%mem=25GB %chk=TpBr3Ir-phen-H-H.chk #p m06/def2svp opt=(calcfc) symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) TpBr3Ir-phen-H-H 0 1 Ir 17.38398400 3.43035000 12.36172900 N 17.56559200 2.42673700 15.28581000 N 18.10110700 3.40621300 14.51616600 N 15.35963700 1.86007500 14.15099600 N 15.34399700 2.83956900 13.22157800 N 17.50473200 0.70128100 13.45597700 N 17.96730900 1.47890800 12.44161000 C 18.94634600 4.08509200 15.28017300 C 18.95718500 3.57157800 16.59088300 C 18.06365000 2.51215300 16.54004500 C 14.07091400 3.11070400 12.95999800 C 13.22076500 2.29670800 13.73173900 C 14.09415100 1.51406900 14.47449200 C 18.71737500 0.71091500 11.64649600 C 18.73819300 -0.60545800 12.13893900 C 17.95976700 -0.55878000 13.28627400 B 16.70707900 1.30251000 14.65287700 H 16.51238100 0.43914300 15.46116800 Br 11.36394600 2.27547000 13.75550300 Br 19.94673500 4.16312100 18.04720800 Br 19.62032400 -2.07275400 11.42144900 Br 17.57957100 1.37485500 17.92733400 Br 19.99306900 5.47641600 14.63457100 Br 17.57680100 -1.96130000 14.44041500 Br 19.60638800 1.32162500 10.14066900 Br 13.66286900 0.20345400 15.71776500 Br 13.54537600 4.40696900 11.73201800 C 16.38203200 6.14194400 13.76084600 C 16.99323500 5.77112100 12.55619600 C 17.87427000 6.64911600 11.91507000 C 18.16662700 7.88012800 12.49315100 C 17.57631600 8.23675800 13.70486900 C 16.68752500 7.36841200 14.34006300 H 15.67484100 5.46077200 14.24493100 H 16.47588000 4.98599400 11.89934500 H 18.32961100 6.36388300 10.96255700 H 18.85732800 8.56636200 11.99509600 H 17.80698500 9.20517200 14.15870900 H 16.22247700 7.65525600 15.28732800 H 18.79440700 3.80683100 11.76455600 H 16.86679104 3.22491556 10.90436558 --Link1-- %mem=25GB %chk=TpBr3Ir-phen-H-H.chk #p m06/def2svp freq symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-H-H 0 1 --Link1-- %mem=25GB %chk=TpBr3Ir-phen-H-H.chk #p m06/def2tzvp symmetry=none int=ultrafine scrf=(smd,solvent=Benzene) geom=check guess=read TpBr3Ir-phen-H-H 0 1