%nprocshared=12
%mem=20GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene) 

TS J-K

0 1
 C                 -3.22833500   -0.91450900    3.21855400
 C                 -4.50400000   -0.90786700    2.65172800
 C                 -4.66834700   -1.05511900    1.27485700
 C                 -3.55031900   -1.20651500    0.44198200
 C                 -2.23639800   -1.21089300    1.00322100
 C                 -2.11640300   -1.06188400    2.39565400
 H                 -5.38384100   -0.79109000    3.27960100
 H                 -5.66738400   -1.05345000    0.85779700
 H                 -1.12098500   -1.05066900    2.81995300
 C                 -1.10400800   -1.33467400    0.07528200
 O                 -3.62932800   -1.33754400   -0.90600000
 C                 -4.89358600   -1.35909300   -1.60114900
 H                 -5.54591000   -0.58570500   -1.17572600
 C                 -4.56238800   -0.99420800   -3.04174700
 H                 -3.87854900   -1.73262500   -3.47467600
 H                 -5.47607400   -0.96720800   -3.64581600
 H                 -4.07893800   -0.01395000   -3.08558000
 Ru                 0.74174300   -0.85197900    0.11132200
 C                  1.30000500    1.12854700   -0.10095100
 N                  2.57502800    1.55524100   -0.16035700
 N                  0.48194300    2.19438000   -0.16342600
 C                  2.68133100    3.01244100   -0.36615700
 H                  3.06877600    3.21521800   -1.37129100
 H                  3.36290900    3.45079300    0.36747800
 C                  1.22552800    3.47418200   -0.18721500
 H                  0.87055400    4.10300100   -1.00778200
 H                  1.06792700    4.00963700    0.75515800
 Cl                 1.20798000   -0.71503200    2.52108600
 Cl                 0.72082100   -1.16056600   -2.32032100
 H                 -1.44692400   -1.50218100   -0.94367800
 C                 -0.03504600   -2.98862900    0.40832700
 H                 -0.38428800   -3.18909900    1.41727300
 H                 -0.56942000   -3.50414600   -0.38758900
 C                  1.39235100   -2.84188100    0.22495400
 H                  1.82632400   -3.15936000   -0.72047700
 H                  2.02722300   -2.94867900    1.10213400
 C                 -0.95391300    2.18812200   -0.13752000
 C                 -1.64830800    2.17471400   -1.35917400
 C                 -1.62844500    2.26585300    1.09484000
 C                 -3.04685400    2.20916800   -1.32180100
 C                 -3.02563300    2.28912600    1.07945600
 C                 -3.75153200    2.25939600   -0.11614200
 H                 -3.59581500    2.19697600   -2.26051800
 H                 -3.55931100    2.31843900    2.02624100
 C                  3.72418000    0.69583800   -0.19753300
 C                  4.15585100    0.16806200   -1.42844700
 C                  4.42462200    0.44080500    0.99888400
 C                  5.23912700   -0.71917700   -1.41975000
 C                  5.50131100   -0.44808400    0.95336400
 C                  5.90869500   -1.05639600   -0.24073600
 H                  5.56911200   -1.14816500   -2.36361900
 H                  6.03901000   -0.66701700    1.87355000
 C                 -0.87323900    2.31853400    2.39801000
 H                 -0.28472400    3.24186100    2.48253800
 H                 -1.56253300    2.28795100    3.24720600
 H                 -0.17922900    1.47897100    2.49504000
 C                 -0.91211300    2.11310600   -2.67298300
 H                 -0.37415800    1.16410000   -2.77274600
 H                 -1.60764500    2.20119900   -3.51376600
 H                 -0.17273700    2.91876800   -2.76472500
 C                 -5.26073900    2.30051200   -0.09431900
 H                 -5.62746100    3.30687400    0.14923500
 H                 -5.68646900    2.02243000   -1.06448400
 H                 -5.66149600    1.61834600    0.66354600
 C                  4.08632600    1.16125000    2.27994900
 H                  4.59599300    2.13515400    2.31289100
 H                  3.01443500    1.33117800    2.38337800
 H                  4.41792600    0.58824900    3.15100500
 C                  3.55484600    0.59664600   -2.74440100
 H                  2.54558800    0.99223800   -2.63486400
 H                  4.18542600    1.37038700   -3.20554800
 H                  3.49679900   -0.24326900   -3.44173900
 C                  7.04352400   -2.05241100   -0.24742600
 H                  6.69340600   -3.04577800    0.06384800
 H                  7.48228900   -2.15781100   -1.24544700
 H                  7.83995600   -1.75925600    0.44637300
 H                 -3.09903200   -0.80188200    4.29100200
 C                 -5.54155300   -2.73631800   -1.47819200
 H                 -5.71838900   -3.00955000   -0.43344200
 H                 -6.50262800   -2.75174700   -2.00478500
 H                 -4.88941600   -3.49573100   -1.92414100

-O -N -C -H -Cl 0
cc-pvTZ
****
Ru     0
S    9   1.00
    208.2500000              0.0005230
     18.8471000             -0.0449130
     11.7818000              0.2576260
      7.3619500             -0.2091300
      4.2777100             -0.5106620
      1.1910700              0.8032470
      0.5485680              0.4984140
      0.1386940              0.0337660
      0.0676510             -0.0120940
S    9   1.00
    208.2500000             -0.0001750
     18.8471000              0.0148030
     11.7818000             -0.0875270
      7.3619500              0.0842820
      4.2777100              0.1549110
      1.1910700             -0.3381410
      0.5485680             -0.3160050
      0.1386940              0.2835260
      0.0676510              0.6092730
S    9   1.00
    208.2500000             -0.0001820
     18.8471000              0.0052730
     11.7818000             -0.0785570
      7.3619500             -0.0138970
      4.2777100              0.5479870
      1.1910700             -1.4980850
      0.5485680              0.4795000
      0.1386940              2.1402540
      0.0676510             -1.4545610
S    9   1.00
    208.2500000             -0.0006350
     18.8471000              0.0517470
     11.7818000             -0.3171890
      7.3619500              0.3298480
      4.2777100              0.6270530
      1.1910700             -3.4222090
      0.5485680              3.8479480
      0.1386940             -1.6239260
      0.0676510             -0.6032230
S    1   1.00
      0.0301410              1.0000000
P    8   1.00
     22.7753000             -0.0015440
     14.2340000              0.0257710
      5.9875500             -0.1865980
      1.6392400              0.4427740
      0.8278800              0.4781510
      0.4090100              0.2083690
      0.1718770              0.0246350
      0.0712710             -0.0002190
P    8   1.00
     22.7753000             -0.0001480
     14.2340000             -0.0091740
      5.9875500              0.0813740
      1.6392400             -0.2361250
      0.8278800             -0.2943330
      0.4090100              0.0150980
      0.1718770              0.6560890
      0.0712710              0.4389440
P    8   1.00
     22.7753000             -0.0000630
     14.2340000             -0.0114610
      5.9875500              0.0999930
      1.6392400             -0.3036410
      0.8278800             -0.3638860
      0.4090100              0.1659350
      0.1718770              0.7005450
      0.0712710              0.3189430
P    8   1.00
     22.7753000              0.0011030
     14.2340000             -0.0225190
      5.9875500              0.1821610
      1.6392400             -0.7313300
      0.8278800             -0.4901170
      0.4090100              1.5235390
      0.1718770             -0.0391820
      0.0712710             -0.8661830
P    1   1.00
      0.0292260              1.0000000
D    7   1.00
     25.8838000              0.0015230
      7.5925500             -0.0181620
      2.7129300              0.1096910
      1.3970800              0.2915970
      0.6825650              0.3620440
      0.3193780              0.2975140
      0.1417810              0.1610370
D    7   1.00
     25.8838000             -0.0015510
      7.5925500              0.0190350
      2.7129300             -0.1257740
      1.3970800             -0.3632850
      0.6825650             -0.2793510
      0.3193780              0.2457120
      0.1417810              0.5472610
D    7   1.00
     25.8838000              0.0026560
      7.5925500             -0.0337600
      2.7129300              0.2929230
      1.3970800              0.6173710
      0.6825650             -0.3625300
      0.3193780             -0.8031580
      0.1417810              0.3154610
D    1   1.00
      0.0580170              1.0000000
F    1   1.00
      1.6965000              1.0000000
F    1   1.00
      0.4754000              1.0000000
G    1   1.00
      1.0311000              1.0000000
****

RU     0
RU-ECP     4     28
g potential
  1
2      1.0000000              0.0000000
s-g potential
  2
2     11.50059000           209.78649300
2      5.06857500            30.21430700
p-g potential
  4
2     10.53263400            48.75124400
2     10.19201000            97.49652900
2      4.73489200             7.86018800
2      4.50906500            15.32975100
d-g potential
  4
2      8.87797700            26.96750600
2      8.76612200            40.43230300
2      3.17019600             3.34075800
2      3.22885100             5.25635200
f-g potential
  2
2      7.82024900            -8.84752500
2      7.83964700           -11.83551800



