%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:

-2 1
S -0.03279689 0.03862112 2.34136255
Ni 0.00138805 -0.00284254 0.06242457
P -1.17945989 1.67812614 -0.26857402
P -0.86019636 -1.86794968 -0.24999102
P 2.04667287 0.17893914 -0.25405974
F -0.72301503 3.12848821 0.32849835
F -1.66970457 2.37216545 -1.72676836
F -2.69625786 1.74367303 0.33313316
F -2.35358479 -2.19190127 0.32933892
F -1.18996309 -2.66060212 -1.70160782
F -0.1691558 -3.20607008 0.38457566
F 2.85556146 1.47422849 0.32917455
F 3.07538909 -0.92555622 0.37408606
F 2.90068681 0.22907434 -1.70733587

-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


