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

cat1-ni1_sp

-1 2
 Ni	 0.438400000	-0.057866000	 0.512720000
 O	 1.636117000	 0.129132000	-0.986381000
 C	 1.529275000	 0.098688000	-2.276688000
 C	 2.852185000	 0.307348000	-3.002960000
 H	 3.291369000	 1.268449000	-2.711474000
 H	 3.562516000	-0.476297000	-2.714513000
 H	 2.705535000	 0.285711000	-4.085584000
 O	 0.477089000	-0.081309000	-2.910731000
 C	-0.346365000	 2.289808000	-0.875215000
 C	-0.369237000	 2.654217000	 1.446435000
 C	-0.700177000	 3.589803000	-1.153969000
 H	-0.234152000	 1.570395000	-1.674863000
 C	-0.689008000	 4.023495000	 1.189646000
 C	-0.855986000	 4.511284000	-0.086713000
 H	-0.852352000	 3.894508000	-2.184939000
 H	-0.821251000	 4.662759000	 2.057431000
 C	 0.558128000	-2.867363000	 1.498707000
 C	 0.471355000	-2.559044000	-0.829528000
 C	 0.706549000	-4.270306000	 1.268729000
 C	 0.565468000	-3.908096000	-1.082769000
 H	 0.344935000	-1.857868000	-1.643033000
 C	 0.715520000	-4.809591000	 0.002297000
 H	 0.787040000	-4.901302000	 2.148838000
 H	 0.526730000	-4.264979000	-2.107452000
 N	 0.503029000	-2.011682000	 0.418827000
 N	-0.138905000	 1.807293000	 0.382988000
 N	-0.333684000	 2.277211000	 2.737210000
 C	-0.166278000	 1.012548000	 3.119495000
 C	 0.206954000	-1.218923000	 3.140437000
 N	 0.034915000	-0.108307000	 2.329051000
 N	 0.462312000	-2.475776000	 2.782045000
 C	-1.206291000	 5.949080000	-0.360027000
 H	-1.311833000	 6.524265000	 0.565198000
 H	-0.433480000	 6.426526000	-0.976485000
 H	-2.147538000	 6.020285000	-0.920427000
 C	 0.858317000	-6.287547000	-0.242341000
 H	 0.942742000	-6.847771000	 0.694175000
 H	-0.004398000	-6.674647000	-0.799963000
 H	 1.748315000	-6.496379000	-0.850214000
 C	 0.144337000	-1.503697000	 5.728098000
 C	 0.076528000	-0.800031000	 4.516028000
 C	-0.157283000	 0.599209000	 4.502953000
 C	-0.325457000	 1.308356000	 5.702031000
 C	-0.257384000	 0.604181000	 6.899724000
 C	-0.023691000	-0.794217000	 6.912718000
 H	 0.324230000	-2.575694000	 5.734858000
 H	-0.504046000	 2.380526000	 5.689195000
 H	-0.384462000	 1.130062000	 7.842756000
 H	 0.024441000	-1.315739000	 7.865442000

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

