%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 -1.67430423 -0.27699944 0.12069211
O -2.27793531 -1.53939603 0.15839029
C -3.70438976 -1.38943206 0.11735133
C -3.93902792 0.10621303 0.40474192
O -2.6587438 0.71611598 0.18508927
H -4.16114039 -2.05001114 0.86376182
H -4.06526516 -1.68233144 -0.87891465
H -4.67889337 0.56347493 -0.2627922
H -4.2458461 0.28565799 1.44503386
Ni 0.31174705 0.05255549 -0.00604559
P 0.508387 0.33890153 -2.03339425
P 1.11337537 -1.6919926 0.75199978
P 0.57727059 1.73519108 1.15644977
F -0.09359392 -0.77778272 -3.04935977
F -0.23782257 1.60183205 -2.72816168
F 1.89246655 0.53054897 -2.89344428
F 0.67732199 -2.18928081 2.23563268
F 0.82206046 -3.1045915 0.01253915
F 2.70375787 -2.00496509 0.99216655
F -0.02978792 1.7620454 2.66405442
F 2.00894417 2.3937906 1.60581926
F -0.0700336 3.14815378 0.69582321

-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


