%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
N 1.087816 -0.004866 0.
C 1.777435 -1.170334 0.
C 3.167099 -1.203261 0.
C 3.874562 0.000981 0.
C 3.162074 1.202257 0.
C 1.772558 1.16354 0.
H 1.191532 -2.082551 0.
H 3.677766 -2.160445 0.
H 4.960489 0.003232 0.
H 3.668752 2.161561 0.
H 1.182881 2.073305 0.
Au -1.025654 -0.009037 0.
P -3.319486 -0.013716 0.
H -3.929334 -1.279773 0.
H -3.937269 0.614802 1.094681
H -3.937269 0.614802 -1.094681

-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


