%nproc=4 %Mem=4000MB %Chk=M06_ts7_9_c_more #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint pop=full opt freq 1 1 C 1.52211800 1.61156300 -1.37391500 C 2.60760900 0.53801500 0.59808200 C 1.75955000 1.48430100 0.12794000 H 0.86849000 2.48696800 -1.56735600 H 2.44369700 1.77636600 -1.94794200 C 0.90680900 2.32193100 1.00253600 C 0.95296500 3.72249900 1.00804700 C -0.03832000 1.71590300 1.84556300 C 0.11447500 4.49060100 1.80905200 C -0.88337600 2.46746800 2.65296700 C -0.80983600 3.85705600 2.63265400 H 0.19239000 5.57559800 1.79794700 H -1.59662700 1.96593400 3.30509900 H -1.46437000 4.45534700 3.26312400 C 0.72746500 0.47571200 -1.83070200 H 1.08227100 0.02964800 -2.77434100 Au -0.89008700 -0.30375400 -0.88615800 P -2.81535100 -1.24384700 0.15903800 C -3.08596300 -0.71098800 1.87917000 H -3.98910600 -1.19080500 2.28011900 H -2.22732400 -0.98865500 2.50277200 H -3.21489100 0.37774100 1.91335300 C -4.37287000 -0.83279200 -0.69125300 H -4.33867000 -1.19214700 -1.72654300 H -5.21794200 -1.30483200 -0.17229600 H -4.51758400 0.25403100 -0.70174300 C -2.80539500 -3.06302300 0.23686300 H -1.93794300 -3.40752500 0.81235700 H -3.72509600 -3.42266200 0.71746500 H -2.73900900 -3.47722400 -0.77600100 C 3.28275800 -0.46597300 -0.28904000 H 4.34138500 -0.58037800 -0.02150700 H 2.81835500 -1.45705800 -0.17422000 H 3.22985700 -0.20943200 -1.35379700 C 2.94582100 0.43365300 2.03761200 C 2.98702200 -0.81910400 2.66562400 C 3.27228300 1.56842400 2.79121300 C 3.31079900 -0.92674800 4.01415400 H 2.74843900 -1.71907500 2.09902400 C 3.60903600 1.45886000 4.13496300 H 3.28170000 2.54582600 2.31127700 C 3.62292100 0.21097800 4.75327400 H 3.32440700 -1.90704300 4.48806300 H 3.86884600 2.35268200 4.70003800 H 3.88475800 0.12485100 5.80655100 H -0.09151300 0.62634900 1.86042000 Br 2.26250800 4.64280700 -0.05410200 C H P 0 6-31G* **** Br 0 LANL2DZ D 1 1.0 0.428 1.0 **** Au 0 SDD **** Br 0 LANL2DZ Au 0 SDD