%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.152062 -0.011963 -0.000857
C 1.891282 1.190001 -0.000134
C 3.290848 1.204585 0.00082
C 4.003279 -0.000384 0.000969
C 3.300677 -1.209696 0.000071
C 1.899373 -1.20737 -0.000931
H 1.363095 2.143043 -0.000838
H 3.826388 2.153408 0.001259
H 5.092364 0.004319 0.001582
H 3.843317 -2.154563 -0.000091
H 1.373539 -2.160825 -0.002141
Al -0.83496 0.003462 -0.000151
Cl -1.58542 1.022667 1.791
Cl -1.583707 1.084513 -1.755357
Cl -1.575546 -2.060659 -0.034696

-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


