%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
S 1.40260642 -0.01258311 0.32121533
C 1.22305581 -1.60810715 -0.23025762
N 1.0458457 -2.70417143 -0.60574507
Zr -1.17406745 0.11676451 0.18423522
O -1.70882041 1.7607315 1.05304495
O -1.86138485 -1.42714349 1.11192593
O -1.67274972 0.10510107 -1.67820355
C -2.36179683 2.82533033 1.69952481
C -2.11625342 -2.79081419 1.37436296
C -2.04921643 -0.06992034 -3.02163105
H -1.61539851 3.50141056 2.1345347
H -2.97306898 3.38604083 0.98070302
H -3.00757533 2.44496763 2.50152163
H -3.08804846 -3.0753911 0.95216735
H -1.32870842 -3.4063059 0.92303489
H -2.13439682 -2.95550015 2.45834945
H -2.50835671 0.85026817 -3.40460807
H -1.1635095 -0.30749232 -3.62346592
H -2.7686022 -0.89401775 -3.10712527

-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


