%mem=47800MB %nproc=20 #p B3LYP/GENecp empiricaldispersion=GD3 opt=(ts,noeigentest,calcfc,maxstep=5) freq=noraman nosymm SCRF(SMD,solv=dichloromethane) gfinput scf=(maxcycle=500,yqc) Copper nitrenes - Alkynes -- PROJECT 0 3 Cu -1.07709900 -0.35210400 -1.04729600 N 1.01373000 -0.67720500 -1.39661200 N 1.86955400 -0.09203900 -0.51446600 N -0.50375400 1.78295100 -1.14486300 N 0.59986900 2.09752800 -0.39648800 N -0.80963200 -0.05919600 1.14098200 N 0.40485500 0.43903800 1.50723600 B 1.35908900 1.02613900 0.43623700 C 1.72826500 -1.51378300 -2.13920200 C 3.08106200 -1.50385700 -1.74835000 C 3.12000200 -0.58177200 -0.70444200 C -0.87002300 2.89759200 -1.76920900 C -0.02256000 3.97251600 -1.43742700 C 0.89963100 3.41093600 -0.56086900 C -1.44008600 -0.39966000 2.25966600 C -0.64089600 -0.13815000 3.39047700 C 0.52875000 0.39664800 2.85705100 H 2.28631900 1.52760300 0.97376100 N -2.36875200 -1.83272300 -1.41246500 S -3.84424900 -1.59180600 -2.27797200 O -4.45163500 -2.86636600 -2.68836500 O -3.50043900 -0.59108700 -3.29404700 C -4.83911800 -0.82806000 -1.01941800 C -5.78528600 -1.58403300 -0.32527300 C -4.60647400 0.51649500 -0.70898300 C -6.51146200 -0.97161100 0.69699400 H -5.95858400 -2.62252700 -0.58747400 C -5.34315200 1.10817400 0.31011300 H -3.86012100 1.08017700 -1.25706900 C -6.30213300 0.37552200 1.03094500 H -7.25819700 -1.54709200 1.23746200 H -5.16887700 2.15210900 0.55740400 C -7.06523900 1.02516300 2.15666200 H -7.43433300 2.01538300 1.86594400 H -7.91840500 0.41587800 2.47038600 H -6.41509200 1.16783800 3.03015400 C 0.19509700 -3.36027400 2.00563500 C 0.20610700 -3.50242500 0.58668000 C 1.34517700 -4.10515600 -0.02287800 C 2.41625200 -4.52558700 0.75387200 C 2.39813300 -4.35757000 2.14535800 C 1.27888800 -3.78186000 2.76297600 H -0.67007900 -2.92029500 2.48567800 H 1.36443200 -4.23312900 -1.09913200 H 3.27466400 -4.98673800 0.27364300 H 3.24533700 -4.67925200 2.74386700 H 1.25332100 -3.66360900 3.84280500 C -0.81862600 -2.95707100 -0.18768100 C -2.05813400 -2.98877400 -0.78154800 C -2.93147800 -4.21913100 -0.67578300 H -3.92719400 -3.95981300 -0.30412300 H -3.05670700 -4.68933200 -1.65474800 H -2.46964500 -4.93238600 0.00998600 Br -3.16665200 -1.15433400 2.21339600 Br -2.33749500 2.92706500 -2.95385900 Br 0.90897000 -2.53162200 -3.49922100 Br 4.50427500 -2.51111000 -2.46003400 Br 4.61116700 -0.07437300 0.32646900 Br 2.06441800 0.95869100 3.79092100 Br -1.04456000 -0.46452200 5.20170300 Br -0.11278800 5.75663100 -2.03731200 Br 2.33922800 4.28411900 0.28663600 Cu LANL2DZ **** Br LANL2DZ P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.4340000 1.0000000 **** C N H B O S 6-31G(d) **** Cu LANL2DZ Br LANL2DZ