%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:

0 1
C 1.1264393 0.00064849 0.00090195
N 2.29609544 -0.00326754 0.00350401
Zr -1.1508882 0.00141772 0.00064851
O -1.72164569 1.56241384 0.98528844
O -1.7221491 -1.63110134 0.86022038
O -1.7225853 0.07276657 -1.84320989
C -2.27769547 2.65366486 1.67571892
C -2.27586375 -2.77445037 1.46226539
C -2.2773792 0.12052319 -3.13411003
H -1.472721 3.28307244 2.07431474
H -2.89711699 3.25411004 0.99719017
H -2.89826994 2.29825945 2.50830631
H -2.89130615 -3.32321795 0.73786918
H -1.46940306 -3.42974983 1.813421
H -2.89964183 -2.4867337 2.31828389
H -2.89800449 1.01880864 -3.24647309
H -1.47134943 0.14910041 -3.87746496
H -2.89616715 -0.76812926 -3.31309121

-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


