%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
C -0.00867307 0.00636605 3.4557557
N -0.00550629 0.00291015 2.30121379
H -0.01126287 0.00975007 4.52772057
Ni 0.0003878 -0.00162561 0.35766324
P 0.00909897 -2.02564846 -0.26369625
P 1.74821323 1.01610979 -0.26722334
P -1.75302903 1.0054782 -0.27012492
F -0.07202217 -3.17735208 0.8558932
F -1.14302923 -2.59516724 -1.22090845
F 1.25196337 -2.62727169 -1.07780185
F 2.79358564 1.51836117 0.84683867
F 2.8107932 0.30519731 -1.23320479
F 1.64259944 2.39629888 -1.07569451
F -2.6907778 1.68798949 0.84384269
F -1.66692978 2.26363712 -1.25855393
F -2.91273341 0.22240186 -1.05220781

-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


