%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 1.09593472 -0.00138277 0.00155027
C 2.32289814 -0.00139787 0.00198965
H 3.39256764 -0.00137593 0.00224087
Zr -1.13443117 -0.00105477 -0.00000473
O -1.72408004 1.56194127 0.98673529
O -1.72429142 -1.63739037 0.85974552
O -1.72149924 0.07304493 -1.84784368
C -2.27559607 2.65230775 1.67416026
C -2.27619552 -2.77670487 1.46230611
C -2.28009073 0.12517428 -3.1326757
H -1.47162839 3.28444663 2.07340943
H -2.89651001 3.25583219 0.99813725
H -2.8975073 2.30249927 2.5094164
H -2.88336853 -3.33608196 0.73760287
H -1.47261275 -3.42947665 1.82768461
H -2.91175975 -2.49019161 2.31128096
H -2.90574227 1.02158923 -3.24140115
H -1.48026519 0.15995362 -3.88396088
H -2.8989642 -0.7635967 -3.31678963

-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


