%nproc=8
%Mem=8000MB
%Chk=B9_3_alk_3_ts_ext
#p SCRF(SMD,Solvent=o-Xylene) B97D/genecp nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 O                 -0.98896700    2.62411800    3.01251000
 H                 -0.49989300    1.90920600    2.55900700
 H                 -1.27760300    3.17811200    2.26255700
 O                 -4.70946300   -0.11381500   -1.39988800
 H                 -4.94870000    0.43269700   -0.59246800
 H                 -5.35167600   -0.85129800   -1.41842200
 O                 -2.23736000    2.87193500    0.39476100
 C                 -1.68467100    2.82194800   -0.75141000
 O                 -1.70324800    1.76531800   -1.48981200
 O                 -0.76461800    0.52643500    1.05911200
 C                 -0.26321700   -0.34985900    0.28618600
 O                 -0.88181400   -1.08686700   -0.55208800
 O                 -3.05352800   -0.46608600    2.44027700
 C                 -3.41824200   -1.57892500    1.93746200
 O                 -3.50749700   -1.84762100    0.69554200
 C                 -3.82180100   -2.67130200    2.91852000
 H                 -4.90265200   -2.57353000    3.11471300
 H                 -3.63060600   -3.66440000    2.48907100
 H                 -3.28544800   -2.54979700    3.86984300
 C                  1.24850300   -0.54154400    0.38140600
 H                  1.60892300   -1.27871500   -0.34743200
 H                  1.74551800    0.42807400    0.22125400
 H                  1.50091800   -0.87742000    1.39977600
 C                 -0.95061400    3.99419500   -1.28429600
 C                 -0.50384600    5.04778700   -0.46674400
 C                 -0.60537800    3.94621400   -2.66311500
 C                  0.33778500    6.03303900   -0.99957600
 H                 -0.79468600    5.06489900    0.58480900
 C                  0.24176700    4.94944500   -3.18575900
 C                  0.72355500    5.96768800   -2.35384200
 H                  0.69949300    6.84390300   -0.36548400
 H                  0.49310500    4.94418300   -4.24682700
 H                  1.39024200    6.72775500   -2.76663300
 Cu                -2.74501900    1.12657000    1.29857900
 Cl                -5.06430200    1.58940800    1.14319600
 H                  1.86034000    0.85123900   -2.19188800
 C                  1.32040800    0.84391300   -3.13378300
 C                  0.26308200   -0.09462600   -3.50018000
 C                  1.45857700    1.76842300   -4.19224000
 C                 -0.19410700    0.22498900   -4.80659500
 H                 -0.13288100   -0.88477200   -2.86941100
 C                  0.48212400    1.42970900   -5.21697800
 H                  2.11236900    2.63618000   -4.20825300
 H                 -0.99153500   -0.28533900   -5.33659600
 H                  0.34060300    1.95906800   -6.15631500
 Cl                -2.71303400   -1.86795300   -3.18190700
 Cu                -2.82493800   -0.96675600   -1.01932800
 Rh                -0.67674400    1.96074000   -3.40237600
 C                 -2.18713700    3.63631500   -3.87081500
 C                 -2.58599000    2.40337900   -3.97065500
 C                 -2.48309700    4.91406400   -4.51350000
 C                 -2.81165400    4.91562500   -5.89006200
 C                 -2.52897700    6.12655800   -3.78715700
 C                 -3.18010900    6.10892200   -6.52610000
 H                 -2.77213800    3.97747700   -6.44632300
 C                 -2.90179800    7.31354400   -4.42818500
 H                 -2.28267200    6.12408900   -2.72586100
 C                 -3.22344500    7.30948300   -5.79767900
 H                 -3.42952000    6.10162500   -7.58893800
 H                 -2.94562100    8.24401400   -3.85910300
 H                 -3.50733500    8.23929400   -6.29457100
 C                 -3.71461800    1.51874400   -4.31765800
 H                 -3.46940800    0.90512600   -5.19959100
 H                 -3.93188400    0.82422500   -3.49191900
 H                 -4.61273000    2.12408700   -4.53273400

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        
****
Rh     0 
S   1   1.00
      2.6460000              1.0000000        
S   1   1.00
      1.7510000              1.0000000        
S   1   1.00
      0.5713000              1.0000000        
S   1   1.00
      0.1438000              1.0000000        
S   1   1.00
      0.0428000              1.0000000        
P   1   1.00
      5.4400000              1.0000000        
P   1   1.00
      1.3290000              1.0000000        
P   1   1.00
      0.4845000              1.0000000        
P   1   1.00
      0.0869000              1.0000000        
P   1   1.00
      0.0257000              1.0000000        
D   2   1.00
      3.6690000              0.0760059        
      1.4230000              0.5158852        
D   1   1.00
      0.5091000              1.0000000        
D   1   1.00
      0.1610000              1.0000000        
F   1   1.00
      1.3500000              1.0000000        
****
O Cl C H 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        
RH     0
RH-ECP     3     28
f-ul potential
  5
0    600.3243032             -0.0538958        
1    157.6910176            -20.1316282        
2     49.8841995           -105.3654121        
2     15.5966895            -42.3274370        
2      5.5099296             -3.6654043        
s-ul potential
  5
0     59.3442526              2.9753728        
1     83.7426061             25.1230306        
2     18.4530248            626.0926145        
2     12.4194606           -812.2549385        
2      8.8172913            467.3729340        
p-ul potential
  5
0     53.4309068              4.9537213        
1     65.6671843             20.4871116        
2     16.8369862            598.0120139        
2     11.3042136           -718.4059028        
2      8.0312444            382.8173151        
d-ul potential
  4
0     64.3993653              3.0279532        
1     43.4625053             24.7526516        
2     19.4020301            142.6844289        
2      4.6879328             32.1406857        


