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

cu3-nh-s-hopiv-2_sp

0 1
 C	 2.164978000	 1.705008000	-0.943647000
 C	 3.011957000	 2.807697000	-0.833012000
 C	 2.472930000	 4.032512000	-0.440502000
 C	 1.104671000	 4.115711000	-0.179060000
 C	 0.319749000	 2.977676000	-0.327626000
 N	 0.850036000	 1.784695000	-0.697654000
 H	 3.106799000	 4.908464000	-0.340554000
 H	 2.541745000	 0.731637000	-1.235568000
 H	 4.069087000	 2.696546000	-1.049356000
 H	 0.631146000	 5.039344000	 0.135102000
 C	-1.171534000	 3.005761000	-0.046093000
 O	-1.721235000	 3.961110000	 0.512519000
 N	-1.729659000	 1.867919000	-0.500307000
 C	-2.884824000	 1.157059000	-0.122004000
 C	-2.502478000	-0.177773000	-0.301410000
 C	-4.151716000	 1.494844000	 0.349555000
 C	-3.337908000	-1.238178000	-0.023735000
 C	-5.023751000	 0.422174000	 0.610506000
 H	-4.449968000	 2.525933000	 0.511095000
 C	-4.637100000	-0.910920000	 0.424990000
 H	-3.026852000	-2.273191000	-0.140109000
 H	-6.027675000	 0.635464000	 0.969221000
 H	-5.344816000	-1.709079000	 0.635316000
 Cu	-0.661703000	 0.297624000	-0.706489000
 C	 1.320449000	-2.926897000	-2.313817000
 C	 1.686622000	-3.021807000	 0.002250000
 C	 1.040932000	-1.639591000	 0.185633000
 C	 0.667726000	-1.541641000	-2.180075000
 H	 0.557649000	-1.591976000	 1.168406000
 H	 1.848884000	-0.886178000	 0.167042000
 H	 0.924040000	-3.806217000	 0.138862000
 H	 2.485980000	-3.173278000	 0.735261000
 H	 1.851693000	-3.011002000	-3.267736000
 H	 0.540851000	-3.705402000	-2.269355000
 H	 1.452014000	-0.782093000	-2.352023000
 H	-0.094335000	-1.424176000	-2.959401000
 N	 0.039432000	-1.443013000	-0.861224000
 O	 2.283745000	-3.135354000	-1.286254000

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

