%nproc=8
%Mem=8000MB
%Chk=BDh_coop_2_OAcOH_carb_6prod_3
#p SCRF(SMD,Solvent=DiPhenylEther) B97D/genecp  nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full 

opt freq

0 3
 O                 -1.04169400    0.94835300    1.53287800
 C                  0.10940600    0.78798300    1.01621200
 O                  0.37446200    0.46462500   -0.19206600
 O                 -3.61282700    1.55708700   -1.41425000
 C                 -3.50782100    0.92907500   -2.52089700
 O                 -2.61203100    0.06541600   -2.80107500
 O                 -3.28337000   -0.94804300    0.44874000
 C                 -2.58468400   -1.91892800    0.00654000
 O                 -1.54704300   -1.84482900   -0.72336400
 C                 -3.06504400   -3.31735700    0.40398800
 H                 -4.09232200   -3.46189700    0.03379100
 H                 -2.41009700   -4.09639100   -0.00702900
 H                 -3.09301700   -3.39192900    1.50241900
 C                  1.32348800    1.00342100    1.92109600
 H                  1.86252400    0.04846700    2.03058200
 H                  2.01386000    1.71908300    1.44751600
 H                  1.02374800    1.37001700    2.91195000
 C                 -4.55695800    1.23878100   -3.58265700
 H                 -4.59515500    2.32358100   -3.75910500
 H                 -4.34673800    0.71399500   -4.52238000
 H                 -5.54305500    0.93365300   -3.19587700
 Cu                -0.97982100   -0.06630800   -1.60823900
 C                 -0.55521000    2.10227500   -3.84047100
 C                 -2.03669700    3.63707600   -4.61387900
 C                  0.38610700    1.39844400   -3.06580000
 C                 -1.09726400    1.57316600   -5.04691500
 C                 -2.88866700    4.74451900   -4.73826700
 C                 -2.04051500    2.55542100   -5.54376300
 C                  0.78357400    0.12155400   -3.53329400
 H                  0.85447700    1.85058500   -2.19368500
 C                 -0.68711200    0.30234200   -5.48325900
 C                 -3.75289200    4.76070600   -5.84300000
 H                 -2.89882300    5.53882700   -3.99187300
 C                 -2.91719400    2.59973500   -6.64317000
 C                  0.24088800   -0.42204600   -4.71900300
 H                  1.53464500   -0.43550700   -2.97051500
 H                 -1.09563100   -0.12301200   -6.40171500
 C                 -3.76640700    3.70537000   -6.78574400
 H                 -4.43768500    5.60142400   -5.96769100
 H                 -2.94527100    1.77917500   -7.36265900
 H                  0.55713700   -1.41331500   -5.04684400
 H                 -4.45723800    3.75001100   -7.62953900
 N                 -1.11924400    3.34979400   -3.59331400
 Cu                -2.79332900    1.00056900    0.40531300
 Ru                -3.19886800    4.47174100   -0.18902100
 Cl                -5.58619100    4.42092800   -0.09132500
 Cl                -3.18651700    6.57464800   -1.27598800
 C                 -2.27494700    5.99771500    2.55360100
 C                 -1.74893500    4.08086900    3.96087000
 C                 -1.32536900    5.17400700    3.18648100
 C                 -3.65021000    5.73231100    2.70683000
 H                 -1.95153500    6.84148300    1.94362900
 C                 -3.12672900    3.81621700    4.11388900
 H                 -1.01385700    3.43439100    4.44445500
 H                 -0.25926500    5.37874300    3.06971400
 C                 -4.07402800    4.64074500    3.48830700
 H                 -4.38543700    6.36885500    2.21446700
 H                 -3.45271200    2.96265900    4.71129600
 H                 -5.13875600    4.42616300    3.58732600
 O                 -3.03460400    2.90218500    0.99312100
 H                 -2.53357400    3.08035500    1.81980700
 C                 -0.67061400    4.46064900   -0.02048200
 C                 -1.04948700    3.68032000   -1.15796500
 C                 -0.82965200    4.16239400   -2.47019100
 C                 -0.28042500    5.43862800   -2.61786900
 C                  0.10667200    6.23479100   -1.47635600
 C                 -0.07541100    5.73568700   -0.18945500
 H                 -0.67156100    3.99723400    0.96305800
 H                 -1.32162800    2.63472000   -1.04134700
 H                  0.23054900    6.31203900    0.68388300
 C                  0.56475200    7.37193100   -3.43456400
 C                  0.99766200    8.40180000   -4.28030600
 C                  1.52601600    9.55096300   -3.67313900
 C                  1.62007400    9.66748100   -2.26660100
 C                  1.18379300    8.63220600   -1.42903800
 C                  0.64899500    7.46947900   -2.01288600
 H                  0.92427700    8.31302700   -5.36524100
 H                  1.87046100   10.37316600   -4.30326300
 H                  2.03641000   10.57696400   -1.83031500
 H                  1.25382200    8.72543600   -0.34367700
 N                  0.00561900    6.13745900   -3.76330300
 H                 -0.18899600    5.81239700   -4.70391500

Ru     0 
S   1   1.00
      2.5650000              1.0000000        
S   1   1.00
      1.5080000              1.0000000        
S   1   1.00
      0.5129000              1.0000000        
S   1   1.00
      0.1362000              1.0000000        
S   1   1.00
      0.0417000              1.0000000        
P   1   1.00
      4.8590000              1.0000000        
P   1   1.00
      1.2190000              1.0000000        
P   1   1.00
      0.4413000              1.0000000        
P   1   1.00
      0.0830000              1.0000000        
P   1   1.00
      0.0250000              1.0000000        
D   2   1.00
      4.1950000              0.0485729        
      1.3770000              0.5105223        
D   1   1.00
      0.4828000              1.0000000        
D   1   1.00
      0.1501000              1.0000000        
F   1   1.00
      1.2350000              1.0000000        
****
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        
****
O C H N Cl 0
6-311++G**
****

RU     0
RU-ECP     3     28
f-ul potential
  5
0    554.3796303             -0.0515270        
1    155.1066871            -20.1816536        
2     48.4976263           -105.9966915        
2     14.7701594            -42.2166788        
2      5.2077363             -3.7675024        
s-ul potential
  5
0     66.7118060              2.9578344        
1     77.3503632             25.3748707        
2     18.3571445            536.1262372        
2     11.8404727           -651.2057221        
2      8.1179479            381.3816943        
p-ul potential
  5
0     54.9937915              4.9651557        
1     13.9399212             23.8861501        
2     15.2118246            464.4631344        
2     10.5460691           -714.4451788        
2      7.5539486            377.5503594        
d-ul potential
  4
0     60.3444595              3.0352988        
1     45.2100305             23.2901723        
2     19.1190074            146.0926620        
2      4.2712090             28.9129770        
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        

