%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:

-2 1
N 1.70400106 -0.02491252 -0.037731
C 2.88519757 -0.0448376 -0.06932613
S 4.52251962 -0.07213093 -0.11299
Zr -0.52833307 0.01308144 0.022392
Cl -3.03721857 0.05583507 0.08876564
Cl -0.34226061 2.14809202 1.34128018
Cl -0.38051775 -1.3133008 2.15600131
Cl -0.45008212 1.33297193 -2.11925795
Cl -0.48624613 -2.12682261 -1.30238805

-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


