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

TSX_fromjacs2010_base_IRC_F_min

1 1
 Cu	 0.440871000	 0.246370000	-0.013478000
 C	-1.557765000	 0.531335000	-0.362246000
 C	-1.299469000	-0.538968000	-0.920183000
 H	-2.020502000	 1.323413000	 0.260753000
 N	-2.730153000	 2.265857000	 1.678789000
 C	-2.580508000	 1.359245000	 2.855139000
 H	-3.018241000	 1.830740000	 3.748791000
 C	-4.122151000	 2.704741000	 1.336822000
 H	-4.001953000	 3.697196000	 0.887820000
 C	-1.772135000	 3.387048000	 1.631301000
 H	-0.759616000	 2.971263000	 1.613276000
 H	-1.906376000	 3.876363000	 0.658324000
 C	-1.503247000	-1.764380000	-1.727603000
 C	-0.216556000	-2.398812000	-2.214453000
 C	-2.535437000	-1.488113000	-2.845843000
 O	-2.270114000	-2.691798000	-0.903730000
 C	-0.058512000	-3.788202000	-2.233091000
 C	 0.818161000	-1.573818000	-2.672753000
 O	-3.791465000	-1.637420000	-2.152628000
 H	-2.467444000	-2.244715000	-3.633367000
 H	-2.467520000	-0.484146000	-3.262492000
 C	-3.597906000	-2.426826000	-1.073878000
 C	 1.144355000	-4.345128000	-2.675269000
 H	-0.860928000	-4.430854000	-1.886715000
 C	 2.013178000	-2.134054000	-3.123623000
 H	 0.697117000	-0.495379000	-2.676539000
 O	-4.463319000	-2.843194000	-0.355873000
 C	 2.183476000	-3.521385000	-3.116143000
 H	 1.267520000	-5.424375000	-2.672104000
 H	 2.808667000	-1.483539000	-3.476545000
 H	 3.117565000	-3.958406000	-3.457982000
 N	 1.515367000	 2.018293000	 0.051848000
 C	 1.221567000	 3.161553000	-0.855440000
 C	 2.741006000	 2.110045000	 0.427160000
 H	 0.333165000	 3.675550000	-0.482762000
 C	 2.483899000	 4.043775000	-0.697928000
 C	 0.954592000	 2.643147000	-2.256057000
 O	 3.425240000	 3.192175000	 0.027508000
 C	 3.480140000	 1.160314000	 1.353836000
 H	 2.951963000	 4.329731000	-1.640347000
 H	 2.307174000	 4.930308000	-0.084385000
 C	-0.337189000	 2.683741000	-2.790876000
 C	 1.985867000	 2.055464000	-3.004096000
 C	 3.163665000	-0.298342000	 1.059846000
 C	 5.001220000	 1.405003000	 1.297374000
 C	 2.944008000	 1.433066000	 2.792988000
 C	-0.597962000	 2.150441000	-4.057010000
 H	-1.142447000	 3.130602000	-2.213370000
 C	 1.730058000	 1.528810000	-4.270349000
 H	 2.992881000	 2.008517000	-2.595549000
 N	 2.096293000	-0.791788000	 0.539818000
 O	 4.062758000	-1.172585000	 1.539971000
 H	 5.506156000	 0.750225000	 2.009643000
 H	 5.400200000	 1.207098000	 0.297672000
 H	 5.221330000	 2.441610000	 1.559545000
 H	 1.868781000	 1.240278000	 2.847511000
 H	 3.462392000	 0.789039000	 3.509234000
 H	 3.134558000	 2.476615000	 3.063357000
 C	 0.434690000	 1.571142000	-4.797898000
 H	-1.604961000	 2.192509000	-4.463378000
 H	 2.537300000	 1.080768000	-4.843104000
 C	 2.110389000	-2.265423000	 0.787841000
 C	 3.579605000	-2.506317000	 1.180428000
 H	 0.234467000	 1.157184000	-5.782258000
 H	 1.851957000	-2.781694000	-0.137857000
 C	 1.078753000	-2.563051000	 1.861823000
 H	 3.722223000	-3.156981000	 2.042807000
 H	 4.183367000	-2.856699000	 0.339101000
 C	-0.163427000	-3.096431000	 1.505036000
 C	 1.307849000	-2.205396000	 3.199401000
 C	-1.168174000	-3.266222000	 2.461130000
 H	-0.350237000	-3.371013000	 0.474079000
 C	 0.311978000	-2.387600000	 4.159317000
 H	 2.262834000	-1.777664000	 3.494188000
 C	-0.931474000	-2.913745000	 3.791200000
 H	-2.133282000	-3.663680000	 2.160074000
 H	 0.503151000	-2.113574000	 5.193426000
 H	-1.709254000	-3.046270000	 4.538256000
 C	-1.879666000	 4.439637000	 2.741933000
 H	-1.090086000	 5.192425000	 2.623309000
 H	-2.843354000	 4.959148000	 2.710006000
 H	-1.768967000	 3.991648000	 3.735624000
 C	-1.104051000	 1.068072000	 3.174223000
 H	-0.551519000	 1.953010000	 3.502224000
 H	-1.052759000	 0.332361000	 3.982873000
 H	-0.588356000	 0.637238000	 2.307888000
 C	-3.295908000	 0.015863000	 2.633036000
 H	-4.373692000	 0.124415000	 2.498904000
 H	-2.893128000	-0.508234000	 1.759816000
 H	-3.140409000	-0.624888000	 3.507879000
 C	-5.074401000	 2.892916000	 2.529810000
 H	-4.638558000	 3.542793000	 3.295446000
 H	-5.999554000	 3.364408000	 2.178391000
 H	-5.350943000	 1.946016000	 3.003670000
 C	-4.748087000	 1.820642000	 0.244738000
 H	-4.121953000	 1.806579000	-0.654815000
 H	-4.891406000	 0.786337000	 0.568402000
 H	-5.729254000	 2.220021000	-0.040549000

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

-Cu 0
LANL2DZ


