%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
C 1.3159002 0.00218458 0.05734439
C 2.14214808 -0.9672489 -0.55074804
C 3.534812 -0.85679927 -0.55204765
C 4.11924979 0.25402705 0.05840266
C 3.34462513 1.24386723 0.66811626
C 1.95661584 1.10227451 0.66204254
H 1.69975209 -1.83512843 -1.03410034
H 4.16322208 -1.61025599 -1.01350818
N 5.58294591 0.38519775 0.06092829
H 3.82806654 2.09626487 1.13193504
H 1.36291027 1.87555593 1.14659138
O 6.24611215 -0.50313638 -0.48228925
O 6.07516572 1.37756675 0.60603578
Nb -0.93128419 -0.21304183 -0.0299011
N -2.62156745 0.85231108 0.1608696
N -1.39602904 -2.09233155 -0.45325508
N -0.45999557 0.59293179 -1.83273035
N -0.56452574 -0.22950173 1.9647976
H -3.53527535 0.41877583 0.04043845
H -2.7393893 1.83908146 0.38166301
H -1.48152573 -2.46533614 -1.39501146
H -1.47994574 -2.82974837 0.24143624
H -1.1819161 1.05746404 -2.38096161
H 0.45620121 0.79610492 -2.21965376
H 0.32785465 -0.23900726 2.44842448
H -1.31935752 -0.04908156 2.62408449

-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


