%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:

3 1
P 2.10043267 0.03837421 -0.12054302
F 2.89182098 -0.91445036 -1.06236414
F 2.48923854 -0.48335485 1.32187167
F 2.86599159 1.39020439 -0.21999738
Y -0.99914664 0.00459244 -0.01973587
O -3.28958248 -0.11089364 0.38329152
O -1.1644475 0.75826256 -2.23092009
O -0.85807804 2.21574861 0.71515459
O -0.89761865 -2.19976358 -0.78236432
O -0.39344997 -0.72957238 2.11858894
H -3.88704642 -0.87893202 0.23764217
H -3.87483355 0.59783034 0.73441808
H -1.99689914 0.92633986 -2.72799383
H -0.45174521 0.97352768 -2.87327318
H -0.91397008 3.03402995 0.17284579
H -0.70635113 2.53590114 1.63227774
H -0.9581485 -2.52009933 -1.70998801
H -0.76097322 -3.01322782 -0.2473115
H 0.51778857 -0.86523888 2.46556406
H -0.98590382 -0.97000033 2.86556478

-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


