%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:

1 1
S -0.29192677 -0.03459336 2.66213068
H -0.95423689 -1.2042272 2.80678973
H 0.90353636 -0.55123852 3.02461609
Zr 0.01088896 0.00601206 -0.09299321
O -1.75953364 0.38091393 -0.70972025
O 0.65573474 -1.72739735 -0.58330541
O 1.27237954 1.41577206 -0.36881032
C -2.97837291 0.68315019 -1.37934811
C 1.13217932 -2.92286109 -1.18996704
C 2.15899747 2.44134445 -0.80163743
H -3.75142072 0.88173886 -0.63051823
H -2.83997028 1.569922 -2.00541188
H -3.27547693 -0.16923456 -1.99788483
H 2.06338374 -2.7145192 -1.72582638
H 1.31865699 -3.66564306 -0.40795731
H 0.37856878 -3.30502969 -1.88543297
H 1.6294581 3.12000342 -1.47725996
H 2.50878727 2.99671374 0.07413453
H 3.01312102 1.99123545 -1.31673421

-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


