%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:

-2 1
C 1.10736201 -0.00392058 0.00082511
C 1.85953449 1.16792671 0.22261512
C 3.26265462 1.19375692 0.22481072
C 3.94618209 0.00220881 -0.00354584
C 3.26711314 -1.19227369 -0.22983695
C 1.86390184 -1.17249473 -0.22337857
H 1.33350628 2.10346422 0.40184773
H 3.81011841 2.11761244 0.39980756
Cl 5.74447429 0.00609913 -0.00631111
H 3.81801852 -2.1137564 -0.40653494
H 1.34138246 -2.11029123 -0.40106099
Zr -1.25878539 -0.00916243 0.00441622
Cl -3.82711119 -0.01442947 0.00826885
Cl -1.12364278 2.07961571 -1.40517282
Cl -1.11710813 1.41735278 2.08121783
Cl -1.11725402 -1.4352208 -2.07269017
Cl -1.11041333 -2.09736669 1.41350046

-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


