%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 -0.22200103 0.8866361 0.0000
C -1.56751381 1.30301387 0.0000
C -1.92169886 2.65924387 0.0000
C -0.92863063 3.64417231 0.0000
C 0.4157241 3.25821755 0.0000
C 0.75744982 1.89879231 0.0000
H -2.36364103 0.55815804 0.0000
H -2.97207762 2.9458853 0.0000
H -1.19859664 4.69773636 0.0000
H 1.1988131 4.01467944 0.0000
H 1.81368707 1.62863063 0.0000
Pd 0.30662426 -1.17724315 0.0000
P 0.28630753 -1.09779518 2.28367102
P 0.28630753 -1.09779518 -2.28367102
H 0.71029015 -2.75371786 0.0000
H -0.92337424 -0.68291212 2.88297733
H 0.56918975 -2.20455968 3.11462221
H 1.14868671 -0.15339221 2.88286923
H -0.92337424 -0.68291212 -2.88297733
H 1.14868671 -0.15339221 -2.88286923
H 0.56918975 -2.20455968 -3.11462221

-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


