%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
I 1.868958 0.027619 -0.006821
Rh -0.770861 0.019608 0.000323
O -3.004537 -0.068333 -0.031619
O -0.80348 1.989441 0.660881
O -0.830607 -0.748323 1.928203
O -0.846653 0.787729 -1.928123
O -0.812003 -1.948063 -0.65468
H -3.573457 0.293648 -0.736537
H -3.577872 -0.247875 0.736955
H -1.447046 2.221071 1.361144
H 0.059761 2.383276 0.911285
H -0.014443 -0.608356 2.454623
H -1.002608 -1.713292 1.954003
H -1.009205 1.753972 -1.959064
H -0.042181 0.634647 -2.46845
H 0.026035 -2.339346 -0.980472
H -1.523374 -2.186277 -1.283845

-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


