%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
N 1.0205166 -0.00114704 -0.00000008
C 1.71954122 -1.15550608 -0.00000008
C 3.11318235 -1.19856782 -0.00000008
C 3.82661198 0.0015221 -0.00000008
C 3.11095446 1.20018882 -0.00000008
C 1.71730016 1.15451124 -0.00000008
H 1.12982414 -2.06604573 -0.00000008
H 3.62096831 -2.15829562 -0.00000008
H 4.91330138 0.00252687 -0.00000008
H 3.61689477 2.16089025 -0.00000008
H 1.12586389 2.06391811 -0.00000008
Pd -1.13596522 -0.00378623 -0.00000008
P -3.34118787 -0.00836409 -0.00000008
H -4.0725606 -1.22656442 -0.00000008
H -4.07566174 0.59920533 1.05389671
H -4.07566174 0.59920533 -1.05389687

-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


