%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
O -1.83893693 -0.1066095 -0.1934854
C -2.49093425 -1.29096504 0.08517854
H -2.32074355 -1.66354739 1.12080716
H -3.59650858 -1.17272352 -0.02170379
H -2.20525248 -2.12959247 -0.58966373
Ni -0.0237456 0.16728844 -0.14620455
P 1.94992246 0.50310982 -0.10579046
H 2.58598882 1.47459291 0.75721392
H 2.89190299 -0.53086636 0.23873143
H 2.72007513 0.92629711 -1.25508272

-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


