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

Ru-H + water

 0 1
29      -1.189247000     -1.264720000      0.819092000
7       -2.851704000      0.855501000      0.770177000
7       -3.032417000      1.813505000     -0.151921000
7       -0.812692000      3.126667000      0.761905000
7       -0.851784000      2.978008000     -0.572545000
7       -0.456180000      0.097060000     -1.237450000
7       -1.406309000      0.811210000     -1.867640000
6       -3.809187000      1.021441000      1.680492000
6       -4.644929000      2.105390000      1.342459000
6       -4.106119000      2.595617000      0.162280000
6        0.057722000      4.101362000      1.012842000
6        0.600891000      4.613155000     -0.181373000
6       -0.001861000      3.860206000     -1.179941000
6        0.082876000     -0.713876000     -2.148301000
6       -0.529086000     -0.532965000     -3.406033000
6       -1.497375000      0.436407000     -3.177615000
5       -1.976841000      2.107596000     -1.237831000
1       -2.464519000      2.750319000     -2.103532000
35      -6.180515000      2.675733000      2.269460000
35       1.802366000      6.054590000     -0.328591000
35      -0.048503000     -1.325397000     -5.042262000
6        0.753193000      0.497251000      2.490126000
7        0.041096000     -0.156024000      1.854516000
6        1.646926000      1.314856000      3.287204000
1        2.302696000      0.672449000      3.880600000
1        1.062026000      1.957481000      3.949077000
1        2.261385000      1.933612000      2.629802000
6       -4.540829000      3.724844000     -0.719939000
9       -3.559638000      4.643747000     -0.879549000
9       -4.877809000      3.283800000     -1.953752000
9       -5.609046000      4.365433000     -0.215386000
6       -3.940692000      0.065444000      2.819309000
9       -4.408982000      0.663905000      3.931805000
9       -4.799065000     -0.948610000      2.526154000
9       -2.754663000     -0.497555000      3.133168000
6        0.133908000      3.949841000     -2.666116000
9        1.213428000      4.671868000     -3.021044000
9        0.269442000      2.725784000     -3.227674000
9       -0.945038000      4.528010000     -3.240846000
6        0.313282000      4.555087000      2.412052000
9        1.623809000      4.445561000      2.754421000
9       -0.015748000      5.855193000      2.582540000
9       -0.393069000      3.833913000      3.305341000
6       -2.498055000      1.041559000     -4.115709000
9       -2.139611000      2.274479000     -4.535818000
9       -2.663450000      0.281457000     -5.214452000
9       -3.712253000      1.162014000     -3.526329000
6        1.167786000     -1.652125000     -1.724915000
9        1.939110000     -1.112335000     -0.767452000
9        0.671539000     -2.816382000     -1.212821000
9        1.955758000     -1.999353000     -2.757854000
7       -1.868905000     -3.928250000      1.785371000
7       -2.573091000     -3.765096000     -0.240904000
6       -1.946335000     -3.043812000      0.739539000
6       -2.418667000     -5.162322000      1.455836000
1       -2.417472000     -5.992035000      2.142405000
6       -2.877767000     -5.053926000      0.189038000
1       -3.395948000     -5.755252000     -0.441120000
6       -2.874995000     -3.322526000     -1.582930000
6       -3.890320000     -2.357061000     -1.768017000
6       -4.180872000     -1.974113000     -3.082930000
1       -4.930817000     -1.215959000     -3.268906000
6       -3.522037000     -2.551695000     -4.166298000
1       -3.760377000     -2.231598000     -5.175730000
6       -2.554318000     -3.526519000     -3.956555000
1       -2.052432000     -3.971456000     -4.808183000
6       -2.197027000     -3.931069000     -2.663083000
6       -4.680173000     -1.790805000     -0.590514000
1       -3.962930000     -1.541253000      0.194366000
6       -1.149563000     -5.032424000     -2.493732000
1       -0.789086000     -5.007815000     -1.461479000
6       -1.769098000     -6.420817000     -2.763423000
1       -2.117880000     -6.484036000     -3.800478000
1       -2.621836000     -6.640030000     -2.116152000
1       -1.020191000     -7.206606000     -2.611517000
6        0.073388000     -4.858598000     -3.414646000
1        0.856371000     -5.565916000     -3.118687000
1        0.491809000     -3.855419000     -3.370240000
1       -0.177311000     -5.071245000     -4.459333000
6       -1.191897000     -3.712658000      3.044300000
6       -1.957323000     -3.521985000      4.213932000
6       -1.263785000     -3.419055000      5.427933000
1       -1.819421000     -3.270742000      6.347622000
6        0.124917000     -3.509305000      5.475948000
1        0.640906000     -3.436047000      6.429529000
6        0.854547000     -3.693555000      4.304209000
1        1.934015000     -3.768932000      4.353507000
6        0.215866000     -3.792562000      3.062226000
6       -3.481611000     -3.457265000      4.199997000
1       -3.792529000     -3.144178000      3.199394000
6        1.031607000     -4.028161000      1.797934000
1        0.431023000     -3.709015000      0.946482000
6        2.321141000     -3.193438000      1.759827000
1        3.060625000     -3.544278000      2.486852000
1        2.115691000     -2.139223000      1.960577000
1        2.776257000     -3.257607000      0.770041000
6        1.330545000     -5.528811000      1.619601000
1        1.871146000     -5.701529000      0.682638000
1        0.407668000     -6.118420000      1.592937000
1        1.948992000     -5.904571000      2.443623000
6       -5.453537000     -0.509691000     -0.926790000
1       -6.287058000     -0.708430000     -1.609997000
1       -4.815813000      0.249620000     -1.384580000
1       -5.878309000     -0.093098000     -0.009658000
6       -5.654443000     -2.839312000     -0.014950000
1       -6.183498000     -2.421321000      0.847911000
1       -5.143332000     -3.746519000      0.315845000
1       -6.399615000     -3.125237000     -0.766590000
6       -4.045410000     -2.438816000      5.208971000
1       -5.103400000     -2.256209000      4.996986000
1       -3.520629000     -1.483757000      5.167048000
1       -3.978306000     -2.815437000      6.235359000
6       -4.103043000     -4.838722000      4.491165000
1       -3.793007000     -5.195355000      5.480164000
1       -3.812154000     -5.592783000      3.757096000
1       -5.196674000     -4.769527000      4.484663000
6        4.632133000     -0.280433000      0.435983000
7        5.566367000      0.064272000      1.380521000
7        5.422397000     -0.795696000     -0.562789000
6        6.876820000     -0.215650000      0.986634000
1        7.730413000      0.007451000      1.607413000
6        6.785016000     -0.760649000     -0.249544000
1        7.542755000     -1.114253000     -0.930907000
6        4.978221000     -1.207794000     -1.871571000
6        4.977309000     -2.580740000     -2.188880000
6        4.724740000     -2.949892000     -3.516285000
1        4.735827000     -4.000931000     -3.788259000
6        4.438778000     -1.992340000     -4.486007000
1        4.240628000     -2.296419000     -5.510384000
6        4.373896000     -0.647236000     -4.133186000
1        4.109890000      0.091717000     -4.883975000
6        4.644904000     -0.223848000     -2.825017000
6        5.199836000     -3.655878000     -1.132077000
1        5.129374000     -3.176895000     -0.150803000
6        4.534292000      1.257006000     -2.483765000
1        4.812043000      1.387642000     -1.436966000
6        5.487849000      2.119118000     -3.327527000
1        5.236066000      2.078830000     -4.393122000
1        6.526313000      1.789589000     -3.213716000
1        5.428140000      3.167242000     -3.012289000
6        3.076033000      1.729608000     -2.628716000
1        2.989696000      2.795390000     -2.397836000
1        2.418854000      1.180239000     -1.949758000
1        2.706667000      1.581967000     -3.648998000
6        5.253150000      0.803566000      2.574698000
6        5.088996000      0.117535000      3.792893000
6        4.812895000      0.879044000      4.937490000
1        4.689946000      0.382721000      5.894671000
6        4.678130000      2.264454000      4.862857000
1        4.447877000      2.835255000      5.758481000
6        4.832995000      2.919183000      3.642420000
1        4.710506000      3.996468000      3.594273000
6        5.141591000      2.205375000      2.476539000
6        5.226604000     -1.397036000      3.878772000
1        5.076012000     -1.798871000      2.872183000
6        5.292834000      2.927732000      1.143092000
1        5.826715000      2.263256000      0.457673000
6        3.906045000      3.209558000      0.538425000
1        3.323544000      3.855979000      1.199124000
1        3.350657000      2.280605000      0.383549000
1        4.001960000      3.717611000     -0.426059000
6        6.116026000      4.221801000      1.249710000
1        6.288955000      4.632865000      0.248958000
1        7.090827000      4.041550000      1.716240000
1        5.598087000      4.991830000      1.831842000
6        4.103667000     -4.737518000     -1.198307000
1        4.209226000     -5.364084000     -2.090970000
1        3.104205000     -4.292479000     -1.220272000
1        4.170246000     -5.395604000     -0.325231000
6        6.596940000     -4.290448000     -1.250632000
1        6.738883000     -5.058838000     -0.481926000
1        7.387168000     -3.542357000     -1.131683000
1        6.726369000     -4.765175000     -2.230313000
6        4.168262000     -2.035407000      4.792015000
1        4.231394000     -3.127046000      4.729023000
1        3.157289000     -1.736324000      4.500779000
1        4.315184000     -1.763198000      5.842862000
6        6.645125000     -1.786495000      4.336179000
1        6.849426000     -1.394441000      5.339548000
1        7.406483000     -1.389805000      3.657185000
1        6.753653000     -2.876662000      4.369204000

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





