%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
O 0.659746 0.107481 -0.039363
Rh -1.30228 0.007975 0.021145
O -3.465941 0.09602 0.069221
O -0.876538 0.305289 2.124295
O -1.439623 -2.053149 0.206417
O -1.094161 2.053789 -0.250728
O -1.702906 -0.439391 -1.850435
H -3.931315 -0.534335 0.647877
H -3.718049 -0.120055 -0.852246
H -1.217618 1.115064 2.544637
H 0.101158 0.359557 2.14782
H -0.662241 -2.479367 0.614044
H -1.472098 -2.32519 -0.738978
H -0.133516 2.120474 -0.454198
H -1.587135 2.418391 -1.009779
H 1.04906 -0.446504 -0.73687
H -1.028932 -0.119282 -2.47344

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


