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

LSS_LRR_LRR

2 1
 Cu	 4.789310000	 9.437445000	 15.634015000
 Cu	 2.221629000	 10.742872000	 9.327274000
 O	 5.882457330	 6.736830870	 18.645828660
 O	 8.867513260	 8.279290880	 15.417275320
 O	 2.294491000	 12.292263000	 13.788020000
 O	 0.116596000	 10.516021000	 12.962569000
 O	 4.673252230	 12.646523820	 6.555745950
 O	 2.961011640	 8.494944340	 5.852713580
 N	 4.905088900	 8.052526540	 17.115803790
 N	 6.840211740	 9.218487450	 15.205841260
 N	 3.716756000	 10.939015000	 14.874097000
 N	 1.061043000	 10.595478000	 10.930268000
 N	 3.478476710	 11.921726880	 8.305255300
 N	 2.119730440	 9.349045740	 7.749715930
 C	 3.772996490	 7.366238320	 17.779238100
 H	 3.404145630	 8.185710180	 18.399981250
 C	 4.464867460	 6.540805950	 18.894336810
 H	 4.253019430	 6.911064350	 19.901300510
 H	 4.259619440	 5.474520330	 18.822838930
 C	 5.994132670	 7.602334550	 17.627829360
 C	 7.427444240	 8.012217750	 17.334069730
 C	 7.636760620	 8.507060480	 15.914923070
 C	 8.861009820	 8.785938380	 14.053775120
 H	 8.838995470	 7.924494430	 13.380573050
 H	 9.775288240	 9.360608700	 13.898921220
 C	 7.563012080	 9.628686730	 13.979866840
 H	 7.030900050	 9.020332230	 13.238339490
 C	 2.639214360	 6.817238260	 16.942056000
 C	 1.667132860	 7.696327080	 16.447282230
 H	 1.732530680	 8.755435650	 16.687110540
 C	 0.606552470	 7.219932840	 15.674471380
 H	-0.145356780	 7.911655610	 15.303585320
 C	 0.502522730	 5.853981460	 15.393832810
 H	-0.328938920	 5.479659840	 14.802451960
 C	 1.474064780	 4.973358040	 15.878056220
 H	 1.401358410	 3.910213510	 15.661738340
 C	 2.540505280	 5.454124020	 16.642165080
 H	 3.284229630	 4.766975810	 17.032549030
 C	 7.742107450	 9.216627660	 18.271522230
 H	 8.774168240	 9.548127360	 18.117090630
 H	 7.628124900	 8.912006760	 19.316769930
 H	 7.068767070	 10.053715740	 18.066252630
 C	 8.382543390	 6.837639380	 17.634935140
 H	 9.416972070	 7.152721740	 17.485211950
 H	 8.167104340	 5.996342170	 16.972126300
 H	 8.263522990	 6.515909140	 18.670777940
 C	 7.542000580	 11.076695280	 13.547028590
 C	 6.515324340	 11.547321110	 12.719793320
 H	 5.766125480	 10.853575490	 12.342959300
 C	 6.438250140	 12.905511920	 12.393301160
 H	 5.631046220	 13.262264710	 11.758167640
 C	 7.405076640	 13.796178190	 12.867702890
 H	 7.370167610	 14.851358770	 12.612061110
 C	 8.441012570	 13.324855270	 13.680348230
 H	 9.201005810	 14.012313450	 14.026332860
 C	 8.504132050	 11.975892780	 14.029736720
 H	 9.291647700	 11.612772330	 14.682992760
 C	 2.485465000	 10.017884000	 12.913895000
 C	 2.723733000	 13.078319000	 14.939723000
 H	 1.889473000	 13.111359000	 15.647622000
 H	 2.963977000	 14.081703000	 14.593048000
 C	 3.930362000	 12.285967000	 15.478181000
 H	 4.862718000	 12.675979000	 15.053912000
 C	 4.056046000	 12.223301000	 16.982899000
 C	 3.062671000	 11.597038000	 17.749529000
 H	 2.192339000	 11.175468000	 17.254641000
 C	 3.202693000	 11.486745000	 19.133175000
 H	 2.431463000	 10.990924000	 19.716839000
 C	 4.336454000	 12.007849000	 19.766874000
 H	 4.447458000	 11.919285000	 20.844201000
 C	 5.325801000	 12.639541000	 19.009709000
 H	 6.209126000	 13.045534000	 19.495305000
 C	 5.185726000	 12.743680000	 17.622871000
 H	 5.962894000	 13.222939000	 17.032133000
 C	 2.850058000	 11.075353000	 13.934260000
 C	 3.687722000	 9.868829000	 11.960127000
 H	 3.484144000	 9.121611000	 11.192565000
 H	 4.558325000	 9.543250000	 12.532803000
 H	 3.932717000	 10.813385000	 11.470016000
 C	 2.187146000	 8.672621000	 13.614269000
 H	 1.884827000	 7.936898000	 12.864951000
 H	 1.396299000	 8.776639000	 14.357523000
 H	 3.088045000	 8.307658000	 14.107251000
 C	 1.220164000	 10.420680000	 12.191814000
 C	-0.939149000	 11.033120000	 12.102646000
 H	-1.062543000	 12.097595000	 12.327295000
 H	-1.858978000	 10.493301000	 12.328467000
 C	-0.395466000	 10.785826000	 10.680999000
 H	-0.772404000	 9.836804000	 10.282725000
 C	-0.661540000	 11.884094000	 9.675839000
 C	-1.431711000	 11.627943000	 8.536134000
 H	-1.861081000	 10.639299000	 8.391285000
 C	-1.642082000	 12.627851000	 7.582614000
 H	-2.241105000	 12.416026000	 6.700985000
 C	-1.074129000	 13.891899000	 7.758791000
 H	-1.229704000	 14.668485000	 7.014670000
 C	-0.297845000	 14.152277000	 8.892960000
 H	 0.156682000	 15.129286000	 9.031135000
 C	-0.093012000	 13.155029000	 9.846716000
 H	 0.533066000	 13.353034000	 10.711998000
 C	 4.372870480	 12.939979400	 8.895934520
 H	 5.060968200	 12.414052480	 9.560822980
 C	 5.131055360	 13.488654230	 7.656610460
 H	 4.871688850	 14.521315860	 7.409092540
 H	 6.210084500	 13.363812510	 7.732305990
 C	 3.749522230	 11.814116180	 7.055797260
 C	 3.039352540	 10.926462790	 6.042633320
 C	 2.710565860	 9.560647670	 6.631285670
 C	 2.594387840	 7.316164110	 6.628229950
 H	 3.515109520	 6.775227430	 6.859382320
 H	 1.946331680	 6.694895050	 6.007838360
 C	 1.888789980	 7.889818090	 7.886100860
 H	 0.807293110	 7.719296400	 7.837197720
 C	 3.611171310	 13.985799620	 9.680501480
 C	 2.439001330	 14.559601220	 9.169084070
 H	 2.047283390	 14.217301200	 8.215118670
 C	 1.763916460	 15.548285980	 9.886999090
 H	 0.853999290	 15.984101770	 9.482197670
 C	 2.258561160	 15.982724550	 11.121709700
 H	 1.737173000	 16.759241290	 11.675594180
 C	 3.424647110	 15.411869520	 11.636991320
 H	 3.821777470	 15.743725080	 12.592958910
 C	 4.089593240	 14.410899950	 10.924684580
 H	 4.986540640	 13.958297050	 11.335284140
 C	 3.882330390	 10.780230020	 4.764189760
 H	 3.345915660	 10.167842020	 4.035440800
 H	 4.840139240	 10.306706820	 4.989816810
 H	 4.065570450	 11.763226750	 4.325067810
 C	 1.682721610	 11.622889330	 5.728497610
 H	 1.119203450	 11.030339170	 4.999817010
 H	 1.864019580	 12.615208440	 5.301839680
 H	 1.085497790	 11.727787270	 6.637424670
 C	 2.411428500	 7.371725510	 9.210615490
 C	 1.547923000	 6.800018250	 10.152019310
 H	 0.490681470	 6.692363050	 9.917914850
 C	 2.038320140	 6.363576890	 11.387183710
 H	 1.360741560	 5.917888370	 12.111262910
 C	 3.395264550	 6.506210080	 11.691836960
 H	 3.779425910	 6.181560680	 12.654181130
 C	 4.260122500	 7.084271760	 10.757458500
 H	 5.309665750	 7.220401290	 10.990714520
 C	 3.770552630	 7.510140040	 9.523314290
 H	 4.438841040	 7.976193540	 8.809304090

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

-Cu 0
LANL2DZ


