%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
P 1.07295859 0.00987115 -0.01151315
C 1.76361817 -0.00757773 1.693902
C 1.81511685 -1.46102424 -0.82601504
C 1.849498 1.47011695 -0.81277878
H 1.40008949 -0.89363832 2.22402971
H 1.4245843 0.88191235 2.23444805
H 2.85980336 -0.02263917 1.67663288
H 2.90497757 -1.47863468 -0.70828693
H 1.5670414 -1.4521476 -1.89222227
H 1.38259835 -2.36573275 -0.38686853
H 2.94024541 1.45516492 -0.70356019
H 1.44712544 2.38110357 -0.3584346
H 1.5930491 1.48264545 -1.87685308
Hg -1.56163544 0.01786289 0.01370416
I -2.3880599 2.63211102 -0.01532405
I -2.3497077 -2.60818561 0.12978269

-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


