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

Ru-H + water

 0 1
29      -1.340586000      0.138907000      0.357980000
7       -0.288158000     -0.989049000     -1.097408000
7        1.063332000     -0.803674000     -1.193530000
7       -0.098377000      1.800160000     -0.006321000
7        1.221596000      1.559547000     -0.278751000
7        0.353768000     -0.515076000      1.779993000
7        1.607796000     -0.422190000      1.245782000
6       -0.622078000     -1.932843000     -1.986845000
6        0.529700000     -2.362800000     -2.675643000
1        0.592244000     -3.111124000     -3.453578000
6        1.581905000     -1.627422000     -2.142248000
6       -0.278679000      3.125213000     -0.076797000
6        0.938520000      3.754146000     -0.400771000
1        1.120185000      4.812395000     -0.527012000
6        1.870155000      2.728832000     -0.519131000
6        0.490099000     -1.014397000      3.011377000
6        1.854635000     -1.252437000      3.285446000
1        2.289491000     -1.649660000      4.192469000
6        2.535863000     -0.863692000      2.138026000
5        1.796073000      0.123782000     -0.191200000
1        2.960951000      0.148814000     -0.458725000
7       -4.281168000      0.091408000      0.360826000
6       -3.120378000     -0.277328000      0.854866000
1       -3.291603000     -1.056870000      1.612767000
6       -5.574617000     -0.497461000      0.776559000
1       -5.378991000     -1.122071000      1.651145000
1       -6.234668000      0.320801000      1.086248000
6       -6.230252000     -1.319457000     -0.331771000
1       -5.569522000     -2.130042000     -0.655883000
1       -6.477613000     -0.703299000     -1.201427000
1       -7.159841000     -1.760242000      0.042850000
6       -4.356812000      1.152464000     -0.674490000
1       -5.394123000      1.492698000     -0.725487000
1       -3.743142000      1.982868000     -0.322758000
6       -3.871264000      0.695219000     -2.047335000
1       -4.455161000     -0.150244000     -2.421648000
1       -2.819761000      0.400677000     -1.996747000
1       -3.964366000      1.522890000     -2.758684000
6       -0.708258000     -1.253914000      3.877504000
1       -1.590403000     -0.781479000      3.435988000
6        4.005550000     -0.888239000      1.854343000
1        4.395323000      0.113784000      1.644028000
6       -1.619873000      3.744274000      0.163075000
1       -2.371132000      2.968702000      0.339641000
6        3.330700000      2.814396000     -0.834684000
1        3.884616000      2.118608000     -0.199163000
6       -2.038287000     -2.392030000     -2.142099000
1       -2.729099000     -1.692401000     -1.659294000
6        3.038663000     -1.679919000     -2.482053000
1        3.582545000     -0.944534000     -1.883455000
6       -0.999612000     -2.757741000      4.036305000
1       -1.206336000     -3.228512000      3.068448000
1       -0.148945000     -3.283865000      4.484263000
1       -1.870029000     -2.929788000      4.679643000
6       -0.502222000     -0.676984000      5.290409000
1       -1.455905000     -0.565006000      5.818669000
1        0.137113000     -1.327703000      5.897799000
1       -0.027720000      0.310214000      5.253027000
6        4.760780000     -1.449367000      3.073508000
1        4.087905000     -1.598817000      3.925571000
1        5.224335000     -2.415929000      2.845511000
1        5.557150000     -0.769526000      3.397112000
6        4.337375000     -1.771890000      0.637522000
1        5.415548000     -1.951100000      0.556683000
1        3.844795000     -2.748412000      0.707347000
1        4.009714000     -1.303029000     -0.297313000
6        3.617964000      2.453843000     -2.304065000
1        2.745085000      1.992329000     -2.779665000
1        3.881127000      3.342571000     -2.888887000
1        4.450974000      1.746368000     -2.385810000
6        3.884800000      4.230873000     -0.593512000
1        4.862952000      4.363145000     -1.069780000
1        3.213762000      4.996326000     -0.999587000
1        4.008394000      4.434194000      0.476298000
6       -1.579106000      4.677347000      1.387539000
1       -2.587661000      4.895205000      1.756948000
1       -1.015161000      4.228122000      2.212929000
1       -1.102808000      5.634005000      1.144527000
6       -2.079919000      4.582632000     -1.044034000
1       -1.226645000      4.924770000     -1.640668000
1       -2.734392000      4.003820000     -1.705661000
1       -2.636321000      5.470974000     -0.724072000
6       -2.401291000     -2.495125000     -3.635149000
1       -3.248975000     -3.171387000     -3.793924000
1       -2.677132000     -1.517740000     -4.047140000
1       -1.559932000     -2.876386000     -4.224949000
6       -2.260902000     -3.775229000     -1.502723000
1       -1.610085000     -3.922339000     -0.633296000
1       -3.296220000     -3.896415000     -1.164286000
1       -2.049444000     -4.582111000     -2.213593000
6        3.640044000     -3.069271000     -2.199843000
1        3.887938000     -3.593190000     -3.129986000
1        4.559701000     -2.993386000     -1.608590000
1        2.939951000     -3.701197000     -1.641587000
6        3.288143000     -1.366180000     -3.968972000
1        2.345562000     -1.243574000     -4.514515000
1        3.862663000     -0.440847000     -4.090597000
1        3.850126000     -2.170246000     -4.457602000

Cu 0
SDD
F 1 1.00
3.525 1.0
 ****
B C N H 0
6-31g(d,p)
 ****

Cu 0
SDD





