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

LCu1_R1H_Nu_v2

0 1
 C	 5.560879000	 10.450209000	-5.444634000
 N	 4.401325000	 10.595320000	-4.531839000
 O	 5.404265000	 12.594311000	-4.427324000
 Cu	 3.355589000	 9.082420000	-3.662768000
 C	 6.333717000	 11.772984000	-5.208873000
 H	 6.567831000	 12.315486000	-6.124934000
 H	 7.236724000	 11.643371000	-4.606421000
 N	 3.231570000	 10.161383000	-1.924949000
 O	 2.828817000	 12.042431000	-0.777034000
 C	 4.406922000	 11.786316000	-4.053002000
 C	 3.345054000	 12.361766000	-3.128589000
 C	 3.169310000	 11.446563000	-1.923109000
 C	 2.532882000	 10.981400000	 0.187049000
 H	 3.146482000	 11.156875000	 1.071302000
 H	 1.474196000	 11.059920000	 0.443767000
 C	 2.891275000	 9.671669000	-0.564195000
 H	 5.168695000	 10.408059000	-6.462485000
 H	 3.787926000	 9.212198000	-0.138515000
 C	 2.399228000	 7.279447000	-3.712136000
 C	 2.774240000	 7.549073000	-4.861098000
 C	 2.949042000	 7.428793000	-6.332235000
 C	 3.875600000	 6.299163000	-6.752712000
 C	 1.560269000	 7.410563000	-7.017058000
 O	 1.264031000	 8.815805000	-7.165162000
 H	 1.616209000	 6.950411000	-8.007336000
 H	 0.782488000	 6.941795000	-6.416607000
 O	 3.467294000	 8.687572000	-6.856098000
 C	 2.427851000	 9.501223000	-7.182601000
 O	 2.543732000	 10.665046000	-7.453403000
 C	 4.355323000	 6.289834000	-8.070900000
 C	 5.579522000	 4.251704000	-7.619965000
 C	 5.205222000	 5.272091000	-8.500257000
 C	 4.250039000	 5.278400000	-5.875272000
 C	 5.098115000	 4.256776000	-6.310319000
 H	 3.892284000	 5.278592000	-4.851334000
 H	 4.077292000	 7.086005000	-8.754688000
 H	 5.576938000	 5.277729000	-9.520967000
 H	 6.243321000	 3.459509000	-7.954909000
 H	 5.386024000	 3.469997000	-5.618876000
 H	 1.969475000	 6.819736000	-2.841076000
 C	 1.785795000	 8.640092000	-0.628465000
 C	 1.980619000	 7.358244000	-0.104925000
 C	 0.579915000	 8.939910000	-1.279257000
 C	 0.985928000	 6.383169000	-0.232408000
 H	 2.916119000	 7.119079000	 0.395472000
 C	-0.411919000	 7.968364000	-1.411039000
 H	 0.426630000	 9.930201000	-1.702015000
 C	-0.209532000	 6.685324000	-0.889813000
 H	 1.147238000	 5.390063000	 0.177831000
 H	-1.339857000	 8.208622000	-1.922903000
 H	-0.981088000	 5.927340000	-0.993483000
 C	 6.338843000	 9.185216000	-5.154593000
 C	 6.733491000	 8.343413000	-6.199022000
 C	 6.642442000	 8.825203000	-3.832532000
 C	 7.425185000	 7.159581000	-5.931333000
 H	 6.479776000	 8.604055000	-7.222468000
 C	 7.328018000	 7.639519000	-3.563019000
 H	 6.328968000	 9.470228000	-3.014982000
 C	 7.720431000	 6.803511000	-4.613653000
 H	 7.710054000	 6.506211000	-6.750662000
 H	 7.555587000	 7.368316000	-2.535353000
 H	 8.249281000	 5.877428000	-4.404887000
 C	 1.989974000	 12.358551000	-3.895356000
 H	 1.731122000	 11.348600000	-4.226988000
 H	 1.195978000	 12.739644000	-3.245650000
 H	 2.065252000	 13.006253000	-4.773869000
 C	 3.704764000	 13.792272000	-2.690280000
 H	 2.911126000	 14.196202000	-2.058582000
 H	 4.644407000	 13.820197000	-2.132095000
 H	 3.806546000	 14.429353000	-3.571929000
 O	 5.343434240	 5.268526010	-3.139731040
 S	 5.555803840	 6.304606210	-1.965222210
 O	 4.712351270	 7.555223390	-2.152917820
 C	 4.704231290	 5.429898000	-0.586811720
 C	 4.973964030	 5.854830070	 0.717720210
 C	 3.837266110	 4.362132820	-0.818196810
 C	 4.365642840	 5.209280920	 1.796205780
 H	 5.644141020	 6.693680090	 0.890038860
 C	 3.216459650	 3.728628180	 0.262391520
 H	 3.646325190	 4.045323440	-1.839391840
 C	 3.481600620	 4.148872930	 1.568564720
 H	 4.572234180	 5.538284720	 2.811569450
 H	 2.528636460	 2.905536840	 0.084533940
 H	 3.002928960	 3.651236630	 2.407987620

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


