%nprocshared=28
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) nosymm scf=yqc

A3_H_Nupright_ccpVTZ

0 1
 C	 0.322674000	-0.322077000	-0.854618000
 C	 0.228678000	-0.432189000	-2.311302000
 O	 0.491404000	-1.425021000	-2.981449000
 O	-0.207754000	 0.715711000	-2.881168000
 C	-0.475489000	 0.668806000	-4.284165000
 H	-1.297256000	-0.032563000	-4.468704000
 H	 0.406828000	 0.297554000	-4.814184000
 C	 1.335260000	-1.337032000	-0.304500000
 C	 2.788747000	-0.936344000	-0.297623000
 C	 1.122172000	-1.682783000	 1.119949000
 C	 3.275433000	-1.037602000	 1.002839000
 C	 3.633115000	-0.487829000	-1.301788000
 H	 0.195690000	-2.030395000	 1.566341000
 C	 4.568142000	-0.714453000	 1.376936000
 C	 4.944115000	-0.153534000	-0.959382000
 H	 3.279973000	-0.401485000	-2.324125000
 C	 5.404693000	-0.263861000	 0.357040000
 H	 4.912409000	-0.802869000	 2.401386000
 H	 5.621626000	 0.201836000	-1.729052000
 H	 6.428972000	 0.006051000	 0.590975000
 H	 1.182895000	-2.257364000	-0.893375000
 N	 2.204146000	-1.507053000	 1.813358000
 H	 2.274318000	-1.660925000	 2.815917000
 C	-0.837815000	 2.072278000	-4.725295000
 H	-1.712924000	 2.438657000	-4.179522000
 H	-1.068773000	 2.077824000	-5.794994000
 H	-0.006936000	 2.761670000	-4.546593000
 N	-2.047498000	-2.507634000	 1.122982000
 N	-1.349639000	 0.599409000	 2.235839000
 N	-3.459178000	 0.017628000	 0.193119000
 N	-3.117751000	-2.311120000	 1.929046000
 C	-2.170315000	-3.733285000	 0.639078000
 N	-2.000738000	-0.332033000	 2.967501000
 C	-0.181872000	 0.780080000	 2.829168000
 N	-3.999259000	-0.022063000	 1.436609000
 C	-4.277922000	 0.735273000	-0.560774000
 B	-3.371115000	-0.909269000	 2.535540000
 C	-3.901930000	-3.406422000	 1.934380000
 C	-3.326207000	-4.363128000	 1.117271000
 C	-1.235265000	-0.740558000	 3.999260000
 C	-0.041225000	-0.043620000	 3.955913000
 C	-5.154107000	 0.674343000	 1.446069000
 C	-5.376907000	 1.184650000	 0.179426000
 H	-4.111866000	-0.989687000	 3.468049000
 Br	 1.415516000	-0.200164000	 5.101078000
 Br	 1.071504000	 1.982591000	 2.149863000
 Br	-1.765954000	-2.048604000	 5.205125000
 Br	-5.487017000	-3.529990000	 2.892411000
 Br	-6.229993000	 0.878233000	 2.943292000
 Br	-6.805407000	 2.216597000	-0.400977000
 Br	-3.914330000	 1.031849000	-2.359376000
 Br	-0.903882000	-4.436670000	-0.533804000
 Br	-3.942243000	-6.075794000	 0.751724000
 Cu	-1.533800000	-0.477693000	-0.152715000
 H	 0.583916000	 0.695156000	-0.550728000

-C -N -O -P -H -B -Br 0
cc-pVTZ
****
-Cu 0
cc-pVTZ
F  1  1.0
3.525    1.000
****


