%nprocshared=24
%mem=120GB
#p opt=(ts,calcfc,noeigentest,maxstep=3) freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

TS_proR_base_v2

1 1
 C	 3.868097000	 12.624480000	-5.817719000
 H	 3.030407000	 12.418263000	-6.488113000
 N	 3.605738000	 11.969322000	-4.518279000
 O	 3.979594000	 14.118531000	-3.987083000
 Cu	 3.570538000	 9.842564000	-4.242008000
 C	 3.906263000	 14.130224000	-5.441546000
 H	 2.992704000	 14.661886000	-5.722913000
 H	 4.780027000	 14.662214000	-5.819330000
 N	 3.582176000	 10.163700000	-2.234940000
 O	 3.391356000	 11.200827000	-0.256794000
 C	 3.732998000	 12.851375000	-3.596699000
 C	 3.605935000	 12.706494000	-2.094119000
 C	 3.536824000	 11.275953000	-1.594247000
 C	 3.457134000	 9.789456000	 0.100762000
 H	 4.407556000	 9.623528000	 0.614999000
 H	 2.625376000	 9.575310000	 0.772834000
 C	 3.376725000	 9.058697000	-1.261396000
 H	 4.191894000	 8.347730000	-1.383852000
 C	 3.069030000	 8.858248000	-5.925844000
 C	 3.975131000	 8.034058000	-5.750264000
 C	 4.955690000	 6.950398000	-5.759209000
 C	 4.317247000	 5.587365000	-5.522154000
 C	 5.822866000	 7.027625000	-7.056644000
 O	 6.187760000	 8.328286000	-7.436699000
 H	 6.700830000	 6.376511000	-6.941552000
 H	 5.211156000	 6.616509000	-7.865132000
 C	 4.857315000	 4.419202000	-6.080366000
 C	 3.147471000	 3.084318000	-5.002892000
 C	 4.271235000	 3.177397000	-5.825413000
 C	 3.190531000	 5.484284000	-4.692227000
 C	 2.609805000	 4.243378000	-4.436068000
 H	 2.772180000	 6.378612000	-4.246009000
 H	 5.740563000	 4.459340000	-6.707334000
 H	 4.700710000	 2.283449000	-6.268938000
 H	 2.692494000	 2.117361000	-4.805971000
 H	 1.733114000	 4.184939000	-3.797873000
 C	 5.151006000	 12.127995000	-6.462697000
 C	 5.318632000	 12.283130000	-7.845851000
 C	 6.191975000	 11.575431000	-5.708515000
 C	 6.510579000	 11.902289000	-8.463117000
 H	 4.510688000	 12.702382000	-8.441121000
 C	 7.385835000	 11.192174000	-6.326266000
 H	 6.064659000	 11.420729000	-4.641923000
 C	 7.549343000	 11.356249000	-7.703214000
 H	 6.625433000	 12.023970000	-9.536945000
 H	 8.176971000	 10.748088000	-5.729345000
 H	 8.474724000	 11.050979000	-8.184022000
 C	 2.053968000	 8.362750000	-1.520443000
 C	 2.004022000	 6.973935000	-1.679019000
 C	 0.861711000	 9.100272000	-1.579578000
 C	 0.780032000	 6.328106000	-1.880144000
 H	 2.925731000	 6.399051000	-1.653953000
 C	-0.359364000	 8.458320000	-1.787216000
 H	 0.887631000	 10.180988000	-1.460966000
 C	-0.402830000	 7.067626000	-1.935627000
 H	 0.752960000	 5.247806000	-1.989641000
 H	-1.276103000	 9.040189000	-1.831582000
 H	-1.353353000	 6.565823000	-2.094591000
 H	 6.606395000	 8.770333000	-6.675795000
 C	 2.292207000	 13.425432000	-1.673383000
 H	 1.421563000	 12.939512000	-2.127807000
 H	 2.324426000	 14.467586000	-2.000853000
 H	 2.183208000	 13.400045000	-0.586948000
 C	 4.827597000	 13.390186000	-1.421472000
 H	 5.760813000	 12.903493000	-1.724900000
 H	 4.734318000	 13.324652000	-0.335418000
 H	 4.870694000	 14.442600000	-1.708778000
 S	 6.135852000	 7.288694000	-4.286695000
 O	 6.914553000	 8.503649000	-4.639945000
 O	 5.347673000	 7.271828000	-3.037802000
 C	 7.264740000	 5.898725000	-4.242071000
 C	 8.472511000	 5.981585000	-4.941008000
 C	 6.905413000	 4.760136000	-3.514767000
 C	 9.338168000	 4.887697000	-4.912065000
 H	 8.730001000	 6.884107000	-5.485061000
 C	 7.782064000	 3.676019000	-3.495400000
 H	 5.963047000	 4.726612000	-2.979615000
 C	 8.991862000	 3.739207000	-4.193953000
 H	 10.282428000	 4.935130000	-5.446067000
 H	 7.519649000	 2.783346000	-2.935571000
 H	 9.670037000	 2.890768000	-4.175446000
 H	 1.859791000	 9.362869000	-6.286832000
 N	 0.628804000	 9.794632000	-6.452424000
 C	 0.302962000	 10.451186000	-7.747038000
 C	 0.023205000	 8.432930000	-6.434940000
 C	 0.118277000	 10.548583000	-5.275524000
 C	 0.576331000	 11.946539000	-7.715149000
 H	 0.895834000	 9.966007000	-8.529175000
 H	-0.761045000	 10.288556000	-7.962791000
 H	 0.282529000	 7.942939000	-5.491758000
 H	-1.066586000	 8.487061000	-6.531075000
 H	 0.437041000	 7.850957000	-7.263181000
 C	 0.347978000	 12.050807000	-5.386348000
 H	-0.956863000	 10.350709000	-5.179516000
 H	 0.622291000	 10.152063000	-4.384953000
 H	 0.200331000	 12.403488000	-8.634730000
 H	 1.656995000	 12.136979000	-7.661349000
 O	-0.102172000	 12.573283000	-6.632460000
 H	-0.227960000	 12.555113000	-4.604722000
 H	 1.403860000	 12.283323000	-5.228127000

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

-Cu 0
LANL2DZ


