%nprocshared=32
%mem=96GB
#p  B3LYP EmpiricalDispersion=GD3 integral=(grid=ultrafine)   SCRFDef=AsymmetricIEFPCM  SCRF=(SMD,,SOLVENT=dichloromethane) GEN   scfcyc=100 scf=xqc

Ru-H + water

 0 1
29       2.044420000      0.596149000     -0.970729000
7        0.534412000     -0.910115000      1.376613000
6        0.720874000      0.288585000      0.880962000
1        1.193962000      0.928935000      1.630792000
6        0.946150000     -1.230048000      2.765676000
1        0.751106000     -0.342518000      3.370960000
1        0.298971000     -2.026965000      3.136422000
6        2.419948000     -1.617738000      2.841820000
1        3.044810000     -0.805830000      2.460456000
1        2.629480000     -2.514161000      2.256943000
1        2.696226000     -1.810947000      3.883455000
6       -0.149715000     -1.965281000      0.596881000
1       -1.194283000     -1.970108000      0.913317000
1       -0.117416000     -1.632574000     -0.439989000
6        0.431691000     -3.367472000      0.741088000
1        0.321228000     -3.758719000      1.756221000
1        1.484424000     -3.406240000      0.458142000
1       -0.123502000     -4.031852000      0.072692000
29      -0.326356000      1.211325000     -0.480580000
7       -2.897824000     -0.069366000      1.496770000
7       -3.505121000     -1.290908000      1.502771000
7       -5.561003000     -0.609211000     -1.559053000
7       -5.263998000     -0.677812000     -0.231944000
7       -2.714694000     -1.051760000     -1.638426000
7       -3.251382000     -2.062265000     -0.897979000
6       -2.377853000      0.089336000      2.702797000
6       -2.610370000     -1.030219000      3.526530000
6       -3.343456000     -1.886539000      2.713432000
6       -6.478988000      0.334913000     -1.686696000
6       -6.825092000      0.901476000     -0.446238000
6       -6.029413000      0.207882000      0.459908000
6       -1.875012000     -1.621097000     -2.487011000
6       -1.810780000     -3.017488000     -2.307323000
6       -2.716520000     -3.252230000     -1.280597000
5       -4.265376000     -1.780377000      0.242847000
1       -4.840965000     -2.790020000      0.513120000
35      -4.029045000     -3.569279000      3.171259000
35      -2.053440000     -1.308561000      5.295807000
35      -1.487158000      1.682423000      3.163252000
35      -6.058753000      0.397330000      2.329797000
35      -8.038670000      2.288186000     -0.090154000
35      -7.140576000      0.803105000     -3.391253000
35      -3.132716000     -4.904519000     -0.496294000
35      -0.718286000     -4.258012000     -3.195008000
35      -0.939032000     -0.598661000     -3.762513000
1       -2.630530000      3.334191000      0.734958000
1       -3.946423000      4.192875000     -0.104436000
6       -3.594534000      3.213374000      0.233923000
1       -4.313258000      2.824943000      0.961623000
6       -3.465592000      2.225135000     -0.919271000
1       -4.415695000      2.110092000     -1.444252000
1       -3.156051000      1.249212000     -0.554017000
7       -2.456010000      2.665469000     -1.912390000
6       -1.213236000      2.311411000     -1.791520000
1       -0.592840000      2.727875000     -2.588912000
1       -3.752937000      2.901936000     -3.521832000
6       -3.015448000      3.518018000     -2.995403000
1       -1.474633000      3.289440000     -4.516122000
1       -2.523803000      4.701534000     -4.699289000
6       -1.995668000      4.081353000     -3.968917000
1       -1.253873000      4.708488000     -3.464217000
1       -3.563697000      4.327485000     -2.502398000
7        3.087788000     -1.155007000     -0.936633000
7        4.357636000     -1.265824000     -0.453333000
7        5.346269000      0.474978000     -2.457879000
7        5.837287000      0.638248000     -1.200529000
7        3.338294000      1.711546000      0.221468000
7        4.339541000      0.998129000      0.809220000
6        2.774880000     -2.328868000     -1.492945000
6        3.846419000     -3.225285000     -1.379211000
6        4.845069000     -2.513322000     -0.719500000
6        6.078514000      1.269953000     -3.243877000
6        7.051357000      1.966860000     -2.501966000
6        6.867754000      1.537084000     -1.191670000
6        2.996988000      2.698167000      1.073980000
6        3.784334000      2.607005000      2.242452000
6        4.625942000      1.526280000      2.022422000
5        5.186398000     -0.048075000      0.031746000
1        6.034767000     -0.425106000      0.788646000
6        1.928666000      1.639778000     -3.961101000
7        1.880559000      1.256852000     -2.869895000
6        1.990327000      2.127806000     -5.328456000
1        1.552082000      3.128619000     -5.384487000
1        1.438165000      1.452702000     -5.989199000
1        3.034115000      2.173308000     -5.652930000
1        3.766932000      3.265684000      3.098268000
1        5.429396000      1.122409000      2.620785000
1        7.790198000      2.674065000     -2.852026000
1        5.886561000      1.298783000     -4.310007000
1        3.901538000     -4.248345000     -1.721081000
1        1.796976000     -2.475300000     -1.930102000
6        7.579176000      1.942825000      0.046072000
6        7.259343000      3.173392000      0.658921000
6        8.571729000      1.111632000      0.604307000
6        7.923000000      3.541748000      1.833391000
6        9.212508000      1.515986000      1.781860000
6        8.898055000      2.722792000      2.415439000
1        7.669990000      4.487767000      2.307742000
1        9.977425000      0.872631000      2.211792000
6        6.219535000     -2.958296000     -0.378776000
6        7.175972000     -3.099742000     -1.406900000
6        6.557718000     -3.278497000      0.953518000
6        8.459998000     -3.551050000     -1.078652000
6        7.854185000     -3.718637000      1.238256000
6        8.821200000     -3.859822000      0.236400000
1        9.198536000     -3.654173000     -1.870637000
1        8.113579000     -3.962492000      2.266268000
6        1.913085000      3.651941000      0.759503000
6        0.981299000      3.948176000      1.769043000
6        1.777129000      4.278611000     -0.500321000
6       -0.091311000      4.822361000      1.578007000
6        0.675431000      5.122918000     -0.693060000
6       -0.260526000      5.408619000      0.306312000
1        1.103194000      3.469591000      2.737401000
1        0.560017000      5.604412000     -1.662344000
6        8.930855000     -0.203186000     -0.041105000
1        9.052235000     -0.099329000     -1.124097000
1        9.859366000     -0.605911000      0.373403000
1        8.143330000     -0.945134000      0.116825000
6        9.572032000      3.124074000      3.705862000
1        9.735144000      4.205925000      3.753445000
1        8.954951000      2.852692000      4.572336000
1       10.539477000      2.626641000      3.825965000
6        6.211324000      4.080747000      0.060368000
1        5.313704000      3.521060000     -0.209204000
1        5.926268000      4.871038000      0.760426000
1        6.576133000      4.557290000     -0.857337000
6        5.538312000     -3.155242000      2.058818000
1        5.926891000     -3.550692000      3.001436000
1        5.254436000     -2.110469000      2.220325000
1        4.620768000     -3.699486000      1.811319000
6       10.226618000     -4.295255000      0.574222000
1       10.712724000     -4.781627000     -0.277287000
1       10.845698000     -3.432867000      0.853919000
1       10.239530000     -4.990086000      1.420272000
6        6.838872000     -2.765881000     -2.841055000
1        6.352201000     -1.788608000     -2.918033000
1        7.740882000     -2.754417000     -3.459833000
1        6.147105000     -3.500190000     -3.269839000
6       -1.407432000      6.349396000      0.035638000
1       -2.371173000      5.883073000      0.266149000
1       -1.338526000      7.250934000      0.657534000
1       -1.425059000      6.665277000     -1.011302000
6        2.808150000      4.168148000     -1.601535000
1        2.361879000      4.405263000     -2.572038000
1        3.616696000      4.890425000     -1.430321000
1        3.258432000      3.179863000     -1.661454000
6       -1.043348000      5.135983000      2.705339000
1       -0.733528000      4.651578000      3.635994000
1       -1.092096000      6.215202000      2.894580000
1       -2.064781000      4.809899000      2.477090000

Cu 0
DEF2QZVP
 ****
B C N H BR 0
DEF2TZVP
 ****






