%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      -1.930133235     -0.562657412     -0.849790503
7       -0.576217320      0.921786196      1.312152019
6       -0.866638622     -0.253454412      0.770011235
1       -1.292771569     -0.896124144      1.551261359
6       -0.928725072      1.211741340      2.721481680
1       -0.730530340      0.304270680      3.299191555
1       -0.259532412      1.991652412      3.090741680
6       -2.397797340      1.622341000      2.855897928
1       -3.048887732      0.823184196      2.484431392
1       -2.610680072      2.530662196      2.290607588
1       -2.635805751      1.805036804      3.909869124
6        0.123126608      1.970386464      0.548384680
1        1.170368608      1.953532536      0.855748680
1        0.076667876      1.654746392     -0.496509785
6       -0.437600196      3.383676928      0.713647608
1       -0.315244464      3.753063268      1.736624072
1       -1.491647196      3.440961124      0.440549340
1        0.121794536      4.049584660      0.055040804
29       0.335738464     -1.226888464     -0.483584464
7        2.887794804      0.072640732      1.490053536
7        3.494282536      1.292513000      1.495915268
7        5.558241000      0.602082000     -1.559032000
7        5.263115000      0.676823000     -0.231861000
7        2.709553000      1.047342000     -1.640542732
7        3.251372000      2.060107000     -0.906722732
6        2.365191804     -0.082412268      2.695418536
6        2.599754268      1.037598000      3.518695268
6        3.331219268      1.889009268      2.703332268
6        6.478394000     -0.340459000     -1.683114000
6        6.827547000     -0.899905000     -0.440275000
6        6.031560000     -0.203470000      0.463421000
6        1.871287000      1.615126000     -2.491610732
6        1.813327000      3.012853000     -2.320300732
6        2.721247000      3.250011000     -1.296094732
5        4.259739268      1.780058000      0.239803000
1        4.835030268      2.790047000      0.509282000
35       4.010632000      3.577767268      3.158426000
35       2.042298000      1.317649268      5.289647000
35       1.473766072     -1.676060268      3.160674536
35       6.059324268     -0.382716000      2.334238000
35       8.044721000     -2.282054000     -0.078833000
35       7.138943000     -0.815551000     -3.386143000
35       3.146259000      4.905687000     -0.519689000
35       0.725256000      4.252701000     -3.210284000
35       0.927133000      0.589222000     -3.758343732
1        2.653135928     -3.328194536      0.750240732
1        3.967648196     -4.197610732     -0.074338072
6        3.616983928     -3.214180000      0.253396464
1        4.334344928     -2.822133000      0.980508464
6        3.497938124     -2.236881464     -0.910068000
1        4.451898856     -2.132651660     -1.430977268
1        3.189474856     -1.257159732     -0.554833464
7        2.489598124     -2.685716196     -1.898316268
6        1.246086124     -2.338159928     -1.769919804
1        0.622409392     -2.758047928     -2.562097072
1        3.786709392     -2.921270464     -3.507830000
6        3.046791392     -3.535849464     -2.983134000
1        1.507133660     -3.296599000     -4.499835536
1        2.550317928     -4.710483000     -4.692624732
6        2.025027660     -4.093851732     -3.959556000
1        1.280745660     -4.720015732     -3.457369000
1        3.592328392     -4.350000196     -2.492152732
7       -3.099776928      1.136819072     -0.955700660
7       -4.362770464      1.253253804     -0.467957196
7       -5.357473660     -0.485639000     -2.469060196
7       -5.849877928     -0.645178732     -1.212879196
7       -3.368681124     -1.739518124      0.202045608
7       -4.356768928     -1.007320196      0.796189072
6       -2.776419464      2.309617072     -1.508898928
6       -3.843465732      3.211083804     -1.391061464
6       -4.844307732      2.504921536     -0.728788732
6       -6.086402660     -1.289310732     -3.253440196
6       -7.058409928     -1.985750464     -2.507379464
6       -6.876268196     -1.544075732     -1.198886464
6       -3.017209928     -2.709152196      1.068244804
6       -3.788554000     -2.598625268      2.244412268
6       -4.628400000     -1.516857268      2.022287268
5       -5.197554196      0.041329536      0.018521804
1       -6.043388464      0.425082268      0.776508536
6       -1.964331588     -1.648450876     -3.897612948
7       -1.929167785     -1.237337144     -2.819296680
6       -2.009845660     -2.178014340     -5.252608948
1       -1.291796196     -2.998842608     -5.352553751
1       -1.756898928     -1.386725340     -5.965858948
1       -3.017292928     -2.545512072     -5.465410412
1       -3.764571536     -3.243808072      3.113491464
1       -5.419393804     -1.098625072      2.623572000
1       -7.791678196     -2.695037464     -2.852209732
1       -5.889276660     -1.324908732     -4.318439196
1       -3.892851000      4.237810536     -1.734511464
1       -1.801522196      2.450748340     -1.948058660
6       -7.588385464     -1.943261732      0.042356268
6       -7.268862732     -3.171006732      0.661492268
6       -8.578221732     -1.107786732      0.593510268
6       -7.937365732     -3.528947000      1.840191000
6       -9.219394000     -1.501538000      1.774020000
6       -8.908488000     -2.706231000      2.414870000
1       -7.683100000     -4.473138000      2.319455000
1       -9.985387000     -0.855538000      2.198255000
6       -6.214729000      2.956471268     -0.387666000
6       -7.172842732      3.100060000     -1.416949000
6       -6.554722000      3.280810268      0.944189000
6       -8.457600732      3.554657000     -1.087699268
6       -7.845952268      3.727425000      1.229546732
6       -8.815694000      3.868169000      0.224962732
1       -9.194704732      3.659742732     -1.881114268
1       -8.107389268      3.973975000      2.256538732
6       -1.930735196     -3.660624464      0.758080536
6       -0.997047196     -3.951383732      1.766258536
6       -1.789269732     -4.289170464     -0.501121464
6        0.079301536     -4.821696000      1.578385268
6       -0.683713000     -5.125356000     -0.694920464
6        0.250316268     -5.409342000      0.306980268
1       -1.121073928     -3.471288732      2.734119536
1       -0.566046268     -5.608156000     -1.663781464
6       -8.933194732      0.208227000     -0.055826000
1       -9.053604732      0.098327000     -1.138368000
1       -9.861099732      0.611768268      0.355086000
1       -8.143867732      0.948949000      0.098570000
6       -9.584908268     -3.094371000      3.709975732
1       -9.615067268     -4.181121000      3.837769732
1       -9.051335268     -2.675582268      4.571131000
1      -10.611378268     -2.715809000      3.752134732
6       -6.225087464     -4.083709732      0.070861268
1       -5.330203196     -3.527181732     -0.212809928
1       -5.938486732     -4.865835000      0.776513268
1       -6.592965196     -4.569836464     -0.840299000
6       -5.532672268      3.157884268      2.046791268
1       -5.918429536      3.549444536      2.992890000
1       -5.248728268      2.113231268      2.208858268
1       -4.614906268      3.702260268      1.800287268
6      -10.212009268      4.321597732      0.569763464
1      -10.777612000      4.604129732     -0.325660536
1      -10.773253000      3.519904732      1.071104464
1      -10.201971268      5.174588000      1.252225464
6       -6.839257464      2.760020000     -2.849546000
1       -6.352865464      1.782277000     -2.926506732
1       -7.740970464      2.750321732     -3.468714000
1       -6.147161464      3.492365000     -3.281172000
6        1.401861000     -6.344911268      0.038896000
1        2.365719000     -5.870609536      0.261171000
1        1.343098732     -7.243189268      0.666070000
1        1.418331732     -6.666366268     -1.006417000
6       -2.818385000     -4.176485732     -1.604700196
1       -2.376548732     -4.424235660     -2.576784196
1       -3.635143196     -4.891284536     -1.430441464
1       -3.261312804     -3.186158000     -1.669112660
6        1.033068536     -5.130413268      2.704479268
1        0.721792804     -4.643624268      3.634764268
1        1.080171536     -6.209347268      2.899966000
1        2.054667536     -4.806815268      2.477731000

B 1 3 B
B 1 19 B
B 1 54 B
B 19 24 B
B 19 20 B

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

Cu 0
SDD





