%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_v1_re

1 1
 C	 4.458539000	 12.674756000	-5.927709000
 H	 3.718879000	 12.464983000	-6.706089000
 N	 3.980527000	 12.079570000	-4.662529000
 O	 4.232729000	 14.252307000	-4.173054000
 Cu	 3.417175000	 10.101212000	-4.415753000
 C	 4.488706000	 14.194796000	-5.606029000
 H	 3.694484000	 14.754012000	-6.106646000
 H	 5.454254000	 14.667370000	-5.791964000
 N	 3.424606000	 10.396283000	-2.358624000
 O	 3.501016000	 11.480168000	-0.397329000
 C	 3.925189000	 13.005043000	-3.773821000
 C	 3.493159000	 12.926900000	-2.319232000
 C	 3.496261000	 11.519681000	-1.744971000
 C	 3.565037000	 10.072749000	-0.017225000
 H	 4.561988000	 9.889900000	 0.391778000
 H	 2.812107000	 9.897779000	 0.752052000
 C	 3.318868000	 9.313302000	-1.342475000
 H	 4.111352000	 8.591484000	-1.541624000
 C	 2.604929000	 8.599655000	-5.479179000
 C	 3.592947000	 7.868718000	-5.595028000
 C	 4.710661000	 6.955069000	-5.783022000
 C	 4.266921000	 5.496801000	-5.775599000
 C	 5.553114000	 7.361770000	-7.033451000
 O	 5.723676000	 8.745881000	-7.188460000
 H	 6.515237000	 6.831260000	-7.013742000
 H	 5.000683000	 7.008911000	-7.909346000
 C	 4.960877000	 4.523822000	-6.511100000
 C	 3.502494000	 2.794253000	-5.647199000
 C	 4.575976000	 3.183312000	-6.450203000
 C	 3.184386000	 5.098077000	-4.975560000
 C	 2.807707000	 3.757313000	-4.909997000
 H	 2.636553000	 5.841891000	-4.408015000
 H	 5.813992000	 4.794563000	-7.122513000
 H	 5.124263000	 2.443549000	-7.026736000
 H	 3.208147000	 1.749545000	-5.597012000
 H	 1.968913000	 3.465436000	-4.283879000
 C	 5.801904000	 12.114216000	-6.359568000
 C	 6.206370000	 12.272584000	-7.692226000
 C	 6.663711000	 11.484670000	-5.455316000
 C	 7.456076000	 11.817261000	-8.112497000
 H	 5.537262000	 12.753252000	-8.402981000
 C	 7.913315000	 11.019566000	-5.878249000
 H	 6.349919000	 11.330052000	-4.428697000
 C	 8.313899000	 11.187783000	-7.205094000
 H	 7.756577000	 11.944848000	-9.149145000
 H	 8.563568000	 10.516168000	-5.168737000
 H	 9.284580000	 10.825623000	-7.533320000
 C	 1.973432000	 8.620117000	-1.454312000
 C	 1.893501000	 7.324795000	-1.978763000
 C	 0.795055000	 9.272749000	-1.065230000
 C	 0.655940000	 6.686115000	-2.102342000
 H	 2.802894000	 6.821285000	-2.290049000
 C	-0.440612000	 8.634922000	-1.182514000
 H	 0.840242000	 10.285319000	-0.670458000
 C	-0.513118000	 7.337289000	-1.700958000
 H	 0.607466000	 5.677583000	-2.504979000
 H	-1.345921000	 9.149210000	-0.871195000
 H	-1.474809000	 6.838964000	-1.789785000
 H	 6.201113000	 9.090137000	-6.411682000
 C	 2.030150000	 13.458457000	-2.250836000
 H	 1.371578000	 12.895171000	-2.918641000
 H	 2.011331000	 14.510523000	-2.549550000
 H	 1.656961000	 13.381179000	-1.225395000
 C	 4.420585000	 13.827003000	-1.465027000
 H	 5.454283000	 13.466565000	-1.495123000
 H	 4.082116000	 13.826949000	-0.427700000
 H	 4.396358000	 14.850852000	-1.841131000
 S	 5.855752000	 7.198948000	-4.246000000
 O	 6.557490000	 8.495832000	-4.429998000
 O	 5.053879000	 6.975758000	-3.025267000
 C	 7.087173000	 5.901702000	-4.349231000
 C	 8.292726000	 6.164728000	-5.006311000
 C	 6.808152000	 4.655238000	-3.781496000
 C	 9.238887000	 5.143564000	-5.100805000
 H	 8.487681000	 7.148196000	-5.420344000
 C	 7.764883000	 3.646257000	-3.883337000
 H	 5.864221000	 4.481072000	-3.277095000
 C	 8.973347000	 3.888948000	-4.544081000
 H	 10.182514000	 5.330143000	-5.604886000
 H	 7.565263000	 2.671394000	-3.448682000
 H	 9.713680000	 3.097669000	-4.621452000
 H	 1.332014000	 9.032358000	-5.701562000
 N	 0.097443000	 9.344220000	-6.005198000
 C	 0.111822000	 10.581531000	-6.825888000
 C	-0.404075000	 8.181882000	-6.758955000
 C	-0.649493000	 9.550918000	-4.739368000
 C	 0.627226000	 11.753826000	-5.995502000
 H	 0.768728000	 10.410799000	-7.685288000
 H	-0.904595000	 10.784205000	-7.188922000
 H	-0.327297000	 7.292424000	-6.127236000
 H	-1.447993000	 8.329594000	-7.059217000
 H	 0.216408000	 8.041525000	-7.648444000
 C	-0.096223000	 10.765590000	-4.002789000
 H	-1.714403000	 9.691570000	-4.968043000
 H	-0.531425000	 8.654723000	-4.124092000
 H	 0.556482000	 12.679082000	-6.574073000
 H	 1.681009000	 11.586978000	-5.727839000
 O	-0.147841000	 11.937632000	-4.813799000
 H	-0.694793000	 10.964309000	-3.111564000
 H	 0.939007000	 10.569654000	-3.686999000

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

-Cu 0
LANL2DZ

