%nprocshared=36
%mem=120GB
#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) scf=xqc nosymm integral(ultrafine)

md2-product_sp

0 1
 C	 2.416415000	 3.794960000	-1.451310000
 C	 2.460510000	 4.753195000	-2.456489000
 C	 1.260538000	 5.195930000	-3.010859000
 C	 0.068850000	 4.647717000	-2.546010000
 C	 0.091342000	 3.695479000	-1.524485000
 N	 1.259687000	 3.274894000	-0.978859000
 H	 1.252164000	 5.946797000	-3.795110000
 H	 3.326723000	 3.419572000	-0.997686000
 H	 3.418867000	 5.135939000	-2.790253000
 H	-0.888009000	 4.938551000	-2.961943000
 C	-1.248179000	 3.092121000	-1.137641000
 O	-2.116485000	 3.002195000	-2.010696000
 N	-1.430094000	 2.684139000	 0.138782000
 C	-2.590507000	 1.972226000	 0.574549000
 C	-2.469197000	 0.595839000	 0.894734000
 C	-3.787685000	 2.654980000	 0.785181000
 C	-3.571222000	-0.028065000	 1.511061000
 H	-0.689681000	 2.730268000	 0.849260000
 C	-4.881580000	 2.008861000	 1.365010000
 H	-3.837855000	 3.708204000	 0.524332000
 C	-4.755053000	 0.671318000	 1.749350000
 H	-3.506192000	-1.076917000	 1.781621000
 H	-5.808425000	 2.549211000	 1.534668000
 H	-5.590620000	 0.157422000	 2.217938000
 Cu	 1.491847000	 2.100216000	 0.532440000
 C	-1.055232000	-1.560854000	-1.323674000
 C	-1.084483000	-2.541131000	 0.810920000
 C	-0.813723000	-1.183931000	 1.460153000
 C	-0.774672000	-0.171025000	-0.748080000
 H	-1.277798000	-1.124525000	 2.447449000
 H	 0.269936000	-1.068955000	 1.595992000
 H	-2.168237000	-2.736000000	 0.756469000
 H	-0.614340000	-3.344688000	 1.387691000
 H	-0.585464000	-1.668320000	-2.307366000
 H	-2.143907000	-1.700361000	-1.437748000
 H	 0.309257000	 0.018939000	-0.759708000
 H	-1.259751000	 0.574763000	-1.378733000
 N	-1.263455000	-0.067168000	 0.632049000
 O	-0.515304000	-2.591394000	-0.498321000
 C	 0.756820000	 0.998653000	 4.432307000
 C	 0.698065000	 1.588275000	 3.006021000
 C	 1.538299000	 2.023629000	 5.286651000
 H	 1.041690000	 3.000564000	 5.276878000
 H	 1.600827000	 1.680525000	 6.326925000
 H	 2.560128000	 2.153573000	 4.909722000
 C	 1.481234000	-0.355503000	 4.466667000
 H	 1.534669000	-0.724874000	 5.498620000
 H	 0.952417000	-1.105054000	 3.867796000
 H	 2.500120000	-0.271495000	 4.077775000
 C	-0.668889000	 0.847707000	 4.989186000
 H	-1.198594000	 1.804163000	 4.973762000
 H	-1.252086000	 0.132335000	 4.396986000
 H	-0.634695000	 0.482874000	 6.023319000
 O	-0.174793000	 2.435455000	 2.730836000
 O	 1.626663000	 1.205377000	 2.186718000

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

