%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
H 0.00292353 0.00688738 1.86139967
Ni 0.00132691 -0.00000478 0.31954428
P 0.5912336 -1.94084794 -0.03199227
P 1.38602562 1.48147297 -0.03683577
P -1.97493909 0.45807565 -0.03163932
F -0.24433854 -3.15988686 0.64339694
F 0.72559385 -2.68624371 -1.48509308
F 2.04600915 -2.44057075 0.49255774
F 2.87491861 1.34679131 0.59901976
F 1.92875115 2.00458719 -1.49208664
F 1.11049083 2.97902964 0.53028346
F -2.59005011 1.840518 0.56035519
F -2.71328384 0.6149298 -1.48618992
F -3.13308465 -0.50266589 0.58204996

-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


