%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
C 1.1245976 -0.00495941 0.00236914
C 1.8840489 -1.19599123 -0.11074005
C 3.27589271 -1.21335767 -0.11681226
C 3.97036591 0.00332089 -0.00592481
C 3.2694868 1.21593538 0.10903642
C 1.87775448 1.19048166 0.11109
H 1.35521815 -2.14192808 -0.19697027
H 3.83255926 -2.1405672 -0.20478479
N 5.41408937 0.00754403 -0.01011588
H 3.82126641 2.14636383 0.19379624
H 1.34395411 2.1333301 0.20045745
O 6.02410409 -1.0752173 -0.1123739
O 6.01831667 1.09385684 0.0886685
Zr -1.26008665 -0.0117247 0.00926227
Cl -3.80771218 -0.01986314 0.01706268
Cl -1.09044193 1.92664952 -1.5886
Cl -1.0789605 1.59743893 1.93727573
Cl -1.08074402 -1.61947877 -1.92009211
Cl -1.06955398 -1.94898306 1.60617383

-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


