%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
N 1.71416535 -0.06033271 -0.0238909
C 2.16633815 -0.04531095 -1.44603697
C 2.26560968 1.16183649 0.63120204
C 2.29387643 -1.2569344 0.6438455
H 3.26336132 -0.02673933 -1.49702758
H 1.77532675 0.84532596 -1.94253098
H 1.8035711 -0.92872922 -1.97277856
H 3.36169916 1.17053424 0.56073083
H 1.97965674 1.19516547 1.68322339
H 1.87337241 2.05038249 0.13204363
H 3.3904004 -1.24123636 0.58602162
H 1.93821814 -2.17193774 0.16410822
H 2.00590396 -1.28339126 1.69745205
Nb -0.81319489 0.0436321 0.03559424
N -2.77791077 -0.07007817 0.19629296
N -0.58656202 -1.60537293 -1.04353397
N -0.72601603 1.7394554 -0.95604578
N -0.44206235 0.15424528 1.98105159
H -3.28744664 -0.82437549 0.65905265
H -3.43894656 0.61362186 -0.16820744
H -1.38077225 -2.06041946 -1.48986977
H 0.21950781 -2.2233394 -1.07821861
H -0.74695496 1.82884726 -1.97243668
H -0.6767177 2.66743794 -0.53436271
H 0.39188008 -0.1491458 2.47634337
H -1.18305131 0.34700973 2.65240889

-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


