%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
S 2.12599351 -0.45057579 -1.89434497
C 2.78059368 -1.53311949 -0.71013683
C 2.97982382 -0.91259875 0.49643254
C 2.59434962 0.46308001 0.47478799
C 2.10520314 0.85615896 -0.75332595
H 2.95726637 -2.5705569 -0.9628447
H 3.37062215 -1.4202233 1.37120158
H 2.67501054 1.13710342 1.32087327
H 1.76866223 1.84183661 -1.04725294
Hg -0.6072964 0.38216722 0.67566736
I -0.75566506 3.03551274 1.03229454
I -0.89619761 -2.2648695 0.49130009

-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


