%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       1.935845977      0.562148930     -0.479491023
7        3.145896000      2.294705977     -0.654149000
7        3.317113000      2.621118977     -1.964984977
7        5.077144000     -0.373342023     -1.883381000
7        5.068050000      0.869066977     -2.434296000
7        2.029987000     -0.204035023     -2.398479000
7        2.724319000      0.519334977     -3.326026000
6        3.213790977      3.452364977      0.046762023
6        3.388011977      4.532372977     -0.842386977
1        3.495831977      5.575109977     -0.583110977
6        3.457638977      3.956389977     -2.099311977
1        3.632772977      4.394658977     -3.071379977
6        3.377285000      3.525240977      1.515667000
6        4.567189000      3.012643977      2.087521023
6        4.792713000      3.187752000      3.452750000
1        5.707623000      2.785696977      3.887387000
6        3.883214000      3.863978000      4.274874000
6        2.730056000      4.390938000      3.686024000
1        2.013932000      4.933596023      4.303627000
6        2.465737000      4.241132000      2.319693000
6        5.599377977      2.321654977      1.235072023
1        6.473034977      2.044412977      1.830108023
1        5.207621000      1.419853977      0.764745023
6        4.129485000      3.993668000      5.758508000
1        3.622287000      4.869245000      6.175588000
1        5.198057000      4.076853000      5.981879000
1        3.754627000      3.112579000      6.295752000
6        1.215896000      4.838195023      1.721221000
1        1.449610023      5.693949023      1.083066023
1        0.521991000      5.173021000      2.494498000
1        0.697935000      4.114521047      1.088989977
6        6.345430000     -0.603821000     -1.509520000
6        7.166465000      0.511042000     -1.803450977
1        8.229164000      0.613116000     -1.635203977
6        6.308601000      1.423846000     -2.394639977
1        6.490207000      2.411380000     -2.796621977
6        6.767376023     -1.928853000     -0.977991000
6        6.734946047     -3.057680000     -1.829399000
6        7.160743094     -4.300395000     -1.340364023
1        7.124300094     -5.166767000     -1.997514023
6        7.643430117     -4.449778977     -0.033760023
6        7.681305117     -3.319886977      0.789476977
1        8.042464141     -3.420048977      1.812760977
6        7.244522070     -2.068762000      0.346243000
6        6.280070000     -2.939277023     -3.269076000
1        6.318051023     -3.908591023     -3.774817000
1        6.926898977     -2.242769000     -3.817036000
1        5.267341000     -2.543491047     -3.342848977
6        8.128825141     -5.792212977      0.463383977
1        7.592765141     -6.614288977     -0.021497023
1        7.998608141     -5.889605977      1.545874977
1        9.196606141     -5.931917977      0.250858977
6        7.229207023     -0.898558000      1.301344000
1        6.207427023     -0.554647047      1.478277023
1        7.788149000     -0.041887977      0.910637000
1        7.663049047     -1.177701000      2.268112000
6        1.358549977     -1.155529000     -3.085965000
6        1.620460977     -1.027818000     -4.461824000
1        1.229509977     -1.648866000     -5.253990000
6        2.491741000      0.040453977     -4.565561000
1        2.967846000      0.490365977     -5.424816000
6        0.585989977     -2.250156977     -2.450991977
6       -0.825129023     -2.239295000     -2.414315977
6       -1.495717023     -3.305329000     -1.802480977
1       -2.578192023     -3.279185000     -1.751766000
6       -0.812033023     -4.403933977     -1.279891953
6        0.584385000     -4.438777953     -1.412411930
1        1.131405000     -5.306079953     -1.044113906
6        1.295488000     -3.390536977     -1.999897953
6       -1.625669023     -1.177250000     -3.130495000
1       -2.566522023     -0.977751000     -2.622907023
1       -1.863162000     -1.521579000     -4.144893000
1       -1.084512023     -0.238627000     -3.222389000
6       -1.575139023     -5.524985977     -0.622049977
1       -2.194735023     -5.143926977      0.196836023
1       -0.902717023     -6.284601977     -0.207509953
1       -2.245355000     -6.017699977     -1.332269977
6        2.782502977     -3.496656977     -2.208137977
1        3.192350977     -4.367634977     -1.684482953
1        3.312473000     -2.604016977     -1.866730000
1        3.008990953     -3.615170023     -3.274666977
5        3.794141000      1.563413977     -2.992468000
1        4.070845000      2.152674977     -4.007154000
1        5.939382000      2.972008977      0.419059023
7        1.179780000      0.803902953      2.467453953
6        0.908310000      0.922553047      1.181421977
1        0.314966094      1.828214117      1.020736000
6        0.604618070      1.718347953      3.482484023
1        1.389123094      1.946010836      4.210345047
1        0.336192164      2.643612000      2.977869070
6       -0.624012977      1.112643000      4.152773953
1       -0.406639070      0.149735953      4.625744906
1       -1.421352977      0.973065117      3.421443930
1       -0.986164930      1.798398000      4.930546000
6        1.959676953     -0.335285117      3.007663883
1        1.810994813     -0.352814305      4.087528859
1        1.542548047     -1.253755070      2.587037625
6        3.445501000     -0.235027023      2.675442070
1        3.896054906      0.647672000      3.141468164
1        3.592781117     -0.170445953      1.595543094
1        3.959085000     -1.125869000      3.043923094
29       0.067920719     -0.724878695      0.338244930
7       -1.517085047      1.275298000     -1.121833977
7       -2.115167047      1.593705023      0.066404023
7       -4.106733047     -1.466516977     -0.351319000
7       -3.937546047     -0.118160977     -0.420179000
7       -1.560631070     -1.277198953      1.413457977
7       -2.611229070     -0.432000977      1.681358023
6       -1.024197023      2.400105977     -1.605593977
6       -1.292159023      3.499414000     -0.757401000
6       -1.978347023      2.930290023      0.307938023
6       -4.946511023     -1.784480000     -1.323837000
6       -5.353916023     -0.650291000     -2.057755023
6       -4.682309023      0.392332000     -1.425240000
6       -1.620609023     -2.252196953      2.324497977
6       -2.710171023     -2.071790977      3.192765000
6       -3.311722047     -0.908162977      2.739481023
5       -3.160187070      0.640996023      0.697976023
1       -3.921081094      1.328437047      1.309078000
35      -2.589750000      3.769827023      1.865348023
35      -0.911132000      5.311794000     -1.056406000
35      -0.126778023      2.453787977     -3.258093977
35      -4.767229023      2.225301000     -1.817005023
35      -6.507045000     -0.554115000     -3.529893023
35      -5.464082000     -3.575703000     -1.595289000
35      -4.849684047     -0.113349000      3.449298023
35      -3.220732977     -3.145824000      4.639395000
35      -0.386757953     -3.656639883      2.392995930
6        3.207182633     -3.138612492      0.928895141
7        2.262440726     -2.493134351      0.742173117
6        4.386091515     -3.958574633      1.127516164
1        5.018258679     -3.527500562      1.912045023
1        4.956420398     -4.004611914      0.196769094
1        4.087098375     -4.976306562      1.417898398

B 102 130 B
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





