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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
Br 1.389402 0.20524 0.08256
Rh -1.056182 0.034727 0.022035
O -3.241628 -0.087981 -0.192943
O -1.103774 0.488732 2.042797
O -0.903061 -1.989442 0.487434
O -1.301032 2.05072 -0.348108
O -0.974819 -0.181872 -2.038217
H -3.843653 -0.691597 0.282872
H -3.719655 0.757678 -0.302841
H -1.686299 -0.044449 2.621618
H -0.218035 0.509979 2.467273
H 0.020545 -2.279226 0.654488
H -1.30367 -2.657021 -0.105044
H -1.052198 2.64001 0.394877
H -0.818796 2.37741 -1.137328
H -0.135153 -0.486323 -2.441062
H -1.727018 -0.579816 -2.520995

-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


