%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
C 2.22501293 0.00942 -0.00720769
N 1.07381198 0.00175755 -0.0031772
H 3.29508153 0.01661988 -0.01065486
Zr -1.3986886 -0.01474861 0.00453618
Cl -3.80730694 -0.03056344 0.012283
Cl -1.02602008 2.23295381 -0.98680762
Cl -1.00768445 0.97786444 2.24860457
Cl -1.00927576 -1.00245222 -2.24199679
Cl -0.99129221 -2.25762267 0.99349422

-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


