%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
C 1.07356481 -0.01432196 -0.0006578
C 1.79837606 -1.22657842 -0.00068766
C 3.18519807 -1.2132547 -0.00097911
C 3.88443026 0.01068275 -0.00124823
C 3.17115032 1.22301686 -0.00122012
C 1.77531152 1.20304707 -0.00092517
H 1.28639967 -2.18495512 -0.00048258
H 3.75692665 -2.13608906 -0.00100359
O 5.2275421 -0.08870733 -0.00152732
H 3.68722812 2.1760613 -0.00143157
H 1.24730172 2.1528816 -0.00091187
C 6.02486582 1.10122982 -0.0016645
H 5.83465748 1.69917455 0.89771506
H 7.0590571 0.75709846 -0.00173501
H 5.8345003 1.69906804 -0.90108181
Zn -0.81466486 -0.03051166 -0.00026587
N -2.84421454 -0.05279747 0.00014041
H -3.22601843 -1.00495551 0.00023105
H -3.24347413 0.41493767 0.82104835
H -3.24379594 0.41490993 -0.82062682

-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


