%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
O 1.15021183 0.07017072 0.1085664
C 1.92051123 1.20542819 0.15181683
C 3.23560614 0.86706489 0.23668036
C 3.28785798 -0.57140568 0.24692798
C 2.00083292 -1.00547465 0.16756756
H 1.37912299 2.13834856 0.11311494
H 4.07040702 1.5527647 0.286193
H 4.17018173 -1.19396034 0.30578184
H 1.52857204 -1.97565676 0.14227544
Hg -1.64841507 -0.03134531 -0.06859574
I -1.8868236 2.62655451 -0.09154922
I -1.69314322 -2.69965803 -0.06399324

-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


