%nprocshared=24 %mem=120GB #p opt=maxstep=6 freq b3lyp gen scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 int=grid=ultrafine pseudo=read scf=xqc Cat_NH_Si_t_v5 0 3 Cu -0.737254000 -0.393504000 -1.549046000 N 1.224460000 -1.179605000 -2.494935000 N 2.348177000 -0.657141000 -1.926249000 N 0.099619000 1.509491000 -1.389143000 N 1.425548000 1.559791000 -1.065582000 N 0.174106000 -0.880951000 0.268585000 N 1.470097000 -0.478409000 0.429094000 B 2.224097000 0.276180000 -0.703525000 C 1.629256000 -2.035741000 -3.425493000 C 3.036741000 -2.090428000 -3.488532000 C 3.450093000 -1.191632000 -2.509918000 C -0.307997000 2.764299000 -1.590803000 C 0.760493000 3.662941000 -1.415602000 C 1.840026000 2.848875000 -1.077231000 C -0.168385000 -1.553079000 1.369120000 C 0.907055000 -1.602679000 2.273925000 C 1.927113000 -0.906842000 1.629025000 H 3.298160000 0.583924000 -0.321484000 N -1.981528000 -0.756001000 -2.911510000 S -3.633470000 -0.578535000 -3.068117000 O -4.103821000 -1.682147000 -3.927854000 O -3.970004000 0.801432000 -3.467993000 C -4.224113000 -0.849029000 -1.404330000 C -4.682017000 -2.115220000 -1.043303000 C -4.259855000 0.220378000 -0.503723000 C -5.182932000 -2.309042000 0.245223000 H -4.658497000 -2.929263000 -1.759591000 C -4.757154000 0.006702000 0.777477000 H -3.916314000 1.202370000 -0.806478000 C -5.231053000 -1.256608000 1.170833000 H -5.549089000 -3.291117000 0.531191000 H -4.786362000 0.832446000 1.483361000 C -5.778413000 -1.461969000 2.560516000 H -5.068452000 -1.112160000 3.318297000 H -6.703979000 -0.891301000 2.702163000 H -5.998620000 -2.514940000 2.756119000 Br -1.891382000 -2.277723000 1.585844000 Br -2.086706000 3.167088000 -2.042058000 Br 0.396772000 -3.015629000 -4.464358000 Br 4.109547000 -3.135587000 -4.626780000 Br 5.210831000 -0.743614000 -2.022851000 Br 3.670289000 -0.586486000 2.259632000 Br 0.955642000 -2.418448000 3.969171000 Br 0.737943000 5.534484000 -1.606287000 Br 3.600501000 3.386689000 -0.691807000 H -1.586982000 -0.730672000 -3.870730000 Si -0.541516000 0.561808000 -5.839922000 C -1.525219000 2.168383000 -5.684931000 C -0.893722000 -0.342117000 -7.462394000 C 1.295710000 0.829733000 -5.572129000 H -2.569141000 1.967152000 -5.426305000 H -1.109742000 2.815268000 -4.907663000 H -1.499330000 2.719352000 -6.634792000 H -0.391806000 -1.314010000 -7.504865000 H -1.969345000 -0.516178000 -7.576395000 H -0.556487000 0.251021000 -8.323078000 C 1.766776000 1.747372000 -4.608035000 C 2.257475000 0.099412000 -6.301933000 C 3.131552000 1.939236000 -4.397333000 H 1.060876000 2.322566000 -4.015779000 C 3.624387000 0.291764000 -6.094451000 H 1.937531000 -0.622608000 -7.048641000 C 4.066463000 1.213054000 -5.141895000 H 3.469336000 2.656525000 -3.655576000 H 4.344499000 -0.277680000 -6.674845000 H 5.129551000 1.364098000 -4.979149000 -Cu 0 LANL2DZ **** -Br 0 LANL2DZ P 1 1.000 0.03760 1.000 D 1 1.000 0.43400 1.000 **** -C -N -H -B -O -S -Si 0 6-31G(d,p) **** -Cu -Br 0 LANL2DZ