%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 1.42969127 0.06409142 -0.00000002
C 2.08848717 -1.11348135 -0.00000002
C 3.47776328 -1.20440351 -0.00000002
C 4.23099498 -0.02932426 -0.00000002
C 3.55670577 1.19258704 -0.00000002
C 2.16358657 1.19639231 -0.00000002
H 1.46966926 -2.00337855 -0.00000002
H 3.95023522 -2.18150181 -0.00000002
H 5.31673857 -0.06506042 -0.00000002
H 4.0931615 2.13621754 -0.00000002
H 1.60886995 2.12678944 -0.00000002
Ni -0.62114618 0.06325205 -0.00000002
P -1.43139955 1.99502789 -0.00000002
P -1.17965728 -0.98980041 1.73745642
P -1.17965728 -0.98980041 -1.73745646
F -0.46460344 3.29454739 -0.00000002
F -2.38235673 2.47809328 -1.1995932
F -2.38235673 2.47809328 1.19959317
F -0.13849283 -2.06321522 2.34639439
F -1.4896516 -0.22948674 3.11737514
F -2.46913624 -1.94351325 1.74921432
F -0.13849283 -2.06321522 -2.34639443
F -2.46913624 -1.94351325 -1.74921436
F -1.4896516 -0.22948674 -3.11737518

-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


