%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       0.215873517     -0.572167720     -1.036021361
7       -0.721250040      1.188380000     -0.608851080
7       -1.080600960      1.346210000      0.680979960
7       -2.746350840     -1.376534960     -0.416639080
7       -2.988736880     -0.273064000      0.309549960
7       -0.280133840     -1.617629960      0.764773040
7       -1.051179920     -1.035295960      1.700973000
6       -0.477810040      2.396919040     -1.109086080
6       -0.642289000      3.374982040     -0.113497040
6       -1.010760960      2.660126000      1.022296960
6       -3.680383880     -1.437993000     -1.355946040
6       -4.571162920     -0.352443040     -1.249396000
6       -4.101715920      0.371095960     -0.159801000
6       -0.001393960     -2.848809000      1.187073040
6       -0.594777040     -3.076665000      2.445991000
6       -1.252467000     -1.892052960      2.743212960
5       -1.913836920      0.203349040      1.359289960
1       -2.436917920      0.639645000      2.325070960
35      -0.472855000      5.238274040     -0.288391040
35      -6.043830960     -0.023167040     -2.373402960
35      -0.506962080     -4.647407000      3.477944000
6       -0.111512681     -2.633875321     -3.276980641
7        0.141640519     -1.753052321     -2.569049720
6       -0.427577800     -3.756059321     -4.140227601
1       -0.462589920     -4.668999281     -3.537378561
1        0.337728240     -3.858720441     -4.912660561
1       -1.401983760     -3.592614241     -4.603605681
6       -3.629146920     -2.524104000     -2.379877040
9       -2.746431840     -3.484050960     -2.043995080
9       -4.833388880     -3.114567040     -2.562671920
9       -3.250751000     -2.040180000     -3.590831080
6       -4.617893960      1.633384960      0.444707040
9       -4.710170960      1.543610920      1.787703040
9       -3.803293000      2.687703960      0.177716000
9       -5.839241960      1.947906920     -0.023098960
6       -0.256255120      2.496816040     -2.591202080
9        0.788659880      1.743157080     -3.005202160
9       -1.339922160      2.037217000     -3.253518040
9       -0.034653200      3.759740040     -2.996962080
6       -1.336798960      3.125719000      2.412629960
9       -0.798469920      2.301005000      3.336330960
9       -0.866203960      4.363499000      2.640477960
9       -2.666460960      3.156392000      2.644368960
6       -2.037262040     -1.472539960      3.947366960
9       -1.973031080     -2.392400960      4.923591960
9       -1.568388040     -0.309739960      4.454090960
9       -3.342575040     -1.281182960      3.654564920
6        0.652004920     -3.822261080      0.259120000
9        1.237152880     -4.843589120      0.914382000
9       -0.269374160     -4.369109000     -0.579626920
9        1.587141920     -3.244957160     -0.515505040
7        4.345300401     -0.334639160     -0.799034120
7        4.013592321      1.373986840      0.435841840
6        3.328440361      0.392404800     -0.234184160
6        5.609932361      0.181976840     -0.494616080
1        6.516264401     -0.262796160     -0.867111040
6        5.398214321      1.259169840      0.298381880
1        6.085559281      1.947438840      0.766907920
6        3.392176481      2.410026880      1.223568880
6        3.331397641      3.717680920      0.697258920
6        2.700255840      4.697605960      1.469539040
1        2.623791920      5.709360000      1.096331080
6        2.157330960      4.389337000      2.719416080
1        1.650213120      5.160696040      3.291289160
6        2.264843920      3.099920000      3.230200080
1        1.846984080      2.873606040      4.205189160
6        2.903313720      2.084181960      2.500198000
6        3.909929720      4.046899920     -0.679010040
1        4.812769720      3.440643920     -0.815160960
6        3.055017840      0.695981960      3.105382000
1        3.723092760      0.119441960      2.460457920
6        3.703277000      0.740770000      4.499835920
1        3.065733040      1.247225960      5.230206000
1        4.667644960      1.263210040      4.477344800
1        3.878774080     -0.277148000      4.866057880
6        1.707422840     -0.032488080      3.140817160
1        1.823887920     -1.050184080      3.526876160
1        1.286666760     -0.094875080      2.136553200
1        0.983343920      0.489037920      3.775252240
6        4.155138601     -1.530572200     -1.577250120
6        3.686574760     -1.422151200     -2.900041200
6        3.517254960     -2.615755160     -3.622443240
1        3.160502040     -2.573808200     -4.644166280
6        3.814470000     -3.849633160     -3.054302200
1        3.678220120     -4.759633160     -3.631053240
6        4.297378880     -3.923674160     -1.748832160
1        4.523483960     -4.898371120     -1.320445200
6        4.478270720     -2.768650160     -0.978350120
6        3.418351760     -0.063381160     -3.534155200
1        2.934023601      0.557750760     -2.777084240
6        4.987045720     -2.846614120      0.463510880
1        5.642189720     -1.985061120      0.626449840
6        3.838069760     -2.732136080      1.487097920
1        3.226181800     -3.640244080      1.482662040
1        3.188957720     -1.885787080      1.268728920
1        4.248317800     -2.604962000      2.496926880
6        5.828936720     -4.102146080      0.755096880
1        6.270642720     -4.022393080      1.754103880
1        6.643483720     -4.222275080      0.027899920
1        5.223451720     -5.015057080      0.735922920
6        2.925890800      3.649614920     -1.789500120
1        2.025009800      4.272192880     -1.732514240
1        2.623427840      2.604919920     -1.694857160
1        3.371347920      3.791125920     -2.779051080
6        4.332367720      5.514985920     -0.836569000
1        4.863374760      5.646234920     -1.782628000
1        4.998193681      5.835782920     -0.029200960
1        3.468041720      6.187925920     -0.848250080
6        2.479430960     -0.110355160     -4.751256319
1        2.240271920      0.910775840     -5.059870319
1        1.541309960     -0.619440240     -4.517267519
1        2.945774120     -0.607117120     -5.606568280
6        4.742285760      0.629627920     -3.928891960
1        5.274263920      0.037123000     -4.686123880
1        5.404809641      0.759739960     -3.069180880
1        4.540553760      1.619564920     -4.348462000

B 1 54 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









