%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(calcfc,modredundant,maxstep=1)  FREQ SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       2.564934373      1.154068941     -0.209625492
7       -3.623426298      1.699119298      0.183065298
7       -4.811311000      1.119888000      0.417396000
7       -4.566984702     -0.461934000     -1.755371000
7       -4.621137702     -1.165787000     -0.612136000
7       -2.543452000     -1.248773000      1.289508000
7       -3.701371000     -0.734147000      1.724133000
6       -3.878660298      2.940950000     -0.232419702
6       -5.268286298      3.181282000     -0.255541000
6       -5.830698298      1.979364000      0.157929000
6       -4.354480702     -1.335623000     -2.739009000
6       -4.275004000     -2.644852000     -2.232612000
6       -4.458967000     -2.497519000     -0.862846000
6       -1.821359000     -1.537358000      2.371412000
6       -2.520046000     -1.192285000      3.546223000
6       -3.727075000     -0.675429000      3.085124000
5       -4.852871000     -0.394625000      0.733857000
1       -5.898905000     -0.687106000      1.218481000
35      -6.128215298      4.790108000     -0.721776000
35      -3.978102000     -4.244800000     -3.180563000
35      -1.956306298     -1.405075000      5.333212000
6       -0.165417105      0.327829597     -1.245280105
7        0.922038194      0.579933105     -0.941426105
6       -1.532976403      0.036593492     -1.594384403
1       -1.762749105      0.452466388     -2.576254105
1       -2.186665403      0.484812194     -0.845573105
1       -1.683181702     -1.047167209     -1.611795298
6       -7.257778298      1.556670000      0.312757000
9       -7.533847000      0.463465000     -0.439207000
9       -7.550031298      1.241026702      1.593157000
9       -8.108493298      2.531068702     -0.064924000
6       -2.735323298      3.831013298     -0.587648000
9       -3.057721298      4.695622298     -1.572674702
9       -2.309880000      4.575917000      0.462045298
9       -1.674192298      3.106831298     -1.007685298
6       -4.412887000     -3.580464000      0.169694000
9       -5.130177000     -4.653219000     -0.228276000
9       -3.149009000     -4.012275000      0.382217000
9       -4.913168000     -3.184369000      1.357368000
6       -4.233965702     -0.847358000     -4.145753000
9       -5.410847000     -0.863802702     -4.806979702
9       -3.767554702      0.419258000     -4.187274000
9       -3.376650000     -1.616207000     -4.866067000
6       -4.928390000     -0.174890000      3.824478000
9       -5.961554000     -1.045529000      3.745579000
9       -4.667223000      0.019891000      5.128851000
9       -5.366230000      1.001169000      3.319523000
6       -0.506673298     -2.223394298      2.158699298
9       -0.698586298     -3.451668298      1.616112298
9        0.286400000     -1.540465298      1.299602298
9        0.176612702     -2.395710298      3.302709298
7        4.524827000      3.285502911      0.468723806
7        3.824485000      2.213124911      2.196625806
6        3.765566194      2.209359015      0.829943806
6        5.042931508      3.939395105      1.583617806
1        5.657782314      4.823560702      1.489314806
6        4.597986508      3.266393105      2.671022806
1        4.752032612      3.430793702      3.725361806
6        3.125489000      1.292188508      3.068626105
6        1.720245000      1.397875508      3.193533806
6        1.089533000      0.520049105      4.080493403
1        0.018177702      0.558605105      4.199895105
6        1.820912702     -0.407601298      4.826298000
1        1.299757702     -1.082022702      5.498594597
6        3.202722702     -0.479323298      4.688828597
1        3.761699702     -1.202835702      5.275424194
6        3.884208000      0.367303105      3.806370000
6        0.902772298      2.453890209      2.457318911
1        1.391957298      2.661938717      1.503573612
6        5.401983000      0.269485702      3.700284597
1        5.728073000      0.859811105      2.837245298
6        6.076232403      0.856973895      4.955324298
1        5.798067105      0.287816492      5.844703895
1        5.794307806      1.901058895      5.121299403
1        7.167617403      0.814006194      4.854340895
6        5.866628597     -1.173646298      3.458640089
1        6.946992597     -1.192616298      3.289832089
1        5.381000597     -1.609187194      2.585853388
1        5.659244597     -1.816241702      4.318332686
6        4.546002000      3.892379508     -0.842586895
6        3.516787000      4.806585806     -1.147047298
6        3.583810298      5.474756702     -2.372271000
1        2.800472298      6.174841000     -2.642458403
6        4.649615298      5.266680000     -3.246897000
1        4.695813298      5.807875597     -4.186973702
6        5.652725000      4.353283702     -2.921719597
1        6.468786298      4.190701000     -3.614391597
6        5.615483000      3.633295105     -1.719341895
6        2.354059000      5.080301209     -0.196295298
1        2.547662298      4.568806209      0.748041702
6        6.712515000      2.623498105     -1.408039194
1        6.466258000      2.130587806     -0.461725492
6        6.771253895      1.532485702     -2.496798492
1        6.962616194      1.965362000     -3.485738194
1        5.835907895      0.973657403     -2.546751089
1        7.579499895      0.826923702     -2.290736194
6        8.072967000      3.315450403     -1.241286298
1        8.844489000      2.578858702     -0.973461597
1        8.042117403      4.072375105     -0.450877000
1        8.387433000      3.807172000     -2.168235000
6       -0.526292000      1.995874806      2.119620105
1       -1.152513702      1.908557000      3.014225403
1       -0.526180895      1.033481209      1.606834000
1       -0.997493000      2.729747508      1.468364508
6        0.885411194      3.771102105      3.252111717
1        0.319544492      4.537104806      2.712716821
1        1.901188194      4.151343806      3.422016120
1        0.410744194      3.627970298      4.232554717
6        1.037949298      4.510869612     -0.757441000
1        0.211854298      4.709580612     -0.064856298
1        1.107237597      3.427903612     -0.896779702
1        0.788710000      4.962119314     -1.720821298
6        2.217898403      6.576996209      0.123614000
1        1.956391806      7.160967209     -0.762451000
1        3.149164403      6.983502508      0.532644702
1        1.424506702      6.732432612      0.864997298
6        3.487632403     -1.858727627     -1.297280508
7        3.168722806     -1.982320418     -2.627314209
7        4.584567806     -2.668600821     -1.184896911
6        4.032484209     -2.840347612     -3.308130612
1        3.916585612     -3.058165806     -4.357637314
6        4.932944911     -3.276331314     -2.397094314
1        5.767696314     -3.956999911     -2.482174717
6        5.245182105     -3.072358418      0.032976791
6        6.585240403     -2.688375314      0.231423194
6        7.299584702     -3.303200508      1.268160298
1        8.340453000     -3.042027105      1.426386702
6        6.683790000     -4.221038105      2.114109702
1        7.254996000     -4.689756000      2.916376806
6        5.333329702     -4.513662806      1.956136000
1        4.857651000     -5.203274702      2.643150403
6        4.581610403     -3.954970612      0.914331895
6        7.262788403     -1.608183314     -0.601841806
1        6.521318105     -1.186654717     -1.288414911
6        3.121483403     -4.351676612      0.719314895
1        2.620930105     -3.523201911      0.204433194
6        3.014875702     -5.597795612     -0.177120403
1        3.498599000     -6.458145612      0.300691298
1        3.495489403     -5.435917314     -1.148564403
1        1.965229702     -5.853129911     -0.353626403
6        2.374418702     -4.560862508      2.045208895
1        1.313334702     -4.722588806      1.847724895
1        2.464891403     -3.689211508      2.696894194
1        2.738457298     -5.437197508      2.590949597
6        1.962960806     -1.510122314     -3.262316105
6        1.953970806     -0.252337911     -3.890794298
6        0.804953105      0.112512194     -4.608705895
1        0.767601105      1.071913895     -5.112894492
6       -0.298663597     -0.737338105     -4.681614597
1       -1.183501597     -0.435686702     -5.233421895
6       -0.284349298     -1.956942806     -4.016204702
1       -1.162758000     -2.594977105     -4.041530000
6        0.844021403     -2.368689911     -3.288390105
6        3.141244806      0.693082089     -3.791086895
1        3.672642105      0.444603686     -2.866076895
6        0.810970702     -3.695754612     -2.537204806
1        1.757775403     -3.816486717     -2.006120209
6       -0.307662895     -3.695304209     -1.476740702
1       -1.298385597     -3.628191403     -1.939195298
1       -0.194734089     -2.852369209     -0.790260702
1       -0.277608597     -4.615713209     -0.889327403
6        0.666847194     -4.888000911     -3.500313508
1        0.683115492     -5.828604911     -2.938588508
1        1.481608791     -4.909675612     -4.226377209
1       -0.282759209     -4.841025806     -4.048043403
6        7.749808895     -0.461233209      0.309710194
1        8.487199194     -0.817452806      1.036484597
1        6.917545492     -0.016707911      0.855895388
1        8.232046597      0.324082791     -0.282839806
6        8.413796508     -2.168548911     -1.452524702
1        8.867765508     -1.377176911     -2.059706702
1        8.064682314     -2.955440314     -2.130147702
1        9.202385508     -2.593884806     -0.817133597
6        2.719509806      2.165095089     -3.685064492
1        3.591282806      2.776521388     -3.454846089
1        1.984743806      2.310439388     -2.888959492
1        2.293470508      2.543554492     -4.622198492
6        4.109346806      0.483874492     -4.968261895
1        3.602159806      0.675397194     -5.922132895
1        4.494013806     -0.540966508     -4.993576298
1        4.962350806      1.166818492     -4.893061194

B 1 117 B

Cu 0
SDD
F 1 1.00
3.525 1.0
 ****
B C N H BR F 0
6-31g(d,p)
 ****

Cu 0
SDD









