%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
B 1.06596112 0.1985356 -0.1345878
O 1.95473096 0.08479103 0.92673061
C 3.2833512 0.3242681 0.44311587
C 3.148125 0.26949763 -1.09299875
O 1.74051925 0.40188575 -1.33188825
H 3.95959815 -0.43990728 0.84413293
H 3.61844915 1.31002862 0.79607735
H 3.68140779 1.08062116 -1.60281481
H 3.49057618 -0.69020992 -1.50525706
Cr -1.02644253 -0.00660757 0.03194247
O -1.10611704 -1.60079542 -0.15335361
O -1.31544148 0.56284 1.50114837
O -1.55589324 0.88754093 -1.18734843

-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


