%nprocshared=12
%mem=20GB
#p b3lyp genecp scf=xqc scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 integral=grid=UltraFine

LCuW2_2OTf_SP

0 2
 6	 5.609044000	 12.143847000	 4.364126000
 1	 6.219019000	 11.239955000	 4.343410000
 7	 4.341724000	 11.854445000	 3.641758000
 8	 5.202355000	 13.570430000	 2.509341000
 29	 3.092562000	 10.349210000	 4.106240000
 6	 6.245549000	 13.245818000	 3.478415000
 1	 6.491847000	 14.159810000	 4.019450000
 1	 7.111932000	 12.890308000	 2.917286000
 7	 2.085980000	 10.660646000	 2.437463000
 8	 1.119926000	 11.824376000	 0.804989000
 6	 4.213619000	 12.689849000	 2.671450000
 8	 4.131752000	 9.805555000	 5.786058000
 1	 4.317645000	 10.577763000	 6.353641000
 1	 5.011363000	 9.454238000	 5.475392000
 6	 3.082364000	 12.856759000	 1.684608000
 8	 1.930209000	 8.670243000	 4.572366000
 1	 2.493048000	 7.961171000	 4.196780000
 1	 2.023253000	 8.603323000	 5.541726000
 6	 2.096368000	 11.714465000	 1.703857000
 6	 0.202227000	 10.706714000	 1.023774000
 1	 0.025631000	 10.233103000	 0.057658000
 1	-0.720855000	 11.123300000	 1.427748000
 6	 0.940742000	 9.802938000	 2.041648000
 1	 0.322130000	 9.640400000	 2.923406000
 6	 5.364243000	 12.565296000	 5.800819000
 6	 6.278930000	 12.194158000	 6.797827000
 1	 7.144453000	 11.589817000	 6.535878000
 6	 6.075949000	 12.589748000	 8.122393000
 1	 6.788461000	 12.294648000	 8.887661000
 6	 4.953536000	 13.350486000	 8.461898000
 1	 4.790021000	 13.648149000	 9.494036000
 6	 4.035025000	 13.714405000	 7.473555000
 1	 3.146612000	 14.282854000	 7.729927000
 6	 4.240957000	 13.326544000	 6.149006000
 1	 3.507617000	 13.581902000	 5.394793000
 6	 2.327248000	 14.167664000	 2.043833000
 1	 1.546364000	 14.349703000	 1.301636000
 1	 3.027961000	 15.006441000	 2.032943000
 1	 1.860810000	 14.091921000	 3.028720000
 6	 3.685601000	 12.944083000	 0.255955000
 1	 2.882767000	 13.042773000	-0.477318000
 1	 4.269347000	 12.045960000	 0.026329000
 1	 4.339028000	 13.815742000	 0.183230000
 6	 1.426676000	 8.473441000	 1.498677000
 6	 0.839407000	 7.281986000	 1.938165000
 1	 0.035664000	 7.319091000	 2.669067000
 6	 1.289178000	 6.050590000	 1.454340000
 1	 0.828418000	 5.131411000	 1.806456000
 6	 2.336043000	 6.002478000	 0.530729000
 1	 2.694937000	 5.045145000	 0.162372000
 6	 2.926411000	 7.189883000	 0.088188000
 1	 3.752119000	 7.158784000	-0.617211000
 6	 2.473477000	 8.417336000	 0.569764000
 1	 2.958391000	 9.332770000	 0.241851000
 16	 5.734320000	 8.130466000	 3.327495000
 8	 6.210728000	 6.754472000	 3.153493000
 8	 6.323074000	 8.884324000	 4.481435000
 8	 4.260253000	 8.333434000	 3.218937000
 6	 6.375824000	 9.041464000	 1.836831000
 9	 7.712168000	 8.987942000	 1.794224000
 9	 5.882989000	 8.498936000	 0.716443000
 9	 6.006619000	 10.338251000	 1.871101000
 16	 0.320890000	 11.975887000	 5.240989000
 8	-0.742882000	 11.261727000	 5.966887000
 8	 1.704277000	 11.462912000	 5.510597000
 8	 0.050861000	 12.296937000	 3.822112000
 6	 0.390438000	 13.651356000	 6.047463000
 9	 1.308783000	 14.435275000	 5.440263000
 9	-0.796317000	 14.268146000	 5.962746000
 9	 0.727290000	 13.551089000	 7.343476000

-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

