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

cat1_sp

0 1
 Ni	 0.490776000	-0.049542000	 0.489363000
 O	 1.725975000	 0.145329000	-0.959154000
 C	 1.636518000	 0.118239000	-2.254688000
 C	 2.967678000	 0.329562000	-2.959291000
 H	 3.399027000	 1.291911000	-2.660937000
 H	 3.674851000	-0.452415000	-2.659568000
 H	 2.835448000	 0.307287000	-4.043462000
 O	 0.589972000	-0.060613000	-2.895487000
 C	-0.284048000	 2.305340000	-0.892624000
 C	-0.373169000	 2.639876000	 1.412163000
 C	-0.697089000	 3.596931000	-1.152959000
 H	-0.117992000	 1.607869000	-1.701549000
 C	-0.768005000	 3.976406000	 1.193284000
 C	-0.933550000	 4.483718000	-0.086984000
 H	-0.832345000	 3.911386000	-2.183126000
 H	-0.956031000	 4.587827000	 2.069464000
 C	 0.553302000	-2.856283000	 1.464376000
 C	 0.538386000	-2.554429000	-0.846552000
 C	 0.618166000	-4.252263000	 1.271791000
 C	 0.571546000	-3.914719000	-1.081413000
 H	 0.470595000	-1.856642000	-1.669178000
 C	 0.633162000	-4.809874000	 0.001959000
 H	 0.637085000	-4.875051000	 2.159836000
 H	 0.551122000	-4.275213000	-2.105104000
 N	 0.555895000	-2.007615000	 0.397385000
 N	-0.090897000	 1.818513000	 0.361286000
 N	-0.314632000	 2.244165000	 2.728093000
 C	-0.158309000	 1.007121000	 3.085277000
 C	 0.215596000	-1.212750000	 3.106547000
 N	 0.013399000	-0.113108000	 2.292313000
 N	 0.474237000	-2.439053000	 2.772627000
 C	-1.356256000	 5.904190000	-0.337111000
 H	-1.548023000	 6.439772000	 0.597167000
 H	-0.577733000	 6.442617000	-0.892106000
 H	-2.265247000	 5.933702000	-0.950297000
 C	 0.697798000	-6.295098000	-0.219109000
 H	 0.699982000	-6.845214000	 0.726348000
 H	-0.156734000	-6.632986000	-0.818162000
 H	 1.604735000	-6.559855000	-0.777046000
 C	 0.197904000	-1.494697000	 5.706074000
 C	 0.106942000	-0.784788000	 4.514153000
 C	-0.125450000	 0.593485000	 4.500910000
 C	-0.275991000	 1.316249000	 5.678980000
 C	-0.185236000	 0.609570000	 6.884544000
 C	 0.048247000	-0.774828000	 6.897882000
 H	 0.379051000	-2.565165000	 5.709125000
 H	-0.456329000	 2.386721000	 5.661323000
 H	-0.297127000	 1.139999000	 7.825987000
 H	 0.113872000	-1.294874000	 7.849410000

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

