%nprocshared=24
%mem=360GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine) opt=(calcfc,modredundant,maxstep=10) FREQ   SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,SOLVENT=dichloromethane) GEN pseudo=read  scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       2.193407926      0.618231173     -0.540460025
7        3.353008975      2.391432074     -0.856427025
7        3.662584000      2.634183049     -2.161377025
7        5.361314926     -0.491026000     -2.036265025
7        5.363926951      0.810443000     -2.410314025
7        2.288672951     -0.136480901     -2.462144000
7        3.057014951      0.488555074     -3.400085025
6        3.321539000      3.593515074     -0.243657025
6        3.590163049      4.619107049     -1.178114025
1        3.651929049      5.679221049     -0.983526025
6        3.806795049      3.960322049     -2.374096025
1        4.083683074      4.330228049     -3.349511025
6        3.187335975      3.786764049      1.216963975
6        4.106957951      3.161192025      2.094747975
6        4.060612926      3.471148025      3.456752975
1        4.763234926      2.992088000      4.131629975
6        3.146192926      4.401967000      3.975762975
6        2.252029926      5.009592000      3.091896975
1        1.517310926      5.713640000      3.481958951
6        2.248182951      4.709619025      1.727566951
6        5.142115975      2.184516049      1.587012975
1        5.804851975      1.868684049      2.397502975
1        4.684887975      1.300196025      1.146413975
6        3.111444877      4.695084975      5.456876975
1        2.573221901      5.626433975      5.670076975
1        4.118652877      4.777091951      5.875234000
1        2.602194852      3.889841975      6.002784951
6        1.206873975      5.349311025      0.832376951
1        1.585035975      6.257824025      0.348917951
1        0.319624975      5.627788049      1.410613926
1        0.894599975      4.675394025      0.031034951
6        6.543295926     -0.713091025     -1.434237049
6        7.323687951      0.468144975     -1.430134049
1        8.315506975      0.605215951     -1.035717049
6        6.529325975      1.413205975     -2.065363025
1        6.710329975      2.455578975     -2.289886025
6        6.883977951     -2.050310025     -0.894396049
6        6.754714025     -3.208988000     -1.702058074
6        7.089736074     -4.458037000     -1.165271099
1        6.989318148     -5.338794000     -1.793463123
6        7.563131049     -4.604729000      0.139834926
6        7.689146951     -3.450057025      0.922836951
1        8.047065901     -3.541594025      1.949982951
6        7.350370901     -2.183426025      0.434079975
6        6.282202074     -3.130748975     -3.134447099
1        6.431140049     -4.088377975     -3.643815099
1        6.829456099     -2.356188000     -3.689806074
1        5.226152074     -2.862167951     -3.201485099
6        7.886877099     -5.965760000      0.706940901
1        7.011628148     -6.405531975      1.204863000
1        8.688638173     -5.910599000      1.449087827
1        8.198033000     -6.661221025     -0.077190123
6        7.460383803     -0.996704025      1.368013975
1        6.596782753     -0.332316099      1.274645951
1        8.352657753     -0.389458975      1.160020000
1        7.527240803     -1.325646049      2.408084975
6        1.556983951     -1.054761926     -3.119329000
6        1.860102951     -1.020836951     -4.493093000
1        1.435820951     -1.646376951     -5.269110975
6        2.814428951     -0.029037951     -4.625523000
1        3.344602951      0.342547025     -5.487639025
6        0.628681975     -2.001734926     -2.461387975
6       -0.769997025     -1.852124975     -2.616979975
6       -1.615385000     -2.797808000     -2.035617951
1       -2.688579000     -2.671728049     -2.139975951
6       -1.117765951     -3.888502000     -1.320033951
6        0.269079049     -4.054366951     -1.245764951
1        0.673108074     -4.922307926     -0.721587975
6        1.153075025     -3.131298926     -1.806058975
6       -1.342635074     -0.726271000     -3.442834975
1       -2.424461074     -0.648335099     -3.299393049
1       -1.157297975     -0.889914951     -4.508689975
1       -0.895817173      0.235173025     -3.180868926
6       -2.054573926     -4.844279025     -0.626290951
1       -2.606576877     -4.331384049      0.169761099
1       -1.517179901     -5.689202025     -0.182164000
1       -2.806404951     -5.242147000     -1.317950926
6        2.641681025     -3.395263852     -1.784368000
1        2.893068049     -4.182899951     -1.069264123
1        3.217916975     -2.497921877     -1.547624827
1        2.980975049     -3.728071679     -2.777673025
5        4.157403975      1.505072049     -3.091309025
1        4.490145000      2.023847025     -4.130565025
1        5.761442951      2.632978049      0.798563975
7        0.966945197      1.185637901      2.213228099
6        0.999894074      1.299030000      0.897985099
1        0.642652975      2.300086975      0.620923197
6        0.374891148      2.227477803      3.077507197
1        1.065454074      2.424990655      3.903160271
1        0.303660247      3.134519901      2.485276321
6       -1.008252901      1.837831778      3.604233000
1       -0.980976000      0.937623630      4.223456778
1       -1.700666852      1.675398000      2.775971926
1       -1.392344926      2.659274630      4.222331148
6        1.424224271     -0.039703123      2.889019000
1        0.600933321     -0.411762197      3.514453975
1        1.604699321     -0.765352049      2.105494926
6        2.683780271      0.153182901      3.726912000
1        2.534368247      0.867674827      4.543006049
1        3.506929271      0.502870951      3.103647025
1        2.960404321     -0.807890123      4.170490926
29      -0.092406000     -0.161303975     -0.070853926
7       -1.519737975      1.329272025     -0.746637951
7       -2.530934000      1.514831025      0.162515025
7       -4.230022000     -1.854659975     -0.034679975
7       -3.924274000     -0.573049975     -0.392987975
7       -1.347920000     -1.222613975      1.240278049
7       -2.486868025     -0.587617975      1.666145025
6       -1.204536000      2.538664025     -1.211510975
6       -1.998789000      3.536749025     -0.608562025
6       -2.817520025      2.838461025      0.259210000
6       -5.009639975     -2.328860000     -0.990964000
6       -5.241739951     -1.377252000     -2.004422000
6       -4.537981975     -0.259165000     -1.563070000
6       -1.069557025     -2.151437975      2.160182049
6       -2.010029049     -2.132938975      3.204410025
6       -2.896828025     -1.125872975      2.839983025
5       -3.332219000      0.329470025      0.738557025
1       -4.212672025      0.784837025      1.391844000
35      -4.120348049      3.561266025      1.395257951
35      -1.981703025      5.383036000     -0.944922049
35       0.160007000      2.807266000     -2.465405000
35      -4.471409975      1.417833000     -2.400009025
35      -6.233725926     -1.562289025     -3.582685025
35      -5.682604951     -4.088926000     -0.912121000
35      -4.394869049     -0.560607975      3.805575000
35      -2.054775074     -3.205408975      4.738769025
35       0.391489975     -3.324642975      2.053908049
6        3.909979247     -2.088905592      1.035879173
7        3.603618469     -1.005242493      0.763125321
6        4.276067000     -3.460014691      1.355886000
1        4.842899877     -3.490241913      2.292007049
1        4.899428000     -3.867338666      0.553870000
1        3.374482901     -4.074510543      1.461472803

B 1 130 B

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

Cu 0
SDD





