%nprocshared=24
%mem=90GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=n,n-dimethylacetamide) scf=xqc nosymm integral(ultrafine)

ts-oxad-biph_sp

0 2
 Ni	-0.312406000	-0.258685000	 0.257767000
 C	-2.125083000	 1.416875000	-1.127792000
 C	-1.743755000	 2.213167000	 1.036109000
 C	-3.022486000	 2.426409000	-1.411098000
 H	-1.886025000	 0.664061000	-1.869753000
 C	-2.634830000	 3.278613000	 0.781565000
 C	-3.290419000	 3.405107000	-0.434739000
 H	-3.502837000	 2.458593000	-2.383837000
 H	-2.796819000	 3.993817000	 1.581024000
 C	 0.967652000	-2.603570000	 1.531605000
 C	 0.287376000	-2.858877000	-0.689648000
 C	 1.427912000	-3.938513000	 1.525026000
 C	 0.699926000	-4.175183000	-0.732934000
 H	-0.158498000	-2.389603000	-1.558757000
 C	 1.301863000	-4.746987000	 0.404465000
 H	 1.877762000	-4.314323000	 2.437874000
 H	 0.563780000	-4.749490000	-1.643793000
 N	 0.411211000	-2.068487000	 0.405562000
 N	-1.483408000	 1.294234000	 0.060772000
 N	-1.188434000	 2.190106000	 2.298453000
 C	-0.487982000	 1.197760000	 2.762362000
 C	 0.611924000	-0.756296000	 2.963447000
 N	-0.148592000	 0.026604000	 2.128542000
 N	 1.127305000	-1.925279000	 2.721871000
 C	-4.249113000	 4.529638000	-0.711355000
 H	-4.333876000	 5.207485000	 0.142939000
 H	-3.922286000	 5.107845000	-1.584414000
 H	-5.246455000	 4.135498000	-0.943149000
 C	 1.782042000	-6.171497000	 0.389880000
 H	 2.209796000	-6.463762000	 1.353246000
 H	 0.955827000	-6.853466000	 0.153790000
 H	 2.544702000	-6.311349000	-0.386317000
 C	 1.420717000	-0.392000000	 5.429351000
 C	 0.766862000	-0.047266000	 4.252517000
 C	 0.081824000	 1.169703000	 4.127238000
 C	 0.027989000	 2.081215000	 5.174880000
 C	 0.687593000	 1.741535000	 6.363454000
 C	 1.373204000	 0.523716000	 6.488804000
 H	 1.948776000	-1.336286000	 5.521578000
 H	-0.505019000	 3.021697000	 5.072902000
 H	 0.668297000	 2.431208000	 7.202683000
 H	 1.875214000	 0.288239000	 7.423075000
 C	 2.193304000	 0.703344000	-4.056576000
 C	 1.868074000	 1.849040000	-4.761233000
 C	 3.053548000	-0.266872000	-4.539823000
 C	 2.446421000	 2.032465000	-6.024523000
 H	 1.192542000	 2.597539000	-4.353781000
 C	 3.623364000	-0.071582000	-5.805174000
 H	 3.282315000	-1.163333000	-3.968317000
 C	 3.329095000	 1.077373000	-6.563521000
 H	 2.224492000	 2.937262000	-6.585375000
 H	 4.284830000	-0.831577000	-6.214244000
 Br	 1.093979000	 0.325741000	-1.761073000
 C	 3.936657000	 1.277158000	-7.905639000
 C	 5.266613000	 0.895998000	-8.161292000
 C	 3.197230000	 1.852480000	-8.955232000
 C	 5.836125000	 1.082029000	-9.421841000
 H	 5.865579000	 0.470621000	-7.360679000
 C	 3.767693000	 2.041213000	-10.214968000
 H	 2.160970000	 2.133944000	-8.789056000
 C	 5.089830000	 1.656273000	-10.454807000
 H	 6.867819000	 0.785799000	-9.593939000
 H	 3.174778000	 2.481936000	-11.012439000
 H	 5.533777000	 1.802167000	-11.436038000

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

