%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
O -1.06880702 0.00029737 0.01423415
C -1.88483792 -1.11212899 -0.04627082
C -3.18442185 -0.71962574 -0.04133538
C -3.18561 0.71879925 0.02584577
C -1.88665721 1.1121629 0.05761476
H -1.36752632 -2.05700676 -0.084857
H -4.04612003 -1.3713854 -0.08033888
H -4.04840091 1.36991383 0.04770448
H -1.37096613 2.05742209 0.10722573
Ni 0.90320314 0.00091249 0.00811914
P 2.9311212 -0.00004037 -0.00271425
H 3.65010757 1.20001744 -0.2655213
H 3.67206088 -0.37460619 1.15401578
H 3.65193659 -0.81778222 -0.91831252

-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


