%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
N 0.9214118 -0.00150822 -0.00029494
C 1.41048341 0.07307048 -1.39564134
C 1.40609309 1.17152516 0.76187347
C 1.41027695 -1.24655066 0.63432545
H 2.51477234 0.07612918 -1.42411017
H 1.03100414 0.98505486 -1.86178013
H 1.0331884 -0.78537931 -1.95570536
H 2.51034086 1.19943485 0.77878325
H 1.02685096 1.11804493 1.78476293
H 1.02524266 2.0843384 0.29846479
H 2.5145723 -1.27226787 0.64816478
H 1.03240195 -2.10680338 0.0773926
H 1.03118744 -1.30239201 1.65711749
Ni -1.05363806 -0.00343915 -0.00151803
P -3.09304256 -0.00546615 -0.00009957
H -3.8251037 -1.10433862 0.53673557
H -3.82874556 1.00615226 0.68334726
H -3.82928442 0.07808801 -1.21774265

-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


