%nprocshared=24
%mem=120GB
#p b3lyp genecp scf=xqc scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 integral=grid=UltraFine

LCuW_OTf_v2_SP

0 1
 6	 5.694160000	 12.468833000	 3.873502000
 1	 6.522980000	 11.960849000	 3.369045000
 7	 4.433860000	 12.030291000	 3.215164000
 8	 4.659047000	 14.182612000	 2.605522000
 29	 3.102538000	 10.559132000	 3.984911000
 6	 5.724870000	 13.989462000	 3.581780000
 1	 5.489869000	 14.601965000	 4.456493000
 1	 6.658453000	 14.330463000	 3.132367000
 7	 1.963692000	 10.777732000	 2.317627000
 8	 1.389547000	 11.622590000	 0.320042000
 6	 3.971043000	 13.022469000	 2.547692000
 8	 3.563412000	 9.374899000	 5.624029000
 1	 2.860514000	 9.620277000	 6.282290000
 1	 4.391913000	 9.699867000	 6.018504000
 6	 2.697297000	 13.107319000	 1.721989000
 6	 2.046899000	 11.753193000	 1.489449000
 6	 0.849235000	 10.266763000	 0.292552000
 1	 1.398144000	 9.708227000	-0.470774000
 1	-0.205093000	 10.329824000	 0.020512000
 6	 1.090772000	 9.735009000	 1.727725000
 1	 0.160958000	 9.731621000	 2.302039000
 6	 5.693676000	 12.076066000	 5.336305000
 6	 6.632670000	 11.159402000	 5.824337000
 1	 7.406770000	 10.779290000	 5.161967000
 6	 6.570731000	 10.717531000	 7.150740000
 1	 7.302821000	 10.002952000	 7.516892000
 6	 5.561844000	 11.187302000	 7.997547000
 1	 5.503687000	 10.835436000	 9.023844000
 6	 4.618542000	 12.099998000	 7.513791000
 1	 3.815973000	 12.447327000	 8.157193000
 6	 4.686292000	 12.543155000	 6.193148000
 1	 3.914705000	 13.203318000	 5.811814000
 6	 1.675308000	 13.955000000	 2.536240000
 1	 0.744420000	 14.050864000	 1.967896000
 1	 2.082986000	 14.955251000	 2.709233000
 1	 1.461557000	 13.477689000	 3.496778000
 6	 3.012675000	 13.797452000	 0.375313000
 1	 2.095348000	 13.921368000	-0.203452000
 1	 3.719908000	 13.208070000	-0.217700000
 1	 3.446247000	 14.782711000	 0.557805000
 6	 1.729695000	 8.365591000	 1.807779000
 6	 1.031827000	 7.286877000	 2.359883000
 1	 0.021262000	 7.435545000	 2.731201000
 6	 1.631362000	 6.027472000	 2.451196000
 1	 1.079318000	 5.197373000	 2.883956000
 6	 2.938546000	 5.839548000	 1.996876000
 1	 3.407332000	 4.862004000	 2.072426000
 6	 3.644559000	 6.915665000	 1.448416000
 1	 4.664013000	 6.777293000	 1.097678000
 6	 3.043217000	 8.170932000	 1.355250000
 1	 3.597390000	 9.009733000	 0.940874000
 16	 0.810325000	 11.324206000	 6.399433000
 8	 1.673993000	 12.015564000	 5.402963000
 8	 1.541520000	 10.301800000	 7.208207000
 8	-0.119994000	 12.180503000	 7.149889000
 6	-0.289231000	 10.268365000	 5.324581000
 9	-1.313994000	 9.767946000	 6.029100000
 9	-0.788766000	 10.982688000	 4.300371000
 9	 0.406106000	 9.234159000	 4.808940000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

