%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 1.02959974 -0.0453758 -0.14919082
C 1.75837046 -1.07159929 0.33456513
H 2.85160424 -1.09761559 0.30506272
H 1.29333807 -1.94794368 0.78980168
H 1.60803507 0.78124885 -0.58410272
Zr -1.22088104 -0.019055 -0.07472971
O -1.70476097 1.55687885 0.9629919
O -1.7058165 -1.69855833 0.78635232
O -1.81729009 0.10872775 -1.92474283
C -2.17941408 2.6465528 1.70411925
C -2.22500821 -2.85274225 1.38735032
C -2.37135742 0.18263838 -3.20907129
H -1.33499724 3.21515858 2.11670722
H -2.77468483 3.31485602 1.06625864
H -2.80871488 2.30096732 2.53617356
H -2.84463324 -3.41327382 0.673626
H -1.4036801 -3.50107116 1.72210534
H -2.84052862 -2.58989852 2.25890304
H -2.94503391 1.11260345 -3.32698943
H -1.57274437 0.16479424 -3.96304602
H -3.04145759 -0.66971903 -3.38856057

-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


