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

ts-sna-cycbiph_sp

0 2
 C	-1.514997000	 1.170037000	 0.383484000
 C	-1.175553000	 0.166133000	-0.496515000
 C	 0.193740000	-0.092709000	-0.652578000
 C	 1.160369000	 0.654439000	 0.045922000
 C	 0.732336000	 1.678716000	 0.910943000
 C	-0.630383000	 1.960305000	 1.083788000
 H	-1.915358000	-0.406158000	-1.047808000
 H	 0.505968000	-0.869875000	-1.344861000
 H	 1.462795000	 2.253970000	 1.473318000
 H	-0.953279000	 2.749139000	 1.756186000
 Br	-5.374119000	 3.410127000	-0.823731000
 C	-4.143915000	-0.578525000	 1.303917000
 C	-4.473048000	 0.464534000	 0.206930000
 C	-3.817833000	 1.792315000	 0.469694000
 C	-3.903004000	 2.340952000	 1.867215000
 C	-3.582922000	 1.268464000	 2.938203000
 H	-3.097289000	-0.890733000	 1.217898000
 H	-4.218149000	 0.098365000	-0.791474000
 H	-3.268452000	 3.225008000	 1.975245000
 H	-3.801861000	 1.695650000	 3.923875000
 H	-4.938210000	 2.661689000	 2.030005000
 H	-2.513472000	 1.031250000	 2.918780000
 H	-4.762177000	-1.466249000	 1.125963000
 H	-5.556956000	 0.625090000	 0.227934000
 H	-3.165663000	 2.245074000	-0.266673000
 C	-4.396924000	-0.010062000	 2.705360000
 H	-4.138511000	-0.759614000	 3.463793000
 H	-5.467485000	 0.210925000	 2.823083000
 C	 2.608360000	 0.368409000	-0.130905000
 C	 3.069451000	-0.953108000	-0.269511000
 C	 3.550970000	 1.411756000	-0.164378000
 C	 4.428679000	-1.222003000	-0.436560000
 H	 2.361774000	-1.776363000	-0.223995000
 C	 4.910078000	 1.141998000	-0.330263000
 H	 3.215249000	 2.441826000	-0.082400000
 C	 5.355090000	-0.175899000	-0.467571000
 H	 4.764435000	-2.251116000	-0.534780000
 H	 5.620792000	 1.963878000	-0.360502000
 H	 6.413514000	-0.385617000	-0.597346000

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

