%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 1.15206206 -0.01196329 -0.00085667
C 1.89128168 1.1900005 -0.0001345
C 3.2908476 1.20458464 0.00082003
C 4.00327872 -0.0003841 0.00096852
C 3.30067712 -1.20969609 0.00007086
C 1.8993729 -1.20737032 -0.00093084
H 1.36309546 2.14304252 -0.00083758
H 3.82638805 2.15340843 0.00125875
H 5.09236408 0.00431891 0.0015816
H 3.84331736 -2.15456326 -0.00009091
H 1.37353876 -2.16082544 -0.00214137
Al -0.83495956 0.00346188 -0.00015079
Cl -1.58541957 1.0226674 1.79100037
Cl -1.58370692 1.0845126 -1.7553566
Cl -1.57554634 -2.0606594 -0.03469596

-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


