%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 2.225013 0.00942 -0.007208
N 1.073812 0.001758 -0.003177
H 3.295082 0.01662 -0.010655
Zr -1.398689 -0.014749 0.004536
Cl -3.807307 -0.030563 0.012283
Cl -1.02602 2.232954 -0.986808
Cl -1.007684 0.977864 2.248605
Cl -1.009276 -1.002452 -2.241997
Cl -0.991292 -2.257623 0.993494

-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


