%nproc=12 %mem=23800MB #p B3LYP/GENecp empiricaldispersion=GD3 opt=(maxstep=1) nosymm freq=noraman scf=xqc SCRF(SMD,solv=dichloromethane) Copper nitrenes - Alkynes -- PROJECT 0 3 29 0 -0.910897 -0.685395 -0.721746 7 0 1.080843 -0.884223 -1.352976 7 0 2.042046 -0.318594 -0.571116 7 0 -0.348370 1.597869 -0.874959 7 0 0.840797 1.879107 -0.259499 7 0 -0.476000 -0.233343 1.376502 7 0 0.795180 0.195857 1.619012 5 0 1.655635 0.772763 0.465402 6 0 1.701582 -1.585063 -2.295547 6 0 3.098641 -1.507492 -2.138163 6 0 3.265686 -0.686646 -1.024799 6 0 -0.769712 2.733507 -1.418211 6 0 0.131894 3.788895 -1.169300 6 0 1.144379 3.191678 -0.426855 6 0 -1.042272 -0.450729 2.558011 6 0 -0.143064 -0.178736 3.608103 6 0 1.016767 0.231250 2.956890 1 0 2.644884 1.237827 0.917247 7 0 -2.309926 -2.086829 -0.973264 16 0 -3.508402 -1.568443 -2.115148 8 0 -4.079837 -2.698239 -2.862799 8 0 -2.819663 -0.495414 -2.845747 6 0 -4.746244 -0.852995 -1.055232 6 0 -6.001691 -1.451886 -0.943410 6 0 -4.415368 0.295705 -0.325751 6 0 -6.939922 -0.886132 -0.079064 1 0 -6.239688 -2.337189 -1.523467 6 0 -5.364532 0.841925 0.529872 1 0 -3.433398 0.745128 -0.424517 6 0 -6.637762 0.260263 0.669999 1 0 -7.921542 -1.342728 0.012643 1 0 -5.115542 1.731080 1.103215 6 0 -7.646622 0.866373 1.612294 1 0 -7.856984 1.908892 1.343162 1 0 -8.591029 0.313701 1.602088 1 0 -7.266062 0.872252 2.641503 6 0 0.236634 -3.352717 2.312422 6 0 -0.071328 -3.577518 0.939793 6 0 1.006305 -3.781805 0.028504 6 0 2.319883 -3.699879 0.467578 6 0 2.605378 -3.423436 1.811773 6 0 1.557033 -3.261127 2.728642 1 0 -0.574043 -3.242114 3.024001 1 0 0.780142 -3.994945 -1.009660 1 0 3.129635 -3.846523 -0.240755 1 0 3.636501 -3.351673 2.144983 1 0 1.776742 -3.067636 3.774626 6 0 -1.392576 -3.653076 0.499006 6 0 -2.427382 -3.270357 -0.318275 6 0 -3.639139 -4.176618 -0.386290 1 0 -4.553043 -3.625781 -0.140042 1 0 -3.759958 -4.593354 -1.389119 1 0 -3.520258 -4.993191 0.328896 35 0 -2.823393 -1.056010 2.695144 35 0 -2.379425 2.817202 -2.396478 35 0 0.724864 -2.525424 -3.604443 35 0 4.432562 -2.345909 -3.169633 35 0 4.882605 -0.167148 -0.213713 35 0 2.657489 0.730073 3.734036 35 0 -0.425584 -0.375152 5.459809 35 0 -0.002598 5.589683 -1.710517 35 0 2.696783 4.013201 0.259827 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