%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
O 1.0631633 0.00063809 0.18075439
H 1.6031268 0.75535318 -0.14744492
H 1.57698965 -0.83057314 0.06322582
Rh -0.98979006 0.00603441 -0.00092525
O -3.05796976 0.02408756 -0.17049283
O -0.98646036 0.4575666 2.01812984
O -0.90260002 -2.04185529 0.26639782
O -0.84188216 2.04598642 -0.28365645
O -0.98072973 -0.43856876 -2.02222338
H -3.60031554 0.81708728 0.03856989
H -3.60626108 -0.76926879 0.02079738
H -1.73063983 0.25893683 2.62911837
H -0.14468917 0.35643234 2.51924181
H -1.1002523 -2.51848233 1.10251214
H -1.05547007 -2.65131782 -0.49046673
H -0.93430002 2.64789683 0.48977666
H -1.16159061 2.5193223 -1.08389528
H -0.2073825 -0.26987211 -2.60590467
H -1.79767214 -0.30263565 -2.55409527

-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


