%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:

0 1
I 1.61708908 0.89009971 -0.00000019
Pd -0.87107619 -0.33944369 0.00000004
P -0.9274226 -0.36737646 2.30481809
P -0.92742301 -0.36737647 -2.304818
H -2.27508949 -1.03298781 0.00000017
H -0.82645802 0.88380974 2.94541356
H -2.01860023 -0.90735425 3.01923413
H 0.12858137 -1.04628591 2.94511242
H -0.82645855 0.88380972 -2.9454135
H 0.12858084 -1.04628592 -2.94511252
H -2.01860077 -0.90735427 -3.01923384

-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


