%nprocshared=12
%mem=20GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=n,n-dimethylacetamide) scf=xqc nosymm integral(ultrafine)

ts-sna-biphcyc_sp

0 2
 C	-0.881442000	 0.853217000	 1.168228000
 C	-0.483019000	 0.329509000	-0.089843000
 C	 0.132220000	 1.167072000	-1.004251000
 C	 0.488804000	 2.495857000	-0.673971000
 C	 0.246387000	 2.928560000	 0.651635000
 C	-0.364899000	 2.108777000	 1.584685000
 H	-0.740875000	-0.687276000	-0.364435000
 H	 0.336159000	 0.786792000	-2.000961000
 H	 0.589069000	 3.910244000	 0.966565000
 H	-0.510644000	 2.450152000	 2.603447000
 Br	-1.117325000	-0.518454000	 2.640981000
 C	-4.514618000	-0.575466000	 1.046450000
 C	-3.745205000	 0.310249000	 0.052452000
 C	-2.988392000	 1.450709000	 0.683201000
 C	-3.633080000	 2.155306000	 1.849367000
 C	-4.411397000	 1.235671000	 2.805483000
 H	-3.809469000	-1.201729000	 1.604933000
 H	-3.079059000	-0.291232000	-0.579249000
 H	-2.891766000	 2.754023000	 2.394301000
 H	-4.998097000	 1.850688000	 3.499773000
 H	-4.341992000	 2.887514000	 1.420472000
 H	-3.707681000	 0.653813000	 3.411346000
 H	-5.173912000	-1.254157000	 0.490420000
 H	-4.475456000	 0.764408000	-0.642681000
 H	-2.535802000	 2.127556000	-0.040691000
 C	 1.133066000	 3.388577000	-1.661456000
 C	 0.904716000	 4.779007000	-1.633032000
 C	 1.989419000	 2.880682000	-2.659039000
 C	 1.509487000	 5.626231000	-2.561528000
 H	 0.226609000	 5.196163000	-0.893876000
 C	 2.591999000	 3.728851000	-3.587875000
 H	 2.206273000	 1.816815000	-2.693094000
 C	 2.356530000	 5.106404000	-3.544638000
 H	 1.310393000	 6.694188000	-2.522266000
 H	 3.254948000	 3.312761000	-4.342276000
 H	 2.826681000	 5.766335000	-4.268818000
 C	-5.326406000	 0.273236000	 2.035032000
 H	-5.869650000	-0.374901000	 2.734934000
 H	-6.083390000	 0.851505000	 1.483257000

-Br -Ni -N -C -H -O 0
cc-pVTZ
****

