%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
O 1.28824681 -0.23100773 -0.0291685
C 1.94651466 -0.47693424 -1.22924598
C 3.25893262 -0.16329258 -1.10102724
C 3.44920352 0.30790947 0.24821218
C 2.24122574 0.25289015 0.86059372
H 1.33690846 -0.88658827 -2.02021365
H 4.01767223 -0.27373731 -1.86379886
H 4.37944603 0.62219832 0.70161854
H 1.88356347 0.46714493 1.8562038
Pd -0.66606536 0.97071641 -0.17312144
P 0.41394553 2.87415027 -0.99029231
P -2.09636957 -0.69907693 0.61196745
H -1.94134904 1.80458417 -0.28437444
H 1.80911667 2.75345341 -1.14516409
H 0.03543339 3.34662601 -2.26022031
H 0.32195472 4.05507767 -0.23123258
H -1.50633129 -1.93161073 0.95762785
H -2.83457687 -0.42111863 1.77724492
H -3.12286094 -1.12759466 -0.24985622

-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


