%mem=128700MB %nproc=24 #p B3LYP/GENecp opt=(ts,noeigentest,calcfc,maxstep=10) freq=noraman empiricaldispersion=GD3 nosymm SCRF(SMD,solv=dichloromethane) gfinput scf=xqc Copper nitrenes - Alkynes -- PROJECT 0 1 Cu -1.93995900 0.19918700 -0.30545200 N -0.94640000 -0.71300200 1.35466200 N 0.41243000 -0.82489500 1.34196600 N 0.26223500 -2.61341800 -0.72753900 N 0.67689400 -1.36412600 -1.08489100 N -0.35246200 1.45488300 -0.61817600 N 0.90916600 1.05049900 -0.28078300 B 1.19353900 -0.43487900 0.06415200 C -1.36600400 -1.21191200 2.51273000 C -0.28240900 -1.66737600 3.28720800 C 0.83085500 -1.40217300 2.49254500 C 0.04763100 -3.27085200 -1.85662300 C 0.31396000 -2.47168800 -2.98795900 C 0.72617200 -1.25959200 -2.43989800 C -0.28026300 2.75283200 -0.90678600 C 1.03599400 3.22776700 -0.75850200 C 1.75564700 2.10574800 -0.35612500 H 2.36165100 -0.57775700 0.24297600 Br 1.67835900 4.97455900 -1.04556900 Br 3.59842700 2.00601100 0.01070400 Br -0.57731600 -5.05933200 -1.82680200 Br 0.13557000 -2.91897900 -4.81181100 Br 1.30637200 0.27059000 -3.38087000 Br -3.20315800 -1.22476700 2.94349200 Br -0.32666800 -2.44836500 5.00155900 Br 2.63826400 -1.74984800 2.89386100 Br -1.81081400 3.71605300 -1.43470800 C -6.15234038 1.46013077 3.73459371 C -5.50995238 2.47607777 3.01165171 C -5.53202438 1.11091577 1.04104971 C -6.16566438 0.06930977 1.73092571 C -6.47863838 0.26258777 3.07207871 H -5.25659338 3.40926477 3.50627371 H -6.41466438 -0.85977223 1.23276671 H -6.98746838 -0.52891723 3.61580371 S -4.98805938 0.85806477 -0.62413829 O -6.34900462 -0.38415977 -1.19825171 O -4.84154138 2.15950577 -1.28272429 N -3.83304700 -0.21152500 -0.79130300 C -5.61833600 -1.51213800 -1.54534300 C -6.43528400 -2.52772500 -2.21360300 C -5.89638700 -3.38149200 -3.19522100 C -7.79903300 -2.65106300 -1.88277200 C -6.69187500 -4.35544600 -3.79769300 H -4.86295500 -3.26610200 -3.50469900 C -8.59281000 -3.61549100 -2.50147000 H -8.22992100 -1.99212800 -1.13517100 C -8.04150400 -4.47762800 -3.45400000 H -6.25951200 -5.00788900 -4.55147600 H -9.64283700 -3.69815300 -2.23384600 H -8.66039100 -5.23257400 -3.93106400 C -4.29429500 -1.47250100 -1.25230900 C -5.19526938 2.31627377 1.66371371 H -4.70741638 3.11133677 1.11040571 C -6.47878538 1.62958677 5.19537971 H -5.83581138 0.98595177 5.81004271 H -6.33315538 2.66262277 5.52459271 H -7.51546938 1.34073477 5.40327971 C -3.24963400 -2.52673000 -1.40689500 H -2.61600100 -2.55542600 -0.51358000 H -3.69691000 -3.51229300 -1.54477900 H -2.59533100 -2.31483900 -2.26188300 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