%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
B -1.64928164 0.02187798 0.03881965
O -2.4374295 1.15929235 -0.00601225
C -3.8281005 0.77355772 0.08724614
C -3.81513435 -0.76436821 -0.04607241
O -2.42069524 -1.12804097 0.07341138
H -4.38780232 1.27113559 -0.71082138
H -4.21706572 1.11019341 1.0554996
H -4.3819612 -1.27054475 0.74150855
H -4.1807384 -1.10658828 -1.02145664
Zr 0.80689469 0.00344231 0.00634928
O 1.2200443 -0.50346038 -1.82613487
O 1.2829929 -1.31769247 1.35149581
O 1.3121004 1.82186942 0.46963336
C 1.65345283 -0.86551319 -3.10873283
C 1.7261162 -2.27106471 2.27790188
C 1.75311561 3.11453037 0.78216821
H 0.79045358 -1.14167932 -3.72906071
H 2.17734934 -0.02700749 -3.58825331
H 2.33599364 -1.72502375 -3.05528185
H 2.23644874 -1.78092823 3.11867339
H 0.86959849 -2.83732253 2.66696271
H 2.42422533 -2.97362566 1.80191159
H 2.39747904 3.50422337 -0.01814353
H 0.89008892 3.78365087 0.89594714
H 2.32185485 3.10908654 1.72244109

-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


