%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
S 1.83863117 -0.20582488 -0.16137226
H 2.10586824 0.48260138 0.97272095
Ni -0.47221064 -0.07623439 -0.05709356
P -0.85511418 1.97894502 0.00944142
P -0.92775456 -1.0742179 1.72744373
P -1.26830541 -1.00048385 -1.73351905
F -0.02360263 2.91921159 1.03598158
F -0.59581076 2.90109273 -1.29653588
F -2.30490461 2.63697781 0.36339785
F -0.15385053 -0.66908504 3.09317568
F -2.40709851 -1.11735564 2.4131819
F -0.66329636 -2.66667307 1.86068777
F -0.35130407 -1.8096098 -2.79827792
F -2.38809222 -2.17273836 -1.59868517
F -2.07649773 -0.15069529 -2.85912853

-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


