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

ni2-br-t_sp

0 3
 Ni	 0.423822000	-0.081855000	 0.422433000
 C	-0.327671000	 2.364812000	-0.932366000
 C	-0.435900000	 2.633901000	 1.387141000
 C	-0.682945000	 3.678361000	-1.169610000
 H	-0.120373000	 1.685906000	-1.754028000
 C	-0.790980000	 3.987084000	 1.195885000
 C	-0.922386000	 4.531421000	-0.075082000
 H	-0.766520000	 4.039297000	-2.189836000
 H	-0.961539000	 4.590394000	 2.081376000
 C	 0.477266000	-2.911535000	 1.450704000
 C	 0.502399000	-2.669854000	-0.873970000
 C	 0.575961000	-4.310726000	 1.289058000
 C	 0.587808000	-4.032679000	-1.082915000
 H	 0.485532000	-1.977034000	-1.709912000
 C	 0.630409000	-4.894542000	 0.029948000
 H	 0.605074000	-4.918591000	 2.187255000
 H	 0.628513000	-4.422405000	-2.095127000
 N	 0.444974000	-2.103751000	 0.352792000
 N	-0.203802000	 1.835203000	 0.306109000
 N	-0.350863000	 2.220911000	 2.703062000
 C	-0.133137000	 0.997639000	 3.088759000
 C	 0.233493000	-1.227541000	 3.114260000
 N	 0.081862000	-0.118553000	 2.316685000
 N	 0.420733000	-2.464372000	 2.757101000
 C	-1.300224000	 5.971100000	-0.289123000
 H	-1.465420000	 6.491210000	 0.658887000
 H	-0.511171000	 6.496921000	-0.841022000
 H	-2.214835000	 6.043641000	-0.890503000
 C	 0.733556000	-6.383623000	-0.152671000
 H	 0.752738000	-6.908472000	 0.806863000
 H	-0.115015000	-6.758980000	-0.737994000
 H	 1.644261000	-6.640400000	-0.707913000
 C	 0.189252000	-1.505854000	 5.720649000
 C	 0.121530000	-0.797610000	 4.526839000
 C	-0.106666000	 0.586238000	 4.511039000
 C	-0.274066000	 1.305048000	 5.688610000
 C	-0.200753000	 0.598134000	 6.896089000
 C	 0.027485000	-0.786247000	 6.911877000
 H	 0.362141000	-2.577871000	 5.726718000
 H	-0.454949000	 2.375611000	 5.670356000
 H	-0.324118000	 1.128894000	 7.835983000
 H	 0.077877000	-1.307610000	 7.863680000
 Br	 2.753995000	 0.269486000	-0.335130000

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

