%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 0.96375059 0.17516781 -0.20083839
O 1.87910831 -0.0930476 0.85567618
C 3.21317263 0.23198216 0.45261404
C 3.12935238 0.3556606 -1.07743434
O 1.73435819 0.53317509 -1.34284827
H 3.90384819 -0.55514721 0.7853427
H 3.51838869 1.18061523 0.92401892
H 3.69445528 1.21074104 -1.47342089
H 3.48605474 -0.55712694 -1.58228035
Ni -1.04075154 0.07460377 -0.09709226
P -3.09559777 -0.02148536 0.02957836
H -3.80875979 -1.26032251 0.22083136
H -3.84954724 0.65650754 1.05541762
H -3.99214765 0.4149809 -1.01466629

-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


