%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:

0 1
O -0.11599454 -0.02211032 -2.48274725
H 0.38172315 -0.72952693 -2.92298951
H 0.13670634 0.80475427 -2.9241227
W -0.02276148 -0.00499066 -0.09981384
C 1.42888198 1.46583887 -0.12894185
C 1.45379649 -1.45156012 -0.1176003
C 0.01265356 0.0024323 1.89295253
C -1.50753407 1.44479497 -0.08270336
C -1.48188436 -1.48344664 -0.07630133
O 2.24391612 2.28749033 -0.12432293
O 2.28307787 -2.25870927 -0.1085584
O 0.03566295 0.00699239 3.05540257
O -2.33387995 2.25141843 -0.04621055
O -2.292116 -2.30527903 -0.03509308

-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


