%mem=123800MB %nproc=24 #p B3LYP/GENecp opt=(maxstep=5) empiricaldispersion=GD3 nosymm freq=noraman SCRF(SMD,solv=dichloromethane) gfinput scf=yqc Copper nitrenes - Alkynes -- PROJECT 0 1 Cu -1.29739800 1.41076300 -0.72570500 N -0.62694900 -0.24299400 1.34445800 N 0.21262700 -1.13415700 0.74620900 N -0.72343300 -1.53421100 -1.82364100 N 0.46928100 -0.88166300 -1.74632100 N 0.62374100 1.81715600 -0.53936200 N 1.51070300 0.83301100 -0.18971900 B 1.17588200 -0.67683200 -0.36839900 C -1.41451700 -0.95519200 2.13781600 C -1.11855900 -2.33374900 2.07025000 C -0.06561700 -2.39390600 1.16204300 C -1.02616200 -1.59963500 -3.11290500 C -0.03708100 -0.99401500 -3.91555400 C 0.90463700 -0.55610700 -2.98875800 C 1.25308700 2.98266400 -0.37788300 C 2.56283400 2.78505500 0.09187600 C 2.67665000 1.40179900 0.19877100 H 2.19247000 -1.30064100 -0.33026800 Br 3.86857200 4.08829200 0.46777700 Br 4.18020500 0.42953300 0.77560600 Br -2.62604800 -2.44043300 -3.68189400 Br 0.01229900 -0.81360000 -5.79164000 Br 2.53643000 0.33178800 -3.31201600 Br -2.72016000 -0.10464400 3.21319000 Br -1.94268200 -3.76169700 2.98620000 Br 0.85466600 -3.91297500 0.53592400 Br 0.41316400 4.62539900 -0.76171400 C -7.98181500 0.01900600 0.96788700 C -6.86310400 0.50162000 1.66475000 C -5.83260700 1.17007200 -0.41289700 C -6.92868100 0.68724200 -1.12980000 C -7.99918000 0.11846300 -0.43164500 H -6.83002100 0.42793600 2.74936700 H -6.94169700 0.75683700 -2.21119900 H -8.85991300 -0.25337800 -0.98595400 S -4.42142000 1.84075600 -1.28982400 O -4.70124900 1.71479200 -2.73033800 O -4.12604600 3.18398400 -0.75488800 N -3.15763800 0.85808400 -0.84185800 C -4.50500500 -1.17200300 -0.25998300 C -5.47712700 -2.10715000 -0.01207600 C -6.21816100 -2.71582500 -1.07586800 C -5.70020200 -2.52228900 1.33830700 C -7.07977700 -3.76046200 -0.79333700 H -6.07690700 -2.35550900 -2.08873900 C -6.54906300 -3.58284000 1.59728500 H -5.16227000 -2.01784900 2.13043800 C -7.22500000 -4.20467400 0.53571900 H -7.63111800 -4.24751500 -1.58922700 H -6.69571400 -3.93611600 2.61536500 H -7.88655600 -5.04121200 0.74477700 C -3.44140600 -0.46486300 -0.62584100 C -5.77829400 1.05932800 0.98097700 H -4.91164900 1.41763900 1.52624300 C -9.13422300 -0.62290100 1.69641200 H -9.10085100 -0.41674600 2.77095000 H -10.09528900 -0.26490600 1.30555900 H -9.11663200 -1.71266300 1.55961600 H -2.56670100 -1.13320500 -0.70769200 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