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

ni1-br_sp

-1 2
 Ni	 0.687920000	-0.039911000	 0.444007000
 C	-0.074189000	 2.450207000	-0.892228000
 C	-0.367281000	 2.641674000	 1.408282000
 C	-0.572102000	 3.716747000	-1.132485000
 H	 0.279419000	 1.828201000	-1.706274000
 C	-0.863720000	 3.955482000	 1.217553000
 C	-0.982868000	 4.513534000	-0.045286000
 H	-0.632748000	 4.087556000	-2.151716000
 H	-1.157413000	 4.511363000	 2.102635000
 C	 0.543798000	-2.896419000	 1.470294000
 C	 0.775573000	-2.671001000	-0.834292000
 C	 0.493788000	-4.303735000	 1.309222000
 C	 0.710151000	-4.035128000	-1.045686000
 H	 0.917196000	-1.986237000	-1.662318000
 C	 0.567268000	-4.897701000	 0.059366000
 H	 0.387236000	-4.905396000	 2.206560000
 H	 0.778506000	-4.427682000	-2.056250000
 N	 0.694529000	-2.078886000	 0.383339000
 N	 0.037972000	 1.891053000	 0.338359000
 N	-0.321237000	 2.223803000	 2.721695000
 C	-0.091812000	 0.995104000	 3.101851000
 C	 0.270206000	-1.212002000	 3.126634000
 N	 0.139909000	-0.108965000	 2.326267000
 N	 0.446975000	-2.457524000	 2.774121000
 C	-1.519200000	 5.903394000	-0.260562000
 H	-1.789812000	 6.383451000	 0.685000000
 H	-0.775674000	 6.532665000	-0.766105000
 H	-2.408583000	 5.881864000	-0.903164000
 C	 0.502113000	-6.390334000	-0.123956000
 H	 0.401109000	-6.911125000	 0.833319000
 H	-0.349801000	-6.667074000	-0.758114000
 H	 1.405825000	-6.760499000	-0.624511000
 C	 0.187226000	-1.505096000	 5.738207000
 C	 0.138759000	-0.795080000	 4.543863000
 C	-0.088061000	 0.589177000	 4.528320000
 C	-0.272822000	 1.303563000	 5.706629000
 C	-0.219806000	 0.594644000	 6.914648000
 C	 0.006989000	-0.790057000	 6.930213000
 H	 0.359062000	-2.577723000	 5.744489000
 H	-0.452471000	 2.374789000	 5.688844000
 H	-0.357879000	 1.123526000	 7.853957000
 H	 0.041634000	-1.314723000	 7.881297000
 Br	 2.621663000	 0.261609000	-1.413068000

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

