%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 1.15110954 -0.01179764 -0.00073975
C 1.89185662 1.18770799 -0.00009223
C 3.29143778 1.21159513 0.00069368
C 3.9792964 -0.00115538 0.00082052
C 3.30066754 -1.2175697 0.00001582
C 1.89921655 -1.20511639 -0.00084676
H 1.36905213 2.14314028 -0.00080157
H 3.83859475 2.15041106 0.00103091
Cl 5.75717668 0.00620965 0.0016285
H 3.85419722 -2.15271486 -0.00016321
H 1.37794704 -2.16063824 -0.00199456
Al -0.83825854 0.00365823 -0.00007674
Cl -1.57389639 1.02365287 1.79200549
Cl -1.5719135 1.08575886 -1.75617988
Cl -1.56294642 -2.06260686 -0.0347953

-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


