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

Ru-H + water

 0 1
29      -0.063318000     -0.055215000      1.894542000
7        1.642164000      0.327499000      0.639959000
7        1.505905000      0.107759000     -0.680016000
7       -0.526545000     -1.622227000      0.484643000
7       -0.592336000     -1.286066000     -0.815900000
7       -1.145228000      1.242540000      0.513258000
7       -0.752881000      1.231980000     -0.772056000
6        2.944579000      0.296095000      0.917944000
6        3.686119000      0.034384000     -0.249645000
6        2.725422000     -0.079343000     -1.251776000
6       -1.221928000     -2.747353000      0.642196000
6       -1.774232000     -3.155231000     -0.586752000
6       -1.344647000     -2.191906000     -1.496301000
6       -1.795675000      2.385457000      0.723412000
6       -1.819989000      3.156250000     -0.454471000
6       -1.141179000      2.379530000     -1.390478000
5        0.081641000      0.030670000     -1.307441000
1        0.141974000      0.056003000     -2.483893000
35       5.554516000     -0.121108000     -0.397334000
35      -2.851502000     -4.664537000     -0.900599000
35      -2.600235000      4.852034000     -0.685108000
6       -0.420090000     -0.106333000      4.929484000
7       -0.274535000     -0.086037000      3.781172000
6       -0.604537000     -0.131503000      6.369743000
1       -1.586378000      0.280175000      6.623314000
1        0.174175000      0.468110000      6.851117000
1       -0.541547000     -1.162895000      6.729216000
6       -1.365523000     -3.302013000      2.027190000
9       -2.302733000     -2.618208000      2.728791000
9       -1.727754000     -4.595110000      2.022358000
9       -0.208564000     -3.198402000      2.716872000
6       -1.597570000     -2.040572000     -2.967478000
9       -2.189486000     -0.854267000     -3.234591000
9       -0.449574000     -2.081624000     -3.676362000
9       -2.399736000     -3.009907000     -3.434079000
6        3.360662000      0.443944000      2.350071000
9        2.648983000      1.413268000      2.966816000
9        3.137942000     -0.702419000      3.039683000
9        4.662846000      0.745323000      2.474423000
6        2.857674000     -0.372795000     -2.717655000
9        2.387983000      0.641881000     -3.473626000
9        4.136206000     -0.582987000     -3.066806000
9        2.154075000     -1.478471000     -3.051972000
6       -0.807529000      2.636006000     -2.830513000
9       -1.233982000      3.844239000     -3.229810000
9        0.529018000      2.586017000     -3.030679000
9       -1.366686000      1.714896000     -3.643443000
6       -2.285144000      2.670352000      2.110806000
9       -3.210899000      3.642846000      2.135173000
9       -2.828033000      1.567330000      2.671248000
9       -1.265358000      3.057251000      2.916012000

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





