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

LRR_LRR_LRR_SP

2 1
 Cu	 4.686994000	 9.653440000	 15.658967000
 Cu	 2.194492000	 10.843644000	 9.387532000
 O	 5.623060000	 6.422544000	 18.155600000
 O	 8.756276000	 9.175861000	 16.699789000
 O	 2.012672000	 12.302312000	 13.803763000
 O	 0.001449000	 10.379431000	 12.938659000
 O	 5.081564000	 12.604131000	 6.935581000
 O	 2.608869000	 9.228181000	 5.547340000
 N	 4.822155000	 7.828091000	 16.598327000
 N	 6.786587000	 9.898283000	 15.896257000
 N	 3.495445000	 11.065319000	 14.942398000
 N	 0.998215000	 10.624123000	 10.946279000
 N	 3.831631000	 11.712299000	 8.570283000
 N	 1.772166000	 9.848877000	 7.540182000
 C	 3.934699000	 6.643517000	 16.498314000
 H	 4.131439000	 6.157750000	 15.536231000
 C	 4.422827000	 5.747329000	 17.669318000
 H	 3.713456000	 5.702797000	 18.499176000
 H	 4.705158000	 4.739016000	 17.364654000
 C	 5.699755000	 7.592522000	 17.509549000
 C	 6.780114000	 8.552499000	 17.995321000
 C	 7.420488000	 9.241240000	 16.798083000
 C	 9.129307000	 9.930834000	 15.506543000
 H	 9.678971000	 9.256218000	 14.847849000
 H	 9.775021000	 10.752773000	 15.822058000
 C	 7.767919000	 10.407534000	 14.916375000
 H	 7.716616000	 11.500766000	 14.909542000
 C	 2.465146000	 6.997704000	 16.576296000
 C	 1.526906000	 6.237312000	 15.868666000
 H	 1.862339000	 5.406211000	 15.252509000
 C	 0.167034000	 6.548511000	 15.937161000
 H	-0.552040000	 5.953155000	 15.380905000
 C	-0.265767000	 7.630739000	 16.708336000
 H	-1.322434000	 7.879665000	 16.754978000
 C	 0.667216000	 8.390797000	 17.420181000
 H	 0.338193000	 9.233313000	 18.023044000
 C	 2.025355000	 8.071838000	 17.359478000
 H	 2.747730000	 8.674743000	 17.901157000
 C	 6.070266000	 9.637295000	 18.856149000
 H	 6.814166000	 10.339689000	 19.244400000
 H	 5.563615000	 9.162792000	 19.702292000
 H	 5.335245000	 10.191032000	 18.267936000
 C	 7.832876000	 7.818919000	 18.844034000
 H	 8.586012000	 8.531926000	 19.187373000
 H	 8.335082000	 7.029728000	 18.278833000
 H	 7.355340000	 7.370497000	 19.717658000
 C	 7.496682000	 9.894911000	 13.514792000
 C	 7.811274000	 10.693837000	 12.409282000
 H	 8.216765000	 11.691036000	 12.564310000
 C	 7.616994000	 10.216000000	 11.110516000
 H	 7.876496000	 10.842810000	 10.261629000
 C	 7.092366000	 8.937116000	 10.904400000
 H	 6.933513000	 8.569074000	 9.894744000
 C	 6.777028000	 8.133958000	 12.003749000
 H	 6.364308000	 7.140791000	 11.850745000
 C	 6.983855000	 8.607259000	 13.301160000
 H	 6.735086000	 7.981732000	 14.154020000
 C	 2.393963000	 10.045045000	 12.951143000
 C	 2.346317000	 13.128240000	 14.961294000
 H	 1.479688000	 13.123578000	 15.628744000
 H	 2.546763000	 14.137398000	 14.606933000
 C	 3.571622000	 12.415241000	 15.570709000
 H	 4.498977000	 12.877187000	 15.215686000
 C	 3.592024000	 12.345347000	 17.079678000
 C	 2.634610000	 11.580789000	 17.762222000
 H	 1.876948000	 11.045155000	 17.197669000
 C	 2.666002000	 11.489217000	 19.153619000
 H	 1.923666000	 10.888659000	 19.672742000
 C	 3.651029000	 12.168873000	 19.878622000
 H	 3.675263000	 12.098873000	 20.962574000
 C	 4.603312000	 12.936720000	 19.204572000
 H	 5.371935000	 13.465148000	 19.761902000
 C	 4.576758000	 13.019178000	 17.809361000
 H	 5.327580000	 13.605449000	 17.284204000
 C	 2.654388000	 11.135432000	 13.973004000
 C	 3.625691000	 9.972230000	 12.026288000
 H	 3.485957000	 9.195867000	 11.269934000
 H	 4.502532000	 9.719202000	 12.627310000
 H	 3.806675000	 10.927470000	 11.530714000
 C	 2.180651000	 8.685318000	 13.653227000
 H	 1.932704000	 7.928268000	 12.904266000
 H	 1.381564000	 8.731513000	 14.394221000
 H	 3.103504000	 8.384827000	 14.154966000
 C	 1.124560000	 10.380703000	 12.199891000
 C	-1.064778000	 10.881297000	 12.078772000
 H	-1.296177000	 11.900720000	 12.399613000
 H	-1.936584000	 10.239988000	 12.209582000
 C	-0.451141000	 10.823889000	 10.661176000
 H	-0.798661000	 9.938323000	 10.118850000
 C	-0.673163000	 12.051102000	 9.802773000
 C	-1.356063000	 11.953342000	 8.586018000
 H	-1.753603000	 10.991816000	 8.269864000
 C	-1.521046000	 13.079647000	 7.774888000
 H	-2.055128000	 12.992778000	 6.832627000
 C	-0.990929000	 14.310110000	 8.170162000
 H	-1.112966000	 15.184796000	 7.537223000
 C	-0.300434000	 14.412656000	 9.382958000
 H	 0.119767000	 15.365875000	 9.692897000
 C	-0.144827000	 13.290119000	 10.196305000
 H	 0.405970000	 13.364766000	 11.130255000
 C	 4.965158000	 12.326665000	 9.298026000
 H	 5.534859000	 11.523001000	 9.772519000
 C	 5.787968000	 12.988262000	 8.156495000
 H	 5.792328000	 14.079603000	 8.202181000
 H	 6.810391000	 12.614258000	 8.081757000
 C	 3.993672000	 11.920205000	 7.312194000
 C	 3.006504000	 11.553157000	 6.208896000
 C	 2.426779000	 10.172330000	 6.485123000
 C	 1.907622000	 8.034139000	 6.016821000
 H	 2.608968000	 7.199332000	 5.976397000
 H	 1.073985000	 7.853569000	 5.334680000
 C	 1.443279000	 8.404038000	 7.452066000
 H	 0.361597000	 8.285132000	 7.555183000
 C	 4.502764000	 13.298162000	 10.365365000
 C	 3.420825000	 14.156905000	 10.129523000
 H	 2.878241000	 14.093056000	 9.190636000
 C	 3.026849000	 15.078728000	 11.100461000
 H	 2.182592000	 15.735353000	 10.908033000
 C	 3.716056000	 15.157524000	 12.314391000
 H	 3.416259000	 15.884709000	 13.064152000
 C	 4.788583000	 14.295987000	 12.560026000
 H	 5.324972000	 14.346990000	 13.504026000
 C	 5.175795000	 13.366225000	 11.591549000
 H	 6.000469000	 12.686597000	 11.789156000
 C	 3.669307000	 11.614469000	 4.822190000
 H	 2.937133000	 11.351506000	 4.054802000
 H	 4.514085000	 10.925061000	 4.744526000
 H	 4.027953000	 12.627580000	 4.628419000
 C	 1.847597000	 12.587083000	 6.297188000
 H	 1.107606000	 12.374935000	 5.519209000
 H	 2.240438000	 13.596726000	 6.139560000
 H	 1.358241000	 12.540618000	 7.272135000
 C	 2.134737000	 7.649907000	 8.573049000
 C	 1.387944000	 7.030445000	 9.580349000
 H	 0.301779000	 7.066943000	 9.541250000
 C	 2.026906000	 6.359622000	 10.628133000
 H	 1.434404000	 5.875552000	 11.399831000
 C	 3.421796000	 6.307350000	 10.678000000
 H	 3.919919000	 5.784081000	 11.489905000
 C	 4.175857000	 6.929421000	 9.677289000
 H	 5.260236000	 6.891394000	 9.708953000
 C	 3.535820000	 7.600690000	 8.635319000
 H	 4.128132000	 8.088827000	 7.864577000

-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

