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

LCu1R1R2_rro_vert_SP

0 1
 C	 4.826826000	 12.484974000	 4.956952000
 H	 5.891926000	 12.241629000	 4.914946000
 N	 4.189496000	 11.953920000	 3.724207000
 O	 3.872143000	 14.172561000	 3.582693000
 Cu	 3.817548000	 9.933203000	 3.548201000
 C	 4.601821000	 14.016449000	 4.834295000
 H	 3.983191000	 14.431746000	 5.632937000
 H	 5.531041000	 14.583964000	 4.752372000
 N	 2.581835000	 10.442783000	 1.913686000
 O	 1.772429000	 11.581691000	 0.153671000
 C	 3.692309000	 12.937728000	 3.070052000
 C	 2.954254000	 12.936979000	 1.744166000
 C	 2.448000000	 11.570721000	 1.325663000
 C	 1.262683000	 10.229759000	-0.043997000
 H	 1.498623000	 9.926447000	-1.064878000
 H	 0.178411000	 10.263853000	 0.090624000
 C	 1.971035000	 9.395174000	 1.051127000
 H	 1.248949000	 8.839250000	 1.653056000
 C	 4.037663000	 8.268571000	 4.414378000
 C	 3.966397000	 7.187781000	 5.001239000
 C	 3.726098000	 5.927464000	 5.664829000
 C	 3.014971000	 6.068792000	 7.006339000
 C	 4.989235000	 5.019759000	 5.705954000
 O	 5.744430000	 5.026026000	 4.516971000
 H	 4.700475000	 3.996216000	 5.988667000
 H	 5.632547000	 5.410281000	 6.500997000
 C	 2.141584000	 7.147679000	 7.215432000
 C	 1.591734000	 6.317532000	 9.422970000
 C	 1.432147000	 7.267518000	 8.409813000
 C	 3.164573000	 5.116587000	 8.026538000
 C	 2.464861000	 5.245841000	 9.228331000
 H	 3.815073000	 4.259592000	 7.893861000
 H	 2.031562000	 7.894308000	 6.436959000
 H	 0.757572000	 8.107984000	 8.549332000
 H	 1.042451000	 6.413409000	 10.355958000
 H	 2.598223000	 4.500061000	 10.007481000
 C	 4.218865000	 11.840254000	 6.187969000
 C	 5.026431000	 11.179940000	 7.118732000
 C	 2.830043000	 11.860490000	 6.381630000
 C	 4.458819000	 10.548882000	 8.228929000
 H	 6.102521000	 11.146089000	 6.966071000
 C	 2.260910000	 11.230595000	 7.488258000
 H	 2.191826000	 12.354437000	 5.652452000
 C	 3.075429000	 10.570692000	 8.414788000
 H	 5.096687000	 10.030826000	 8.940031000
 H	 1.182492000	 11.245093000	 7.623467000
 H	 2.632468000	 10.068062000	 9.269812000
 C	 3.051891000	 8.447641000	 0.565948000
 C	 3.160281000	 7.165021000	 1.113870000
 C	 3.997991000	 8.871003000	-0.378833000
 C	 4.189463000	 6.309426000	 0.712885000
 H	 2.454407000	 6.837078000	 1.871810000
 C	 5.026587000	 8.018158000	-0.780344000
 H	 3.936195000	 9.872874000	-0.798756000
 C	 5.122387000	 6.732652000	-0.235757000
 H	 4.256753000	 5.321572000	 1.157021000
 H	 5.752616000	 8.355667000	-1.515643000
 H	 5.924085000	 6.068227000	-0.548072000
 H	 5.120895000	 4.820091000	 3.794399000
 C	 1.738615000	 13.895760000	 1.836385000
 H	 1.041819000	 13.568414000	 2.615786000
 H	 2.074178000	 14.907738000	 2.071437000
 H	 1.210586000	 13.912280000	 0.880625000
 C	 3.948378000	 13.439919000	 0.660183000
 H	 4.794049000	 12.751431000	 0.560476000
 H	 3.438460000	 13.516762000	-0.303485000
 H	 4.326898000	 14.427418000	 0.938443000
 S	 2.463336000	 5.023713000	 4.480233000
 O	 3.250157000	 4.544287000	 3.305247000
 O	 1.298839000	 5.900745000	 4.242341000
 C	 1.881331000	 3.562213000	 5.350281000
 C	 2.562863000	 2.353661000	 5.183980000
 C	 0.785810000	 3.676478000	 6.210695000
 C	 2.133457000	 1.234847000	 5.899793000
 H	 3.401730000	 2.291393000	 4.498949000
 C	 0.367814000	 2.550796000	 6.919782000
 H	 0.277829000	 4.627972000	 6.323380000
 C	 1.041654000	 1.334774000	 6.767076000
 H	 2.649693000	 0.287144000	 5.776801000
 H	-0.481025000	 2.624622000	 7.593307000
 H	 0.713325000	 0.461794000	 7.324385000

-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

