%mem=25GB %chk=TpxIr-phen-phen-benz.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) TpxIr-phen-phen-benz 0 1 Ir 17.48049200 3.43586200 12.25156200 N 17.70349300 2.49116000 15.17433100 N 18.17438800 3.49701000 14.39573000 N 15.50485200 1.90779300 14.04606700 N 15.47466700 2.86784700 13.09059900 N 17.64070200 0.74260300 13.36377000 N 17.98664500 1.47574500 12.27114300 C 18.93323600 4.28622700 15.15800100 C 18.93390300 3.76347500 16.46649200 C 18.14791500 2.61992400 16.44596500 C 14.19524000 3.13569500 12.81340200 C 13.39096800 2.31505600 13.62866100 C 14.25185400 1.54248200 14.39857400 C 18.64713300 0.68642200 11.41011700 C 18.72029500 -0.59140500 11.99202000 C 18.07955800 -0.52712300 13.22202400 B 16.85630400 1.36159900 14.55526000 H 16.65602900 0.50263200 15.38187100 C 16.30632200 6.07948400 13.81209300 C 16.91463600 5.89483100 12.56725900 C 17.67230300 6.91502500 11.98923000 C 17.84118200 8.11756400 12.67009000 C 17.25087900 8.29840600 13.92023300 C 16.48486700 7.28142900 14.49085200 H 15.70230000 5.27877500 14.24949600 H 16.56359500 5.06034100 11.88735600 H 18.13391400 6.76810200 11.00934400 H 18.43560600 8.91830900 12.22143900 H 17.38552300 9.24368500 14.45442100 H 16.01910000 7.42792600 15.46951700 C 19.39826600 3.83180900 11.62564300 C 20.47196700 3.24371900 12.32551100 C 19.74646000 4.63858500 10.53013100 C 21.80093000 3.46034200 11.96467000 H 20.27187900 2.59072600 13.18382000 C 21.07495600 4.86224900 10.16224900 H 18.96630500 5.09387100 9.91253500 C 22.11479000 4.27591700 10.87848800 H 22.60082500 2.98193100 12.54046800 H 21.29440600 5.49732100 9.29697700 H 23.15686200 4.44742900 10.59148500 C 16.63561400 3.22733000 10.38977100 C 15.96708000 2.03060700 10.05910000 C 16.56077000 4.25763100 9.43570900 C 15.29476200 1.86728900 8.84954800 H 15.95285800 1.19679100 10.77194800 C 15.88253400 4.10539600 8.22434900 H 17.02312200 5.23182800 9.63600400 C 15.24929100 2.90455800 7.91811100 H 14.79243700 0.91750200 8.63630400 H 15.84964000 4.94063900 7.51657700 H 14.72074200 2.77870700 6.96826800 C 13.93862700 0.51118100 15.41574000 H 14.34472400 0.77252300 16.40598200 H 12.84927900 0.40367000 15.51637100 H 14.35076800 -0.47314900 15.14108100 C 13.74364000 4.11472300 11.79471500 H 13.77676300 3.67756200 10.78219700 H 12.70605800 4.42106600 11.99398300 H 14.36868500 5.01954000 11.78029100 C 17.81950100 1.67963500 17.54315500 H 18.18008700 0.65982300 17.33170300 H 18.29089000 2.01638900 18.47755700 H 16.73341200 1.61477600 17.71720700 C 19.65846800 5.48705900 14.68195200 H 20.74446300 5.36549500 14.83337500 H 19.48539700 5.67156100 13.61385900 H 19.35331800 6.37974200 15.25409400 C 19.19045600 1.07951500 10.08965700 H 20.29411600 1.09196500 10.11315800 H 18.88730700 0.34234300 9.32782900 H 18.84354900 2.07027800 9.77570400 C 17.87732700 -1.59140600 14.23240100 H 16.80827600 -1.78745100 14.41281600 H 18.33868800 -2.52652000 13.88478100 H 18.33248700 -1.32697800 15.20037000 H 12.32143299 2.28984579 13.64761663 H 19.45388042 4.17622531 17.30563481 H 19.19056400 -1.44733691 11.55483854 --Link1-- %mem=25GB %chk=TpxIr-phen-phen-benz.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpxIr-phen-phen-benz 0 1 --Link1-- %mem=25GB %chk=TpxIr-phen-phen-benz.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpxIr-phen-phen-benz 0 1