%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 -0.505392 0.009412 -0.002859
C -1.223284 -1.199051 0.035098
C -2.622879 -1.211952 0.036864
C -3.339232 -0.008938 0.000651
C -2.639811 1.201452 -0.038069
C -1.237637 1.207975 -0.039698
H -0.682191 -2.142067 0.063024
H -3.156082 -2.161812 0.066563
H -4.428257 -0.016589 0.001965
H -3.18511 2.144503 -0.067097
H -0.703314 2.153951 -0.070369
Cr 1.512005 0.001735 0.000522
O 1.882366 1.555608 -0.088043
O 1.887257 -0.701491 1.387707
O 1.890964 -0.856114 -1.295649

-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


