%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       2.729247907      0.907598640     -0.255268141
7       -3.632554828      1.708247828      0.192193828
7       -4.811311000      1.119888000      0.417396000
7       -4.557856172     -0.461934000     -1.755371000
7       -4.612009172     -1.165787000     -0.612136000
7       -2.543452000     -1.248773000      1.289508000
7       -3.701371000     -0.734147000      1.724133000
6       -3.887788828      2.940950000     -0.223291172
6       -5.277414828      3.181282000     -0.255541000
6       -5.839826828      1.979364000      0.157929000
6       -4.345352172     -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      -6.137343828      4.790108000     -0.721776000
35      -3.978102000     -4.244800000     -3.180563000
35      -1.965434828     -1.405075000      5.333212000
6       -0.138031516      0.346086656     -1.217894516
7        0.958552313      0.552547516     -0.914040516
6       -1.514719344      0.082236141     -1.576127344
1       -1.735363516      0.525494625     -2.548868516
1       -2.168408344      0.521326313     -0.818187516
1       -1.674053172     -0.992396031     -1.620923828
6       -7.266906828      1.556670000      0.312757000
9       -7.533847000      0.463465000     -0.439207000
9       -7.559159828      1.231898172      1.593157000
9       -8.117621828      2.521940172     -0.064924000
6       -2.744451828      3.840141828     -0.587648000
9       -3.066849828      4.704750828     -1.563546172
9       -2.309880000      4.575917000      0.471173828
9       -1.683320828      3.115959828     -1.016813828
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       -4.224837172     -0.847358000     -4.145753000
9       -5.410847000     -0.854674172     -4.797851172
9       -3.758426172      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       -0.515801828     -2.232522828      2.167827828
9       -0.707714828     -3.460796828      1.625240828
9        0.286400000     -1.549593828      1.308730828
9        0.167484172     -2.404838828      3.311837828
7        4.524827000      3.221603203      0.432209687
7        3.824485000      2.149225203      2.160111687
6        3.802080313      2.118073718      0.793429687
6        4.997288859      3.912009516      1.547103687
1        5.575625547      4.814432172      1.452800687
6        4.552343859      3.239007516      2.634508687
1        4.679004375      3.421665172      3.688847687
6        3.125489000      1.246545859      3.041240516
6        1.720245000      1.352232859      3.157019687
6        1.089533000      0.492663516      4.062236344
1        0.009049172      0.531219516      4.172509516
6        1.811784172     -0.416729828      4.826298000
1        1.290629172     -1.072894172      5.516851656
6        3.193594172     -0.488451828      4.707085656
1        3.752571172     -1.193707172      5.311938313
6        3.884208000      0.339917516      3.806370000
6        0.911900828      2.399119031      2.393419203
1        1.401085828      2.561524890      1.430545375
6        5.401983000      0.260357172      3.718541656
1        5.728073000      0.832425516      2.846373828
6        6.057975344      0.884359484      4.964452828
1        5.770681516      0.333459141      5.872089484
1        5.757793687      1.928444484      5.103042344
1        7.149360344      0.850520313      4.881726484
6        5.884885656     -1.182774828      3.522539797
1        6.965249656     -1.201744828      3.353731797
1        5.399257656     -1.645701313      2.658881625
1        5.677501656     -1.807113172      4.400489453
6        4.546002000      3.846736859     -0.869972484
6        3.516787000      4.770071687     -1.156175828
6        3.592938828      5.465628172     -2.372271000
1        2.809600828      6.174841000     -2.624201344
6        4.658743828      5.266680000     -3.246897000
1        4.704941828      5.826132656     -4.177845172
6        5.652725000      4.344155172     -2.939976656
1        6.477914828      4.190701000     -3.632648656
6        5.615483000      3.605909516     -1.746727484
6        2.354059000      5.025530031     -0.205423828
1        2.556790828      4.514035031      0.738913172
6        6.712515000      2.596112516     -1.444553313
1        6.466258000      2.094073687     -0.507368141
6        6.798639484      1.523357172     -2.542441141
1        6.999130313      1.965362000     -3.522252313
1        5.863293484      0.955400344     -2.610650797
1        7.606885484      0.817795172     -2.327250313
6        8.072967000      3.297193344     -1.250414828
1        8.844489000      2.569730172     -0.991718656
1        8.023860344      4.044989516     -0.450877000
1        8.387433000      3.807172000     -2.168235000
6       -0.526292000      1.959360687      2.092234516
1       -1.143385172      1.908557000      2.995968344
1       -0.553566484      0.978710031      1.606834000
1       -0.997493000      2.684104859      1.422721859
6        0.921925313      3.743716516      3.151697890
1        0.365187141      4.500590687      2.584917406
1        1.937702313      4.114829687      3.303345234
1        0.447258313      3.637098828      4.132140890
6        1.047077828      4.437841375     -0.757441000
1        0.220982828      4.636552375     -0.073984828
1        1.125494656      3.354875375     -0.887651172
1        0.788710000      4.879962547     -1.729949828
6        2.199641344      6.522225031      0.123614000
1        1.919877687      7.106196031     -0.762451000
1        3.130907344      6.937859859      0.523516172
1        1.415378172      6.659404375      0.874125828
6        3.469375344     -1.694414093     -1.251637859
7        3.132208687     -1.872778062     -2.572543031
7        4.548053687     -2.540801406     -1.120997203
6        3.977713031     -2.767319375     -3.235102375
1        3.843557375     -3.021651687     -4.275480547
6        4.869045203     -3.194174547     -2.314937547
1        5.685539547     -3.893100203     -2.381760890
6        5.217796516     -2.962816062      0.087747969
6        6.566983344     -2.606218547      0.267937313
6        7.290456172     -3.257557859      1.277288828
1        8.340453000     -3.014641516      1.417258172
6        6.683790000     -4.193652516      2.104981172
1        7.254996000     -4.689756000      2.879862687
6        5.324201172     -4.477148687      1.956136000
1        4.857651000     -5.194146172      2.624893344
6        4.563353344     -3.881942375      0.941717484
6        7.244531344     -1.526026547     -0.565327687
1        6.493932516     -1.086240890     -1.224515203
6        3.103226344     -4.278648375      0.746700484
1        2.593544516     -3.459302203      0.240947313
6        3.005747172     -5.524767375     -0.158863344
1        3.498599000     -6.385117375      0.309819828
1        3.477232344     -5.353760547     -1.130307344
1        1.956101172     -5.789230203     -0.335369344
6        2.365290172     -4.515219859      2.072594484
1        1.304206172     -4.686074687      1.875110484
1        2.446634344     -3.643568859      2.733408313
1        2.747585828     -5.391554859      2.609206656
6        1.926446687     -1.427965547     -3.234930516
6        1.917456687     -0.188438203     -3.899922828
6        0.777567516      0.149026313     -4.636091484
1        0.740215516      1.099299484     -5.158537141
6       -0.316920656     -0.709952516     -4.699871656
1       -1.201758656     -0.426558172     -5.260807484
6       -0.293477828     -1.920428687     -4.007076172
1       -1.162758000     -2.567591516     -4.041530000
6        0.825764344     -2.304790203     -3.261004516
6        3.104730687      0.756981797     -3.818472484
1        3.645256516      0.526760453     -2.893462484
6        0.801842172     -3.622726375     -2.500690687
1        1.739518344     -3.716072890     -1.951349031
6       -0.335048484     -3.640533031     -1.467612172
1       -1.316642656     -3.609934344     -1.948323828
1       -0.258633797     -2.797598031     -0.781132172
1       -0.295865656     -4.560942031     -0.871070344
6        0.703361313     -4.824101203     -3.454670859
1        0.728758141     -5.764705203     -2.892945859
1        1.536379969     -4.836647375     -4.171606031
1       -0.227988031     -4.804511687     -4.029786344
6        7.777194484     -0.406462031      0.346224313
1        8.523713313     -0.780938687      1.054741656
1        6.963188141      0.047191797      0.928923625
1        8.250303656      0.378853969     -0.246325687
6        8.368153859     -2.104649203     -1.443396172
1        8.822122859     -1.313277203     -2.050578172
1        7.982525547     -2.873283547     -2.121019172
1        9.156742859     -2.557370687     -0.835390656
6        2.682995687      2.228994797     -3.730707141
1        3.554768687      2.849549625     -3.518745797
1        1.948229687      2.383467625     -2.934602141
1        2.247827859      2.589197141     -4.667841141
6        4.072832687      0.529517141     -4.995647484
1        3.565645687      0.711911313     -5.949518484
1        4.457499687     -0.495323859     -5.002704828
1        4.925836687      1.212461141     -4.929575313

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









