%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 1.12371727 0.08703956 0.13465743
C 1.91721724 1.24287644 0.15654831
C 3.21615684 0.87844868 0.20792261
C 3.26353871 -0.5638491 0.21961441
C 1.99122637 -1.01329509 0.17481033
H 1.38063694 2.17825737 0.13030288
H 4.0608789 1.55298351 0.23502544
H 4.15068792 -1.18094669 0.25718932
H 1.5178448 -1.98251506 0.16364914
Au -1.05286765 0.01347612 0.05273413
P -3.31677738 -0.06346937 -0.03257613
H -3.86600937 -1.35590783 -0.04746759
H -3.97655541 0.5551572 1.04183356
H -3.89312469 0.54507013 -1.15945802

-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


