%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:

-1 1
P 1.49353415 0.00111766 0.00283531
H 2.17894384 1.23832957 0.02032747
H 2.24551143 -0.6254497 -1.01999928
H 2.13372335 -0.59607314 1.11238908
Zr -1.42437782 -0.01278143 -0.0258867
Cl -3.83141465 -0.01998786 0.06581036
Cl -1.05767542 2.23119865 -1.02513551
Cl -0.94165691 0.97858393 2.21103376
Cl -1.08080285 -0.99431612 -2.27828723
Cl -0.97910993 -2.26150087 0.94569093

-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


