ( 50.15%) 0.7082* C 3 s( 36.04%)p 1.77( 63.72%)d 0.01( 0.18%) + f 0.00( 0.06%) + 0.0000 0.6001 -0.0148 -0.0008 -0.0001 + -0.7228 0.0231 0.0005 0.3372 0.0187 + -0.0051 -0.0080 -0.0002 0.0000 -0.0329 + 0.0007 0.0005 0.0000 -0.0004 0.0001 + 0.0088 -0.0064 -0.0252 -0.0009 0.0004 + 0.0149 -0.0088 -0.0002 0.0003 -0.0041 + 0.0164 + ( 49.85%) 0.7060* C 4 s( 38.91%)p 1.57( 60.95%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6235 -0.0174 -0.0018 -0.0001 + 0.6665 -0.0113 0.0045 -0.4057 0.0219 + -0.0067 0.0031 -0.0002 0.0001 -0.0067 + 0.0107 0.0002 0.0001 -0.0002 0.0000 + 0.0158 0.0056 -0.0216 -0.0031 -0.0002 + -0.0144 0.0077 0.0001 -0.0003 -0.0026 + -0.0145 + 46. (1.97743) BD ( 1) C 3- H 12 + ( 62.04%) 0.7877* C 3 s( 27.79%)p 2.59( 72.10%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5269 0.0154 0.0056 0.0001 + 0.0412 -0.0003 -0.0009 -0.8478 -0.0195 + 0.0077 0.0119 0.0003 0.0001 -0.0015 + -0.0008 0.0000 0.0000 -0.0008 0.0000 + -0.0199 0.0057 -0.0137 -0.0006 -0.0006 + -0.0007 0.0177 -0.0005 -0.0001 -0.0016 + 0.0109 + ( 37.96%) 0.6161* H 12 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0009 -0.0014 0.0281 + -0.0004 + 47. (1.97668) BD ( 1) C 4- I 5 + ( 55.07%) 0.7421* C 4 s( 23.99%)p 3.15( 75.62%)d 0.01( 0.33%) + f 0.00( 0.06%) + 0.0000 0.4890 0.0252 0.0102 -0.0001 + -0.7375 -0.0294 0.0231 -0.4588 -0.0121 + 0.0142 0.0043 0.0001 -0.0001 0.0376 + 0.0031 -0.0002 0.0000 -0.0005 0.0002 + 0.0203 -0.0016 -0.0369 0.0094 -0.0002 + 0.0176 0.0109 -0.0001 0.0003 0.0013 + -0.0147 + ( 44.93%) 0.6703* I 5 s( 10.66%)p 8.36( 89.17%)d 0.01( 0.13%) + f 0.00( 0.04%) + 0.0000 0.3236 0.0439 -0.0004 -0.0001 + 0.0000 0.0000 0.7943 0.0486 0.0040 + 0.0001 0.0000 0.5074 0.0291 0.0029 + 0.0001 0.0000 -0.0049 -0.0003 0.0000 + 0.0000 0.0000 0.0282 -0.0047 0.0000 + -0.0002 0.0001 0.0000 -0.0002 0.0000 + 0.0000 0.0135 -0.0022 0.0000 -0.0176 + 0.0027 0.0002 0.0000 -0.0095 -0.0021 + -0.0060 -0.0013 -0.0001 0.0000 -0.0002 + 0.0000 -0.0017 -0.0003 0.0146 0.0034 + 48. (1.98013) BD ( 1) C 4- C 6 + ( 48.32%) 0.6951* C 4 s( 36.89%)p 1.71( 62.96%)d 0.00( 0.11%) + f 0.00( 0.04%) + 0.0000 0.6073 -0.0077 -0.0074 0.0000 + -0.0877 0.0135 -0.0016 0.7882 -0.0196 + 0.0028 -0.0094 0.0005 0.0000 0.0006 + 0.0022 0.0001 0.0000 -0.0006 -0.0002 + -0.0217 -0.0112 -0.0217 -0.0034 0.0004 + 0.0006 -0.0151 0.0004 0.0002 0.0062 + -0.0120 + ( 51.68%) 0.7189* C 6 s( 38.14%)p 1.62( 61.69%)d 0.00( 0.11%) + f 0.00( 0.06%) + 0.0000 0.6176 -0.0033 0.0010 -0.0001 + -0.0495 0.0200 -0.0055 -0.7834 -0.0132 + 0.0033 0.0064 -0.0006 0.0000 -0.0056 + -0.0069 0.0004 0.0003 -0.0005 0.0000 + -0.0277 0.0012 -0.0146 0.0009 -0.0003 + -0.0006 0.0175 -0.0005 0.0000 -0.0001 + 0.0184 + 49. (1.66539) BD ( 2) C 4- C 6 + ( 55.89%) 0.7476* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0017 0.0014 -0.0014 0.0002 + 0.0002 0.0005 0.0002 0.0107 0.0020 + 0.0006 0.9994 -0.0046 0.0144 0.0001 + 0.0001 -0.0040 0.0088 0.0061 0.0106 + -0.0007 0.0001 -0.0001 -0.0002 -0.0236 + 0.0000 -0.0006 0.0009 0.0014 0.0000 + -0.0001 + ( 44.11%) 0.6641* C 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.0023 0.0027 -0.0015 -0.0001 + -0.0038 -0.0010 -0.0007 0.0100 0.0052 + 0.0013 0.9993 -0.0090 -0.0012 -0.0002 + -0.0001 0.0186 0.0092 -0.0144 0.0061 + 0.0005 0.0005 0.0014 0.0007 -0.0230 + 0.0001 -0.0004 -0.0045 0.0001 0.0001 + 0.0002 + 50. (1.96890) BD ( 1) C 6- C 7 + ( 50.25%) 0.7089* C 6 s( 34.90%)p 1.86( 64.93%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5905 0.0192 0.0002 0.0001 + 0.6866 -0.0022 -0.0024 0.4216 0.0100 + 0.0025 -0.0030 0.0007 0.0005 0.0239 + -0.0023 -0.0007 -0.0003 0.0004 0.0002 + 0.0162 0.0022 -0.0189 -0.0023 0.0002 + -0.0142 -0.0097 -0.0002 -0.0002 -0.0027 + 0.0145 + ( 49.75%) 0.7053* C 7 s( 31.12%)p 2.21( 68.72%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5576 0.0164 -0.0001 0.0002 + -0.6819 0.0036 -0.0001 -0.4712 0.0043 + -0.0007 0.0118 0.0005 0.0004 0.0230 + -0.0046 0.0000 0.0002 -0.0003 0.0001 + 0.0064 -0.0044 -0.0235 -0.0020 -0.0003 + 0.0138 0.0083 0.0001 0.0006 -0.0011 + -0.0123 + 51. (1.99060) BD ( 1) C 6- O 11 + ( 34.88%) 0.5906* C 6 s( 26.85%)p 2.72( 73.03%)d 0.00( 0.09%) + f 0.00( 0.03%) + 0.0000 0.5173 -0.0286 0.0022 -0.0001 + -0.7230 0.0294 -0.0059 0.4543 0.0121 + -0.0037 -0.0084 0.0035 0.0004 -0.0122 + 0.0181 -0.0006 -0.0012 0.0020 0.0023 + -0.0015 -0.0153 -0.0142 0.0041 -0.0001 + 0.0111 -0.0094 -0.0007 -0.0001 0.0044 + 0.0081 + ( 65.12%) 0.8070* O 11 s( 31.00%)p 2.21( 68.65%)d 0.01( 0.35%) + f 0.00( 0.01%) + 0.0000 0.5568 0.0018 -0.0001 -0.0002 + 0.6621 -0.0099 0.0091 -0.4974 0.0162 + 0.0003 0.0137 0.0010 0.0010 -0.0376 + -0.0013 0.0051 -0.0003 -0.0007 -0.0004 + 0.0305 0.0010 -0.0332 0.0011 -0.0003 + -0.0051 0.0035 0.0006 0.0005 -0.0035 + -0.0043 + 52. (1.97362) BD ( 1) C 7- C 8 + ( 50.98%) 0.7140* C 7 s( 38.13%)p 1.62( 61.74%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6173 -0.0147 -0.0027 -0.0002 + 0.7205 -0.0134 0.0004 -0.3128 -0.0133 + 0.0052 0.0050 0.0002 0.0002 -0.0204 + 0.0034 -0.0004 -0.0004 -0.0001 0.0000 + 0.0074 -0.0064 -0.0146 0.0017 -0.0003 + -0.0149 0.0086 0.0003 -0.0006 0.0055 + -0.0169 + ( 49.02%) 0.7001* C 8 s( 35.70%)p 1.79( 64.08%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5975 -0.0080 -0.0014 -0.0002 + -0.6952 0.0043 0.0041 0.3958 -0.0268 + 0.0018 -0.0064 -0.0002 -0.0002 -0.0223 + 0.0029 0.0005 0.0001 -0.0004 -0.0001 + 0.0241 0.0012 -0.0247 -0.0018 0.0003 + 0.0143 -0.0064 -0.0001 0.0003 0.0017 + 0.0151 + 53. (1.69283) BD ( 2) C 7- C 8 + ( 51.64%) 0.7186* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0059 0.0034 -0.0014 -0.0001 + 0.0012 -0.0031 -0.0009 0.0304 0.0009 + 0.0008 0.9990 0.0079 0.0074 0.0001 + -0.0001 -0.0006 -0.0091 -0.0171 0.0020 + 0.0002 -0.0001 0.0018 0.0004 -0.0219 + 0.0001 -0.0013 0.0029 -0.0030 0.0002 + -0.0001 + ( 48.36%) 0.6954* C 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0020 -0.0006 0.0000 + 0.0018 -0.0017 -0.0001 0.0195 0.0010 + -0.0001 0.9992 0.0093 0.0109 -0.0010 + -0.0002 -0.0206 0.0037 -0.0049 -0.0037 + 0.0004 0.0005 0.0004 0.0002 -0.0213 + -0.0001 -0.0008 -0.0015 -0.0017 0.0001 + 0.0000 + 54. (1.97386) BD ( 1) C 7- C 9 + ( 50.03%) 0.7073* C 7 s( 30.60%)p 2.26( 69.28%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5532 -0.0028 0.0035 0.0000 + -0.1171 -0.0204 0.0102 0.8232 0.0007 + -0.0074 -0.0282 0.0019 0.0005 -0.0124 + 0.0002 -0.0002 -0.0006 -0.0023 0.0003 + -0.0130 0.0083 -0.0177 -0.0010 0.0016 + 0.0059 -0.0174 0.0018 0.0006 0.0097 + -0.0093 + ( 49.97%) 0.7069* C 9 s( 27.29%)p 2.66( 72.59%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5223 -0.0058 0.0024 -0.0001 + 0.2876 -0.0143 0.0008 -0.8006 0.0020 + 0.0053 0.0444 0.0005 -0.0002 -0.0091 + 0.0043 -0.0020 -0.0019 -0.0055 -0.0013 + -0.0209 0.0022 -0.0227 -0.0035 -0.0043 + 0.0037 0.0089 0.0010 0.0021 -0.0073 + 0.0040 + 55. (1.97914) BD ( 1) C 8- H 13 + ( 61.59%) 0.7848* C 8 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5334 0.0113 0.0049 0.0002 + 0.7147 0.0139 -0.0067 0.4506 0.0076 + -0.0046 -0.0101 -0.0002 0.0002 0.0167 + -0.0051 -0.0002 0.0001 -0.0003 -0.0001 + 0.0062 -0.0038 -0.0126 -0.0002 0.0005 + -0.0146 -0.0092 0.0000 -0.0004 -0.0005 + 0.0115 + ( 38.41%) 0.6197* H 13 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0020 -0.0009 -0.0243 -0.0140 + 0.0003 + 56. (1.98795) BD ( 1) C 9- C 10 + ( 50.61%) 0.7114* C 9 s( 25.18%)p 2.97( 74.67%)d 0.01( 0.13%) + f 0.00( 0.02%) + 0.0000 0.5017 -0.0095 -0.0019 0.0002 + -0.8506 0.0051 0.0027 0.0302 -0.0141 + 0.0071 0.1480 -0.0019 0.0002 0.0099 + 0.0032 -0.0121 -0.0007 -0.0030 -0.0012 + 0.0218 -0.0040 -0.0231 -0.0032 -0.0057 + 0.0073 0.0073 0.0025 0.0021 -0.0071 + 0.0005 + ( 49.39%) 0.7028* C 10 s( 28.75%)p 2.47( 71.12%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5362 0.0044 0.0012 0.0000 + 0.8242 -0.0007 -0.0053 0.0816 -0.0204 + 0.0016 -0.1571 0.0007 -0.0016 -0.0013 + -0.0019 -0.0111 -0.0005 -0.0004 0.0005 + 0.0255 -0.0011 -0.0178 -0.0033 0.0066 + -0.0071 0.0053 -0.0020 -0.0015 0.0086 + 0.0022 + 57. (1.97882) BD ( 1) C 9- H 14 + ( 61.35%) 0.7833* C 9 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 0.4899 0.0040 -0.0015 0.0000 + 0.4083 0.0018 0.0002 0.4985 0.0022 + 0.0061 0.5863 0.0084 0.0011 0.0092 + -0.0033 0.0150 -0.0021 0.0165 -0.0025 + -0.0012 0.0011 0.0098 0.0020 -0.0060 + 0.0036 0.0059 -0.0005 0.0039 -0.0069 + 0.0023 + ( 38.65%) 0.6217* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0013 -0.0001 -0.0158 -0.0181 + -0.0206 + 58. (1.97576) BD ( 1) C 9- H 15 + ( 61.15%) 0.7820* C 9 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4843 0.0084 0.0009 -0.0001 + 0.1586 -0.0028 0.0007 0.3285 -0.0036 + 0.0047 -0.7946 -0.0069 -0.0002 0.0019 + -0.0014 -0.0059 0.0024 -0.0103 0.0043 + -0.0022 0.0008 0.0241 -0.0005 -0.0030 + 0.0047 0.0080 0.0027 -0.0005 -0.0061 + 0.0019 + ( 38.85%) 0.6233* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0029 -0.0001 -0.0068 -0.0114 + 0.0283 + 59. (1.98621) BD ( 1) C 10- O 11 + ( 33.56%) 0.5793* C 10 s( 21.17%)p 3.72( 78.70%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 0.4593 0.0288 0.0012 -0.0003 + -0.2404 0.0411 -0.0033 -0.8419 0.0285 + 0.0078 -0.1337 0.0069 0.0006 -0.0033 + -0.0171 -0.0029 -0.0047 0.0085 -0.0016 + -0.0165 0.0103 -0.0193 0.0004 0.0048 + -0.0034 0.0050 -0.0004 -0.0014 0.0026 + 0.0017 + ( 66.44%) 0.8151* O 11 s( 24.93%)p 3.00( 74.73%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 0.4993 -0.0083 0.0038 0.0000 + 0.2027 0.0203 0.0094 0.8294 -0.0133 + -0.0057 0.1329 -0.0013 0.0014 0.0411 + 0.0004 0.0089 -0.0003 0.0137 -0.0002 + -0.0201 -0.0013 -0.0302 0.0017 -0.0026 + -0.0019 -0.0062 -0.0019 0.0011 -0.0013 + -0.0047 + 60. (1.98931) BD ( 1) C 10- H 16 + ( 60.02%) 0.7747* C 10 s( 25.29%)p 2.95( 74.61%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 0.5028 -0.0066 -0.0018 0.0000 + -0.4757 -0.0074 -0.0070 0.4931 0.0092 + 0.0048 -0.5257 -0.0096 -0.0032 -0.0151 + 0.0014 0.0149 -0.0028 -0.0196 -0.0008 + -0.0015 -0.0014 0.0064 0.0023 0.0060 + -0.0032 0.0042 -0.0006 -0.0037 0.0050 + 0.0044 + ( 39.98%) 0.6323* H 16 s( 99.89%)p 0.00( 0.11%) + 0.9994 -0.0017 -0.0001 0.0194 -0.0197 + 0.0193 + 61. (1.98999) BD ( 1) C 10- H 17 + ( 59.48%) 0.7712* C 10 s( 24.77%)p 3.03( 75.12%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 0.4975 -0.0138 0.0001 0.0001 + -0.1853 0.0018 -0.0037 0.1927 -0.0009 + 0.0019 0.8244 0.0102 0.0005 -0.0036 + -0.0001 -0.0050 0.0039 0.0104 0.0002 + 0.0018 0.0010 0.0285 0.0002 0.0058 + -0.0041 0.0052 0.0007 0.0004 0.0048 + 0.0034 + ( 40.52%) 0.6365* H 17 s( 99.89%)p 0.00( 0.11%) + 0.9995 -0.0034 -0.0001 0.0083 -0.0079 + -0.0309 + ---------------- non-Lewis ---------------------------------------------------- + 62. (0.02755) BD*( 1)Br 1- C 2 + ( 48.84%) 0.6988*Br 1 s( 13.69%)p 6.29( 86.07%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 -0.3687 -0.0306 + 0.0001 0.0000 0.0000 0.8177 0.0408 + 0.0032 0.0000 0.0000 -0.4358 -0.0221 + -0.0016 0.0000 0.0000 0.0111 0.0006 + 0.0000 0.0000 0.0343 0.0037 0.0016 + 0.0000 -0.0009 0.0001 0.0000 0.0000 + 0.0005 -0.0001 0.0000 0.0000 -0.0229 + 0.0025 -0.0011 0.0000 0.0227 -0.0030 + 0.0009 -0.0002 -0.0070 0.0037 0.0002 + -0.0002 0.0010 -0.0098 + ( 51.16%) -0.7153* C 2 s( 22.92%)p 3.34( 76.65%)d 0.01( 0.34%) + f 0.00( 0.09%) + 0.0000 -0.4782 -0.0202 -0.0106 0.0001 + -0.7707 -0.0189 0.0274 0.4135 0.0111 + -0.0152 -0.0101 -0.0002 0.0004 0.0364 + 0.0016 -0.0011 0.0001 0.0008 -0.0002 + -0.0244 -0.0011 0.0374 -0.0088 0.0007 + 0.0202 -0.0108 -0.0003 0.0006 -0.0019 + 0.0179 + 63. (0.02859) BD*( 1) C 2- C 3 + ( 50.22%) 0.7086* C 2 s( 38.58%)p 1.59( 61.29%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.6210 -0.0083 -0.0063 0.0002 + -0.6327 0.0074 -0.0043 -0.4605 0.0207 + -0.0051 0.0027 -0.0002 0.0000 0.0146 + -0.0111 0.0000 -0.0001 -0.0001 0.0000 + 0.0128 -0.0032 -0.0165 -0.0037 -0.0002 + 0.0134 0.0097 0.0000 0.0002 0.0042 + -0.0146 + ( 49.78%) -0.7056* C 3 s( 36.00%)p 1.77( 63.74%)d 0.01( 0.19%) + f 0.00( 0.06%) + 0.0000 0.6000 -0.0060 -0.0044 -0.0001 + 0.6870 -0.0200 0.0041 0.4060 0.0160 + -0.0039 -0.0025 -0.0003 0.0000 0.0364 + -0.0006 -0.0002 0.0000 -0.0002 0.0000 + 0.0037 -0.0055 -0.0234 0.0001 0.0001 + -0.0143 -0.0102 0.0000 -0.0001 -0.0005 + 0.0178 + 64. (0.38393) BD*( 2) C 2- C 3 + ( 45.73%) 0.6762* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 0.0013 0.0004 -0.0006 0.0001 + 0.0058 -0.0002 0.0000 -0.0121 0.0004 + 0.0000 -0.9993 -0.0014 -0.0167 0.0001 + -0.0001 -0.0009 0.0136 0.0073 -0.0013 + -0.0002 0.0001 -0.0001 0.0001 0.0244 + -0.0004 0.0008 0.0001 0.0015 -0.0001 + -0.0001 + ( 54.27%) -0.7367* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0007 -0.0001 0.0000 + 0.0046 -0.0003 -0.0001 -0.0138 -0.0002 + 0.0001 -0.9994 0.0017 0.0109 0.0002 + -0.0002 -0.0056 0.0064 -0.0173 -0.0036 + 0.0005 0.0001 0.0004 0.0000 0.0227 + -0.0002 0.0007 -0.0029 0.0002 0.0000 + 0.0000 + 65. (0.02531) BD*( 1) C 2- C 8 + ( 50.18%) 0.7084* C 2 s( 38.28%)p 1.61( 61.59%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6186 -0.0090 -0.0023 -0.0002 + 0.0363 -0.0144 0.0011 0.7835 -0.0177 + 0.0030 -0.0085 0.0002 0.0000 -0.0056 + -0.0016 0.0001 -0.0001 -0.0007 -0.0002 + -0.0189 0.0116 -0.0188 -0.0027 0.0005 + -0.0004 -0.0162 0.0006 0.0000 -0.0015 + -0.0146 + ( 49.82%) -0.7059* C 8 s( 35.65%)p 1.80( 64.13%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.5971 -0.0076 -0.0037 -0.0002 + 0.0580 -0.0258 0.0049 -0.7981 0.0093 + 0.0000 0.0155 0.0000 -0.0001 0.0105 + 0.0062 -0.0003 -0.0001 -0.0011 0.0000 + -0.0302 0.0026 -0.0240 -0.0016 -0.0007 + 0.0008 0.0165 -0.0006 0.0000 -0.0038 + 0.0159 + 66. (0.02267) BD*( 1) C 3- C 4 + ( 49.85%) 0.7060* C 3 s( 36.04%)p 1.77( 63.72%)d 0.01( 0.18%) + f 0.00( 0.06%) + 0.0000 -0.6001 0.0148 0.0008 0.0001 + 0.7228 -0.0231 -0.0005 -0.3372 -0.0187 + 0.0051 0.0080 0.0002 0.0000 0.0329 + -0.0007 -0.0005 0.0000 0.0004 -0.0001 + -0.0088 0.0064 0.0252 0.0009 -0.0004 + -0.0149 0.0088 0.0002 -0.0003 0.0041 + -0.0164 + ( 50.15%) -0.7082* C 4 s( 38.91%)p 1.57( 60.95%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6235 0.0174 0.0018 0.0001 + -0.6665 0.0113 -0.0045 0.4057 -0.0219 + 0.0067 -0.0031 0.0002 -0.0001 0.0067 + -0.0107 -0.0002 -0.0001 0.0002 0.0000 + -0.0158 -0.0056 0.0216 0.0031 0.0002 + 0.0144 -0.0077 -0.0001 0.0003 0.0026 + 0.0145 + 67. (0.01436) BD*( 1) C 3- H 12 + ( 37.96%) 0.6161* C 3 s( 27.79%)p 2.59( 72.10%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5269 -0.0154 -0.0056 -0.0001 + -0.0412 0.0003 0.0009 0.8478 0.0195 + -0.0077 -0.0119 -0.0003 -0.0001 0.0015 + 0.0008 0.0000 0.0000 0.0008 0.0000 + 0.0199 -0.0057 0.0137 0.0006 0.0006 + 0.0007 -0.0177 0.0005 0.0001 0.0016 + -0.0109 + ( 62.04%) -0.7877* H 12 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0009 0.0014 -0.0281 + 0.0004 + 68. (0.02839) BD*( 1) C 4- I 5 + ( 44.93%) 0.6703* C 4 s( 23.99%)p 3.15( 75.62%)d 0.01( 0.33%) + f 0.00( 0.06%) + 0.0000 0.4890 0.0252 0.0102 -0.0001 + -0.7375 -0.0294 0.0231 -0.4588 -0.0121 + 0.0142 0.0043 0.0001 -0.0001 0.0376 + 0.0031 -0.0002 0.0000 -0.0005 0.0002 + 0.0203 -0.0016 -0.0369 0.0094 -0.0002 + 0.0176 0.0109 -0.0001 0.0003 0.0013 + -0.0147 + ( 55.07%) -0.7421* I 5 s( 10.66%)p 8.36( 89.17%)d 0.01( 0.13%) + f 0.00( 0.04%) + 0.0000 0.3236 0.0439 -0.0004 -0.0001 + 0.0000 0.0000 0.7943 0.0486 0.0040 + 0.0001 0.0000 0.5074 0.0291 0.0029 + 0.0001 0.0000 -0.0049 -0.0003 0.0000 + 0.0000 0.0000 0.0282 -0.0047 0.0000 + -0.0002 0.0001 0.0000 -0.0002 0.0000 + 0.0000 0.0135 -0.0022 0.0000 -0.0176 + 0.0027 0.0002 0.0000 -0.0095 -0.0021 + -0.0060 -0.0013 -0.0001 0.0000 -0.0002 + 0.0000 -0.0017 -0.0003 0.0146 0.0034 + 69. (0.03504) BD*( 1) C 4- C 6 + ( 51.68%) 0.7189* C 4 s( 36.89%)p 1.71( 62.96%)d 0.00( 0.11%) + f 0.00( 0.04%) + 0.0000 0.6073 -0.0077 -0.0074 0.0000 + -0.0877 0.0135 -0.0016 0.7882 -0.0196 + 0.0028 -0.0094 0.0005 0.0000 0.0006 + 0.0022 0.0001 0.0000 -0.0006 -0.0002 + -0.0217 -0.0112 -0.0217 -0.0034 0.0004 + 0.0006 -0.0151 0.0004 0.0002 0.0062 + -0.0120 + ( 48.32%) -0.6951* C 6 s( 38.14%)p 1.62( 61.69%)d 0.00( 0.11%) + f 0.00( 0.06%) + 0.0000 0.6176 -0.0033 0.0010 -0.0001 + -0.0495 0.0200 -0.0055 -0.7834 -0.0132 + 0.0033 0.0064 -0.0006 0.0000 -0.0056 + -0.0069 0.0004 0.0003 -0.0005 0.0000 + -0.0277 0.0012 -0.0146 0.0009 -0.0003 + -0.0006 0.0175 -0.0005 0.0000 -0.0001 + 0.0184 + 70. (0.41879) BD*( 2) C 4- C 6 + ( 44.11%) 0.6641* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0017 -0.0014 0.0014 -0.0002 + -0.0002 -0.0005 -0.0002 -0.0107 -0.0020 + -0.0006 -0.9994 0.0046 -0.0144 -0.0001 + -0.0001 0.0040 -0.0088 -0.0061 -0.0106 + 0.0007 -0.0001 0.0001 0.0002 0.0236 + 0.0000 0.0006 -0.0009 -0.0014 0.0000 + 0.0001 + ( 55.89%) -0.7476* C 6 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 -0.0023 -0.0027 0.0015 0.0001 + 0.0038 0.0010 0.0007 -0.0100 -0.0052 + -0.0013 -0.9993 0.0090 0.0012 0.0002 + 0.0001 -0.0186 -0.0092 0.0144 -0.0061 + -0.0005 -0.0005 -0.0014 -0.0007 0.0230 + -0.0001 0.0004 0.0045 -0.0001 -0.0001 + -0.0002 + 71. (0.03768) BD*( 1) C 6- C 7 + ( 49.75%) 0.7053* C 6 s( 34.90%)p 1.86( 64.93%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5905 0.0192 0.0002 0.0001 + 0.6866 -0.0022 -0.0024 0.4216 0.0100 + 0.0025 -0.0030 0.0007 0.0005 0.0239 + -0.0023 -0.0007 -0.0003 0.0004 0.0002 + 0.0162 0.0022 -0.0189 -0.0023 0.0002 + -0.0142 -0.0097 -0.0002 -0.0002 -0.0027 + 0.0145 + ( 50.25%) -0.7089* C 7 s( 31.12%)p 2.21( 68.72%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5576 0.0164 -0.0001 0.0002 + -0.6819 0.0036 -0.0001 -0.4712 0.0043 + -0.0007 0.0118 0.0005 0.0004 0.0230 + -0.0046 0.0000 0.0002 -0.0003 0.0001 + 0.0064 -0.0044 -0.0235 -0.0020 -0.0003 + 0.0138 0.0083 0.0001 0.0006 -0.0011 + -0.0123 + 72. (0.02522) BD*( 1) C 6- O 11 + ( 65.12%) 0.8070* C 6 s( 26.85%)p 2.72( 73.03%)d 0.00( 0.09%) + f 0.00( 0.03%) + 0.0000 0.5173 -0.0286 0.0022 -0.0001 + -0.7230 0.0294 -0.0059 0.4543 0.0121 + -0.0037 -0.0084 0.0035 0.0004 -0.0122 + 0.0181 -0.0006 -0.0012 0.0020 0.0023 + -0.0015 -0.0153 -0.0142 0.0041 -0.0001 + 0.0111 -0.0094 -0.0007 -0.0001 0.0044 + 0.0081 + ( 34.88%) -0.5906* O 11 s( 31.00%)p 2.21( 68.65%)d 0.01( 0.35%) + f 0.00( 0.01%) + 0.0000 0.5568 0.0018 -0.0001 -0.0002 + 0.6621 -0.0099 0.0091 -0.4974 0.0162 + 0.0003 0.0137 0.0010 0.0010 -0.0376 + -0.0013 0.0051 -0.0003 -0.0007 -0.0004 + 0.0305 0.0010 -0.0332 0.0011 -0.0003 + -0.0051 0.0035 0.0006 0.0005 -0.0035 + -0.0043 + 73. (0.01949) BD*( 1) C 7- C 8 + ( 49.02%) 0.7001* C 7 s( 38.13%)p 1.62( 61.74%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6173 -0.0147 -0.0027 -0.0002 + 0.7205 -0.0134 0.0004 -0.3128 -0.0133 + 0.0052 0.0050 0.0002 0.0002 -0.0204 + 0.0034 -0.0004 -0.0004 -0.0001 0.0000 + 0.0074 -0.0064 -0.0146 0.0017 -0.0003 + -0.0149 0.0086 0.0003 -0.0006 0.0055 + -0.0169 + ( 50.98%) -0.7140* C 8 s( 35.70%)p 1.79( 64.08%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.5975 -0.0080 -0.0014 -0.0002 + -0.6952 0.0043 0.0041 0.3958 -0.0268 + 0.0018 -0.0064 -0.0002 -0.0002 -0.0223 + 0.0029 0.0005 0.0001 -0.0004 -0.0001 + 0.0241 0.0012 -0.0247 -0.0018 0.0003 + 0.0143 -0.0064 -0.0001 0.0003 0.0017 + 0.0151 + 74. (0.34211) BD*( 2) C 7- C 8 + ( 48.36%) 0.6954* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0059 0.0034 -0.0014 -0.0001 + 0.0012 -0.0031 -0.0009 0.0304 0.0009 + 0.0008 0.9990 0.0079 0.0074 0.0001 + -0.0001 -0.0006 -0.0091 -0.0171 0.0020 + 0.0002 -0.0001 0.0018 0.0004 -0.0219 + 0.0001 -0.0013 0.0029 -0.0030 0.0002 + -0.0001 + ( 51.64%) -0.7186* C 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.05%) + f 0.00( 0.05%) + 0.0000 0.0000 0.0020 -0.0006 0.0000 + 0.0018 -0.0017 -0.0001 0.0195 0.0010 + -0.0001 0.9992 0.0093 0.0109 -0.0010 + -0.0002 -0.0206 0.0037 -0.0049 -0.0037 + 0.0004 0.0005 0.0004 0.0002 -0.0213 + -0.0001 -0.0008 -0.0015 -0.0017 0.0001 + 0.0000 + 75. (0.01585) BD*( 1) C 7- C 9 + ( 49.97%) 0.7069* C 7 s( 30.60%)p 2.26( 69.28%)d 0.00( 0.07%) + f 0.00( 0.05%) + 0.0000 0.5532 -0.0028 0.0035 0.0000 + -0.1171 -0.0204 0.0102 0.8232 0.0007 + -0.0074 -0.0282 0.0019 0.0005 -0.0124 + 0.0002 -0.0002 -0.0006 -0.0023 0.0003 + -0.0130 0.0083 -0.0177 -0.0010 0.0016 + 0.0059 -0.0174 0.0018 0.0006 0.0097 + -0.0093 + ( 50.03%) -0.7073* C 9 s( 27.29%)p 2.66( 72.59%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5223 -0.0058 0.0024 -0.0001 + 0.2876 -0.0143 0.0008 -0.8006 0.0020 + 0.0053 0.0444 0.0005 -0.0002 -0.0091 + 0.0043 -0.0020 -0.0019 -0.0055 -0.0013 + -0.0209 0.0022 -0.0227 -0.0035 -0.0043 + 0.0037 0.0089 0.0010 0.0021 -0.0073 + 0.0040 + 76. (0.01421) BD*( 1) C 8- H 13 + ( 38.41%) 0.6197* C 8 s( 28.47%)p 2.51( 71.44%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5334 -0.0113 -0.0049 -0.0002 + -0.7147 -0.0139 0.0067 -0.4506 -0.0076 + 0.0046 0.0101 0.0002 -0.0002 -0.0167 + 0.0051 0.0002 -0.0001 0.0003 0.0001 + -0.0062 0.0038 0.0126 0.0002 -0.0005 + 0.0146 0.0092 0.0000 0.0004 0.0005 + -0.0115 + ( 61.59%) -0.7848* H 13 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0020 0.0009 0.0243 0.0140 + -0.0003 + 77. (0.01496) BD*( 1) C 9- C 10 + ( 49.39%) 0.7028* C 9 s( 25.18%)p 2.97( 74.67%)d 0.01( 0.13%) + f 0.00( 0.02%) + 0.0000 -0.5017 0.0095 0.0019 -0.0002 + 0.8506 -0.0051 -0.0027 -0.0302 0.0141 + -0.0071 -0.1480 0.0019 -0.0002 -0.0099 + -0.0032 0.0121 0.0007 0.0030 0.0012 + -0.0218 0.0040 0.0231 0.0032 0.0057 + -0.0073 -0.0073 -0.0025 -0.0021 0.0071 + -0.0005 + ( 50.61%) -0.7114* C 10 s( 28.75%)p 2.47( 71.12%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5362 -0.0044 -0.0012 0.0000 + -0.8242 0.0007 0.0053 -0.0816 0.0204 + -0.0016 0.1571 -0.0007 0.0016 0.0013 + 0.0019 0.0111 0.0005 0.0004 -0.0005 + -0.0255 0.0011 0.0178 0.0033 -0.0066 + 0.0071 -0.0053 0.0020 0.0015 -0.0086 + -0.0022 + 78. (0.01093) BD*( 1) C 9- H 14 + ( 38.65%) 0.6217* C 9 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.07%) + f 0.00( 0.02%) + 0.0000 -0.4899 -0.0040 0.0015 0.0000 + -0.4083 -0.0018 -0.0002 -0.4985 -0.0022 + -0.0061 -0.5863 -0.0084 -0.0011 -0.0092 + 0.0033 -0.0150 0.0021 -0.0165 0.0025 + 0.0012 -0.0011 -0.0098 -0.0020 0.0060 + -0.0036 -0.0059 0.0005 -0.0039 0.0069 + -0.0023 + ( 61.35%) -0.7833* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0013 0.0001 0.0158 0.0181 + 0.0206 + 79. (0.01687) BD*( 1) C 9- H 15 + ( 38.85%) 0.6233* C 9 s( 23.46%)p 3.26( 76.45%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4843 -0.0084 -0.0009 0.0001 + -0.1586 0.0028 -0.0007 -0.3285 0.0036 + -0.0047 0.7946 0.0069 0.0002 -0.0019 + 0.0014 0.0059 -0.0024 0.0103 -0.0043 + 0.0022 -0.0008 -0.0241 0.0005 0.0030 + -0.0047 -0.0080 -0.0027 0.0005 0.0061 + -0.0019 + ( 61.15%) -0.7820* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0029 0.0001 0.0068 0.0114 + -0.0283 + 80. (0.01763) BD*( 1) C 10- O 11 + ( 66.44%) 0.8151* C 10 s( 21.17%)p 3.72( 78.70%)d 0.01( 0.12%) + f 0.00( 0.01%) + 0.0000 0.4593 0.0288 0.0012 -0.0003 + -0.2404 0.0411 -0.0033 -0.8419 0.0285 + 0.0078 -0.1337 0.0069 0.0006 -0.0033 + -0.0171 -0.0029 -0.0047 0.0085 -0.0016 + -0.0165 0.0103 -0.0193 0.0004 0.0048 + -0.0034 0.0050 -0.0004 -0.0014 0.0026 + 0.0017 + ( 33.56%) -0.5793* O 11 s( 24.93%)p 3.00( 74.73%)d 0.01( 0.33%) + f 0.00( 0.01%) + 0.0000 0.4993 -0.0083 0.0038 0.0000 + 0.2027 0.0203 0.0094 0.8294 -0.0133 + -0.0057 0.1329 -0.0013 0.0014 0.0411 + 0.0004 0.0089 -0.0003 0.0137 -0.0002 + -0.0201 -0.0013 -0.0302 0.0017 -0.0026 + -0.0019 -0.0062 -0.0019 0.0011 -0.0013 + -0.0047 + 81. (0.01553) BD*( 1) C 10- H 16 + ( 39.98%) 0.6323* C 10 s( 25.29%)p 2.95( 74.61%)d 0.00( 0.09%) + f 0.00( 0.01%) + 0.0000 -0.5028 0.0066 0.0018 0.0000 + 0.4757 0.0074 0.0070 -0.4931 -0.0092 + -0.0048 0.5257 0.0096 0.0032 0.0151 + -0.0014 -0.0149 0.0028 0.0196 0.0008 + 0.0015 0.0014 -0.0064 -0.0023 -0.0060 + 0.0032 -0.0042 0.0006 0.0037 -0.0050 + -0.0044 + ( 60.02%) -0.7747* H 16 s( 99.89%)p 0.00( 0.11%) + -0.9994 0.0017 0.0001 -0.0194 0.0197 + -0.0193 + 82. (0.02345) BD*( 1) C 10- H 17 + ( 40.52%) 0.6365* C 10 s( 24.77%)p 3.03( 75.12%)d 0.00( 0.10%) + f 0.00( 0.01%) + 0.0000 -0.4975 0.0138 -0.0001 -0.0001 + 0.1853 -0.0018 0.0037 -0.1927 0.0009 + -0.0019 -0.8244 -0.0102 -0.0005 0.0036 + 0.0001 0.0050 -0.0039 -0.0104 -0.0002 + -0.0018 -0.0010 -0.0285 -0.0002 -0.0058 + 0.0041 -0.0052 -0.0007 -0.0004 -0.0048 + -0.0034 + ( 59.48%) -0.7712* H 17 s( 99.89%)p 0.00( 0.11%) + -0.9995 0.0034 0.0001 -0.0083 0.0079 + 0.0309 + 83. (0.00353) RY ( 1)Br 1 s( 0.00%)p 1.00( 30.03%)d 2.23( 66.95%) + f 0.10( 3.02%) + 0.0000 0.0000 0.0000 0.0000 0.0009 + -0.0001 0.0000 0.0000 0.0000 -0.0048 + 0.0013 0.0000 0.0000 -0.0001 0.0067 + -0.0021 0.0000 0.0000 -0.0020 0.5399 + -0.0935 0.0000 -0.0110 0.0010 0.0002 + 0.0000 -0.7242 -0.0625 0.0187 0.0000 + 0.3736 0.0247 -0.0111 0.0000 -0.0009 + -0.0013 -0.0006 0.0000 -0.0178 -0.0021 + 0.0004 -0.1147 0.0049 -0.0035 0.0746 + -0.1071 0.0010 0.0016 + 84. (0.00112) RY ( 2)Br 1 s( 0.00%)p 1.00( 39.05%)d 1.44( 56.06%) + f 0.13( 4.88%) + 0.0000 0.0000 0.0000 0.0000 0.0001 + 0.0007 0.0000 0.0000 -0.0001 -0.2867 + 0.0239 0.0000 0.0000 0.0007 -0.5524 + 0.0512 0.0000 0.0000 0.0000 0.0051 + -0.0005 0.0000 0.4109 0.0367 -0.0177 + 0.0000 -0.0016 -0.0002 -0.0001 0.0000 + 0.0091 -0.0017 -0.0005 0.0000 0.6219 + -0.0514 -0.0259 0.0000 -0.0029 -0.0031 + 0.0001 -0.0009 0.0283 0.0492 -0.0023 + -0.0032 -0.2124 -0.0216 + 85. (0.00022) RY ( 3)Br 1 s( 46.54%)p 0.14( 6.33%)d 0.90( 41.77%) + f 0.12( 5.36%) + 0.0000 0.0000 0.0000 -0.0055 0.6820 + 0.0168 0.0000 0.0000 0.0310 -0.1129 + -0.1880 0.0000 0.0000 -0.0165 0.0301 + 0.1141 0.0000 0.0000 0.0004 -0.0005 + -0.0028 0.0000 -0.3446 0.1612 -0.0501 + 0.0000 0.0062 0.0042 0.0017 0.0000 + 0.0216 0.0106 0.0003 0.0000 0.2016 + 0.1037 0.0321 0.0000 0.4308 0.1772 + -0.0222 -0.0035 -0.0929 0.0448 -0.0061 + -0.0032 -0.0234 0.2058 + 86. (0.00015) RY ( 4)Br 1 s( 0.02%)p99.99( 68.35%)d99.99( 30.70%) + f51.18( 0.92%) + 0.0000 0.0000 0.0000 0.0126 0.0032 + -0.0036 0.0000 0.0000 -0.0548 0.7168 + -0.0448 0.0000 0.0000 0.0289 -0.4046 + 0.0088 0.0000 0.0000 -0.0007 0.0101 + 0.0003 0.0000 0.2624 0.1173 0.0350 + 0.0000 -0.0149 -0.0005 -0.0016 0.0000 + 0.0007 -0.0050 -0.0001 0.0000 -0.2043 + 0.0227 -0.0384 0.0000 0.4217 -0.0116 + 0.0356 -0.0025 -0.0725 0.0409 0.0009 + 0.0001 -0.0023 0.0479 + 87. (0.00012) RY ( 5)Br 1 s( 0.01%)p30.39( 0.32%)d99.99( 94.88%) + f99.99( 4.79%) + 0.0000 0.0000 0.0000 -0.0002 0.0102 + 0.0019 0.0000 0.0000 0.0010 -0.0105 + 0.0005 0.0000 0.0000 -0.0006 0.0060 + -0.0070 0.0000 0.0000 0.0000 -0.0482 + 0.0269 0.0000 -0.0091 0.0051 -0.0032 + 0.0000 -0.4109 -0.2641 -0.0445 0.0000 + -0.7345 -0.4059 -0.0569 0.0000 0.0158 + 0.0055 -0.0008 0.0000 0.0170 0.0081 + -0.0001 0.0034 -0.0013 0.0045 0.1781 + 0.1268 -0.0042 0.0047 + 88. (0.00004) RY ( 6)Br 1 s( 1.49%)p14.25( 21.26%)d48.72( 72.70%) + f 3.05( 4.55%) + 89. (0.00002) RY ( 7)Br 1 s( 26.98%)p 0.24( 6.39%)d 2.36( 63.62%) + f 0.11( 3.02%) + 90. (0.00001) RY ( 8)Br 1 s( 0.02%)p99.99( 35.50%)d99.99( 58.90%) + f99.99( 5.58%) + 91. (0.00001) RY ( 9)Br 1 s( 0.09%)p99.99( 41.95%)d99.99( 52.40%) + f64.79( 5.57%) + 92. (0.00001) RY (10)Br 1 s( 4.70%)p 2.31( 10.87%)d17.79( 83.69%) + f 0.16( 0.73%) + 93. (0.00000) RY (11)Br 1 s( 5.08%)p11.20( 56.86%)d 4.21( 21.36%) + f 3.29( 16.71%) + 94. (0.00000) RY (12)Br 1 s( 21.57%)p 1.34( 28.82%)d 1.07( 23.05%) + f 1.23( 26.56%) + 95. (0.00000) RY (13)Br 1 s( 7.31%)p 1.98( 14.50%)d 8.26( 60.41%) + f 2.43( 17.77%) + 96. (0.00000) RY (14)Br 1 s( 6.17%)p 1.25( 7.74%)d 4.09( 25.23%) + f 9.87( 60.87%) + 97. (0.00000) RY (15)Br 1 s( 18.61%)p 0.39( 7.34%)d 2.84( 52.82%) + f 1.14( 21.23%) + 98. (0.00000) RY (16)Br 1 s( 0.25%)p99.99( 54.49%)d99.99( 41.98%) + f13.03( 3.28%) + 99. (0.00000) RY (17)Br 1 s( 0.02%)p99.99( 7.50%)d99.99( 66.94%) + f99.99( 25.53%) + 100. (0.00000) RY (18)Br 1 s( 0.03%)p 9.04( 0.26%)d99.99( 40.84%) + f99.99( 58.87%) + 101. (0.00000) RY (19)Br 1 s( 15.82%)p 0.42( 6.62%)d 3.49( 55.23%) + f 1.41( 22.33%) + 102. (0.00000) RY (20)Br 1 s( 0.03%)p99.99( 41.23%)d99.99( 42.26%) + f99.99( 16.48%) + 103. (0.00000) RY (21)Br 1 s( 9.08%)p 0.66( 6.00%)d 6.83( 62.06%) + f 2.52( 22.86%) + 104. (0.00000) RY (22)Br 1 s( 8.90%)p 2.46( 21.88%)d 6.98( 62.10%) + f 0.80( 7.12%) + 105. (0.00000) RY (23)Br 1 s( 0.00%)p 1.00( 0.64%)d62.05( 39.51%) + f93.99( 59.85%) + 106. (0.00000) RY (24)Br 1 s( 0.03%)p99.99( 22.57%)d99.99( 18.00%) + f99.99( 59.40%) + 107. (0.00000) RY (25)Br 1 s( 0.17%)p 0.65( 0.11%)d99.99( 90.88%) + f51.60( 8.84%) + 108. (0.00000) RY (26)Br 1 s( 11.31%)p 1.01( 11.41%)d 4.95( 56.01%) + f 1.88( 21.28%) + 109. (0.00000) RY (27)Br 1 s( 11.85%)p 0.70( 8.33%)d 0.90( 10.69%) + f 5.83( 69.12%) + 110. (0.00000) RY (28)Br 1 s( 3.46%)p10.02( 34.68%)d 4.28( 14.80%) + f13.59( 47.06%) + 111. (0.00000) RY (29)Br 1 s( 0.00%)p 1.00( 2.02%)d31.04( 62.55%) + f17.58( 35.43%) + 112. (0.00000) RY (30)Br 1 s( 0.39%)p18.73( 7.30%)d80.41( 31.36%) + f99.99( 60.94%) + 113. (0.00507) RY ( 1) C 2 s( 2.83%)p32.47( 91.74%)d 1.89( 5.34%) + f 0.03( 0.09%) + 0.0000 0.0057 0.1354 -0.0977 0.0184 + 0.0180 -0.8307 -0.0698 -0.0089 0.4704 + 0.0241 0.0008 -0.0128 -0.0033 0.0135 + -0.1815 -0.0015 -0.0020 0.0052 0.0007 + 0.0009 0.1250 0.0673 0.0097 0.0006 + 0.0179 -0.0080 -0.0002 0.0002 -0.0050 + 0.0226 + 114. (0.00462) RY ( 2) C 2 s( 0.06%)p99.99( 89.77%)d99.99( 9.60%) + f 9.66( 0.56%) + 0.0000 0.0012 0.0187 -0.0153 -0.0001 + 0.0182 0.4701 -0.0085 0.0346 0.8214 + -0.0142 0.0000 -0.0133 -0.0017 0.1656 + -0.0179 -0.0035 0.0013 0.0090 0.0022 + 0.2546 -0.0548 0.0174 -0.0073 0.0000 + 0.0014 0.0123 0.0005 0.0012 0.0740 + 0.0034 + 115. (0.00275) RY ( 3) C 2 s( 0.00%)p 1.00( 46.25%)d 1.15( 53.13%) + f 0.01( 0.62%) + 0.0000 -0.0001 -0.0036 0.0045 -0.0011 + 0.0001 -0.0040 -0.0007 0.0002 0.0161 + -0.0005 -0.0061 0.6796 0.0175 0.0086 + -0.0017 0.6523 -0.0119 -0.3226 0.0352 + 0.0043 0.0002 0.0131 -0.0005 -0.0677 + 0.0026 -0.0012 0.0282 -0.0282 0.0025 + 0.0017 + 116. (0.00057) RY ( 4) C 2 s( 61.72%)p 0.18( 11.42%)d 0.37( 22.95%) + f 0.06( 3.91%) + 0.0000 0.0164 0.6089 -0.4955 -0.0269 + 0.0149 0.0950 0.2157 -0.0037 -0.1738 + -0.1642 0.0026 0.0034 -0.0344 0.3731 + -0.0445 0.0542 0.0501 0.1176 0.0788 + 0.0889 0.1560 0.1587 -0.0734 0.0057 + 0.0985 -0.1067 0.0163 0.0016 -0.0257 + 0.1307 + 117. (0.00053) RY ( 5) C 2 s( 5.11%)p 2.60( 13.26%)d14.21( 72.57%) + f 1.77( 9.06%) + 0.0000 0.0070 0.2002 -0.1034 -0.0153 + -0.0037 0.1662 0.1607 -0.0129 0.2269 + 0.1646 0.0024 0.0169 -0.0094 -0.4050 + 0.0059 0.0577 0.0650 0.1491 0.1125 + -0.7131 0.0041 0.0927 -0.0454 -0.0017 + 0.0667 0.0780 0.0110 0.0066 -0.2827 + -0.0036 + 118. (0.00049) RY ( 6) C 2 s( 2.83%)p 1.02( 2.88%)d32.81( 92.72%) + f 0.56( 1.57%) + 0.0000 0.0044 0.1428 -0.0884 -0.0055 + 0.0017 0.0532 0.0848 -0.0034 0.0254 + -0.0060 -0.0071 -0.1248 -0.0501 -0.0413 + -0.0170 -0.2047 -0.2734 -0.7250 -0.5126 + -0.1241 0.0288 0.0617 -0.0105 -0.0003 + 0.0394 -0.0040 -0.0492 -0.0791 -0.0680 + 0.0287 + 119. (0.00030) RY ( 7) C 2 s( 0.10%)p99.99( 69.26%)d99.99( 20.68%) + f99.19( 9.96%) + 0.0000 0.0025 0.0297 0.0009 -0.0107 + 0.0033 0.0165 0.0493 -0.0010 0.0004 + -0.0614 -0.0133 0.4222 0.7126 -0.0312 + -0.0943 -0.4091 -0.1530 0.0687 -0.0132 + -0.0114 0.0086 0.0271 -0.0164 -0.0001 + 0.0445 -0.0110 -0.1756 0.2540 0.0264 + 0.0375 + 120. (0.00025) RY ( 8) C 2 s( 0.26%)p51.94( 13.58%)d99.99( 59.63%) + f99.99( 26.53%) + 0.0000 0.0039 0.0471 -0.0084 -0.0175 + 0.0109 0.0266 -0.0723 0.0054 -0.0383 + -0.3481 0.0013 -0.0405 -0.0734 -0.1066 + -0.5255 0.0394 0.0149 -0.0025 0.0105 + -0.1836 -0.5160 0.0717 -0.0422 -0.0016 + 0.1523 0.0727 0.0161 -0.0173 0.4752 + 0.1022 + 121. (0.00019) RY ( 9) C 2 s( 11.04%)p 1.67( 18.50%)d 5.12( 56.56%) + f 1.26( 13.90%) + 0.0000 -0.0086 0.2663 -0.1981 -0.0141 + -0.0147 -0.0822 -0.3011 0.0101 0.0094 + 0.2845 -0.0015 0.0405 0.0671 0.2409 + 0.3834 -0.0463 -0.0214 -0.0212 -0.0101 + -0.1700 -0.5075 -0.2446 0.1057 -0.0086 + -0.2817 0.1617 -0.0203 0.0196 0.1519 + -0.0981 + 122. (0.00008) RY (10) C 2 s( 7.61%)p 0.87( 6.64%)d 9.41( 71.63%) + f 1.85( 14.11%) + 123. (0.00005) RY (11) C 2 s( 3.42%)p20.74( 70.98%)d 3.44( 11.76%) + f 4.04( 13.84%) + 124. (0.00002) RY (12) C 2 s( 0.23%)p99.99( 39.26%)d99.99( 46.86%) + f58.70( 13.65%) + 125. (0.00002) RY (13) C 2 s( 10.76%)p 0.05( 0.52%)d 6.96( 74.92%) + f 1.28( 13.80%) + 126. (0.00001) RY (14) C 2 s( 54.97%)p 0.10( 5.70%)d 0.46( 25.33%) + f 0.25( 14.00%) + 127. (0.00001) RY (15) C 2 s( 7.47%)p 8.34( 62.27%)d 3.38( 25.25%) + f 0.67( 5.01%) + 128. (0.00000) RY (16) C 2 s( 17.23%)p 0.16( 2.75%)d 2.29( 39.43%) + f 2.36( 40.60%) + 129. (0.00000) RY (17) C 2 s( 8.57%)p 0.28( 2.42%)d 7.32( 62.75%) + f 3.07( 26.27%) + 130. (0.00000) RY (18) C 2 s( 45.82%)p 0.02( 0.77%)d 0.38( 17.59%) + f 0.78( 35.81%) + 131. (0.00000) RY (19) C 2 s( 23.52%)p 0.05( 1.14%)d 2.88( 67.82%) + f 0.32( 7.51%) + 132. (0.00000) RY (20) C 2 s( 16.47%)p 0.04( 0.69%)d 2.55( 41.97%) + f 2.48( 40.88%) + 133. (0.00000) RY (21) C 2 s( 0.42%)p56.85( 23.62%)d99.99( 51.18%) + f59.64( 24.78%) + 134. (0.00000) RY (22) C 2 s( 0.21%)p57.34( 11.85%)d 9.96( 2.06%) + f99.99( 85.89%) + 135. (0.00000) RY (23) C 2 s( 13.89%)p 0.19( 2.61%)d 0.73( 10.07%) + f 5.29( 73.42%) + 136. (0.00000) RY (24) C 2 s( 5.41%)p 1.55( 8.38%)d 4.06( 21.99%) + f11.86( 64.22%) + 137. (0.00000) RY (25) C 2 s( 0.19%)p15.36( 2.91%)d21.12( 4.00%) + f99.99( 92.89%) + 138. (0.00000) RY (26) C 2 s( 0.08%)p17.56( 1.37%)d99.99( 31.70%) + f99.99( 66.85%) + 139. (0.00533) RY ( 1) C 3 s( 4.26%)p20.43( 87.08%)d 1.99( 8.50%) + f 0.04( 0.16%) + 0.0000 0.0102 0.1955 -0.0655 -0.0033 + -0.0061 -0.0243 -0.0401 0.0326 -0.9312 + -0.0145 -0.0001 0.0077 0.0012 0.0194 + -0.0478 -0.0016 0.0018 0.0026 -0.0038 + 0.0510 0.2721 -0.0664 -0.0357 -0.0009 + 0.0048 0.0304 -0.0009 -0.0002 -0.0147 + -0.0204 + 140. (0.00366) RY ( 2) C 3 s( 0.29%)p99.99( 95.89%)d 4.91( 1.40%) + f 8.48( 2.42%) + 0.0000 -0.0024 0.0534 0.0001 0.0029 + 0.0251 0.9786 0.0142 0.0010 -0.0096 + -0.0067 -0.0002 0.0156 -0.0013 0.0706 + 0.0867 0.0033 -0.0011 -0.0043 0.0012 + 0.0037 0.0327 -0.0197 -0.0059 -0.0008 + -0.0271 0.0010 0.0016 0.0020 0.1496 + 0.0336 + 141. (0.00138) RY ( 3) C 3 s( 0.38%)p99.99( 89.19%)d23.34( 8.88%) + f 4.07( 1.55%) + 0.0000 0.0005 0.0607 -0.0106 0.0005 + -0.0011 0.0116 -0.0019 -0.0001 0.0104 + 0.0040 -0.0021 -0.9279 0.1751 0.0188 + -0.0019 -0.0859 0.0361 0.2749 -0.0584 + 0.0224 0.0098 0.0107 0.0064 0.0437 + -0.0012 0.0004 -0.1148 -0.0178 0.0040 + 0.0069 + 142. (0.00074) RY ( 4) C 3 s( 50.74%)p 0.27( 13.62%)d 0.67( 33.98%) + f 0.03( 1.66%) + 0.0000 0.0062 0.7062 -0.0928 -0.0096 + -0.0302 -0.0781 0.2875 0.0030 0.2018 + -0.0173 0.0007 0.0740 -0.0072 0.4432 + -0.0345 -0.0304 0.0277 0.0108 -0.0124 + 0.2264 0.1840 0.2144 0.0954 -0.0069 + -0.0549 0.0155 0.0049 0.0009 0.0042 + 0.1150 + 143. (0.00045) RY ( 5) C 3 s( 12.34%)p 3.02( 37.28%)d 3.96( 48.82%) + f 0.13( 1.56%) + 0.0000 0.0043 0.3314 -0.1161 -0.0044 + 0.0253 0.0387 -0.5754 0.0034 0.1256 + -0.0810 0.0021 0.1216 0.0495 -0.4602 + -0.0835 -0.2771 0.3529 0.1498 -0.1009 + 0.1432 0.0831 0.0814 0.0385 -0.0267 + 0.0982 -0.0017 -0.0111 0.0067 -0.0521 + 0.0489 + 144. (0.00044) RY ( 6) C 3 s( 6.11%)p 2.21( 13.48%)d13.01( 79.54%) + f 0.14( 0.86%) + 0.0000 0.0024 0.2345 -0.0781 -0.0029 + 0.0136 0.0167 -0.3036 0.0019 0.0820 + -0.0684 -0.0031 -0.1525 -0.0867 -0.2477 + -0.0427 0.4890 -0.6211 -0.2464 0.1621 + 0.1012 0.0729 0.0639 0.0276 0.0425 + 0.0553 0.0017 0.0210 -0.0084 -0.0394 + 0.0415 + 145. (0.00030) RY ( 7) C 3 s( 0.02%)p99.99( 5.64%)d99.99( 92.66%) + f77.82( 1.68%) + 0.0000 0.0000 0.0141 -0.0039 -0.0002 + 0.0000 0.0010 -0.0051 0.0008 0.0001 + -0.0037 0.0166 -0.2332 0.0419 -0.0031 + -0.0072 -0.1676 0.3546 -0.7983 0.3673 + 0.0045 0.0085 0.0180 0.0098 0.0524 + 0.0018 0.0022 0.1184 -0.0020 -0.0013 + 0.0044 + 146. (0.00027) RY ( 8) C 3 s( 3.94%)p 7.26( 28.59%)d16.51( 65.04%) + f 0.62( 2.43%) + 0.0000 -0.0075 0.1865 0.0189 0.0648 + -0.0225 -0.0426 -0.3487 0.0100 -0.0056 + -0.4023 -0.0004 -0.0024 -0.0041 0.3662 + -0.0668 -0.0033 -0.0068 -0.0036 0.0003 + -0.6906 -0.1457 -0.1069 -0.0464 0.0028 + -0.0029 -0.0826 -0.0005 0.0027 0.1125 + 0.0691 + 147. (0.00022) RY ( 9) C 3 s( 7.39%)p 5.20( 38.39%)d 6.17( 45.60%) + f 1.17( 8.62%) + 0.0000 -0.0053 0.2422 -0.1131 0.0490 + 0.0250 0.0506 0.5647 0.0097 -0.0056 + -0.2485 -0.0003 -0.0035 -0.0052 -0.5398 + 0.0889 -0.0051 0.0155 0.0069 -0.0050 + -0.3924 -0.0338 -0.0330 -0.0120 0.0008 + 0.0525 -0.0421 -0.0051 -0.0028 -0.2772 + 0.0695 + 148. (0.00004) RY (10) C 3 s( 13.05%)p 0.17( 2.24%)d 3.79( 49.49%) + f 2.70( 35.21%) + 149. (0.00002) RY (11) C 3 s( 12.96%)p 0.61( 7.91%)d 1.09( 14.18%) + f 5.01( 64.96%) + 150. (0.00001) RY (12) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 3.92%) + f99.99( 96.05%) + 151. (0.00001) RY (13) C 3 s( 18.13%)p 2.23( 40.43%)d 1.79( 32.38%) + f 0.50( 9.05%) + 152. (0.00001) RY (14) C 3 s( 13.57%)p 1.28( 17.33%)d 2.86( 38.80%) + f 2.23( 30.30%) + 153. (0.00001) RY (15) C 3 s( 45.35%)p 0.11( 4.83%)d 0.10( 4.36%) + f 1.00( 45.46%) + 154. (0.00000) RY (16) C 3 s( 0.04%)p99.99( 7.31%)d99.99( 84.71%) + f99.99( 7.95%) + 155. (0.00000) RY (17) C 3 s( 0.60%)p12.08( 7.31%)d85.07( 51.44%) + f67.24( 40.65%) + 156. (0.00000) RY (18) C 3 s( 58.79%)p 0.11( 6.31%)d 0.17( 9.75%) + f 0.43( 25.15%) + 157. (0.00000) RY (19) C 3 s( 2.29%)p 5.71( 13.07%)d34.64( 79.35%) + f 2.31( 5.29%) + 158. (0.00000) RY (20) C 3 s( 8.63%)p 0.03( 0.26%)d 8.87( 76.57%) + f 1.68( 14.54%) + 159. (0.00000) RY (21) C 3 s( 0.10%)p14.41( 1.41%)d99.99( 34.56%) + f99.99( 63.92%) + 160. (0.00000) RY (22) C 3 s( 15.20%)p 0.14( 2.10%)d 0.07( 1.00%) + f 5.37( 81.70%) + 161. (0.00000) RY (23) C 3 s( 12.51%)p 0.12( 1.52%)d 1.87( 23.39%) + f 5.00( 62.58%) + 162. (0.00000) RY (24) C 3 s( 2.64%)p 1.28( 3.39%)d31.09( 82.10%) + f 4.50( 11.87%) + 163. (0.00000) RY (25) C 3 s( 1.46%)p 6.15( 8.98%)d 9.40( 13.74%) + f51.87( 75.82%) + 164. (0.00000) RY (26) C 3 s( 9.37%)p 7.15( 66.93%)d 1.64( 15.38%) + f 0.89( 8.32%) + 165. (0.00442) RY ( 1) C 4 s( 0.34%)p99.99( 94.89%)d13.35( 4.55%) + f 0.64( 0.22%) + 0.0000 -0.0081 0.0483 -0.0315 0.0036 + -0.0051 -0.7462 -0.0356 0.0391 0.6193 + 0.0757 -0.0014 -0.0011 0.0036 -0.0601 + -0.0871 0.0061 -0.0051 0.0111 0.0032 + 0.1659 0.0738 -0.0330 -0.0051 -0.0012 + 0.0064 0.0273 -0.0004 -0.0001 -0.0309 + -0.0209 + 166. (0.00393) RY ( 2) C 4 s( 3.75%)p24.38( 91.42%)d 1.23( 4.62%) + f 0.06( 0.22%) + 0.0000 0.0113 0.1782 -0.0738 0.0133 + -0.0216 0.6094 0.0869 -0.0007 0.7287 + 0.0592 -0.0023 -0.0143 0.0000 -0.0428 + 0.1566 0.0114 -0.0071 0.0191 0.0095 + 0.0781 -0.1000 0.0523 0.0192 -0.0003 + -0.0036 -0.0114 -0.0005 0.0015 0.0357 + 0.0272 + 167. (0.00242) RY ( 3) C 4 s( 0.00%)p 1.00( 62.01%)d 0.60( 37.43%) + f 0.01( 0.55%) + 0.0000 0.0000 0.0007 0.0001 0.0012 + -0.0003 0.0091 -0.0012 0.0000 0.0218 + 0.0007 0.0011 0.7816 0.0927 0.0010 + 0.0042 -0.5182 -0.0265 -0.3224 -0.0321 + 0.0070 -0.0034 0.0058 0.0005 -0.0682 + -0.0010 -0.0010 0.0004 0.0297 -0.0005 + -0.0004 + 168. (0.00103) RY ( 4) C 4 s( 54.24%)p 0.13( 7.14%)d 0.66( 35.68%) + f 0.05( 2.93%) + 0.0000 0.0022 0.6577 -0.3313 -0.0035 + 0.0270 -0.0572 -0.0684 -0.0120 -0.0490 + 0.2332 -0.0025 0.0651 0.0400 0.1252 + -0.2290 0.0437 -0.0476 0.0843 0.0375 + -0.5221 0.0169 -0.0522 0.0187 -0.0129 + 0.0209 0.0340 -0.0099 0.0071 0.1650 + 0.0138 + 169. (0.00064) RY ( 5) C 4 s( 27.48%)p 0.49( 13.53%)d 2.01( 55.09%) + f 0.14( 3.90%) + 0.0000 0.0025 0.4035 -0.3336 -0.0251 + -0.0010 0.0271 0.2221 0.0094 -0.1975 + -0.2148 -0.0005 -0.0028 -0.0044 -0.5328 + -0.1019 -0.0180 -0.0163 0.0111 0.0278 + 0.4843 0.1163 -0.0793 0.0284 0.0012 + 0.0402 -0.0481 0.0054 -0.0008 -0.1841 + 0.0338 + 170. (0.00054) RY ( 6) C 4 s( 1.12%)p35.55( 39.69%)d51.16( 57.11%) + f 1.87( 2.08%) + 0.0000 0.0011 0.1040 0.0055 -0.0177 + 0.0041 -0.0069 -0.0076 -0.0010 0.0079 + 0.0458 0.0073 -0.4598 -0.4280 -0.0154 + -0.0526 -0.4330 0.1971 -0.5561 -0.1682 + -0.0623 -0.0060 -0.0054 0.0179 0.0768 + 0.0135 0.0060 0.1037 0.0296 0.0513 + 0.0217 + 171. (0.00039) RY ( 7) C 4 s( 0.32%)p16.31( 5.21%)d99.99( 91.32%) + f 9.87( 3.15%) + 0.0000 -0.0006 0.0526 -0.0205 0.0023 + 0.0021 0.0033 -0.0035 0.0010 -0.0001 + -0.0146 0.0050 0.1544 0.1673 0.0154 + -0.0180 0.5467 0.3451 -0.4141 -0.5673 + 0.0288 -0.0112 -0.0058 0.0174 -0.0399 + 0.0025 -0.0031 -0.1641 0.0548 -0.0003 + 0.0004 + 172. (0.00023) RY ( 8) C 4 s( 2.13%)p12.66( 27.02%)d25.99( 55.45%) + f 7.22( 15.40%) + 0.0000 -0.0154 -0.0274 0.1400 0.0275 + 0.0119 0.0762 0.4932 0.0177 0.0852 + -0.1156 -0.0004 -0.0042 -0.0009 0.2045 + -0.1032 0.0026 0.0028 -0.0227 0.0051 + -0.1919 0.6465 -0.1818 0.1167 -0.0067 + 0.1382 0.1602 -0.0021 0.0020 -0.2532 + -0.2123 + 173. (0.00017) RY ( 9) C 4 s( 1.71%)p32.39( 55.30%)d18.41( 31.42%) + f 6.78( 11.57%) + 0.0000 0.0209 0.1280 0.0152 -0.0032 + -0.0268 -0.0968 -0.1103 -0.0130 0.0896 + -0.7211 0.0009 0.0065 -0.0508 -0.0792 + 0.2895 0.0116 -0.0203 -0.0073 -0.0132 + -0.3435 0.1622 0.2565 -0.1151 -0.0104 + -0.2652 -0.1446 -0.0031 0.0298 -0.0022 + 0.1529 + 174. (0.00011) RY (10) C 4 s( 13.00%)p 1.15( 14.97%)d 5.11( 66.35%) + f 0.44( 5.69%) + 0.0000 -0.0203 0.3033 0.1884 -0.0454 + 0.0330 -0.0039 -0.1448 0.0235 -0.0117 + -0.3541 -0.0009 -0.0189 0.0343 0.5494 + -0.0025 -0.0382 0.0052 0.0191 0.0305 + 0.3168 -0.1663 -0.4220 0.2296 0.0097 + 0.0923 0.0073 0.0039 -0.0274 0.0048 + 0.2177 + 175. (0.00009) RY (11) C 4 s( 3.08%)p14.41( 44.44%)d 8.28( 25.52%) + f 8.74( 26.96%) + 176. (0.00005) RY (12) C 4 s( 27.05%)p 0.33( 8.91%)d 1.11( 29.99%) + f 1.26( 34.05%) + 177. (0.00003) RY (13) C 4 s( 2.40%)p15.42( 37.08%)d 4.00( 9.63%) + f21.16( 50.88%) + 178. (0.00002) RY (14) C 4 s( 1.91%)p 9.01( 17.20%)d24.53( 46.83%) + f17.84( 34.06%) + 179. (0.00001) RY (15) C 4 s( 53.84%)p 0.03( 1.51%)d 0.53( 28.49%) + f 0.30( 16.15%) + 180. (0.00001) RY (16) C 4 s( 3.04%)p 7.21( 21.92%)d 8.39( 25.50%) + f16.29( 49.54%) + 181. (0.00000) RY (17) C 4 s( 3.48%)p 0.75( 2.60%)d17.75( 61.76%) + f 9.24( 32.16%) + 182. (0.00000) RY (18) C 4 s( 4.64%)p 1.14( 5.28%)d14.34( 66.59%) + f 5.06( 23.49%) + 183. (0.00000) RY (19) C 4 s( 4.56%)p 0.76( 3.46%)d16.28( 74.28%) + f 3.88( 17.69%) + 184. (0.00000) RY (20) C 4 s( 0.82%)p 4.54( 3.72%)d59.45( 48.76%) + f56.93( 46.69%) + 185. (0.00000) RY (21) C 4 s( 46.69%)p 0.03( 1.19%)d 0.20( 9.39%) + f 0.92( 42.73%) + 186. (0.00000) RY (22) C 4 s( 0.15%)p99.99( 17.66%)d99.99( 24.38%) + f99.99( 57.80%) + 187. (0.00000) RY (23) C 4 s( 2.45%)p 0.37( 0.91%)d 3.71( 9.06%) + f35.81( 87.58%) + 188. (0.00000) RY (24) C 4 s( 37.24%)p 0.01( 0.38%)d 0.49( 18.34%) + f 1.18( 44.04%) + 189. (0.00000) RY (25) C 4 s( 2.57%)p 7.15( 18.37%)d 7.51( 19.29%) + f23.25( 59.77%) + 190. (0.00000) RY (26) C 4 s( 2.20%)p 2.15( 4.73%)d28.47( 62.59%) + f13.87( 30.48%) + 191. (0.00341) RY ( 1) I 5 s( 0.00%)p 1.00( 38.93%)d 1.31( 51.12%) + f 0.26( 9.95%) + 0.0000 0.0000 -0.0007 0.0015 0.0016 + -0.0003 0.0000 0.0000 -0.0036 0.0040 + -0.0007 0.0000 0.0000 0.0073 0.0028 + -0.0004 0.0000 0.0044 0.6126 -0.1177 + -0.0006 0.0000 0.0098 0.0019 0.0000 + 0.6342 0.0472 0.0000 0.3261 -0.0182 + 0.0000 0.0056 0.0038 0.0000 0.0035 + 0.0054 -0.1958 0.0157 -0.0019 -0.0004 + -0.0009 -0.0005 0.1205 -0.0113 0.2145 + -0.0146 -0.0047 0.0007 0.0047 -0.0006 + 192. (0.00085) RY ( 2) I 5 s( 0.64%)p67.66( 43.20%)d65.76( 41.99%) + f22.21( 14.18%) + 0.0000 -0.0005 0.0794 0.0073 0.0055 + -0.0004 0.0000 -0.0026 0.3727 -0.0207 + -0.0031 0.0000 -0.0063 -0.5397 0.0362 + 0.0036 0.0000 0.0000 0.0049 0.0001 + 0.0000 0.0000 -0.2833 0.0482 0.0000 + 0.0011 -0.0022 0.0000 0.0068 -0.0003 + 0.0000 0.5739 -0.0843 0.0000 0.0099 + -0.0261 -0.0020 0.0001 -0.0462 0.0013 + 0.0827 -0.0027 -0.0025 0.0005 0.0036 + -0.0001 0.3614 -0.0090 0.0460 -0.0031 + 193. (0.00038) RY ( 3) I 5 s( 41.29%)p 0.77( 31.94%)d 0.55( 22.87%) + f 0.09( 3.90%) + 0.0000 -0.0108 0.6416 0.0315 0.0112 + -0.0002 0.0000 -0.0570 0.3501 0.1859 + -0.0044 0.0000 -0.0407 0.3889 0.0764 + -0.0024 0.0000 0.0009 0.0115 -0.0095 + 0.0000 0.0000 0.3125 0.0584 0.0000 + -0.0101 0.0036 0.0000 -0.0286 -0.0179 + 0.0000 0.2575 0.0854 0.0000 0.1718 + 0.1525 0.0090 -0.0015 -0.0043 -0.0336 + 0.0069 -0.0241 0.0018 -0.0014 -0.0054 + 0.0001 -0.0886 0.0083 0.1701 0.0159 + 194. (0.00014) RY ( 4) I 5 s( 0.64%)p54.23( 34.93%)d85.67( 55.18%) + f14.35( 9.25%) + 0.0000 0.0052 -0.0357 0.0681 0.0223 + -0.0015 0.0000 0.0343 -0.4598 0.1063 + -0.0072 0.0000 0.0188 -0.2722 0.1711 + -0.0052 0.0000 0.0024 0.1389 -0.0485 + -0.0013 0.0000 0.0522 0.1710 0.0000 + -0.0221 0.0038 0.0000 -0.2430 -0.1523 + 0.0000 0.1187 0.1597 0.0000 0.5856 + 0.2337 0.0490 -0.0131 0.1709 -0.0218 + 0.1086 -0.0144 0.0463 -0.0130 -0.0158 + 0.0034 -0.0910 0.0183 0.1756 -0.0786 + 195. (0.00010) RY ( 5) I 5 s( 4.72%)p 2.54( 11.96%)d15.86( 74.85%) + f 1.80( 8.47%) + 0.0000 0.0010 0.2112 0.0497 0.0097 + 0.0016 0.0000 0.0082 -0.0544 0.0549 + -0.0034 0.0000 0.0013 -0.2537 -0.0088 + 0.0052 0.0000 -0.0037 -0.2147 0.0546 + 0.0030 0.0000 0.0485 0.1618 0.0000 + -0.1004 -0.0816 0.0000 0.6303 0.3879 + 0.0000 -0.2785 -0.1374 0.0000 0.2409 + 0.0303 -0.0870 0.0238 0.1264 -0.0165 + -0.0078 0.0167 -0.1896 0.0464 0.0678 + -0.0153 0.0481 -0.0041 0.1101 -0.0509 + 196. (0.00009) RY ( 6) I 5 s( 8.02%)p 1.78( 14.24%)d 8.81( 70.66%) + f 0.88( 7.08%) + 197. (0.00006) RY ( 7) I 5 s( 0.01%)p99.99( 45.74%)d99.99( 44.28%) + f99.99( 9.97%) + 198. (0.00003) RY ( 8) I 5 s( 29.01%)p 0.50( 14.52%)d 1.85( 53.55%) + f 0.10( 2.92%) + 199. (0.00002) RY ( 9) I 5 s( 0.92%)p49.16( 45.35%)d41.05( 37.86%) + f17.20( 15.87%) + 200. (0.00001) RY (10) I 5 s( 7.96%)p 1.49( 11.88%)d 3.09( 24.55%) + f 6.99( 55.62%) + 201. (0.00001) RY (11) I 5 s( 0.01%)p 1.00( 8.37%)d 1.57( 13.12%) + f 9.38( 78.50%) + 202. (0.00001) RY (12) I 5 s( 0.00%)p 1.00( 1.76%)d 9.67( 16.99%) + f46.24( 81.25%) + 203. (0.00001) RY (13) I 5 s( 0.38%)p 3.29( 1.24%)d42.60( 16.04%) + f99.99( 82.35%) + 204. (0.00001) RY (14) I 5 s( 0.36%)p 7.74( 2.76%)d66.95( 23.88%) + f99.99( 73.00%) + 205. (0.00000) RY (15) I 5 s( 2.22%)p 7.05( 15.64%)d25.39( 56.35%) + f11.62( 25.79%) + 206. (0.00000) RY (16) I 5 s( 4.83%)p 3.66( 17.66%)d13.30( 64.20%) + f 2.76( 13.31%) + 207. (0.00000) RY (17) I 5 s( 0.07%)p99.99( 8.60%)d99.99( 47.14%) + f99.99( 44.18%) + 208. (0.00000) RY (18) I 5 s( 5.09%)p 7.72( 39.32%)d 2.27( 11.55%) + f 8.65( 44.04%) + 209. (0.00000) RY (19) I 5 s( 6.50%)p 4.18( 27.16%)d 7.54( 49.02%) + f 2.66( 17.31%) + 210. (0.00000) RY (20) I 5 s( 74.98%)p 0.05( 4.05%)d 0.01( 0.80%) + f 0.27( 20.17%) + 211. (0.00000) RY (21) I 5 s( 1.25%)p10.64( 13.25%)d 0.15( 0.19%) + f68.50( 85.32%) + 212. (0.00000) RY (22) I 5 s( 3.79%)p21.17( 80.16%)d 0.16( 0.62%) + f 4.08( 15.43%) + 213. (0.00000) RY (23) I 5 s( 39.76%)p 0.26( 10.53%)d 0.10( 3.87%) + f 1.15( 45.84%) + 214. (0.00000) RY (24) I 5 s( 6.16%)p 9.70( 59.81%)d 3.72( 22.94%) + f 1.80( 11.09%) + 215. (0.00000) RY (25) I 5 s( 16.59%)p 3.32( 55.13%)d 0.45( 7.41%) + f 1.26( 20.87%) + 216. (0.00000) RY (26) I 5 s( 30.13%)p 0.34( 10.25%)d 0.31( 9.44%) + f 1.67( 50.19%) + 217. (0.00000) RY (27) I 5 s( 5.25%)p10.51( 55.21%)d 4.38( 23.01%) + f 3.15( 16.53%) + 218. (0.00000) RY (28) I 5 s( 6.33%)p 0.84( 5.34%)d 0.67( 4.21%) + f13.29( 84.12%) + 219. (0.00000) RY (29) I 5 s( 3.95%)p 0.57( 2.27%)d14.91( 58.91%) + f 8.82( 34.87%) + 220. (0.00000) RY (30) I 5 s( 7.69%)p 9.76( 75.08%)d 0.44( 3.38%) + f 1.80( 13.84%) + 221. (0.00000) RY (31) I 5 s( 24.91%)p 1.04( 25.82%)d 0.27( 6.77%) + f 1.71( 42.50%) + 222. (0.00000) RY (32) I 5 s( 19.71%)p 1.18( 23.20%)d 0.67( 13.16%) + f 2.23( 43.93%) + 223. (0.00000) RY (33) I 5 s( 16.74%)p 0.70( 11.69%)d 0.05( 0.80%) + f 4.23( 70.77%) + 224. (0.00000) RY (34) I 5 s( 1.83%)p 2.17( 3.97%)d 3.06( 5.61%) + f48.30( 88.58%) + 225. (0.00000) RY (35) I 5 s( 12.76%)p 2.27( 28.91%)d 1.75( 22.27%) + f 2.83( 36.06%) + 226. (0.00000) RY (36) I 5 s( 2.82%)p 2.75( 7.75%)d 7.28( 20.54%) + f24.44( 68.89%) + 227. (0.00000) RY (37) I 5 s( 12.51%)p 1.02( 12.76%)d 1.66( 20.73%) + f 4.32( 54.01%) + 228. (0.00569) RY ( 1) C 6 s( 2.06%)p45.57( 93.91%)d 1.84( 3.80%) + f 0.11( 0.23%) + 0.0000 0.0267 0.1381 0.0259 -0.0127 + -0.0251 -0.9613 0.0978 -0.0068 0.0186 + -0.0507 -0.0025 -0.0426 -0.0005 -0.0399 + 0.1426 0.0225 0.0068 -0.0340 -0.0117 + 0.0882 -0.0785 -0.0164 -0.0016 0.0019 + -0.0100 0.0442 0.0040 0.0019 0.0048 + -0.0126 + 229. (0.00368) RY ( 2) C 6 s( 10.81%)p 6.20( 67.05%)d 1.99( 21.50%) + f 0.06( 0.65%) + 0.0000 -0.0007 0.3278 0.0250 0.0042 + -0.0143 0.0890 0.0898 -0.0219 0.7807 + 0.1651 -0.0115 0.1148 -0.0608 0.0601 + -0.0803 0.2697 0.0066 -0.1885 -0.0271 + 0.2742 -0.1118 0.0734 0.0530 0.0118 + -0.0102 -0.0194 0.0029 0.0099 -0.0606 + 0.0460 + 230. (0.00242) RY ( 3) C 6 s( 3.00%)p 2.03( 6.10%)d30.18( 90.44%) + f 0.16( 0.47%) + 0.0000 0.0002 0.1534 0.0798 0.0073 + -0.0094 0.0094 0.1237 -0.0110 0.1830 + 0.0677 0.0206 0.0432 0.0707 0.0714 + -0.0676 -0.7042 -0.1053 0.5790 0.0266 + 0.2089 -0.0892 -0.0009 0.0160 -0.0376 + -0.0035 -0.0086 -0.0053 -0.0121 -0.0504 + 0.0208 + 231. (0.00169) RY ( 4) C 6 s( 0.82%)p99.99( 89.94%)d10.37( 8.52%) + f 0.87( 0.71%) + 0.0000 0.0008 0.0016 0.0906 0.0035 + -0.0026 0.0541 0.0639 -0.0011 0.1011 + 0.0089 -0.0097 -0.9034 0.2566 -0.0002 + -0.0433 -0.1237 0.1153 -0.1917 0.1175 + 0.0638 -0.0105 0.0060 0.0037 0.0221 + -0.0234 -0.0016 0.0292 -0.0627 -0.0359 + 0.0016 + 232. (0.00150) RY ( 5) C 6 s( 29.05%)p 1.37( 39.70%)d 1.04( 30.13%) + f 0.04( 1.11%) + 0.0000 0.0119 0.5010 0.1985 0.0022 + -0.0356 0.0430 0.3916 0.0117 -0.4585 + 0.1705 -0.0022 0.0277 -0.0174 0.2134 + -0.3247 0.1100 0.0271 -0.0728 -0.0161 + 0.1879 0.2819 0.1175 0.0582 0.0029 + -0.0759 0.0621 0.0038 0.0056 -0.0265 + 0.0277 + 233. (0.00061) RY ( 6) C 6 s( 66.85%)p 0.30( 20.06%)d 0.08( 5.44%) + f 0.11( 7.65%) + 0.0000 -0.0017 0.5959 -0.5599 0.0041 + -0.0111 0.0359 -0.4195 0.0090 -0.1057 + 0.0385 -0.0021 -0.0793 0.0648 -0.1326 + 0.0915 -0.0714 -0.0088 0.0107 0.0655 + -0.0878 -0.0141 0.0903 0.0529 -0.0032 + 0.0773 0.0677 -0.0053 -0.0101 0.1924 + 0.1697 + 234. (0.00038) RY ( 7) C 6 s( 2.82%)p 4.43( 12.47%)d29.88( 84.15%) + f 0.20( 0.56%) + 0.0000 -0.0034 0.1648 -0.0138 -0.0283 + 0.0014 0.0875 0.2580 -0.0005 0.0148 + -0.0607 0.0008 -0.2158 0.0003 0.2729 + 0.4058 0.3876 -0.0532 0.4967 -0.2919 + -0.3067 -0.1440 0.0308 0.0416 0.0230 + 0.0328 -0.0387 0.0028 -0.0373 -0.0162 + -0.0288 + 235. (0.00035) RY ( 8) C 6 s( 3.76%)p 2.67( 10.05%)d22.37( 84.11%) + f 0.55( 2.08%) + 0.0000 -0.0062 0.1799 0.0674 -0.0258 + 0.0015 0.0912 0.2387 -0.0040 -0.0416 + -0.0649 -0.0007 0.1708 -0.0075 0.3404 + 0.3899 -0.3392 0.0501 -0.4620 0.2832 + -0.2700 -0.2951 -0.0342 -0.0283 -0.0151 + 0.0880 -0.0970 0.0004 0.0345 -0.0225 + -0.0417 + 236. (0.00034) RY ( 9) C 6 s( 14.20%)p 4.91( 69.78%)d 0.46( 6.49%) + f 0.67( 9.53%) + 0.0000 -0.0003 0.2770 0.2550 0.0154 + -0.0061 0.0472 -0.1371 0.0053 0.1129 + -0.8144 0.0005 0.0235 -0.0136 -0.0868 + -0.0786 -0.0139 -0.0098 0.0112 0.0158 + -0.1175 0.1879 -0.0145 -0.0338 -0.0080 + -0.0617 0.1320 -0.0060 0.0243 -0.2708 + 0.0079 + 237. (0.00013) RY (10) C 6 s( 27.49%)p 0.44( 12.01%)d 2.11( 58.07%) + f 0.09( 2.43%) + 0.0000 -0.0096 0.2452 0.4632 0.0123 + 0.0116 0.0505 0.0141 0.0144 0.0202 + 0.3411 0.0006 0.0158 -0.0013 -0.6135 + 0.1416 -0.0156 -0.0238 0.0178 0.0000 + -0.3477 -0.0159 -0.2148 -0.1261 -0.0041 + -0.1302 0.0199 -0.0174 0.0516 0.0446 + 0.0450 + 238. (0.00009) RY (11) C 6 s( 1.93%)p 6.80( 13.10%)d30.53( 58.79%) + f13.60( 26.19%) + 239. (0.00009) RY (12) C 6 s( 8.80%)p 2.24( 19.68%)d 6.91( 60.86%) + f 1.21( 10.66%) + 240. (0.00006) RY (13) C 6 s( 7.86%)p 3.50( 27.50%)d 5.79( 45.50%) + f 2.44( 19.14%) + 241. (0.00005) RY (14) C 6 s( 0.42%)p16.82( 7.00%)d99.99( 56.37%) + f87.00( 36.21%) + 242. (0.00002) RY (15) C 6 s( 0.74%)p12.05( 8.94%)d77.70( 57.62%) + f44.09( 32.70%) + 243. (0.00002) RY (16) C 6 s( 1.59%)p10.12( 16.13%)d25.81( 41.15%) + f25.79( 41.13%) + 244. (0.00001) RY (17) C 6 s( 7.93%)p 1.74( 13.77%)d 3.95( 31.36%) + f 5.92( 46.94%) + 245. (0.00001) RY (18) C 6 s( 3.80%)p 8.86( 33.69%)d 9.43( 35.87%) + f 7.01( 26.64%) + 246. (0.00000) RY (19) C 6 s( 15.72%)p 0.26( 4.08%)d 3.39( 53.29%) + f 1.71( 26.91%) + 247. (0.00000) RY (20) C 6 s( 13.37%)p 0.20( 2.74%)d 1.45( 19.34%) + f 4.83( 64.54%) + 248. (0.00000) RY (21) C 6 s( 8.38%)p 0.20( 1.66%)d 2.64( 22.16%) + f 8.09( 67.80%) + 249. (0.00000) RY (22) C 6 s( 54.63%)p 0.12( 6.70%)d 0.49( 26.76%) + f 0.22( 11.90%) + 250. (0.00000) RY (23) C 6 s( 3.06%)p 0.10( 0.30%)d 2.12( 6.48%) + f29.47( 90.17%) + 251. (0.00000) RY (24) C 6 s( 0.80%)p 6.36( 5.06%)d33.66( 26.78%) + f84.69( 67.37%) + 252. (0.00000) RY (25) C 6 s( 1.96%)p 0.44( 0.86%)d21.68( 42.59%) + f27.79( 54.58%) + 253. (0.00000) RY (26) C 6 s( 8.26%)p 2.21( 18.21%)d 2.67( 22.04%) + f 6.24( 51.49%) + 254. (0.00337) RY ( 1) C 7 s( 5.79%)p13.70( 79.28%)d 2.47( 14.28%) + f 0.11( 0.65%) + 0.0000 -0.0059 0.2247 0.0851 0.0080 + -0.0070 -0.0728 -0.0987 0.0063 -0.8768 + 0.0934 -0.0004 0.0156 -0.0019 -0.0182 + -0.1469 -0.0072 0.0024 0.0048 -0.0021 + -0.1375 -0.3190 -0.0024 -0.0123 -0.0002 + 0.0183 0.0454 0.0009 -0.0030 -0.0577 + -0.0273 + 255. (0.00256) RY ( 2) C 7 s( 12.83%)p 6.27( 80.45%)d 0.50( 6.39%) + f 0.03( 0.34%) + 0.0000 -0.0100 0.3565 -0.0321 0.0034 + 0.0055 -0.7949 -0.1157 -0.0093 0.1708 + 0.0255 -0.0085 0.3535 0.0652 0.1036 + -0.1619 -0.0159 0.0057 -0.0471 0.0549 + -0.0489 0.1093 0.0783 0.0305 -0.0242 + -0.0054 0.0044 -0.0110 0.0088 -0.0168 + -0.0479 + 256. (0.00166) RY ( 3) C 7 s( 0.16%)p99.99( 91.69%)d47.27( 7.54%) + f 3.82( 0.61%) + 0.0000 -0.0068 -0.0115 0.0375 0.0034 + -0.0027 -0.3954 0.0462 -0.0052 0.0000 + -0.0134 0.0095 -0.8603 -0.1342 0.0146 + -0.0986 0.0898 0.0727 -0.0123 -0.2098 + 0.0082 0.0786 -0.0409 0.0009 0.0701 + -0.0002 -0.0003 0.0036 0.0214 -0.0265 + -0.0028 + 257. (0.00075) RY ( 4) C 7 s( 53.69%)p 0.67( 35.98%)d 0.14( 7.43%) + f 0.05( 2.91%) + 0.0000 0.0130 0.7198 -0.1358 -0.0133 + 0.0244 0.3867 -0.3882 0.0112 0.1251 + -0.0360 -0.0008 -0.1939 -0.0652 0.1660 + -0.0280 0.0023 -0.0143 -0.0284 0.0045 + -0.0919 0.1563 0.0979 0.0494 0.0174 + 0.0075 0.0042 -0.0032 -0.0048 0.1564 + -0.0648 + 258. (0.00048) RY ( 5) C 7 s( 11.60%)p 0.57( 6.65%)d 6.09( 70.65%) + f 0.96( 11.10%) + 0.0000 -0.0023 0.2720 0.1983 -0.0513 + 0.0050 0.0989 0.1617 0.0005 -0.0664 + -0.1286 0.0016 0.0575 0.0792 -0.3182 + -0.3529 0.1506 -0.0076 0.1321 -0.0136 + 0.5648 0.2799 -0.1867 -0.0907 0.0077 + 0.1143 -0.1127 0.0165 0.0363 -0.2448 + 0.1537 + 259. (0.00042) RY ( 6) C 7 s( 0.23%)p 6.33( 1.46%)d99.99( 97.83%) + f 2.10( 0.48%) + 0.0000 -0.0007 0.0454 -0.0141 -0.0065 + -0.0004 0.0168 0.0191 0.0001 -0.0364 + -0.0453 0.0019 0.0061 0.1024 -0.0539 + 0.0351 -0.7220 0.6081 -0.1651 -0.1952 + 0.1191 0.0571 -0.0192 0.0038 0.0124 + 0.0121 -0.0226 0.0545 -0.0205 -0.0087 + 0.0235 + 260. (0.00032) RY ( 7) C 7 s( 0.88%)p 4.44( 3.89%)d98.34( 86.17%) + f10.35( 9.07%) + 0.0000 -0.0038 0.0638 0.0678 0.0089 + 0.0029 -0.0437 0.1227 -0.0023 0.0459 + -0.0163 0.0126 -0.1073 -0.0887 0.0166 + -0.0292 -0.3074 -0.0063 0.7293 0.4549 + -0.1374 -0.0148 -0.0799 -0.0408 0.0394 + 0.0053 0.0026 0.2466 -0.1581 0.0480 + -0.0315 + 261. (0.00025) RY ( 8) C 7 s( 4.65%)p 4.49( 20.88%)d15.11( 70.19%) + f 0.92( 4.29%) + 0.0000 -0.0066 0.1691 -0.1335 -0.0035 + -0.0003 -0.1123 0.3223 -0.0006 -0.2738 + -0.0627 -0.0039 -0.0235 -0.1135 0.1963 + 0.6371 -0.0646 -0.1888 -0.1028 0.1436 + 0.3350 0.2716 0.0018 -0.0209 -0.0182 + -0.0638 -0.1138 -0.0437 -0.0716 0.0653 + -0.1192 + 262. (0.00022) RY ( 9) C 7 s( 0.26%)p45.43( 11.90%)d99.99( 74.02%) + f52.77( 13.82%) + 0.0000 -0.0059 0.0375 -0.0279 0.0199 + 0.0039 -0.0053 0.0332 -0.0005 -0.0692 + 0.0658 0.0099 0.1329 0.3016 0.1742 + 0.2271 0.3010 0.2373 0.4377 -0.5306 + -0.0661 0.1135 -0.1423 -0.0275 0.1063 + -0.0335 -0.0514 0.2375 0.2001 0.1503 + -0.0642 + 263. (0.00012) RY (10) C 7 s( 15.09%)p 2.04( 30.84%)d 3.18( 48.04%) + f 0.40( 6.03%) + 0.0000 -0.0140 0.1911 0.3375 -0.0162 + 0.0118 0.0270 0.1730 -0.0059 0.1404 + 0.5075 -0.0029 -0.0128 0.0141 0.0211 + 0.0942 -0.0416 -0.0312 -0.2153 0.0513 + -0.2338 -0.0483 -0.5044 -0.3286 0.0183 + 0.0749 -0.1825 -0.0791 -0.0048 0.0847 + 0.0871 + 264. (0.00009) RY (11) C 7 s( 8.88%)p 6.78( 60.22%)d 3.04( 27.02%) + f 0.44( 3.88%) + 265. (0.00006) RY (12) C 7 s( 3.25%)p 3.48( 11.30%)d11.03( 35.85%) + f15.26( 49.59%) + 266. (0.00003) RY (13) C 7 s( 0.65%)p48.15( 31.53%)d49.39( 32.34%) + f54.17( 35.47%) + 267. (0.00003) RY (14) C 7 s( 12.11%)p 1.52( 18.41%)d 1.94( 23.54%) + f 3.80( 45.94%) + 268. (0.00002) RY (15) C 7 s( 33.73%)p 0.17( 5.66%)d 1.07( 35.96%) + f 0.73( 24.66%) + 269. (0.00001) RY (16) C 7 s( 14.83%)p 1.71( 25.31%)d 2.76( 40.93%) + f 1.28( 18.93%) + 270. (0.00001) RY (17) C 7 s( 14.43%)p 2.03( 29.24%)d 2.88( 41.57%) + f 1.02( 14.76%) + 271. (0.00001) RY (18) C 7 s( 5.15%)p 0.57( 2.96%)d14.11( 72.65%) + f 3.74( 19.24%) + 272. (0.00000) RY (19) C 7 s( 4.29%)p 0.94( 4.05%)d 5.39( 23.13%) + f15.97( 68.52%) + 273. (0.00000) RY (20) C 7 s( 1.09%)p18.67( 20.40%)d51.15( 55.92%) + f20.66( 22.59%) + 274. (0.00000) RY (21) C 7 s( 11.18%)p 0.61( 6.83%)d 4.90( 54.80%) + f 2.43( 27.20%) + 275. (0.00000) RY (22) C 7 s( 1.69%)p 0.29( 0.49%)d 1.28( 2.16%) + f56.75( 95.67%) + 276. (0.00000) RY (23) C 7 s( 7.72%)p 0.14( 1.09%)d 3.38( 26.09%) + f 8.43( 65.09%) + 277. (0.00000) RY (24) C 7 s( 0.35%)p54.61( 19.09%)d61.82( 21.61%) + f99.99( 58.95%) + 278. (0.00000) RY (25) C 7 s( 0.31%)p 0.56( 0.17%)d57.80( 17.67%) + f99.99( 81.85%) + 279. (0.00000) RY (26) C 7 s( 75.33%)p 0.01( 0.58%)d 0.08( 5.93%) + f 0.24( 18.16%) + 280. (0.00416) RY ( 1) C 8 s( 0.69%)p99.99( 90.85%)d11.50( 7.94%) + f 0.75( 0.52%) + 0.0000 0.0042 0.0629 -0.0541 0.0024 + -0.0092 0.9520 0.0021 -0.0252 -0.0379 + 0.0032 0.0023 -0.0018 0.0025 0.0265 + -0.2172 0.0099 0.0019 -0.0089 0.0048 + -0.1092 -0.1288 -0.0490 -0.0199 0.0006 + -0.0326 -0.0029 -0.0016 -0.0013 -0.0621 + -0.0152 + 281. (0.00253) RY ( 2) C 8 s( 8.74%)p 9.55( 83.40%)d 0.70( 6.15%) + f 0.20( 1.71%) + 0.0000 0.0098 0.2932 -0.0360 -0.0003 + -0.0281 -0.0350 0.0283 0.0101 0.9105 + -0.0432 -0.0018 -0.0149 0.0020 -0.0116 + -0.1648 -0.0119 0.0091 0.0122 -0.0143 + -0.0139 -0.1679 0.0677 0.0265 0.0019 + -0.0240 -0.0138 -0.0007 0.0036 0.1276 + -0.0024 + 282. (0.00127) RY ( 3) C 8 s( 0.46%)p99.99( 88.14%)d21.68( 10.00%) + f 3.02( 1.40%) + 0.0000 0.0004 0.0672 -0.0101 -0.0004 + -0.0007 -0.0082 0.0103 0.0002 -0.0096 + -0.0072 -0.0083 0.9133 0.2166 -0.0068 + -0.0122 0.1608 0.1170 0.2342 -0.0695 + -0.0214 0.0127 -0.0049 -0.0002 -0.0403 + 0.0005 -0.0004 -0.0588 -0.0933 -0.0128 + -0.0024 + 283. (0.00092) RY ( 4) C 8 s( 70.72%)p 0.19( 13.34%)d 0.19( 13.09%) + f 0.04( 2.85%) + 0.0000 -0.0003 0.8365 -0.0868 -0.0051 + -0.0010 -0.1333 0.1460 -0.0001 -0.2911 + -0.0675 -0.0027 -0.0627 -0.0330 -0.1831 + -0.1930 -0.0827 0.0037 0.0053 -0.0506 + -0.2097 0.0807 0.0042 -0.0132 0.0003 + -0.0094 0.0253 0.0102 0.0101 -0.1635 + 0.0289 + 284. (0.00042) RY ( 5) C 8 s( 0.79%)p 2.26( 1.78%)d99.99( 96.23%) + f 1.51( 1.20%) + 0.0000 -0.0005 0.0861 0.0220 -0.0016 + -0.0026 -0.0315 0.0639 0.0032 -0.0096 + -0.0134 0.0135 -0.0204 0.1090 0.0593 + -0.0120 0.6795 -0.1530 -0.2922 0.6201 + -0.0542 -0.0179 0.0099 -0.0175 -0.0330 + 0.0079 0.0039 0.0382 -0.0936 -0.0196 + 0.0138 + 285. (0.00031) RY ( 6) C 8 s( 1.29%)p53.30( 68.52%)d23.17( 29.78%) + f 0.32( 0.41%) + 0.0000 -0.0120 -0.0462 0.0977 0.0321 + -0.0038 0.0534 0.6049 0.0044 0.0710 + -0.5580 -0.0008 0.0023 -0.0021 0.3160 + 0.0330 -0.0516 -0.0052 0.0032 -0.0209 + 0.1079 0.3263 -0.2467 -0.1214 -0.0019 + 0.0198 0.0492 -0.0030 0.0084 -0.0107 + 0.0334 + 286. (0.00023) RY ( 7) C 8 s( 1.14%)p 8.27( 9.46%)d76.19( 87.21%) + f 1.90( 2.18%) + 0.0000 0.0026 -0.0122 0.0929 -0.0516 + 0.0247 0.0849 -0.1151 -0.0318 0.0203 + -0.2685 0.0011 -0.0008 0.0021 -0.7101 + -0.1130 0.0704 -0.0041 -0.0141 0.0447 + 0.5493 0.1970 -0.0735 -0.0444 -0.0033 + -0.0122 -0.0679 0.0147 -0.0139 0.0335 + -0.1245 + 287. (0.00013) RY ( 8) C 8 s( 0.05%)p99.99( 10.82%)d99.99( 85.71%) + f63.95( 3.42%) + 0.0000 -0.0009 0.0162 0.0164 0.0006 + 0.0003 0.0071 0.0097 -0.0003 -0.0046 + 0.0146 0.0140 -0.3242 0.0497 0.0215 + 0.0269 0.3699 0.4925 0.6894 0.0005 + 0.0022 0.0199 -0.0289 -0.0049 0.1188 + 0.0194 -0.0012 0.0308 -0.1354 -0.0143 + 0.0153 + 288. (0.00007) RY ( 9) C 8 s( 11.59%)p 1.83( 21.16%)d 4.82( 55.87%) + f 0.98( 11.38%) + 289. (0.00004) RY (10) C 8 s( 9.21%)p 2.00( 18.42%)d 5.06( 46.65%) + f 2.79( 25.71%) + 290. (0.00003) RY (11) C 8 s( 12.97%)p 1.43( 18.52%)d 1.75( 22.63%) + f 3.54( 45.88%) + 291. (0.00002) RY (12) C 8 s( 0.58%)p10.94( 6.31%)d83.26( 48.02%) + f78.18( 45.09%) + 292. (0.00001) RY (13) C 8 s( 0.71%)p28.31( 19.97%)d44.18( 31.17%) + f68.26( 48.15%) + 293. (0.00001) RY (14) C 8 s( 30.44%)p 1.07( 32.43%)d 0.57( 17.27%) + f 0.65( 19.87%) + 294. (0.00001) RY (15) C 8 s( 35.52%)p 0.16( 5.68%)d 1.44( 50.98%) + f 0.22( 7.82%) + 295. (0.00000) RY (16) C 8 s( 7.05%)p 0.24( 1.69%)d12.01( 84.74%) + f 0.92( 6.52%) + 296. (0.00000) RY (17) C 8 s( 1.50%)p31.23( 46.87%)d10.75( 16.14%) + f23.65( 35.49%) + 297. (0.00000) RY (18) C 8 s( 6.87%)p 1.23( 8.41%)d 9.11( 62.59%) + f 3.22( 22.12%) + 298. (0.00000) RY (19) C 8 s( 5.07%)p 0.61( 3.09%)d13.06( 66.23%) + f 5.05( 25.61%) + 299. (0.00000) RY (20) C 8 s( 0.09%)p48.00( 4.33%)d99.99( 23.34%) + f99.99( 72.24%) + 300. (0.00000) RY (21) C 8 s( 7.69%)p 1.51( 11.61%)d 1.45( 11.16%) + f 9.05( 69.55%) + 301. (0.00000) RY (22) C 8 s( 0.17%)p99.99( 19.41%)d99.99( 27.56%) + f99.99( 52.85%) + 302. (0.00000) RY (23) C 8 s( 1.91%)p 2.32( 4.44%)d 8.48( 16.21%) + f40.52( 77.44%) + 303. (0.00000) RY (24) C 8 s( 0.21%)p14.10( 2.94%)d99.99( 32.93%) + f99.99( 63.92%) + 304. (0.00000) RY (25) C 8 s( 0.11%)p76.33( 8.57%)d99.99( 45.96%) + f99.99( 45.36%) + 305. (0.00000) RY (26) C 8 s( 84.59%)p 0.00( 0.27%)d 0.05( 4.01%) + f 0.13( 11.13%) + 306. (0.00147) RY ( 1) C 9 s( 1.62%)p53.04( 85.99%)d 7.23( 11.72%) + f 0.41( 0.66%) + 0.0000 -0.0071 0.1270 -0.0042 0.0026 + -0.0021 -0.7900 0.0046 0.0101 -0.4651 + -0.0198 0.0083 -0.1265 -0.0538 -0.0860 + 0.2669 -0.0402 0.0495 -0.0211 0.0539 + -0.0656 -0.1596 0.0369 -0.0059 0.0171 + -0.0150 0.0274 -0.0105 0.0142 0.0019 + 0.0710 + 307. (0.00093) RY ( 2) C 9 s( 33.44%)p 1.10( 36.72%)d 0.84( 28.19%) + f 0.05( 1.65%) + 0.0000 0.0058 0.5782 -0.0013 0.0074 + -0.0025 0.3054 -0.1035 -0.0149 -0.3226 + -0.1001 0.0147 -0.3470 -0.1682 -0.2701 + -0.1994 -0.0231 0.1506 -0.0516 0.2101 + 0.1109 0.1829 0.2308 -0.0087 0.0396 + -0.0469 -0.0475 0.0054 0.0049 -0.1019 + 0.0082 + 308. (0.00068) RY ( 3) C 9 s( 11.30%)p 5.47( 61.79%)d 2.32( 26.20%) + f 0.06( 0.71%) + 0.0000 -0.0009 0.3361 0.0051 0.0007 + -0.0031 0.0743 -0.0712 -0.0062 -0.2993 + 0.1043 -0.0105 0.6515 0.2869 -0.1671 + -0.0235 -0.1081 -0.1691 0.3539 -0.2267 + 0.0142 0.0172 -0.0072 0.1265 -0.0505 + -0.0299 -0.0132 0.0069 -0.0561 -0.0120 + -0.0119 + 309. (0.00046) RY ( 4) C 9 s( 1.46%)p19.75( 28.81%)d45.97( 67.05%) + f 1.84( 2.68%) + 0.0000 -0.0019 0.1036 0.0609 -0.0115 + 0.0012 -0.0057 -0.2455 0.0107 0.0230 + 0.1541 0.0032 0.2727 -0.3593 -0.2305 + 0.0376 0.2144 -0.2919 -0.6615 -0.1330 + 0.0586 -0.0380 -0.1498 0.0461 -0.0648 + -0.0109 -0.0138 0.0832 0.1127 0.0275 + 0.0438 + 310. (0.00035) RY ( 5) C 9 s( 1.74%)p24.41( 42.55%)d27.83( 48.50%) + f 4.13( 7.20%) + 0.0000 -0.0070 0.1279 0.0048 -0.0316 + 0.0087 0.2986 0.0966 -0.0033 -0.3943 + 0.3997 -0.0030 -0.0230 -0.1059 0.5351 + 0.1347 0.0753 -0.0486 -0.0506 0.1608 + -0.2449 -0.2175 -0.1490 -0.1212 0.0639 + -0.0137 0.0642 -0.0232 -0.0137 0.2203 + -0.1199 + 311. (0.00017) RY ( 6) C 9 s( 6.75%)p 3.84( 25.97%)d 9.30( 62.81%) + f 0.66( 4.47%) + 0.0000 -0.0059 0.0515 0.2547 -0.0006 + -0.0063 -0.0169 -0.1569 0.0163 0.1215 + 0.3705 -0.0003 -0.2299 0.1719 -0.3416 + -0.3354 -0.0499 0.1849 0.0717 -0.1488 + -0.3491 -0.3655 -0.2510 -0.1286 -0.0472 + 0.0948 0.0321 -0.0316 -0.0043 -0.0087 + 0.1770 + 312. (0.00012) RY ( 7) C 9 s( 15.27%)p 2.83( 43.16%)d 1.91( 29.15%) + f 0.81( 12.43%) + 0.0000 0.0063 0.2959 -0.2540 -0.0232 + -0.0197 -0.2820 0.2654 -0.0097 0.3310 + 0.3950 0.0020 0.1098 -0.0589 0.0234 + -0.1878 0.2709 0.2448 -0.0055 -0.1044 + -0.0368 0.2188 0.2458 -0.0422 0.1146 + -0.0631 -0.0892 -0.0633 -0.0267 0.2603 + -0.1636 + 313. (0.00010) RY ( 8) C 9 s( 3.49%)p 5.75( 20.08%)d20.13( 70.27%) + f 1.77( 6.16%) + 314. (0.00008) RY ( 9) C 9 s( 3.84%)p 2.59( 9.94%)d20.54( 78.81%) + f 1.93( 7.40%) + 315. (0.00004) RY (10) C 9 s( 8.62%)p 3.45( 29.73%)d 5.38( 46.41%) + f 1.77( 15.24%) + 316. (0.00003) RY (11) C 9 s( 23.80%)p 1.10( 26.14%)d 1.72( 40.86%) + f 0.39( 9.20%) + 317. (0.00002) RY (12) C 9 s( 6.34%)p 3.69( 23.36%)d10.00( 63.39%) + f 1.09( 6.92%) + 318. (0.00001) RY (13) C 9 s( 22.24%)p 1.15( 25.63%)d 1.87( 41.49%) + f 0.48( 10.64%) + 319. (0.00001) RY (14) C 9 s( 26.52%)p 0.93( 24.64%)d 1.02( 27.01%) + f 0.82( 21.83%) + 320. (0.00000) RY (15) C 9 s( 3.38%)p 5.33( 18.01%)d 8.06( 27.25%) + f15.19( 51.36%) + 321. (0.00000) RY (16) C 9 s( 1.68%)p12.73( 21.33%)d33.31( 55.80%) + f12.65( 21.19%) + 322. (0.00000) RY (17) C 9 s( 3.20%)p 1.26( 4.04%)d 9.32( 29.81%) + f19.67( 62.95%) + 323. (0.00000) RY (18) C 9 s( 6.46%)p 4.14( 26.74%)d 5.65( 36.51%) + f 4.69( 30.29%) + 324. (0.00000) RY (19) C 9 s( 23.88%)p 0.55( 13.17%)d 1.19( 28.42%) + f 1.45( 34.53%) + 325. (0.00000) RY (20) C 9 s( 21.82%)p 0.06( 1.20%)d 0.62( 13.46%) + f 2.91( 63.51%) + 326. (0.00000) RY (21) C 9 s( 39.59%)p 0.06( 2.55%)d 1.23( 48.54%) + f 0.24( 9.32%) + 327. (0.00000) RY (22) C 9 s( 13.74%)p 0.01( 0.17%)d 1.30( 17.87%) + f 4.97( 68.21%) + 328. (0.00000) RY (23) C 9 s( 8.77%)p 2.09( 18.28%)d 2.97( 26.07%) + f 5.35( 46.88%) + 329. (0.00000) RY (24) C 9 s( 1.20%)p 2.37( 2.83%)d21.46( 25.70%) + f58.68( 70.27%) + 330. (0.00000) RY (25) C 9 s( 0.56%)p 2.64( 1.48%)d20.63( 11.58%) + f99.99( 86.38%) + 331. (0.00000) RY (26) C 9 s( 9.36%)p 0.65( 6.04%)d 3.93( 36.74%) + f 5.11( 47.86%) + 332. (0.00282) RY ( 1) C 10 s( 13.43%)p 5.31( 71.30%)d 1.12( 15.04%) + f 0.02( 0.24%) + 0.0000 -0.0183 0.3640 -0.0369 0.0091 + 0.0239 0.4358 -0.1562 0.0481 0.6838 + -0.1180 0.0100 0.1147 -0.0306 -0.2999 + -0.0740 -0.0846 -0.0719 0.0627 0.0427 + -0.1494 0.0113 -0.0869 -0.0827 0.0173 + -0.0179 0.0179 0.0024 -0.0094 -0.0234 + 0.0288 + 333. (0.00159) RY ( 2) C 10 s( 1.68%)p15.42( 25.98%)d42.35( 71.34%) + f 0.59( 0.99%) + 0.0000 0.0004 0.1295 -0.0089 0.0001 + 0.0011 -0.2525 -0.0961 -0.0110 0.0782 + 0.0649 0.0236 -0.1600 -0.3875 -0.0517 + 0.0809 -0.1746 -0.0915 -0.7746 -0.0041 + -0.1036 -0.0238 -0.2144 0.0899 -0.0423 + -0.0163 0.0533 -0.0667 0.0016 -0.0119 + -0.0213 + 334. (0.00137) RY ( 3) C 10 s( 0.39%)p99.99( 71.16%)d72.24( 27.99%) + f 1.19( 0.46%) + 0.0000 0.0064 0.0540 -0.0277 -0.0121 + 0.0048 -0.7553 -0.0938 -0.0230 0.3262 + 0.0649 0.0007 -0.1029 0.1024 -0.3457 + 0.2216 0.0748 -0.0361 0.2768 -0.0029 + 0.0737 0.1324 0.0316 -0.0622 0.0220 + -0.0151 -0.0332 0.0102 0.0041 -0.0506 + -0.0102 + 335. (0.00068) RY ( 4) C 10 s( 0.08%)p99.99( 71.77%)d99.99( 27.18%) + f12.00( 0.97%) + 0.0000 0.0001 0.0249 0.0009 -0.0139 + 0.0056 0.1502 -0.0097 0.0051 0.0143 + 0.0651 0.0144 -0.8244 -0.1032 0.0298 + -0.1287 0.2807 -0.3137 0.1912 0.0931 + -0.0129 -0.0629 -0.0892 0.1410 0.0421 + 0.0355 -0.0041 -0.0593 0.0247 -0.0475 + -0.0175 + 336. (0.00022) RY ( 5) C 10 s( 9.27%)p 1.60( 14.87%)d 7.65( 70.86%) + f 0.54( 5.00%) + 0.0000 0.0036 0.2851 0.1063 0.0068 + -0.0191 -0.2074 0.2619 0.0162 0.0750 + -0.0555 0.0032 0.1662 0.0078 0.4285 + -0.0228 -0.2852 -0.3904 0.2131 0.1949 + 0.1206 -0.2846 -0.3317 0.0420 0.1153 + -0.0329 0.0411 -0.0556 -0.1439 0.0959 + 0.0316 + 337. (0.00015) RY ( 6) C 10 s( 1.21%)p 6.60( 7.97%)d72.96( 88.10%) + f 2.25( 2.72%) + 0.0000 -0.0096 -0.0583 0.0912 0.0162 + -0.0119 -0.0523 0.1182 0.0130 -0.2281 + -0.0610 0.0043 0.0163 -0.0815 -0.3009 + -0.5307 -0.2146 -0.0942 0.0766 0.1329 + -0.0066 0.5744 -0.2900 -0.1274 0.0367 + -0.1164 0.0035 -0.0540 -0.0473 0.0839 + 0.0087 + 338. (0.00011) RY ( 7) C 10 s( 8.12%)p 1.19( 9.62%)d 8.54( 69.31%) + f 1.60( 12.95%) + 0.0000 0.0081 0.2587 -0.0633 -0.1008 + 0.0151 -0.1080 0.0208 0.0115 0.1500 + 0.0685 -0.0045 -0.0184 0.2371 0.3901 + -0.2175 -0.0350 0.0739 -0.0879 0.0893 + -0.2066 0.4119 0.3114 0.4024 -0.1023 + 0.0683 -0.0778 0.0230 -0.1595 -0.2456 + -0.1485 + 339. (0.00008) RY ( 8) C 10 s( 17.93%)p 1.34( 24.06%)d 2.92( 52.37%) + f 0.31( 5.65%) + 340. (0.00004) RY ( 9) C 10 s( 9.02%)p 4.54( 40.95%)d 3.15( 28.40%) + f 2.40( 21.64%) + 341. (0.00003) RY (10) C 10 s( 9.01%)p 1.91( 17.23%)d 7.14( 64.32%) + f 1.05( 9.44%) + 342. (0.00002) RY (11) C 10 s( 3.26%)p 4.05( 13.19%)d24.78( 80.69%) + f 0.88( 2.86%) + 343. (0.00001) RY (12) C 10 s( 47.47%)p 0.24( 11.35%)d 0.42( 20.07%) + f 0.44( 21.11%) + 344. (0.00000) RY (13) C 10 s( 18.26%)p 1.11( 20.35%)d 2.91( 53.24%) + f 0.45( 8.15%) + 345. (0.00000) RY (14) C 10 s( 21.30%)p 0.95( 20.13%)d 2.30( 49.08%) + f 0.45( 9.49%) + 346. (0.00000) RY (15) C 10 s( 28.79%)p 0.79( 22.79%)d 1.24( 35.66%) + f 0.44( 12.76%) + 347. (0.00000) RY (16) C 10 s( 0.54%)p68.28( 37.14%)d70.54( 38.37%) + f44.02( 23.94%) + 348. (0.00000) RY (17) C 10 s( 14.83%)p 0.85( 12.67%)d 3.26( 48.35%) + f 1.63( 24.15%) + 349. (0.00000) RY (18) C 10 s( 6.69%)p 0.62( 4.15%)d 2.17( 14.54%) + f11.15( 74.62%) + 350. (0.00000) RY (19) C 10 s( 7.80%)p 3.74( 29.17%)d 2.87( 22.42%) + f 5.20( 40.60%) + 351. (0.00000) RY (20) C 10 s( 1.12%)p 3.70( 4.16%)d12.19( 13.69%) + f72.16( 81.03%) + 352. (0.00000) RY (21) C 10 s( 20.62%)p 0.83( 17.11%)d 2.15( 44.37%) + f 0.87( 17.89%) + 353. (0.00000) RY (22) C 10 s( 13.08%)p 0.83( 10.80%)d 1.16( 15.22%) + f 4.66( 60.90%) + 354. (0.00000) RY (23) C 10 s( 0.49%)p 1.22( 0.60%)d27.38( 13.47%) + f99.99( 85.43%) + 355. (0.00000) RY (24) C 10 s( 0.30%)p22.19( 6.72%)d48.59( 14.72%) + f99.99( 78.26%) + 356. (0.00000) RY (25) C 10 s( 38.36%)p 0.60( 22.90%)d 0.31( 11.80%) + f 0.70( 26.94%) + 357. (0.00000) RY (26) C 10 s( 6.96%)p 1.77( 12.32%)d 1.29( 8.98%) + f10.30( 71.74%) + 358. (0.00309) RY ( 1) O 11 s( 0.00%)p 1.00( 98.69%)d 0.01( 1.26%) + f 0.00( 0.05%) + 0.0000 -0.0004 0.0030 -0.0025 -0.0001 + -0.0008 0.1375 0.0038 -0.0010 0.1223 + -0.0029 0.0089 -0.9761 -0.0132 -0.0403 + -0.0088 0.0490 0.0775 -0.0223 0.0208 + -0.0075 -0.0105 0.0335 0.0176 -0.0168 + 0.0065 0.0106 -0.0011 -0.0033 -0.0002 + -0.0039 + 359. (0.00160) RY ( 2) O 11 s( 2.22%)p41.05( 91.31%)d 2.82( 6.28%) + f 0.08( 0.19%) + 0.0000 0.0058 0.1481 -0.0163 -0.0003 + 0.0053 -0.8351 -0.0504 0.0115 -0.4267 + 0.0323 0.0015 -0.1728 0.0009 0.0852 + 0.1040 0.0077 0.0332 -0.0234 -0.0099 + 0.1017 0.1716 0.0550 0.0090 -0.0045 + -0.0049 -0.0077 0.0086 -0.0019 0.0310 + 0.0267 + 360. (0.00031) RY ( 3) O 11 s( 9.74%)p 7.50( 72.98%)d 1.63( 15.91%) + f 0.14( 1.38%) + 0.0000 0.0017 0.2432 0.1954 0.0040 + -0.0057 -0.3328 0.0210 0.0015 0.7825 + -0.0655 0.0036 0.0349 -0.0288 0.3125 + 0.1992 -0.0615 0.0256 0.0802 0.0290 + -0.0705 -0.0181 -0.0452 0.0520 -0.0202 + -0.0141 -0.0320 -0.0240 0.0214 -0.0870 + 0.0594 + 361. (0.00020) RY ( 4) O 11 s( 57.12%)p 0.20( 11.56%)d 0.51( 28.90%) + f 0.04( 2.42%) + 0.0000 0.0021 0.7139 0.2481 -0.0026 + 0.0183 0.2071 -0.2235 -0.0013 -0.1409 + 0.0412 0.0033 0.0137 0.0256 -0.1483 + -0.0698 -0.1099 -0.0518 0.1436 0.1074 + -0.3071 0.3085 0.1522 0.0510 -0.0199 + 0.0202 -0.0346 -0.0580 0.0319 0.0274 + -0.1307 + 362. (0.00016) RY ( 5) O 11 s( 7.85%)p 1.11( 8.69%)d10.51( 82.53%) + f 0.12( 0.92%) + 0.0000 0.0059 0.2796 -0.0126 0.0109 + -0.0170 -0.0014 0.2348 0.0419 0.0760 + -0.1513 0.0110 0.0176 -0.0258 -0.3150 + -0.0427 -0.2453 -0.0543 0.0619 0.2076 + 0.7159 -0.2114 0.2365 0.0333 0.0110 + -0.0157 0.0378 -0.0408 0.0317 0.0053 + -0.0689 + 363. (0.00014) RY ( 6) O 11 s( 10.36%)p 0.17( 1.73%)d 8.14( 84.33%) + f 0.34( 3.57%) + 0.0000 -0.0014 0.3055 0.1014 0.0062 + -0.0120 0.0062 0.0185 0.0204 0.0749 + -0.0426 -0.0204 0.0491 0.0784 -0.1891 + -0.0143 0.5806 0.1207 -0.3256 -0.5553 + 0.1724 -0.0803 -0.0412 -0.0585 -0.0190 + -0.0203 -0.0836 0.1019 -0.1027 -0.0165 + -0.0824 + 364. (0.00009) RY ( 7) O 11 s( 9.53%)p 1.38( 13.11%)d 7.99( 76.13%) + f 0.13( 1.23%) + 365. (0.00004) RY ( 8) O 11 s( 0.49%)p 4.24( 2.10%)d99.99( 95.01%) + f 4.84( 2.40%) + 366. (0.00003) RY ( 9) O 11 s( 7.88%)p 7.70( 60.70%)d 3.76( 29.64%) + f 0.23( 1.78%) + 367. (0.00002) RY (10) O 11 s( 23.76%)p 1.85( 44.03%)d 0.83( 19.75%) + f 0.52( 12.45%) + 368. (0.00001) RY (11) O 11 s( 8.99%)p 2.90( 26.02%)d 6.46( 58.09%) + f 0.77( 6.90%) + 369. (0.00001) RY (12) O 11 s( 9.58%)p 3.80( 36.41%)d 3.89( 37.24%) + f 1.75( 16.77%) + 370. (0.00001) RY (13) O 11 s( 24.39%)p 0.70( 17.14%)d 1.96( 47.72%) + f 0.44( 10.75%) + 371. (0.00000) RY (14) O 11 s( 4.61%)p 0.33( 1.53%)d18.35( 84.50%) + f 2.03( 9.37%) + 372. (0.00000) RY (15) O 11 s( 4.52%)p 3.31( 14.97%)d 5.79( 26.16%) + f12.03( 54.35%) + 373. (0.00000) RY (16) O 11 s( 0.73%)p 3.67( 2.68%)d66.25( 48.34%) + f66.12( 48.25%) + 374. (0.00000) RY (17) O 11 s( 21.25%)p 0.51( 10.88%)d 1.03( 21.90%) + f 2.16( 45.97%) + 375. (0.00000) RY (18) O 11 s( 7.11%)p 1.32( 9.35%)d 4.83( 34.29%) + f 6.93( 49.25%) + 376. (0.00000) RY (19) O 11 s( 14.20%)p 0.60( 8.49%)d 1.61( 22.84%) + f 3.84( 54.47%) + 377. (0.00000) RY (20) O 11 s( 8.25%)p 0.81( 6.68%)d 1.91( 15.76%) + f 8.40( 69.30%) + 378. (0.00000) RY (21) O 11 s( 5.23%)p 0.90( 4.71%)d 1.42( 7.42%) + f15.80( 82.64%) + 379. (0.00000) RY (22) O 11 s( 31.38%)p 0.38( 11.88%)d 0.84( 26.40%) + f 0.97( 30.34%) + 380. (0.00000) RY (23) O 11 s( 8.88%)p 0.18( 1.64%)d 6.10( 54.13%) + f 3.98( 35.35%) + 381. (0.00000) RY (24) O 11 s( 10.61%)p 0.04( 0.45%)d 1.83( 19.40%) + f 6.55( 69.54%) + 382. (0.00000) RY (25) O 11 s( 5.32%)p 6.66( 35.45%)d 5.48( 29.15%) + f 5.65( 30.08%) + 383. (0.00000) RY (26) O 11 s( 6.10%)p 1.26( 7.66%)d 4.26( 25.98%) + f 9.87( 60.25%) + 384. (0.00084) RY ( 1) H 12 s( 99.95%)p 0.00( 0.05%) + 0.0020 0.9997 0.0018 0.0204 0.0081 + -0.0049 + 385. (0.00012) RY ( 2) H 12 s( 0.02%)p99.99( 99.98%) + 0.0001 -0.0046 0.0117 -0.0052 -0.0168 + -0.9998 + 386. (0.00011) RY ( 3) H 12 s( 29.96%)p 2.34( 70.04%) + -0.0020 0.0157 0.5471 -0.8354 0.0492 + 0.0099 + 387. (0.00009) RY ( 4) H 12 s( 68.12%)p 0.47( 31.88%) + 388. (0.00001) RY ( 5) H 12 s( 2.03%)p48.15( 97.97%) + 389. (0.00065) RY ( 1) H 13 s( 99.68%)p 0.00( 0.32%) + 0.0009 0.9984 0.0029 -0.0543 0.0152 + -0.0008 + 390. (0.00012) RY ( 2) H 13 s( 0.51%)p99.99( 99.49%) + -0.0004 -0.0015 0.0717 -0.0155 -0.0207 + -0.9971 + 391. (0.00011) RY ( 3) H 13 s( 89.89%)p 0.11( 10.11%) + -0.0033 0.0024 0.9481 0.0069 -0.3090 + 0.0745 + 392. (0.00007) RY ( 4) H 13 s( 6.91%)p13.47( 93.09%) + 393. (0.00001) RY ( 5) H 13 s( 3.08%)p31.49( 96.92%) + 394. (0.00034) RY ( 1) H 14 s( 91.82%)p 0.09( 8.18%) + -0.0027 0.9582 0.0050 -0.1256 0.1396 + -0.2157 + 395. (0.00012) RY ( 2) H 14 s( 4.08%)p23.48( 95.92%) + 0.0031 -0.1406 0.1451 -0.7452 0.6024 + 0.2023 + 396. (0.00006) RY ( 3) H 14 s( 28.36%)p 2.53( 71.64%) + 397. (0.00002) RY ( 4) H 14 s( 30.36%)p 2.29( 69.64%) + 398. (0.00000) RY ( 5) H 14 s( 45.48%)p 1.20( 54.52%) + 399. (0.00073) RY ( 1) H 15 s( 95.99%)p 0.04( 4.01%) + -0.0009 0.9798 0.0015 -0.0047 0.1031 + 0.1715 + 400. (0.00011) RY ( 2) H 15 s( 1.67%)p58.98( 98.33%) + 0.0014 -0.0606 0.1140 -0.8103 0.5713 + -0.0204 + 401. (0.00005) RY ( 3) H 15 s( 25.61%)p 2.91( 74.39%) + 402. (0.00002) RY ( 4) H 15 s( 24.96%)p 3.01( 75.04%) + 403. (0.00000) RY ( 5) H 15 s( 51.87%)p 0.93( 48.13%) + 404. (0.00036) RY ( 1) H 16 s( 92.71%)p 0.08( 7.29%) + -0.0045 0.9629 -0.0006 0.0936 0.0291 + 0.2515 + 405. (0.00012) RY ( 2) H 16 s( 0.70%)p99.99( 99.30%) + -0.0061 -0.0514 0.0655 0.8967 0.3946 + -0.1825 + 406. (0.00005) RY ( 3) H 16 s( 25.69%)p 2.89( 74.31%) + 407. (0.00003) RY ( 4) H 16 s( 55.86%)p 0.79( 44.14%) + 408. (0.00001) RY ( 5) H 16 s( 25.16%)p 2.97( 74.84%) + 409. (0.00080) RY ( 1) H 17 s( 95.17%)p 0.05( 4.83%) + -0.0007 0.9755 0.0003 0.0183 0.1463 + -0.1630 + 410. (0.00012) RY ( 2) H 17 s( 1.13%)p87.51( 98.87%) + 0.0056 0.0862 -0.0619 -0.9003 -0.4205 + 0.0375 + 411. (0.00003) RY ( 3) H 17 s( 40.56%)p 1.47( 59.44%) + 412. (0.00002) RY ( 4) H 17 s( 43.47%)p 1.30( 56.53%) + 413. (0.00001) RY ( 5) H 17 s( 19.78%)p 4.06( 80.22%) + + + 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 + =============================================================================== + 34. LP ( 2)Br 1 -- -- 90.5 62.6 -- -- -- -- + 35. LP ( 3)Br 1 -- -- 179.4 212.9 -- -- -- -- + 37. LP ( 2) I 5 -- -- 89.1 302.4 -- -- -- -- + 38. LP ( 3) I 5 -- -- 1.1 83.7 -- -- -- -- + 39. LP ( 1) O 11 -- -- 92.4 197.4 -- -- -- -- + 40. LP ( 2) O 11 -- -- 172.0 56.8 -- -- -- -- + 42. BD ( 1) C 2- C 3 89.8 212.8 89.8 214.6 1.9 90.2 31.1 1.6 + 43. BD ( 2) C 2- C 3 89.8 212.8 179.0 235.9 89.2 179.0 358.0 89.0 + 44. BD ( 1) C 2- C 8 90.8 91.1 90.7 88.9 2.2 88.9 273.2 2.1 + 45. BD ( 1) C 3- C 4 90.4 152.8 90.5 154.6 1.9 89.8 331.1 1.6 + 48. BD ( 1) C 4- C 6 90.5 91.1 90.7 93.8 2.7 89.6 266.3 4.7 + 49. BD ( 2) C 4- C 6 90.5 91.1 1.5 68.3 89.2 0.8 284.2 88.7 + 50. BD ( 1) C 6- C 7 90.4 32.3 90.2 30.7 1.6 89.3 214.4 2.1 + 51. BD ( 1) C 6- O 11 90.8 145.8 90.7 148.3 2.5 89.1 323.7 2.1 + 52. BD ( 1) C 7- C 8 89.6 333.1 89.6 335.5 2.4 90.4 151.8 1.4 + 53. BD ( 2) C 7- C 8 89.6 333.1 177.6 278.2 88.9 1.4 120.4 89.1 + 54. BD ( 1) C 7- C 9 92.8 104.7 92.3 98.8 5.9 87.0 289.2 4.5 + 56. BD ( 1) C 9- C 10 79.6 182.8 79.9 178.9 3.8 100.8 6.0 3.2 + 59. BD ( 1) C 10- O 11 98.6 253.8 98.8 252.6 1.2 81.1 76.0 2.2 + 61. BD ( 1) C 10- H 17 18.2 132.0 17.4 134.6 1.1 -- -- -- + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 33. LP ( 1)Br 1 63. BD*( 1) C 2- C 3 1.48 1.36 0.040 + 33. LP ( 1)Br 1 65. BD*( 1) C 2- C 8 1.55 1.35 0.041 + 33. LP ( 1)Br 1 113. RY ( 1) C 2 1.03 2.24 0.043 + 34. LP ( 2)Br 1 63. BD*( 1) C 2- C 3 4.69 0.97 0.060 + 34. LP ( 2)Br 1 65. BD*( 1) C 2- C 8 4.56 0.97 0.059 + 34. LP ( 2)Br 1 66. BD*( 1) C 3- C 4 0.68 0.97 0.023 + 34. LP ( 2)Br 1 73. BD*( 1) C 7- C 8 0.68 1.01 0.023 + 34. LP ( 2)Br 1 114. RY ( 2) C 2 1.01 1.53 0.035 + 35. LP ( 3)Br 1 64. BD*( 2) C 2- C 3 14.89 0.42 0.071 + 35. LP ( 3)Br 1 115. RY ( 3) C 2 0.96 1.36 0.032 + 36. LP ( 1) I 5 66. BD*( 1) C 3- C 4 1.38 1.31 0.038 + 36. LP ( 1) I 5 69. BD*( 1) C 4- C 6 0.86 1.30 0.030 + 36. LP ( 1) I 5 166. RY ( 2) C 4 0.62 2.27 0.033 + 37. LP ( 2) I 5 63. BD*( 1) C 2- C 3 0.53 0.94 0.020 + 37. LP ( 2) I 5 66. BD*( 1) C 3- C 4 3.34 0.94 0.050 + 37. LP ( 2) I 5 69. BD*( 1) C 4- C 6 4.87 0.93 0.060 + 38. LP ( 3) I 5 70. BD*( 2) C 4- C 6 12.35 0.38 0.061 + 38. LP ( 3) I 5 167. RY ( 3) C 4 0.57 1.22 0.024 + 39. LP ( 1) O 11 68. BD*( 1) C 4- I 5 0.53 0.75 0.018 + 39. LP ( 1) O 11 71. BD*( 1) C 6- C 7 6.39 1.21 0.078 + 39. LP ( 1) O 11 77. BD*( 1) C 9- C 10 3.53 0.99 0.053 + 39. LP ( 1) O 11 81. BD*( 1) C 10- H 16 1.37 1.03 0.034 + 39. LP ( 1) O 11 228. RY ( 1) C 6 2.10 1.94 0.057 + 39. LP ( 1) O 11 229. RY ( 2) C 6 0.81 2.06 0.036 + 39. LP ( 1) O 11 332. RY ( 1) C 10 2.42 1.91 0.061 + 40. LP ( 2) O 11 70. BD*( 2) C 4- C 6 48.97 0.45 0.132 + 40. LP ( 2) O 11 77. BD*( 1) C 9- C 10 0.63 0.78 0.020 + 40. LP ( 2) O 11 81. BD*( 1) C 10- H 16 3.96 0.82 0.051 + 40. LP ( 2) O 11 82. BD*( 1) C 10- H 17 8.50 0.81 0.074 + 40. LP ( 2) O 11 230. RY ( 3) C 6 1.80 2.31 0.058 + 40. LP ( 2) O 11 333. RY ( 2) C 10 1.11 1.98 0.042 + 41. BD ( 1)Br 1- C 2 66. BD*( 1) C 3- C 4 4.06 1.24 0.063 + 41. BD ( 1)Br 1- C 2 67. BD*( 1) C 3- H 12 0.78 1.11 0.026 + 41. BD ( 1)Br 1- C 2 73. BD*( 1) C 7- C 8 3.35 1.28 0.058 + 41. BD ( 1)Br 1- C 2 76. BD*( 1) C 8- H 13 0.71 1.11 0.025 + 41. BD ( 1)Br 1- C 2 139. RY ( 1) C 3 0.82 1.98 0.036 + 41. BD ( 1)Br 1- C 2 140. RY ( 2) C 3 0.84 1.67 0.034 + 41. BD ( 1)Br 1- C 2 280. RY ( 1) C 8 1.32 2.07 0.047 + 42. BD ( 1) C 2- C 3 65. BD*( 1) C 2- C 8 1.23 1.32 0.036 + 42. BD ( 1) C 2- C 3 66. BD*( 1) C 3- C 4 1.77 1.32 0.043 + 42. BD ( 1) C 2- C 3 67. BD*( 1) C 3- H 12 0.85 1.19 0.028 + 42. BD ( 1) C 2- C 3 68. BD*( 1) C 4- I 5 4.71 0.85 0.057 + 42. BD ( 1) C 2- C 3 76. BD*( 1) C 8- H 13 2.65 1.19 0.050 + 42. BD ( 1) C 2- C 3 166. RY ( 2) C 4 1.06 2.29 0.044 + 42. BD ( 1) C 2- C 3 280. RY ( 1) C 8 1.76 2.15 0.055 + 43. BD ( 2) C 2- C 3 70. BD*( 2) C 4- C 6 27.09 0.39 0.091 + 43. BD ( 2) C 2- C 3 74. BD*( 2) C 7- C 8 34.17 0.41 0.106 + 43. BD ( 2) C 2- C 3 83. RY ( 1)Br 1 2.52 1.10 0.047 + 43. BD ( 2) C 2- C 3 167. RY ( 3) C 4 1.16 1.23 0.034 + 43. BD ( 2) C 2- C 3 282. RY ( 3) C 8 2.47 0.98 0.044 + 44. BD ( 1) C 2- C 8 63. BD*( 1) C 2- C 3 1.26 1.32 0.036 + 44. BD ( 1) C 2- C 8 67. BD*( 1) C 3- H 12 2.60 1.18 0.050 + 44. BD ( 1) C 2- C 8 73. BD*( 1) C 7- C 8 1.59 1.36 0.041 + 44. BD ( 1) C 2- C 8 75. BD*( 1) C 7- C 9 4.61 1.16 0.065 + 44. BD ( 1) C 2- C 8 76. BD*( 1) C 8- H 13 0.82 1.19 0.028 + 44. BD ( 1) C 2- C 8 139. RY ( 1) C 3 1.15 2.06 0.043 + 44. BD ( 1) C 2- C 8 140. RY ( 2) C 3 0.76 1.75 0.033 + 44. BD ( 1) C 2- C 8 254. RY ( 1) C 7 1.88 2.60 0.062 + 45. BD ( 1) C 3- C 4 62. BD*( 1)Br 1- C 2 4.74 0.89 0.058 + 45. BD ( 1) C 3- C 4 63. BD*( 1) C 2- C 3 1.81 1.32 0.044 + 45. BD ( 1) C 3- C 4 67. BD*( 1) C 3- H 12 0.84 1.19 0.028 + 45. BD ( 1) C 3- C 4 69. BD*( 1) C 4- C 6 1.30 1.31 0.037 + 45. BD ( 1) C 3- C 4 72. BD*( 1) C 6- O 11 5.24 1.16 0.070 + 45. BD ( 1) C 3- C 4 113. RY ( 1) C 2 1.01 2.20 0.042 + 45. BD ( 1) C 3- C 4 228. RY ( 1) C 6 1.34 2.04 0.047 + 46. BD ( 1) C 3- H 12 62. BD*( 1)Br 1- C 2 0.82 0.75 0.022 + 46. BD ( 1) C 3- H 12 65. BD*( 1) C 2- C 8 5.08 1.18 0.069 + 46. BD ( 1) C 3- H 12 69. BD*( 1) C 4- C 6 4.38 1.18 0.064 + 46. BD ( 1) C 3- H 12 113. RY ( 1) C 2 1.52 2.06 0.050 + 46. BD ( 1) C 3- H 12 166. RY ( 2) C 4 1.43 2.15 0.049 + 47. BD ( 1) C 4- I 5 63. BD*( 1) C 2- C 3 4.46 1.18 0.065 + 47. BD ( 1) C 4- I 5 67. BD*( 1) C 3- H 12 0.96 1.04 0.028 + 47. BD ( 1) C 4- I 5 71. BD*( 1) C 6- C 7 5.12 1.17 0.069 + 47. BD ( 1) C 4- I 5 72. BD*( 1) C 6- O 11 0.99 1.02 0.028 + 47. BD ( 1) C 4- I 5 139. RY ( 1) C 3 1.25 1.92 0.044 + 47. BD ( 1) C 4- I 5 228. RY ( 1) C 6 1.31 1.90 0.045 + 48. BD ( 1) C 4- C 6 66. BD*( 1) C 3- C 4 1.06 1.34 0.034 + 48. BD ( 1) C 4- C 6 67. BD*( 1) C 3- H 12 2.67 1.20 0.051 + 48. BD ( 1) C 4- C 6 71. BD*( 1) C 6- C 7 1.90 1.33 0.045 + 48. BD ( 1) C 4- C 6 72. BD*( 1) C 6- O 11 0.91 1.18 0.029 + 48. BD ( 1) C 4- C 6 75. BD*( 1) C 7- C 9 1.83 1.18 0.042 + 48. BD ( 1) C 4- C 6 80. BD*( 1) C 10- O 11 2.08 1.06 0.042 + 48. BD ( 1) C 4- C 6 139. RY ( 1) C 3 1.46 2.08 0.049 + 48. BD ( 1) C 4- C 6 140. RY ( 2) C 3 0.52 1.77 0.027 + 48. BD ( 1) C 4- C 6 146. RY ( 8) C 3 0.51 3.14 0.036 + 48. BD ( 1) C 4- C 6 254. RY ( 1) C 7 0.78 2.62 0.040 + 48. BD ( 1) C 4- C 6 255. RY ( 2) C 7 0.74 2.00 0.034 + 49. BD ( 2) C 4- C 6 64. BD*( 2) C 2- C 3 40.21 0.39 0.112 + 49. BD ( 2) C 4- C 6 74. BD*( 2) C 7- C 8 29.57 0.41 0.098 + 49. BD ( 2) C 4- C 6 141. RY ( 3) C 3 2.43 0.90 0.042 + 49. BD ( 2) C 4- C 6 191. RY ( 1) I 5 2.31 1.04 0.044 + 49. BD ( 2) C 4- C 6 358. RY ( 1) O 11 1.13 1.15 0.032 + 50. BD ( 1) C 6- C 7 68. BD*( 1) C 4- I 5 5.52 0.83 0.061 + 50. BD ( 1) C 6- C 7 69. BD*( 1) C 4- C 6 2.81 1.30 0.054 + 50. BD ( 1) C 6- C 7 73. BD*( 1) C 7- C 8 1.64 1.34 0.042 + 50. BD ( 1) C 6- C 7 76. BD*( 1) C 8- H 13 2.98 1.17 0.053 + 50. BD ( 1) C 6- C 7 77. BD*( 1) C 9- C 10 0.58 1.08 0.022 + 50. BD ( 1) C 6- C 7 78. BD*( 1) C 9- H 14 0.85 1.13 0.028 + 50. BD ( 1) C 6- C 7 165. RY ( 1) C 4 1.23 1.82 0.042 + 50. BD ( 1) C 6- C 7 168. RY ( 4) C 4 0.53 2.33 0.031 + 50. BD ( 1) C 6- C 7 281. RY ( 2) C 8 2.11 2.05 0.059 + 50. BD ( 1) C 6- C 7 306. RY ( 1) C 9 0.68 2.08 0.034 + 50. BD ( 1) C 6- C 7 359. RY ( 2) O 11 0.63 1.79 0.030 + 51. BD ( 1) C 6- O 11 66. BD*( 1) C 3- C 4 1.33 1.50 0.040 + 51. BD ( 1) C 6- O 11 69. BD*( 1) C 4- C 6 0.72 1.49 0.029 + 51. BD ( 1) C 6- O 11 73. BD*( 1) C 7- C 8 2.14 1.54 0.051 + 51. BD ( 1) C 6- O 11 77. BD*( 1) C 9- C 10 0.55 1.28 0.024 + 51. BD ( 1) C 6- O 11 81. BD*( 1) C 10- H 16 0.57 1.32 0.025 + 51. BD ( 1) C 6- O 11 166. RY ( 2) C 4 0.53 2.46 0.032 + 51. BD ( 1) C 6- O 11 332. RY ( 1) C 10 0.57 2.20 0.032 + 51. BD ( 1) C 6- O 11 334. RY ( 3) C 10 0.72 2.29 0.036 + 52. BD ( 1) C 7- C 8 62. BD*( 1)Br 1- C 2 5.19 0.88 0.060 + 52. BD ( 1) C 7- C 8 65. BD*( 1) C 2- C 8 1.77 1.31 0.043 + 52. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 7 1.61 1.30 0.041 + 52. BD ( 1) C 7- C 8 72. BD*( 1) C 6- O 11 2.67 1.16 0.050 + 52. BD ( 1) C 7- C 8 75. BD*( 1) C 7- C 9 0.99 1.15 0.030 + 52. BD ( 1) C 7- C 8 76. BD*( 1) C 8- H 13 0.68 1.18 0.025 + 52. BD ( 1) C 7- C 8 113. RY ( 1) C 2 0.89 2.19 0.039 + 52. BD ( 1) C 7- C 8 232. RY ( 5) C 6 0.50 2.77 0.033 + 52. BD ( 1) C 7- C 8 306. RY ( 1) C 9 0.65 2.09 0.033 + 53. BD ( 2) C 7- C 8 64. BD*( 2) C 2- C 3 32.31 0.38 0.099 + 53. BD ( 2) C 7- C 8 70. BD*( 2) C 4- C 6 37.13 0.38 0.106 + 53. BD ( 2) C 7- C 8 78. BD*( 1) C 9- H 14 2.24 0.76 0.037 + 53. BD ( 2) C 7- C 8 79. BD*( 1) C 9- H 15 3.79 0.75 0.048 + 53. BD ( 2) C 7- C 8 115. RY ( 3) C 2 0.80 1.33 0.029 + 54. BD ( 1) C 7- C 9 65. BD*( 1) C 2- C 8 2.29 1.24 0.048 + 54. BD ( 1) C 7- C 9 69. BD*( 1) C 4- C 6 4.64 1.24 0.068 + 54. BD ( 1) C 7- C 9 72. BD*( 1) C 6- O 11 1.29 1.09 0.033 + 54. BD ( 1) C 7- C 9 73. BD*( 1) C 7- C 8 0.88 1.28 0.030 + 54. BD ( 1) C 7- C 9 80. BD*( 1) C 10- O 11 2.23 0.97 0.042 + 54. BD ( 1) C 7- C 9 81. BD*( 1) C 10- H 16 1.05 1.07 0.030 + 54. BD ( 1) C 7- C 9 280. RY ( 1) C 8 0.68 2.07 0.034 + 54. BD ( 1) C 7- C 9 283. RY ( 4) C 8 0.59 2.51 0.034 + 55. BD ( 1) C 8- H 13 62. BD*( 1)Br 1- C 2 0.65 0.76 0.020 + 55. BD ( 1) C 8- H 13 63. BD*( 1) C 2- C 3 4.83 1.19 0.068 + 55. BD ( 1) C 8- H 13 71. BD*( 1) C 6- C 7 4.89 1.18 0.068 + 55. BD ( 1) C 8- H 13 113. RY ( 1) C 2 1.34 2.07 0.047 + 55. BD ( 1) C 8- H 13 254. RY ( 1) C 7 2.10 2.47 0.064 + 56. BD ( 1) C 9- C 10 69. BD*( 1) C 4- C 6 0.72 1.23 0.027 + 56. BD ( 1) C 9- C 10 71. BD*( 1) C 6- C 7 0.83 1.23 0.029 + 56. BD ( 1) C 9- C 10 73. BD*( 1) C 7- C 8 5.02 1.28 0.071 + 56. BD ( 1) C 9- C 10 255. RY ( 2) C 7 0.74 1.90 0.034 + 57. BD ( 1) C 9- H 14 71. BD*( 1) C 6- C 7 1.63 1.18 0.039 + 57. BD ( 1) C 9- H 14 74. BD*( 2) C 7- C 8 3.09 0.65 0.040 + 57. BD ( 1) C 9- H 14 80. BD*( 1) C 10- O 11 2.03 0.91 0.038 + 57. BD ( 1) C 9- H 14 82. BD*( 1) C 10- H 17 0.90 0.99 0.027 + 57. BD ( 1) C 9- H 14 256. RY ( 3) C 7 0.80 1.59 0.032 + 58. BD ( 1) C 9- H 15 71. BD*( 1) C 6- C 7 0.56 1.17 0.023 + 58. BD ( 1) C 9- H 15 74. BD*( 2) C 7- C 8 5.83 0.65 0.055 + 58. BD ( 1) C 9- H 15 81. BD*( 1) C 10- H 16 0.90 1.00 0.027 + 58. BD ( 1) C 9- H 15 82. BD*( 1) C 10- H 17 1.55 0.99 0.035 + 59. BD ( 1) C 10- O 11 69. BD*( 1) C 4- C 6 5.67 1.40 0.080 + 59. BD ( 1) C 10- O 11 71. BD*( 1) C 6- C 7 0.75 1.40 0.029 + 59. BD ( 1) C 10- O 11 78. BD*( 1) C 9- H 14 0.65 1.24 0.025 + 59. BD ( 1) C 10- O 11 229. RY ( 2) C 6 0.76 2.26 0.037 + 60. BD ( 1) C 10- H 16 72. BD*( 1) C 6- O 11 2.02 1.04 0.041 + 60. BD ( 1) C 10- H 16 75. BD*( 1) C 7- C 9 1.07 1.04 0.030 + 60. BD ( 1) C 10- H 16 79. BD*( 1) C 9- H 15 0.94 1.02 0.028 + 61. BD ( 1) C 10- H 17 72. BD*( 1) C 6- O 11 0.72 1.04 0.024 + 61. BD ( 1) C 10- H 17 78. BD*( 1) C 9- H 14 0.81 1.02 0.026 + 61. BD ( 1) C 10- H 17 79. BD*( 1) C 9- H 15 1.86 1.01 0.039 + 61. BD ( 1) C 10- H 17 358. RY ( 1) O 11 0.70 1.40 0.028 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C8H6IOBr) + ------ Lewis -------------------------------------- + 1. CR ( 1)Br 1 2.00000 -468.48910 + 2. CR ( 2)Br 1 2.00000 -71.62111 + 3. CR ( 3)Br 1 1.99999 -14.51920 + 4. CR ( 4)Br 1 2.00000 -42.03020 + 5. CR ( 5)Br 1 2.00000 -21.07827 + 6. CR ( 6)Br 1 2.00000 -42.02609 + 7. CR ( 7)Br 1 2.00000 -21.07380 + 8. CR ( 8)Br 1 2.00000 -42.02456 + 9. CR ( 9)Br 1 2.00000 -21.07211 + 10. CR (10)Br 1 1.99999 -2.74229 + 11. CR (11)Br 1 2.00000 -2.74013 + 12. CR (12)Br 1 2.00000 -2.73485 + 13. CR (13)Br 1 1.99999 -2.74221 + 14. CR (14)Br 1 1.99999 -2.73603 + 15. CR ( 1) C 2 1.99999 -10.34994 + 16. CR ( 1) C 3 1.99999 -10.31289 + 17. CR ( 1) C 4 1.99999 -10.34332 + 18. CR ( 1) I 5 2.00000 -6.96296 + 19. CR ( 2) I 5 2.00000 -4.97962 + 20. CR ( 3) I 5 2.00000 -4.97442 + 21. CR ( 4) I 5 2.00000 -4.97094 + 22. CR ( 5) I 5 1.99996 -2.01391 + 23. CR ( 6) I 5 1.99999 -2.01063 + 24. CR ( 7) I 5 1.99999 -2.00618 + 25. CR ( 8) I 5 1.99998 -2.01376 + 26. CR ( 9) I 5 1.99998 -2.00682 + 27. CR ( 1) C 6 1.99999 -10.36212 + 28. CR ( 1) C 7 1.99999 -10.31353 + 29. CR ( 1) C 8 1.99999 -10.31167 + 30. CR ( 1) C 9 1.99999 -10.31441 + 31. CR ( 1) C 10 1.99999 -10.35679 + 32. CR ( 1) O 11 1.99999 -19.29579 + 33. LP ( 1)Br 1 1.99179 -0.75577 65(v),63(v),113(v) + 34. LP ( 2)Br 1 1.97195 -0.37009 63(v),65(v),114(v),66(r) + 73(r) + 35. LP ( 3)Br 1 1.94790 -0.36765 64(v),115(v) + 36. LP ( 1) I 5 1.99432 -0.70438 66(v),69(v),166(v) + 37. LP ( 2) I 5 1.97309 -0.33680 69(v),66(v),63(r) + 38. LP ( 3) I 5 1.94945 -0.33573 70(v),167(v) + 39. LP ( 1) O 11 1.96575 -0.61196 71(v),77(v),332(v),228(v) + 81(v),229(v),68(r) + 40. LP ( 2) O 11 1.84386 -0.40238 70(v),82(v),81(v),230(v) + 333(v),77(v) + 41. BD ( 1)Br 1- C 2 1.98249 -0.63975 66(v),73(v),280(v),140(v) + 139(v),67(v),76(v) + 42. BD ( 1) C 2- C 3 1.97777 -0.72110 68(v),76(v),66(g),280(v) + 65(g),166(v),67(g) + 43. BD ( 2) C 2- C 3 1.70776 -0.34042 74(v),70(v),83(v),282(v) + 167(v) + 44. BD ( 1) C 2- C 8 1.98148 -0.71703 75(v),67(v),254(v),73(g) + 63(g),139(v),76(g),140(v) + 45. BD ( 1) C 3- C 4 1.97492 -0.71726 72(v),62(v),63(g),228(v) + 69(g),113(v),67(g) + 46. BD ( 1) C 3- H 12 1.97743 -0.58257 65(v),69(v),113(v),166(v) + 62(v) + 47. BD ( 1) C 4- I 5 1.97668 -0.57638 71(v),63(v),228(v),139(v) + 72(v),67(v) + 48. BD ( 1) C 4- C 6 1.98013 -0.73492 67(v),80(v),71(g),75(v) + 139(v),66(g),72(g),254(v) + 255(v),140(v),146(v) + 49. BD ( 2) C 4- C 6 1.66539 -0.34282 64(v),74(v),141(v),191(v) + 358(v) + 50. BD ( 1) C 6- C 7 1.96890 -0.70059 68(v),76(v),69(g),281(v) + 73(g),165(v),78(v),306(v) + 359(v),77(v),168(v) + 51. BD ( 1) C 6- O 11 1.99060 -0.89911 73(v),66(v),69(g),334(v) + 332(v),81(v),77(v),166(v) + 52. BD ( 1) C 7- C 8 1.97362 -0.70990 62(v),72(v),65(g),71(g) + 75(g),113(v),76(g),306(v) + 232(v) + 53. BD ( 2) C 7- C 8 1.69283 -0.33070 70(v),64(v),79(v),78(v) + 115(v) + 54. BD ( 1) C 7- C 9 1.97386 -0.64418 69(v),65(v),80(v),72(v) + 81(v),73(g),280(v),283(v) + 55. BD ( 1) C 8- H 13 1.97914 -0.58734 71(v),63(v),254(v),113(v) + 62(v) + 56. BD ( 1) C 9- C 10 1.98795 -0.63735 73(v),71(v),255(v),69(r) + 57. BD ( 1) C 9- H 14 1.97882 -0.58254 74(v),80(v),71(v),82(v) + 256(v) + 58. BD ( 1) C 9- H 15 1.97576 -0.57793 74(v),82(v),81(v),71(v) + 59. BD ( 1) C 10- O 11 1.98621 -0.81017 69(v),229(v),71(v),78(v) + 60. BD ( 1) C 10- H 16 1.98931 -0.59558 72(v),75(v),79(v) + 61. BD ( 1) C 10- H 17 1.98999 -0.59128 79(v),78(v),72(v),358(v) + ------ non-Lewis ---------------------------------- + 62. BD*( 1)Br 1- C 2 0.02755 0.16799 + 63. BD*( 1) C 2- C 3 0.02859 0.60356 + 64. BD*( 2) C 2- C 3 0.38393 0.05132 + 65. BD*( 1) C 2- C 8 0.02531 0.59570 + 66. BD*( 1) C 3- C 4 0.02267 0.60263 + 67. BD*( 1) C 3- H 12 0.01436 0.46784 + 68. BD*( 1) C 4- I 5 0.02839 0.13334 + 69. BD*( 1) C 4- C 6 0.03504 0.59478 + 70. BD*( 2) C 4- C 6 0.41879 0.04698 + 71. BD*( 1) C 6- C 7 0.03768 0.59445 + 72. BD*( 1) C 6- O 11 0.02522 0.44727 + 73. BD*( 1) C 7- C 8 0.01949 0.63830 + 74. BD*( 2) C 7- C 8 0.34211 0.06883 + 75. BD*( 1) C 7- C 9 0.01585 0.44488 + 76. BD*( 1) C 8- H 13 0.01421 0.46949 + 77. BD*( 1) C 9- C 10 0.01496 0.38130 + 78. BD*( 1) C 9- H 14 0.01093 0.43006 + 79. BD*( 1) C 9- H 15 0.01687 0.42358 + 80. BD*( 1) C 10- O 11 0.01763 0.32733 + 81. BD*( 1) C 10- H 16 0.01553 0.42207 + 82. BD*( 1) C 10- H 17 0.02345 0.41131 + 83. RY ( 1)Br 1 0.00353 0.75807 + 84. RY ( 2)Br 1 0.00112 1.04387 + 85. RY ( 3)Br 1 0.00022 0.94005 + 86. RY ( 4)Br 1 0.00015 0.92006 + 87. RY ( 5)Br 1 0.00012 0.52079 + 88. RY ( 6)Br 1 0.00004 1.27517 + 89. RY ( 7)Br 1 0.00002 1.20767 + 90. RY ( 8)Br 1 0.00001 0.87865 + 91. RY ( 9)Br 1 0.00001 1.33812 + 92. RY (10)Br 1 0.00001 1.42061 + 93. RY (11)Br 1 0.00000 2.42078 + 94. RY (12)Br 1 0.00000 3.52389 + 95. RY (13)Br 1 0.00000 1.59525 + 96. RY (14)Br 1 0.00000 2.42112 + 97. RY (15)Br 1 0.00000 2.95030 + 98. RY (16)Br 1 0.00000 2.62644 + 99. RY (17)Br 1 0.00000 2.30762 + 100. RY (18)Br 1 0.00000 2.57780 + 101. RY (19)Br 1 0.00000 2.93721 + 102. RY (20)Br 1 0.00000 1.83541 + 103. RY (21)Br 1 0.00000 3.54209 + 104. RY (22)Br 1 0.00000 2.54689 + 105. RY (23)Br 1 0.00000 1.69407 + 106. RY (24)Br 1 0.00000 2.18587 + 107. RY (25)Br 1 0.00000 3.86557 + 108. RY (26)Br 1 0.00000 2.94151 + 109. RY (27)Br 1 0.00000 2.67528 + 110. RY (28)Br 1 0.00000 2.38896 + 111. RY (29)Br 1 0.00000 3.01239 + 112. RY (30)Br 1 0.00000 2.60749 + 113. RY ( 1) C 2 0.00507 1.48033 + 114. RY ( 2) C 2 0.00462 1.15504 + 115. RY ( 3) C 2 0.00275 0.99488 + 116. RY ( 4) C 2 0.00057 1.31405 + 117. RY ( 5) C 2 0.00053 1.70149 + 118. RY ( 6) C 2 0.00049 2.59520 + 119. RY ( 7) C 2 0.00030 1.02869 + 120. RY ( 8) C 2 0.00025 3.55790 + 121. RY ( 9) C 2 0.00019 2.89453 + 122. RY (10) C 2 0.00008 2.40331 + 123. RY (11) C 2 0.00005 2.71408 + 124. RY (12) C 2 0.00002 1.99075 + 125. RY (13) C 2 0.00002 3.79556 + 126. RY (14) C 2 0.00001 2.33212 + 127. RY (15) C 2 0.00001 3.15379 + 128. RY (16) C 2 0.00000 3.76297 + 129. RY (17) C 2 0.00000 3.83634 + 130. RY (18) C 2 0.00000 9.73551 + 131. RY (19) C 2 0.00000 6.62921 + 132. RY (20) C 2 0.00000 4.31697 + 133. RY (21) C 2 0.00000 3.08311 + 134. RY (22) C 2 0.00000 2.80525 + 135. RY (23) C 2 0.00000 5.14176 + 136. RY (24) C 2 0.00000 3.18524 + 137. RY (25) C 2 0.00000 3.43603 + 138. RY (26) C 2 0.00000 3.33846 + 139. RY ( 1) C 3 0.00533 1.34158 + 140. RY ( 2) C 3 0.00366 1.03066 + 141. RY ( 3) C 3 0.00138 0.55891 + 142. RY ( 4) C 3 0.00074 1.64121 + 143. RY ( 5) C 3 0.00045 1.94057 + 144. RY ( 6) C 3 0.00044 2.67819 + 145. RY ( 7) C 3 0.00030 1.51863 + 146. RY ( 8) C 3 0.00027 2.40672 + 147. RY ( 9) C 3 0.00022 2.53686 + 148. RY (10) C 3 0.00004 3.10826 + 149. RY (11) C 3 0.00002 3.09273 + 150. RY (12) C 3 0.00001 3.09112 + 151. RY (13) C 3 0.00001 2.75082 + 152. RY (14) C 3 0.00001 3.13345 + 153. RY (15) C 3 0.00001 2.99629 + 154. RY (16) C 3 0.00000 1.62384 + 155. RY (17) C 3 0.00000 3.10973 + 156. RY (18) C 3 0.00000 13.32813 + 157. RY (19) C 3 0.00000 3.83857 + 158. RY (20) C 3 0.00000 4.26587 + 159. RY (21) C 3 0.00000 3.23140 + 160. RY (22) C 3 0.00000 5.66049 + 161. RY (23) C 3 0.00000 5.49710 + 162. RY (24) C 3 0.00000 3.83030 + 163. RY (25) C 3 0.00000 3.14680 + 164. RY (26) C 3 0.00000 3.69948 + 165. RY ( 1) C 4 0.00442 1.12018 + 166. RY ( 2) C 4 0.00393 1.56566 + 167. RY ( 3) C 4 0.00242 0.88671 + 168. RY ( 4) C 4 0.00103 1.62500 + 169. RY ( 5) C 4 0.00064 1.58592 + 170. RY ( 6) C 4 0.00054 1.19367 + 171. RY ( 7) C 4 0.00039 2.61484 + 172. RY ( 8) C 4 0.00023 3.21088 + 173. RY ( 9) C 4 0.00017 2.75659 + 174. RY (10) C 4 0.00011 2.97501 + 175. RY (11) C 4 0.00009 2.35601 + 176. RY (12) C 4 0.00005 2.80759 + 177. RY (13) C 4 0.00003 3.81041 + 178. RY (14) C 4 0.00002 3.96801 + 179. RY (15) C 4 0.00001 2.33758 + 180. RY (16) C 4 0.00001 3.55319 + 181. RY (17) C 4 0.00000 3.00897 + 182. RY (18) C 4 0.00000 3.90186 + 183. RY (19) C 4 0.00000 3.96454 + 184. RY (20) C 4 0.00000 3.89008 + 185. RY (21) C 4 0.00000 10.68391 + 186. RY (22) C 4 0.00000 3.27874 + 187. RY (23) C 4 0.00000 3.52490 + 188. RY (24) C 4 0.00000 8.58392 + 189. RY (25) C 4 0.00000 2.91850 + 190. RY (26) C 4 0.00000 3.41900 + 191. RY ( 1) I 5 0.00341 0.69551 + 192. RY ( 2) I 5 0.00085 1.03611 + 193. RY ( 3) I 5 0.00038 1.05691 + 194. RY ( 4) I 5 0.00014 0.75887 + 195. RY ( 5) I 5 0.00010 0.68091 + 196. RY ( 6) I 5 0.00009 0.89890 + 197. RY ( 7) I 5 0.00006 0.53663 + 198. RY ( 8) I 5 0.00003 2.01322 + 199. RY ( 9) I 5 0.00002 1.07375 + 200. RY (10) I 5 0.00001 1.58507 + 201. RY (11) I 5 0.00001 1.33211 + 202. RY (12) I 5 0.00001 1.51724 + 203. RY (13) I 5 0.00001 1.49360 + 204. RY (14) I 5 0.00001 1.95089 + 205. RY (15) I 5 0.00000 2.04694 + 206. RY (16) I 5 0.00000 2.27014 + 207. RY (17) I 5 0.00000 2.16286 + 208. RY (18) I 5 0.00000 2.55658 + 209. RY (19) I 5 0.00000 1.54843 + 210. RY (20) I 5 0.00000 77.67008 + 211. RY (21) I 5 0.00000 8.50543 + 212. RY (22) I 5 0.00000 32.09649 + 213. RY (23) I 5 0.00000 6.62980 + 214. RY (24) I 5 0.00000 2.09895 + 215. RY (25) I 5 0.00000 29.16272 + 216. RY (26) I 5 0.00000 18.47511 + 217. RY (27) I 5 0.00000 1.53274 + 218. RY (28) I 5 0.00000 5.34593 + 219. RY (29) I 5 0.00000 2.58309 + 220. RY (30) I 5 0.00000 29.45560 + 221. RY (31) I 5 0.00000 20.38107 + 222. RY (32) I 5 0.00000 2.97433 + 223. RY (33) I 5 0.00000 24.07961 + 224. RY (34) I 5 0.00000 5.64842 + 225. RY (35) I 5 0.00000 15.17657 + 226. RY (36) I 5 0.00000 3.08134 + 227. RY (37) I 5 0.00000 5.60851 + 228. RY ( 1) C 6 0.00569 1.32433 + 229. RY ( 2) C 6 0.00368 1.44736 + 230. RY ( 3) C 6 0.00242 1.90293 + 231. RY ( 4) C 6 0.00169 0.77944 + 232. RY ( 5) C 6 0.00150 2.06021 + 233. RY ( 6) C 6 0.00061 1.63378 + 234. RY ( 7) C 6 0.00038 2.65416 + 235. RY ( 8) C 6 0.00035 2.69978 + 236. RY ( 9) C 6 0.00034 2.19059 + 237. RY (10) C 6 0.00013 3.13643 + 238. RY (11) C 6 0.00009 3.24932 + 239. RY (12) C 6 0.00009 2.83697 + 240. RY (13) C 6 0.00006 3.05498 + 241. RY (14) C 6 0.00005 3.24516 + 242. RY (15) C 6 0.00002 3.13459 + 243. RY (16) C 6 0.00002 3.03197 + 244. RY (17) C 6 0.00001 3.10380 + 245. RY (18) C 6 0.00001 3.03688 + 246. RY (19) C 6 0.00000 6.73453 + 247. RY (20) C 6 0.00000 4.90345 + 248. RY (21) C 6 0.00000 4.44397 + 249. RY (22) C 6 0.00000 12.36213 + 250. RY (23) C 6 0.00000 3.83747 + 251. RY (24) C 6 0.00000 3.52753 + 252. RY (25) C 6 0.00000 3.06872 + 253. RY (26) C 6 0.00000 4.33784 + 254. RY ( 1) C 7 0.00337 1.88187 + 255. RY ( 2) C 7 0.00256 1.26501 + 256. RY ( 3) C 7 0.00166 1.00982 + 257. RY ( 4) C 7 0.00075 1.47043 + 258. RY ( 5) C 7 0.00048 3.05337 + 259. RY ( 6) C 7 0.00042 3.04001 + 260. RY ( 7) C 7 0.00032 1.75070 + 261. RY ( 8) C 7 0.00025 3.39877 + 262. RY ( 9) C 7 0.00022 2.81574 + 263. RY (10) C 7 0.00012 2.84700 + 264. RY (11) C 7 0.00009 2.35919 + 265. RY (12) C 7 0.00006 4.12998 + 266. RY (13) C 7 0.00003 2.85058 + 267. RY (14) C 7 0.00003 2.78619 + 268. RY (15) C 7 0.00002 2.90158 + 269. RY (16) C 7 0.00001 2.69275 + 270. RY (17) C 7 0.00001 3.31603 + 271. RY (18) C 7 0.00001 3.80084 + 272. RY (19) C 7 0.00000 4.12301 + 273. RY (20) C 7 0.00000 2.59225 + 274. RY (21) C 7 0.00000 5.08804 + 275. RY (22) C 7 0.00000 3.58831 + 276. RY (23) C 7 0.00000 4.21124 + 277. RY (24) C 7 0.00000 2.95433 + 278. RY (25) C 7 0.00000 3.46582 + 279. RY (26) C 7 0.00000 15.28870 + 280. RY ( 1) C 8 0.00416 1.42780 + 281. RY ( 2) C 8 0.00253 1.34924 + 282. RY ( 3) C 8 0.00127 0.64238 + 283. RY ( 4) C 8 0.00092 1.86465 + 284. RY ( 5) C 8 0.00042 2.78948 + 285. RY ( 6) C 8 0.00031 2.03375 + 286. RY ( 7) C 8 0.00023 2.46200 + 287. RY ( 8) C 8 0.00013 1.76692 + 288. RY ( 9) C 8 0.00007 2.15979 + 289. RY (10) C 8 0.00004 3.14522 + 290. RY (11) C 8 0.00003 3.24906 + 291. RY (12) C 8 0.00002 2.46838 + 292. RY (13) C 8 0.00001 2.92952 + 293. RY (14) C 8 0.00001 2.34201 + 294. RY (15) C 8 0.00001 2.98637 + 295. RY (16) C 8 0.00000 4.58788 + 296. RY (17) C 8 0.00000 2.45651 + 297. RY (18) C 8 0.00000 2.84217 + 298. RY (19) C 8 0.00000 4.19207 + 299. RY (20) C 8 0.00000 3.16229 + 300. RY (21) C 8 0.00000 4.51372 + 301. RY (22) C 8 0.00000 2.88018 + 302. RY (23) C 8 0.00000 3.43999 + 303. RY (24) C 8 0.00000 3.23265 + 304. RY (25) C 8 0.00000 3.03271 + 305. RY (26) C 8 0.00000 17.71193 + 306. RY ( 1) C 9 0.00147 1.37894 + 307. RY ( 2) C 9 0.00093 1.52137 + 308. RY ( 3) C 9 0.00068 1.40894 + 309. RY ( 4) C 9 0.00046 1.86505 + 310. RY ( 5) C 9 0.00035 2.13538 + 311. RY ( 6) C 9 0.00017 2.41764 + 312. RY ( 7) C 9 0.00012 1.97207 + 313. RY ( 8) C 9 0.00010 2.43194 + 314. RY ( 9) C 9 0.00008 1.45555 + 315. RY (10) C 9 0.00004 2.29815 + 316. RY (11) C 9 0.00003 1.83210 + 317. RY (12) C 9 0.00002 2.89882 + 318. RY (13) C 9 0.00001 2.66371 + 319. RY (14) C 9 0.00001 3.66694 + 320. RY (15) C 9 0.00000 3.07654 + 321. RY (16) C 9 0.00000 3.12885 + 322. RY (17) C 9 0.00000 3.34188 + 323. RY (18) C 9 0.00000 3.83081 + 324. RY (19) C 9 0.00000 4.21744 + 325. RY (20) C 9 0.00000 6.88057 + 326. RY (21) C 9 0.00000 9.21819 + 327. RY (22) C 9 0.00000 6.00547 + 328. RY (23) C 9 0.00000 4.20192 + 329. RY (24) C 9 0.00000 3.52441 + 330. RY (25) C 9 0.00000 3.62703 + 331. RY (26) C 9 0.00000 3.77213 + 332. RY ( 1) C 10 0.00282 1.30264 + 333. RY ( 2) C 10 0.00159 1.57982 + 334. RY ( 3) C 10 0.00137 1.38959 + 335. RY ( 4) C 10 0.00068 1.53337 + 336. RY ( 5) C 10 0.00022 2.06889 + 337. RY ( 6) C 10 0.00015 2.69502 + 338. RY ( 7) C 10 0.00011 3.61740 + 339. RY ( 8) C 10 0.00008 2.16089 + 340. RY ( 9) C 10 0.00004 2.65286 + 341. RY (10) C 10 0.00003 2.81617 + 342. RY (11) C 10 0.00002 2.17760 + 343. RY (12) C 10 0.00001 2.45922 + 344. RY (13) C 10 0.00000 4.14566 + 345. RY (14) C 10 0.00000 2.52897 + 346. RY (15) C 10 0.00000 3.35505 + 347. RY (16) C 10 0.00000 2.10295 + 348. RY (17) C 10 0.00000 6.06350 + 349. RY (18) C 10 0.00000 3.43271 + 350. RY (19) C 10 0.00000 3.79910 + 351. RY (20) C 10 0.00000 3.44422 + 352. RY (21) C 10 0.00000 5.81904 + 353. RY (22) C 10 0.00000 3.98553 + 354. RY (23) C 10 0.00000 3.47021 + 355. RY (24) C 10 0.00000 3.49151 + 356. RY (25) C 10 0.00000 8.13115 + 357. RY (26) C 10 0.00000 3.38773 + 358. RY ( 1) O 11 0.00309 0.80884 + 359. RY ( 2) O 11 0.00160 1.09017 + 360. RY ( 3) O 11 0.00031 1.99551 + 361. RY ( 4) O 11 0.00020 2.87012 + 362. RY ( 5) O 11 0.00016 3.03884 + 363. RY ( 6) O 11 0.00014 3.75646 + 364. RY ( 7) O 11 0.00009 2.60154 + 365. RY ( 8) O 11 0.00004 2.18760 + 366. RY ( 9) O 11 0.00003 4.67018 + 367. RY (10) O 11 0.00002 4.78621 + 368. RY (11) O 11 0.00001 3.35501 + 369. RY (12) O 11 0.00001 5.34904 + 370. RY (13) O 11 0.00001 4.90145 + 371. RY (14) O 11 0.00000 4.73291 + 372. RY (15) O 11 0.00000 5.82067 + 373. RY (16) O 11 0.00000 6.33638 + 374. RY (17) O 11 0.00000 11.61526 + 375. RY (18) O 11 0.00000 5.50489 + 376. RY (19) O 11 0.00000 11.06315 + 377. RY (20) O 11 0.00000 8.45151 + 378. RY (21) O 11 0.00000 6.71651 + 379. RY (22) O 11 0.00000 14.52714 + 380. RY (23) O 11 0.00000 9.93818 + 381. RY (24) O 11 0.00000 9.54017 + 382. RY (25) O 11 0.00000 4.69469 + 383. RY (26) O 11 0.00000 6.41888 + 384. RY ( 1) H 12 0.00084 0.60214 + 385. RY ( 2) H 12 0.00012 2.20039 + 386. RY ( 3) H 12 0.00011 2.43663 + 387. RY ( 4) H 12 0.00009 2.29255 + 388. RY ( 5) H 12 0.00001 3.02684 + 389. RY ( 1) H 13 0.00065 0.66495 + 390. RY ( 2) H 13 0.00012 2.21662 + 391. RY ( 3) H 13 0.00011 2.11007 + 392. RY ( 4) H 13 0.00007 2.52916 + 393. RY ( 5) H 13 0.00001 3.05483 + 394. RY ( 1) H 14 0.00034 1.00299 + 395. RY ( 2) H 14 0.00012 2.34136 + 396. RY ( 3) H 14 0.00006 2.35243 + 397. RY ( 4) H 14 0.00002 2.38446 + 398. RY ( 5) H 14 0.00000 2.33869 + 399. RY ( 1) H 15 0.00073 0.79883 + 400. RY ( 2) H 15 0.00011 2.40194 + 401. RY ( 3) H 15 0.00005 2.35293 + 402. RY ( 4) H 15 0.00002 2.53528 + 403. RY ( 5) H 15 0.00000 2.35349 + 404. RY ( 1) H 16 0.00036 0.79130 + 405. RY ( 2) H 16 0.00012 2.35897 + 406. RY ( 3) H 16 0.00005 2.30680 + 407. RY ( 4) H 16 0.00003 2.24373 + 408. RY ( 5) H 16 0.00001 2.55101 + 409. RY ( 1) H 17 0.00080 0.70570 + 410. RY ( 2) H 17 0.00012 2.33400 + 411. RY ( 3) H 17 0.00003 2.34279 + 412. RY ( 4) H 17 0.00002 2.27962 + 413. RY ( 5) H 17 0.00001 2.59540 + ------------------------------- + Total Lewis 148.34886 ( 98.8992%) + Valence non-Lewis 1.53859 ( 1.0257%) + Rydberg non-Lewis 0.11255 ( 0.0750%) + ------------------------------- + Total unit 1 150.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 1 3 5 3 11 2 END + BOND S 1 2 D 2 3 S 2 8 S 3 4 S 3 12 S 4 5 D 4 6 S 6 7 S 6 11 D 7 8 S 7 9 + S 8 13 S 9 10 S 9 14 S 9 15 S 10 11 S 10 16 S 10 17 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.48910 1. CR ( 1)Br 1 + 2. 2.00000 -71.62111 2. CR ( 2)Br 1 + 3. 2.00000 -42.03020 4. CR ( 4)Br 1 + 4. 2.00000 -42.02609 6. CR ( 6)Br 1 + 5. 2.00000 -42.02456 8. CR ( 8)Br 1 + 6. 2.00000 -21.07827 5. CR ( 5)Br 1 + 7. 2.00000 -21.07380 7. CR ( 7)Br 1 + 8. 2.00000 -21.07211 9. CR ( 9)Br 1 + 9. 2.00000 -2.73485 12. CR (12)Br 1 + 10. 2.00000 -6.96296 18. CR ( 1) I 5 + 11. 2.00000 -4.97962 19. CR ( 2) I 5 + 12. 2.00000 -4.97442 20. CR ( 3) I 5 + 13. 2.00000 -4.97094 21. CR ( 4) I 5 + 14. 2.00000 -2.74013 11. CR (11)Br 1 + 15. 1.99999 -2.73603 14. CR (14)Br 1 + 16. 1.99999 -19.29579 32. CR ( 1) O 11 + 17. 1.99999 -2.74221 13. CR (13)Br 1 + 18. 1.99999 -2.74229 10. CR (10)Br 1 + 19. 1.99999 -10.34994 15. CR ( 1) C 2 + 20. 1.99999 -10.31289 16. CR ( 1) C 3 + 21. 1.99999 -10.34332 17. CR ( 1) C 4 + 22. 1.99999 -2.00618 24. CR ( 7) I 5 + 23. 1.99999 -10.31167 29. CR ( 1) C 8 + 24. 1.99999 -10.31441 30. CR ( 1) C 9 + 25. 1.99999 -10.35679 31. CR ( 1) C 10 + 26. 1.99999 -14.51920 3. CR ( 3)Br 1 + 27. 1.99999 -2.01063 23. CR ( 6) I 5 + 28. 1.99999 -10.36212 27. CR ( 1) C 6 + 29. 1.99999 -10.31353 28. CR ( 1) C 7 + 30. 1.99998 -2.00682 26. CR ( 9) I 5 + 31. 1.99998 -2.01376 25. CR ( 8) I 5 + 32. 1.99996 -2.01391 22. CR ( 5) I 5 + 33. 1.99432 -0.70438 36. LP ( 1) I 5 + 34. 1.99179 -0.75577 33. LP ( 1)Br 1 + 35. 1.99060 -0.89911 51. BD ( 1) C 6- O 11 + 36. 1.98999 -0.59128 61. BD ( 1) C 10- H 17 + 37. 1.98931 -0.59558 60. BD ( 1) C 10- H 16 + 38. 1.98795 -0.63735 56. BD ( 1) C 9- C 10 + 39. 1.98621 -0.81017 59. BD ( 1) C 10- O 11 + 40. 1.98249 -0.63975 41. BD ( 1)Br 1- C 2 + 41. 1.98148 -0.71703 44. BD ( 1) C 2- C 8 + 42. 1.98013 -0.73492 48. BD ( 1) C 4- C 6 + 43. 1.97914 -0.58734 55. BD ( 1) C 8- H 13 + 44. 1.97882 -0.58254 57. BD ( 1) C 9- H 14 + 45. 1.97777 -0.72110 42. BD ( 1) C 2- C 3 + 46. 1.97743 -0.58257 46. BD ( 1) C 3- H 12 + 47. 1.97668 -0.57638 47. BD ( 1) C 4- I 5 + 48. 1.97576 -0.57793 58. BD ( 1) C 9- H 15 + 49. 1.97492 -0.71726 45. BD ( 1) C 3- C 4 + 50. 1.97386 -0.64418 54. BD ( 1) C 7- C 9 + 51. 1.97362 -0.70990 52. BD ( 1) C 7- C 8 + 52. 1.97309 -0.33680 37. LP ( 2) I 5 + 53. 1.97195 -0.37009 34. LP ( 2)Br 1 + 54. 1.96890 -0.70059 50. BD ( 1) C 6- C 7 + 55. 1.96575 -0.61196 39. LP ( 1) O 11 + 56. 1.94945 -0.33573 38. LP ( 3) I 5 + 57. 1.94790 -0.36765 35. LP ( 3)Br 1 + 58. 1.84386 -0.40238 40. LP ( 2) O 11 + 59. 1.70776 -0.34042 43. BD ( 2) C 2- C 3 + 60. 1.69283 -0.33070 53. BD ( 2) C 7- C 8 + 61. 1.66539 -0.34282 49. BD ( 2) C 4- C 6 + 62. 0.41879 0.04698 70. BD*( 2) C 4- C 6 + 63. 0.38393 0.05132 64. BD*( 2) C 2- C 3 + 64. 0.34211 0.06883 74. BD*( 2) C 7- C 8 + 65. 0.03768 0.59445 71. BD*( 1) C 6- C 7 + 66. 0.03504 0.59478 69. BD*( 1) C 4- C 6 + 67. 0.02859 0.60356 63. BD*( 1) C 2- C 3 + 68. 0.02839 0.13334 68. BD*( 1) C 4- I 5 + 69. 0.02755 0.16799 62. BD*( 1)Br 1- C 2 + 70. 0.02531 0.59570 65. BD*( 1) C 2- C 8 + 71. 0.02522 0.44727 72. BD*( 1) C 6- O 11 + 72. 0.02345 0.41131 82. BD*( 1) C 10- H 17 + 73. 0.02267 0.60263 66. BD*( 1) C 3- C 4 + 74. 0.01949 0.63830 73. BD*( 1) C 7- C 8 + 75. 0.01763 0.32733 80. BD*( 1) C 10- O 11 + 76. 0.01687 0.42358 79. BD*( 1) C 9- H 15 + 77. 0.01585 0.44488 75. BD*( 1) C 7- C 9 + 78. 0.01553 0.42207 81. BD*( 1) C 10- H 16 + 79. 0.01496 0.38130 77. BD*( 1) C 9- C 10 + 80. 0.01436 0.46784 67. BD*( 1) C 3- H 12 + 81. 0.01421 0.46949 76. BD*( 1) C 8- H 13 + 82. 0.01093 0.43006 78. BD*( 1) C 9- H 14 + 83. 0.00569 1.32433 228. RY ( 1) C 6 + 84. 0.00533 1.34158 139. RY ( 1) C 3 + 85. 0.00507 1.48033 113. RY ( 1) C 2 + 86. 0.00462 1.15504 114. RY ( 2) C 2 + 87. 0.00442 1.12018 165. RY ( 1) C 4 + 88. 0.00416 1.42780 280. RY ( 1) C 8 + 89. 0.00393 1.56566 166. RY ( 2) C 4 + 90. 0.00368 1.44736 229. RY ( 2) C 6 + 91. 0.00366 1.03066 140. RY ( 2) C 3 + 92. 0.00353 0.75807 83. RY ( 1)Br 1 + 93. 0.00341 0.69551 191. RY ( 1) I 5 + 94. 0.00337 1.88187 254. RY ( 1) C 7 + 95. 0.00309 0.80884 358. RY ( 1) O 11 + 96. 0.00282 1.30264 332. RY ( 1) C 10 + 97. 0.00275 0.99488 115. RY ( 3) C 2 + 98. 0.00256 1.26501 255. RY ( 2) C 7 + 99. 0.00253 1.34924 281. RY ( 2) C 8 + 100. 0.00242 0.88671 167. RY ( 3) C 4 + 101. 0.00242 1.90293 230. RY ( 3) C 6 + 102. 0.00169 0.77944 231. RY ( 4) C 6 + 103. 0.00166 1.00982 256. RY ( 3) C 7 + 104. 0.00160 1.09017 359. RY ( 2) O 11 + 105. 0.00159 1.57982 333. RY ( 2) C 10 + 106. 0.00150 2.06021 232. RY ( 5) C 6 + 107. 0.00147 1.37894 306. RY ( 1) C 9 + 108. 0.00138 0.55891 141. RY ( 3) C 3 + 109. 0.00137 1.38959 334. RY ( 3) C 10 + 110. 0.00127 0.64238 282. RY ( 3) C 8 + 111. 0.00112 1.04387 84. RY ( 2)Br 1 + 112. 0.00103 1.62500 168. RY ( 4) C 4 + 113. 0.00093 1.52137 307. RY ( 2) C 9 + 114. 0.00092 1.86465 283. RY ( 4) C 8 + 115. 0.00085 1.03611 192. RY ( 2) I 5 + 116. 0.00084 0.60214 384. RY ( 1) H 12 + 117. 0.00080 0.70570 409. RY ( 1) H 17 + 118. 0.00075 1.47043 257. RY ( 4) C 7 + 119. 0.00074 1.64121 142. RY ( 4) C 3 + 120. 0.00073 0.79883 399. RY ( 1) H 15 + 121. 0.00068 1.53337 335. RY ( 4) C 10 + 122. 0.00068 1.40894 308. RY ( 3) C 9 + 123. 0.00065 0.66495 389. RY ( 1) H 13 + 124. 0.00064 1.58592 169. RY ( 5) C 4 + 125. 0.00061 1.63378 233. RY ( 6) C 6 + 126. 0.00057 1.31405 116. RY ( 4) C 2 + 127. 0.00054 1.19367 170. RY ( 6) C 4 + 128. 0.00053 1.70149 117. RY ( 5) C 2 + 129. 0.00049 2.59520 118. RY ( 6) C 2 + 130. 0.00048 3.05337 258. RY ( 5) C 7 + 131. 0.00046 1.86505 309. RY ( 4) C 9 + 132. 0.00045 1.94057 143. RY ( 5) C 3 + 133. 0.00044 2.67819 144. RY ( 6) C 3 + 134. 0.00042 2.78948 284. RY ( 5) C 8 + 135. 0.00042 3.04001 259. RY ( 6) C 7 + 136. 0.00039 2.61484 171. RY ( 7) C 4 + 137. 0.00038 1.05691 193. RY ( 3) I 5 + 138. 0.00038 2.65416 234. RY ( 7) C 6 + 139. 0.00036 0.79130 404. RY ( 1) H 16 + 140. 0.00035 2.69978 235. RY ( 8) C 6 + 141. 0.00035 2.13538 310. RY ( 5) C 9 + 142. 0.00034 2.19059 236. RY ( 9) C 6 + 143. 0.00034 1.00299 394. RY ( 1) H 14 + 144. 0.00032 1.75070 260. RY ( 7) C 7 + 145. 0.00031 2.03375 285. RY ( 6) C 8 + 146. 0.00031 1.99551 360. RY ( 3) O 11 + 147. 0.00030 1.02869 119. RY ( 7) C 2 + 148. 0.00030 1.51863 145. RY ( 7) C 3 + 149. 0.00027 2.40672 146. RY ( 8) C 3 + 150. 0.00025 3.55790 120. RY ( 8) C 2 + 151. 0.00025 3.39877 261. RY ( 8) C 7 + 152. 0.00023 3.21088 172. RY ( 8) C 4 + 153. 0.00023 2.46200 286. RY ( 7) C 8 + 154. 0.00022 2.53686 147. RY ( 9) C 3 + 155. 0.00022 2.81574 262. RY ( 9) C 7 + 156. 0.00022 2.06889 336. RY ( 5) C 10 + 157. 0.00022 0.94005 85. RY ( 3)Br 1 + 158. 0.00020 2.87012 361. RY ( 4) O 11 + 159. 0.00019 2.89453 121. RY ( 9) C 2 + 160. 0.00017 2.41764 311. RY ( 6) C 9 + 161. 0.00017 2.75659 173. RY ( 9) C 4 + 162. 0.00016 3.03884 362. RY ( 5) O 11 + 163. 0.00015 0.92006 86. RY ( 4)Br 1 + 164. 0.00015 2.69502 337. RY ( 6) C 10 + 165. 0.00014 0.75887 194. RY ( 4) I 5 + 166. 0.00014 3.75646 363. RY ( 6) O 11 + 167. 0.00013 3.13643 237. RY (10) C 6 + 168. 0.00013 1.76692 287. RY ( 8) C 8 + 169. 0.00012 2.84700 263. RY (10) C 7 + 170. 0.00012 2.20039 385. RY ( 2) H 12 + 171. 0.00012 2.21662 390. RY ( 2) H 13 + 172. 0.00012 0.52079 87. RY ( 5)Br 1 + 173. 0.00012 1.97207 312. RY ( 7) C 9 + 174. 0.00012 2.33400 410. RY ( 2) H 17 + 175. 0.00012 2.35897 405. RY ( 2) H 16 + 176. 0.00012 2.34136 395. RY ( 2) H 14 + 177. 0.00011 2.97501 174. RY (10) C 4 + 178. 0.00011 2.40194 400. RY ( 2) H 15 + 179. 0.00011 3.61740 338. RY ( 7) C 10 + 180. 0.00011 2.43663 386. RY ( 3) H 12 + 181. 0.00011 2.11007 391. RY ( 3) H 13 + 182. 0.00010 0.68091 195. RY ( 5) I 5 + 183. 0.00010 2.43194 313. RY ( 8) C 9 + 184. 0.00009 3.24932 238. RY (11) C 6 + 185. 0.00009 2.29255 387. RY ( 4) H 12 + 186. 0.00009 0.89890 196. RY ( 6) I 5 + 187. 0.00009 2.35919 264. RY (11) C 7 + 188. 0.00009 2.60154 364. RY ( 7) O 11 + 189. 0.00009 2.35601 175. RY (11) C 4 + 190. 0.00009 2.83697 239. RY (12) C 6 + 191. 0.00008 2.16089 339. RY ( 8) C 10 + 192. 0.00008 2.40331 122. RY (10) C 2 + 193. 0.00008 1.45555 314. RY ( 9) C 9 + 194. 0.00007 2.15979 288. RY ( 9) C 8 + 195. 0.00007 2.52916 392. RY ( 4) H 13 + 196. 0.00006 0.53663 197. RY ( 7) I 5 + 197. 0.00006 3.05498 240. RY (13) C 6 + 198. 0.00006 2.35243 396. RY ( 3) H 14 + 199. 0.00006 4.12998 265. RY (12) C 7 + 200. 0.00005 2.71408 123. RY (11) C 2 + 201. 0.00005 2.80759 176. RY (12) C 4 + 202. 0.00005 2.35293 401. RY ( 3) H 15 + 203. 0.00005 2.30680 406. RY ( 3) H 16 + 204. 0.00005 3.24516 241. RY (14) C 6 + 205. 0.00004 2.65286 340. RY ( 9) C 10 + 206. 0.00004 1.27517 88. RY ( 6)Br 1 + 207. 0.00004 3.14522 289. RY (10) C 8 + 208. 0.00004 3.10826 148. RY (10) C 3 + 209. 0.00004 2.29815 315. RY (10) C 9 + 210. 0.00004 2.18760 365. RY ( 8) O 11 + 211. 0.00003 3.81041 177. RY (13) C 4 + 212. 0.00003 2.85058 266. RY (13) C 7 + 213. 0.00003 2.34279 411. RY ( 3) H 17 + 214. 0.00003 2.78619 267. RY (14) C 7 + 215. 0.00003 1.83210 316. RY (11) C 9 + 216. 0.00003 2.01322 198. RY ( 8) I 5 + 217. 0.00003 3.24906 290. RY (11) C 8 + 218. 0.00003 4.67018 366. RY ( 9) O 11 + 219. 0.00002 3.09273 149. RY (11) C 3 + 220. 0.00002 3.13459 242. RY (15) C 6 + 221. 0.00003 2.81617 341. RY (10) C 10 + 222. 0.00002 2.38446 397. RY ( 4) H 14 + 223. 0.00003 2.24373 407. RY ( 4) H 16 + 224. 0.00002 2.90158 268. RY (15) C 7 + 225. 0.00002 2.27962 412. RY ( 4) H 17 + 226. 0.00002 4.78621 367. RY (10) O 11 + 227. 0.00002 3.96801 178. RY (14) C 4 + 228. 0.00002 1.07375 199. RY ( 9) I 5 + 229. 0.00002 3.03197 243. RY (16) C 6 + 230. 0.00002 2.53528 402. RY ( 4) H 15 + 231. 0.00002 2.46838 291. RY (12) C 8 + 232. 0.00002 2.89882 317. RY (12) C 9 + 233. 0.00002 1.20767 89. RY ( 7)Br 1 + 234. 0.00002 1.99075 124. RY (12) C 2 + 235. 0.00002 2.17760 342. RY (11) C 10 + 236. 0.00002 3.79556 125. RY (13) C 2 + 237. 0.00001 3.10380 244. RY (17) C 6 + 238. 0.00001 2.92952 292. RY (13) C 8 + 239. 0.00001 0.87865 90. RY ( 8)Br 1 + 240. 0.00001 3.09112 150. RY (12) C 3 + 241. 0.00001 1.33812 91. RY ( 9)Br 1 + 242. 0.00001 2.75082 151. RY (13) C 3 + 243. 0.00001 2.33758 179. RY (15) C 4 + 244. 0.00001 1.58507 200. RY (10) I 5 + 245. 0.00001 2.69275 269. RY (16) C 7 + 246. 0.00001 2.34201 293. RY (14) C 8 + 247. 0.00001 2.66371 318. RY (13) C 9 + 248. 0.00001 3.35501 368. RY (11) O 11 + 249. 0.00001 3.13345 152. RY (14) C 3 + 250. 0.00001 1.33211 201. RY (11) I 5 + 251. 0.00001 1.51724 202. RY (12) I 5 + 252. 0.00001 1.49360 203. RY (13) I 5 + 253. 0.00001 3.31603 270. RY (17) C 7 + 254. 0.00001 5.34904 369. RY (12) O 11 + 255. 0.00001 3.02684 388. RY ( 5) H 12 + 256. 0.00001 1.42061 92. RY (10)Br 1 + 257. 0.00001 2.33212 126. RY (14) C 2 + 258. 0.00001 3.55319 180. RY (16) C 4 + 259. 0.00001 1.95089 204. RY (14) I 5 + 260. 0.00001 3.03688 245. RY (18) C 6 + 261. 0.00001 3.66694 319. RY (14) C 9 + 262. 0.00001 3.05483 393. RY ( 5) H 13 + 263. 0.00001 2.55101 408. RY ( 5) H 16 + 264. 0.00001 2.59540 413. RY ( 5) H 17 + 265. 0.00001 3.15379 127. RY (15) C 2 + 266. 0.00001 2.99629 153. RY (15) C 3 + 267. 0.00000 2.42078 93. RY (11)Br 1 + 268. 0.00000 3.52389 94. RY (12)Br 1 + 269. 0.00000 3.76297 128. RY (16) C 2 + 270. 0.00000 3.00897 181. RY (17) C 4 + 271. 0.00001 3.80084 271. RY (18) C 7 + 272. 0.00001 2.98637 294. RY (15) C 8 + 273. 0.00001 2.45922 343. RY (12) C 10 + 274. 0.00001 4.90145 370. RY (13) O 11 + 275. 0.00000 1.59525 95. RY (13)Br 1 + 276. 0.00000 2.42112 96. RY (14)Br 1 + 277. 0.00000 2.95030 97. RY (15)Br 1 + 278. 0.00000 2.62644 98. RY (16)Br 1 + 279. 0.00000 2.30762 99. RY (17)Br 1 + 280. 0.00000 2.57780 100. RY (18)Br 1 + 281. 0.00000 2.93721 101. RY (19)Br 1 + 282. 0.00000 1.83541 102. RY (20)Br 1 + 283. 0.00000 3.54209 103. RY (21)Br 1 + 284. 0.00000 2.54689 104. RY (22)Br 1 + 285. 0.00000 1.69407 105. RY (23)Br 1 + 286. 0.00000 2.18587 106. RY (24)Br 1 + 287. 0.00000 3.83634 129. RY (17) C 2 + 288. 0.00000 1.62384 154. RY (16) C 3 + 289. 0.00000 3.90186 182. RY (18) C 4 + 290. 0.00000 2.04694 205. RY (15) I 5 + 291. 0.00000 4.12301 272. RY (19) C 7 + 292. 0.00000 4.58788 295. RY (16) C 8 + 293. 0.00000 2.33869 398. RY ( 5) H 14 + 294. 0.00000 3.86557 107. RY (25)Br 1 + 295. 0.00000 2.94151 108. RY (26)Br 1 + 296. 0.00000 2.67528 109. RY (27)Br 1 + 297. 0.00000 2.38896 110. RY (28)Br 1 + 298. 0.00000 3.01239 111. RY (29)Br 1 + 299. 0.00000 2.60749 112. RY (30)Br 1 + 300. 0.00000 9.73551 130. RY (18) C 2 + 301. 0.00000 6.62921 131. RY (19) C 2 + 302. 0.00000 4.31697 132. RY (20) C 2 + 303. 0.00000 3.08311 133. RY (21) C 2 + 304. 0.00000 2.80525 134. RY (22) C 2 + 305. 0.00000 5.14176 135. RY (23) C 2 + 306. 0.00000 3.18524 136. RY (24) C 2 + 307. 0.00000 3.43603 137. RY (25) C 2 + 308. 0.00000 3.33846 138. RY (26) C 2 + 309. 0.00000 3.10973 155. RY (17) C 3 + 310. 0.00000 13.32813 156. RY (18) C 3 + 311. 0.00000 3.83857 157. RY (19) C 3 + 312. 0.00000 4.26587 158. RY (20) C 3 + 313. 0.00000 3.23140 159. RY (21) C 3 + 314. 0.00000 5.66049 160. RY (22) C 3 + 315. 0.00000 5.49710 161. RY (23) C 3 + 316. 0.00000 3.83030 162. RY (24) C 3 + 317. 0.00000 3.96454 183. RY (19) C 4 + 318. 0.00000 3.89008 184. RY (20) C 4 + 319. 0.00000 3.14680 163. RY (25) C 3 + 320. 0.00000 3.69948 164. RY (26) C 3 + 321. 0.00000 10.68391 185. RY (21) C 4 + 322. 0.00000 3.27874 186. RY (22) C 4 + 323. 0.00000 3.52490 187. RY (23) C 4 + 324. 0.00000 8.58392 188. RY (24) C 4 + 325. 0.00000 2.91850 189. RY (25) C 4 + 326. 0.00000 2.27014 206. RY (16) I 5 + 327. 0.00000 2.16286 207. RY (17) I 5 + 328. 0.00000 2.55658 208. RY (18) I 5 + 329. 0.00000 1.54843 209. RY (19) I 5 + 330. 0.00000 3.41900 190. RY (26) C 4 + 331. 0.00000 77.67008 210. RY (20) I 5 + 332. 0.00000 8.50543 211. RY (21) I 5 + 333. 0.00000 32.09649 212. RY (22) I 5 + 334. 0.00000 6.62980 213. RY (23) I 5 + 335. 0.00000 2.09895 214. RY (24) I 5 + 336. 0.00000 29.16272 215. RY (25) I 5 + 337. 0.00000 18.47511 216. RY (26) I 5 + 338. 0.00000 1.53274 217. RY (27) I 5 + 339. 0.00000 6.73453 246. RY (19) C 6 + 340. 0.00000 4.90345 247. RY (20) C 6 + 341. 0.00000 4.44397 248. RY (21) C 6 + 342. 0.00000 2.45651 296. RY (17) C 8 + 343. 0.00000 3.07654 320. RY (15) C 9 + 344. 0.00000 3.12885 321. RY (16) C 9 + 345. 0.00000 4.14566 344. RY (13) C 10 + 346. 0.00000 2.52897 345. RY (14) C 10 + 347. 0.00000 2.35349 403. RY ( 5) H 15 + 348. 0.00000 5.34593 218. RY (28) I 5 + 349. 0.00000 2.58309 219. RY (29) I 5 + 350. 0.00000 29.45560 220. RY (30) I 5 + 351. 0.00000 20.38107 221. RY (31) I 5 + 352. 0.00000 2.97433 222. RY (32) I 5 + 353. 0.00000 24.07961 223. RY (33) I 5 + 354. 0.00000 5.64842 224. RY (34) I 5 + 355. 0.00000 15.17657 225. RY (35) I 5 + 356. 0.00000 3.08134 226. RY (36) I 5 + 357. 0.00000 5.60851 227. RY (37) I 5 + 358. 0.00000 12.36213 249. RY (22) C 6 + 359. 0.00000 3.83747 250. RY (23) C 6 + 360. 0.00000 3.52753 251. RY (24) C 6 + 361. 0.00000 3.06872 252. RY (25) C 6 + 362. 0.00000 4.33784 253. RY (26) C 6 + 363. 0.00000 2.59225 273. RY (20) C 7 + 364. 0.00000 5.08804 274. RY (21) C 7 + 365. 0.00000 3.58831 275. RY (22) C 7 + 366. 0.00000 4.21124 276. RY (23) C 7 + 367. 0.00000 2.95433 277. RY (24) C 7 + 368. 0.00000 3.46582 278. RY (25) C 7 + 369. 0.00000 15.28870 279. RY (26) C 7 + 370. 0.00000 2.84217 297. RY (18) C 8 + 371. 0.00000 4.19207 298. RY (19) C 8 + 372. 0.00000 3.16229 299. RY (20) C 8 + 373. 0.00000 4.51372 300. RY (21) C 8 + 374. 0.00000 2.88018 301. RY (22) C 8 + 375. 0.00000 3.35505 346. RY (15) C 10 + 376. 0.00000 4.73291 371. RY (14) O 11 + 377. 0.00000 3.43999 302. RY (23) C 8 + 378. 0.00000 3.23265 303. RY (24) C 8 + 379. 0.00000 3.03271 304. RY (25) C 8 + 380. 0.00000 17.71193 305. RY (26) C 8 + 381. 0.00000 3.34188 322. RY (17) C 9 + 382. 0.00000 3.83081 323. RY (18) C 9 + 383. 0.00000 4.21744 324. RY (19) C 9 + 384. 0.00000 6.88057 325. RY (20) C 9 + 385. 0.00000 9.21819 326. RY (21) C 9 + 386. 0.00000 6.00547 327. RY (22) C 9 + 387. 0.00000 4.20192 328. RY (23) C 9 + 388. 0.00000 3.52441 329. RY (24) C 9 + 389. 0.00000 3.62703 330. RY (25) C 9 + 390. 0.00000 3.77213 331. RY (26) C 9 + 391. 0.00000 2.10295 347. RY (16) C 10 + 392. 0.00000 6.06350 348. RY (17) C 10 + 393. 0.00000 3.43271 349. RY (18) C 10 + 394. 0.00000 3.79910 350. RY (19) C 10 + 395. 0.00000 3.44422 351. RY (20) C 10 + 396. 0.00000 5.81904 352. RY (21) C 10 + 397. 0.00000 3.98553 353. RY (22) C 10 + 398. 0.00000 3.47021 354. RY (23) C 10 + 399. 0.00000 3.49151 355. RY (24) C 10 + 400. 0.00000 8.13115 356. RY (25) C 10 + 401. 0.00000 3.38773 357. RY (26) C 10 + 402. 0.00000 5.82067 372. RY (15) O 11 + 403. 0.00000 6.33638 373. RY (16) O 11 + 404. 0.00000 11.61526 374. RY (17) O 11 + 405. 0.00000 5.50489 375. RY (18) O 11 + 406. 0.00000 11.06315 376. RY (19) O 11 + 407. 0.00000 8.45151 377. RY (20) O 11 + 408. 0.00000 6.71651 378. RY (21) O 11 + 409. 0.00000 14.52714 379. RY (22) O 11 + 410. 0.00000 9.93818 380. RY (23) O 11 + 411. 0.00000 9.54017 381. RY (24) O 11 + 412. 0.00000 4.69469 382. RY (25) O 11 + 413. 0.00000 6.41888 383. RY (26) O 11 + + NBO analysis completed in 6.33 CPU seconds (6 wall seconds) + Maximum scratch memory used by NBO was 2131009 words (16.26 MB) + Maximum scratch memory used by G16NBO was 267092 words (2.04 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2233682.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2233682.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr48_wb97xd_popncreated by GaussianPrep + NAtoms= 17 NBasis= 413 NBsUse= 413 ICharg= 0 Multip= 1 NE= 122 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 413 LenBuf= 2048 NRI=1 N= 413 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 170569 LenBuf= 2048 NRI=1 N= 413 413 + Store file 10524 Len= 170569. + NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 2048 NRI=1 N= 17 + Recovered energy= -3255.69100068 dipole= -0.001082038524 1.339969767082 0.045949307082 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C8H6Br1I1O1\RPATON\23-Sep-2024\0\\ + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr48_wb97xd_pop + ncreated by GaussianPrep\\0,1\Br,0,3.491666,-0.897999,0.015812\C,0,1.8 + 20584,-0.003777,-0.006872\C,0,0.656474,-0.752648,-0.00314\C,0,-0.58143 + 9,-0.115942,-0.012645\I,0,-2.349633,-1.213677,-0.002503\C,0,-0.607462, + 1.26588,-0.02578\C,0,0.566348,2.00891,-0.035198\C,0,1.794067,1.386361, + -0.026782\C,0,0.185321,3.462654,-0.10747\C,0,-1.325316,3.389381,0.1706 + 76\O,0,-1.721975,2.022888,-0.044583\H,0,0.708275,-1.832073,0.012185\H, + 0,2.714148,1.954941,-0.037008\H,0,0.705249,4.079932,0.624251\H,0,0.396 + 345,3.867341,-1.099894\H,0,-1.923943,4.013615,-0.488877\H,0,-1.553499, + 3.643093,1.208492\\Version=ES64L-G16RevC.01\State=1-A\HF=-3255.6910007 + \RMSD=9.446e-09\Dipole=-0.0010817,1.3399698,0.0459493\Quadrupole=-5.50 + 71574,9.1209121,-3.6137547,1.3045955,-0.2540051,0.2278017\PG=C01 [X(C8 + H6Br1I1O1)]\\@ + The archive entry for this job was punched. + + + READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE + MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. + -- DOMENICO SCARLATTI (1738) + Job cpu time: 0 days 0 hours 54 minutes 24.8 seconds. + Elapsed time: 0 days 0 hours 2 minutes 17.5 seconds. + File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 05:05:59 2024. diff --git a/tests/arbr12/tzvp/fukui/arbr79_wb97xd_popn.log b/tests/arbr12/tzvp/fukui/arbr79_wb97xd_popn.log new file mode 100644 index 0000000..2bedb38 --- /dev/null +++ b/tests/arbr12/tzvp/fukui/arbr79_wb97xd_popn.log @@ -0,0 +1,4916 @@ + Entering Gaussian System, Link 0=/usr/local/Gaussian/G16C/g16/g16 + Input=arbr79_wb97xd_popn.com + Output=arbr79_wb97xd_popn.log + Initial command: + /usr/local/Gaussian/G16C/g16/l1.exe "/home/rpaton/opt/tzvp/popn/Gau-2548197.inp" -scrdir="/home/rpaton/opt/tzvp/popn/" + Entering Link 1 = /usr/local/Gaussian/G16C/g16/l1.exe PID= 2548198. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 23-Sep-2024 + ****************************************** + %chk=arbr79_wb97xd_popn.chk + %mem=48GB + %nprocshared=24 + Will use up to 24 processors via shared memory. + --------------------------------------------------- + # pop=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp + --------------------------------------------------- + 1/38=1,163=2,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,25=1,30=1,74=-58/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1,79=1,113=1,114=1,124=2103,126=1/1,12; + 99/5=1,9=1/99; + ----------------------------------------- + arbr79_wb97xd_popncreated by GaussianPrep + ----------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -3.95021 1.37872 -0.14623 + C -3.09037 0.38059 0.01422 + C -3.43791 -1.08243 0.20987 + C -2.14579 -1.85994 -0.11133 + C -1.06941 -0.80933 -0.03495 + C 0.30319 -0.98843 -0.04493 + C 1.10987 0.13704 0.00026 + Br 2.9939 -0.07548 -0.00227 + C 0.57552 1.41861 0.05145 + C -0.79893 1.58416 0.0593 + C -1.6219 0.46725 0.0172 + H -3.61614 2.40019 -0.28047 + H -5.01912 1.20604 -0.15203 + H -3.71601 -1.24223 1.2547 + H -4.2846 -1.39065 -0.40213 + H -2.18062 -2.28154 -1.11946 + H -1.96915 -2.6877 0.57614 + H 0.74097 -1.97724 -0.08577 + H 1.23266 2.27625 0.09084 + H -1.2187 2.58127 0.10836 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.950213 1.378724 -0.146226 + 2 6 0 -3.090374 0.380592 0.014217 + 3 6 0 -3.437910 -1.082433 0.209870 + 4 6 0 -2.145793 -1.859937 -0.111330 + 5 6 0 -1.069407 -0.809330 -0.034954 + 6 6 0 0.303185 -0.988431 -0.044925 + 7 6 0 1.109871 0.137037 0.000261 + 8 35 0 2.993897 -0.075481 -0.002266 + 9 6 0 0.575515 1.418613 0.051445 + 10 6 0 -0.798925 1.584158 0.059300 + 11 6 0 -1.621896 0.467248 0.017196 + 12 1 0 -3.616144 2.400189 -0.280470 + 13 1 0 -5.019121 1.206037 -0.152034 + 14 1 0 -3.716014 -1.242229 1.254701 + 15 1 0 -4.284602 -1.390647 -0.402126 + 16 1 0 -2.180624 -2.281537 -1.119455 + 17 1 0 -1.969151 -2.687700 0.576142 + 18 1 0 0.740965 -1.977237 -0.085769 + 19 1 0 1.232659 2.276247 0.090839 + 20 1 0 -1.218701 2.581271 0.108355 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327152 0.000000 + 3 C 2.539006 1.516411 0.000000 + 4 C 3.707570 2.434741 1.541833 0.000000 + 5 C 3.619255 2.345771 2.396733 1.506059 0.000000 + 6 C 4.868786 3.659777 3.750940 2.600274 1.384263 + 7 C 5.212264 4.207324 4.713105 3.820956 2.376153 + 8 Br 7.096203 6.101363 6.513608 5.441745 4.129170 + 9 C 4.530218 3.810199 4.731586 4.263907 2.770733 + 10 C 3.164658 2.588695 3.754680 3.702021 2.410566 + 11 C 2.505705 1.471036 2.395108 2.388886 1.391982 + 12 H 1.083058 2.107616 3.521485 4.509902 4.104529 + 13 H 1.082783 2.104534 2.805049 4.202127 4.435725 + 14 H 2.981080 2.136299 1.092954 2.170990 2.975759 + 15 H 2.801199 2.176421 1.089230 2.208914 3.287890 + 16 H 4.180446 3.033115 2.187630 1.093287 2.139705 + 17 H 4.580636 3.314712 2.206420 1.090418 2.170542 + 18 H 5.768300 4.499835 4.283815 2.889253 2.155002 + 19 H 5.265350 4.721016 5.754052 5.344420 3.851768 + 20 H 2.995344 2.890503 4.284614 4.542256 3.396911 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.385447 0.000000 + 8 Br 2.841695 1.895976 0.000000 + 9 C 2.424317 1.389458 2.843198 0.000000 + 10 C 2.800665 2.396069 4.140494 1.384396 0.000000 + 11 C 2.414290 2.751704 4.647631 2.394762 1.387999 + 12 H 5.186460 5.247465 7.063921 4.317831 2.952638 + 13 H 5.757960 6.223383 8.116229 5.602370 4.242369 + 14 H 4.231714 5.173506 6.925617 5.190870 4.234012 + 15 H 4.619216 5.621038 7.407165 5.631910 4.605684 + 16 H 2.999341 4.234456 5.735021 4.760086 4.271083 + 17 H 2.904608 4.217956 5.638270 4.859263 4.459297 + 18 H 1.082154 2.147940 2.949466 3.402646 3.882762 + 19 H 3.397128 2.144645 2.939601 1.081169 2.146466 + 20 H 3.883607 3.377604 4.981621 2.138743 1.082983 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.793187 0.000000 + 13 H 3.480745 1.846846 0.000000 + 14 H 2.973056 3.953977 3.109823 0.000000 + 15 H 3.273776 3.851243 2.710135 1.757952 0.000000 + 16 H 3.026544 4.968216 4.599581 3.012341 2.394780 + 17 H 3.222841 5.415993 4.999374 2.366719 2.828545 + 18 H 3.401356 6.179334 6.581506 4.711874 5.069565 + 19 H 3.380294 4.864578 6.347369 6.182525 6.642988 + 20 H 2.154059 2.435510 4.049971 4.708485 5.043458 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.756342 0.000000 + 18 H 3.113967 2.878821 0.000000 + 19 H 5.821401 5.926877 4.285450 0.000000 + 20 H 5.106830 5.342664 4.965679 2.470326 0.000000 + Stoichiometry C10H9Br + Framework group C1[X(C10H9Br)] + Deg. of freedom 54 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.950213 1.378724 -0.146226 + 2 6 0 -3.090374 0.380592 0.014217 + 3 6 0 -3.437910 -1.082433 0.209870 + 4 6 0 -2.145793 -1.859937 -0.111330 + 5 6 0 -1.069407 -0.809330 -0.034954 + 6 6 0 0.303185 -0.988431 -0.044925 + 7 6 0 1.109871 0.137037 0.000261 + 8 35 0 2.993897 -0.075481 -0.002266 + 9 6 0 0.575515 1.418613 0.051445 + 10 6 0 -0.798925 1.584158 0.059300 + 11 6 0 -1.621896 0.467248 0.017196 + 12 1 0 -3.616144 2.400189 -0.280470 + 13 1 0 -5.019121 1.206037 -0.152034 + 14 1 0 -3.716014 -1.242229 1.254701 + 15 1 0 -4.284602 -1.390647 -0.402126 + 16 1 0 -2.180624 -2.281537 -1.119455 + 17 1 0 -1.969151 -2.687700 0.576142 + 18 1 0 0.740965 -1.977237 -0.085769 + 19 1 0 1.232659 2.276247 0.090839 + 20 1 0 -1.218701 2.581271 0.108355 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5151001 0.3725529 0.3263863 + Standard basis: def2TZVP (5D, 7F) + There are 469 symmetry adapted cartesian basis functions of A symmetry. + There are 412 symmetry adapted basis functions of A symmetry. + 412 basis functions, 696 primitive gaussians, 469 cartesian basis functions + 52 alpha electrons 52 beta electrons + nuclear repulsion energy 787.6784318140 Hartrees. + NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 787.6660655544 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 13203 NPrTT= 43384 LenC2= 12569 LenP2D= 31286. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 412 RedAO= T EigKep= 5.90D-06 NBF= 412 + NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 + ExpMin= 9.52D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + SCF Done: E(RwB97XD) = -2960.69305721 A.U. after 20 cycles + NFock= 20 Conv=0.45D-08 -V/T= 2.0019 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -483.12813 -62.67655 -56.46769 -56.46418 -56.46409 + Alpha occ. eigenvalues -- -10.34904 -10.30462 -10.30251 -10.30141 -10.30093 + Alpha occ. eigenvalues -- -10.30078 -10.29820 -10.29648 -10.29300 -10.27644 + Alpha occ. eigenvalues -- -8.81774 -6.63924 -6.62795 -6.62766 -2.74319 + Alpha occ. eigenvalues -- -2.73985 -2.73965 -2.73050 -2.73050 -0.99821 + Alpha occ. eigenvalues -- -0.94803 -0.89198 -0.87869 -0.83104 -0.81582 + Alpha occ. eigenvalues -- -0.74687 -0.72108 -0.67447 -0.64974 -0.58799 + Alpha occ. eigenvalues -- -0.57708 -0.56053 -0.54507 -0.53358 -0.51468 + Alpha occ. eigenvalues -- -0.49417 -0.48463 -0.46501 -0.45521 -0.44392 + Alpha occ. eigenvalues -- -0.43261 -0.41830 -0.41211 -0.37231 -0.35915 + Alpha occ. eigenvalues -- -0.34002 -0.29736 + Alpha virt. eigenvalues -- 0.01744 0.04587 0.07488 0.10736 0.11710 + Alpha virt. eigenvalues -- 0.13288 0.14329 0.15875 0.16201 0.16613 + Alpha virt. eigenvalues -- 0.18818 0.19430 0.19943 0.22079 0.22926 + Alpha virt. eigenvalues -- 0.23284 0.24364 0.24590 0.25061 0.25205 + Alpha virt. eigenvalues -- 0.27181 0.27944 0.28521 0.29623 0.30402 + Alpha virt. eigenvalues -- 0.30699 0.31659 0.31807 0.32798 0.33420 + Alpha virt. eigenvalues -- 0.34871 0.35431 0.36315 0.37078 0.37476 + Alpha virt. eigenvalues -- 0.37807 0.38825 0.39916 0.41186 0.42081 + Alpha virt. eigenvalues -- 0.42343 0.43201 0.44202 0.44544 0.45049 + Alpha virt. eigenvalues -- 0.46035 0.46983 0.48128 0.49163 0.49766 + Alpha virt. eigenvalues -- 0.50588 0.51152 0.51647 0.52230 0.53136 + Alpha virt. eigenvalues -- 0.54107 0.55671 0.56345 0.56649 0.57472 + Alpha virt. eigenvalues -- 0.57962 0.58859 0.60395 0.61358 0.63076 + Alpha virt. eigenvalues -- 0.64153 0.65141 0.65748 0.67576 0.68164 + Alpha virt. eigenvalues -- 0.69790 0.70451 0.73184 0.73390 0.74742 + Alpha virt. eigenvalues -- 0.76512 0.77309 0.77746 0.78684 0.79596 + Alpha virt. eigenvalues -- 0.79788 0.83944 0.85389 0.86259 0.87605 + Alpha virt. eigenvalues -- 0.89292 0.89862 0.90994 0.91759 0.92850 + Alpha virt. eigenvalues -- 0.95625 0.97732 0.98753 0.99608 1.01840 + Alpha virt. eigenvalues -- 1.02772 1.04009 1.04418 1.05834 1.07308 + Alpha virt. eigenvalues -- 1.08320 1.10445 1.12845 1.14263 1.14541 + Alpha virt. eigenvalues -- 1.15518 1.17574 1.19904 1.20390 1.21942 + Alpha virt. eigenvalues -- 1.23007 1.23578 1.27263 1.28776 1.29928 + Alpha virt. eigenvalues -- 1.31028 1.31814 1.33868 1.34717 1.35309 + Alpha virt. eigenvalues -- 1.38059 1.40100 1.41062 1.43113 1.43442 + Alpha virt. eigenvalues -- 1.44858 1.45732 1.46791 1.47509 1.48138 + Alpha virt. eigenvalues -- 1.49829 1.51584 1.52227 1.55043 1.56022 + Alpha virt. eigenvalues -- 1.57684 1.57986 1.59726 1.62134 1.62333 + Alpha virt. eigenvalues -- 1.64462 1.65905 1.66311 1.67214 1.67802 + Alpha virt. eigenvalues -- 1.69132 1.70053 1.70701 1.71599 1.72513 + Alpha virt. eigenvalues -- 1.73603 1.73767 1.74735 1.76662 1.77354 + Alpha virt. eigenvalues -- 1.79327 1.80568 1.81172 1.82708 1.85168 + Alpha virt. eigenvalues -- 1.87691 1.88628 1.91015 1.92104 1.92394 + Alpha virt. eigenvalues -- 1.93525 1.95791 1.96686 1.98558 1.99603 + Alpha virt. eigenvalues -- 2.01071 2.03288 2.04907 2.05792 2.10068 + Alpha virt. eigenvalues -- 2.11485 2.13634 2.13942 2.15521 2.18951 + Alpha virt. eigenvalues -- 2.19947 2.21239 2.21858 2.27165 2.27555 + Alpha virt. eigenvalues -- 2.29929 2.31257 2.34437 2.35098 2.37713 + Alpha virt. eigenvalues -- 2.40631 2.41962 2.43614 2.48135 2.50181 + Alpha virt. eigenvalues -- 2.51829 2.53734 2.55215 2.56603 2.56903 + Alpha virt. eigenvalues -- 2.59806 2.60533 2.61774 2.63354 2.65306 + Alpha virt. eigenvalues -- 2.67883 2.69643 2.70443 2.71430 2.73778 + Alpha virt. eigenvalues -- 2.76320 2.77431 2.78561 2.79674 2.79702 + Alpha virt. eigenvalues -- 2.81208 2.81689 2.84435 2.86616 2.87745 + Alpha virt. eigenvalues -- 2.88617 2.90406 2.91849 2.92668 2.94059 + Alpha virt. eigenvalues -- 2.94272 2.94926 2.96636 2.99338 3.00569 + Alpha virt. eigenvalues -- 3.01741 3.02766 3.05039 3.06922 3.08101 + Alpha virt. eigenvalues -- 3.09770 3.11150 3.12812 3.14593 3.15005 + Alpha virt. eigenvalues -- 3.17451 3.18774 3.19201 3.20582 3.20838 + Alpha virt. eigenvalues -- 3.22337 3.24157 3.24793 3.27036 3.27404 + Alpha virt. eigenvalues -- 3.27882 3.28647 3.29732 3.31697 3.33528 + Alpha virt. eigenvalues -- 3.36030 3.36248 3.37942 3.39514 3.40245 + Alpha virt. eigenvalues -- 3.41966 3.42428 3.43900 3.45133 3.46164 + Alpha virt. eigenvalues -- 3.46494 3.47738 3.49677 3.51029 3.51670 + Alpha virt. eigenvalues -- 3.53010 3.54541 3.56376 3.57770 3.60045 + Alpha virt. eigenvalues -- 3.61308 3.62416 3.64607 3.65204 3.66340 + Alpha virt. eigenvalues -- 3.70027 3.70706 3.72298 3.74108 3.74564 + Alpha virt. eigenvalues -- 3.79168 3.80601 3.81914 3.86549 3.88511 + Alpha virt. eigenvalues -- 3.90860 3.93486 3.94212 3.97140 3.98144 + Alpha virt. eigenvalues -- 3.99818 4.02452 4.06793 4.10401 4.10995 + Alpha virt. eigenvalues -- 4.11695 4.13256 4.16270 4.17719 4.19569 + Alpha virt. eigenvalues -- 4.21181 4.24584 4.26347 4.26865 4.27741 + Alpha virt. eigenvalues -- 4.29185 4.30952 4.33044 4.35346 4.37023 + Alpha virt. eigenvalues -- 4.38402 4.44268 4.46443 4.48319 4.50750 + Alpha virt. eigenvalues -- 4.51881 4.52691 4.54266 4.56194 4.59177 + Alpha virt. eigenvalues -- 4.66147 4.70064 4.72666 4.75699 4.78679 + Alpha virt. eigenvalues -- 4.81092 4.85382 4.87539 4.88476 4.92745 + Alpha virt. eigenvalues -- 4.94911 4.98941 5.05021 5.10511 5.16074 + Alpha virt. eigenvalues -- 5.17496 5.27334 5.32797 5.41765 5.46973 + Alpha virt. eigenvalues -- 5.52636 5.64207 5.69918 5.93939 7.85941 + Alpha virt. eigenvalues -- 22.08284 22.58813 22.65471 22.68072 22.80705 + Alpha virt. eigenvalues -- 22.85636 22.94385 23.07070 23.32424 23.75761 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.998803 0.550641 -0.056755 0.005911 0.005233 -0.000333 + 2 C 0.550641 5.218623 0.350346 -0.055847 -0.094560 0.015170 + 3 C -0.056755 0.350346 4.837437 0.379711 -0.056872 0.001391 + 4 C 0.005911 -0.055847 0.379711 4.898555 0.318907 -0.073367 + 5 C 0.005233 -0.094560 -0.056872 0.318907 5.178830 0.272308 + 6 C -0.000333 0.015170 0.001391 -0.073367 0.272308 5.376132 + 7 C -0.000099 -0.006222 0.000799 0.006413 0.061355 0.341942 + 8 Br -0.000006 -0.000134 0.000027 -0.000754 0.018926 -0.081768 + 9 C 0.001358 0.012018 -0.001775 0.000772 -0.101539 0.048949 + 10 C 0.002634 -0.104123 0.014351 0.004897 0.011772 -0.094506 + 11 C -0.071448 0.299051 -0.075341 -0.072487 0.439447 0.021624 + 12 H 0.411608 -0.030806 0.007745 -0.000930 0.000762 0.000031 + 13 H 0.422497 -0.047886 -0.012542 0.001227 -0.000964 -0.000019 + 14 H 0.001140 -0.019114 0.383081 -0.023649 0.003028 0.001265 + 15 H 0.000422 -0.046399 0.425137 -0.032451 0.006001 -0.000425 + 16 H 0.000846 -0.005695 -0.006609 0.354774 -0.013560 0.005383 + 17 H -0.000330 0.011137 -0.041362 0.437893 -0.048887 0.002323 + 18 H 0.000011 -0.000141 0.000293 -0.004598 -0.060134 0.453045 + 19 H 0.000038 0.000058 -0.000001 0.000106 -0.004298 0.016432 + 20 H 0.002459 -0.006632 0.000748 -0.000491 0.012709 -0.002364 + 7 8 9 10 11 12 + 1 C -0.000099 -0.000006 0.001358 0.002634 -0.071448 0.411608 + 2 C -0.006222 -0.000134 0.012018 -0.104123 0.299051 -0.030806 + 3 C 0.000799 0.000027 -0.001775 0.014351 -0.075341 0.007745 + 4 C 0.006413 -0.000754 0.000772 0.004897 -0.072487 -0.000930 + 5 C 0.061355 0.018926 -0.101539 0.011772 0.439447 0.000762 + 6 C 0.341942 -0.081768 0.048949 -0.094506 0.021624 0.000031 + 7 C 4.879376 0.360269 0.354596 0.089112 -0.106239 -0.000056 + 8 Br 0.360269 34.851478 -0.086725 0.021943 -0.003966 -0.000000 + 9 C 0.354596 -0.086725 5.094597 0.364882 0.031134 0.000582 + 10 C 0.089112 0.021943 0.364882 5.146256 0.396104 0.004766 + 11 C -0.106239 -0.003966 0.031134 0.396104 5.095188 -0.020773 + 12 H -0.000056 -0.000000 0.000582 0.004766 -0.020773 0.533408 + 13 H 0.000013 0.000000 -0.000040 -0.000609 0.013469 -0.028081 + 14 H -0.000073 -0.000000 0.000049 -0.001104 -0.007345 -0.000244 + 15 H -0.000007 -0.000000 0.000056 -0.000458 0.009710 -0.000042 + 16 H -0.000860 0.000004 0.000028 -0.000076 -0.000610 0.000025 + 17 H 0.000300 0.000002 0.000131 -0.000264 -0.000668 0.000013 + 18 H -0.066541 -0.004349 0.016406 -0.006002 0.016862 0.000002 + 19 H -0.069527 -0.004672 0.456818 -0.064656 0.015320 0.000012 + 20 H 0.008014 -0.000271 -0.040021 0.432616 -0.058402 0.003752 + 13 14 15 16 17 18 + 1 C 0.422497 0.001140 0.000422 0.000846 -0.000330 0.000011 + 2 C -0.047886 -0.019114 -0.046399 -0.005695 0.011137 -0.000141 + 3 C -0.012542 0.383081 0.425137 -0.006609 -0.041362 0.000293 + 4 C 0.001227 -0.023649 -0.032451 0.354774 0.437893 -0.004598 + 5 C -0.000964 0.003028 0.006001 -0.013560 -0.048887 -0.060134 + 6 C -0.000019 0.001265 -0.000425 0.005383 0.002323 0.453045 + 7 C 0.000013 -0.000073 -0.000007 -0.000860 0.000300 -0.066541 + 8 Br 0.000000 -0.000000 -0.000000 0.000004 0.000002 -0.004349 + 9 C -0.000040 0.000049 0.000056 0.000028 0.000131 0.016406 + 10 C -0.000609 -0.001104 -0.000458 -0.000076 -0.000264 -0.006002 + 11 C 0.013469 -0.007345 0.009710 -0.000610 -0.000668 0.016862 + 12 H -0.028081 -0.000244 -0.000042 0.000025 0.000013 0.000002 + 13 H 0.527784 0.000596 0.001748 -0.000058 -0.000016 -0.000001 + 14 H 0.000596 0.587224 -0.027692 0.005740 -0.010815 -0.000036 + 15 H 0.001748 -0.027692 0.557599 -0.009530 0.001310 -0.000010 + 16 H -0.000058 0.005740 -0.009530 0.593640 -0.030584 0.000698 + 17 H -0.000016 -0.010815 0.001310 -0.030584 0.561700 0.001008 + 18 H -0.000001 -0.000036 -0.000010 0.000698 0.001008 0.523720 + 19 H -0.000001 -0.000000 -0.000000 -0.000001 -0.000001 0.000104 + 20 H -0.000135 -0.000055 -0.000022 0.000008 0.000021 0.000036 + 19 20 + 1 C 0.000038 0.002459 + 2 C 0.000058 -0.006632 + 3 C -0.000001 0.000748 + 4 C 0.000106 -0.000491 + 5 C -0.004298 0.012709 + 6 C 0.016432 -0.002364 + 7 C -0.069527 0.008014 + 8 Br -0.004672 -0.000271 + 9 C 0.456818 -0.040021 + 10 C -0.064656 0.432616 + 11 C 0.015320 -0.058402 + 12 H 0.000012 0.003752 + 13 H -0.000001 -0.000135 + 14 H -0.000000 -0.000055 + 15 H -0.000000 -0.000022 + 16 H -0.000001 0.000008 + 17 H -0.000001 0.000021 + 18 H 0.000104 0.000036 + 19 H 0.524584 -0.006394 + 20 H -0.006394 0.534758 + Mulliken charges: + 1 + 1 C -0.274628 + 2 C -0.039486 + 3 C -0.149808 + 4 C -0.144590 + 5 C 0.051534 + 6 C -0.303213 + 7 C 0.147437 + 8 Br -0.070002 + 9 C -0.152276 + 10 C -0.217534 + 11 C 0.079370 + 12 H 0.118226 + 13 H 0.123017 + 14 H 0.108005 + 15 H 0.115053 + 16 H 0.106436 + 17 H 0.117086 + 18 H 0.129628 + 19 H 0.136080 + 20 H 0.119665 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.033384 + 2 C -0.039486 + 3 C 0.073249 + 4 C 0.078932 + 5 C 0.051534 + 6 C -0.173585 + 7 C 0.147437 + 8 Br -0.070002 + 9 C -0.016196 + 10 C -0.097869 + 11 C 0.079370 + Electronic spatial extent (au): = 3038.3230 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.9414 Y= -0.4978 Z= 0.0394 Tot= 2.0046 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -76.0267 YY= -70.0678 ZZ= -80.3461 + XY= 2.3423 XZ= -0.0334 YZ= 0.0103 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.5466 YY= 5.4124 ZZ= -4.8659 + XY= 2.3423 XZ= -0.0334 YZ= 0.0103 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 76.5953 YYY= 2.4424 ZZZ= 0.6503 XYY= 26.9852 + XXY= -7.5094 XXZ= -0.4718 XZZ= 34.4870 YZZ= -6.4146 + YYZ= -0.2776 XYZ= 1.0420 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2778.2299 YYYY= -610.2648 ZZZZ= -109.4357 XXXY= 10.2203 + XXXZ= 5.7859 YYYX= -9.9531 YYYZ= -1.7166 ZZZX= -4.4091 + ZZZY= 0.4489 XXYY= -579.6801 XXZZ= -525.6708 YYZZ= -131.9653 + XXYZ= -2.6621 YYXZ= 3.2550 ZZXY= 12.0537 + N-N= 7.876660655544D+02 E-N=-8.623862004699D+03 KE= 2.955158332096D+03 + There are a total of 460002 grid points. + ElSum from density= 103.9999842630 + ElSum from atomic densities= 103.9999764440 + + Hirshfeld populations at iteration 1 (CX, CA, CB, DipXYZ): + 1 2 3 4 5 6 + 1 C 0.000000 3.051692 3.051692 -0.062515 0.066048 -0.006970 + 2 C 0.000000 2.999722 2.999722 0.049089 -0.079403 0.015760 + 3 C 0.000000 3.024368 3.024368 0.003022 -0.010710 -0.008886 + 4 C 0.000000 3.024228 3.024228 -0.008584 -0.003249 0.004773 + 5 C 0.000000 2.996668 2.996668 -0.023504 -0.064198 -0.005188 + 6 C 0.000000 3.025195 3.025195 -0.005688 -0.060755 -0.005003 + 7 C 0.000000 2.997891 2.997891 0.054180 -0.003569 0.000186 + 8 Br 0.000000 17.523299 17.523299 -0.063089 0.009188 0.000152 + 9 C 0.000000 3.024658 3.024658 0.014958 0.050236 0.002264 + 10 C 0.000000 3.015615 3.015615 -0.033636 0.054793 0.000075 + 11 C 0.000000 3.005574 3.005574 -0.044277 0.026300 -0.001432 + 12 H 0.000000 0.481777 0.481777 0.039345 0.148511 -0.020237 + 13 H 0.000000 0.480848 0.480848 -0.156732 -0.022108 -0.001218 + 14 H 0.000000 0.479887 0.479887 -0.037451 -0.026515 0.142565 + 15 H 0.000000 0.480085 0.480085 -0.114793 -0.046123 -0.084121 + 16 H 0.000000 0.479922 0.479922 -0.008741 -0.057515 -0.137270 + 17 H 0.000000 0.480245 0.480245 0.020620 -0.113588 0.095114 + 18 H 0.000000 0.476337 0.476337 0.044041 -0.151159 -0.006746 + 19 H 0.000000 0.476519 0.476519 0.078011 0.139356 0.006286 + 20 H 0.000000 0.475462 0.475462 -0.053149 0.147201 0.007314 + Tot 0.000000 51.999992 51.999992 -0.308895 0.002739 -0.002583 + + Dip from Atomic Chgs -0.455005 -0.198558 0.018130 + Total Dipole -0.763901 -0.195819 0.015547 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.103385 0.000000 -0.062515 0.066048 -0.006970 -0.202225 + 2 C 0.000556 0.000000 0.049089 -0.079403 0.015760 -0.015177 + 3 C -0.048735 0.000000 0.003022 -0.010710 -0.008886 -0.151050 + 4 C -0.048456 0.000000 -0.008584 -0.003249 0.004773 -0.150468 + 5 C 0.006663 0.000000 -0.023504 -0.064198 -0.005188 -0.004585 + 6 C -0.050390 0.000000 -0.005688 -0.060755 -0.005003 -0.101660 + 7 C 0.004218 0.000000 0.054180 -0.003569 0.000186 -0.017112 + 8 Br -0.046597 0.000000 -0.063089 0.009188 0.000152 -0.031667 + 9 C -0.049316 0.000000 0.014958 0.050236 0.002264 -0.103256 + 10 C -0.031229 0.000000 -0.033636 0.054793 0.000075 -0.083999 + 11 C -0.011148 0.000000 -0.044277 0.026300 -0.001432 -0.017066 + 12 H 0.036446 0.000000 0.039345 0.148511 -0.020237 0.090261 + 13 H 0.038303 0.000000 -0.156732 -0.022108 -0.001218 0.091693 + 14 H 0.040226 0.000000 -0.037451 -0.026515 0.142565 0.095929 + 15 H 0.039829 0.000000 -0.114793 -0.046123 -0.084121 0.095079 + 16 H 0.040156 0.000000 -0.008741 -0.057515 -0.137270 0.095546 + 17 H 0.039510 0.000000 0.020620 -0.113588 0.095114 0.094574 + 18 H 0.047325 0.000000 0.044041 -0.151159 -0.006746 0.104897 + 19 H 0.046963 0.000000 0.078011 0.139356 0.006286 0.104218 + 20 H 0.049077 0.000000 -0.053149 0.147201 0.007314 0.106083 + Tot 0.000016 0.000000 -0.308895 0.002739 -0.002583 0.000016 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C -0.028635 -0.020271 + 2 C 0.000556 -0.015177 + 3 C 0.031320 0.039959 + 4 C 0.031210 0.039652 + 5 C 0.006663 -0.004585 + 6 C -0.003065 0.003237 + 7 C 0.004218 -0.017112 + 8 Br -0.046597 -0.031667 + 9 C -0.002353 0.000962 + 10 C 0.017847 0.022084 + 11 C -0.011148 -0.017066 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.522531465249E-02 + EQQ+QD+DD= 0.522531465249E-02 + + Running external command "gaunbo6 R" + input file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EIn" + output file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EOu" + message file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EMs" + fchk file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EFC" + mat. el file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EUF" + + Writing WrtUnf unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EUF" + Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 + Write SHELL TO ATOM MAP from file 0 offset 0 length 162 to matrix element file. + Write SHELL TYPES from file 0 offset 0 length 162 to matrix element file. + Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 162 to matrix element file. + Write PRIMITIVE EXPONENTS from file 0 offset 0 length 293 to matrix element file. + Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 293 to matrix element file. + Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 293 to matrix element file. + Write COORDINATES OF EACH SHELL from file 0 offset 0 length 486 to matrix element file. + Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. + Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. + Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. + Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. + Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. + Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. + Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. + Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. + Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. + Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. + Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. + Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. + Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. + Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. + Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. + Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. + Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 6 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write TYPE 7 CHARGES from file 0 offset 0 length 20 to matrix element file. + Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. + Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. + Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. + Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. + Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. + Write OVERLAP from file 10514 offset 0 length 85078 to matrix element file. + Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 85078 to matrix element file. + Write CORE HAMILTONIAN BETA from file 10515 offset 85078 length 85078 to matrix element file. + Write KINETIC ENERGY from file 10516 offset 0 length 85078 to matrix element file. + Write ORTHOGONAL BASIS from file 10685 offset 0 length 169744 to matrix element file. + Write DIPOLE INTEGRALS from file 10518 offset 0 length 255234 to matrix element file. + Array DIP VEL INTEGRALS on file 10572 does not exist. + Array R X DEL INTEGRALS on file 10572 does not exist. + Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 412 to matrix element file. + Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 169744 to matrix element file. + Write ALPHA DENSITY MATRIX from file 0 offset 0 length 85078 to matrix element file. + Write ALPHA FOCK MATRIX from file 10536 offset 0 length 85078 to matrix element file. + Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 85078 to matrix element file. + Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 85078 to matrix element file. + Write INTEGER PARAMETERS from file 0 offset 0 length 2 to matrix element file. + No 2e integrals to process. + Perform NBO analysis... + + *********************************** 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 + **************************** Robert Paton (I101709) *************************** + (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System + on behalf of the Theoretical Chemistry Institute. All rights reserved. + + Cite this program [NBO 7.0.5 (4-Jun-2019)] 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) + + /AONBO / : Checkpoint the AO to NBO transformation + NBOs sorted by occupancy + /BNDIDX / : Print bond indices based on the NAO density matrix + + Filename set to /home/rpaton/opt/tzvp/popn/Gau-2548198 + + Job title: arbr79_wb97xd_popncreated by GaussianPrep + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ------------------------------------------------------- + 1 C 1 s Cor( 1s) 1.99999 -10.27635 + 2 C 1 s Val( 2s) 1.04427 -0.15858 + 3 C 1 s Ryd( 3s) 0.00094 1.31439 + 4 C 1 s Ryd( 4s) 0.00001 3.10402 + 5 C 1 s Ryd( 5s) 0.00000 18.04166 + 6 C 1 px Val( 2p) 1.15313 -0.05603 + 7 C 1 px Ryd( 3p) 0.00169 0.95241 + 8 C 1 px Ryd( 4p) 0.00011 2.00675 + 9 C 1 py Val( 2p) 1.13792 -0.05362 + 10 C 1 py Ryd( 3p) 0.00224 0.86019 + 11 C 1 py Ryd( 4p) 0.00014 2.01289 + 12 C 1 pz Val( 2p) 1.04316 -0.11964 + 13 C 1 pz Ryd( 3p) 0.00174 0.58772 + 14 C 1 pz Ryd( 4p) 0.00009 1.42964 + 15 C 1 dxy Ryd( 3d) 0.00275 2.28544 + 16 C 1 dxy Ryd( 4d) 0.00004 3.15894 + 17 C 1 dxz Ryd( 3d) 0.00038 1.54321 + 18 C 1 dxz Ryd( 4d) 0.00001 2.79823 + 19 C 1 dyz Ryd( 3d) 0.00043 1.63368 + 20 C 1 dyz Ryd( 4d) 0.00002 2.85611 + 21 C 1 dx2y2 Ryd( 3d) 0.00068 2.43920 + 22 C 1 dx2y2 Ryd( 4d) 0.00016 3.34845 + 23 C 1 dz2 Ryd( 3d) 0.00119 1.84756 + 24 C 1 dz2 Ryd( 4d) 0.00001 3.11496 + 25 C 1 f(0) Ryd( 4f) 0.00038 3.18424 + 26 C 1 f(c1) Ryd( 4f) 0.00034 3.40038 + 27 C 1 f(s1) Ryd( 4f) 0.00032 3.42144 + 28 C 1 f(c2) Ryd( 4f) 0.00004 3.28731 + 29 C 1 f(s2) Ryd( 4f) 0.00006 3.25969 + 30 C 1 f(c3) Ryd( 4f) 0.00038 4.04418 + 31 C 1 f(s3) Ryd( 4f) 0.00024 3.77492 + + 32 C 2 s Cor( 1s) 1.99999 -10.30234 + 33 C 2 s Val( 2s) 0.92599 -0.10666 + 34 C 2 s Ryd( 4s) 0.00156 1.81818 + 35 C 2 s Ryd( 3s) 0.00005 1.34588 + 36 C 2 s Ryd( 5s) 0.00000 20.18211 + 37 C 2 px Val( 2p) 1.02967 -0.00751 + 38 C 2 px Ryd( 3p) 0.00290 1.16429 + 39 C 2 px Ryd( 4p) 0.00017 2.28900 + 40 C 2 py Val( 2p) 1.03802 -0.01890 + 41 C 2 py Ryd( 3p) 0.00363 1.34554 + 42 C 2 py Ryd( 4p) 0.00014 1.99593 + 43 C 2 pz Val( 2p) 0.98464 -0.10207 + 44 C 2 pz Ryd( 3p) 0.00156 0.77257 + 45 C 2 pz Ryd( 4p) 0.00010 1.44015 + 46 C 2 dxy Ryd( 3d) 0.00063 3.71488 + 47 C 2 dxy Ryd( 4d) 0.00042 4.22552 + 48 C 2 dxz Ryd( 3d) 0.00036 2.42202 + 49 C 2 dxz Ryd( 4d) 0.00007 2.72665 + 50 C 2 dyz Ryd( 3d) 0.00035 2.44301 + 51 C 2 dyz Ryd( 4d) 0.00017 2.79531 + 52 C 2 dx2y2 Ryd( 3d) 0.00089 3.23656 + 53 C 2 dx2y2 Ryd( 4d) 0.00051 3.88779 + 54 C 2 dz2 Ryd( 4d) 0.00068 3.63893 + 55 C 2 dz2 Ryd( 3d) 0.00009 3.37911 + 56 C 2 f(0) Ryd( 4f) 0.00042 3.36280 + 57 C 2 f(c1) Ryd( 4f) 0.00034 3.43952 + 58 C 2 f(s1) Ryd( 4f) 0.00042 3.41415 + 59 C 2 f(c2) Ryd( 4f) 0.00005 3.45708 + 60 C 2 f(s2) Ryd( 4f) 0.00009 3.36553 + 61 C 2 f(c3) Ryd( 4f) 0.00045 3.96142 + 62 C 2 f(s3) Ryd( 4f) 0.00029 3.93259 + + 63 C 3 s Cor( 1s) 1.99999 -10.29283 + 64 C 3 s Val( 2s) 1.05473 -0.21070 + 65 C 3 s Ryd( 3s) 0.00054 1.51556 + 66 C 3 s Ryd( 4s) 0.00003 3.16097 + 67 C 3 s Ryd( 5s) 0.00000 20.07356 + 68 C 3 px Val( 2p) 1.11500 -0.09679 + 69 C 3 px Ryd( 3p) 0.00210 0.94528 + 70 C 3 px Ryd( 4p) 0.00012 1.56613 + 71 C 3 py Val( 2p) 1.03982 -0.07953 + 72 C 3 py Ryd( 3p) 0.00075 0.92243 + 73 C 3 py Ryd( 4p) 0.00016 1.50727 + 74 C 3 pz Val( 2p) 1.20459 -0.12267 + 75 C 3 pz Ryd( 3p) 0.00099 0.97458 + 76 C 3 pz Ryd( 4p) 0.00013 1.49084 + 77 C 3 dxy Ryd( 3d) 0.00061 2.12731 + 78 C 3 dxy Ryd( 4d) 0.00023 3.67963 + 79 C 3 dxz Ryd( 3d) 0.00090 1.90881 + 80 C 3 dxz Ryd( 4d) 0.00023 3.38718 + 81 C 3 dyz Ryd( 3d) 0.00038 1.67801 + 82 C 3 dyz Ryd( 4d) 0.00006 3.14243 + 83 C 3 dx2y2 Ryd( 3d) 0.00089 2.20507 + 84 C 3 dx2y2 Ryd( 4d) 0.00019 3.76203 + 85 C 3 dz2 Ryd( 3d) 0.00173 2.24545 + 86 C 3 dz2 Ryd( 4d) 0.00006 3.63147 + 87 C 3 f(0) Ryd( 4f) 0.00022 3.73028 + 88 C 3 f(c1) Ryd( 4f) 0.00017 3.56626 + 89 C 3 f(s1) Ryd( 4f) 0.00005 3.48002 + 90 C 3 f(c2) Ryd( 4f) 0.00003 3.57469 + 91 C 3 f(s2) Ryd( 4f) 0.00003 3.53754 + 92 C 3 f(c3) Ryd( 4f) 0.00006 3.76681 + 93 C 3 f(s3) Ryd( 4f) 0.00025 3.77054 + + 94 C 4 s Cor( 1s) 1.99999 -10.29631 + 95 C 4 s Val( 2s) 1.05047 -0.20900 + 96 C 4 s Ryd( 3s) 0.00052 1.64554 + 97 C 4 s Ryd( 4s) 0.00003 2.75369 + 98 C 4 s Ryd( 5s) 0.00000 20.31789 + 99 C 4 px Val( 2p) 1.01820 -0.07858 + 100 C 4 px Ryd( 3p) 0.00103 1.01377 + 101 C 4 px Ryd( 4p) 0.00010 1.43068 + 102 C 4 py Val( 2p) 1.13414 -0.10120 + 103 C 4 py Ryd( 3p) 0.00146 0.91523 + 104 C 4 py Ryd( 4p) 0.00020 1.53525 + 105 C 4 pz Val( 2p) 1.20528 -0.12476 + 106 C 4 pz Ryd( 3p) 0.00088 1.03424 + 107 C 4 pz Ryd( 4p) 0.00014 1.46884 + 108 C 4 dxy Ryd( 3d) 0.00117 2.55463 + 109 C 4 dxy Ryd( 4d) 0.00010 3.92672 + 110 C 4 dxz Ryd( 3d) 0.00033 1.71224 + 111 C 4 dxz Ryd( 4d) 0.00008 3.06368 + 112 C 4 dyz Ryd( 3d) 0.00096 1.97356 + 113 C 4 dyz Ryd( 4d) 0.00016 3.41292 + 114 C 4 dx2y2 Ryd( 3d) 0.00021 1.98992 + 115 C 4 dx2y2 Ryd( 4d) 0.00032 3.43730 + 116 C 4 dz2 Ryd( 3d) 0.00169 2.35694 + 117 C 4 dz2 Ryd( 4d) 0.00006 3.54770 + 118 C 4 f(0) Ryd( 4f) 0.00014 3.60591 + 119 C 4 f(c1) Ryd( 4f) 0.00001 3.42763 + 120 C 4 f(s1) Ryd( 4f) 0.00029 3.77928 + 121 C 4 f(c2) Ryd( 4f) 0.00003 3.58856 + 122 C 4 f(s2) Ryd( 4f) 0.00004 3.53765 + 123 C 4 f(c3) Ryd( 4f) 0.00006 3.77333 + 124 C 4 f(s3) Ryd( 4f) 0.00024 3.77532 + + 125 C 5 s Cor( 1s) 1.99999 -10.30442 + 126 C 5 s Val( 2s) 0.91265 -0.09608 + 127 C 5 s Ryd( 3s) 0.00092 1.66072 + 128 C 5 s Ryd( 4s) 0.00010 1.78634 + 129 C 5 s Ryd( 5s) 0.00000 20.14561 + 130 C 5 px Val( 2p) 1.04844 -0.01028 + 131 C 5 px Ryd( 3p) 0.00295 1.41140 + 132 C 5 px Ryd( 4p) 0.00025 2.16248 + 133 C 5 py Val( 2p) 1.03033 -0.02260 + 134 C 5 py Ryd( 3p) 0.00344 1.28662 + 135 C 5 py Ryd( 4p) 0.00012 1.99170 + 136 C 5 pz Val( 2p) 0.96642 -0.10783 + 137 C 5 pz Ryd( 3p) 0.00157 0.79084 + 138 C 5 pz Ryd( 4p) 0.00013 1.40285 + 139 C 5 dxy Ryd( 3d) 0.00069 3.06568 + 140 C 5 dxy Ryd( 4d) 0.00067 4.29314 + 141 C 5 dxz Ryd( 3d) 0.00026 2.08471 + 142 C 5 dxz Ryd( 4d) 0.00025 3.16515 + 143 C 5 dyz Ryd( 3d) 0.00042 2.02448 + 144 C 5 dyz Ryd( 4d) 0.00011 3.08056 + 145 C 5 dx2y2 Ryd( 3d) 0.00092 3.29902 + 146 C 5 dx2y2 Ryd( 4d) 0.00045 4.23643 + 147 C 5 dz2 Ryd( 3d) 0.00091 3.26499 + 148 C 5 dz2 Ryd( 4d) 0.00005 3.65501 + 149 C 5 f(0) Ryd( 4f) 0.00044 3.36048 + 150 C 5 f(c1) Ryd( 4f) 0.00052 3.49304 + 151 C 5 f(s1) Ryd( 4f) 0.00038 3.40148 + 152 C 5 f(c2) Ryd( 4f) 0.00003 3.39142 + 153 C 5 f(s2) Ryd( 4f) 0.00004 3.43423 + 154 C 5 f(c3) Ryd( 4f) 0.00050 4.01715 + 155 C 5 f(s3) Ryd( 4f) 0.00026 3.98339 + + 156 C 6 s Cor( 1s) 1.99999 -10.30084 + 157 C 6 s Val( 2s) 0.96808 -0.12731 + 158 C 6 s Ryd( 3s) 0.00097 1.66427 + 159 C 6 s Ryd( 4s) 0.00009 2.04052 + 160 C 6 s Ryd( 5s) 0.00000 20.92967 + 161 C 6 px Val( 2p) 1.07399 -0.03948 + 162 C 6 px Ryd( 3p) 0.00447 1.07418 + 163 C 6 px Ryd( 4p) 0.00028 1.91705 + 164 C 6 py Val( 2p) 1.16971 -0.07833 + 165 C 6 py Ryd( 3p) 0.00334 1.21475 + 166 C 6 py Ryd( 4p) 0.00017 1.96913 + 167 C 6 pz Val( 2p) 1.00553 -0.12199 + 168 C 6 pz Ryd( 3p) 0.00112 0.73193 + 169 C 6 pz Ryd( 4p) 0.00019 1.33391 + 170 C 6 dxy Ryd( 3d) 0.00136 2.49024 + 171 C 6 dxy Ryd( 4d) 0.00038 3.94150 + 172 C 6 dxz Ryd( 3d) 0.00020 1.74440 + 173 C 6 dxz Ryd( 4d) 0.00013 3.07936 + 174 C 6 dyz Ryd( 3d) 0.00046 1.57709 + 175 C 6 dyz Ryd( 4d) 0.00008 2.94503 + 176 C 6 dx2y2 Ryd( 3d) 0.00189 2.42249 + 177 C 6 dx2y2 Ryd( 4d) 0.00021 3.89928 + 178 C 6 dz2 Ryd( 3d) 0.00127 2.06486 + 179 C 6 dz2 Ryd( 4d) 0.00002 3.50598 + 180 C 6 f(0) Ryd( 4f) 0.00050 3.24856 + 181 C 6 f(c1) Ryd( 4f) 0.00040 3.48096 + 182 C 6 f(s1) Ryd( 4f) 0.00052 3.39667 + 183 C 6 f(c2) Ryd( 4f) 0.00002 3.32636 + 184 C 6 f(s2) Ryd( 4f) 0.00002 3.33073 + 185 C 6 f(c3) Ryd( 4f) 0.00061 4.02977 + 186 C 6 f(s3) Ryd( 4f) 0.00018 3.80582 + + 187 C 7 s Cor( 1s) 1.99999 -10.34890 + 188 C 7 s Val( 2s) 0.97824 -0.19476 + 189 C 7 s Ryd( 4s) 0.00094 2.28613 + 190 C 7 s Ryd( 3s) 0.00041 2.22440 + 191 C 7 s Ryd( 5s) 0.00000 16.75023 + 192 C 7 px Val( 2p) 0.94120 -0.10509 + 193 C 7 px Ryd( 3p) 0.00494 1.38973 + 194 C 7 px Ryd( 4p) 0.00098 2.17400 + 195 C 7 py Val( 2p) 1.05988 -0.04444 + 196 C 7 py Ryd( 3p) 0.00473 1.16801 + 197 C 7 py Ryd( 4p) 0.00012 2.13968 + 198 C 7 pz Val( 2p) 1.06635 -0.15296 + 199 C 7 pz Ryd( 3p) 0.00130 0.90241 + 200 C 7 pz Ryd( 4p) 0.00043 1.22729 + 201 C 7 dxy Ryd( 3d) 0.00155 2.20076 + 202 C 7 dxy Ryd( 4d) 0.00030 4.05206 + 203 C 7 dxz Ryd( 3d) 0.00154 1.33641 + 204 C 7 dxz Ryd( 4d) 0.00018 3.23017 + 205 C 7 dyz Ryd( 3d) 0.00030 1.60779 + 206 C 7 dyz Ryd( 4d) 0.00016 3.34925 + 207 C 7 dx2y2 Ryd( 3d) 0.00205 2.35838 + 208 C 7 dx2y2 Ryd( 4d) 0.00043 4.10488 + 209 C 7 dz2 Ryd( 3d) 0.00207 2.15681 + 210 C 7 dz2 Ryd( 4d) 0.00011 3.63097 + 211 C 7 f(0) Ryd( 4f) 0.00067 3.21684 + 212 C 7 f(c1) Ryd( 4f) 0.00058 3.19099 + 213 C 7 f(s1) Ryd( 4f) 0.00047 3.46515 + 214 C 7 f(c2) Ryd( 4f) 0.00004 3.23309 + 215 C 7 f(s2) Ryd( 4f) 0.00001 3.34521 + 216 C 7 f(c3) Ryd( 4f) 0.00072 3.85579 + 217 C 7 f(s3) Ryd( 4f) 0.00023 3.80265 + + 218 Br 8 s Cor( 1s) 2.00000 -468.39651 + 219 Br 8 s Cor( 2s) 2.00000 -71.71171 + 220 Br 8 s Cor( 3s) 1.99999 -14.51398 + 221 Br 8 s Val( 4s) 1.85933 -0.76579 + 222 Br 8 s Ryd( 5s) 0.00122 1.23490 + 223 Br 8 s Ryd( 6s) 0.00000 7.50068 + 224 Br 8 px Cor( 2p) 2.00000 -41.73107 + 225 Br 8 px Cor( 3p) 2.00000 -21.37564 + 226 Br 8 px Val( 4p) 1.17294 -0.25151 + 227 Br 8 px Ryd( 5p) 0.00234 0.60704 + 228 Br 8 px Ryd( 6p) 0.00003 1.70410 + 229 Br 8 py Cor( 2p) 2.00000 -41.72393 + 230 Br 8 py Cor( 3p) 2.00000 -21.36797 + 231 Br 8 py Val( 4p) 1.96204 -0.36604 + 232 Br 8 py Ryd( 5p) 0.00083 0.57868 + 233 Br 8 py Ryd( 6p) 0.00001 1.58664 + 234 Br 8 pz Cor( 2p) 2.00000 -41.72402 + 235 Br 8 pz Cor( 3p) 2.00000 -21.36806 + 236 Br 8 pz Val( 4p) 1.94108 -0.36483 + 237 Br 8 pz Ryd( 5p) 0.00134 0.54472 + 238 Br 8 pz Ryd( 6p) 0.00003 1.54687 + 239 Br 8 dxy Cor( 3d) 1.99999 -2.73966 + 240 Br 8 dxy Ryd( 4d) 0.00085 1.17094 + 241 Br 8 dxy Ryd( 5d) 0.00003 1.53277 + 242 Br 8 dxy Ryd( 6d) 0.00000 4.41573 + 243 Br 8 dxz Cor( 3d) 1.99999 -2.73973 + 244 Br 8 dxz Ryd( 4d) 0.00233 0.88731 + 245 Br 8 dxz Ryd( 5d) 0.00002 1.36642 + 246 Br 8 dxz Ryd( 6d) 0.00000 4.20705 + 247 Br 8 dyz Cor( 3d) 2.00000 -2.73062 + 248 Br 8 dyz Ryd( 4d) 0.00012 0.68093 + 249 Br 8 dyz Ryd( 5d) 0.00003 1.22940 + 250 Br 8 dyz Ryd( 6d) 0.00000 4.07064 + 251 Br 8 dx2y2 Cor( 3d) 1.99999 -2.73985 + 252 Br 8 dx2y2 Ryd( 5d) 0.00192 1.70303 + 253 Br 8 dx2y2 Ryd( 4d) 0.00004 1.42667 + 254 Br 8 dx2y2 Ryd( 6d) 0.00001 4.55397 + 255 Br 8 dz2 Cor( 3d) 1.99999 -2.73378 + 256 Br 8 dz2 Ryd( 4d) 0.00060 1.07977 + 257 Br 8 dz2 Ryd( 5d) 0.00003 1.34506 + 258 Br 8 dz2 Ryd( 6d) 0.00000 4.33058 + 259 Br 8 f(0) Ryd( 4f) 0.00008 1.79271 + 260 Br 8 f(c1) Ryd( 4f) 0.00007 2.09844 + 261 Br 8 f(s1) Ryd( 4f) 0.00001 1.68502 + 262 Br 8 f(c2) Ryd( 4f) 0.00010 1.90885 + 263 Br 8 f(s2) Ryd( 4f) 0.00001 1.75021 + 264 Br 8 f(c3) Ryd( 4f) 0.00013 2.19526 + 265 Br 8 f(s3) Ryd( 4f) 0.00011 2.25710 + + 266 C 9 s Cor( 1s) 1.99999 -10.30092 + 267 C 9 s Val( 2s) 0.97689 -0.13926 + 268 C 9 s Ryd( 3s) 0.00093 1.47654 + 269 C 9 s Ryd( 4s) 0.00006 2.17531 + 270 C 9 s Ryd( 5s) 0.00000 21.30355 + 271 C 9 px Val( 2p) 1.09877 -0.04709 + 272 C 9 px Ryd( 3p) 0.00475 1.14467 + 273 C 9 px Ryd( 4p) 0.00027 1.91098 + 274 C 9 py Val( 2p) 1.13708 -0.06949 + 275 C 9 py Ryd( 3p) 0.00317 1.10146 + 276 C 9 py Ryd( 4p) 0.00012 1.99848 + 277 C 9 pz Val( 2p) 1.00725 -0.12255 + 278 C 9 pz Ryd( 3p) 0.00140 0.71832 + 279 C 9 pz Ryd( 4p) 0.00018 1.32535 + 280 C 9 dxy Ryd( 3d) 0.00085 2.43759 + 281 C 9 dxy Ryd( 4d) 0.00046 3.88882 + 282 C 9 dxz Ryd( 3d) 0.00035 1.71634 + 283 C 9 dxz Ryd( 4d) 0.00010 2.94256 + 284 C 9 dyz Ryd( 3d) 0.00033 1.64817 + 285 C 9 dyz Ryd( 4d) 0.00008 2.90858 + 286 C 9 dx2y2 Ryd( 3d) 0.00219 2.42318 + 287 C 9 dx2y2 Ryd( 4d) 0.00007 3.73363 + 288 C 9 dz2 Ryd( 3d) 0.00121 2.07108 + 289 C 9 dz2 Ryd( 4d) 0.00002 3.43204 + 290 C 9 f(0) Ryd( 4f) 0.00048 3.24111 + 291 C 9 f(c1) Ryd( 4f) 0.00043 3.46515 + 292 C 9 f(s1) Ryd( 4f) 0.00048 3.39005 + 293 C 9 f(c2) Ryd( 4f) 0.00001 3.33297 + 294 C 9 f(s2) Ryd( 4f) 0.00003 3.30139 + 295 C 9 f(c3) Ryd( 4f) 0.00057 4.00152 + 296 C 9 f(s3) Ryd( 4f) 0.00020 3.77957 + + 297 C 10 s Cor( 1s) 1.99999 -10.30101 + 298 C 10 s Val( 2s) 0.96333 -0.12239 + 299 C 10 s Ryd( 4s) 0.00088 1.68392 + 300 C 10 s Ryd( 3s) 0.00006 1.38854 + 301 C 10 s Ryd( 5s) 0.00000 20.64527 + 302 C 10 px Val( 2p) 1.05950 -0.02796 + 303 C 10 px Ryd( 3p) 0.00266 1.19981 + 304 C 10 px Ryd( 4p) 0.00011 1.82346 + 305 C 10 py Val( 2p) 1.14931 -0.05419 + 306 C 10 py Ryd( 3p) 0.00389 1.24179 + 307 C 10 py Ryd( 4p) 0.00014 1.97333 + 308 C 10 pz Val( 2p) 0.97913 -0.11688 + 309 C 10 pz Ryd( 3p) 0.00104 0.80221 + 310 C 10 pz Ryd( 4p) 0.00019 1.25770 + 311 C 10 dxy Ryd( 3d) 0.00120 2.72452 + 312 C 10 dxy Ryd( 4d) 0.00037 3.89527 + 313 C 10 dxz Ryd( 3d) 0.00026 1.92002 + 314 C 10 dxz Ryd( 4d) 0.00011 2.94588 + 315 C 10 dyz Ryd( 3d) 0.00033 1.80413 + 316 C 10 dyz Ryd( 4d) 0.00005 2.85011 + 317 C 10 dx2y2 Ryd( 3d) 0.00096 2.80609 + 318 C 10 dx2y2 Ryd( 4d) 0.00035 3.90076 + 319 C 10 dz2 Ryd( 3d) 0.00102 2.28439 + 320 C 10 dz2 Ryd( 4d) 0.00002 3.41591 + 321 C 10 f(0) Ryd( 4f) 0.00039 3.29915 + 322 C 10 f(c1) Ryd( 4f) 0.00035 3.51732 + 323 C 10 f(s1) Ryd( 4f) 0.00043 3.45967 + 324 C 10 f(c2) Ryd( 4f) 0.00002 3.38309 + 325 C 10 f(s2) Ryd( 4f) 0.00002 3.37046 + 326 C 10 f(c3) Ryd( 4f) 0.00047 4.09112 + 327 C 10 f(s3) Ryd( 4f) 0.00017 3.90035 + + 328 C 11 s Cor( 1s) 1.99999 -10.29810 + 329 C 11 s Val( 2s) 0.90972 -0.08159 + 330 C 11 s Ryd( 4s) 0.00090 1.69707 + 331 C 11 s Ryd( 3s) 0.00014 1.62925 + 332 C 11 s Ryd( 5s) 0.00000 20.29447 + 333 C 11 px Val( 2p) 1.06413 -0.02446 + 334 C 11 px Ryd( 3p) 0.00482 1.29798 + 335 C 11 px Ryd( 4p) 0.00017 2.23578 + 336 C 11 py Val( 2p) 1.07546 -0.02196 + 337 C 11 py Ryd( 3p) 0.00437 1.22741 + 338 C 11 py Ryd( 4p) 0.00029 2.23404 + 339 C 11 pz Val( 2p) 1.00926 -0.11073 + 340 C 11 pz Ryd( 3p) 0.00156 0.72637 + 341 C 11 pz Ryd( 4p) 0.00007 1.49252 + 342 C 11 dxy Ryd( 3d) 0.00112 3.44935 + 343 C 11 dxy Ryd( 4d) 0.00043 4.37443 + 344 C 11 dxz Ryd( 3d) 0.00042 1.97176 + 345 C 11 dxz Ryd( 4d) 0.00008 3.10904 + 346 C 11 dyz Ryd( 3d) 0.00036 2.03313 + 347 C 11 dyz Ryd( 4d) 0.00016 3.14044 + 348 C 11 dx2y2 Ryd( 3d) 0.00094 3.08853 + 349 C 11 dx2y2 Ryd( 4d) 0.00052 4.36580 + 350 C 11 dz2 Ryd( 3d) 0.00098 3.31834 + 351 C 11 dz2 Ryd( 4d) 0.00004 3.71433 + 352 C 11 f(0) Ryd( 4f) 0.00056 3.35010 + 353 C 11 f(c1) Ryd( 4f) 0.00053 3.41571 + 354 C 11 f(s1) Ryd( 4f) 0.00049 3.48264 + 355 C 11 f(c2) Ryd( 4f) 0.00003 3.41361 + 356 C 11 f(s2) Ryd( 4f) 0.00004 3.38106 + 357 C 11 f(c3) Ryd( 4f) 0.00067 4.01686 + 358 C 11 f(s3) Ryd( 4f) 0.00015 4.00137 + + 359 H 12 s Val( 1s) 0.80224 0.06000 + 360 H 12 s Ryd( 2s) 0.00061 0.80727 + 361 H 12 s Ryd( 3s) 0.00008 1.91286 + 362 H 12 px Ryd( 2p) 0.00010 2.44460 + 363 H 12 py Ryd( 2p) 0.00056 2.99125 + 364 H 12 pz Ryd( 2p) 0.00016 2.19547 + + 365 H 13 s Val( 1s) 0.79857 0.06262 + 366 H 13 s Ryd( 2s) 0.00048 0.92289 + 367 H 13 s Ryd( 3s) 0.00009 1.72521 + 368 H 13 px Ryd( 2p) 0.00061 3.02901 + 369 H 13 py Ryd( 2p) 0.00005 2.41245 + 370 H 13 pz Ryd( 2p) 0.00015 2.18557 + + 371 H 14 s Val( 1s) 0.77907 0.04453 + 372 H 14 s Ryd( 2s) 0.00058 0.87903 + 373 H 14 s Ryd( 3s) 0.00002 1.87203 + 374 H 14 px Ryd( 2p) 0.00012 2.46463 + 375 H 14 py Ryd( 2p) 0.00013 2.45699 + 376 H 14 pz Ryd( 2p) 0.00074 2.85136 + + 377 H 15 s Val( 1s) 0.77826 0.05128 + 378 H 15 s Ryd( 2s) 0.00043 0.82059 + 379 H 15 s Ryd( 3s) 0.00002 1.91084 + 380 H 15 px Ryd( 2p) 0.00054 2.80503 + 381 H 15 py Ryd( 2p) 0.00016 2.50423 + 382 H 15 pz Ryd( 2p) 0.00028 2.45772 + + 383 H 16 s Val( 1s) 0.78070 0.04286 + 384 H 16 s Ryd( 2s) 0.00068 0.85356 + 385 H 16 s Ryd( 3s) 0.00002 1.89460 + 386 H 16 px Ryd( 2p) 0.00012 2.44409 + 387 H 16 py Ryd( 2p) 0.00017 2.54590 + 388 H 16 pz Ryd( 2p) 0.00069 2.80370 + + 389 H 17 s Val( 1s) 0.78018 0.04715 + 390 H 17 s Ryd( 2s) 0.00042 0.89236 + 391 H 17 s Ryd( 3s) 0.00003 1.84353 + 392 H 17 px Ryd( 2p) 0.00014 2.46546 + 393 H 17 py Ryd( 2p) 0.00051 2.81552 + 394 H 17 pz Ryd( 2p) 0.00034 2.50462 + + 395 H 18 s Val( 1s) 0.77151 0.05875 + 396 H 18 s Ryd( 2s) 0.00077 0.66588 + 397 H 18 s Ryd( 3s) 0.00010 2.12077 + 398 H 18 px Ryd( 2p) 0.00018 2.66643 + 399 H 18 py Ryd( 2p) 0.00052 2.95614 + 400 H 18 pz Ryd( 2p) 0.00012 2.22476 + + 401 H 19 s Val( 1s) 0.77078 0.06273 + 402 H 19 s Ryd( 2s) 0.00055 0.61217 + 403 H 19 s Ryd( 3s) 0.00010 2.14574 + 404 H 19 px Ryd( 2p) 0.00030 2.71993 + 405 H 19 py Ryd( 2p) 0.00041 2.84427 + 406 H 19 pz Ryd( 2p) 0.00012 2.20803 + + 407 H 20 s Val( 1s) 0.78135 0.06026 + 408 H 20 s Ryd( 2s) 0.00053 0.76548 + 409 H 20 s Ryd( 3s) 0.00010 2.02751 + 410 H 20 px Ryd( 2p) 0.00016 2.66960 + 411 H 20 py Ryd( 2p) 0.00057 2.98066 + 412 H 20 pz Ryd( 2p) 0.00012 2.22119 + + + Summary of Natural Population Analysis: + + Natural Population + Natural --------------------------------------------- + Atom No Charge Core Valence Rydberg Total + -------------------------------------------------------------------- + C 1 -0.39284 1.99999 4.37848 0.01438 6.39284 + C 2 0.00536 1.99999 3.97832 0.01634 5.99464 + C 3 -0.42503 1.99999 4.41413 0.01091 6.42503 + C 4 -0.41830 1.99999 4.40808 0.01023 6.41830 + C 5 0.02579 1.99999 3.95784 0.01639 5.97421 + C 6 -0.23618 1.99999 4.21731 0.01888 6.23618 + C 7 -0.07091 1.99999 4.04568 0.02525 6.07091 + Br 8 0.05236 27.99995 6.93540 0.01230 34.94764 + C 9 -0.23873 1.99999 4.21999 0.01875 6.23873 + C 10 -0.16676 1.99999 4.15127 0.01550 6.16676 + C 11 -0.07838 1.99999 4.05857 0.01983 6.07838 + H 12 0.19624 0.00000 0.80224 0.00152 0.80376 + H 13 0.20005 0.00000 0.79857 0.00138 0.79995 + H 14 0.21934 0.00000 0.77907 0.00159 0.78066 + H 15 0.22030 0.00000 0.77826 0.00144 0.77970 + H 16 0.21761 0.00000 0.78070 0.00168 0.78239 + H 17 0.21838 0.00000 0.78018 0.00144 0.78162 + H 18 0.22680 0.00000 0.77151 0.00169 0.77320 + H 19 0.22774 0.00000 0.77078 0.00148 0.77226 + H 20 0.21717 0.00000 0.78135 0.00148 0.78283 + ==================================================================== + * Total * 0.00000 47.99983 55.80773 0.19244 104.00000 + + Natural Population + --------------------------------------------------------- + Core 47.99983 ( 99.9996% of 48) + Valence 55.80773 ( 99.6567% of 56) + Natural Minimal Basis 103.80756 ( 99.8150% of 104) + Natural Rydberg Basis 0.19244 ( 0.1850% of 104) + --------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2s( 1.04)2p( 3.33)3p( 0.01)3d( 0.01) + C 2 [core]2s( 0.93)2p( 3.05)3p( 0.01) + C 3 [core]2s( 1.05)2p( 3.36) + C 4 [core]2s( 1.05)2p( 3.36) + C 5 [core]2s( 0.91)2p( 3.05)3p( 0.01) + C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01)3d( 0.01) + C 7 [core]2s( 0.98)2p( 3.07)3p( 0.01)3d( 0.01) + Br 8 [core]4s( 1.86)4p( 5.08) + C 9 [core]2s( 0.98)2p( 3.24)3p( 0.01) + C 10 [core]2s( 0.96)2p( 3.19)3p( 0.01) + C 11 [core]2s( 0.91)2p( 3.15)3p( 0.01) + H 12 1s( 0.80) + H 13 1s( 0.80) + H 14 1s( 0.78) + H 15 1s( 0.78) + H 16 1s( 0.78) + H 17 1s( 0.78) + H 18 1s( 0.77) + H 19 1s( 0.77) + H 20 1s( 0.78) + + + Wiberg bond index matrix in the NAO basis: + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0000 1.8800 0.0122 0.0080 0.0455 0.0005 0.0221 0.0036 0.0008 + 2. C 1.8800 0.0000 1.0092 0.0054 0.0101 0.0092 0.0013 0.0009 0.0097 + 3. C 0.0122 1.0092 0.0000 1.0076 0.0055 0.0069 0.0006 0.0005 0.0004 + 4. C 0.0080 0.0054 1.0076 0.0000 1.0210 0.0070 0.0089 0.0014 0.0019 + 5. C 0.0455 0.0101 0.0055 1.0210 0.0000 1.4049 0.0117 0.0164 0.1002 + 6. C 0.0005 0.0092 0.0069 0.0070 1.4049 0.0000 1.4171 0.0443 0.0114 + 7. C 0.0221 0.0013 0.0006 0.0089 0.0117 1.4171 0.0000 1.0441 1.3937 + 8. Br 0.0036 0.0009 0.0005 0.0014 0.0164 0.0443 1.0441 0.0000 0.0416 + 9. C 0.0008 0.0097 0.0004 0.0019 0.1002 0.0114 1.3937 0.0416 0.0000 + 10. C 0.0338 0.0071 0.0085 0.0095 0.0088 0.1104 0.0109 0.0169 1.4539 + 11. C 0.0113 1.0557 0.0069 0.0078 1.3590 0.0084 0.0908 0.0128 0.0088 + 12. H 0.9363 0.0039 0.0168 0.0006 0.0007 0.0001 0.0000 0.0000 0.0000 + 13. H 0.9367 0.0036 0.0033 0.0004 0.0002 0.0004 0.0001 0.0000 0.0002 + 14. H 0.0238 0.0019 0.9127 0.0014 0.0010 0.0001 0.0002 0.0000 0.0001 + 15. H 0.0072 0.0014 0.9250 0.0008 0.0058 0.0001 0.0005 0.0001 0.0005 + 16. H 0.0028 0.0007 0.0018 0.9119 0.0018 0.0089 0.0001 0.0000 0.0050 + 17. H 0.0006 0.0051 0.0010 0.9224 0.0014 0.0046 0.0002 0.0000 0.0029 + 18. H 0.0003 0.0002 0.0003 0.0023 0.0034 0.9140 0.0027 0.0043 0.0099 + 19. H 0.0000 0.0002 0.0004 0.0004 0.0009 0.0097 0.0024 0.0042 0.9162 + 20. H 0.0004 0.0017 0.0006 0.0004 0.0105 0.0005 0.0084 0.0010 0.0027 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0338 0.0113 0.9363 0.9367 0.0238 0.0072 0.0028 0.0006 0.0003 + 2. C 0.0071 1.0557 0.0039 0.0036 0.0019 0.0014 0.0007 0.0051 0.0002 + 3. C 0.0085 0.0069 0.0168 0.0033 0.9127 0.9250 0.0018 0.0010 0.0003 + 4. C 0.0095 0.0078 0.0006 0.0004 0.0014 0.0008 0.9119 0.9224 0.0023 + 5. C 0.0088 1.3590 0.0007 0.0002 0.0010 0.0058 0.0018 0.0014 0.0034 + 6. C 0.1104 0.0084 0.0001 0.0004 0.0001 0.0001 0.0089 0.0046 0.9140 + 7. C 0.0109 0.0908 0.0000 0.0001 0.0002 0.0005 0.0001 0.0002 0.0027 + 8. Br 0.0169 0.0128 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0043 + 9. C 1.4539 0.0088 0.0000 0.0002 0.0001 0.0005 0.0050 0.0029 0.0099 + 10. C 0.0000 1.3753 0.0004 0.0003 0.0001 0.0002 0.0001 0.0001 0.0007 + 11. C 1.3753 0.0000 0.0026 0.0154 0.0021 0.0071 0.0115 0.0105 0.0109 + 12. H 0.0004 0.0026 0.0000 0.0002 0.0000 0.0002 0.0000 0.0004 0.0001 + 13. H 0.0003 0.0154 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 + 14. H 0.0001 0.0021 0.0000 0.0000 0.0000 0.0003 0.0063 0.0032 0.0000 + 15. H 0.0002 0.0071 0.0002 0.0001 0.0003 0.0000 0.0028 0.0003 0.0000 + 16. H 0.0001 0.0115 0.0000 0.0000 0.0063 0.0028 0.0000 0.0002 0.0001 + 17. H 0.0001 0.0105 0.0004 0.0000 0.0032 0.0003 0.0002 0.0000 0.0001 + 18. H 0.0007 0.0109 0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 + 19. H 0.0031 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 + 20. H 0.9202 0.0029 0.0005 0.0000 0.0000 0.0000 0.0001 0.0003 0.0006 + + Atom 19 20 + ---- ------ ------ + 1. C 0.0000 0.0004 + 2. C 0.0002 0.0017 + 3. C 0.0004 0.0006 + 4. C 0.0004 0.0004 + 5. C 0.0009 0.0105 + 6. C 0.0097 0.0005 + 7. C 0.0024 0.0084 + 8. Br 0.0042 0.0010 + 9. C 0.9162 0.0027 + 10. C 0.0031 0.9202 + 11. C 0.0085 0.0029 + 12. H 0.0000 0.0005 + 13. H 0.0000 0.0000 + 14. H 0.0000 0.0000 + 15. H 0.0000 0.0000 + 16. H 0.0000 0.0001 + 17. H 0.0000 0.0003 + 18. H 0.0003 0.0006 + 19. H 0.0000 0.0030 + 20. H 0.0030 0.0000 + + + Wiberg bond index, Totals by atom: + + Atom 1 + ---- ------ + 1. C 3.9259 + 2. C 4.0075 + 3. C 3.9203 + 4. C 3.9193 + 5. C 4.0086 + 6. C 3.9583 + 7. C 4.0158 + 8. Br 1.1922 + 9. C 3.9598 + 10. C 3.9602 + 11. C 4.0083 + 12. H 0.9629 + 13. H 0.9612 + 14. H 0.9532 + 15. H 0.9525 + 16. H 0.9541 + 17. H 0.9533 + 18. H 0.9502 + 19. H 0.9494 + 20. H 0.9541 + + + NBI: Natural Binding Index (NCU strength parameters) + + Atom 1 2 3 4 5 6 7 8 9 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.0000 1.3711 0.1105 0.0897 0.2133 0.0224 0.1487 0.0600 0.0291 + 2. C 1.3711 0.0000 1.0046 0.0734 0.1003 0.0961 0.0365 0.0308 0.0986 + 3. C 0.1105 1.0046 0.0000 1.0038 0.0741 0.0829 0.0236 0.0232 0.0190 + 4. C 0.0897 0.0734 1.0038 0.0000 1.0104 0.0838 0.0943 0.0374 0.0433 + 5. C 0.2133 0.1003 0.0741 1.0104 0.0000 1.1853 0.1081 0.1281 0.3165 + 6. C 0.0224 0.0961 0.0829 0.0838 1.1853 0.0000 1.1904 0.2106 0.1066 + 7. C 0.1487 0.0365 0.0236 0.0943 0.1081 1.1904 0.0000 1.0218 1.1806 + 8. Br 0.0600 0.0308 0.0232 0.0374 0.1281 0.2106 1.0218 0.0000 0.2039 + 9. C 0.0291 0.0986 0.0190 0.0433 0.3165 0.1066 1.1806 0.2039 0.0000 + 10. C 0.1837 0.0845 0.0922 0.0974 0.0938 0.3323 0.1045 0.1298 1.2058 + 11. C 0.1061 1.0275 0.0833 0.0884 1.1658 0.0914 0.3013 0.1131 0.0936 + 12. H 0.9676 0.0626 0.1298 0.0254 0.0270 0.0080 0.0053 0.0025 0.0051 + 13. H 0.9678 0.0598 0.0577 0.0211 0.0137 0.0198 0.0102 0.0028 0.0135 + 14. H 0.1542 0.0433 0.9553 0.0368 0.0317 0.0082 0.0134 0.0067 0.0107 + 15. H 0.0850 0.0376 0.9618 0.0287 0.0761 0.0080 0.0222 0.0106 0.0217 + 16. H 0.0525 0.0263 0.0424 0.9549 0.0424 0.0944 0.0103 0.0043 0.0707 + 17. H 0.0243 0.0717 0.0321 0.9604 0.0368 0.0676 0.0146 0.0049 0.0537 + 18. H 0.0173 0.0139 0.0173 0.0484 0.0583 0.9560 0.0515 0.0653 0.0995 + 19. H 0.0044 0.0152 0.0191 0.0210 0.0303 0.0984 0.0490 0.0645 0.9572 + 20. H 0.0195 0.0418 0.0253 0.0191 0.1026 0.0233 0.0917 0.0323 0.0524 + + Atom 10 11 12 13 14 15 16 17 18 + ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ + 1. C 0.1837 0.1061 0.9676 0.9678 0.1542 0.0850 0.0525 0.0243 0.0173 + 2. C 0.0845 1.0275 0.0626 0.0598 0.0433 0.0376 0.0263 0.0717 0.0139 + 3. C 0.0922 0.0833 0.1298 0.0577 0.9553 0.9618 0.0424 0.0321 0.0173 + 4. C 0.0974 0.0884 0.0254 0.0211 0.0368 0.0287 0.9549 0.9604 0.0484 + 5. C 0.0938 1.1658 0.0270 0.0137 0.0317 0.0761 0.0424 0.0368 0.0583 + 6. C 0.3323 0.0914 0.0080 0.0198 0.0082 0.0080 0.0944 0.0676 0.9560 + 7. C 0.1045 0.3013 0.0053 0.0102 0.0134 0.0222 0.0103 0.0146 0.0515 + 8. Br 0.1298 0.1131 0.0025 0.0028 0.0067 0.0106 0.0043 0.0049 0.0653 + 9. C 1.2058 0.0936 0.0051 0.0135 0.0107 0.0217 0.0707 0.0537 0.0995 + 10. C 0.0000 1.1727 0.0189 0.0181 0.0101 0.0133 0.0091 0.0104 0.0260 + 11. C 1.1727 0.0000 0.0511 0.1242 0.0460 0.0841 0.1074 0.1023 0.1045 + 12. H 0.0189 0.0511 0.0000 0.0136 0.0048 0.0150 0.0050 0.0192 0.0073 + 13. H 0.0181 0.1242 0.0136 0.0000 0.0066 0.0114 0.0015 0.0064 0.0070 + 14. H 0.0101 0.0460 0.0048 0.0066 0.0000 0.0167 0.0794 0.0565 0.0007 + 15. H 0.0133 0.0841 0.0150 0.0114 0.0167 0.0000 0.0527 0.0180 0.0060 + 16. H 0.0091 0.1074 0.0050 0.0015 0.0794 0.0527 0.0000 0.0137 0.0084 + 17. H 0.0104 0.1023 0.0192 0.0064 0.0565 0.0180 0.0137 0.0000 0.0113 + 18. H 0.0260 0.1045 0.0073 0.0070 0.0007 0.0060 0.0084 0.0113 0.0000 + 19. H 0.0561 0.0919 0.0049 0.0042 0.0012 0.0035 0.0027 0.0032 0.0172 + 20. H 0.9593 0.0540 0.0223 0.0045 0.0023 0.0058 0.0089 0.0167 0.0255 + + Atom 19 20 + ---- ------ ------ + 1. C 0.0044 0.0195 + 2. C 0.0152 0.0418 + 3. C 0.0191 0.0253 + 4. C 0.0210 0.0191 + 5. C 0.0303 0.1026 + 6. C 0.0984 0.0233 + 7. C 0.0490 0.0917 + 8. Br 0.0645 0.0323 + 9. C 0.9572 0.0524 + 10. C 0.0561 0.9593 + 11. C 0.0919 0.0540 + 12. H 0.0049 0.0223 + 13. H 0.0042 0.0045 + 14. H 0.0012 0.0023 + 15. H 0.0035 0.0058 + 16. H 0.0027 0.0089 + 17. H 0.0032 0.0167 + 18. H 0.0172 0.0255 + 19. H 0.0000 0.0551 + 20. H 0.0551 0.0000 + + + NATURAL BOND ORBITAL ANALYSIS: + + Occupancies Lewis Structure Low High + Max Occ ------------------- ----------------- occ occ + Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) + ============================================================================ + 1 2 1.90 100.48673 3.51327 24 22 0 6 3 3 + 2 2 1.69 101.10910 2.89090 24 23 0 5 2 3 + 3 2 1.67 101.77656 2.22344 24 24 0 4 1 3 + 4 2 1.63 101.77656 2.22344 24 24 0 4 1 3 + 5 2 1.61 102.37965 1.62035 24 25 0 3 0 3 + ---------------------------------------------------------------------------- + + Structure accepted: No low occupancy Lewis orbitals + + ------------------------------------------------------- + Core 47.99983 (100.000% of 48) + Valence Lewis 54.37983 ( 97.107% of 56) + ================== ============================= + Total Lewis 102.37965 ( 98.442% of 104) + ----------------------------------------------------- + Valence non-Lewis 1.51512 ( 1.457% of 104) + Rydberg non-Lewis 0.10523 ( 0.101% of 104) + ================== ============================= + Total non-Lewis 1.62035 ( 1.558% of 104) + ------------------------------------------------------- + + + (Occupancy) Bond orbital / Coefficients / Hybrids + ------------------ Lewis ------------------------------------------------------ + 1. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 2. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 3. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 4. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 5. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 6. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 7. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 8. (2.00000) CR ( 1)Br 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 2)Br 8 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 0.0000 + 0.0000 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. (1.99999) CR ( 3)Br 8 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 0.0000 + 0.0000 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. (2.00000) CR ( 4)Br 8 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 0.0000 + 0.0000 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. (2.00000) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) + 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 0.0000 0.0000 0.0000 + 0.0000 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. (2.00000) CR ( 6)Br 8 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 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 + 0.0000 0.0000 0.0000 + 14. (2.00000) CR ( 7)Br 8 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 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 0.0000 0.0000 + 15. (2.00000) CR ( 8)Br 8 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 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 + 16. (2.00000) CR ( 9)Br 8 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 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 0.0000 0.0000 + 17. (1.99999) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 18. (1.99999) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 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 0.0000 0.0000 + 19. (2.00000) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 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 + 20. (1.99999) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 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 + 21. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 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 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 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 + 22. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 23. (1.99999) 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 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 + 24. (1.99999) CR ( 1) C 11 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 + 25. (1.99174) LP ( 1)Br 8 s( 86.17%)p 0.16( 13.82%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.9282 -0.0066 + 0.0000 0.0000 0.0000 0.3694 0.0081 + 0.0000 0.0000 0.0000 -0.0416 -0.0010 + 0.0000 0.0000 0.0000 0.0001 0.0000 + 0.0000 0.0000 0.0020 0.0004 -0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0001 0.0001 0.0000 0.0000 -0.0090 + 0.0020 0.0002 0.0000 0.0040 0.0004 + -0.0002 0.0000 -0.0016 0.0002 0.0000 + 0.0000 0.0023 -0.0008 + 26. (1.97284) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 -0.0002 0.0002 + 0.0000 0.0000 0.0000 0.1123 -0.0014 + -0.0002 0.0000 0.0000 0.9928 -0.0124 + -0.0007 0.0000 0.0000 0.0396 -0.0005 + 0.0000 0.0000 -0.0084 0.0010 0.0006 + 0.0000 -0.0003 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 -0.0018 + -0.0003 0.0001 0.0000 0.0001 0.0000 + 0.0000 -0.0002 -0.0002 -0.0018 0.0001 + 0.0000 0.0018 0.0050 + 27. (1.94165) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) + f 0.00( 0.00%) + 0.0000 0.0000 0.0000 0.0005 0.0000 + 0.0000 0.0000 0.0000 0.0033 0.0000 + 0.0000 0.0000 0.0000 0.0395 -0.0005 + 0.0000 0.0000 0.0000 -0.9991 0.0127 + 0.0011 0.0000 -0.0004 0.0000 0.0000 + 0.0000 0.0104 -0.0004 -0.0006 0.0000 + -0.0011 0.0001 0.0001 0.0000 -0.0001 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0042 0.0000 -0.0001 -0.0050 + 0.0012 0.0001 0.0002 + 28. (1.98934) BD ( 1) C 1- C 2 + ( 48.22%) 0.6944* C 1 s( 40.45%)p 1.47( 59.28%)d 0.01( 0.24%) + f 0.00( 0.04%) + 0.0000 0.6358 -0.0136 -0.0019 -0.0002 + 0.4962 -0.0212 -0.0012 -0.5705 0.0294 + -0.0002 0.1407 -0.0031 -0.0007 -0.0398 + -0.0011 0.0075 -0.0002 -0.0090 0.0001 + -0.0049 0.0003 -0.0252 -0.0008 -0.0044 + -0.0074 0.0083 -0.0006 -0.0046 -0.0125 + -0.0086 + ( 51.78%) 0.7196* C 2 s( 39.86%)p 1.51( 60.02%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6310 -0.0215 0.0002 -0.0001 + -0.5053 0.0156 -0.0029 0.5852 -0.0078 + 0.0020 -0.0454 0.0040 0.0004 -0.0207 + 0.0014 0.0027 -0.0001 -0.0031 -0.0001 + -0.0052 -0.0011 -0.0107 0.0000 0.0035 + 0.0099 -0.0114 0.0009 0.0053 0.0144 + 0.0107 + 29. (1.93999) BD ( 2) C 1- C 2 + ( 51.59%) 0.7182* C 1 s( 0.10%)p99.99( 99.80%)d 0.66( 0.06%) + f 0.40( 0.04%) + 0.0000 0.0309 0.0004 -0.0002 0.0001 + 0.0496 0.0002 0.0004 -0.1648 -0.0031 + 0.0012 -0.9836 -0.0282 0.0085 -0.0052 + -0.0002 -0.0164 -0.0013 0.0168 0.0024 + -0.0020 0.0004 -0.0062 0.0006 0.0175 + -0.0027 0.0067 -0.0001 0.0048 -0.0015 + -0.0006 + ( 48.41%) 0.6958* C 2 s( 0.08%)p99.99( 99.83%)d 0.44( 0.04%) + f 0.55( 0.05%) + 0.0000 0.0290 0.0021 -0.0010 0.0000 + 0.0006 0.0034 0.0000 -0.1078 -0.0073 + -0.0017 -0.9930 -0.0214 0.0084 0.0011 + -0.0002 0.0080 -0.0059 -0.0154 0.0032 + 0.0016 -0.0004 0.0048 0.0000 0.0199 + -0.0017 0.0060 -0.0013 0.0054 0.0002 + 0.0005 + 30. (1.98175) BD ( 1) C 1- H 12 + ( 59.76%) 0.7730* C 1 s( 29.69%)p 2.36( 70.18%)d 0.00( 0.09%) + f 0.00( 0.04%) + 0.0000 0.5448 0.0056 0.0011 0.0000 + 0.2460 0.0142 -0.0047 0.7939 -0.0075 + 0.0038 -0.1035 0.0017 -0.0004 0.0224 + 0.0006 -0.0024 -0.0003 -0.0046 -0.0007 + -0.0121 0.0050 -0.0156 -0.0008 0.0042 + -0.0048 -0.0127 0.0048 -0.0018 -0.0055 + -0.0105 + ( 40.24%) 0.6344* H 12 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0021 -0.0001 -0.0084 -0.0263 + 0.0036 + 31. (1.98317) BD ( 1) C 1- H 13 + ( 59.95%) 0.7743* C 1 s( 29.63%)p 2.37( 70.24%)d 0.00( 0.09%) + f 0.00( 0.04%) + 0.0000 0.5443 0.0060 0.0006 0.0001 + -0.8296 0.0023 0.0027 -0.1178 -0.0152 + -0.0035 -0.0051 0.0020 0.0006 0.0178 + 0.0021 -0.0015 0.0006 -0.0009 0.0007 + 0.0188 -0.0044 -0.0157 -0.0006 0.0001 + 0.0144 0.0026 -0.0016 0.0010 -0.0123 + -0.0002 + ( 40.05%) 0.6328* H 13 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0017 -0.0001 0.0275 0.0044 + 0.0001 + 32. (1.97648) BD ( 1) C 2- C 3 + ( 49.31%) 0.7022* C 2 s( 29.42%)p 2.40( 70.46%)d 0.00( 0.08%) + f 0.00( 0.04%) + 0.0000 0.5423 0.0105 0.0014 0.0000 + -0.2512 0.0131 -0.0073 -0.7942 -0.0091 + 0.0076 0.1020 -0.0011 0.0002 0.0066 + -0.0047 -0.0016 -0.0004 -0.0056 -0.0009 + -0.0197 -0.0017 -0.0156 -0.0052 -0.0051 + 0.0026 0.0152 -0.0054 0.0019 0.0052 + 0.0105 + ( 50.69%) 0.7120* C 3 s( 27.95%)p 2.57( 71.92%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5287 -0.0029 0.0016 0.0000 + 0.1520 0.0128 -0.0047 0.8258 -0.0072 + -0.0030 -0.1177 -0.0010 -0.0006 0.0128 + 0.0015 -0.0058 -0.0027 -0.0079 -0.0005 + -0.0207 0.0032 -0.0199 -0.0031 0.0070 + -0.0060 -0.0051 -0.0015 -0.0013 -0.0042 + -0.0082 + 33. (1.97143) BD ( 1) C 2- C 11 + ( 48.72%) 0.6980* C 2 s( 30.51%)p 2.27( 69.37%)d 0.00( 0.08%) + f 0.00( 0.04%) + 0.0000 0.5522 0.0138 -0.0014 0.0001 + 0.8245 0.0006 -0.0058 0.1171 -0.0124 + 0.0041 0.0040 0.0007 0.0003 0.0046 + -0.0017 0.0005 0.0005 -0.0008 -0.0008 + 0.0212 -0.0002 -0.0163 -0.0048 -0.0004 + -0.0147 -0.0003 0.0007 -0.0013 0.0134 + -0.0002 + ( 51.28%) 0.7161* C 11 s( 31.83%)p 2.14( 68.04%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.5641 0.0045 0.0004 -0.0001 + -0.8238 -0.0160 0.0050 0.0353 -0.0123 + 0.0058 0.0030 -0.0006 -0.0005 0.0033 + 0.0020 0.0003 0.0001 0.0002 0.0000 + 0.0218 -0.0035 -0.0162 -0.0018 0.0002 + 0.0176 0.0017 0.0000 -0.0005 -0.0145 + -0.0011 + 34. (1.98217) BD ( 1) C 3- C 4 + ( 49.73%) 0.7052* C 3 s( 26.44%)p 2.78( 73.43%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5140 -0.0140 -0.0006 0.0000 + 0.6849 0.0039 -0.0059 -0.4813 0.0162 + -0.0051 -0.1823 0.0025 -0.0012 -0.0159 + 0.0052 -0.0128 -0.0015 0.0035 -0.0013 + 0.0158 0.0025 -0.0188 -0.0027 0.0077 + -0.0082 -0.0014 -0.0028 0.0006 -0.0023 + -0.0078 + ( 50.27%) 0.7090* C 4 s( 26.63%)p 2.75( 73.25%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5159 0.0120 -0.0008 0.0000 + -0.7485 0.0104 -0.0017 0.3750 0.0121 + 0.0074 0.1770 -0.0027 0.0010 -0.0214 + 0.0004 -0.0091 0.0000 0.0083 0.0013 + 0.0029 0.0058 -0.0195 0.0035 -0.0064 + 0.0025 -0.0092 -0.0003 -0.0037 -0.0017 + 0.0075 + 35. (1.97108) BD ( 1) C 3- H 14 + ( 60.87%) 0.7802* C 3 s( 22.04%)p 3.53( 77.86%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4693 0.0112 0.0005 -0.0001 + -0.2251 0.0052 -0.0041 -0.1387 0.0024 + -0.0029 0.8418 0.0060 0.0010 0.0010 + -0.0014 -0.0059 0.0042 -0.0031 0.0020 + 0.0001 -0.0011 0.0274 -0.0004 0.0056 + -0.0064 -0.0036 -0.0009 0.0011 -0.0026 + -0.0061 + ( 39.13%) 0.6255* H 14 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0023 0.0000 0.0086 0.0042 + -0.0300 + 36. (1.98135) BD ( 1) C 3- H 15 + ( 60.99%) 0.7810* C 3 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4848 0.0040 -0.0014 0.0001 + -0.6747 -0.0064 -0.0026 -0.2561 0.0004 + -0.0034 -0.4930 -0.0067 0.0006 0.0082 + -0.0030 0.0208 -0.0018 0.0063 -0.0007 + 0.0103 -0.0029 0.0034 0.0024 0.0078 + -0.0034 -0.0019 -0.0029 -0.0023 -0.0028 + -0.0072 + ( 39.01%) 0.6246* H 15 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0014 -0.0001 0.0250 0.0086 + 0.0172 + 37. (1.97920) BD ( 1) C 4- C 5 + ( 49.89%) 0.7063* C 4 s( 27.51%)p 2.63( 72.37%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5245 0.0047 0.0017 -0.0001 + 0.6478 -0.0146 -0.0017 0.5492 0.0056 + 0.0044 0.0463 0.0009 0.0005 0.0242 + -0.0022 0.0008 -0.0009 0.0049 0.0021 + -0.0002 0.0028 -0.0203 0.0033 -0.0050 + -0.0013 -0.0088 -0.0014 -0.0022 -0.0040 + 0.0076 + ( 50.11%) 0.7079* C 5 s( 30.64%)p 2.26( 69.25%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 0.5535 0.0002 0.0034 -0.0003 + -0.5404 -0.0184 0.0104 -0.6313 0.0047 + 0.0009 -0.0377 0.0019 0.0001 0.0183 + -0.0056 0.0011 -0.0008 0.0022 0.0005 + 0.0035 0.0040 -0.0156 -0.0020 0.0019 + 0.0133 0.0118 0.0006 -0.0022 0.0091 + -0.0097 + 38. (1.97210) BD ( 1) C 4- H 16 + ( 60.87%) 0.7802* C 4 s( 22.46%)p 3.45( 77.45%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 0.4738 -0.0098 0.0006 0.0000 + -0.0363 0.0007 -0.0015 -0.3408 0.0040 + 0.0044 -0.8105 -0.0066 -0.0005 0.0011 + 0.0002 -0.0004 -0.0004 0.0116 -0.0040 + -0.0021 -0.0019 0.0251 -0.0007 -0.0036 + -0.0001 -0.0085 0.0010 -0.0023 -0.0022 + 0.0060 + ( 39.13%) 0.6256* H 16 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0027 0.0000 0.0007 0.0124 + 0.0287 + 39. (1.97999) BD ( 1) C 4- H 17 + ( 60.93%) 0.7806* C 4 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 0.4831 -0.0050 -0.0014 0.0001 + 0.1319 0.0041 -0.0020 -0.6631 -0.0039 + 0.0046 0.5554 0.0074 0.0004 -0.0056 + 0.0007 0.0074 0.0004 -0.0216 0.0018 + -0.0098 -0.0035 0.0066 -0.0024 -0.0066 + -0.0002 -0.0057 -0.0030 -0.0021 -0.0026 + 0.0068 + ( 39.07%) 0.6251* H 17 s( 99.90%)p 0.00( 0.10%) + 0.9995 -0.0016 -0.0001 -0.0052 0.0243 + -0.0193 + 40. (1.97428) BD ( 1) C 5- C 6 + ( 50.32%) 0.7093* C 5 s( 36.21%)p 1.76( 63.66%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 0.6017 -0.0106 -0.0025 0.0000 + 0.7846 -0.0011 -0.0008 -0.1430 0.0195 + -0.0040 -0.0097 0.0005 0.0000 -0.0002 + 0.0050 -0.0007 -0.0001 0.0002 0.0003 + 0.0215 -0.0040 -0.0133 0.0005 0.0003 + -0.0166 0.0013 -0.0001 0.0003 0.0147 + -0.0087 + ( 49.68%) 0.7049* C 6 s( 36.00%)p 1.77( 63.78%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 0.6000 -0.0059 -0.0015 -0.0001 + -0.7955 0.0151 0.0026 0.0656 0.0188 + -0.0038 0.0016 0.0002 -0.0003 -0.0146 + -0.0020 -0.0005 0.0000 0.0005 0.0002 + 0.0300 -0.0020 -0.0239 -0.0011 -0.0002 + 0.0154 -0.0027 0.0000 -0.0002 -0.0158 + 0.0018 + 41. (1.97205) BD ( 1) C 5- C 11 + ( 49.62%) 0.7044* C 5 s( 32.98%)p 2.03( 66.87%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5742 0.0088 -0.0004 0.0003 + -0.3012 -0.0006 0.0015 0.7592 -0.0070 + 0.0004 0.0385 0.0005 0.0004 -0.0143 + 0.0036 -0.0002 0.0003 0.0019 -0.0002 + -0.0170 0.0035 -0.0222 -0.0040 -0.0016 + 0.0065 -0.0146 -0.0013 -0.0012 0.0136 + -0.0022 + ( 50.38%) 0.7098* C 11 s( 32.20%)p 2.10( 67.63%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5674 0.0068 0.0012 0.0003 + 0.3568 -0.0004 0.0016 -0.7406 0.0014 + -0.0014 -0.0229 0.0008 0.0005 -0.0189 + 0.0031 -0.0010 -0.0001 0.0023 0.0003 + -0.0159 0.0027 -0.0235 -0.0039 0.0015 + -0.0069 0.0159 0.0013 0.0011 -0.0123 + 0.0054 + 42. (1.61296) BD ( 2) C 5- C 11 + ( 48.29%) 0.6949* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0046 0.0028 -0.0011 0.0000 + -0.0011 -0.0016 0.0003 -0.0546 0.0005 + 0.0001 0.9980 0.0034 0.0064 0.0011 + 0.0006 -0.0019 -0.0018 0.0203 -0.0012 + 0.0009 -0.0001 0.0022 0.0005 -0.0210 + -0.0001 0.0021 0.0047 -0.0021 0.0002 + -0.0009 + ( 51.71%) 0.7191* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.06%) + 0.0000 -0.0021 0.0029 -0.0007 0.0000 + 0.0009 0.0002 0.0003 -0.0321 -0.0032 + -0.0012 0.9990 -0.0042 -0.0041 -0.0011 + -0.0003 0.0099 -0.0020 -0.0157 -0.0010 + -0.0002 0.0004 0.0002 0.0007 -0.0235 + 0.0000 0.0020 -0.0008 0.0050 -0.0001 + 0.0001 + 43. (1.98230) BD ( 1) C 6- C 7 + ( 50.11%) 0.7079* C 6 s( 35.61%)p 1.80( 64.17%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5966 -0.0092 -0.0033 -0.0002 + 0.5009 -0.0265 0.0045 0.6239 0.0074 + -0.0019 0.0259 0.0005 -0.0002 0.0254 + -0.0047 0.0010 -0.0002 0.0026 0.0003 + -0.0208 -0.0047 -0.0237 -0.0012 -0.0014 + -0.0089 -0.0139 -0.0005 0.0013 -0.0149 + 0.0076 + ( 49.89%) 0.7063* C 7 s( 38.66%)p 1.58( 61.20%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6217 -0.0083 -0.0035 -0.0001 + -0.4134 -0.0019 -0.0012 -0.6633 0.0229 + -0.0032 -0.0265 0.0009 -0.0001 0.0195 + -0.0102 0.0007 0.0004 0.0013 0.0004 + -0.0024 0.0055 -0.0180 -0.0028 0.0013 + 0.0087 0.0136 0.0008 -0.0013 0.0147 + -0.0023 + 44. (1.69000) BD ( 2) C 6- C 7 + ( 47.65%) 0.6903* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0004 0.0001 -0.0001 0.0000 + -0.0010 -0.0001 0.0001 -0.0410 0.0001 + -0.0004 0.9987 -0.0017 0.0100 0.0000 + 0.0001 -0.0026 -0.0046 0.0181 -0.0050 + 0.0009 -0.0001 0.0013 -0.0003 -0.0216 + 0.0000 0.0020 0.0020 0.0011 0.0000 + -0.0001 + ( 52.35%) 0.7235* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0004 0.0000 0.0000 -0.0001 + -0.0022 -0.0001 0.0000 -0.0389 -0.0002 + -0.0006 0.9987 0.0025 0.0157 0.0000 + -0.0005 0.0011 -0.0126 -0.0074 -0.0038 + -0.0004 0.0001 -0.0004 -0.0003 -0.0243 + 0.0001 0.0023 0.0011 -0.0007 -0.0001 + -0.0001 + 45. (1.97879) BD ( 1) C 6- H 18 + ( 61.45%) 0.7839* C 6 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5311 0.0114 0.0048 0.0002 + 0.3363 0.0082 -0.0028 -0.7762 -0.0136 + 0.0083 -0.0318 -0.0006 0.0005 -0.0122 + 0.0054 -0.0004 0.0003 0.0015 -0.0001 + -0.0135 0.0034 -0.0127 -0.0002 0.0016 + -0.0069 0.0156 0.0012 0.0010 -0.0108 + 0.0034 + ( 38.55%) 0.6209* H 18 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0022 -0.0009 -0.0119 0.0251 + 0.0010 + 46. (1.98363) BD ( 1) C 7-Br 8 + ( 48.48%) 0.6963* C 7 s( 22.57%)p 3.41( 76.99%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4745 0.0208 0.0114 0.0000 + 0.8712 0.0216 -0.0296 -0.0978 -0.0035 + 0.0027 -0.0017 -0.0001 0.0000 -0.0097 + -0.0004 0.0000 0.0000 0.0008 -0.0005 + 0.0434 0.0023 -0.0375 0.0092 0.0001 + -0.0225 0.0026 0.0000 0.0006 0.0172 + -0.0058 + ( 51.52%) 0.7178*Br 8 s( 13.91%)p 6.17( 85.84%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3717 0.0313 + 0.0000 0.0000 0.0000 -0.9195 -0.0459 + -0.0035 0.0000 0.0000 0.1040 0.0053 + 0.0003 0.0000 0.0000 0.0013 0.0001 + 0.0000 0.0000 -0.0093 0.0008 -0.0005 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 0.0403 + 0.0039 0.0019 0.0000 -0.0226 0.0028 + -0.0010 0.0000 0.0077 -0.0009 0.0000 + 0.0000 -0.0093 0.0033 + 47. (1.98394) BD ( 1) C 7- C 9 + ( 50.21%) 0.7086* C 7 s( 38.55%)p 1.59( 61.31%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6208 -0.0093 -0.0051 -0.0001 + -0.2553 -0.0072 -0.0012 0.7393 -0.0209 + 0.0060 0.0285 -0.0008 0.0002 -0.0181 + 0.0064 -0.0007 -0.0003 0.0017 0.0005 + -0.0103 0.0090 -0.0176 -0.0028 -0.0015 + 0.0055 -0.0157 -0.0014 -0.0010 0.0130 + -0.0081 + ( 49.79%) 0.7056* C 9 s( 35.47%)p 1.81( 64.31%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5955 -0.0054 -0.0044 -0.0001 + 0.3421 -0.0283 0.0039 -0.7241 0.0027 + 0.0021 -0.0305 0.0000 0.0000 -0.0152 + 0.0053 -0.0006 0.0002 0.0027 0.0001 + -0.0291 -0.0025 -0.0231 -0.0010 0.0015 + -0.0057 0.0154 0.0012 0.0012 -0.0163 + 0.0041 + 48. (1.97498) BD ( 1) C 9- C 10 + ( 50.22%) 0.7086* C 9 s( 36.15%)p 1.76( 63.65%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 0.6011 -0.0115 0.0012 -0.0001 + -0.7879 0.0153 0.0046 0.1211 -0.0283 + 0.0042 0.0027 -0.0014 0.0001 0.0010 + 0.0036 -0.0001 0.0001 0.0004 0.0002 + 0.0315 -0.0009 -0.0238 -0.0023 -0.0001 + 0.0158 -0.0012 0.0003 -0.0003 -0.0130 + 0.0083 + ( 49.78%) 0.7056* C 10 s( 35.89%)p 1.78( 63.95%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 0.5990 -0.0104 -0.0013 -0.0002 + 0.7960 -0.0189 0.0012 -0.0697 -0.0235 + 0.0038 -0.0064 -0.0007 0.0002 -0.0148 + -0.0035 -0.0007 -0.0001 0.0005 0.0003 + 0.0225 -0.0042 -0.0217 -0.0028 0.0003 + -0.0148 0.0024 0.0000 0.0002 0.0148 + -0.0018 + 49. (1.67553) BD ( 2) C 9- C 10 + ( 51.04%) 0.7145* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0004 -0.0004 0.0001 0.0000 + -0.0029 0.0001 -0.0001 -0.0430 -0.0007 + -0.0004 0.9985 0.0150 0.0102 0.0008 + -0.0001 -0.0152 0.0046 -0.0105 -0.0008 + -0.0005 -0.0001 -0.0007 -0.0001 -0.0216 + -0.0001 0.0022 0.0005 -0.0031 -0.0002 + 0.0000 + ( 48.96%) 0.6997* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 0.0015 -0.0004 0.0001 0.0000 + 0.0030 0.0007 0.0002 -0.0450 -0.0008 + -0.0007 0.9985 0.0128 0.0103 -0.0004 + 0.0003 0.0126 -0.0053 -0.0119 0.0001 + -0.0008 -0.0001 -0.0010 0.0000 -0.0196 + 0.0000 0.0020 0.0008 0.0025 0.0002 + -0.0001 + 50. (1.97911) BD ( 1) C 9- H 19 + ( 61.43%) 0.7838* C 9 s( 28.23%)p 2.54( 71.68%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 0.5311 0.0129 0.0033 0.0001 + 0.5090 0.0144 -0.0046 0.6756 0.0106 + -0.0045 0.0303 0.0005 -0.0002 0.0190 + -0.0050 0.0010 -0.0002 0.0013 0.0000 + -0.0057 0.0006 -0.0116 0.0002 -0.0015 + -0.0104 -0.0134 -0.0007 0.0013 -0.0100 + 0.0043 + ( 38.57%) 0.6210* H 19 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0015 -0.0009 -0.0178 -0.0220 + -0.0010 + 51. (1.97902) BD ( 1) C 10- C 11 + ( 48.90%) 0.6993* C 10 s( 35.75%)p 1.79( 64.08%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5979 -0.0026 -0.0020 0.0000 + -0.5039 0.0236 0.0010 -0.6210 0.0025 + 0.0040 -0.0274 -0.0004 -0.0001 0.0254 + -0.0026 0.0011 0.0000 0.0019 0.0002 + -0.0121 -0.0015 -0.0218 -0.0022 0.0012 + 0.0082 0.0118 0.0003 -0.0011 0.0119 + -0.0090 + ( 51.10%) 0.7149* C 11 s( 35.80%)p 1.79( 64.05%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 0.5982 -0.0137 -0.0007 -0.0001 + 0.4386 0.0102 -0.0039 0.6689 -0.0126 + 0.0015 0.0223 -0.0013 -0.0002 0.0225 + -0.0035 0.0010 0.0000 0.0007 -0.0003 + -0.0031 0.0043 -0.0154 -0.0003 -0.0012 + -0.0114 -0.0139 -0.0007 0.0015 -0.0172 + 0.0041 + 52. (1.97896) BD ( 1) C 10- H 20 + ( 60.90%) 0.7804* C 10 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 0.5312 0.0101 0.0031 0.0002 + -0.3311 -0.0087 0.0036 0.7783 0.0131 + -0.0058 0.0353 0.0002 -0.0003 -0.0130 + 0.0040 -0.0005 0.0003 0.0017 -0.0002 + -0.0112 0.0048 -0.0115 -0.0001 -0.0017 + 0.0063 -0.0149 -0.0013 -0.0010 0.0097 + -0.0039 + ( 39.10%) 0.6253* H 20 s( 99.92%)p 0.00( 0.08%) + 0.9996 -0.0016 -0.0008 0.0112 -0.0265 + -0.0015 + ---------------- non-Lewis ---------------------------------------------------- + 53. (0.01158) BD*( 1) C 1- C 2 + ( 51.78%) 0.7196* C 1 s( 40.45%)p 1.47( 59.28%)d 0.01( 0.24%) + f 0.00( 0.04%) + 0.0000 0.6358 -0.0136 -0.0019 -0.0002 + 0.4962 -0.0212 -0.0012 -0.5705 0.0294 + -0.0002 0.1407 -0.0031 -0.0007 -0.0398 + -0.0011 0.0075 -0.0002 -0.0090 0.0001 + -0.0049 0.0003 -0.0252 -0.0008 -0.0044 + -0.0074 0.0083 -0.0006 -0.0046 -0.0125 + -0.0086 + ( 48.22%) -0.6944* C 2 s( 39.86%)p 1.51( 60.02%)d 0.00( 0.06%) + f 0.00( 0.06%) + 0.0000 0.6310 -0.0215 0.0002 -0.0001 + -0.5053 0.0156 -0.0029 0.5852 -0.0078 + 0.0020 -0.0454 0.0040 0.0004 -0.0207 + 0.0014 0.0027 -0.0001 -0.0031 -0.0001 + -0.0052 -0.0011 -0.0107 0.0000 0.0035 + 0.0099 -0.0114 0.0009 0.0053 0.0144 + 0.0107 + 54. (0.08799) BD*( 2) C 1- C 2 + ( 48.41%) 0.6958* C 1 s( 0.10%)p99.99( 99.80%)d 0.66( 0.06%) + f 0.40( 0.04%) + 0.0000 0.0309 0.0004 -0.0002 0.0001 + 0.0496 0.0002 0.0004 -0.1648 -0.0031 + 0.0012 -0.9836 -0.0282 0.0085 -0.0052 + -0.0002 -0.0164 -0.0013 0.0168 0.0024 + -0.0020 0.0004 -0.0062 0.0006 0.0175 + -0.0027 0.0067 -0.0001 0.0048 -0.0015 + -0.0006 + ( 51.59%) -0.7182* C 2 s( 0.08%)p99.99( 99.83%)d 0.44( 0.04%) + f 0.55( 0.05%) + 0.0000 0.0290 0.0021 -0.0010 0.0000 + 0.0006 0.0034 0.0000 -0.1078 -0.0073 + -0.0017 -0.9930 -0.0214 0.0084 0.0011 + -0.0002 0.0080 -0.0059 -0.0154 0.0032 + 0.0016 -0.0004 0.0048 0.0000 0.0199 + -0.0017 0.0060 -0.0013 0.0054 0.0002 + 0.0005 + 55. (0.00892) BD*( 1) C 1- H 12 + ( 40.24%) 0.6344* C 1 s( 29.69%)p 2.36( 70.18%)d 0.00( 0.09%) + f 0.00( 0.04%) + 0.0000 -0.5448 -0.0056 -0.0011 0.0000 + -0.2460 -0.0142 0.0047 -0.7939 0.0075 + -0.0038 0.1035 -0.0017 0.0004 -0.0224 + -0.0006 0.0024 0.0003 0.0046 0.0007 + 0.0121 -0.0050 0.0156 0.0008 -0.0042 + 0.0048 0.0127 -0.0048 0.0018 0.0055 + 0.0105 + ( 59.76%) -0.7730* H 12 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0021 0.0001 0.0084 0.0263 + -0.0036 + 56. (0.00831) BD*( 1) C 1- H 13 + ( 40.05%) 0.6328* C 1 s( 29.63%)p 2.37( 70.24%)d 0.00( 0.09%) + f 0.00( 0.04%) + 0.0000 -0.5443 -0.0060 -0.0006 -0.0001 + 0.8296 -0.0023 -0.0027 0.1178 0.0152 + 0.0035 0.0051 -0.0020 -0.0006 -0.0178 + -0.0021 0.0015 -0.0006 0.0009 -0.0007 + -0.0188 0.0044 0.0157 0.0006 -0.0001 + -0.0144 -0.0026 0.0016 -0.0010 0.0123 + 0.0002 + ( 59.95%) -0.7743* H 13 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0017 0.0001 -0.0275 -0.0044 + -0.0001 + 57. (0.02361) BD*( 1) C 2- C 3 + ( 50.69%) 0.7120* C 2 s( 29.42%)p 2.40( 70.46%)d 0.00( 0.08%) + f 0.00( 0.04%) + 0.0000 0.5423 0.0105 0.0014 0.0000 + -0.2512 0.0131 -0.0073 -0.7942 -0.0091 + 0.0076 0.1020 -0.0011 0.0002 0.0066 + -0.0047 -0.0016 -0.0004 -0.0056 -0.0009 + -0.0197 -0.0017 -0.0156 -0.0052 -0.0051 + 0.0026 0.0152 -0.0054 0.0019 0.0052 + 0.0105 + ( 49.31%) -0.7022* C 3 s( 27.95%)p 2.57( 71.92%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5287 -0.0029 0.0016 0.0000 + 0.1520 0.0128 -0.0047 0.8258 -0.0072 + -0.0030 -0.1177 -0.0010 -0.0006 0.0128 + 0.0015 -0.0058 -0.0027 -0.0079 -0.0005 + -0.0207 0.0032 -0.0199 -0.0031 0.0070 + -0.0060 -0.0051 -0.0015 -0.0013 -0.0042 + -0.0082 + 58. (0.03304) BD*( 1) C 2- C 11 + ( 51.28%) 0.7161* C 2 s( 30.51%)p 2.27( 69.37%)d 0.00( 0.08%) + f 0.00( 0.04%) + 0.0000 0.5522 0.0138 -0.0014 0.0001 + 0.8245 0.0006 -0.0058 0.1171 -0.0124 + 0.0041 0.0040 0.0007 0.0003 0.0046 + -0.0017 0.0005 0.0005 -0.0008 -0.0008 + 0.0212 -0.0002 -0.0163 -0.0048 -0.0004 + -0.0147 -0.0003 0.0007 -0.0013 0.0134 + -0.0002 + ( 48.72%) -0.6980* C 11 s( 31.83%)p 2.14( 68.04%)d 0.00( 0.08%) + f 0.00( 0.05%) + 0.0000 0.5641 0.0045 0.0004 -0.0001 + -0.8238 -0.0160 0.0050 0.0353 -0.0123 + 0.0058 0.0030 -0.0006 -0.0005 0.0033 + 0.0020 0.0003 0.0001 0.0002 0.0000 + 0.0218 -0.0035 -0.0162 -0.0018 0.0002 + 0.0176 0.0017 0.0000 -0.0005 -0.0145 + -0.0011 + 59. (0.00606) BD*( 1) C 3- C 4 + ( 50.27%) 0.7090* C 3 s( 26.44%)p 2.78( 73.43%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 0.5140 -0.0140 -0.0006 0.0000 + 0.6849 0.0039 -0.0059 -0.4813 0.0162 + -0.0051 -0.1823 0.0025 -0.0012 -0.0159 + 0.0052 -0.0128 -0.0015 0.0035 -0.0013 + 0.0158 0.0025 -0.0188 -0.0027 0.0077 + -0.0082 -0.0014 -0.0028 0.0006 -0.0023 + -0.0078 + ( 49.73%) -0.7052* C 4 s( 26.63%)p 2.75( 73.25%)d 0.00( 0.10%) + f 0.00( 0.02%) + 0.0000 0.5159 0.0120 -0.0008 0.0000 + -0.7485 0.0104 -0.0017 0.3750 0.0121 + 0.0074 0.1770 -0.0027 0.0010 -0.0214 + 0.0004 -0.0091 0.0000 0.0083 0.0013 + 0.0029 0.0058 -0.0195 0.0035 -0.0064 + 0.0025 -0.0092 -0.0003 -0.0037 -0.0017 + 0.0075 + 60. (0.01407) BD*( 1) C 3- H 14 + ( 39.13%) 0.6255* C 3 s( 22.04%)p 3.53( 77.86%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4693 -0.0112 -0.0005 0.0001 + 0.2251 -0.0052 0.0041 0.1387 -0.0024 + 0.0029 -0.8418 -0.0060 -0.0010 -0.0010 + 0.0014 0.0059 -0.0042 0.0031 -0.0020 + -0.0001 0.0011 -0.0274 0.0004 -0.0056 + 0.0064 0.0036 0.0009 -0.0011 0.0026 + 0.0061 + ( 60.87%) -0.7802* H 14 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0023 0.0000 -0.0086 -0.0042 + 0.0300 + 61. (0.01001) BD*( 1) C 3- H 15 + ( 39.01%) 0.6246* C 3 s( 23.51%)p 3.25( 76.41%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4848 -0.0040 0.0014 -0.0001 + 0.6747 0.0064 0.0026 0.2561 -0.0004 + 0.0034 0.4930 0.0067 -0.0006 -0.0082 + 0.0030 -0.0208 0.0018 -0.0063 0.0007 + -0.0103 0.0029 -0.0034 -0.0024 -0.0078 + 0.0034 0.0019 0.0029 0.0023 0.0028 + 0.0072 + ( 60.99%) -0.7810* H 15 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0014 0.0001 -0.0250 -0.0086 + -0.0172 + 62. (0.01832) BD*( 1) C 4- C 5 + ( 50.11%) 0.7079* C 4 s( 27.51%)p 2.63( 72.37%)d 0.00( 0.11%) + f 0.00( 0.02%) + 0.0000 -0.5245 -0.0047 -0.0017 0.0001 + -0.6478 0.0146 0.0017 -0.5492 -0.0056 + -0.0044 -0.0463 -0.0009 -0.0005 -0.0242 + 0.0022 -0.0008 0.0009 -0.0049 -0.0021 + 0.0002 -0.0028 0.0203 -0.0033 0.0050 + 0.0013 0.0088 0.0014 0.0022 0.0040 + -0.0076 + ( 49.89%) -0.7063* C 5 s( 30.64%)p 2.26( 69.25%)d 0.00( 0.06%) + f 0.00( 0.05%) + 0.0000 -0.5535 -0.0002 -0.0034 0.0003 + 0.5404 0.0184 -0.0104 0.6313 -0.0047 + -0.0009 0.0377 -0.0019 -0.0001 -0.0183 + 0.0056 -0.0011 0.0008 -0.0022 -0.0005 + -0.0035 -0.0040 0.0156 0.0020 -0.0019 + -0.0133 -0.0118 -0.0006 0.0022 -0.0091 + 0.0097 + 63. (0.01596) BD*( 1) C 4- H 16 + ( 39.13%) 0.6256* C 4 s( 22.46%)p 3.45( 77.45%)d 0.00( 0.08%) + f 0.00( 0.01%) + 0.0000 -0.4738 0.0098 -0.0006 0.0000 + 0.0363 -0.0007 0.0015 0.3408 -0.0040 + -0.0044 0.8105 0.0066 0.0005 -0.0011 + -0.0002 0.0004 0.0004 -0.0116 0.0040 + 0.0021 0.0019 -0.0251 0.0007 0.0036 + 0.0001 0.0085 -0.0010 0.0023 0.0022 + -0.0060 + ( 60.87%) -0.7802* H 16 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0027 0.0000 -0.0007 -0.0124 + -0.0287 + 64. (0.01203) BD*( 1) C 4- H 17 + ( 39.07%) 0.6251* C 4 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.07%) + f 0.00( 0.01%) + 0.0000 -0.4831 0.0050 0.0014 -0.0001 + -0.1319 -0.0041 0.0020 0.6631 0.0039 + -0.0046 -0.5554 -0.0074 -0.0004 0.0056 + -0.0007 -0.0074 -0.0004 0.0216 -0.0018 + 0.0098 0.0035 -0.0066 0.0024 0.0066 + 0.0002 0.0057 0.0030 0.0021 0.0026 + -0.0068 + ( 60.93%) -0.7806* H 17 s( 99.90%)p 0.00( 0.10%) + -0.9995 0.0016 0.0001 0.0052 -0.0243 + 0.0193 + 65. (0.02108) BD*( 1) C 5- C 6 + ( 49.68%) 0.7049* C 5 s( 36.21%)p 1.76( 63.66%)d 0.00( 0.07%) + f 0.00( 0.06%) + 0.0000 -0.6017 0.0106 0.0025 0.0000 + -0.7846 0.0011 0.0008 0.1430 -0.0195 + 0.0040 0.0097 -0.0005 0.0000 0.0002 + -0.0050 0.0007 0.0001 -0.0002 -0.0003 + -0.0215 0.0040 0.0133 -0.0005 -0.0003 + 0.0166 -0.0013 0.0001 -0.0003 -0.0147 + 0.0087 + ( 50.32%) -0.7093* C 6 s( 36.00%)p 1.77( 63.78%)d 0.00( 0.17%) + f 0.00( 0.05%) + 0.0000 -0.6000 0.0059 0.0015 0.0001 + 0.7955 -0.0151 -0.0026 -0.0656 -0.0188 + 0.0038 -0.0016 -0.0002 0.0003 0.0146 + 0.0020 0.0005 0.0000 -0.0005 -0.0002 + -0.0300 0.0020 0.0239 0.0011 0.0002 + -0.0154 0.0027 0.0000 0.0002 0.0158 + -0.0018 + 66. (0.02568) BD*( 1) C 5- C 11 + ( 50.38%) 0.7098* C 5 s( 32.98%)p 2.03( 66.87%)d 0.00( 0.10%) + f 0.00( 0.05%) + 0.0000 0.5742 0.0088 -0.0004 0.0003 + -0.3012 -0.0006 0.0015 0.7592 -0.0070 + 0.0004 0.0385 0.0005 0.0004 -0.0143 + 0.0036 -0.0002 0.0003 0.0019 -0.0002 + -0.0170 0.0035 -0.0222 -0.0040 -0.0016 + 0.0065 -0.0146 -0.0013 -0.0012 0.0136 + -0.0022 + ( 49.62%) -0.7044* C 11 s( 32.20%)p 2.10( 67.63%)d 0.00( 0.12%) + f 0.00( 0.05%) + 0.0000 0.5674 0.0068 0.0012 0.0003 + 0.3568 -0.0004 0.0016 -0.7406 0.0014 + -0.0014 -0.0229 0.0008 0.0005 -0.0189 + 0.0031 -0.0010 -0.0001 0.0023 0.0003 + -0.0159 0.0027 -0.0235 -0.0039 0.0015 + -0.0069 0.0159 0.0013 0.0011 -0.0123 + 0.0054 + 67. (0.36397) BD*( 2) C 5- C 11 + ( 51.71%) 0.7191* C 5 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0046 0.0028 -0.0011 0.0000 + -0.0011 -0.0016 0.0003 -0.0546 0.0005 + 0.0001 0.9980 0.0034 0.0064 0.0011 + 0.0006 -0.0019 -0.0018 0.0203 -0.0012 + 0.0009 -0.0001 0.0022 0.0005 -0.0210 + -0.0001 0.0021 0.0047 -0.0021 0.0002 + -0.0009 + ( 48.29%) -0.6949* C 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.06%) + 0.0000 -0.0021 0.0029 -0.0007 0.0000 + 0.0009 0.0002 0.0003 -0.0321 -0.0032 + -0.0012 0.9990 -0.0042 -0.0041 -0.0011 + -0.0003 0.0099 -0.0020 -0.0157 -0.0010 + -0.0002 0.0004 0.0002 0.0007 -0.0235 + 0.0000 0.0020 -0.0008 0.0050 -0.0001 + 0.0001 + 68. (0.02580) BD*( 1) C 6- C 7 + ( 49.89%) 0.7063* C 6 s( 35.61%)p 1.80( 64.17%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 -0.5966 0.0092 0.0033 0.0002 + -0.5009 0.0265 -0.0045 -0.6239 -0.0074 + 0.0019 -0.0259 -0.0005 0.0002 -0.0254 + 0.0047 -0.0010 0.0002 -0.0026 -0.0003 + 0.0208 0.0047 0.0237 0.0012 0.0014 + 0.0089 0.0139 0.0005 -0.0013 0.0149 + -0.0076 + ( 50.11%) -0.7079* C 7 s( 38.66%)p 1.58( 61.20%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 -0.6217 0.0083 0.0035 0.0001 + 0.4134 0.0019 0.0012 0.6633 -0.0229 + 0.0032 0.0265 -0.0009 0.0001 -0.0195 + 0.0102 -0.0007 -0.0004 -0.0013 -0.0004 + 0.0024 -0.0055 0.0180 0.0028 -0.0013 + -0.0087 -0.0136 -0.0008 0.0013 -0.0147 + 0.0023 + 69. (0.38360) BD*( 2) C 6- C 7 + ( 52.35%) 0.7235* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 0.0004 0.0001 -0.0001 0.0000 + -0.0010 -0.0001 0.0001 -0.0410 0.0001 + -0.0004 0.9987 -0.0017 0.0100 0.0000 + 0.0001 -0.0026 -0.0046 0.0181 -0.0050 + 0.0009 -0.0001 0.0013 -0.0003 -0.0216 + 0.0000 0.0020 0.0020 0.0011 0.0000 + -0.0001 + ( 47.65%) -0.6903* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.02%) + f 0.00( 0.06%) + 0.0000 -0.0004 0.0000 0.0000 -0.0001 + -0.0022 -0.0001 0.0000 -0.0389 -0.0002 + -0.0006 0.9987 0.0025 0.0157 0.0000 + -0.0005 0.0011 -0.0126 -0.0074 -0.0038 + -0.0004 0.0001 -0.0004 -0.0003 -0.0243 + 0.0001 0.0023 0.0011 -0.0007 -0.0001 + -0.0001 + 70. (0.01512) BD*( 1) C 6- H 18 + ( 38.55%) 0.6209* C 6 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5311 -0.0114 -0.0048 -0.0002 + -0.3363 -0.0082 0.0028 0.7762 0.0136 + -0.0083 0.0318 0.0006 -0.0005 0.0122 + -0.0054 0.0004 -0.0003 -0.0015 0.0001 + 0.0135 -0.0034 0.0127 0.0002 -0.0016 + 0.0069 -0.0156 -0.0012 -0.0010 0.0108 + -0.0034 + ( 61.45%) -0.7839* H 18 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0022 0.0009 0.0119 -0.0251 + -0.0010 + 71. (0.02965) BD*( 1) C 7-Br 8 + ( 51.52%) 0.7178* C 7 s( 22.57%)p 3.41( 76.99%)d 0.02( 0.35%) + f 0.00( 0.08%) + 0.0000 0.4745 0.0208 0.0114 0.0000 + 0.8712 0.0216 -0.0296 -0.0978 -0.0035 + 0.0027 -0.0017 -0.0001 0.0000 -0.0097 + -0.0004 0.0000 0.0000 0.0008 -0.0005 + 0.0434 0.0023 -0.0375 0.0092 0.0001 + -0.0225 0.0026 0.0000 0.0006 0.0172 + -0.0058 + ( 48.48%) -0.6963*Br 8 s( 13.91%)p 6.17( 85.84%)d 0.02( 0.23%) + f 0.00( 0.02%) + 0.0000 0.0000 0.0000 0.3717 0.0313 + 0.0000 0.0000 0.0000 -0.9195 -0.0459 + -0.0035 0.0000 0.0000 0.1040 0.0053 + 0.0003 0.0000 0.0000 0.0013 0.0001 + 0.0000 0.0000 -0.0093 0.0008 -0.0005 + 0.0000 -0.0001 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 0.0403 + 0.0039 0.0019 0.0000 -0.0226 0.0028 + -0.0010 0.0000 0.0077 -0.0009 0.0000 + 0.0000 -0.0093 0.0033 + 72. (0.02718) BD*( 1) C 7- C 9 + ( 49.79%) 0.7056* C 7 s( 38.55%)p 1.59( 61.31%)d 0.00( 0.09%) + f 0.00( 0.05%) + 0.0000 0.6208 -0.0093 -0.0051 -0.0001 + -0.2553 -0.0072 -0.0012 0.7393 -0.0209 + 0.0060 0.0285 -0.0008 0.0002 -0.0181 + 0.0064 -0.0007 -0.0003 0.0017 0.0005 + -0.0103 0.0090 -0.0176 -0.0028 -0.0015 + 0.0055 -0.0157 -0.0014 -0.0010 0.0130 + -0.0081 + ( 50.21%) -0.7086* C 9 s( 35.47%)p 1.81( 64.31%)d 0.00( 0.17%) + f 0.00( 0.06%) + 0.0000 0.5955 -0.0054 -0.0044 -0.0001 + 0.3421 -0.0283 0.0039 -0.7241 0.0027 + 0.0021 -0.0305 0.0000 0.0000 -0.0152 + 0.0053 -0.0006 0.0002 0.0027 0.0001 + -0.0291 -0.0025 -0.0231 -0.0010 0.0015 + -0.0057 0.0154 0.0012 0.0012 -0.0163 + 0.0041 + 73. (0.01332) BD*( 1) C 9- C 10 + ( 49.78%) 0.7056* C 9 s( 36.15%)p 1.76( 63.65%)d 0.00( 0.16%) + f 0.00( 0.05%) + 0.0000 -0.6011 0.0115 -0.0012 0.0001 + 0.7879 -0.0153 -0.0046 -0.1211 0.0283 + -0.0042 -0.0027 0.0014 -0.0001 -0.0010 + -0.0036 0.0001 -0.0001 -0.0004 -0.0002 + -0.0315 0.0009 0.0238 0.0023 0.0001 + -0.0158 0.0012 -0.0003 0.0003 0.0130 + -0.0083 + ( 50.22%) -0.7086* C 10 s( 35.89%)p 1.78( 63.95%)d 0.00( 0.12%) + f 0.00( 0.04%) + 0.0000 -0.5990 0.0104 0.0013 0.0002 + -0.7960 0.0189 -0.0012 0.0697 0.0235 + -0.0038 0.0064 0.0007 -0.0002 0.0148 + 0.0035 0.0007 0.0001 -0.0005 -0.0003 + -0.0225 0.0042 0.0217 0.0028 -0.0003 + 0.0148 -0.0024 0.0000 -0.0002 -0.0148 + 0.0018 + 74. (0.31203) BD*( 2) C 9- C 10 + ( 48.96%) 0.6997* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.04%) + f 0.00( 0.05%) + 0.0000 -0.0004 0.0004 -0.0001 0.0000 + 0.0029 -0.0001 0.0001 0.0430 0.0007 + 0.0004 -0.9985 -0.0150 -0.0102 -0.0008 + 0.0001 0.0152 -0.0046 0.0105 0.0008 + 0.0005 0.0001 0.0007 0.0001 0.0216 + 0.0001 -0.0022 -0.0005 0.0031 0.0002 + 0.0000 + ( 51.04%) -0.7145* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.03%) + f 0.00( 0.04%) + 0.0000 -0.0015 0.0004 -0.0001 0.0000 + -0.0030 -0.0007 -0.0002 0.0450 0.0008 + 0.0007 -0.9985 -0.0128 -0.0103 0.0004 + -0.0003 -0.0126 0.0053 0.0119 -0.0001 + 0.0008 0.0001 0.0010 0.0000 0.0196 + 0.0000 -0.0020 -0.0008 -0.0025 -0.0002 + 0.0001 + 75. (0.01323) BD*( 1) C 9- H 19 + ( 38.57%) 0.6210* C 9 s( 28.23%)p 2.54( 71.68%)d 0.00( 0.06%) + f 0.00( 0.04%) + 0.0000 -0.5311 -0.0129 -0.0033 -0.0001 + -0.5090 -0.0144 0.0046 -0.6756 -0.0106 + 0.0045 -0.0303 -0.0005 0.0002 -0.0190 + 0.0050 -0.0010 0.0002 -0.0013 0.0000 + 0.0057 -0.0006 0.0116 -0.0002 0.0015 + 0.0104 0.0134 0.0007 -0.0013 0.0100 + -0.0043 + ( 61.43%) -0.7838* H 19 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0015 0.0009 0.0178 0.0220 + 0.0010 + 76. (0.02092) BD*( 1) C 10- C 11 + ( 51.10%) 0.7149* C 10 s( 35.75%)p 1.79( 64.08%)d 0.00( 0.13%) + f 0.00( 0.04%) + 0.0000 0.5979 -0.0026 -0.0020 0.0000 + -0.5039 0.0236 0.0010 -0.6210 0.0025 + 0.0040 -0.0274 -0.0004 -0.0001 0.0254 + -0.0026 0.0011 0.0000 0.0019 0.0002 + -0.0121 -0.0015 -0.0218 -0.0022 0.0012 + 0.0082 0.0118 0.0003 -0.0011 0.0119 + -0.0090 + ( 48.90%) -0.6993* C 11 s( 35.80%)p 1.79( 64.05%)d 0.00( 0.08%) + f 0.00( 0.06%) + 0.0000 0.5982 -0.0137 -0.0007 -0.0001 + 0.4386 0.0102 -0.0039 0.6689 -0.0126 + 0.0015 0.0223 -0.0013 -0.0002 0.0225 + -0.0035 0.0010 0.0000 0.0007 -0.0003 + -0.0031 0.0043 -0.0154 -0.0003 -0.0012 + -0.0114 -0.0139 -0.0007 0.0015 -0.0172 + 0.0041 + 77. (0.01363) BD*( 1) C 10- H 20 + ( 39.10%) 0.6253* C 10 s( 28.22%)p 2.54( 71.69%)d 0.00( 0.05%) + f 0.00( 0.04%) + 0.0000 -0.5312 -0.0101 -0.0031 -0.0002 + 0.3311 0.0087 -0.0036 -0.7783 -0.0131 + 0.0058 -0.0353 -0.0002 0.0003 0.0130 + -0.0040 0.0005 -0.0003 -0.0017 0.0002 + 0.0112 -0.0048 0.0115 0.0001 0.0017 + -0.0063 0.0149 0.0013 0.0010 -0.0097 + 0.0039 + ( 60.90%) -0.7804* H 20 s( 99.92%)p 0.00( 0.08%) + -0.9996 0.0016 0.0008 -0.0112 0.0265 + 0.0015 + 78. (0.00202) RY ( 1) C 1 s( 1.94%)p46.08( 89.34%)d 3.18( 6.16%) + f 1.32( 2.57%) + 0.0000 0.0030 0.1386 -0.0106 0.0082 + 0.0189 -0.6263 0.0224 0.0011 -0.6997 + -0.0965 0.0022 0.0276 0.0254 0.0116 + 0.0276 0.0075 0.0104 0.0174 0.0275 + 0.0738 -0.2322 0.0087 0.0011 0.0003 + 0.0245 0.0143 -0.0275 -0.0015 -0.0649 + 0.1411 + 79. (0.00114) RY ( 2) C 1 s( 57.52%)p 0.66( 38.07%)d 0.07( 4.08%) + f 0.01( 0.33%) + 0.0000 0.0082 0.7574 -0.0382 -0.0048 + 0.0136 0.4468 -0.2109 -0.0214 -0.2420 + -0.2633 0.0079 -0.0561 0.0693 -0.0735 + -0.1438 0.0140 -0.0148 0.0139 -0.0205 + -0.0950 0.0149 0.0655 0.0130 0.0073 + -0.0003 0.0125 0.0008 0.0213 0.0492 + 0.0154 + 80. (0.00068) RY ( 3) C 1 s( 0.79%)p99.99( 92.18%)d 6.83( 5.41%) + f 2.04( 1.62%) + 0.0000 0.0017 0.0884 -0.0017 -0.0097 + 0.0051 -0.0031 -0.0408 -0.0072 0.0622 + -0.0332 -0.0259 0.9541 -0.0643 -0.0043 + -0.0067 -0.1891 0.0072 -0.0383 0.1004 + 0.0718 0.0108 0.0232 0.0287 -0.0639 + 0.0097 -0.0374 -0.0598 -0.0777 0.0310 + -0.0047 + 81. (0.00011) RY ( 4) C 1 s( 5.08%)p 5.45( 27.69%)d12.49( 63.48%) + f 0.74( 3.74%) + 0.0000 -0.0011 0.2210 -0.0359 -0.0265 + -0.0175 -0.3328 -0.1591 0.0317 0.3380 + 0.0288 -0.0019 -0.1513 0.0399 -0.4673 + -0.1802 -0.2259 0.1598 -0.2599 0.0997 + 0.3866 -0.0239 0.2442 0.1426 0.0457 + -0.0731 -0.0441 -0.0418 0.0493 -0.0632 + -0.1410 + 82. (0.00008) RY ( 5) C 1 s( 6.93%)p 3.51( 24.28%)d 8.96( 62.02%) + f 0.98( 6.78%) + 83. (0.00006) RY ( 6) C 1 s( 0.22%)p28.12( 6.17%)d99.99( 81.65%) + f54.47( 11.96%) + 84. (0.00004) RY ( 7) C 1 s( 13.79%)p 2.00( 27.54%)d 3.37( 46.52%) + f 0.88( 12.15%) + 85. (0.00002) RY ( 8) C 1 s( 1.15%)p14.65( 16.79%)d43.70( 50.07%) + f27.92( 32.00%) + 86. (0.00001) RY ( 9) C 1 s( 1.87%)p38.80( 72.71%)d 9.90( 18.55%) + f 3.66( 6.87%) + 87. (0.00001) RY (10) C 1 s( 12.26%)p 1.03( 12.59%)d 4.10( 50.30%) + f 2.03( 24.85%) + 88. (0.00000) RY (11) C 1 s( 11.42%)p 1.15( 13.08%)d 5.29( 60.47%) + f 1.32( 15.02%) + 89. (0.00000) RY (12) C 1 s( 8.17%)p 0.27( 2.18%)d 9.03( 73.78%) + f 1.94( 15.87%) + 90. (0.00000) RY (13) C 1 s( 40.41%)p 0.56( 22.68%)d 0.77( 31.09%) + f 0.14( 5.83%) + 91. (0.00000) RY (14) C 1 s( 23.08%)p 0.72( 16.53%)d 1.72( 39.81%) + f 0.89( 20.58%) + 92. (0.00000) RY (15) C 1 s( 5.08%)p 1.45( 7.35%)d 8.03( 40.78%) + f 9.21( 46.78%) + 93. (0.00000) RY (16) C 1 s( 37.74%)p 0.22( 8.24%)d 0.90( 33.80%) + f 0.54( 20.22%) + 94. (0.00000) RY (17) C 1 s( 0.71%)p 0.74( 0.53%)d58.09( 41.14%) + f81.38( 57.63%) + 95. (0.00000) RY (18) C 1 s( 1.92%)p 3.65( 7.01%)d39.06( 74.89%) + f 8.44( 16.19%) + 96. (0.00000) RY (19) C 1 s( 19.22%)p 0.79( 15.12%)d 0.45( 8.65%) + f 2.97( 57.01%) + 97. (0.00000) RY (20) C 1 s( 3.42%)p 6.84( 23.41%)d 3.59( 12.29%) + f17.78( 60.88%) + 98. (0.00000) RY (21) C 1 s( 0.83%)p 0.11( 0.09%)d61.99( 51.23%) + f57.91( 47.85%) + 99. (0.00000) RY (22) C 1 s( 12.74%)p 1.86( 23.66%)d 2.89( 36.88%) + f 2.10( 26.72%) + 100. (0.00000) RY (23) C 1 s( 16.95%)p 0.93( 15.76%)d 2.36( 40.05%) + f 1.61( 27.25%) + 101. (0.00000) RY (24) C 1 s( 1.13%)p12.46( 14.11%)d12.67( 14.36%) + f62.15( 70.40%) + 102. (0.00000) RY (25) C 1 s( 1.63%)p 1.26( 2.05%)d 9.40( 15.30%) + f49.74( 81.01%) + 103. (0.00000) RY (26) C 1 s( 14.15%)p 1.51( 21.34%)d 2.60( 36.75%) + f 1.96( 27.75%) + 104. (0.00393) RY ( 1) C 2 s( 0.02%)p99.99( 88.84%)d99.99( 10.87%) + f12.66( 0.27%) + 0.0000 -0.0086 -0.0037 0.0113 -0.0004 + -0.0070 -0.3843 -0.0701 0.0042 -0.8553 + 0.0078 0.0067 -0.0631 0.0020 0.0409 + -0.1814 0.0207 0.0021 -0.0397 0.0457 + -0.0309 0.2628 0.0036 -0.0028 0.0054 + 0.0202 0.0240 -0.0209 -0.0054 -0.0114 + 0.0336 + 105. (0.00265) RY ( 2) C 2 s( 2.47%)p35.22( 86.84%)d 3.87( 9.53%) + f 0.47( 1.16%) + 0.0000 -0.0178 0.1512 -0.0364 0.0124 + -0.0010 0.7859 0.0096 0.0062 -0.3676 + 0.0162 0.0156 -0.3348 0.0537 0.1262 + -0.0697 0.0996 -0.0178 -0.0843 0.0270 + 0.1104 -0.1898 0.0825 0.0381 0.0337 + -0.0195 -0.0335 0.0102 -0.0245 0.0745 + -0.0521 + 106. (0.00172) RY ( 3) C 2 s( 5.85%)p13.62( 79.71%)d 2.35( 13.75%) + f 0.12( 0.69%) + 0.0000 0.0137 0.2380 -0.0398 -0.0094 + -0.0072 -0.3345 0.0779 0.0077 0.2156 + -0.1203 0.0224 -0.7799 0.0962 0.0064 + 0.0948 0.2125 -0.0779 -0.2079 0.1562 + 0.0043 0.0338 0.0913 -0.0115 0.0495 + 0.0064 0.0326 0.0005 -0.0536 -0.0110 + 0.0190 + 107. (0.00089) RY ( 4) C 2 s( 73.36%)p 0.10( 7.26%)d 0.25( 18.34%) + f 0.01( 1.05%) + 0.0000 0.0015 0.8540 0.0648 -0.0104 + -0.0200 -0.0541 0.0691 0.0200 0.0528 + -0.1475 -0.0090 0.1795 -0.0852 0.0873 + -0.3322 -0.1807 0.0922 0.0490 -0.0512 + 0.0144 -0.0468 -0.1028 -0.0793 -0.0500 + -0.0377 0.0675 -0.0126 0.0089 -0.0413 + -0.0070 + 108. (0.00038) RY ( 5) C 2 s( 3.71%)p 0.56( 2.08%)d22.92( 84.97%) + f 2.49( 9.24%) + 0.0000 -0.0050 -0.1250 0.1457 -0.0133 + -0.0021 -0.0616 -0.0363 -0.0017 0.0610 + 0.0564 0.0007 -0.0376 0.0856 -0.1619 + -0.4740 0.5706 -0.0042 0.0414 -0.4238 + 0.0507 -0.1584 -0.2300 -0.1063 -0.0623 + -0.0766 0.0368 -0.1316 -0.0869 -0.0154 + -0.2371 + 109. (0.00029) RY ( 6) C 2 s( 4.08%)p 2.04( 8.33%)d18.37( 75.00%) + f 3.08( 12.59%) + 0.0000 -0.0049 0.1883 0.0678 0.0273 + 0.0008 0.1768 -0.1199 0.0081 0.0314 + -0.1081 -0.0020 0.1225 0.0994 0.2200 + 0.3929 0.4016 -0.0376 0.0289 -0.2578 + -0.0471 0.5505 -0.0951 -0.0537 -0.1045 + 0.1236 0.0378 -0.1818 0.0052 -0.0730 + 0.2447 + 110. (0.00017) RY ( 7) C 2 s( 7.35%)p 3.45( 25.36%)d 7.44( 54.67%) + f 1.72( 12.63%) + 0.0000 -0.0159 -0.0283 0.2688 0.0149 + 0.0014 0.1646 -0.3912 0.0044 0.0876 + 0.1315 0.0011 -0.2124 -0.0574 -0.2657 + -0.0683 -0.3283 -0.1290 -0.0345 0.1054 + 0.0031 0.3686 -0.3115 -0.3189 -0.0053 + 0.0354 0.2201 0.0210 0.0903 0.1228 + -0.2299 + 111. (0.00008) RY ( 8) C 2 s( 2.62%)p 6.26( 16.40%)d21.50( 56.31%) + f 9.42( 24.67%) + 112. (0.00006) RY ( 9) C 2 s( 3.14%)p 1.00( 3.13%)d25.05( 78.56%) + f 4.84( 15.17%) + 113. (0.00006) RY (10) C 2 s( 3.68%)p 0.89( 3.27%)d13.54( 49.78%) + f11.76( 43.27%) + 114. (0.00004) RY (11) C 2 s( 35.05%)p 0.08( 2.74%)d 0.84( 29.53%) + f 0.93( 32.69%) + 115. (0.00002) RY (12) C 2 s( 0.53%)p46.49( 24.64%)d99.99( 58.26%) + f31.26( 16.57%) + 116. (0.00002) RY (13) C 2 s( 1.04%)p21.32( 22.27%)d67.94( 70.99%) + f 5.45( 5.69%) + 117. (0.00001) RY (14) C 2 s( 22.12%)p 0.44( 9.65%)d 2.06( 45.62%) + f 1.02( 22.61%) + 118. (0.00001) RY (15) C 2 s( 12.56%)p 4.57( 57.36%)d 1.37( 17.19%) + f 1.03( 12.89%) + 119. (0.00000) RY (16) C 2 s( 3.86%)p 5.36( 20.69%)d11.57( 44.66%) + f 7.97( 30.79%) + 120. (0.00000) RY (17) C 2 s( 6.81%)p 4.01( 27.35%)d 7.56( 51.52%) + f 2.10( 14.32%) + 121. (0.00000) RY (18) C 2 s( 11.58%)p 2.76( 31.94%)d 3.40( 39.40%) + f 1.47( 17.08%) + 122. (0.00000) RY (19) C 2 s( 7.05%)p 1.95( 13.74%)d 8.64( 60.93%) + f 2.59( 18.28%) + 123. (0.00000) RY (20) C 2 s( 1.13%)p 8.94( 10.12%)d39.52( 44.73%) + f38.90( 44.02%) + 124. (0.00000) RY (21) C 2 s( 22.20%)p 0.08( 1.82%)d 0.52( 11.51%) + f 2.90( 64.47%) + 125. (0.00000) RY (22) C 2 s( 0.70%)p 2.27( 1.58%)d12.15( 8.50%) + f99.99( 89.22%) + 126. (0.00000) RY (23) C 2 s( 8.87%)p 0.09( 0.84%)d 0.99( 8.81%) + f 9.19( 81.49%) + 127. (0.00000) RY (24) C 2 s( 30.26%)p 0.13( 3.97%)d 0.30( 9.15%) + f 1.87( 56.62%) + 128. (0.00000) RY (25) C 2 s( 5.53%)p 3.42( 18.92%)d 6.56( 36.33%) + f 7.09( 39.21%) + 129. (0.00000) RY (26) C 2 s( 24.56%)p 1.28( 31.48%)d 0.44( 10.85%) + f 1.35( 33.12%) + 130. (0.00218) RY ( 1) C 3 s( 0.30%)p99.99( 90.42%)d30.51( 9.00%) + f 0.97( 0.29%) + 0.0000 0.0071 0.0536 0.0049 -0.0010 + 0.0088 -0.9083 0.0175 0.0122 0.1200 + -0.0287 0.0080 -0.2491 -0.0370 -0.0134 + -0.2331 -0.0019 -0.0730 0.0279 -0.0001 + 0.0652 -0.1502 -0.0377 0.0340 0.0186 + 0.0189 0.0163 0.0087 0.0184 0.0370 + -0.0106 + 131. (0.00119) RY ( 2) C 3 s( 2.25%)p32.89( 73.96%)d10.33( 23.23%) + f 0.25( 0.55%) + 0.0000 0.0037 0.1491 -0.0148 0.0044 + 0.0049 -0.2001 0.0681 0.0053 0.0240 + 0.0257 -0.0137 0.8021 0.2238 -0.0587 + -0.1783 0.0389 0.3374 -0.1728 0.0199 + 0.0216 -0.0801 0.1527 -0.1460 -0.0538 + -0.0107 0.0188 0.0115 0.0025 -0.0054 + -0.0448 + 132. (0.00060) RY ( 3) C 3 s( 17.70%)p 3.70( 65.45%)d 0.91( 16.02%) + f 0.05( 0.84%) + 0.0000 -0.0030 0.4198 0.0270 0.0026 + 0.0020 0.1383 0.1141 0.0116 0.7763 + 0.0204 -0.0049 -0.0963 -0.0996 -0.1080 + -0.1201 0.1336 0.1072 0.1261 -0.0468 + -0.0368 0.2788 0.0846 0.0196 -0.0172 + -0.0027 0.0062 0.0254 0.0312 0.0335 + -0.0731 + 133. (0.00035) RY ( 4) C 3 s( 0.82%)p21.03( 17.15%)d96.35( 78.57%) + f 4.25( 3.46%) + 0.0000 -0.0034 -0.0098 0.0897 -0.0022 + -0.0151 -0.0097 0.1377 -0.0048 0.1834 + -0.0823 -0.0037 -0.0533 0.3300 -0.1679 + 0.0824 -0.3083 -0.3398 -0.7033 0.0944 + -0.0342 0.1718 -0.0763 0.0128 0.0602 + 0.0279 -0.0074 -0.1727 0.0094 -0.0156 + 0.0043 + 134. (0.00023) RY ( 5) C 3 s( 10.55%)p 1.47( 15.47%)d 6.37( 67.17%) + f 0.65( 6.81%) + 0.0000 0.0045 0.2961 -0.1330 -0.0100 + 0.0263 0.0914 -0.1417 -0.0058 -0.1116 + -0.1498 -0.0035 -0.2627 0.1468 0.1769 + -0.0520 0.5495 0.1215 -0.3637 0.3045 + -0.0545 -0.2430 0.1773 0.0501 -0.0812 + 0.0787 -0.0384 0.0333 0.1904 -0.0056 + 0.1284 + 135. (0.00017) RY ( 6) C 3 s( 6.57%)p 7.09( 46.65%)d 6.61( 43.46%) + f 0.50( 3.31%) + 0.0000 -0.0063 0.2560 -0.0027 -0.0136 + -0.0021 0.0116 -0.1033 -0.0126 0.1079 + -0.6570 -0.0033 0.0980 0.0512 0.3073 + 0.1144 -0.2797 -0.0807 0.1418 -0.1658 + -0.3349 -0.2616 -0.1081 -0.0491 -0.0026 + -0.0208 0.0326 -0.0062 -0.0893 -0.0873 + 0.1264 + 136. (0.00014) RY ( 7) C 3 s( 2.38%)p 5.48( 13.05%)d32.04( 76.28%) + f 3.48( 8.29%) + 0.0000 0.0107 0.1129 -0.1043 -0.0072 + 0.0078 0.0685 -0.0653 -0.0085 -0.1893 + 0.1864 -0.0133 -0.1235 0.1881 -0.3503 + -0.3325 -0.1322 -0.0489 0.0713 -0.2440 + -0.5483 -0.0723 0.3248 0.1837 -0.0550 + 0.1816 0.0440 -0.0231 -0.1490 0.1426 + 0.0437 + 137. (0.00011) RY ( 8) C 3 s( 12.95%)p 1.24( 16.07%)d 4.92( 63.73%) + f 0.56( 7.25%) + 0.0000 -0.0039 -0.2275 0.2784 -0.0139 + -0.0134 0.1148 0.1710 0.0039 0.0746 + -0.2812 0.0082 0.0164 -0.1818 -0.5636 + -0.0868 0.1979 0.0577 -0.0046 0.0940 + -0.1478 -0.4181 -0.2479 -0.0525 0.0910 + -0.0124 0.0492 0.0082 0.1773 0.0350 + -0.1702 + 138. (0.00005) RY ( 9) C 3 s( 4.13%)p 4.42( 18.26%)d10.06( 41.61%) + f 8.71( 35.99%) + 139. (0.00004) RY (10) C 3 s( 33.45%)p 1.22( 40.68%)d 0.62( 20.61%) + f 0.16( 5.25%) + 140. (0.00001) RY (11) C 3 s( 5.19%)p 4.73( 24.53%)d11.80( 61.23%) + f 1.74( 9.05%) + 141. (0.00001) RY (12) C 3 s( 8.67%)p 0.53( 4.59%)d 7.30( 63.35%) + f 2.70( 23.38%) + 142. (0.00001) RY (13) C 3 s( 8.16%)p 2.57( 20.96%)d 4.81( 39.23%) + f 3.88( 31.65%) + 143. (0.00001) RY (14) C 3 s( 30.13%)p 0.38( 11.55%)d 1.75( 52.67%) + f 0.19( 5.65%) + 144. (0.00000) RY (15) C 3 s( 41.52%)p 0.77( 32.12%)d 0.31( 12.70%) + f 0.33( 13.65%) + 145. (0.00000) RY (16) C 3 s( 3.48%)p 4.00( 13.89%)d 8.14( 28.30%) + f15.63( 54.34%) + 146. (0.00000) RY (17) C 3 s( 5.69%)p 5.96( 33.92%)d 3.56( 20.22%) + f 7.06( 40.17%) + 147. (0.00000) RY (18) C 3 s( 5.78%)p 3.05( 17.63%)d 6.27( 36.22%) + f 6.99( 40.37%) + 148. (0.00000) RY (19) C 3 s( 2.09%)p 6.09( 12.73%)d20.61( 43.03%) + f20.19( 42.16%) + 149. (0.00000) RY (20) C 3 s( 48.99%)p 0.04( 1.77%)d 0.29( 14.30%) + f 0.71( 34.94%) + 150. (0.00000) RY (21) C 3 s( 0.83%)p 1.64( 1.36%)d94.82( 78.75%) + f22.94( 19.06%) + 151. (0.00000) RY (22) C 3 s( 21.99%)p 0.58( 12.70%)d 1.01( 22.21%) + f 1.96( 43.10%) + 152. (0.00000) RY (23) C 3 s( 0.33%)p14.89( 4.86%)d99.99( 40.27%) + f99.99( 54.55%) + 153. (0.00000) RY (24) C 3 s( 2.97%)p 1.83( 5.44%)d10.00( 29.71%) + f20.84( 61.88%) + 154. (0.00000) RY (25) C 3 s( 5.47%)p 0.40( 2.21%)d 1.06( 5.81%) + f15.83( 86.52%) + 155. (0.00000) RY (26) C 3 s( 17.71%)p 0.17( 2.96%)d 0.67( 11.94%) + f 3.81( 67.39%) + 156. (0.00182) RY ( 1) C 4 s( 0.04%)p99.99( 87.09%)d99.99( 12.41%) + f13.03( 0.47%) + 0.0000 0.0077 0.0123 -0.0122 0.0011 + 0.0039 0.4594 -0.0458 0.0146 -0.7963 + 0.0213 -0.0070 0.1451 0.0428 -0.0918 + 0.0369 0.0088 -0.0656 -0.0476 0.0262 + -0.0517 -0.3224 -0.0104 -0.0141 -0.0091 + 0.0053 0.0307 0.0323 0.0000 0.0465 + 0.0209 + 157. (0.00108) RY ( 2) C 4 s( 0.88%)p87.19( 76.70%)d24.62( 21.66%) + f 0.87( 0.76%) + 0.0000 -0.0033 0.0929 0.0121 -0.0039 + -0.0011 -0.0050 0.0308 -0.0038 0.1328 + 0.0785 -0.0159 0.8222 0.2569 -0.0107 + 0.0167 -0.1116 -0.1153 -0.1638 0.3050 + -0.0636 0.1710 -0.1568 -0.1126 -0.0622 + -0.0189 -0.0119 0.0341 -0.0101 0.0167 + -0.0413 + 158. (0.00060) RY ( 3) C 4 s( 26.02%)p 2.66( 69.29%)d 0.16( 4.15%) + f 0.02( 0.54%) + 0.0000 0.0024 0.5094 -0.0268 0.0001 + -0.0092 -0.6942 0.2109 -0.0093 -0.4055 + -0.0094 -0.0041 -0.0198 -0.0377 -0.0603 + 0.1079 0.0407 -0.0687 0.0420 0.0019 + -0.1159 0.0342 -0.0587 -0.0008 -0.0148 + 0.0009 -0.0235 -0.0033 -0.0031 -0.0599 + -0.0325 + 159. (0.00038) RY ( 4) C 4 s( 0.69%)p26.80( 18.38%)d99.99( 77.87%) + f 4.45( 3.06%) + 0.0000 -0.0024 -0.0399 0.0721 -0.0077 + -0.0024 0.0583 -0.1744 -0.0106 -0.0193 + 0.0381 0.0043 0.1458 -0.3561 0.0599 + 0.0559 0.5566 -0.2893 0.5474 0.1510 + 0.0578 0.1500 -0.1730 0.0148 -0.0396 + -0.0238 0.0170 -0.0588 -0.1398 -0.0278 + -0.0660 + 160. (0.00024) RY ( 5) C 4 s( 12.41%)p 2.90( 35.93%)d 3.77( 46.74%) + f 0.40( 4.92%) + 0.0000 0.0024 0.3484 0.0489 0.0175 + 0.0166 0.2030 0.2419 -0.0048 0.0713 + -0.5023 -0.0008 -0.0071 0.0436 -0.3459 + -0.5062 0.0204 -0.0348 0.1526 0.0613 + 0.2245 0.0789 0.0442 -0.0662 -0.0348 + 0.0301 0.0011 -0.0366 -0.0601 0.0911 + 0.1838 + 161. (0.00015) RY ( 6) C 4 s( 6.24%)p 3.32( 20.68%)d10.33( 64.43%) + f 1.39( 8.66%) + 0.0000 -0.0127 0.0991 0.2289 0.0041 + 0.0128 0.1696 -0.2349 -0.0200 -0.0453 + -0.0311 -0.0084 -0.2777 0.2050 -0.1536 + 0.0904 -0.2784 -0.0121 0.1299 0.0966 + -0.3412 0.3504 -0.4800 0.1978 -0.1052 + 0.1004 -0.1909 0.0018 -0.0275 -0.1498 + 0.0763 + 162. (0.00009) RY ( 7) C 4 s( 10.20%)p 0.91( 9.29%)d 6.68( 68.13%) + f 1.21( 12.38%) + 163. (0.00008) RY ( 8) C 4 s( 0.34%)p 9.00( 3.02%)d99.99( 88.71%) + f23.70( 7.94%) + 164. (0.00006) RY ( 9) C 4 s( 6.42%)p 2.55( 16.38%)d10.60( 67.99%) + f 1.44( 9.21%) + 165. (0.00004) RY (10) C 4 s( 3.65%)p 7.51( 27.38%)d11.10( 40.47%) + f 7.82( 28.51%) + 166. (0.00002) RY (11) C 4 s( 8.39%)p 6.46( 54.24%)d 3.23( 27.14%) + f 1.22( 10.22%) + 167. (0.00001) RY (12) C 4 s( 38.33%)p 0.60( 23.07%)d 0.87( 33.24%) + f 0.14( 5.36%) + 168. (0.00001) RY (13) C 4 s( 4.44%)p 2.12( 9.42%)d15.32( 68.05%) + f 4.07( 18.08%) + 169. (0.00001) RY (14) C 4 s( 3.06%)p 3.97( 12.13%)d25.19( 77.08%) + f 2.53( 7.73%) + 170. (0.00000) RY (15) C 4 s( 59.89%)p 0.29( 17.59%)d 0.18( 10.82%) + f 0.20( 11.70%) + 171. (0.00000) RY (16) C 4 s( 8.45%)p 1.23( 10.38%)d 6.34( 53.56%) + f 3.27( 27.61%) + 172. (0.00000) RY (17) C 4 s( 1.46%)p 9.30( 13.61%)d16.43( 24.04%) + f41.63( 60.89%) + 173. (0.00000) RY (18) C 4 s( 2.64%)p11.12( 29.37%)d15.71( 41.47%) + f10.04( 26.52%) + 174. (0.00000) RY (19) C 4 s( 35.38%)p 0.03( 1.03%)d 0.14( 5.06%) + f 1.65( 58.53%) + 175. (0.00000) RY (20) C 4 s( 41.12%)p 0.05( 2.18%)d 0.82( 33.80%) + f 0.56( 22.89%) + 176. (0.00000) RY (21) C 4 s( 5.82%)p 1.55( 9.00%)d 1.76( 10.24%) + f12.87( 74.93%) + 177. (0.00000) RY (22) C 4 s( 3.36%)p 5.11( 17.20%)d 8.24( 27.72%) + f15.37( 51.72%) + 178. (0.00000) RY (23) C 4 s( 1.17%)p 1.56( 1.82%)d 8.38( 9.78%) + f74.68( 87.23%) + 179. (0.00000) RY (24) C 4 s( 5.27%)p 0.22( 1.18%)d 2.52( 13.25%) + f15.25( 80.30%) + 180. (0.00000) RY (25) C 4 s( 10.84%)p 0.14( 1.54%)d 3.40( 36.83%) + f 4.68( 50.79%) + 181. (0.00000) RY (26) C 4 s( 3.56%)p 9.12( 32.45%)d 9.84( 35.01%) + f 8.15( 28.98%) + 182. (0.00437) RY ( 1) C 5 s( 2.42%)p35.44( 85.81%)d 4.77( 11.55%) + f 0.09( 0.22%) + 0.0000 -0.0015 0.1516 0.0350 0.0016 + -0.0170 0.5620 -0.0660 -0.0016 0.7330 + -0.0044 -0.0001 0.0184 -0.0040 0.0445 + 0.3302 -0.0061 0.0137 -0.0027 0.0026 + -0.0099 -0.0630 -0.0042 -0.0131 -0.0031 + -0.0151 -0.0368 -0.0007 0.0011 0.0119 + 0.0209 + 183. (0.00233) RY ( 2) C 5 s( 10.00%)p 8.13( 81.29%)d 0.81( 8.07%) + f 0.06( 0.64%) + 0.0000 -0.0103 0.3154 0.0190 0.0067 + 0.0058 -0.6867 -0.1021 0.0080 0.4383 + -0.0098 -0.0044 0.3669 0.0630 0.0163 + 0.0469 0.0142 -0.0559 0.0231 -0.0588 + -0.0990 0.2318 0.0753 0.0413 -0.0216 + 0.0017 -0.0137 -0.0019 -0.0008 0.0564 + 0.0503 + 184. (0.00163) RY ( 3) C 5 s( 0.75%)p99.99( 91.05%)d10.10( 7.56%) + f 0.85( 0.64%) + 0.0000 -0.0063 -0.0422 0.0752 0.0033 + -0.0007 -0.2996 0.0236 0.0055 0.2677 + -0.0320 0.0067 -0.8524 -0.1448 0.0035 + -0.0080 0.0092 0.1990 -0.0440 0.0953 + 0.0063 0.1486 -0.0507 -0.0125 0.0645 + 0.0112 -0.0077 -0.0112 -0.0125 0.0046 + 0.0413 + 185. (0.00064) RY ( 4) C 5 s( 59.73%)p 0.33( 19.77%)d 0.33( 19.64%) + f 0.01( 0.85%) + 0.0000 0.0065 0.7687 -0.0779 -0.0193 + 0.0120 0.2378 -0.1283 -0.0145 -0.2277 + 0.2192 -0.0031 -0.1513 -0.0386 -0.1719 + -0.1661 -0.0771 0.0095 0.0765 -0.0600 + 0.0652 0.3457 0.0079 -0.0030 0.0084 + 0.0849 -0.0061 0.0165 -0.0005 0.0282 + 0.0117 + 186. (0.00048) RY ( 5) C 5 s( 0.39%)p 4.64( 1.82%)d99.99( 94.83%) + f 7.53( 2.96%) + 0.0000 -0.0012 0.0082 0.0617 -0.0070 + 0.0008 0.0649 -0.0044 -0.0027 -0.0060 + -0.0129 0.0134 0.0489 0.1058 -0.1095 + -0.0450 0.6313 -0.1864 -0.5625 0.3381 + 0.0847 0.2161 -0.1260 -0.0240 0.0273 + 0.0489 0.0077 -0.1170 -0.0369 -0.0076 + 0.1060 + 187. (0.00034) RY ( 6) C 5 s( 9.74%)p 0.80( 7.77%)d 7.09( 68.99%) + f 1.39( 13.51%) + 0.0000 0.0058 0.2401 -0.1988 0.0126 + 0.0024 -0.0883 -0.1067 -0.0039 -0.0069 + 0.1038 -0.0018 -0.1794 -0.1244 0.0115 + -0.0045 0.3246 -0.3235 0.0781 0.1045 + -0.3560 -0.5305 0.2074 0.1072 -0.0098 + -0.1160 0.0293 -0.0125 0.1230 0.0065 + -0.3246 + 188. (0.00032) RY ( 7) C 5 s( 2.09%)p12.41( 25.88%)d32.91( 68.65%) + f 1.62( 3.39%) + 0.0000 0.0055 -0.0584 0.1320 0.0034 + 0.0044 -0.0128 -0.3880 -0.0049 -0.3084 + 0.0723 -0.0008 -0.0689 -0.0545 0.4061 + 0.6282 0.0856 -0.0893 0.0366 -0.0550 + -0.1537 0.2877 0.0268 0.0138 -0.0297 + -0.0495 -0.1630 -0.0043 0.0506 -0.0356 + 0.0100 + 189. (0.00022) RY ( 8) C 5 s( 1.69%)p 5.95( 10.06%)d41.89( 70.79%) + f10.33( 17.46%) + 0.0000 -0.0026 0.1292 0.0004 0.0145 + 0.0064 -0.0397 -0.1412 -0.0050 -0.0614 + 0.1533 0.0094 0.0772 0.2137 0.0830 + 0.0490 -0.2457 0.5298 -0.4288 0.1815 + -0.2947 -0.1864 -0.1301 -0.0474 0.1099 + -0.0459 0.0232 -0.0536 -0.2630 -0.0521 + -0.2917 + 190. (0.00015) RY ( 9) C 5 s( 11.81%)p 1.23( 14.51%)d 5.46( 64.43%) + f 0.78( 9.25%) + 0.0000 -0.0077 0.1618 0.3030 0.0044 + 0.0082 -0.0079 -0.0025 0.0010 -0.0293 + -0.3377 0.0057 -0.0730 -0.1573 0.1323 + -0.0554 -0.3281 -0.5080 -0.3266 -0.1592 + -0.1238 -0.1232 -0.2489 -0.1829 0.0160 + 0.0909 0.1240 0.1767 -0.1860 0.0530 + 0.0039 + 191. (0.00013) RY (10) C 5 s( 14.24%)p 0.68( 9.69%)d 4.52( 64.39%) + f 0.82( 11.68%) + 0.0000 -0.0118 0.1138 0.3595 0.0083 + 0.0110 0.0120 -0.1986 0.0010 -0.0336 + -0.2185 -0.0062 0.0680 0.0603 0.1020 + -0.1194 0.2688 0.2351 0.4608 0.2036 + -0.1104 -0.1451 -0.3637 -0.2692 0.0480 + 0.1944 0.2038 -0.0772 0.1315 0.0961 + 0.0518 + 192. (0.00007) RY (11) C 5 s( 15.08%)p 4.00( 60.28%)d 1.24( 18.66%) + f 0.40( 5.98%) + 193. (0.00005) RY (12) C 5 s( 4.35%)p 5.41( 23.54%)d 6.63( 28.87%) + f 9.93( 43.24%) + 194. (0.00004) RY (13) C 5 s( 0.29%)p16.32( 4.79%)d84.33( 24.75%) + f99.99( 70.17%) + 195. (0.00003) RY (14) C 5 s( 4.65%)p 6.97( 32.35%)d10.28( 47.75%) + f 3.28( 15.25%) + 196. (0.00001) RY (15) C 5 s( 42.71%)p 0.23( 9.75%)d 0.92( 39.36%) + f 0.19( 8.18%) + 197. (0.00001) RY (16) C 5 s( 1.94%)p 8.10( 15.74%)d30.80( 59.85%) + f11.56( 22.46%) + 198. (0.00001) RY (17) C 5 s( 6.71%)p 2.84( 19.06%)d 8.25( 55.35%) + f 2.81( 18.87%) + 199. (0.00000) RY (18) C 5 s( 11.49%)p 0.26( 3.02%)d 5.16( 59.33%) + f 2.28( 26.17%) + 200. (0.00000) RY (19) C 5 s( 0.28%)p42.46( 11.76%)d99.99( 30.90%) + f99.99( 57.06%) + 201. (0.00000) RY (20) C 5 s( 5.52%)p 2.69( 14.84%)d 9.90( 54.63%) + f 4.53( 25.01%) + 202. (0.00000) RY (21) C 5 s( 0.18%)p 2.43( 0.43%)d 3.94( 0.70%) + f99.99( 98.70%) + 203. (0.00000) RY (22) C 5 s( 16.19%)p 0.40( 6.50%)d 1.54( 24.96%) + f 3.23( 52.34%) + 204. (0.00000) RY (23) C 5 s( 3.40%)p 2.32( 7.88%)d 5.14( 17.48%) + f20.93( 71.23%) + 205. (0.00000) RY (24) C 5 s( 0.82%)p 0.87( 0.71%)d16.44( 13.43%) + f99.99( 85.04%) + 206. (0.00000) RY (25) C 5 s( 38.44%)p 0.66( 25.36%)d 0.23( 8.94%) + f 0.71( 27.26%) + 207. (0.00000) RY (26) C 5 s( 35.25%)p 0.47( 16.64%)d 1.02( 35.86%) + f 0.35( 12.25%) + 208. (0.00472) RY ( 1) C 6 s( 1.34%)p67.02( 89.65%)d 6.42( 8.58%) + f 0.32( 0.43%) + 0.0000 0.0061 0.1041 -0.0500 0.0013 + 0.0023 0.7416 0.0145 0.0272 -0.5873 + -0.0090 0.0012 -0.0243 0.0023 0.0996 + 0.2086 0.0091 0.0064 0.0035 -0.0085 + -0.0518 0.1631 -0.0489 -0.0220 0.0030 + -0.0262 0.0206 0.0023 0.0019 0.0252 + 0.0502 + 209. (0.00239) RY ( 2) C 6 s( 2.21%)p41.03( 90.63%)d 2.15( 4.74%) + f 1.10( 2.42%) + 0.0000 0.0082 0.1478 -0.0127 -0.0024 + -0.0254 -0.6309 0.0397 0.0033 -0.7106 + 0.0285 0.0001 -0.0143 0.0085 -0.0148 + 0.1964 -0.0036 0.0132 -0.0122 -0.0047 + 0.0103 0.0419 0.0738 0.0306 0.0020 + -0.0025 0.0224 -0.0070 0.0041 -0.0329 + -0.1501 + 210. (0.00132) RY ( 3) C 6 s( 0.24%)p99.99( 90.10%)d34.38( 8.27%) + f 5.78( 1.39%) + 0.0000 0.0001 0.0487 -0.0061 -0.0001 + -0.0006 0.0077 0.0093 -0.0003 -0.0125 + -0.0045 0.0036 0.9282 0.1976 0.0217 + -0.0113 -0.0193 0.1448 -0.2439 0.0255 + -0.0094 0.0124 -0.0188 -0.0008 -0.0445 + 0.0034 0.0006 0.0562 0.0929 0.0071 + 0.0067 + 211. (0.00085) RY ( 4) C 6 s( 75.70%)p 0.11( 7.99%)d 0.19( 14.35%) + f 0.03( 1.96%) + 0.0000 0.0008 0.8625 -0.1149 -0.0024 + -0.0053 -0.0492 0.1499 0.0006 0.2292 + -0.0015 -0.0005 -0.0451 -0.0191 0.2997 + 0.0380 -0.0284 0.0181 0.0246 0.0171 + 0.0683 0.2082 0.0461 0.0079 -0.0032 + -0.0310 -0.0123 0.0041 -0.0105 -0.0208 + 0.1339 + 212. (0.00034) RY ( 5) C 6 s( 0.45%)p33.21( 15.02%)d99.99( 83.50%) + f 2.25( 1.02%) + 0.0000 -0.0053 0.0448 0.0469 0.0171 + -0.0099 -0.0157 0.3775 -0.0025 -0.0107 + -0.0310 -0.0004 0.0169 0.0777 -0.0728 + -0.0916 0.5739 -0.4563 -0.1678 -0.3960 + -0.2850 -0.0172 -0.1081 -0.0746 -0.0105 + -0.0076 -0.0366 0.0909 0.0024 -0.0136 + 0.0151 + 213. (0.00033) RY ( 6) C 6 s( 0.69%)p64.05( 44.40%)d78.07( 54.13%) + f 1.12( 0.78%) + 0.0000 -0.0082 -0.0001 0.0755 0.0341 + -0.0114 0.0064 0.6617 -0.0005 -0.0559 + 0.0152 -0.0001 -0.0112 -0.0506 -0.2134 + -0.2455 -0.3445 0.2357 0.1403 0.2301 + -0.4069 0.0222 -0.1403 -0.0538 -0.0023 + -0.0171 -0.0586 -0.0604 0.0016 -0.0140 + 0.0137 + 214. (0.00022) RY ( 7) C 6 s( 1.33%)p13.46( 17.90%)d59.38( 78.97%) + f 1.36( 1.80%) + 0.0000 0.0006 0.0293 0.1062 -0.0340 + 0.0362 0.0590 0.2797 0.0135 -0.0530 + 0.3047 0.0000 0.0091 0.0060 -0.3592 + -0.1920 0.0425 -0.0491 -0.0156 -0.0239 + 0.7509 0.2023 -0.1024 -0.0598 -0.0033 + 0.0104 0.0361 0.0154 -0.0147 0.1182 + -0.0468 + 215. (0.00014) RY ( 8) C 6 s( 0.24%)p37.16( 8.77%)d99.99( 87.68%) + f14.01( 3.31%) + 0.0000 0.0004 0.0336 0.0345 -0.0063 + 0.0021 0.0067 -0.0109 0.0010 0.0025 + -0.0353 0.0158 -0.2896 0.0468 -0.0496 + -0.0507 -0.1014 0.4361 -0.7820 -0.2368 + -0.0183 -0.0169 -0.0526 -0.0199 0.0984 + 0.0239 -0.0277 0.1407 0.0427 0.0165 + 0.0130 + 216. (0.00010) RY ( 9) C 6 s( 13.60%)p 2.74( 37.20%)d 3.14( 42.69%) + f 0.48( 6.51%) + 0.0000 0.0148 0.3032 0.2005 -0.0603 + 0.0145 0.0738 -0.2135 0.0177 -0.0459 + -0.5614 -0.0002 0.0288 -0.0489 -0.5885 + -0.1223 0.0088 -0.0440 0.0434 0.0160 + -0.0402 -0.0429 0.2220 0.0936 -0.0163 + 0.1390 -0.0954 -0.0086 -0.0162 0.1867 + -0.0347 + 217. (0.00005) RY (10) C 6 s( 6.36%)p 1.61( 10.24%)d 8.68( 55.23%) + f 4.43( 28.17%) + 218. (0.00003) RY (11) C 6 s( 2.29%)p 1.98( 4.55%)d25.61( 58.67%) + f15.06( 34.50%) + 219. (0.00003) RY (12) C 6 s( 2.25%)p 4.84( 10.88%)d 6.28( 14.13%) + f32.36( 72.74%) + 220. (0.00001) RY (13) C 6 s( 0.47%)p55.62( 26.12%)d80.58( 37.84%) + f75.73( 35.57%) + 221. (0.00001) RY (14) C 6 s( 20.00%)p 1.07( 21.47%)d 1.05( 21.08%) + f 1.87( 37.44%) + 222. (0.00001) RY (15) C 6 s( 9.41%)p 1.49( 14.05%)d 7.60( 71.54%) + f 0.53( 5.00%) + 223. (0.00000) RY (16) C 6 s( 15.22%)p 0.36( 5.42%)d 4.37( 66.57%) + f 0.84( 12.79%) + 224. (0.00000) RY (17) C 6 s( 36.80%)p 0.20( 7.39%)d 1.46( 53.83%) + f 0.05( 1.99%) + 225. (0.00000) RY (18) C 6 s( 0.65%)p 4.58( 2.99%)d32.13( 20.97%) + f99.99( 75.39%) + 226. (0.00000) RY (19) C 6 s( 54.76%)p 0.03( 1.66%)d 0.06( 3.14%) + f 0.74( 40.44%) + 227. (0.00000) RY (20) C 6 s( 9.04%)p 0.93( 8.45%)d 8.46( 76.49%) + f 0.67( 6.02%) + 228. (0.00000) RY (21) C 6 s( 0.68%)p 1.58( 1.07%)d34.88( 23.64%) + f99.99( 74.61%) + 229. (0.00000) RY (22) C 6 s( 0.17%)p10.71( 1.83%)d99.99( 35.39%) + f99.99( 62.61%) + 230. (0.00000) RY (23) C 6 s( 8.35%)p 1.91( 15.96%)d 0.60( 5.00%) + f 8.47( 70.70%) + 231. (0.00000) RY (24) C 6 s( 6.98%)p 7.20( 50.26%)d 2.47( 17.24%) + f 3.66( 25.52%) + 232. (0.00000) RY (25) C 6 s( 29.24%)p 0.02( 0.64%)d 0.21( 6.14%) + f 2.19( 63.98%) + 233. (0.00000) RY (26) C 6 s( 1.70%)p 9.32( 15.82%)d29.32( 49.77%) + f19.27( 32.71%) + 234. (0.00510) RY ( 1) C 7 s( 2.60%)p35.47( 92.31%)d 1.92( 5.01%) + f 0.03( 0.08%) + 0.0000 0.0044 0.1230 -0.1036 0.0123 + 0.0204 -0.9568 -0.0798 -0.0081 -0.0177 + 0.0219 -0.0003 -0.0075 -0.0022 -0.0392 + -0.0456 -0.0057 0.0017 -0.0057 0.0050 + -0.0432 0.2018 0.0598 0.0126 -0.0001 + 0.0152 -0.0065 -0.0003 -0.0001 -0.0225 + -0.0043 + 235. (0.00463) RY ( 2) C 7 s( 0.01%)p99.99( 89.83%)d99.99( 9.57%) + f56.51( 0.58%) + 0.0000 0.0007 0.0079 0.0055 0.0032 + 0.0083 -0.0254 -0.0038 0.0381 0.9454 + -0.0219 0.0016 0.0432 0.0003 0.2955 + -0.0575 0.0172 0.0019 -0.0006 0.0019 + 0.0648 0.0240 0.0051 0.0033 0.0009 + 0.0054 0.0137 0.0045 -0.0007 0.0210 + 0.0719 + 236. (0.00270) RY ( 3) C 7 s( 0.00%)p 1.00( 44.25%)d 1.24( 55.07%) + f 0.02( 0.68%) + 0.0000 0.0001 0.0013 -0.0010 -0.0003 + 0.0002 0.0071 0.0003 0.0002 0.0329 + -0.0029 0.0046 -0.6643 -0.0014 0.0347 + 0.0007 -0.7394 0.0280 0.0337 -0.0294 + 0.0011 -0.0010 0.0009 -0.0028 0.0656 + -0.0008 -0.0023 -0.0496 0.0070 0.0018 + 0.0040 + 237. (0.00061) RY ( 4) C 7 s( 73.85%)p 0.07( 5.37%)d 0.26( 18.91%) + f 0.03( 1.88%) + 0.0000 0.0176 0.6412 -0.5715 -0.0194 + 0.0153 0.1592 0.1630 -0.0002 -0.0124 + -0.0216 -0.0009 -0.0002 -0.0306 0.0944 + -0.0453 0.0045 -0.0038 -0.1248 -0.0839 + -0.3298 0.0063 0.1938 -0.0951 -0.0012 + 0.0959 -0.0118 0.0085 -0.0164 -0.0659 + 0.0689 + 238. (0.00053) RY ( 5) C 7 s( 0.20%)p67.58( 13.36%)d99.99( 78.37%) + f40.80( 8.07%) + 0.0000 0.0014 0.0421 -0.0123 0.0073 + 0.0034 0.0590 0.1131 -0.0140 0.2873 + 0.1846 0.0019 -0.0044 0.0232 -0.8066 + -0.0298 -0.0172 0.0132 0.2382 0.1771 + -0.1958 0.0646 0.0329 0.0019 0.0135 + 0.0545 0.0985 -0.0081 0.0260 -0.1114 + -0.2338 + 239. (0.00052) RY ( 6) C 7 s( 1.60%)p 1.07( 1.71%)d59.34( 95.13%) + f 0.97( 1.55%) + 0.0000 0.0027 0.0938 -0.0850 -0.0020 + 0.0017 0.0055 0.0104 0.0037 -0.0927 + -0.0570 0.0085 -0.0699 0.0135 0.2627 + 0.0014 0.0862 0.0456 0.7416 0.5594 + 0.0489 -0.0270 0.0774 0.0291 0.0065 + 0.0121 -0.0375 0.0109 0.0742 0.0202 + 0.0888 + 240. (0.00027) RY ( 7) C 7 s( 0.10%)p99.99( 63.74%)d99.99( 24.10%) + f99.99( 12.06%) + 0.0000 0.0043 0.0113 0.0272 -0.0111 + 0.0059 0.0262 0.1564 -0.0029 -0.0321 + 0.0672 -0.0118 0.4066 0.6643 0.1147 + 0.1807 -0.3468 -0.1129 0.0379 0.0060 + 0.0536 0.2324 0.0568 -0.0236 -0.0051 + 0.0929 -0.0516 -0.2853 0.0633 -0.1137 + -0.1045 + 241. (0.00026) RY ( 8) C 7 s( 0.55%)p42.63( 23.48%)d95.36( 52.53%) + f42.56( 23.44%) + 0.0000 0.0058 -0.0004 0.0736 -0.0077 + 0.0075 0.0364 0.2257 -0.0087 0.0050 + 0.2549 0.0048 -0.1812 -0.2907 0.1937 + 0.5506 0.1609 0.0270 -0.0385 0.0076 + 0.0812 0.3757 0.0860 -0.0362 -0.0152 + 0.1093 -0.1471 0.0980 -0.0264 -0.2212 + -0.3759 + 242. (0.00024) RY ( 9) C 7 s( 3.26%)p 6.82( 22.20%)d16.48( 53.68%) + f 6.41( 20.87%) + 0.0000 -0.0094 0.1311 -0.1176 0.0384 + -0.0181 -0.0726 -0.4188 -0.0032 0.0599 + 0.1653 -0.0014 0.0542 0.0844 0.0489 + 0.4678 -0.0412 -0.0313 0.0388 -0.0110 + -0.1542 -0.5155 -0.1321 0.0649 -0.0014 + -0.3058 -0.0022 -0.0506 0.0236 0.0974 + -0.3203 + 243. (0.00008) RY (10) C 7 s( 19.03%)p 0.23( 4.43%)d 3.27( 62.26%) + f 0.75( 14.28%) + 244. (0.00003) RY (11) C 7 s( 0.76%)p83.99( 63.44%)d 8.57( 6.47%) + f38.82( 29.33%) + 245. (0.00001) RY (12) C 7 s( 26.31%)p 0.15( 4.01%)d 2.40( 63.28%) + f 0.24( 6.40%) + 246. (0.00001) RY (13) C 7 s( 16.72%)p 1.54( 25.78%)d 2.21( 36.88%) + f 1.23( 20.61%) + 247. (0.00001) RY (14) C 7 s( 0.78%)p21.71( 16.86%)d93.78( 72.83%) + f12.27( 9.53%) + 248. (0.00000) RY (15) C 7 s( 31.22%)p 0.90( 28.06%)d 0.87( 27.13%) + f 0.44( 13.59%) + 249. (0.00000) RY (16) C 7 s( 12.66%)p 0.73( 9.23%)d 2.38( 30.14%) + f 3.79( 47.97%) + 250. (0.00000) RY (17) C 7 s( 12.48%)p 0.51( 6.33%)d 3.18( 39.70%) + f 3.32( 41.49%) + 251. (0.00000) RY (18) C 7 s( 0.10%)p99.99( 29.69%)d96.49( 9.66%) + f99.99( 60.55%) + 252. (0.00000) RY (19) C 7 s( 2.37%)p 2.86( 6.76%)d 4.08( 9.66%) + f34.32( 81.22%) + 253. (0.00000) RY (20) C 7 s( 17.51%)p 0.17( 3.01%)d 4.12( 72.23%) + f 0.41( 7.25%) + 254. (0.00000) RY (21) C 7 s( 45.52%)p 0.22( 9.93%)d 0.56( 25.54%) + f 0.42( 19.01%) + 255. (0.00000) RY (22) C 7 s( 28.45%)p 0.58( 16.60%)d 1.17( 33.30%) + f 0.76( 21.65%) + 256. (0.00000) RY (23) C 7 s( 0.09%)p99.99( 13.36%)d99.99( 10.84%) + f99.99( 75.71%) + 257. (0.00000) RY (24) C 7 s( 2.85%)p 0.91( 2.61%)d15.46( 44.13%) + f17.66( 50.41%) + 258. (0.00000) RY (25) C 7 s( 1.17%)p 2.37( 2.78%)d23.25( 27.23%) + f58.78( 68.83%) + 259. (0.00000) RY (26) C 7 s( 0.02%)p92.80( 1.44%)d99.99( 35.82%) + f99.99( 62.72%) + 260. (0.00332) RY ( 1)Br 8 s( 0.00%)p 1.00( 31.78%)d 2.05( 65.19%) + f 0.10( 3.03%) + 0.0000 0.0000 0.0000 0.0000 0.0001 + -0.0001 0.0000 0.0000 0.0001 0.0008 + -0.0008 0.0000 0.0000 -0.0001 0.0217 + -0.0040 0.0000 0.0000 0.0026 -0.5554 + 0.0937 0.0000 -0.0312 -0.0029 0.0007 + 0.0000 0.7985 0.0618 -0.0227 0.0000 + -0.0939 -0.0110 0.0020 0.0000 -0.0051 + 0.0006 0.0003 0.0000 -0.0025 -0.0007 + -0.0003 0.1151 0.0006 -0.0031 -0.1270 + 0.0299 0.0018 0.0059 + 261. (0.00119) RY ( 2)Br 8 s( 0.00%)p 1.00( 41.54%)d 1.29( 53.73%) + f 0.11( 4.73%) + 0.0000 0.0000 0.0000 0.0000 0.0005 + 0.0005 0.0000 0.0000 0.0003 0.0728 + -0.0048 0.0000 0.0000 0.0004 0.6374 + -0.0565 0.0000 0.0000 0.0000 0.0250 + -0.0022 0.0000 -0.7107 0.0627 0.0313 + 0.0000 -0.0282 0.0026 0.0013 0.0000 + 0.0051 0.0001 -0.0002 0.0000 -0.1616 + -0.0160 0.0073 0.0000 -0.0051 -0.0047 + 0.0001 -0.0054 -0.0046 -0.0559 0.0063 + -0.0022 0.0707 0.1977 + 262. (0.00022) RY ( 3)Br 8 s( 35.69%)p 0.31( 11.10%)d 1.33( 47.38%) + f 0.16( 5.83%) + 0.0000 0.0000 0.0000 -0.0001 0.5973 + 0.0127 0.0000 0.0000 0.0080 0.2298 + -0.2389 0.0000 0.0000 -0.0013 -0.0294 + 0.0139 0.0000 0.0000 0.0000 0.0000 + 0.0004 0.0000 -0.0644 -0.0595 -0.0121 + 0.0000 -0.0053 -0.0029 -0.0005 0.0000 + -0.0548 -0.0246 -0.0015 0.0000 0.2508 + -0.2184 0.0393 0.0000 0.5658 0.1731 + -0.0091 0.0009 -0.1227 0.0177 0.0050 + 0.0187 -0.1931 0.0726 + 263. (0.00017) RY ( 4)Br 8 s( 6.69%)p 9.69( 64.90%)d 4.19( 28.02%) + f 0.06( 0.38%) + 0.0000 0.0000 0.0000 -0.0138 0.2581 + 0.0111 0.0000 0.0000 0.0704 -0.7890 + -0.0675 0.0000 0.0000 -0.0073 0.1286 + 0.0179 0.0000 0.0000 -0.0001 0.0048 + -0.0001 0.0000 -0.0643 0.0503 -0.0045 + 0.0000 -0.0028 0.0015 0.0006 0.0000 + -0.0286 -0.0179 -0.0015 0.0000 0.4617 + 0.0254 0.0679 0.0000 -0.2157 0.0735 + -0.0448 -0.0005 0.0335 0.0021 0.0035 + 0.0062 -0.0464 0.0228 + 264. (0.00012) RY ( 5)Br 8 s( 0.01%)p 1.00( 0.38%)d99.99( 95.01%) + f12.15( 4.60%) + 0.0000 0.0000 0.0000 -0.0004 0.0087 + 0.0033 0.0000 0.0000 0.0021 -0.0237 + 0.0014 0.0000 0.0000 -0.0003 0.0000 + 0.0077 0.0000 0.0000 -0.0008 -0.0522 + 0.0208 0.0000 -0.0118 0.0004 0.0033 + 0.0000 0.0645 0.0130 -0.0003 0.0000 + 0.8374 0.4815 0.0677 0.0000 0.0484 + -0.0221 0.0066 0.0000 0.0589 0.0404 + 0.0052 0.0027 -0.0136 0.0013 -0.0513 + -0.2073 -0.0129 0.0057 + 265. (0.00004) RY ( 6)Br 8 s( 0.02%)p99.99( 20.96%)d99.99( 73.34%) + f99.99( 5.68%) + 266. (0.00002) RY ( 7)Br 8 s( 32.07%)p 0.14( 4.48%)d 1.91( 61.33%) + f 0.07( 2.12%) + 267. (0.00001) RY ( 8)Br 8 s( 0.36%)p96.34( 34.37%)d99.99( 58.04%) + f20.29( 7.24%) + 268. (0.00001) RY ( 9)Br 8 s( 0.07%)p99.99( 26.57%)d99.99( 63.58%) + f99.99( 9.79%) + 269. (0.00001) RY (10)Br 8 s( 4.40%)p 2.42( 10.65%)d18.80( 82.73%) + f 0.51( 2.22%) + 270. (0.00000) RY (11)Br 8 s( 24.39%)p 1.35( 32.86%)d 0.99( 24.10%) + f 0.76( 18.65%) + 271. (0.00000) RY (12)Br 8 s( 1.13%)p50.46( 56.77%)d13.47( 15.16%) + f23.95( 26.95%) + 272. (0.00000) RY (13)Br 8 s( 4.66%)p 7.48( 34.84%)d 6.04( 28.17%) + f 6.94( 32.33%) + 273. (0.00000) RY (14)Br 8 s( 6.06%)p 3.20( 19.37%)d 8.31( 50.35%) + f 4.00( 24.22%) + 274. (0.00000) RY (15)Br 8 s( 0.51%)p42.10( 21.55%)d47.36( 24.24%) + f99.99( 53.70%) + 275. (0.00000) RY (16)Br 8 s( 15.42%)p 0.53( 8.17%)d 3.28( 50.66%) + f 1.67( 25.75%) + 276. (0.00000) RY (17)Br 8 s( 0.01%)p 1.00( 0.34%)d99.99( 39.79%) + f99.99( 59.86%) + 277. (0.00000) RY (18)Br 8 s( 46.63%)p 0.14( 6.52%)d 0.85( 39.77%) + f 0.15( 7.09%) + 278. (0.00000) RY (19)Br 8 s( 5.09%)p 1.13( 5.73%)d10.83( 55.14%) + f 6.68( 34.03%) + 279. (0.00000) RY (20)Br 8 s( 0.76%)p66.29( 50.25%)d36.03( 27.31%) + f28.60( 21.68%) + 280. (0.00000) RY (21)Br 8 s( 0.00%)p 1.00( 23.18%)d 2.61( 60.55%) + f 0.70( 16.27%) + 281. (0.00000) RY (22)Br 8 s( 0.08%)p99.99( 31.98%)d99.99( 61.66%) + f81.43( 6.28%) + 282. (0.00000) RY (23)Br 8 s( 0.29%)p 5.12( 1.48%)d99.99( 71.60%) + f92.36( 26.63%) + 283. (0.00000) RY (24)Br 8 s( 0.00%)p 1.00( 0.30%)d99.99( 90.21%) + f31.77( 9.49%) + 284. (0.00000) RY (25)Br 8 s( 6.58%)p 2.20( 14.47%)d 8.38( 55.18%) + f 3.61( 23.76%) + 285. (0.00000) RY (26)Br 8 s( 0.72%)p 1.14( 0.83%)d99.99( 89.02%) + f13.06( 9.43%) + 286. (0.00000) RY (27)Br 8 s( 2.13%)p 7.32( 15.59%)d15.45( 32.92%) + f23.16( 49.36%) + 287. (0.00000) RY (28)Br 8 s( 0.00%)p 1.00( 2.40%)d 4.97( 11.90%) + f35.77( 85.71%) + 288. (0.00000) RY (29)Br 8 s( 6.14%)p 1.60( 9.81%)d 4.77( 29.31%) + f 8.91( 54.74%) + 289. (0.00000) RY (30)Br 8 s( 0.02%)p99.99( 17.21%)d99.99( 14.36%) + f99.99( 68.42%) + 290. (0.00459) RY ( 1) C 9 s( 1.00%)p90.71( 90.68%)d 8.15( 8.15%) + f 0.17( 0.17%) + 0.0000 0.0048 0.0875 -0.0481 0.0004 + -0.0062 0.8279 -0.0095 -0.0278 0.4686 + 0.0159 -0.0013 0.0233 0.0007 -0.0519 + -0.2680 -0.0026 -0.0111 0.0047 -0.0012 + -0.0602 0.0439 -0.0328 -0.0129 -0.0026 + -0.0224 -0.0234 -0.0026 0.0014 -0.0038 + -0.0258 + 291. (0.00198) RY ( 2) C 9 s( 0.03%)p99.99( 93.24%)d99.99( 3.61%) + f99.99( 3.12%) + 0.0000 0.0108 0.0003 -0.0099 -0.0064 + -0.0304 -0.4982 0.0718 0.0118 0.8210 + -0.0454 0.0005 0.0426 0.0019 0.0169 + -0.1503 0.0018 -0.0076 -0.0052 0.0011 + 0.0239 -0.0771 0.0722 0.0380 -0.0023 + -0.0015 -0.0203 0.0069 -0.0039 0.0668 + 0.1621 + 292. (0.00140) RY ( 3) C 9 s( 0.06%)p99.99( 87.57%)d99.99( 11.12%) + f19.09( 1.24%) + 0.0000 0.0002 0.0254 -0.0023 0.0006 + -0.0005 -0.0054 -0.0016 -0.0003 0.0440 + 0.0099 0.0134 -0.9181 -0.1746 -0.0097 + -0.0012 -0.0767 -0.1679 -0.2747 0.0346 + -0.0131 0.0030 -0.0144 0.0050 0.0343 + 0.0061 -0.0046 -0.0090 0.1052 0.0020 + 0.0016 + 293. (0.00077) RY ( 4) C 9 s( 75.63%)p 0.08( 6.23%)d 0.20( 14.89%) + f 0.04( 3.25%) + 0.0000 0.0028 0.8668 -0.0701 -0.0025 + -0.0222 -0.1321 0.1920 0.0069 -0.0684 + 0.0480 0.0002 0.0221 0.0031 -0.2232 + -0.1082 -0.0162 0.0046 0.0160 -0.0116 + -0.2584 0.1197 0.0691 0.0288 0.0028 + -0.0603 0.0345 -0.0043 0.0073 -0.1229 + -0.1116 + 294. (0.00039) RY ( 5) C 9 s( 0.01%)p 1.00( 2.82%)d34.07( 96.17%) + f 0.35( 1.00%) + 0.0000 0.0015 -0.0014 0.0084 -0.0012 + 0.0010 -0.0066 -0.0926 0.0004 -0.0085 + 0.0320 -0.0128 0.0337 -0.1312 -0.0139 + -0.0444 -0.8305 0.2537 0.0164 -0.4483 + 0.0257 -0.0440 0.0382 -0.0129 -0.0004 + 0.0095 -0.0080 -0.0705 0.0680 0.0032 + 0.0146 + 295. (0.00033) RY ( 6) C 9 s( 1.05%)p47.33( 49.66%)d44.95( 47.17%) + f 2.02( 2.12%) + 0.0000 0.0110 0.0971 -0.0166 -0.0258 + 0.0108 -0.0512 -0.6603 -0.0046 -0.0812 + 0.2252 0.0015 0.0029 0.0219 -0.4042 + -0.2899 0.0886 -0.0401 -0.0243 0.0548 + 0.3301 -0.1491 0.2502 0.1319 -0.0093 + 0.0409 -0.0975 0.0091 -0.0140 0.0133 + 0.0975 + 296. (0.00015) RY ( 7) C 9 s( 1.20%)p19.38( 23.20%)d58.67( 70.24%) + f 4.48( 5.36%) + 0.0000 0.0044 0.0805 -0.0308 -0.0673 + 0.0240 0.0165 0.2416 -0.0117 0.0171 + -0.4147 -0.0004 0.0004 -0.0194 -0.2611 + 0.0521 -0.0219 0.0160 -0.0225 -0.0198 + 0.7283 0.3065 -0.0620 -0.0404 -0.0025 + -0.1157 -0.0287 -0.0113 0.0024 0.1173 + -0.1597 + 297. (0.00013) RY ( 8) C 9 s( 0.01%)p 1.00( 10.39%)d 8.17( 84.85%) + f 0.46( 4.75%) + 0.0000 0.0004 0.0092 0.0001 -0.0025 + 0.0005 -0.0003 -0.0059 0.0003 -0.0135 + 0.0062 -0.0141 0.3075 0.0943 0.0109 + 0.0261 -0.1151 -0.5385 -0.7300 -0.0930 + -0.0162 0.0013 -0.0503 -0.0071 -0.0767 + 0.0009 0.0212 -0.2009 0.0272 0.0064 + 0.0015 + 298. (0.00006) RY ( 9) C 9 s( 8.38%)p 3.54( 29.71%)d 2.58( 21.67%) + f 4.80( 40.24%) + 299. (0.00005) RY (10) C 9 s( 7.11%)p 2.11( 15.01%)d 6.50( 46.21%) + f 4.46( 31.68%) + 300. (0.00001) RY (11) C 9 s( 13.36%)p 1.29( 17.21%)d 2.89( 38.64%) + f 2.31( 30.79%) + 301. (0.00001) RY (12) C 9 s( 0.12%)p99.99( 19.52%)d99.99( 75.34%) + f43.23( 5.03%) + 302. (0.00000) RY (13) C 9 s( 45.68%)p 0.02( 0.91%)d 0.96( 43.90%) + f 0.21( 9.51%) + 303. (0.00000) RY (14) C 9 s( 27.43%)p 1.17( 32.17%)d 1.39( 38.24%) + f 0.08( 2.16%) + 304. (0.00000) RY (15) C 9 s( 7.79%)p 1.02( 7.97%)d 7.74( 60.30%) + f 3.07( 23.94%) + 305. (0.00000) RY (16) C 9 s( 35.66%)p 0.11( 4.05%)d 0.64( 22.74%) + f 1.05( 37.55%) + 306. (0.00000) RY (17) C 9 s( 21.49%)p 0.24( 5.08%)d 0.68( 14.60%) + f 2.74( 58.83%) + 307. (0.00000) RY (18) C 9 s( 3.72%)p 5.16( 19.18%)d14.15( 52.62%) + f 6.58( 24.48%) + 308. (0.00000) RY (19) C 9 s( 8.43%)p 0.34( 2.84%)d 9.59( 80.88%) + f 0.93( 7.84%) + 309. (0.00000) RY (20) C 9 s( 4.79%)p 0.60( 2.85%)d 8.86( 42.47%) + f10.41( 49.89%) + 310. (0.00000) RY (21) C 9 s( 10.78%)p 2.17( 23.38%)d 4.26( 45.93%) + f 1.85( 19.91%) + 311. (0.00000) RY (22) C 9 s( 0.31%)p 1.65( 0.50%)d24.07( 7.36%) + f99.99( 91.83%) + 312. (0.00000) RY (23) C 9 s( 2.40%)p18.94( 45.37%)d10.28( 24.62%) + f11.52( 27.61%) + 313. (0.00000) RY (24) C 9 s( 23.56%)p 0.16( 3.67%)d 0.24( 5.77%) + f 2.84( 66.99%) + 314. (0.00000) RY (25) C 9 s( 0.15%)p29.67( 4.36%)d99.99( 32.98%) + f99.99( 62.52%) + 315. (0.00000) RY (26) C 9 s( 0.03%)p99.99( 2.86%)d99.99( 9.11%) + f99.99( 88.00%) + 316. (0.00403) RY ( 1) C 10 s( 1.57%)p56.50( 88.46%)d 6.23( 9.75%) + f 0.15( 0.23%) + 0.0000 -0.0057 0.1165 0.0453 0.0017 + -0.0127 0.3482 0.0071 0.0182 -0.8723 + 0.0264 0.0004 -0.0348 0.0017 0.0072 + -0.2249 -0.0044 -0.0051 -0.0017 0.0109 + -0.0218 -0.2129 -0.0218 -0.0207 0.0021 + -0.0098 0.0404 -0.0003 0.0011 0.0046 + -0.0230 + 317. (0.00159) RY ( 2) C 10 s( 4.33%)p21.35( 92.50%)d 0.56( 2.44%) + f 0.17( 0.73%) + 0.0000 -0.0028 0.2074 0.0180 0.0028 + -0.0227 -0.8882 0.0856 -0.0150 -0.3360 + 0.1031 0.0007 -0.0667 -0.0122 0.0790 + 0.0632 0.0056 0.0051 -0.0129 -0.0051 + -0.1131 0.0180 0.0228 0.0152 0.0030 + -0.0196 -0.0100 -0.0048 -0.0021 -0.0200 + -0.0796 + 318. (0.00102) RY ( 3) C 10 s( 0.02%)p99.99( 86.26%)d99.99( 12.42%) + f86.38( 1.31%) + 0.0000 0.0000 -0.0008 0.0123 -0.0007 + -0.0015 -0.0493 0.0216 -0.0003 -0.0543 + 0.0045 -0.0115 0.8869 0.2644 0.0067 + 0.0159 -0.0392 -0.1147 0.3225 0.0654 + -0.0160 -0.0101 0.0226 0.0054 -0.0410 + 0.0008 0.0025 0.0499 0.0942 0.0074 + -0.0026 + 319. (0.00066) RY ( 4) C 10 s( 82.88%)p 0.06( 5.22%)d 0.14( 11.51%) + f 0.00( 0.39%) + 0.0000 0.0055 0.8984 -0.1469 -0.0089 + 0.0180 0.1878 -0.0312 -0.0022 0.0993 + 0.0674 -0.0003 0.0340 0.0092 0.1944 + 0.1729 -0.0137 0.0401 -0.0338 -0.0103 + 0.1292 0.1641 0.0217 -0.0167 -0.0065 + 0.0271 -0.0109 -0.0049 0.0038 -0.0526 + 0.0134 + 320. (0.00036) RY ( 5) C 10 s( 0.17%)p 3.14( 0.52%)d99.99( 97.94%) + f 8.23( 1.37%) + 0.0000 -0.0002 0.0403 0.0063 -0.0015 + 0.0009 0.0080 -0.0295 0.0006 0.0096 + 0.0287 -0.0099 -0.0573 0.0022 -0.0390 + -0.0270 0.8046 -0.4698 0.1634 -0.2849 + 0.0079 0.0217 -0.0025 -0.0249 -0.0021 + 0.0080 0.0158 -0.1117 0.0186 -0.0136 + -0.0193 + 321. (0.00031) RY ( 6) C 10 s( 0.16%)p53.21( 8.57%)d99.99( 69.38%) + f99.99( 21.89%) + 0.0000 0.0020 0.0073 0.0383 -0.0094 + -0.0070 -0.0532 -0.2716 -0.0048 -0.0312 + -0.0896 0.0014 0.0034 0.0031 -0.1745 + -0.5149 -0.0709 -0.0163 0.0295 0.0230 + 0.2349 0.5793 0.0274 -0.0001 0.0082 + 0.0848 -0.0164 0.0024 0.0099 -0.2007 + -0.4135 + 322. (0.00014) RY ( 7) C 10 s( 3.22%)p 8.52( 27.48%)d19.96( 64.37%) + f 1.53( 4.93%) + 0.0000 -0.0019 0.1738 -0.0431 -0.0130 + 0.0135 -0.0046 -0.1894 0.0004 0.2216 + 0.4345 0.0000 0.0286 0.0016 -0.2002 + -0.4424 -0.0298 0.0287 -0.0201 -0.0012 + -0.5664 -0.2181 -0.1689 -0.0943 0.0218 + -0.0548 0.1621 0.0079 0.0012 -0.1271 + 0.0574 + 323. (0.00011) RY ( 8) C 10 s( 0.23%)p84.33( 19.25%)d99.99( 74.82%) + f24.96( 5.70%) + 0.0000 -0.0016 0.0416 -0.0164 -0.0168 + -0.0029 -0.0297 -0.1924 0.0002 0.0223 + 0.0078 0.0116 -0.3517 0.1739 0.0097 + 0.0417 -0.2980 -0.4920 0.5560 0.2933 + 0.0868 -0.0927 -0.0528 -0.0388 0.0578 + 0.0121 0.0107 0.1987 -0.0281 0.0016 + 0.1144 + 324. (0.00008) RY ( 9) C 10 s( 4.35%)p17.85( 77.67%)d 1.19( 5.18%) + f 2.94( 12.79%) + 325. (0.00003) RY (10) C 10 s( 18.65%)p 0.74( 13.82%)d 3.02( 56.31%) + f 0.60( 11.22%) + 326. (0.00002) RY (11) C 10 s( 2.12%)p 1.13( 2.38%)d30.91( 65.38%) + f14.24( 30.12%) + 327. (0.00001) RY (12) C 10 s( 56.92%)p 0.30( 17.08%)d 0.43( 24.32%) + f 0.03( 1.68%) + 328. (0.00001) RY (13) C 10 s( 2.87%)p11.77( 33.74%)d15.38( 44.06%) + f 6.75( 19.33%) + 329. (0.00001) RY (14) C 10 s( 1.49%)p11.72( 17.50%)d21.50( 32.10%) + f32.77( 48.91%) + 330. (0.00000) RY (15) C 10 s( 16.21%)p 1.01( 16.34%)d 3.56( 57.76%) + f 0.60( 9.70%) + 331. (0.00000) RY (16) C 10 s( 0.24%)p99.99( 29.49%)d99.99( 62.60%) + f31.37( 7.66%) + 332. (0.00000) RY (17) C 10 s( 1.20%)p24.66( 29.62%)d37.91( 45.54%) + f19.69( 23.64%) + 333. (0.00000) RY (18) C 10 s( 0.15%)p41.45( 6.30%)d99.99( 69.59%) + f99.99( 23.96%) + 334. (0.00000) RY (19) C 10 s( 50.26%)p 0.09( 4.61%)d 0.20( 10.00%) + f 0.70( 35.13%) + 335. (0.00000) RY (20) C 10 s( 4.36%)p 0.37( 1.60%)d18.22( 79.52%) + f 3.33( 14.51%) + 336. (0.00000) RY (21) C 10 s( 0.06%)p99.99( 7.45%)d99.99( 7.16%) + f99.99( 85.34%) + 337. (0.00000) RY (22) C 10 s( 1.36%)p 1.60( 2.18%)d 4.76( 6.49%) + f66.00( 89.97%) + 338. (0.00000) RY (23) C 10 s( 14.25%)p 0.20( 2.78%)d 3.25( 46.33%) + f 2.57( 36.65%) + 339. (0.00000) RY (24) C 10 s( 9.24%)p 0.06( 0.54%)d 1.02( 9.44%) + f 8.74( 80.78%) + 340. (0.00000) RY (25) C 10 s( 23.39%)p 0.31( 7.24%)d 0.41( 9.70%) + f 2.55( 59.67%) + 341. (0.00000) RY (26) C 10 s( 0.44%)p 4.01( 1.75%)d58.55( 25.57%) + f99.99( 72.24%) + 342. (0.00595) RY ( 1) C 11 s( 1.62%)p57.29( 92.96%)d 3.24( 5.25%) + f 0.10( 0.17%) + 0.0000 -0.0064 0.1003 0.0782 0.0046 + -0.0110 0.7545 0.0321 -0.0077 -0.5885 + -0.0083 -0.0026 0.1125 -0.0044 -0.0076 + 0.1065 -0.0029 -0.0251 -0.0109 -0.0131 + -0.0034 0.1998 -0.0130 -0.0097 -0.0059 + -0.0264 0.0226 0.0050 0.0043 0.0079 + 0.0185 + 343. (0.00350) RY ( 2) C 11 s( 0.18%)p99.99( 90.52%)d49.35( 9.09%) + f 1.13( 0.21%) + 0.0000 -0.0117 0.0403 0.0091 -0.0003 + 0.0171 -0.5803 0.0464 -0.0003 -0.7258 + 0.0397 -0.0022 0.1933 -0.0136 -0.0159 + 0.2169 0.0160 -0.0337 -0.0140 0.0010 + 0.0033 -0.2047 -0.0081 -0.0012 -0.0100 + 0.0383 0.0186 0.0073 0.0055 0.0001 + 0.0094 + 344. (0.00159) RY ( 3) C 11 s( 1.07%)p84.06( 90.34%)d 7.23( 7.77%) + f 0.76( 0.82%) + 0.0000 0.0054 0.0848 -0.0593 -0.0021 + -0.0018 0.0218 -0.0490 0.0029 0.1953 + -0.0378 -0.0007 0.9156 -0.1506 -0.0253 + -0.1333 0.1174 -0.1532 -0.0821 -0.1014 + -0.0052 0.0105 0.0626 0.0307 -0.0483 + -0.0136 -0.0133 -0.0292 0.0512 -0.0334 + -0.0296 + 345. (0.00072) RY ( 4) C 11 s( 68.30%)p 0.27( 18.15%)d 0.17( 11.94%) + f 0.02( 1.61%) + 0.0000 0.0043 0.8225 -0.0808 -0.0024 + 0.0049 -0.0627 -0.1861 0.0180 0.0233 + -0.3459 -0.0070 -0.1462 0.0305 -0.2348 + -0.0164 0.1521 0.0324 -0.1695 0.0364 + 0.0126 0.0282 0.0810 0.0481 0.0085 + 0.0134 0.0138 0.0465 0.0221 -0.0966 + 0.0604 + 346. (0.00044) RY ( 5) C 11 s( 6.57%)p 0.89( 5.82%)d12.67( 83.24%) + f 0.66( 4.37%) + 0.0000 0.0001 0.2321 0.1086 -0.0035 + 0.0003 0.0095 -0.0499 0.0078 0.1035 + -0.1685 0.0160 0.1237 -0.0303 0.0602 + 0.2552 -0.6634 0.0233 0.5413 -0.1136 + -0.0525 -0.0834 -0.0539 -0.0675 0.0177 + 0.0631 0.0672 -0.1598 -0.0799 0.0314 + 0.0442 + 347. (0.00037) RY ( 6) C 11 s( 0.02%)p98.46( 2.31%)d99.99( 95.73%) + f82.80( 1.94%) + 0.0000 0.0003 0.0097 0.0114 -0.0032 + -0.0014 0.0237 0.1009 0.0015 0.0312 + -0.0017 -0.0043 0.0710 -0.0793 0.0447 + 0.0239 -0.5091 0.0954 -0.6188 0.5287 + -0.1231 -0.0676 -0.0602 0.0263 -0.0068 + 0.0294 0.0038 -0.1295 0.0339 0.0096 + -0.0219 + 348. (0.00036) RY ( 7) C 11 s( 8.93%)p 2.17( 19.42%)d 7.72( 68.95%) + f 0.30( 2.70%) + 0.0000 0.0034 0.2915 -0.0627 -0.0205 + -0.0037 0.1523 0.1826 -0.0019 0.1117 + 0.3526 -0.0021 -0.0249 0.0162 0.4183 + 0.2079 0.2155 -0.0507 0.0017 -0.0279 + -0.4595 -0.4552 0.0445 0.0341 -0.0102 + 0.1425 0.0236 0.0587 -0.0177 0.0404 + -0.0244 + 349. (0.00029) RY ( 8) C 11 s( 10.48%)p 1.65( 17.29%)d 5.83( 61.15%) + f 1.06( 11.08%) + 0.0000 -0.0010 -0.0850 0.3117 -0.0212 + 0.0002 -0.0482 -0.0348 -0.0015 0.1556 + -0.3763 -0.0037 0.0590 0.0060 0.3450 + 0.5468 0.2703 -0.0184 -0.1464 0.0811 + 0.1325 0.1795 -0.1880 -0.0831 0.0062 + -0.0025 0.1756 0.0795 0.0105 0.2221 + 0.1554 + 350. (0.00016) RY ( 9) C 11 s( 18.34%)p 1.50( 27.45%)d 2.87( 52.55%) + f 0.09( 1.65%) + 0.0000 0.0043 -0.1952 0.3809 0.0142 + -0.0119 0.0743 0.2317 0.0137 -0.0181 + -0.4601 0.0004 0.0097 -0.0539 -0.3812 + -0.1792 0.1285 0.0925 0.0449 -0.0034 + -0.4309 -0.3616 -0.0343 -0.0587 0.0214 + 0.0408 -0.0497 0.0174 -0.0307 0.0752 + 0.0710 + 351. (0.00012) RY (10) C 11 s( 2.43%)p 7.52( 18.26%)d 4.25( 10.31%) + f28.42( 69.00%) + 0.0000 0.0016 0.1119 0.1075 -0.0143 + -0.0050 -0.0730 -0.0400 0.0078 0.0026 + 0.3603 0.0008 0.0175 -0.2132 -0.1218 + -0.1428 0.0129 0.0849 0.0468 0.0629 + -0.1141 0.1839 -0.0640 -0.0588 0.0152 + -0.0438 0.0067 -0.0096 -0.0436 0.3291 + 0.7600 + 352. (0.00008) RY (11) C 11 s( 31.00%)p 1.09( 33.86%)d 0.70( 21.74%) + f 0.43( 13.40%) + 353. (0.00007) RY (12) C 11 s( 12.91%)p 2.68( 34.58%)d 3.28( 42.31%) + f 0.79( 10.20%) + 354. (0.00005) RY (13) C 11 s( 1.23%)p27.67( 34.16%)d37.62( 46.43%) + f14.72( 18.17%) + 355. (0.00002) RY (14) C 11 s( 1.13%)p 7.99( 8.98%)d58.79( 66.15%) + f21.11( 23.75%) + 356. (0.00002) RY (15) C 11 s( 4.85%)p 0.66( 3.21%)d13.77( 66.80%) + f 5.18( 25.14%) + 357. (0.00001) RY (16) C 11 s( 6.06%)p 2.24( 13.57%)d11.74( 71.10%) + f 1.53( 9.28%) + 358. (0.00001) RY (17) C 11 s( 3.98%)p 0.26( 1.04%)d13.54( 53.91%) + f10.31( 41.07%) + 359. (0.00000) RY (18) C 11 s( 22.95%)p 0.07( 1.67%)d 2.74( 62.98%) + f 0.54( 12.40%) + 360. (0.00000) RY (19) C 11 s( 5.50%)p 7.92( 43.60%)d 3.69( 20.28%) + f 5.56( 30.61%) + 361. (0.00000) RY (20) C 11 s( 52.18%)p 0.02( 1.03%)d 0.44( 23.14%) + f 0.45( 23.65%) + 362. (0.00000) RY (21) C 11 s( 1.37%)p 0.27( 0.37%)d21.89( 29.91%) + f50.03( 68.35%) + 363. (0.00000) RY (22) C 11 s( 8.28%)p 0.75( 6.21%)d 1.16( 9.62%) + f 9.16( 75.90%) + 364. (0.00000) RY (23) C 11 s( 0.34%)p41.74( 14.00%)d60.35( 20.24%) + f99.99( 65.42%) + 365. (0.00000) RY (24) C 11 s( 3.18%)p 6.41( 20.38%)d 1.60( 5.09%) + f22.45( 71.36%) + 366. (0.00000) RY (25) C 11 s( 2.16%)p 0.17( 0.36%)d 4.08( 8.80%) + f41.07( 88.68%) + 367. (0.00000) RY (26) C 11 s( 25.09%)p 0.03( 0.82%)d 1.80( 45.23%) + f 1.15( 28.86%) + 368. (0.00062) RY ( 1) H 12 s( 99.36%)p 0.01( 0.64%) + 0.0015 0.9968 0.0038 -0.0767 0.0075 + 0.0224 + 369. (0.00016) RY ( 2) H 12 s( 0.25%)p99.99( 99.75%) + -0.0001 -0.0232 0.0438 0.0018 0.1343 + 0.9897 + 370. (0.00009) RY ( 3) H 12 s( 85.57%)p 0.17( 14.43%) + 371. (0.00003) RY ( 4) H 12 s( 14.65%)p 5.83( 85.35%) + 372. (0.00000) RY ( 5) H 12 s( 0.26%)p99.99( 99.74%) + 373. (0.00050) RY ( 1) H 13 s( 98.13%)p 0.02( 1.87%) + 0.0007 0.9906 0.0084 0.0121 0.1356 + 0.0112 + 374. (0.00015) RY ( 2) H 13 s( 0.07%)p99.99( 99.93%) + 0.0001 0.0245 -0.0100 0.0172 -0.0980 + -0.9947 + 375. (0.00009) RY ( 3) H 13 s( 89.10%)p 0.12( 10.90%) + 376. (0.00002) RY ( 4) H 13 s( 12.66%)p 6.90( 87.34%) + 377. (0.00000) RY ( 5) H 13 s( 0.12%)p99.99( 99.88%) + 378. (0.00061) RY ( 1) H 14 s( 95.76%)p 0.04( 4.24%) + -0.0004 0.9785 0.0048 -0.1195 -0.0981 + -0.1362 + 379. (0.00012) RY ( 2) H 14 s( 2.44%)p39.95( 97.56%) + -0.0005 -0.0500 0.1481 0.3798 -0.9112 + -0.0308 + 380. (0.00006) RY ( 3) H 14 s( 24.41%)p 3.10( 75.59%) + 381. (0.00001) RY ( 4) H 14 s( 24.11%)p 3.15( 75.89%) + 382. (0.00001) RY ( 5) H 14 s( 53.38%)p 0.87( 46.62%) + 383. (0.00046) RY ( 1) H 15 s( 94.82%)p 0.05( 5.18%) + -0.0008 0.9738 0.0051 -0.0248 -0.0931 + 0.2061 + 384. (0.00012) RY ( 2) H 15 s( 2.27%)p43.00( 97.73%) + -0.0004 -0.0516 0.1416 0.4035 -0.8950 + -0.1156 + 385. (0.00006) RY ( 3) H 15 s( 20.45%)p 3.89( 79.55%) + 386. (0.00002) RY ( 4) H 15 s( 41.45%)p 1.41( 58.55%) + 387. (0.00001) RY ( 5) H 15 s( 41.10%)p 1.43( 58.90%) + 388. (0.00070) RY ( 1) H 16 s( 96.88%)p 0.03( 3.12%) + -0.0003 0.9843 0.0021 -0.0157 -0.0975 + 0.1465 + 389. (0.00012) RY ( 2) H 16 s( 1.35%)p73.16( 98.65%) + -0.0006 -0.0384 0.1096 -0.9845 -0.1015 + 0.0832 + 390. (0.00006) RY ( 3) H 16 s( 21.63%)p 3.62( 78.37%) + 391. (0.00002) RY ( 4) H 16 s( 37.68%)p 1.65( 62.32%) + 392. (0.00000) RY ( 5) H 16 s( 42.56%)p 1.35( 57.44%) + 393. (0.00045) RY ( 1) H 17 s( 94.78%)p 0.06( 5.22%) + -0.0015 0.9735 0.0038 -0.0951 -0.0514 + -0.2013 + 394. (0.00012) RY ( 2) H 17 s( 1.69%)p58.27( 98.31%) + 0.0000 -0.0647 0.1126 -0.9738 -0.0784 + 0.1693 + 395. (0.00006) RY ( 3) H 17 s( 21.02%)p 3.76( 78.98%) + 396. (0.00002) RY ( 4) H 17 s( 46.92%)p 1.13( 53.08%) + 397. (0.00000) RY ( 5) H 17 s( 35.70%)p 1.80( 64.30%) + 398. (0.00078) RY ( 1) H 18 s( 99.70%)p 0.00( 0.30%) + 0.0014 0.9985 0.0021 -0.0539 0.0065 + -0.0032 + 399. (0.00012) RY ( 2) H 18 s( 0.43%)p99.99( 99.57%) + -0.0003 -0.0044 0.0657 -0.0142 0.0494 + -0.9965 + 400. (0.00010) RY ( 3) H 18 s( 86.09%)p 0.16( 13.91%) + -0.0034 0.0092 0.9278 0.2369 0.2790 + 0.0716 + 401. (0.00007) RY ( 4) H 18 s( 10.73%)p 8.32( 89.27%) + 402. (0.00001) RY ( 5) H 18 s( 3.12%)p31.04( 96.88%) + 403. (0.00055) RY ( 1) H 19 s( 99.40%)p 0.01( 0.60%) + 0.0009 0.9970 0.0032 -0.0716 0.0303 + -0.0024 + 404. (0.00012) RY ( 2) H 19 s( 0.12%)p99.99( 99.88%) + -0.0001 -0.0045 0.0337 -0.0078 0.0467 + -0.9983 + 405. (0.00010) RY ( 3) H 19 s( 97.21%)p 0.03( 2.79%) + 406. (0.00007) RY ( 4) H 19 s( 1.09%)p90.42( 98.91%) + 407. (0.00001) RY ( 5) H 19 s( 2.27%)p43.06( 97.73%) + 408. (0.00054) RY ( 1) H 20 s( 99.19%)p 0.01( 0.81%) + 0.0007 0.9959 0.0042 -0.0574 -0.0577 + -0.0383 + 409. (0.00012) RY ( 2) H 20 s( 7.08%)p13.12( 92.92%) + -0.0005 -0.0402 0.2630 -0.0460 0.0100 + -0.9628 + 410. (0.00010) RY ( 3) H 20 s( 91.06%)p 0.10( 8.94%) + 411. (0.00006) RY ( 4) H 20 s( 1.10%)p90.06( 98.90%) + 412. (0.00001) RY ( 5) H 20 s( 1.65%)p59.58( 98.35%) + + + 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 + =============================================================================== + 26. LP ( 2)Br 8 -- -- 92.3 262.7 -- -- -- -- + 27. LP ( 3)Br 8 -- -- 177.5 110.0 -- -- -- -- + 28. BD ( 1) C 1- C 2 83.1 310.7 80.1 310.7 3.0 94.0 130.4 2.9 + 29. BD ( 2) C 1- C 2 83.1 310.7 168.3 290.7 85.9 175.6 252.5 85.4 + 32. BD ( 1) C 2- C 3 82.6 256.6 82.9 252.2 4.4 97.8 79.6 3.0 + 33. BD ( 1) C 2- C 11 89.9 3.4 89.8 8.4 5.1 89.8 178.7 4.7 + 34. BD ( 1) C 3- C 4 102.0 329.0 102.2 325.1 3.8 77.9 153.0 3.9 + 37. BD ( 1) C 4- C 5 87.1 44.3 86.9 40.5 3.9 92.9 229.2 4.8 + 40. BD ( 1) C 5- C 6 90.4 352.6 90.6 350.4 2.2 89.8 173.8 1.3 + 41. BD ( 1) C 5- C 11 87.9 113.4 87.4 111.1 2.4 91.6 295.3 2.0 + 42. BD ( 2) C 5- C 11 87.9 113.4 175.8 92.2 88.3 178.9 65.5 88.6 + 43. BD ( 1) C 6- C 7 88.1 54.4 88.1 52.1 2.3 91.9 236.7 2.3 + 44. BD ( 2) C 6- C 7 88.1 54.4 176.7 83.4 89.0 178.2 112.8 89.1 + 47. BD ( 1) C 7- C 9 87.9 112.6 87.9 110.5 2.1 92.2 294.9 2.3 + 48. BD ( 1) C 9- C 10 89.7 173.1 89.8 171.9 1.2 90.4 354.3 1.2 + 49. BD ( 2) C 9- C 10 89.7 173.1 2.9 247.6 88.9 3.2 289.3 88.9 + 51. BD ( 1) C 10- C 11 91.7 233.6 92.0 232.2 1.5 88.4 56.3 2.7 + + + SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS + + Threshold for printing: 0.50 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 + 25. LP ( 1)Br 8 68. BD*( 1) C 6- C 7 1.55 1.36 0.041 + 25. LP ( 1)Br 8 72. BD*( 1) C 7- C 9 1.56 1.35 0.041 + 25. LP ( 1)Br 8 234. RY ( 1) C 7 1.10 2.17 0.044 + 26. LP ( 2)Br 8 65. BD*( 1) C 5- C 6 0.68 1.01 0.023 + 26. LP ( 2)Br 8 68. BD*( 1) C 6- C 7 4.61 0.98 0.060 + 26. LP ( 2)Br 8 72. BD*( 1) C 7- C 9 4.59 0.97 0.060 + 26. LP ( 2)Br 8 73. BD*( 1) C 9- C 10 0.66 1.00 0.023 + 26. LP ( 2)Br 8 235. RY ( 2) C 7 0.97 1.51 0.034 + 27. LP ( 3)Br 8 69. BD*( 2) C 6- C 7 15.76 0.42 0.073 + 27. LP ( 3)Br 8 236. RY ( 3) C 7 1.02 1.37 0.033 + 28. BD ( 1) C 1- C 2 55. BD*( 1) C 1- H 12 0.66 1.21 0.025 + 28. BD ( 1) C 1- C 2 56. BD*( 1) C 1- H 13 0.72 1.22 0.026 + 28. BD ( 1) C 1- C 2 57. BD*( 1) C 2- C 3 0.98 1.17 0.030 + 28. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 11 1.61 1.25 0.040 + 28. BD ( 1) C 1- C 2 59. BD*( 1) C 3- C 4 0.68 1.13 0.025 + 28. BD ( 1) C 1- C 2 66. BD*( 1) C 5- C 11 1.45 1.34 0.039 + 28. BD ( 1) C 1- C 2 130. RY ( 1) C 3 0.73 1.96 0.034 + 28. BD ( 1) C 1- C 2 342. RY ( 1) C 11 1.62 2.16 0.053 + 28. BD ( 1) C 1- C 2 343. RY ( 2) C 11 0.75 2.32 0.037 + 29. BD ( 2) C 1- C 2 60. BD*( 1) C 3- H 14 3.67 0.79 0.048 + 29. BD ( 2) C 1- C 2 61. BD*( 1) C 3- H 15 1.24 0.80 0.028 + 29. BD ( 2) C 1- C 2 67. BD*( 2) C 5- C 11 13.82 0.43 0.069 + 29. BD ( 2) C 1- C 2 344. RY ( 3) C 11 0.95 1.23 0.031 + 30. BD ( 1) C 1- H 12 53. BD*( 1) C 1- C 2 0.71 1.29 0.027 + 30. BD ( 1) C 1- H 12 57. BD*( 1) C 2- C 3 8.68 1.02 0.084 + 30. BD ( 1) C 1- H 12 104. RY ( 1) C 2 1.28 2.16 0.047 + 30. BD ( 1) C 1- H 12 105. RY ( 2) C 2 0.90 1.98 0.038 + 31. BD ( 1) C 1- H 13 53. BD*( 1) C 1- C 2 0.71 1.29 0.027 + 31. BD ( 1) C 1- H 13 57. BD*( 1) C 2- C 3 0.52 1.02 0.021 + 31. BD ( 1) C 1- H 13 58. BD*( 1) C 2- C 11 8.70 1.10 0.087 + 31. BD ( 1) C 1- H 13 104. RY ( 1) C 2 1.95 2.16 0.058 + 32. BD ( 1) C 2- C 3 53. BD*( 1) C 1- C 2 0.90 1.34 0.031 + 32. BD ( 1) C 2- C 3 55. BD*( 1) C 1- H 12 3.38 1.11 0.055 + 32. BD ( 1) C 2- C 3 56. BD*( 1) C 1- H 13 0.78 1.11 0.026 + 32. BD ( 1) C 2- C 3 62. BD*( 1) C 4- C 5 0.76 1.08 0.026 + 32. BD ( 1) C 2- C 3 64. BD*( 1) C 4- H 17 1.22 1.06 0.032 + 32. BD ( 1) C 2- C 3 65. BD*( 1) C 5- C 6 0.57 1.25 0.024 + 32. BD ( 1) C 2- C 3 76. BD*( 1) C 10- C 11 4.71 1.25 0.069 + 32. BD ( 1) C 2- C 3 78. RY ( 1) C 1 0.79 2.07 0.036 + 32. BD ( 1) C 2- C 3 79. RY ( 2) C 1 0.70 2.17 0.035 + 32. BD ( 1) C 2- C 3 342. RY ( 1) C 11 0.60 2.06 0.031 + 32. BD ( 1) C 2- C 3 343. RY ( 2) C 11 0.87 2.22 0.039 + 33. BD ( 1) C 2- C 11 53. BD*( 1) C 1- C 2 1.17 1.36 0.036 + 33. BD ( 1) C 2- C 11 55. BD*( 1) C 1- H 12 0.57 1.14 0.023 + 33. BD ( 1) C 2- C 11 56. BD*( 1) C 1- H 13 3.13 1.14 0.053 + 33. BD ( 1) C 2- C 11 61. BD*( 1) C 3- H 15 1.21 1.09 0.032 + 33. BD ( 1) C 2- C 11 65. BD*( 1) C 5- C 6 4.17 1.28 0.065 + 33. BD ( 1) C 2- C 11 66. BD*( 1) C 5- C 11 0.87 1.26 0.030 + 33. BD ( 1) C 2- C 11 73. BD*( 1) C 9- C 10 1.97 1.27 0.045 + 33. BD ( 1) C 2- C 11 76. BD*( 1) C 10- C 11 1.10 1.27 0.033 + 33. BD ( 1) C 2- C 11 78. RY ( 1) C 1 1.29 2.09 0.046 + 33. BD ( 1) C 2- C 11 130. RY ( 1) C 3 0.75 1.88 0.034 + 33. BD ( 1) C 2- C 11 182. RY ( 1) C 5 1.41 2.46 0.053 + 33. BD ( 1) C 2- C 11 316. RY ( 1) C 10 1.30 2.36 0.049 + 34. BD ( 1) C 3- C 4 53. BD*( 1) C 1- C 2 3.53 1.32 0.061 + 34. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 11 0.59 1.13 0.023 + 34. BD ( 1) C 3- C 4 65. BD*( 1) C 5- C 6 4.55 1.24 0.067 + 34. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 11 0.53 1.22 0.023 + 34. BD ( 1) C 3- C 4 105. RY ( 2) C 2 0.58 2.01 0.030 + 34. BD ( 1) C 3- C 4 183. RY ( 2) C 5 0.85 1.97 0.037 + 35. BD ( 1) C 3- H 14 54. BD*( 2) C 1- C 2 7.17 0.67 0.062 + 35. BD ( 1) C 3- H 14 58. BD*( 1) C 2- C 11 0.51 1.08 0.021 + 35. BD ( 1) C 3- H 14 63. BD*( 1) C 4- H 16 1.91 0.99 0.039 + 35. BD ( 1) C 3- H 14 64. BD*( 1) C 4- H 17 0.96 1.00 0.028 + 36. BD ( 1) C 3- H 15 54. BD*( 2) C 1- C 2 2.36 0.68 0.036 + 36. BD ( 1) C 3- H 15 58. BD*( 1) C 2- C 11 2.60 1.09 0.048 + 36. BD ( 1) C 3- H 15 62. BD*( 1) C 4- C 5 1.38 1.02 0.034 + 36. BD ( 1) C 3- H 15 63. BD*( 1) C 4- H 16 0.93 1.00 0.027 + 36. BD ( 1) C 3- H 15 106. RY ( 3) C 2 0.50 1.78 0.027 + 37. BD ( 1) C 4- C 5 57. BD*( 1) C 2- C 3 0.75 1.08 0.025 + 37. BD ( 1) C 4- C 5 61. BD*( 1) C 3- H 15 1.27 1.08 0.033 + 37. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 6 0.59 1.26 0.024 + 37. BD ( 1) C 4- C 5 68. BD*( 1) C 6- C 7 2.50 1.23 0.050 + 37. BD ( 1) C 4- C 5 70. BD*( 1) C 6- H 18 0.51 1.10 0.021 + 37. BD ( 1) C 4- C 5 76. BD*( 1) C 10- C 11 4.33 1.26 0.066 + 37. BD ( 1) C 4- C 5 208. RY ( 1) C 6 0.72 2.04 0.034 + 37. BD ( 1) C 4- C 5 343. RY ( 2) C 11 1.04 2.23 0.043 + 38. BD ( 1) C 4- H 16 60. BD*( 1) C 3- H 14 1.67 0.99 0.036 + 38. BD ( 1) C 4- H 16 61. BD*( 1) C 3- H 15 0.86 1.01 0.026 + 38. BD ( 1) C 4- H 16 66. BD*( 1) C 5- C 11 0.86 1.18 0.028 + 38. BD ( 1) C 4- H 16 67. BD*( 2) C 5- C 11 6.12 0.64 0.056 + 39. BD ( 1) C 4- H 17 57. BD*( 1) C 2- C 3 1.46 1.02 0.034 + 39. BD ( 1) C 4- H 17 60. BD*( 1) C 3- H 14 0.93 1.00 0.027 + 39. BD ( 1) C 4- H 17 66. BD*( 1) C 5- C 11 2.16 1.18 0.045 + 39. BD ( 1) C 4- H 17 67. BD*( 2) C 5- C 11 3.31 0.65 0.041 + 39. BD ( 1) C 4- H 17 184. RY ( 3) C 5 0.76 1.54 0.031 + 40. BD ( 1) C 5- C 6 58. BD*( 1) C 2- C 11 2.63 1.23 0.051 + 40. BD ( 1) C 5- C 6 59. BD*( 1) C 3- C 4 0.63 1.11 0.023 + 40. BD ( 1) C 5- C 6 62. BD*( 1) C 4- C 5 0.57 1.16 0.023 + 40. BD ( 1) C 5- C 6 66. BD*( 1) C 5- C 11 1.41 1.32 0.038 + 40. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 1.85 1.30 0.044 + 40. BD ( 1) C 5- C 6 70. BD*( 1) C 6- H 18 0.71 1.17 0.026 + 40. BD ( 1) C 5- C 6 71. BD*( 1) C 7-Br 8 5.48 0.87 0.061 + 40. BD ( 1) C 5- C 6 156. RY ( 1) C 4 0.65 2.05 0.033 + 40. BD ( 1) C 5- C 6 234. RY ( 1) C 7 0.68 2.11 0.034 + 40. BD ( 1) C 5- C 6 235. RY ( 2) C 7 0.55 1.84 0.028 + 40. BD ( 1) C 5- C 6 343. RY ( 2) C 11 1.45 2.29 0.051 + 41. BD ( 1) C 5- C 11 53. BD*( 1) C 1- C 2 3.45 1.39 0.062 + 41. BD ( 1) C 5- C 11 58. BD*( 1) C 2- C 11 0.97 1.20 0.031 + 41. BD ( 1) C 5- C 11 64. BD*( 1) C 4- H 17 0.80 1.12 0.027 + 41. BD ( 1) C 5- C 11 65. BD*( 1) C 5- C 6 1.42 1.31 0.038 + 41. BD ( 1) C 5- C 11 70. BD*( 1) C 6- H 18 3.18 1.15 0.054 + 41. BD ( 1) C 5- C 11 76. BD*( 1) C 10- C 11 1.74 1.31 0.043 + 41. BD ( 1) C 5- C 11 77. BD*( 1) C 10- H 20 3.13 1.16 0.054 + 41. BD ( 1) C 5- C 11 104. RY ( 1) C 2 1.39 2.26 0.050 + 41. BD ( 1) C 5- C 11 156. RY ( 1) C 4 0.66 2.03 0.033 + 41. BD ( 1) C 5- C 11 209. RY ( 2) C 6 1.59 1.99 0.050 + 41. BD ( 1) C 5- C 11 316. RY ( 1) C 10 0.81 2.40 0.039 + 41. BD ( 1) C 5- C 11 317. RY ( 2) C 10 0.73 2.13 0.035 + 42. BD ( 2) C 5- C 11 54. BD*( 2) C 1- C 2 21.86 0.42 0.086 + 42. BD ( 2) C 5- C 11 63. BD*( 1) C 4- H 16 4.72 0.74 0.053 + 42. BD ( 2) C 5- C 11 64. BD*( 1) C 4- H 17 3.09 0.75 0.043 + 42. BD ( 2) C 5- C 11 69. BD*( 2) C 6- C 7 36.78 0.36 0.103 + 42. BD ( 2) C 5- C 11 74. BD*( 2) C 9- C 10 36.24 0.38 0.104 + 42. BD ( 2) C 5- C 11 106. RY ( 3) C 2 0.62 1.52 0.027 + 42. BD ( 2) C 5- C 11 210. RY ( 3) C 6 0.98 0.97 0.027 + 42. BD ( 2) C 5- C 11 318. RY ( 3) C 10 2.17 0.93 0.040 + 43. BD ( 1) C 6- C 7 62. BD*( 1) C 4- C 5 4.28 1.18 0.063 + 43. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 1.69 1.35 0.043 + 43. BD ( 1) C 6- C 7 70. BD*( 1) C 6- H 18 0.84 1.19 0.028 + 43. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 9 1.18 1.32 0.035 + 43. BD ( 1) C 6- C 7 75. BD*( 1) C 9- H 19 2.59 1.19 0.050 + 43. BD ( 1) C 6- C 7 182. RY ( 1) C 5 1.96 2.53 0.063 + 43. BD ( 1) C 6- C 7 290. RY ( 1) C 9 1.61 2.17 0.053 + 44. BD ( 2) C 6- C 7 67. BD*( 2) C 5- C 11 33.22 0.42 0.105 + 44. BD ( 2) C 6- C 7 74. BD*( 2) C 9- C 10 31.64 0.41 0.101 + 44. BD ( 2) C 6- C 7 260. RY ( 1)Br 8 2.37 1.08 0.045 + 44. BD ( 2) C 6- C 7 292. RY ( 3) C 9 2.61 1.00 0.046 + 45. BD ( 1) C 6- H 18 66. BD*( 1) C 5- C 11 5.13 1.20 0.070 + 45. BD ( 1) C 6- H 18 71. BD*( 1) C 7-Br 8 0.70 0.75 0.020 + 45. BD ( 1) C 6- H 18 72. BD*( 1) C 7- C 9 5.04 1.18 0.069 + 45. BD ( 1) C 6- H 18 182. RY ( 1) C 5 1.93 2.40 0.061 + 45. BD ( 1) C 6- H 18 234. RY ( 1) C 7 1.31 1.99 0.046 + 46. BD ( 1) C 7-Br 8 65. BD*( 1) C 5- C 6 3.53 1.28 0.060 + 46. BD ( 1) C 7-Br 8 70. BD*( 1) C 6- H 18 0.75 1.11 0.026 + 46. BD ( 1) C 7-Br 8 73. BD*( 1) C 9- C 10 3.52 1.27 0.060 + 46. BD ( 1) C 7-Br 8 75. BD*( 1) C 9- H 19 0.74 1.12 0.026 + 46. BD ( 1) C 7-Br 8 208. RY ( 1) C 6 1.40 2.05 0.048 + 46. BD ( 1) C 7-Br 8 290. RY ( 1) C 9 1.26 2.10 0.046 + 47. BD ( 1) C 7- C 9 68. BD*( 1) C 6- C 7 1.20 1.32 0.036 + 47. BD ( 1) C 7- C 9 70. BD*( 1) C 6- H 18 2.75 1.19 0.051 + 47. BD ( 1) C 7- C 9 73. BD*( 1) C 9- C 10 1.26 1.35 0.037 + 47. BD ( 1) C 7- C 9 75. BD*( 1) C 9- H 19 0.74 1.19 0.027 + 47. BD ( 1) C 7- C 9 77. BD*( 1) C 10- H 20 2.39 1.20 0.048 + 47. BD ( 1) C 7- C 9 208. RY ( 1) C 6 1.86 2.13 0.056 + 47. BD ( 1) C 7- C 9 316. RY ( 1) C 10 1.26 2.44 0.050 + 48. BD ( 1) C 9- C 10 58. BD*( 1) C 2- C 11 4.40 1.22 0.066 + 48. BD ( 1) C 9- C 10 71. BD*( 1) C 7-Br 8 5.34 0.86 0.061 + 48. BD ( 1) C 9- C 10 72. BD*( 1) C 7- C 9 1.67 1.29 0.041 + 48. BD ( 1) C 9- C 10 75. BD*( 1) C 9- H 19 0.60 1.17 0.024 + 48. BD ( 1) C 9- C 10 76. BD*( 1) C 10- C 11 1.56 1.33 0.041 + 48. BD ( 1) C 9- C 10 77. BD*( 1) C 10- H 20 0.51 1.18 0.022 + 48. BD ( 1) C 9- C 10 234. RY ( 1) C 7 1.00 2.11 0.041 + 48. BD ( 1) C 9- C 10 342. RY ( 1) C 11 2.03 2.13 0.059 + 49. BD ( 2) C 9- C 10 67. BD*( 2) C 5- C 11 32.06 0.40 0.101 + 49. BD ( 2) C 9- C 10 69. BD*( 2) C 6- C 7 37.29 0.37 0.105 + 49. BD ( 2) C 9- C 10 236. RY ( 3) C 7 0.77 1.33 0.028 + 49. BD ( 2) C 9- C 10 347. RY ( 6) C 11 0.56 3.27 0.038 + 50. BD ( 1) C 9- H 19 68. BD*( 1) C 6- C 7 5.20 1.19 0.070 + 50. BD ( 1) C 9- H 19 71. BD*( 1) C 7-Br 8 0.73 0.75 0.021 + 50. BD ( 1) C 9- H 19 76. BD*( 1) C 10- C 11 4.11 1.21 0.063 + 50. BD ( 1) C 9- H 19 77. BD*( 1) C 10- H 20 0.80 1.06 0.026 + 50. BD ( 1) C 9- H 19 234. RY ( 1) C 7 1.36 1.99 0.047 + 50. BD ( 1) C 9- H 19 316. RY ( 1) C 10 1.58 2.30 0.054 + 51. BD ( 1) C 10- C 11 57. BD*( 1) C 2- C 3 1.47 1.14 0.037 + 51. BD ( 1) C 10- C 11 58. BD*( 1) C 2- C 11 1.55 1.22 0.039 + 51. BD ( 1) C 10- C 11 62. BD*( 1) C 4- C 5 2.78 1.15 0.050 + 51. BD ( 1) C 10- C 11 66. BD*( 1) C 5- C 11 1.77 1.31 0.043 + 51. BD ( 1) C 10- C 11 73. BD*( 1) C 9- C 10 1.27 1.32 0.037 + 51. BD ( 1) C 10- C 11 75. BD*( 1) C 9- H 19 2.56 1.17 0.049 + 51. BD ( 1) C 10- C 11 77. BD*( 1) C 10- H 20 0.55 1.17 0.023 + 51. BD ( 1) C 10- C 11 104. RY ( 1) C 2 0.95 2.28 0.041 + 51. BD ( 1) C 10- C 11 182. RY ( 1) C 5 1.16 2.51 0.048 + 51. BD ( 1) C 10- C 11 290. RY ( 1) C 9 0.51 2.15 0.029 + 51. BD ( 1) C 10- C 11 291. RY ( 2) C 9 1.29 1.95 0.045 + 52. BD ( 1) C 10- H 20 66. BD*( 1) C 5- C 11 5.28 1.20 0.071 + 52. BD ( 1) C 10- H 20 72. BD*( 1) C 7- C 9 4.50 1.18 0.065 + 52. BD ( 1) C 10- H 20 75. BD*( 1) C 9- H 19 0.81 1.06 0.026 + 52. BD ( 1) C 10- H 20 290. RY ( 1) C 9 1.04 2.04 0.041 + 52. BD ( 1) C 10- H 20 342. RY ( 1) C 11 1.87 2.02 0.055 + + + NATURAL BOND ORBITALS (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + =============================================================================== + Molecular unit 1 (C10H9Br) + ------ Lewis -------------------------------------- + 1. CR ( 1) C 1 1.99999 -10.27635 + 2. CR ( 1) C 2 1.99999 -10.30234 + 3. CR ( 1) C 3 1.99999 -10.29283 + 4. CR ( 1) C 4 1.99999 -10.29631 + 5. CR ( 1) C 5 1.99999 -10.30442 + 6. CR ( 1) C 6 1.99999 -10.30084 + 7. CR ( 1) C 7 1.99999 -10.34890 + 8. CR ( 1)Br 8 2.00000 -468.39651 + 9. CR ( 2)Br 8 2.00000 -71.71171 + 10. CR ( 3)Br 8 1.99999 -14.51398 + 11. CR ( 4)Br 8 2.00000 -41.73107 + 12. CR ( 5)Br 8 2.00000 -21.37564 + 13. CR ( 6)Br 8 2.00000 -41.72393 + 14. CR ( 7)Br 8 2.00000 -21.36797 + 15. CR ( 8)Br 8 2.00000 -41.72402 + 16. CR ( 9)Br 8 2.00000 -21.36806 + 17. CR (10)Br 8 1.99999 -2.73966 + 18. CR (11)Br 8 1.99999 -2.73973 + 19. CR (12)Br 8 2.00000 -2.73062 + 20. CR (13)Br 8 1.99999 -2.73985 + 21. CR (14)Br 8 1.99999 -2.73378 + 22. CR ( 1) C 9 1.99999 -10.30092 + 23. CR ( 1) C 10 1.99999 -10.30101 + 24. CR ( 1) C 11 1.99999 -10.29810 + 25. LP ( 1)Br 8 1.99174 -0.75262 72(v),68(v),234(v) + 26. LP ( 2)Br 8 1.97284 -0.36769 68(v),72(v),235(v),65(r) + 73(r) + 27. LP ( 3)Br 8 1.94165 -0.36490 69(v),236(v) + 28. BD ( 1) C 1- C 2 1.98934 -0.71870 342(v),58(g),66(v),57(g) + 343(v),130(v),56(g),59(v) + 55(g) + 29. BD ( 2) C 1- C 2 1.93999 -0.35037 67(v),60(v),61(v),344(v) + 30. BD ( 1) C 1- H 12 1.98175 -0.56768 57(v),104(v),105(v),53(g) + 31. BD ( 1) C 1- H 13 1.98317 -0.56692 58(v),104(v),53(g),57(v) + 32. BD ( 1) C 2- C 3 1.97648 -0.61674 76(v),55(v),64(v),53(g) + 343(v),78(v),56(v),62(v) + 79(v),342(v),65(r) + 33. BD ( 1) C 2- C 11 1.97143 -0.63977 65(v),56(v),73(v),182(v) + 316(v),78(v),61(v),53(g) + 76(g),66(g),130(v),55(v) + 34. BD ( 1) C 3- C 4 1.98217 -0.60178 65(v),53(v),183(v),58(v) + 105(v),66(v) + 35. BD ( 1) C 3- H 14 1.97108 -0.55286 54(v),63(v),64(v),58(v) + 36. BD ( 1) C 3- H 15 1.98135 -0.55979 58(v),54(v),62(v),63(v) + 106(v) + 37. BD ( 1) C 4- C 5 1.97920 -0.62664 76(v),68(v),61(v),343(v) + 57(v),208(v),65(g),70(v) + 38. BD ( 1) C 4- H 16 1.97210 -0.55689 67(v),60(v),66(v),61(v) + 39. BD ( 1) C 4- H 17 1.97999 -0.56187 67(v),66(v),57(v),60(v) + 184(v) + 40. BD ( 1) C 5- C 6 1.97428 -0.69425 71(v),58(v),68(g),343(v) + 66(g),70(g),234(v),156(v) + 59(v),62(g),235(v) + 41. BD ( 1) C 5- C 11 1.97205 -0.67184 53(v),70(v),77(v),76(g) + 209(v),65(g),104(v),58(g) + 316(v),64(v),317(v),156(v) + 42. BD ( 2) C 5- C 11 1.61296 -0.30353 69(v),74(v),54(v),63(v) + 64(v),318(v),210(v),106(v) + 43. BD ( 1) C 6- C 7 1.98230 -0.71386 62(v),75(v),182(v),65(g) + 290(v),72(g),70(g) + 44. BD ( 2) C 6- C 7 1.69000 -0.33246 67(v),74(v),292(v),260(v) + 45. BD ( 1) C 6- H 18 1.97879 -0.57773 66(v),72(v),182(v),234(v) + 71(v) + 46. BD ( 1) C 7-Br 8 1.98363 -0.63792 65(v),73(v),208(v),290(v) + 70(v),75(v) + 47. BD ( 1) C 7- C 9 1.98394 -0.71417 70(v),77(v),208(v),316(v) + 73(g),68(g),75(g) + 48. BD ( 1) C 9- C 10 1.97498 -0.69118 71(v),58(v),342(v),72(g) + 76(g),234(v),75(g),77(g) + 49. BD ( 2) C 9- C 10 1.67553 -0.31697 69(v),67(v),236(v),347(v) + 50. BD ( 1) C 9- H 19 1.97911 -0.57706 68(v),76(v),316(v),234(v) + 77(v),71(v) + 51. BD ( 1) C 10- C 11 1.97902 -0.68857 62(v),75(v),66(g),58(g) + 57(v),291(v),73(g),182(v) + 104(v),77(g),290(v) + 52. BD ( 1) C 10- H 20 1.97896 -0.57700 66(v),72(v),342(v),290(v) + 75(v) + ------ non-Lewis ---------------------------------- + 53. BD*( 1) C 1- C 2 0.01158 0.72027 + 54. BD*( 2) C 1- C 2 0.08799 0.12138 + 55. BD*( 1) C 1- H 12 0.00892 0.49581 + 56. BD*( 1) C 1- H 13 0.00831 0.49706 + 57. BD*( 1) C 2- C 3 0.02361 0.45597 + 58. BD*( 1) C 2- C 11 0.03304 0.53151 + 59. BD*( 1) C 3- C 4 0.00606 0.41076 + 60. BD*( 1) C 3- H 14 0.01407 0.43784 + 61. BD*( 1) C 3- H 15 0.01001 0.45041 + 62. BD*( 1) C 4- C 5 0.01832 0.46137 + 63. BD*( 1) C 4- H 16 0.01596 0.43723 + 64. BD*( 1) C 4- H 17 0.01203 0.44596 + 65. BD*( 1) C 5- C 6 0.02108 0.63774 + 66. BD*( 1) C 5- C 11 0.02568 0.62151 + 67. BD*( 2) C 5- C 11 0.36397 0.08426 + 68. BD*( 1) C 6- C 7 0.02580 0.60823 + 69. BD*( 2) C 6- C 7 0.38360 0.05674 + 70. BD*( 1) C 6- H 18 0.01512 0.47381 + 71. BD*( 1) C 7-Br 8 0.02965 0.17111 + 72. BD*( 1) C 7- C 9 0.02718 0.60176 + 73. BD*( 1) C 9- C 10 0.01332 0.63281 + 74. BD*( 2) C 9- C 10 0.31203 0.07406 + 75. BD*( 1) C 9- H 19 0.01323 0.47972 + 76. BD*( 1) C 10- C 11 0.02092 0.63452 + 77. BD*( 1) C 10- H 20 0.01363 0.48450 + 78. RY ( 1) C 1 0.00202 1.44998 + 79. RY ( 2) C 1 0.00114 1.55823 + 80. RY ( 3) C 1 0.00068 0.62162 + 81. RY ( 4) C 1 0.00011 1.52365 + 82. RY ( 5) C 1 0.00008 1.13706 + 83. RY ( 6) C 1 0.00006 2.05518 + 84. RY ( 7) C 1 0.00004 2.37421 + 85. RY ( 8) C 1 0.00002 2.80073 + 86. RY ( 9) C 1 0.00001 1.94581 + 87. RY (10) C 1 0.00001 1.92222 + 88. RY (11) C 1 0.00000 1.69772 + 89. RY (12) C 1 0.00000 4.36473 + 90. RY (13) C 1 0.00000 1.66745 + 91. RY (14) C 1 0.00000 2.88219 + 92. RY (15) C 1 0.00000 3.10079 + 93. RY (16) C 1 0.00000 9.28960 + 94. RY (17) C 1 0.00000 3.12628 + 95. RY (18) C 1 0.00000 3.41505 + 96. RY (19) C 1 0.00000 6.61200 + 97. RY (20) C 1 0.00000 3.07013 + 98. RY (21) C 1 0.00000 3.08713 + 99. RY (22) C 1 0.00000 4.90437 + 100. RY (23) C 1 0.00000 4.78382 + 101. RY (24) C 1 0.00000 3.04540 + 102. RY (25) C 1 0.00000 3.53046 + 103. RY (26) C 1 0.00000 3.72078 + 104. RY ( 1) C 2 0.00393 1.59072 + 105. RY ( 2) C 2 0.00265 1.41266 + 106. RY ( 3) C 2 0.00172 1.21584 + 107. RY ( 4) C 2 0.00089 2.43087 + 108. RY ( 5) C 2 0.00038 3.17534 + 109. RY ( 6) C 2 0.00029 3.32144 + 110. RY ( 7) C 2 0.00017 2.85275 + 111. RY ( 8) C 2 0.00008 3.54678 + 112. RY ( 9) C 2 0.00006 2.18977 + 113. RY (10) C 2 0.00006 3.22162 + 114. RY (11) C 2 0.00004 2.74403 + 115. RY (12) C 2 0.00002 2.85933 + 116. RY (13) C 2 0.00002 3.02016 + 117. RY (14) C 2 0.00001 2.79697 + 118. RY (15) C 2 0.00001 1.92000 + 119. RY (16) C 2 0.00000 3.41174 + 120. RY (17) C 2 0.00000 2.62021 + 121. RY (18) C 2 0.00000 2.42844 + 122. RY (19) C 2 0.00000 4.66956 + 123. RY (20) C 2 0.00000 3.62879 + 124. RY (21) C 2 0.00000 7.11349 + 125. RY (22) C 2 0.00000 3.47944 + 126. RY (23) C 2 0.00000 5.20664 + 127. RY (24) C 2 0.00000 8.38458 + 128. RY (25) C 2 0.00000 4.14003 + 129. RY (26) C 2 0.00000 6.38092 + 130. RY ( 1) C 3 0.00218 1.23777 + 131. RY ( 2) C 3 0.00119 1.30927 + 132. RY ( 3) C 3 0.00060 1.29432 + 133. RY ( 4) C 3 0.00035 2.00744 + 134. RY ( 5) C 3 0.00023 2.03095 + 135. RY ( 6) C 3 0.00017 2.31287 + 136. RY ( 7) C 3 0.00014 1.99987 + 137. RY ( 8) C 3 0.00011 2.02106 + 138. RY ( 9) C 3 0.00005 2.87727 + 139. RY (10) C 3 0.00004 2.39678 + 140. RY (11) C 3 0.00001 1.99811 + 141. RY (12) C 3 0.00001 2.92909 + 142. RY (13) C 3 0.00001 3.13489 + 143. RY (14) C 3 0.00001 2.17872 + 144. RY (15) C 3 0.00000 4.16289 + 145. RY (16) C 3 0.00000 4.22888 + 146. RY (17) C 3 0.00000 2.85225 + 147. RY (18) C 3 0.00000 3.31228 + 148. RY (19) C 3 0.00000 2.77658 + 149. RY (20) C 3 0.00000 11.52711 + 150. RY (21) C 3 0.00000 3.78129 + 151. RY (22) C 3 0.00000 5.51835 + 152. RY (23) C 3 0.00000 3.55947 + 153. RY (24) C 3 0.00000 3.37997 + 154. RY (25) C 3 0.00000 4.28351 + 155. RY (26) C 3 0.00000 6.23685 + 156. RY ( 1) C 4 0.00182 1.36052 + 157. RY ( 2) C 4 0.00108 1.32774 + 158. RY ( 3) C 4 0.00060 1.55977 + 159. RY ( 4) C 4 0.00038 2.12799 + 160. RY ( 5) C 4 0.00024 2.06033 + 161. RY ( 6) C 4 0.00015 2.14657 + 162. RY ( 7) C 4 0.00009 2.40029 + 163. RY ( 8) C 4 0.00008 1.89365 + 164. RY ( 9) C 4 0.00006 2.26500 + 165. RY (10) C 4 0.00004 3.05436 + 166. RY (11) C 4 0.00002 2.05819 + 167. RY (12) C 4 0.00001 2.81186 + 168. RY (13) C 4 0.00001 2.95041 + 169. RY (14) C 4 0.00001 3.09728 + 170. RY (15) C 4 0.00000 3.09551 + 171. RY (16) C 4 0.00000 3.12233 + 172. RY (17) C 4 0.00000 3.34432 + 173. RY (18) C 4 0.00000 2.66455 + 174. RY (19) C 4 0.00000 9.23444 + 175. RY (20) C 4 0.00000 9.97233 + 176. RY (21) C 4 0.00000 4.10036 + 177. RY (22) C 4 0.00000 2.93796 + 178. RY (23) C 4 0.00000 3.82378 + 179. RY (24) C 4 0.00000 4.13373 + 180. RY (25) C 4 0.00000 5.09965 + 181. RY (26) C 4 0.00000 2.93314 + 182. RY ( 1) C 5 0.00437 1.81740 + 183. RY ( 2) C 5 0.00233 1.36843 + 184. RY ( 3) C 5 0.00163 0.97785 + 185. RY ( 4) C 5 0.00064 1.91516 + 186. RY ( 5) C 5 0.00048 2.86626 + 187. RY ( 6) C 5 0.00034 3.05697 + 188. RY ( 7) C 5 0.00032 3.15553 + 189. RY ( 8) C 5 0.00022 3.03764 + 190. RY ( 9) C 5 0.00015 2.35858 + 191. RY (10) C 5 0.00013 2.54958 + 192. RY (11) C 5 0.00007 2.46486 + 193. RY (12) C 5 0.00005 3.48117 + 194. RY (13) C 5 0.00004 3.54134 + 195. RY (14) C 5 0.00003 2.74315 + 196. RY (15) C 5 0.00001 2.27496 + 197. RY (16) C 5 0.00001 3.10586 + 198. RY (17) C 5 0.00001 3.38669 + 199. RY (18) C 5 0.00000 3.12898 + 200. RY (19) C 5 0.00000 3.67712 + 201. RY (20) C 5 0.00000 3.91388 + 202. RY (21) C 5 0.00000 3.38971 + 203. RY (22) C 5 0.00000 5.29236 + 204. RY (23) C 5 0.00000 3.83676 + 205. RY (24) C 5 0.00000 3.52909 + 206. RY (25) C 5 0.00000 9.39004 + 207. RY (26) C 5 0.00000 9.63644 + 208. RY ( 1) C 6 0.00472 1.41298 + 209. RY ( 2) C 6 0.00239 1.31834 + 210. RY ( 3) C 6 0.00132 0.66333 + 211. RY ( 4) C 6 0.00085 1.87415 + 212. RY ( 5) C 6 0.00034 2.57030 + 213. RY ( 6) C 6 0.00033 2.12112 + 214. RY ( 7) C 6 0.00022 2.49716 + 215. RY ( 8) C 6 0.00014 1.83723 + 216. RY ( 9) C 6 0.00010 2.00841 + 217. RY (10) C 6 0.00005 3.09196 + 218. RY (11) C 6 0.00003 2.28630 + 219. RY (12) C 6 0.00003 3.67376 + 220. RY (13) C 6 0.00001 2.83470 + 221. RY (14) C 6 0.00001 2.95138 + 222. RY (15) C 6 0.00001 2.64119 + 223. RY (16) C 6 0.00000 3.35401 + 224. RY (17) C 6 0.00000 3.04950 + 225. RY (18) C 6 0.00000 3.36702 + 226. RY (19) C 6 0.00000 13.16052 + 227. RY (20) C 6 0.00000 3.35805 + 228. RY (21) C 6 0.00000 3.28070 + 229. RY (22) C 6 0.00000 3.14305 + 230. RY (23) C 6 0.00000 4.40233 + 231. RY (24) C 6 0.00000 3.17321 + 232. RY (25) C 6 0.00000 7.92117 + 233. RY (26) C 6 0.00000 3.16574 + 234. RY ( 1) C 7 0.00510 1.41422 + 235. RY ( 2) C 7 0.00463 1.14101 + 236. RY ( 3) C 7 0.00270 1.00894 + 237. RY ( 4) C 7 0.00061 1.04150 + 238. RY ( 5) C 7 0.00053 1.78202 + 239. RY ( 6) C 7 0.00052 2.60821 + 240. RY ( 7) C 7 0.00027 1.36191 + 241. RY ( 8) C 7 0.00026 3.11398 + 242. RY ( 9) C 7 0.00024 3.21890 + 243. RY (10) C 7 0.00008 2.21112 + 244. RY (11) C 7 0.00003 2.79320 + 245. RY (12) C 7 0.00001 2.50906 + 246. RY (13) C 7 0.00001 3.03502 + 247. RY (14) C 7 0.00001 2.29922 + 248. RY (15) C 7 0.00000 2.52521 + 249. RY (16) C 7 0.00000 3.86249 + 250. RY (17) C 7 0.00000 3.39152 + 251. RY (18) C 7 0.00000 2.46284 + 252. RY (19) C 7 0.00000 3.71117 + 253. RY (20) C 7 0.00000 5.85371 + 254. RY (21) C 7 0.00000 10.06468 + 255. RY (22) C 7 0.00000 7.55074 + 256. RY (23) C 7 0.00000 3.50506 + 257. RY (24) C 7 0.00000 3.21346 + 258. RY (25) C 7 0.00000 3.38805 + 259. RY (26) C 7 0.00000 3.32460 + 260. RY ( 1)Br 8 0.00332 0.75090 + 261. RY ( 2)Br 8 0.00119 1.01490 + 262. RY ( 3)Br 8 0.00022 0.83597 + 263. RY ( 4)Br 8 0.00017 1.00455 + 264. RY ( 5)Br 8 0.00012 0.51712 + 265. RY ( 6)Br 8 0.00004 1.22040 + 266. RY ( 7)Br 8 0.00002 1.16781 + 267. RY ( 8)Br 8 0.00001 1.46985 + 268. RY ( 9)Br 8 0.00001 0.99397 + 269. RY (10)Br 8 0.00001 1.40772 + 270. RY (11)Br 8 0.00000 3.56694 + 271. RY (12)Br 8 0.00000 2.06075 + 272. RY (13)Br 8 0.00000 2.44458 + 273. RY (14)Br 8 0.00000 1.81732 + 274. RY (15)Br 8 0.00000 2.31497 + 275. RY (16)Br 8 0.00000 2.98922 + 276. RY (17)Br 8 0.00000 1.68111 + 277. RY (18)Br 8 0.00000 4.81288 + 278. RY (19)Br 8 0.00000 3.03736 + 279. RY (20)Br 8 0.00000 1.94496 + 280. RY (21)Br 8 0.00000 1.54662 + 281. RY (22)Br 8 0.00000 2.78139 + 282. RY (23)Br 8 0.00000 2.28949 + 283. RY (24)Br 8 0.00000 3.81430 + 284. RY (25)Br 8 0.00000 2.58828 + 285. RY (26)Br 8 0.00000 3.75955 + 286. RY (27)Br 8 0.00000 2.68725 + 287. RY (28)Br 8 0.00000 1.73652 + 288. RY (29)Br 8 0.00000 2.45763 + 289. RY (30)Br 8 0.00000 2.26163 + 290. RY ( 1) C 9 0.00459 1.45859 + 291. RY ( 2) C 9 0.00198 1.26525 + 292. RY ( 3) C 9 0.00140 0.66901 + 293. RY ( 4) C 9 0.00077 1.67312 + 294. RY ( 5) C 9 0.00039 2.48356 + 295. RY ( 6) C 9 0.00033 1.84027 + 296. RY ( 7) C 9 0.00015 2.50081 + 297. RY ( 8) C 9 0.00013 1.84547 + 298. RY ( 9) C 9 0.00006 3.09141 + 299. RY (10) C 9 0.00005 2.66718 + 300. RY (11) C 9 0.00001 3.42026 + 301. RY (12) C 9 0.00001 1.74144 + 302. RY (13) C 9 0.00000 3.51102 + 303. RY (14) C 9 0.00000 2.64658 + 304. RY (15) C 9 0.00000 3.33786 + 305. RY (16) C 9 0.00000 9.08535 + 306. RY (17) C 9 0.00000 6.64111 + 307. RY (18) C 9 0.00000 3.62731 + 308. RY (19) C 9 0.00000 3.71821 + 309. RY (20) C 9 0.00000 3.78864 + 310. RY (21) C 9 0.00000 3.80144 + 311. RY (22) C 9 0.00000 3.31338 + 312. RY (23) C 9 0.00000 2.51891 + 313. RY (24) C 9 0.00000 7.90362 + 314. RY (25) C 9 0.00000 3.02015 + 315. RY (26) C 9 0.00000 3.29050 + 316. RY ( 1) C 10 0.00403 1.72411 + 317. RY ( 2) C 10 0.00159 1.46019 + 318. RY ( 3) C 10 0.00102 0.62516 + 319. RY ( 4) C 10 0.00066 1.66100 + 320. RY ( 5) C 10 0.00036 3.02309 + 321. RY ( 6) C 10 0.00031 3.25703 + 322. RY ( 7) C 10 0.00014 2.48036 + 323. RY ( 8) C 10 0.00011 1.75466 + 324. RY ( 9) C 10 0.00008 2.11322 + 325. RY (10) C 10 0.00003 2.47383 + 326. RY (11) C 10 0.00002 3.18392 + 327. RY (12) C 10 0.00001 1.79804 + 328. RY (13) C 10 0.00001 3.21814 + 329. RY (14) C 10 0.00001 2.91969 + 330. RY (15) C 10 0.00000 2.99417 + 331. RY (16) C 10 0.00000 1.59288 + 332. RY (17) C 10 0.00000 2.78761 + 333. RY (18) C 10 0.00000 3.14440 + 334. RY (19) C 10 0.00000 11.85038 + 335. RY (20) C 10 0.00000 4.15200 + 336. RY (21) C 10 0.00000 3.04980 + 337. RY (22) C 10 0.00000 3.63821 + 338. RY (23) C 10 0.00000 5.82792 + 339. RY (24) C 10 0.00000 4.61218 + 340. RY (25) C 10 0.00000 6.89671 + 341. RY (26) C 10 0.00000 3.33691 + 342. RY ( 1) C 11 0.00595 1.44019 + 343. RY ( 2) C 11 0.00350 1.60029 + 344. RY ( 3) C 11 0.00159 0.87709 + 345. RY ( 4) C 11 0.00072 1.51762 + 346. RY ( 5) C 11 0.00044 2.32087 + 347. RY ( 6) C 11 0.00037 2.95233 + 348. RY ( 7) C 11 0.00036 2.55341 + 349. RY ( 8) C 11 0.00029 3.51693 + 350. RY ( 9) C 11 0.00016 2.05137 + 351. RY (10) C 11 0.00012 3.64210 + 352. RY (11) C 11 0.00008 2.37865 + 353. RY (12) C 11 0.00007 2.93342 + 354. RY (13) C 11 0.00005 2.37091 + 355. RY (14) C 11 0.00002 4.00566 + 356. RY (15) C 11 0.00002 4.08951 + 357. RY (16) C 11 0.00001 3.02254 + 358. RY (17) C 11 0.00001 3.73279 + 359. RY (18) C 11 0.00000 3.34497 + 360. RY (19) C 11 0.00000 3.62998 + 361. RY (20) C 11 0.00000 10.82313 + 362. RY (21) C 11 0.00000 3.75913 + 363. RY (22) C 11 0.00000 4.87784 + 364. RY (23) C 11 0.00000 3.23035 + 365. RY (24) C 11 0.00000 3.47685 + 366. RY (25) C 11 0.00000 3.70441 + 367. RY (26) C 11 0.00000 8.61528 + 368. RY ( 1) H 12 0.00062 0.80896 + 369. RY ( 2) H 12 0.00016 2.17720 + 370. RY ( 3) H 12 0.00009 1.94393 + 371. RY ( 4) H 12 0.00003 2.38883 + 372. RY ( 5) H 12 0.00000 3.03001 + 373. RY ( 1) H 13 0.00050 0.93985 + 374. RY ( 2) H 13 0.00015 2.17968 + 375. RY ( 3) H 13 0.00009 1.72392 + 376. RY ( 4) H 13 0.00002 2.39611 + 377. RY ( 5) H 13 0.00000 3.03327 + 378. RY ( 1) H 14 0.00061 0.90969 + 379. RY ( 2) H 14 0.00012 2.41348 + 380. RY ( 3) H 14 0.00006 2.29162 + 381. RY ( 4) H 14 0.00001 2.55985 + 382. RY ( 5) H 14 0.00001 2.34854 + 383. RY ( 1) H 15 0.00046 0.86861 + 384. RY ( 2) H 15 0.00012 2.42348 + 385. RY ( 3) H 15 0.00006 2.37954 + 386. RY ( 4) H 15 0.00002 2.39244 + 387. RY ( 5) H 15 0.00001 2.43370 + 388. RY ( 1) H 16 0.00070 0.86697 + 389. RY ( 2) H 16 0.00012 2.43326 + 390. RY ( 3) H 16 0.00006 2.36165 + 391. RY ( 4) H 16 0.00002 2.44289 + 392. RY ( 5) H 16 0.00000 2.43594 + 393. RY ( 1) H 17 0.00045 0.92937 + 394. RY ( 2) H 17 0.00012 2.42560 + 395. RY ( 3) H 17 0.00006 2.37832 + 396. RY ( 4) H 17 0.00002 2.33497 + 397. RY ( 5) H 17 0.00000 2.45246 + 398. RY ( 1) H 18 0.00078 0.66588 + 399. RY ( 2) H 18 0.00012 2.22271 + 400. RY ( 3) H 18 0.00010 2.16820 + 401. RY ( 4) H 18 0.00007 2.51317 + 402. RY ( 5) H 18 0.00001 3.06145 + 403. RY ( 1) H 19 0.00055 0.61980 + 404. RY ( 2) H 19 0.00012 2.20656 + 405. RY ( 3) H 19 0.00010 2.12827 + 406. RY ( 4) H 19 0.00007 2.54569 + 407. RY ( 5) H 19 0.00001 3.02776 + 408. RY ( 1) H 20 0.00054 0.77502 + 409. RY ( 2) H 20 0.00012 2.18999 + 410. RY ( 3) H 20 0.00010 2.03531 + 411. RY ( 4) H 20 0.00006 2.60245 + 412. RY ( 5) H 20 0.00001 3.05933 + ------------------------------- + Total Lewis 102.37965 ( 98.4420%) + Valence non-Lewis 1.51512 ( 1.4568%) + Rydberg non-Lewis 0.10523 ( 0.1012%) + ------------------------------- + Total unit 1 104.00000 (100.0000%) + Charge unit 1 0.00000 + + $CHOOSE + LONE 8 3 END + BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 11 S 3 4 S 3 14 S 3 15 S 4 5 S 4 16 + S 4 17 S 5 6 D 5 11 D 6 7 S 6 18 S 7 8 S 7 9 D 9 10 S 9 19 S 10 11 + S 10 20 END + $END + + + Checkpoint NBOs sorted by occupancy: + + Sort Occ Energy Orig Label + ----------------------------------------------------------- + 1. 2.00000 -468.39651 8. CR ( 1)Br 8 + 2. 2.00000 -71.71171 9. CR ( 2)Br 8 + 3. 2.00000 -41.73107 11. CR ( 4)Br 8 + 4. 2.00000 -41.72393 13. CR ( 6)Br 8 + 5. 2.00000 -21.36797 14. CR ( 7)Br 8 + 6. 2.00000 -41.72402 15. CR ( 8)Br 8 + 7. 2.00000 -21.36806 16. CR ( 9)Br 8 + 8. 2.00000 -21.37564 12. CR ( 5)Br 8 + 9. 2.00000 -2.73062 19. CR (12)Br 8 + 10. 1.99999 -2.73973 18. CR (11)Br 8 + 11. 1.99999 -2.73378 21. CR (14)Br 8 + 12. 1.99999 -2.73966 17. CR (10)Br 8 + 13. 1.99999 -10.27635 1. CR ( 1) C 1 + 14. 1.99999 -10.29283 3. CR ( 1) C 3 + 15. 1.99999 -10.29631 4. CR ( 1) C 4 + 16. 1.99999 -10.30084 6. CR ( 1) C 6 + 17. 1.99999 -10.34890 7. CR ( 1) C 7 + 18. 1.99999 -10.30092 22. CR ( 1) C 9 + 19. 1.99999 -10.30101 23. CR ( 1) C 10 + 20. 1.99999 -10.30234 2. CR ( 1) C 2 + 21. 1.99999 -10.30442 5. CR ( 1) C 5 + 22. 1.99999 -14.51398 10. CR ( 3)Br 8 + 23. 1.99999 -2.73985 20. CR (13)Br 8 + 24. 1.99999 -10.29810 24. CR ( 1) C 11 + 25. 1.99174 -0.75262 25. LP ( 1)Br 8 + 26. 1.98934 -0.71870 28. BD ( 1) C 1- C 2 + 27. 1.98394 -0.71417 47. BD ( 1) C 7- C 9 + 28. 1.98363 -0.63792 46. BD ( 1) C 7-Br 8 + 29. 1.98317 -0.56692 31. BD ( 1) C 1- H 13 + 30. 1.98230 -0.71386 43. BD ( 1) C 6- C 7 + 31. 1.98217 -0.60178 34. BD ( 1) C 3- C 4 + 32. 1.98175 -0.56768 30. BD ( 1) C 1- H 12 + 33. 1.98135 -0.55979 36. BD ( 1) C 3- H 15 + 34. 1.97999 -0.56187 39. BD ( 1) C 4- H 17 + 35. 1.97920 -0.62664 37. BD ( 1) C 4- C 5 + 36. 1.97911 -0.57706 50. BD ( 1) C 9- H 19 + 37. 1.97902 -0.68857 51. BD ( 1) C 10- C 11 + 38. 1.97896 -0.57700 52. BD ( 1) C 10- H 20 + 39. 1.97879 -0.57773 45. BD ( 1) C 6- H 18 + 40. 1.97648 -0.61674 32. BD ( 1) C 2- C 3 + 41. 1.97498 -0.69118 48. BD ( 1) C 9- C 10 + 42. 1.97428 -0.69425 40. BD ( 1) C 5- C 6 + 43. 1.97284 -0.36769 26. LP ( 2)Br 8 + 44. 1.97210 -0.55689 38. BD ( 1) C 4- H 16 + 45. 1.97205 -0.67184 41. BD ( 1) C 5- C 11 + 46. 1.97143 -0.63977 33. BD ( 1) C 2- C 11 + 47. 1.97108 -0.55286 35. BD ( 1) C 3- H 14 + 48. 1.94165 -0.36490 27. LP ( 3)Br 8 + 49. 1.93999 -0.35037 29. BD ( 2) C 1- C 2 + 50. 1.69000 -0.33246 44. BD ( 2) C 6- C 7 + 51. 1.67553 -0.31697 49. BD ( 2) C 9- C 10 + 52. 1.61296 -0.30353 42. BD ( 2) C 5- C 11 + 53. 0.38360 0.05674 69. BD*( 2) C 6- C 7 + 54. 0.36397 0.08426 67. BD*( 2) C 5- C 11 + 55. 0.31203 0.07406 74. BD*( 2) C 9- C 10 + 56. 0.08799 0.12138 54. BD*( 2) C 1- C 2 + 57. 0.03304 0.53151 58. BD*( 1) C 2- C 11 + 58. 0.02965 0.17111 71. BD*( 1) C 7-Br 8 + 59. 0.02718 0.60176 72. BD*( 1) C 7- C 9 + 60. 0.02580 0.60823 68. BD*( 1) C 6- C 7 + 61. 0.02568 0.62151 66. BD*( 1) C 5- C 11 + 62. 0.02361 0.45597 57. BD*( 1) C 2- C 3 + 63. 0.02108 0.63774 65. BD*( 1) C 5- C 6 + 64. 0.02092 0.63452 76. BD*( 1) C 10- C 11 + 65. 0.01832 0.46137 62. BD*( 1) C 4- C 5 + 66. 0.01596 0.43723 63. BD*( 1) C 4- H 16 + 67. 0.01512 0.47381 70. BD*( 1) C 6- H 18 + 68. 0.01407 0.43784 60. BD*( 1) C 3- H 14 + 69. 0.01363 0.48450 77. BD*( 1) C 10- H 20 + 70. 0.01332 0.63281 73. BD*( 1) C 9- C 10 + 71. 0.01323 0.47972 75. BD*( 1) C 9- H 19 + 72. 0.01203 0.44596 64. BD*( 1) C 4- H 17 + 73. 0.01158 0.72027 53. BD*( 1) C 1- C 2 + 74. 0.01001 0.45041 61. BD*( 1) C 3- H 15 + 75. 0.00892 0.49581 55. BD*( 1) C 1- H 12 + 76. 0.00831 0.49706 56. BD*( 1) C 1- H 13 + 77. 0.00606 0.41076 59. BD*( 1) C 3- C 4 + 78. 0.00595 1.44019 342. RY ( 1) C 11 + 79. 0.00510 1.41422 234. RY ( 1) C 7 + 80. 0.00472 1.41298 208. RY ( 1) C 6 + 81. 0.00463 1.14101 235. RY ( 2) C 7 + 82. 0.00459 1.45859 290. RY ( 1) C 9 + 83. 0.00437 1.81740 182. RY ( 1) C 5 + 84. 0.00403 1.72411 316. RY ( 1) C 10 + 85. 0.00393 1.59072 104. RY ( 1) C 2 + 86. 0.00350 1.60029 343. RY ( 2) C 11 + 87. 0.00332 0.75090 260. RY ( 1)Br 8 + 88. 0.00270 1.00894 236. RY ( 3) C 7 + 89. 0.00265 1.41266 105. RY ( 2) C 2 + 90. 0.00239 1.31834 209. RY ( 2) C 6 + 91. 0.00233 1.36843 183. RY ( 2) C 5 + 92. 0.00218 1.23777 130. RY ( 1) C 3 + 93. 0.00202 1.44998 78. RY ( 1) C 1 + 94. 0.00198 1.26525 291. RY ( 2) C 9 + 95. 0.00182 1.36052 156. RY ( 1) C 4 + 96. 0.00172 1.21584 106. RY ( 3) C 2 + 97. 0.00163 0.97785 184. RY ( 3) C 5 + 98. 0.00159 0.87709 344. RY ( 3) C 11 + 99. 0.00159 1.46019 317. RY ( 2) C 10 + 100. 0.00140 0.66901 292. RY ( 3) C 9 + 101. 0.00132 0.66333 210. RY ( 3) C 6 + 102. 0.00119 1.30927 131. RY ( 2) C 3 + 103. 0.00119 1.01490 261. RY ( 2)Br 8 + 104. 0.00114 1.55823 79. RY ( 2) C 1 + 105. 0.00108 1.32774 157. RY ( 2) C 4 + 106. 0.00102 0.62516 318. RY ( 3) C 10 + 107. 0.00089 2.43087 107. RY ( 4) C 2 + 108. 0.00085 1.87415 211. RY ( 4) C 6 + 109. 0.00078 0.66588 398. RY ( 1) H 18 + 110. 0.00077 1.67312 293. RY ( 4) C 9 + 111. 0.00072 1.51762 345. RY ( 4) C 11 + 112. 0.00070 0.86697 388. RY ( 1) H 16 + 113. 0.00068 0.62162 80. RY ( 3) C 1 + 114. 0.00066 1.66100 319. RY ( 4) C 10 + 115. 0.00064 1.91516 185. RY ( 4) C 5 + 116. 0.00062 0.80896 368. RY ( 1) H 12 + 117. 0.00061 0.90969 378. RY ( 1) H 14 + 118. 0.00061 1.04150 237. RY ( 4) C 7 + 119. 0.00060 1.55977 158. RY ( 3) C 4 + 120. 0.00060 1.29432 132. RY ( 3) C 3 + 121. 0.00055 0.61980 403. RY ( 1) H 19 + 122. 0.00054 0.77502 408. RY ( 1) H 20 + 123. 0.00053 1.78202 238. RY ( 5) C 7 + 124. 0.00052 2.60821 239. RY ( 6) C 7 + 125. 0.00050 0.93985 373. RY ( 1) H 13 + 126. 0.00048 2.86626 186. RY ( 5) C 5 + 127. 0.00046 0.86861 383. RY ( 1) H 15 + 128. 0.00045 0.92937 393. RY ( 1) H 17 + 129. 0.00044 2.32087 346. RY ( 5) C 11 + 130. 0.00039 2.48356 294. RY ( 5) C 9 + 131. 0.00038 2.12799 159. RY ( 4) C 4 + 132. 0.00038 3.17534 108. RY ( 5) C 2 + 133. 0.00037 2.95233 347. RY ( 6) C 11 + 134. 0.00036 3.02309 320. RY ( 5) C 10 + 135. 0.00036 2.55341 348. RY ( 7) C 11 + 136. 0.00035 2.00744 133. RY ( 4) C 3 + 137. 0.00034 2.57030 212. RY ( 5) C 6 + 138. 0.00034 3.05697 187. RY ( 6) C 5 + 139. 0.00033 1.84027 295. RY ( 6) C 9 + 140. 0.00033 2.12112 213. RY ( 6) C 6 + 141. 0.00032 3.15553 188. RY ( 7) C 5 + 142. 0.00031 3.25703 321. RY ( 6) C 10 + 143. 0.00029 3.32144 109. RY ( 6) C 2 + 144. 0.00029 3.51693 349. RY ( 8) C 11 + 145. 0.00027 1.36191 240. RY ( 7) C 7 + 146. 0.00026 3.11398 241. RY ( 8) C 7 + 147. 0.00024 2.06033 160. RY ( 5) C 4 + 148. 0.00024 3.21890 242. RY ( 9) C 7 + 149. 0.00023 2.03095 134. RY ( 5) C 3 + 150. 0.00022 2.49716 214. RY ( 7) C 6 + 151. 0.00022 0.83597 262. RY ( 3)Br 8 + 152. 0.00022 3.03764 189. RY ( 8) C 5 + 153. 0.00017 1.00455 263. RY ( 4)Br 8 + 154. 0.00017 2.85275 110. RY ( 7) C 2 + 155. 0.00017 2.31287 135. RY ( 6) C 3 + 156. 0.00016 2.05137 350. RY ( 9) C 11 + 157. 0.00016 2.17720 369. RY ( 2) H 12 + 158. 0.00015 2.35858 190. RY ( 9) C 5 + 159. 0.00015 2.50081 296. RY ( 7) C 9 + 160. 0.00015 2.17968 374. RY ( 2) H 13 + 161. 0.00015 2.14657 161. RY ( 6) C 4 + 162. 0.00014 1.83723 215. RY ( 8) C 6 + 163. 0.00014 1.99987 136. RY ( 7) C 3 + 164. 0.00014 2.48036 322. RY ( 7) C 10 + 165. 0.00013 2.54958 191. RY (10) C 5 + 166. 0.00013 1.84547 297. RY ( 8) C 9 + 167. 0.00012 0.51712 264. RY ( 5)Br 8 + 168. 0.00012 2.41348 379. RY ( 2) H 14 + 169. 0.00012 2.22271 399. RY ( 2) H 18 + 170. 0.00012 2.43326 389. RY ( 2) H 16 + 171. 0.00012 3.64210 351. RY (10) C 11 + 172. 0.00012 2.42560 394. RY ( 2) H 17 + 173. 0.00012 2.18999 409. RY ( 2) H 20 + 174. 0.00012 2.42348 384. RY ( 2) H 15 + 175. 0.00012 2.20656 404. RY ( 2) H 19 + 176. 0.00011 1.75466 323. RY ( 8) C 10 + 177. 0.00011 1.52365 81. RY ( 4) C 1 + 178. 0.00011 2.02106 137. RY ( 8) C 3 + 179. 0.00010 2.00841 216. RY ( 9) C 6 + 180. 0.00010 2.16820 400. RY ( 3) H 18 + 181. 0.00010 2.12827 405. RY ( 3) H 19 + 182. 0.00010 2.03531 410. RY ( 3) H 20 + 183. 0.00009 1.94393 370. RY ( 3) H 12 + 184. 0.00009 1.72392 375. RY ( 3) H 13 + 185. 0.00009 2.40029 162. RY ( 7) C 4 + 186. 0.00008 1.13706 82. RY ( 5) C 1 + 187. 0.00008 3.54678 111. RY ( 8) C 2 + 188. 0.00008 2.37865 352. RY (11) C 11 + 189. 0.00008 1.89365 163. RY ( 8) C 4 + 190. 0.00008 2.21112 243. RY (10) C 7 + 191. 0.00008 2.11322 324. RY ( 9) C 10 + 192. 0.00007 2.46486 192. RY (11) C 5 + 193. 0.00007 2.54569 406. RY ( 4) H 19 + 194. 0.00007 2.93342 353. RY (12) C 11 + 195. 0.00007 2.51317 401. RY ( 4) H 18 + 196. 0.00006 3.09141 298. RY ( 9) C 9 + 197. 0.00006 2.18977 112. RY ( 9) C 2 + 198. 0.00006 2.37832 395. RY ( 3) H 17 + 199. 0.00006 2.60245 411. RY ( 4) H 20 + 200. 0.00006 2.26500 164. RY ( 9) C 4 + 201. 0.00006 2.37954 385. RY ( 3) H 15 + 202. 0.00006 2.36165 390. RY ( 3) H 16 + 203. 0.00006 2.05518 83. RY ( 6) C 1 + 204. 0.00006 3.22162 113. RY (10) C 2 + 205. 0.00006 2.29162 380. RY ( 3) H 14 + 206. 0.00005 3.48117 193. RY (12) C 5 + 207. 0.00005 2.87727 138. RY ( 9) C 3 + 208. 0.00005 2.66718 299. RY (10) C 9 + 209. 0.00005 2.37091 354. RY (13) C 11 + 210. 0.00005 3.09196 217. RY (10) C 6 + 211. 0.00004 2.39678 139. RY (10) C 3 + 212. 0.00004 2.37421 84. RY ( 7) C 1 + 213. 0.00004 3.54134 194. RY (13) C 5 + 214. 0.00004 3.05436 165. RY (10) C 4 + 215. 0.00004 2.74403 114. RY (11) C 2 + 216. 0.00004 1.22040 265. RY ( 6)Br 8 + 217. 0.00003 2.47383 325. RY (10) C 10 + 218. 0.00003 2.79320 244. RY (11) C 7 + 219. 0.00003 2.28630 218. RY (11) C 6 + 220. 0.00003 2.38883 371. RY ( 4) H 12 + 221. 0.00003 2.74315 195. RY (14) C 5 + 222. 0.00003 3.67376 219. RY (12) C 6 + 223. 0.00002 2.85933 115. RY (12) C 2 + 224. 0.00002 4.00566 355. RY (14) C 11 + 225. 0.00002 2.33497 396. RY ( 4) H 17 + 226. 0.00002 3.18392 326. RY (11) C 10 + 227. 0.00002 2.05819 166. RY (11) C 4 + 228. 0.00002 2.39244 386. RY ( 4) H 15 + 229. 0.00002 1.16781 266. RY ( 7)Br 8 + 230. 0.00002 3.02016 116. RY (13) C 2 + 231. 0.00002 2.39611 376. RY ( 4) H 13 + 232. 0.00002 2.44289 391. RY ( 4) H 16 + 233. 0.00002 2.80073 85. RY ( 8) C 1 + 234. 0.00001 2.83470 220. RY (13) C 6 + 235. 0.00001 1.79804 327. RY (12) C 10 + 236. 0.00002 4.08951 356. RY (15) C 11 + 237. 0.00001 2.55985 381. RY ( 4) H 14 + 238. 0.00001 1.94581 86. RY ( 9) C 1 + 239. 0.00001 2.79697 117. RY (14) C 2 + 240. 0.00001 1.99811 140. RY (11) C 3 + 241. 0.00001 2.81186 167. RY (12) C 4 + 242. 0.00001 3.42026 300. RY (11) C 9 + 243. 0.00001 2.27496 196. RY (15) C 5 + 244. 0.00001 2.95041 168. RY (13) C 4 + 245. 0.00001 3.21814 328. RY (13) C 10 + 246. 0.00001 3.10586 197. RY (16) C 5 + 247. 0.00001 1.92000 118. RY (15) C 2 + 248. 0.00001 2.95138 221. RY (14) C 6 + 249. 0.00001 2.50906 245. RY (12) C 7 + 250. 0.00001 2.92909 141. RY (12) C 3 + 251. 0.00001 3.38669 198. RY (17) C 5 + 252. 0.00001 3.03502 246. RY (13) C 7 + 253. 0.00001 1.46985 267. RY ( 8)Br 8 + 254. 0.00001 0.99397 268. RY ( 9)Br 8 + 255. 0.00001 3.02254 357. RY (16) C 11 + 256. 0.00001 3.06145 402. RY ( 5) H 18 + 257. 0.00001 1.92222 87. RY (10) C 1 + 258. 0.00001 3.13489 142. RY (13) C 3 + 259. 0.00000 1.69772 88. RY (11) C 1 + 260. 0.00000 3.41174 119. RY (16) C 2 + 261. 0.00001 2.17872 143. RY (14) C 3 + 262. 0.00001 3.09728 169. RY (14) C 4 + 263. 0.00001 2.29922 247. RY (14) C 7 + 264. 0.00000 3.09551 170. RY (15) C 4 + 265. 0.00001 2.64119 222. RY (15) C 6 + 266. 0.00001 1.40772 269. RY (10)Br 8 + 267. 0.00001 1.74144 301. RY (12) C 9 + 268. 0.00001 2.91969 329. RY (14) C 10 + 269. 0.00001 3.02776 407. RY ( 5) H 19 + 270. 0.00001 3.73279 358. RY (17) C 11 + 271. 0.00000 4.36473 89. RY (12) C 1 + 272. 0.00000 1.66745 90. RY (13) C 1 + 273. 0.00000 2.62021 120. RY (17) C 2 + 274. 0.00000 2.42844 121. RY (18) C 2 + 275. 0.00000 4.16289 144. RY (15) C 3 + 276. 0.00000 3.12233 171. RY (16) C 4 + 277. 0.00000 3.12898 199. RY (18) C 5 + 278. 0.00000 2.88219 91. RY (14) C 1 + 279. 0.00000 3.10079 92. RY (15) C 1 + 280. 0.00000 9.28960 93. RY (16) C 1 + 281. 0.00000 3.12628 94. RY (17) C 1 + 282. 0.00000 3.41505 95. RY (18) C 1 + 283. 0.00000 6.61200 96. RY (19) C 1 + 284. 0.00000 3.07013 97. RY (20) C 1 + 285. 0.00000 3.08713 98. RY (21) C 1 + 286. 0.00000 4.90437 99. RY (22) C 1 + 287. 0.00000 4.78382 100. RY (23) C 1 + 288. 0.00000 3.04540 101. RY (24) C 1 + 289. 0.00000 3.53046 102. RY (25) C 1 + 290. 0.00000 3.72078 103. RY (26) C 1 + 291. 0.00000 4.66956 122. RY (19) C 2 + 292. 0.00000 3.62879 123. RY (20) C 2 + 293. 0.00000 7.11349 124. RY (21) C 2 + 294. 0.00000 3.47944 125. RY (22) C 2 + 295. 0.00000 5.20664 126. RY (23) C 2 + 296. 0.00000 8.38458 127. RY (24) C 2 + 297. 0.00000 4.14003 128. RY (25) C 2 + 298. 0.00000 6.38092 129. RY (26) C 2 + 299. 0.00000 4.22888 145. RY (16) C 3 + 300. 0.00000 2.85225 146. RY (17) C 3 + 301. 0.00000 3.31228 147. RY (18) C 3 + 302. 0.00000 2.77658 148. RY (19) C 3 + 303. 0.00000 11.52711 149. RY (20) C 3 + 304. 0.00000 3.78129 150. RY (21) C 3 + 305. 0.00000 5.51835 151. RY (22) C 3 + 306. 0.00000 3.55947 152. RY (23) C 3 + 307. 0.00000 3.37997 153. RY (24) C 3 + 308. 0.00000 3.34432 172. RY (17) C 4 + 309. 0.00000 2.66455 173. RY (18) C 4 + 310. 0.00000 3.67712 200. RY (19) C 5 + 311. 0.00000 3.35401 223. RY (16) C 6 + 312. 0.00000 3.04950 224. RY (17) C 6 + 313. 0.00000 2.52521 248. RY (15) C 7 + 314. 0.00000 3.86249 249. RY (16) C 7 + 315. 0.00000 3.51102 302. RY (13) C 9 + 316. 0.00000 2.99417 330. RY (15) C 10 + 317. 0.00001 2.34854 382. RY ( 5) H 14 + 318. 0.00001 2.43370 387. RY ( 5) H 15 + 319. 0.00000 3.56694 270. RY (11)Br 8 + 320. 0.00000 4.28351 154. RY (25) C 3 + 321. 0.00000 6.23685 155. RY (26) C 3 + 322. 0.00000 9.23444 174. RY (19) C 4 + 323. 0.00000 9.97233 175. RY (20) C 4 + 324. 0.00000 4.10036 176. RY (21) C 4 + 325. 0.00000 2.93796 177. RY (22) C 4 + 326. 0.00000 3.82378 178. RY (23) C 4 + 327. 0.00000 4.13373 179. RY (24) C 4 + 328. 0.00000 5.09965 180. RY (25) C 4 + 329. 0.00000 2.93314 181. RY (26) C 4 + 330. 0.00000 3.91388 201. RY (20) C 5 + 331. 0.00000 3.38971 202. RY (21) C 5 + 332. 0.00000 5.29236 203. RY (22) C 5 + 333. 0.00000 3.83676 204. RY (23) C 5 + 334. 0.00000 3.52909 205. RY (24) C 5 + 335. 0.00000 9.39004 206. RY (25) C 5 + 336. 0.00000 9.63644 207. RY (26) C 5 + 337. 0.00000 3.36702 225. RY (18) C 6 + 338. 0.00000 13.16052 226. RY (19) C 6 + 339. 0.00000 3.35805 227. RY (20) C 6 + 340. 0.00000 3.28070 228. RY (21) C 6 + 341. 0.00000 3.14305 229. RY (22) C 6 + 342. 0.00000 4.40233 230. RY (23) C 6 + 343. 0.00000 3.17321 231. RY (24) C 6 + 344. 0.00000 3.39152 250. RY (17) C 7 + 345. 0.00000 2.06075 271. RY (12)Br 8 + 346. 0.00000 2.64658 303. RY (14) C 9 + 347. 0.00000 3.33786 304. RY (15) C 9 + 348. 0.00000 1.59288 331. RY (16) C 10 + 349. 0.00000 3.03001 372. RY ( 5) H 12 + 350. 0.00000 2.43594 392. RY ( 5) H 16 + 351. 0.00000 2.45246 397. RY ( 5) H 17 + 352. 0.00001 3.05933 412. RY ( 5) H 20 + 353. 0.00000 3.03327 377. RY ( 5) H 13 + 354. 0.00000 7.92117 232. RY (25) C 6 + 355. 0.00000 3.16574 233. RY (26) C 6 + 356. 0.00000 2.46284 251. RY (18) C 7 + 357. 0.00000 3.71117 252. RY (19) C 7 + 358. 0.00000 5.85371 253. RY (20) C 7 + 359. 0.00000 10.06468 254. RY (21) C 7 + 360. 0.00000 7.55074 255. RY (22) C 7 + 361. 0.00000 3.50506 256. RY (23) C 7 + 362. 0.00000 2.44458 272. RY (13)Br 8 + 363. 0.00000 1.81732 273. RY (14)Br 8 + 364. 0.00000 2.31497 274. RY (15)Br 8 + 365. 0.00000 2.98922 275. RY (16)Br 8 + 366. 0.00000 1.68111 276. RY (17)Br 8 + 367. 0.00000 3.21346 257. RY (24) C 7 + 368. 0.00000 3.38805 258. RY (25) C 7 + 369. 0.00000 3.32460 259. RY (26) C 7 + 370. 0.00000 4.81288 277. RY (18)Br 8 + 371. 0.00000 3.03736 278. RY (19)Br 8 + 372. 0.00000 1.94496 279. RY (20)Br 8 + 373. 0.00000 1.54662 280. RY (21)Br 8 + 374. 0.00000 2.78139 281. RY (22)Br 8 + 375. 0.00000 2.28949 282. RY (23)Br 8 + 376. 0.00000 3.81430 283. RY (24)Br 8 + 377. 0.00000 2.58828 284. RY (25)Br 8 + 378. 0.00000 3.75955 285. RY (26)Br 8 + 379. 0.00000 2.68725 286. RY (27)Br 8 + 380. 0.00000 1.73652 287. RY (28)Br 8 + 381. 0.00000 2.45763 288. RY (29)Br 8 + 382. 0.00000 2.26163 289. RY (30)Br 8 + 383. 0.00000 9.08535 305. RY (16) C 9 + 384. 0.00000 6.64111 306. RY (17) C 9 + 385. 0.00000 3.62731 307. RY (18) C 9 + 386. 0.00000 3.71821 308. RY (19) C 9 + 387. 0.00000 3.78864 309. RY (20) C 9 + 388. 0.00000 3.80144 310. RY (21) C 9 + 389. 0.00000 2.78761 332. RY (17) C 10 + 390. 0.00000 3.31338 311. RY (22) C 9 + 391. 0.00000 2.51891 312. RY (23) C 9 + 392. 0.00000 7.90362 313. RY (24) C 9 + 393. 0.00000 3.02015 314. RY (25) C 9 + 394. 0.00000 3.29050 315. RY (26) C 9 + 395. 0.00000 3.14440 333. RY (18) C 10 + 396. 0.00000 11.85038 334. RY (19) C 10 + 397. 0.00000 4.15200 335. RY (20) C 10 + 398. 0.00000 3.04980 336. RY (21) C 10 + 399. 0.00000 3.63821 337. RY (22) C 10 + 400. 0.00000 5.82792 338. RY (23) C 10 + 401. 0.00000 3.34497 359. RY (18) C 11 + 402. 0.00000 4.61218 339. RY (24) C 10 + 403. 0.00000 6.89671 340. RY (25) C 10 + 404. 0.00000 3.33691 341. RY (26) C 10 + 405. 0.00000 3.62998 360. RY (19) C 11 + 406. 0.00000 10.82313 361. RY (20) C 11 + 407. 0.00000 3.75913 362. RY (21) C 11 + 408. 0.00000 4.87784 363. RY (22) C 11 + 409. 0.00000 3.23035 364. RY (23) C 11 + 410. 0.00000 3.47685 365. RY (24) C 11 + 411. 0.00000 3.70441 366. RY (25) C 11 + 412. 0.00000 8.61528 367. RY (26) C 11 + + NBO analysis completed in 5.62 CPU seconds (6 wall seconds) + Maximum scratch memory used by NBO was 2112074 words (16.11 MB) + Maximum scratch memory used by G16NBO was 265892 words (2.03 MB) + + Opening RunExU unformatted file "/home/rpaton/opt/tzvp/popn/Gau-2548198.EUF" + Read unf file /home/rpaton/opt/tzvp/popn/Gau-2548198.EUF: + Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 + Title arbr79_wb97xd_popncreated by GaussianPrep + NAtoms= 20 NBasis= 412 NBsUse= 412 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 + GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 + ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 412 LenBuf= 2048 NRI=1 N= 412 + ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 169744 LenBuf= 2048 NRI=1 N= 412 412 + Store file 10524 Len= 169744. + NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 2048 NRI=1 N= 20 + Recovered energy= -2960.69305721 dipole= -0.763807258407 -0.195865362628 0.015499895071 + Unable to Open any file for archive entry. + 1\1\GINC-DYNAMO\SP\RwB97XD\def2TZVP\C10H9Br1\RPATON\23-Sep-2024\0\\# p + op=(nbo6read,savenbos,hirshfeld) wb97xd/def2tzvp\\arbr79_wb97xd_popncr + eated by GaussianPrep\\0,1\C,0,-3.950213,1.378724,-0.146226\C,0,-3.090 + 374,0.380592,0.014217\C,0,-3.43791,-1.082433,0.20987\C,0,-2.145793,-1. + 859937,-0.11133\C,0,-1.069407,-0.80933,-0.034954\C,0,0.303185,-0.98843 + 1,-0.044925\C,0,1.109871,0.137037,0.000261\Br,0,2.993897,-0.075481,-0. + 002266\C,0,0.575515,1.418613,0.051445\C,0,-0.798925,1.584158,0.0593\C, + 0,-1.621896,0.467248,0.017196\H,0,-3.616144,2.400189,-0.28047\H,0,-5.0 + 19121,1.206037,-0.152034\H,0,-3.716014,-1.242229,1.254701\H,0,-4.28460 + 2,-1.390647,-0.402126\H,0,-2.180624,-2.281537,-1.119455\H,0,-1.969151, + -2.6877,0.576142\H,0,0.740965,-1.977237,-0.085769\H,0,1.232659,2.27624 + 7,0.090839\H,0,-1.218701,2.581271,0.108355\\Version=ES64L-G16RevC.01\S + tate=1-A\HF=-2960.6930572\RMSD=4.536e-09\Dipole=-0.7638072,-0.1958654, + 0.0154999\Quadrupole=-0.4063549,4.0240116,-3.6176566,1.7414586,-0.0248 + 569,0.0076949\PG=C01 [X(C10H9Br1)]\\@ + The archive entry for this job was punched. + + + IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. + + -- WHISTLER'S PRINCIPLE + Job cpu time: 0 days 0 hours 51 minutes 13.5 seconds. + Elapsed time: 0 days 0 hours 2 minutes 9.6 seconds. + File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Mon Sep 23 12:08:21 2024.