%mem=23800MB %nproc=12 #p B3LYP/GENecp empiricaldispersion=GD3 opt=(ts,noeigentest,calcfc,maxstep=2) freq=noraman SCRF(SMD,solv=dichloromethane) gfinput scf=yqc Copper nitrenes - Alkynes -- PROJECT 0 3 29 0 -1.153843 -0.337259 -0.191130 7 0 0.789038 -0.840976 -1.242632 7 0 1.873860 -0.119754 -0.841412 7 0 -0.630703 1.673204 -0.630878 7 0 0.660818 2.049728 -0.406995 7 0 -0.104802 -0.012050 1.633082 7 0 1.154998 0.503207 1.523775 5 0 1.693673 1.034181 0.163403 6 0 1.204068 -1.664971 -2.197954 6 0 2.583775 -1.499658 -2.439944 6 0 2.965539 -0.502366 -1.548692 6 0 -1.283254 2.743054 -1.078929 6 0 -0.417664 3.849705 -1.169125 6 0 0.809156 3.356678 -0.729504 6 0 -0.328508 -0.238754 2.926613 6 0 0.802504 0.107719 3.692251 6 0 1.718642 0.576997 2.753426 1 0 2.727371 1.579802 0.340745 7 0 -2.400306 -1.777945 0.387370 16 0 -3.177202 -1.818542 -1.057052 8 0 -3.300641 -3.116671 -1.740006 8 0 -2.442446 -0.712880 -1.819266 6 0 -4.812014 -1.203916 -0.696447 6 0 -5.925461 -1.836133 -1.250862 6 0 -4.947320 -0.072266 0.117619 6 0 -7.192307 -1.312174 -0.995546 1 0 -5.799792 -2.715025 -1.874240 6 0 -6.220603 0.429915 0.366829 1 0 -4.072627 0.402364 0.549454 6 0 -7.361001 -0.177076 -0.188065 1 0 -8.064045 -1.791672 -1.432991 1 0 -6.333454 1.308156 0.997385 6 0 -8.738179 0.360619 0.106991 1 0 -8.718095 1.442398 0.276289 1 0 -9.433933 0.149257 -0.711683 1 0 -9.147197 -0.104992 1.014003 6 0 1.672377 -2.911653 1.593158 6 0 0.914320 -3.746285 0.742452 6 0 1.577832 -4.479358 -0.266658 6 0 2.955720 -4.364707 -0.423874 6 0 3.693345 -3.516829 0.409738 6 0 3.047509 -2.793971 1.418935 1 0 1.171096 -2.368112 2.384766 1 0 1.001572 -5.129301 -0.916269 1 0 3.456455 -4.931384 -1.203020 1 0 4.767124 -3.422197 0.275287 1 0 3.619055 -2.142256 2.073540 6 0 -0.487607 -3.864397 0.915207 6 0 -1.701121 -3.938164 1.075049 6 0 -3.056466 -4.360510 1.422260 1 0 -3.543076 -3.615876 2.060104 1 0 -3.664627 -4.485724 0.520006 1 0 -3.026912 -5.318475 1.956269 35 0 -1.967022 -0.906537 3.565424 35 0 -3.126715 2.680908 -1.465840 35 0 0.018750 -2.854229 -3.044872 35 0 3.666630 -2.427210 -3.668371 35 0 4.684109 0.221924 -1.290828 35 0 3.467734 1.196601 3.068640 35 0 1.029144 -0.039251 5.555576 35 0 -0.822436 5.596305 -1.743381 35 0 2.438209 4.288885 -0.590136 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