%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
Cl 1.191915 -0.018694 0.016495
Rh -1.086019 0.001004 0.002096
O -3.265063 0.002438 -0.103702
O -1.062205 0.503806 2.012471
O -1.128258 -2.029559 0.40583
O -1.085209 2.033418 -0.405458
O -1.075976 -0.507472 -2.002567
H -3.812973 0.807842 -0.170493
H -3.836814 -0.713242 0.234454
H -1.641508 0.011863 2.630078
H -0.160634 0.518614 2.402527
H -0.270086 -2.371264 0.7405
H -1.353185 -2.585234 -0.370759
H -1.287115 2.604082 0.366178
H -0.225939 2.35382 -0.757487
H -0.197363 -0.47273 -2.438909
H -1.725961 -0.071926 -2.591835

-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


