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

TS CD

0 1
 C                  1.64236800    2.04895800   -0.55421500
 Ru                 1.75610100   -0.11372900   -0.29008700
 C                  2.77229500   -1.81588000    0.29128300
 N                  4.10831600   -1.89903200    0.44457300
 N                  2.25029200   -3.05000600    0.45633300
 C                  4.56943100   -3.25891600    0.78666300
 H                  4.95630800   -3.27465100    1.81198800
 H                  5.36964200   -3.56626400    0.10856300
 C                  3.28977300   -4.08972800    0.61914900
 H                  3.06785000   -4.71597800    1.48687400
 H                  3.31586300   -4.72685700   -0.27154100
 Cl                 1.04555200    0.33839700    2.01549900
 Cl                 2.51916800   -0.54346800   -2.58331500
 C                  0.44865700    1.56042800   -1.19711800
 H                  0.41490600    1.54944200   -2.28302500
 H                 -0.47977000    1.84170000   -0.70667000
 H                  1.49563500    2.41405700    0.45686800
 C                  2.80359400    2.66420500   -1.22615800
 C                  2.98384400    2.69421000   -2.61789600
 C                  3.77484500    3.30959200   -0.41389300
 C                  4.08232500    3.31916100   -3.20059600
 H                  2.25410200    2.20479400   -3.25052100
 C                  4.87923700    3.94117300   -1.00047100
 C                  5.03183700    3.93963100   -2.38648600
 H                  5.62183400    4.42899100   -0.38153600
 H                  5.89508000    4.43247300   -2.82677100
 O                  3.56007200    3.25115500    0.92937600
 C                  4.27822600    4.10183200    1.84418000
 H                  5.35514100    3.99552400    1.65713300
 C                  5.03720000   -0.80819400    0.37948300
 C                  5.23866300   -0.01065400    1.52156300
 C                  5.79163000   -0.61447400   -0.79489400
 C                  6.15578500    1.04326700    1.43584400
 C                  6.68508700    0.45853700   -0.83255900
 C                  6.87488700    1.30256000    0.26656500
 H                  6.31546500    1.67003600    2.30977900
 H                  7.25094100    0.63637400   -1.74461200
 C                  0.86600600   -3.42674400    0.44684100
 C                  0.24917800   -3.79488000   -0.76318400
 C                  0.17873500   -3.49223500    1.67182900
 C                 -1.09895900   -4.16735200   -0.72889900
 C                 -1.16644100   -3.88171500    1.65547000
 C                 -1.82453100   -4.21376300    0.46671200
 H                 -1.59169800   -4.43556900   -1.66114600
 H                 -1.71261400   -3.91815900    2.59535300
 C                  5.71129800   -1.56515800   -1.96274100
 H                  4.74209900   -2.05974500   -2.02347100
 C                  4.50436300   -0.27858800    2.81113200
 H                  4.43444100   -1.35067500    3.02614900
 C                  0.86204700   -3.13871800    2.96817900
 H                  1.17730200   -2.09074300    2.96365500
 C                  1.01597700   -3.80876800   -2.06038400
 H                  1.78344600   -4.59449500   -2.05589100
 H                  4.19445900    3.32306600   -4.28088500
 H                  0.34860200   -4.00891000   -2.90482500
 H                  1.52542300   -2.85914400   -2.24577600
 H                  0.18728800   -3.28880200    3.81681600
 H                  1.75411000   -3.75441100    3.13871300
 H                  5.01737900    0.19756000    3.65300500
 H                  3.47871200    0.10342800    2.77268800
 H                  5.86950100   -1.03559600   -2.90694000
 H                  6.49386800   -2.33353300   -1.88067100
 C                 -0.00094400   -0.40441100   -0.88775000
 H                 -0.09064900   -0.72607100   -1.93413900
 C                 -1.27656800   -0.55424700   -0.10171400
 H                 -1.16758000   -1.47242200    0.48778600
 H                 -1.37652200    0.24540000    0.63823300
 C                 -3.79676500   -0.92208700   -0.16298400
 H                 -3.61925700   -1.76661200    0.51745000
 H                 -3.99698500   -0.04999500    0.47610600
 C                 -2.52685700   -0.67234100   -0.98447300
 H                 -2.38215900   -1.50293900   -1.69017600
 H                 -2.64952600    0.23611100   -1.59225400
 C                 -5.02695800   -1.21996000   -1.02699700
 H                 -5.20260600   -0.38493100   -1.72039200
 H                 -4.82214400   -2.10190800   -1.65306400
 C                 -6.29519000   -1.46343900   -0.20232200
 H                 -6.12014500   -2.28033100    0.51234800
 H                 -6.53090800   -0.56904200    0.38646100
 C                  7.86802100    2.43761300    0.19410000
 H                  8.89989600    2.06457500    0.24504800
 H                  7.76902000    2.98886000   -0.74736900
 H                  7.73462200    3.14564400    1.01925000
 C                 -3.27386100   -4.63906200    0.46843400
 H                 -3.79235700   -4.30146900    1.37186900
 H                 -3.80852400   -4.23843600   -0.40027000
 H                 -3.36392300   -5.73319300    0.42721900
 C                  3.84852800    5.55857900    1.68015300
 H                  4.39910000    6.19579300    2.38164100
 H                  4.03301600    5.92695200    0.66677000
 H                  2.77732600    5.65597300    1.89020100
 C                  3.95622000    3.55747300    3.22850800
 H                  4.24752100    2.50741300    3.30674000
 H                  4.48722300    4.13245700    3.99543000
 H                  2.88002300    3.62354000    3.42144700
 C                -13.04650600    5.03436600    0.02615800
 H                -13.82954400    4.51396300   -0.52331000
 H                -13.07059600    6.12113100   -0.00610800
 C                -12.11137200    4.37250300    0.70884600
 H                -11.34309200    4.93385100    1.24350100
 C                -12.00824900    2.87344500    0.79626000
 H                -12.03142800    2.55409500    1.84776600
 H                -12.85776600    2.39806100    0.29182800
 C                -10.70714000    2.37214200    0.17614100
 H                 -9.82976500    2.83102400    0.64636200
 H                -10.66324900    2.59228900   -0.89592100
 C                 -9.63295700   -1.13252100    0.18394000
 C                 -8.74905000   -2.04284100   -0.26119800
 H                 -8.92540200   -3.07689300    0.03646300
 C                 -7.51747900   -1.79700700   -1.08598900
 O                -10.65949400    0.94369400    0.37460200
 C                 -9.55277700    0.31648200   -0.09140200
 O                 -8.64170900    0.90997500   -0.64611000
 H                -10.48311200   -1.44675200    0.78256100
 H                 -7.29789300   -2.69476300   -1.67855100
 H                 -7.68254000   -0.96517400   -1.77547100

-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




