%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
P 0.46017168 1.92680366 0.7861545
F 0.6686097 2.1041914 2.35994126
F -0.56099445 3.13421452 0.56410579
F 1.78832851 2.67012809 0.30334065
Ni -0.00312676 -0.0000367 0.00298586
P 0.75119407 -1.50041798 1.31258667
P 0.89967018 -0.21771563 -1.91578639
P -2.11482824 -0.20693024 -0.18133567
F 2.02819957 -1.1826882 2.21798557
F -0.19159845 -2.08856476 2.45915917
F 1.25194845 -2.89151709 0.70806228
F 1.14917946 1.07732388 -2.81659873
F 2.36312721 -0.84823362 -2.02836053
F 0.18459742 -1.12067776 -3.02191831
F -3.07763476 0.72390093 0.68912319
F -2.80404001 0.03185993 -1.60270156
F -2.79801258 -1.60935646 0.16210224

-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


