%nprocshared=28
%mem=90GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) integral(ultrafine) scf=xqc nosymm

TS5-6

0 1
 C	 2.753886000	 2.763837000	-0.333675000
 C	 3.049692000	 4.098002000	-0.608037000
 C	 2.007389000	 5.025066000	-0.621990000
 C	 0.709636000	 4.583568000	-0.366657000
 C	 0.489489000	 3.230804000	-0.110747000
 N	 1.503052000	 2.335482000	-0.092127000
 H	 2.201714000	 6.073355000	-0.828470000
 H	 3.529747000	 2.005927000	-0.304259000
 H	 4.075125000	 4.393884000	-0.803206000
 H	-0.136716000	 5.260312000	-0.363486000
 C	-0.917064000	 2.729704000	 0.154682000
 O	-1.852444000	 3.542530000	 0.165345000
 N	-0.980457000	 1.377068000	 0.270833000
 C	-2.054797000	 0.700850000	 0.711980000
 C	-2.108472000	-0.743131000	 0.405372000
 C	-3.055044000	 1.234171000	 1.578213000
 C	-3.321318000	-1.463729000	 0.799386000
 H	-1.383016000	-1.088868000	 1.362837000
 C	-4.097771000	 0.454635000	 2.025565000
 H	-2.993385000	 2.278769000	 1.854635000
 C	-4.241868000	-0.908183000	 1.642223000
 H	-3.413380000	-2.500020000	 0.495258000
 H	-4.841178000	 0.897878000	 2.683863000
 H	-5.090793000	-1.484180000	 1.997954000
 Cu	 0.971996000	 0.470152000	 0.446900000
 C	-2.629819000	-1.491493000	-2.805843000
 C	-1.874467000	-3.417998000	-1.692833000
 C	-0.930421000	-2.579026000	-0.821044000
 C	-1.651743000	-0.604957000	-2.038136000
 H	-0.866893000	-3.010943000	 0.180647000
 H	 0.073429000	-2.621244000	-1.266729000
 H	-2.841545000	-3.578405000	-1.190710000
 H	-1.428202000	-4.398825000	-1.889860000
 H	-2.801245000	-1.099626000	-3.814356000
 H	-3.598413000	-1.537222000	-2.279154000
 H	-0.723738000	-0.523513000	-2.622497000
 H	-2.057213000	 0.401917000	-1.915739000
 N	-1.315688000	-1.167886000	-0.724499000
 O	-2.092682000	-2.806147000	-2.963859000
 C	 1.455666000	-3.067790000	 2.791210000
 C	 0.737867000	-1.895091000	 2.091109000
 C	 0.497990000	-3.830459000	 3.716625000
 H	-0.351580000	-4.238328000	 3.159131000
 H	 1.026790000	-4.663117000	 4.196436000
 H	 0.100195000	-3.179011000	 4.501844000
 C	 2.633919000	-2.495651000	 3.604945000
 H	 3.176506000	-3.307271000	 4.104886000
 H	 3.333694000	-1.958991000	 2.956880000
 H	 2.278902000	-1.800588000	 4.376328000
 C	 1.989417000	-4.014078000	 1.695136000
 H	 1.170111000	-4.420316000	 1.089047000
 H	 2.681018000	-3.490923000	 1.027657000
 H	 2.520280000	-4.857274000	 2.153762000
 O	-0.493265000	-1.713130000	 2.339897000
 O	 1.448155000	-1.195978000	 1.304132000

-Cu -N -C -H -O 0
cc-pVTZ
****

