%nprocshared=36
%mem=150GB
#p b3lyp genecp EmpiricalDispersion=GD3 scrf=(smd,solvent=toluene)

tsBC-noloose3_sp

0 1
 C	-2.851983000	 1.239117000	 0.357715000
 Ru	-1.253930000	 0.192404000	 0.358442000
 C	-1.242826000	-1.794055000	-0.215963000
 N	-2.281861000	-2.514901000	-0.675731000
 N	-0.148656000	-2.580944000	-0.186826000
 C	-1.933389000	-3.937728000	-0.883514000
 H	-2.251670000	-4.267896000	-1.875053000
 H	-2.441168000	-4.552939000	-0.132325000
 C	-0.406007000	-3.936488000	-0.712917000
 H	 0.125428000	-4.073657000	-1.661033000
 H	-0.055176000	-4.690381000	-0.003439000
 Cl	-1.099960000	 0.849530000	-2.013670000
 Cl	-1.131719000	-0.503469000	 2.704436000
 C	-0.011799000	 1.798691000	 0.959305000
 C	-1.326173000	 2.406550000	 0.974449000
 H	-1.755275000	 2.608905000	 1.952226000
 H	-1.519043000	 3.158225000	 0.210845000
 H	 0.358541000	 1.503142000	 1.941228000
 H	-3.037037000	 1.665639000	-0.625252000
 C	-4.048904000	 1.338451000	 1.202860000
 C	-4.105274000	 0.993881000	 2.564442000
 C	-5.252033000	 1.796391000	 0.580963000
 C	-5.284443000	 1.082621000	 3.297926000
 H	-3.197767000	 0.637747000	 3.034182000
 C	-6.439721000	 1.877688000	 1.321555000
 C	-6.452027000	 1.519472000	 2.669375000
 H	-7.353990000	 2.223095000	 0.854648000
 H	-7.382935000	 1.588596000	 3.226719000
 O	-5.167678000	 2.107645000	-0.736589000
 C	-6.263043000	 2.715597000	-1.452585000
 H	-7.188112000	 2.176911000	-1.213367000
 C	-3.635327000	-2.063748000	-0.837447000
 C	-4.084765000	-1.719137000	-2.124352000
 C	-4.493647000	-2.034632000	 0.276457000
 C	-5.408944000	-1.290592000	-2.265066000
 C	-5.803114000	-1.583726000	 0.086721000
 C	-6.276110000	-1.200822000	-1.172050000
 H	-5.766498000	-1.013821000	-3.254412000
 H	-6.464816000	-1.522045000	 0.947338000
 C	 1.150526000	-2.187236000	 0.282232000
 C	 1.522937000	-2.499487000	 1.604706000
 C	 2.042474000	-1.545024000	-0.597069000
 C	 2.766907000	-2.056050000	 2.061219000
 C	 3.275388000	-1.115032000	-0.088780000
 C	 3.648879000	-1.343299000	 1.240007000
 H	 3.055159000	-2.272778000	 3.087861000
 H	 3.962831000	-0.595184000	-0.752412000
 C	-4.023219000	-2.471973000	 1.639549000
 H	-3.218917000	-1.833001000	 2.013602000
 C	-3.171703000	-1.804509000	-3.320777000
 H	-2.865185000	-2.839096000	-3.523998000
 C	 1.706873000	-1.347869000	-2.053715000
 H	 1.459122000	-2.303084000	-2.534118000
 C	 0.648057000	-3.344608000	 2.496437000
 H	 0.883145000	-4.410245000	 2.359883000
 H	-5.292128000	 0.808758000	 4.348875000
 H	 0.848570000	-0.684253000	-2.191078000
 H	 2.558032000	-0.917194000	-2.590678000
 H	 0.816401000	-3.103999000	 3.550034000
 H	-0.412208000	-3.196413000	 2.289558000
 H	-4.844320000	-2.439570000	 2.362028000
 H	-3.634962000	-3.498672000	 1.619048000
 H	-3.671639000	-1.427302000	-4.218531000
 H	-2.266701000	-1.211336000	-3.160995000
 C	-6.389151000	 4.189984000	-1.076925000
 H	-7.219682000	 4.650584000	-1.623937000
 H	-6.570155000	 4.321539000	-0.005761000
 H	-5.466104000	 4.720777000	-1.336143000
 C	-5.935580000	 2.509738000	-2.924794000
 H	-4.999593000	 3.017760000	-3.181947000
 H	-5.815116000	 1.444839000	-3.142406000
 H	-6.737770000	 2.914167000	-3.551990000
 C	-7.699838000	-0.727623000	-1.341886000
 H	-8.395612000	-1.575050000	-1.411651000
 H	-8.017744000	-0.119896000	-0.487245000
 H	-7.821385000	-0.130650000	-2.252197000
 C	 4.989255000	-0.888729000	 1.764014000
 H	 5.486307000	-0.189077000	 1.087161000
 H	 4.887687000	-0.401085000	 2.741064000
 H	 5.664733000	-1.744260000	 1.898814000
 C	 6.169309000	-3.695643000	-0.476576000
 H	 5.325584000	-3.016031000	-0.376383000
 H	 5.983281000	-4.739554000	-0.233738000
 C	 7.366970000	-3.278034000	-0.891019000
 H	 8.181741000	-3.999242000	-0.981867000
 C	 7.708520000	-1.856409000	-1.246768000
 H	 8.024284000	-1.793887000	-2.298041000
 H	 6.835377000	-1.207956000	-1.122332000
 C	 8.854008000	-1.324479000	-0.379984000
 H	 9.750185000	-1.941823000	-0.487240000
 H	 8.563014000	-1.291809000	 0.673260000
 C	 9.023677000	 2.304966000	-0.918106000
 C	 8.485441000	 3.510365000	-0.654489000
 H	 8.942856000	 4.365656000	-1.151740000
 C	 7.290642000	 3.794994000	 0.214319000
 H	 7.295895000	 4.849828000	 0.514285000
 H	 7.343408000	 3.184827000	 1.120627000
 C	 5.964817000	 3.464509000	-0.508630000
 H	 6.048036000	 2.454416000	-0.923932000
 H	 5.820897000	 4.148323000	-1.356622000
 C	 4.749354000	 3.511181000	 0.423574000
 H	 4.602781000	 4.530275000	 0.810296000
 H	 4.952797000	 2.873537000	 1.295797000
 C	 3.471946000	 3.015915000	-0.263880000
 H	 3.681000000	 2.038572000	-0.723448000
 H	 3.202961000	 3.690818000	-1.089514000
 C	 2.278644000	 2.851565000	 0.684534000
 H	 1.976384000	 3.825533000	 1.095498000
 H	 2.589104000	 2.233292000	 1.539325000
 C	 1.090054000	 2.169607000	-0.014376000
 H	 1.467968000	 1.256294000	-0.489544000
 H	 0.696336000	 2.790206000	-0.825175000
 O	 9.265649000	-0.007698000	-0.810458000
 C	 8.523601000	 1.033284000	-0.360534000
 O	 7.575226000	 0.894588000	 0.397388000
 H	 9.876795000	 2.220917000	-1.584903000

-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

