%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 3
F 0.69098683 0.08697078 0.02489099
Cr -1.16809362 -0.03106804 -0.01375149
O -3.30327183 0.00681059 -0.01672178
O -0.88020323 0.07907595 2.13462887
O -1.25252438 -2.08711697 0.50962345
O -0.98237796 2.0523043 -0.60322507
O -1.37122213 -0.17643042 -2.12487537
H -3.77217132 -0.66953874 0.50212037
H -3.67246734 -0.03914252 -0.91675291
H -1.2412074 0.74397501 2.7442426
H 0.08915428 0.21479564 2.10266577
H -0.99103034 -2.20195977 1.44228501
H -0.71672421 -2.71906564 0.00156694
H -1.41593597 2.81499537 -0.1855874
H -0.01856664 2.16432251 -0.48298185
H -0.87685523 -0.85237625 -2.61819056
H -1.13988111 0.68021615 -2.53051822

-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


