%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 1.01358244 -0.00089034 0.02092743
C 1.7483374 1.19239358 -0.15340402
C 3.14738487 1.20202909 -0.18064141
C 3.85566016 0.00474369 -0.03037148
C 3.15827161 -1.19448227 0.14781166
C 1.75860304 -1.19074716 0.17330091
H 1.22326914 2.14132688 -0.26775404
H 3.68473636 2.13860722 -0.31627989
H 4.9431935 0.00710458 -0.04957152
H 3.70389767 -2.12834287 0.26852948
H 1.23933234 -2.13770947 0.31937162
Zr -1.24306254 -0.00677802 0.01990464
O -1.75392971 1.57618452 1.03304554
O -1.72614336 -1.70102809 0.85141821
O -1.76785147 0.10565992 -1.85111739
C -2.23753417 2.67225543 1.75942062
C -2.24697872 -2.86563392 1.43149246
C -2.20932054 0.18834363 -3.17774423
H -1.397041 3.24730154 2.17114613
H -2.83042419 3.33173752 1.11043146
H -2.87092921 2.3337503 2.59110798
H -2.85312743 -3.42090306 0.70227766
H -1.42627978 -3.51243286 1.77033585
H -2.87617848 -2.61674807 2.29721437
H -2.81128078 1.09574442 -3.32627682
H -1.3471854 0.22354876 -3.85748387
H -2.82267076 -0.68689925 -3.43350764

-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


