%nprocshared=36
%mem=180GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene) 

HG-II precursor

0 1
 Ru                 0.19677300    0.42647600   -0.04440200
 C                  0.14545800   -1.56718200   -0.00276800
 N                  1.30836200   -2.27776900   -0.01147200
 N                 -0.86596900   -2.46757100    0.02299900
 C                  1.11996400   -3.73492400   -0.00561300
 H                  1.61352700   -4.17680400    0.86638200
 H                  1.55598200   -4.17481700   -0.90924100
 C                 -0.41027000   -3.87107300    0.04315700
 H                 -0.76304800   -4.36743500    0.95322800
 H                 -0.81649100   -4.41045000   -0.81835300
 Cl                 0.65717700    0.64253600    2.30544100
 Cl                 0.47972600    0.54506600   -2.42217400
 C                 -1.58546700    0.86601800   -0.00079000
 C                 -1.98258000    2.25357900   -0.09757000
 C                 -3.33183000    2.65231800   -0.14218800
 C                 -0.97689800    3.24919600   -0.16591400
 C                 -3.67307600    3.99662100   -0.25615000
 H                 -4.10046700    1.88540600   -0.08969700
 C                 -1.30937400    4.59787200   -0.28222100
 C                 -2.66022100    4.95869100   -0.32727500
 H                 -0.54494100    5.36346600   -0.33439600
 H                 -2.91812900    6.01047800   -0.41733500
 H                 -2.40826600    0.15832700    0.08603300
 O                  0.29120800    2.74392100   -0.12153400
 C                  1.46030600    3.61885500    0.00083700
 H                  1.33745200    4.41346400   -0.74373500
 H                 -4.71588600    4.29747800   -0.29037500
 C                 -2.26816200   -2.19616600    0.06468200
 C                 -2.97826500   -2.08586600   -1.14246800
 C                 -2.89655600   -2.04319400    1.31213200
 C                 -4.34796600   -1.80983600   -1.07669100
 C                 -4.26799600   -1.76881900    1.32857400
 C                 -5.00993300   -1.65128100    0.14694400
 H                 -4.90883200   -1.70741300   -2.00324400
 H                 -4.76588200   -1.63406800    2.28642200
 C                  2.62365900   -1.70832400   -0.03204000
 C                  3.25085700   -1.45351800   -1.26767500
 C                  3.28550400   -1.45692000    1.18709800
 C                  4.49490400   -0.81354900   -1.25785300
 C                  4.52821400   -0.81757400    1.14413400
 C                  5.13483900   -0.46133600   -0.06560000
 H                  4.97493500   -0.58999800   -2.20847000
 H                  5.03517700   -0.59615600    2.08111800
 C                  2.73065800   -1.93318000    2.50641200
 H                  2.99531400   -1.24721600    3.31572200
 H                  1.64433700   -2.01832900    2.49071100
 H                  3.15323900   -2.91785200    2.75387900
 C                  2.66621900   -1.92967900   -2.57413400
 H                  1.58899300   -2.08263800   -2.51458600
 H                  2.85084200   -1.20864000   -3.37497600
 H                  3.13756100   -2.87941600   -2.86571100
 C                  6.44212600    0.29387800   -0.08241000
 H                  7.02532300    0.07188000   -0.98300500
 H                  6.26433000    1.37788900   -0.06864200
 H                  7.05821500    0.05490400    0.79163800
 C                 -2.26432900   -2.18747000   -2.46660000
 H                 -1.70822800   -3.12825700   -2.56051700
 H                 -2.97254700   -2.13221900   -3.29930100
 H                 -1.53826600   -1.37334800   -2.57899300
 C                 -6.49567700   -1.38347700    0.19175900
 H                 -7.06400600   -2.32322700    0.22271500
 H                 -6.77392500   -0.80674900    1.08071300
 H                 -6.83165300   -0.83053100   -0.69241300
 C                 -2.09543600   -2.09316500    2.58865400
 H                 -1.52220500   -3.02398700    2.67702700
 H                 -1.37401700   -1.26792500    2.62628100
 H                 -2.74793200   -2.01712800    3.46408800
 C                  2.67322700    2.77623600   -0.36067500
 H                  2.83184600    1.98616000    0.38058100
 H                  2.55164400    2.31842400   -1.34580800
 H                  3.56276600    3.41660800   -0.37300700
 C                  1.53287400    4.18592600    1.41321500
 H                  2.40139700    4.84922400    1.49816100
 H                  0.63783900    4.76009700    1.67018100
 H                  1.63358200    3.36669000    2.13088000

-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




