%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
C 1.21891728 -0.20623989 -0.00114707
C 2.02991561 -1.35564668 -0.00184341
C 3.42312298 -1.26088361 -0.00206558
C 4.03790425 -0.00161405 -0.00157284
C 3.25147241 1.15624224 -0.00086287
C 1.85253514 1.04104881 -0.00065619
H 1.57291221 -2.34245547 -0.00222599
H 4.05115803 -2.14860716 -0.00260847
O 5.41811322 -0.00837882 -0.00185898
H 3.70026196 2.14457764 -0.00044576
H 1.24621752 1.94431372 -0.00000657
C 6.08893959 1.238586 -0.00048045
H 5.84530604 1.82871179 0.89506893
H 7.15700643 1.00595146 -0.00034562
H 5.84593317 1.83038282 -0.89509944
Hg -0.93030312 -0.28455246 -0.0007327
I -1.91904432 2.5510454 -0.00049475
I -3.1715601 -1.9634222 0.00006446

-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


