%nproc=12
%Mem=12000MB
%Chk=Bh_MECP_ts2_T_relax
#p SCRF(SMD,Solvent=toluene) B3LYP/genecp EmpiricalDispersion=GD3 nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 Cu                -4.32502600   -2.02956300    1.08374300
 N                 -3.89828100   -2.05593300    3.04162600
 N                 -4.27546600   -4.09782700    1.05787500
 N                 -6.46522300   -2.15405200    1.60870200
 N                 -4.58120300   -2.95067100    3.81748200
 C                 -3.10194400   -1.33666000    3.84879500
 N                 -4.91729200   -4.73447600    2.08296700
 C                 -3.86529300   -5.02698600    0.18683000
 N                 -6.76472200   -3.07663600    2.56741600
 C                 -7.61252200   -1.59990200    1.21424900
 B                 -5.62270100   -3.91219700    3.18780500
 C                 -4.21854200   -2.79976000    5.11334000
 C                 -3.27435500   -1.78046400    5.16984900
 C                 -2.20188900   -0.25480000    3.34336600
 C                 -4.91654800   -6.07252700    1.85841500
 C                 -4.24769100   -6.29554100    0.66057800
 C                 -3.09418200   -4.66658500   -1.04117200
 C                 -8.10603800   -3.10961400    2.78059600
 C                 -8.68321700   -2.17400900    1.92882000
 H                 -6.05659800   -4.64431800    4.02714200
 C                 -4.78676800   -3.62733300    6.22289000
 C                 -5.55807800   -7.05660500    2.78548900
 C                 -8.75236500   -4.02571900    3.77262500
 H                 -1.94551600   -0.41955800    2.29716300
 H                 -2.68452800    0.72654600    3.40304700
 H                 -1.28011600   -0.21824200    3.93351500
 H                 -4.33800500   -3.32601000    7.17381700
 H                 -5.87262000   -3.50321400    6.30405600
 H                 -4.58968600   -4.69506400    6.07439200
 H                 -8.37557700   -3.85525800    4.78800900
 H                 -9.83401300   -3.86174900    3.78096400
 H                 -6.63978300   -6.89522100    2.86213500
 H                 -8.57141400   -5.08011500    3.53210800
 H                 -5.14590600   -6.99116700    3.79894400
 H                 -5.39368200   -8.07279400    2.41519700
 C                 -7.60994400   -0.52930000    0.16751400
 H                 -7.46536200    0.46401500    0.61157900
 H                 -6.79251600   -0.70808200   -0.53687200
 H                 -8.55544100   -0.51464200   -0.38484900
 H                 -3.36372700   -5.32668700   -1.87305900
 H                 -3.31383200   -3.63396200   -1.31759900
 H                 -2.01733000   -4.76806800   -0.86937100
 H                 -4.05964100   -7.25135600    0.19149200
 H                 -9.73590300   -1.94221400    1.84023100
 H                 -2.77116000   -1.41034400    6.05205700
 C                 -0.30849700   -5.83701800    1.19333300
 C                 -0.91743200   -4.88218800    2.02083600
 C                 -0.76533100   -3.52955600    1.76134900
 C                 -0.00307300   -3.06349700    0.64739200
 C                  0.59525100   -4.05560900   -0.18601200
 C                  0.44983200   -5.40874000    0.09379600
 H                 -0.43174900   -6.89704800    1.39587700
 H                 -1.52649400   -5.19865600    2.86321000
 H                 -1.25220100   -2.80383000    2.40475700
 H                  1.18095800   -3.75183900   -1.04840900
 H                  0.92276200   -6.14253100   -0.55466400
 C                  0.12240900   -1.67091600    0.41979600
 H                 -0.32989600   -1.00914900    1.14938600
 H                 -2.85584500   -1.01762900   -0.88653400
 C                  0.71765300   -1.02724100   -0.79354200
 H                  1.14868400   -0.05512100   -0.51844200
 H                  1.54329200   -1.63090800   -1.19062400
 C                 -0.29316200   -0.79831900   -1.94823500
 H                 -0.78479300   -1.74746600   -2.19976200
 H                  0.25995600   -0.48105500   -2.84214500
 C                 -1.35573900    0.27134800   -1.67507500
 H                 -1.88587600    0.50154200   -2.61203200
 H                 -0.88296600    1.19209300   -1.32016900
 N                 -2.29582900   -0.18401800   -0.63551000
 F                 -4.36391100   -1.86240500   -0.78265900
 S                 -3.36416700    0.91077700    0.00954200
 O                 -2.63880300    2.12425000    0.39458300
 O                 -4.11008500    0.16693500    1.06662800
 C                 -4.56173600    1.29941000   -1.27487600
 H                 -4.04932700    1.81295100   -2.09223400
 H                 -4.97941300    0.34513500   -1.60029400
 H                 -5.33111100    1.94469800   -0.84409400

Cu     0 
S   1   1.00
      8.1760000              1.0000000        
S   1   1.00
      2.5680000              1.0000000        
S   1   1.00
      0.9587000              1.0000000        
S   1   1.00
      0.1153000              1.0000000        
S   1   1.00
      0.0396000              1.0000000        
P   1   1.00
     25.6300000              1.0000000        
P   1   1.00
      3.1660000              1.0000000        
P   1   1.00
      1.0230000              1.0000000        
P   1   1.00
      0.0860000              1.0000000        
P   1   1.00
      0.0240000              1.0000000        
D   3   1.00
     41.3400000              0.0465424        
     11.4200000              0.2227824        
      3.8390000              0.4539059        
D   1   1.00
      1.2300000              1.0000000        
D   1   1.00
      0.3102000              1.0000000        
F   1   1.00
      3.5250000              1.0000000        
****
N C H B F S O 0
6-311+G**
****

CU     0
CU-ECP     2     10
d-ul potential
  3
1    511.9951763            -10.0000000        
2     93.2801074            -72.5548282        
2     23.2206669            -12.7450231        
s-ul potential
  4
0    173.1180854              3.0000000        
1    185.2419886             23.8351825        
2     73.1517847            473.8930488        
2     14.6884157            157.6345823        
p-ul potential
  4
0    100.7191369              5.0000000        
1    130.8345665              6.4990936        
2     53.8683720            351.4605395        
2     14.0989469             85.5016036        


