%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:

2 1
C 1.04204782 0.03083372 -0.06136679
C 1.73421644 -1.09349782 -0.54878402
C 3.1251708 -1.08233323 -0.59618779
C 3.85322351 0.04549881 -0.1583506
C 3.15454688 1.166956 0.32776948
C 1.75316773 1.15549605 0.37346342
H 1.21748853 -1.98706416 -0.89650031
H 3.67583999 -1.94070618 -0.96920363
O 5.18217892 -0.05552194 -0.24753147
H 3.68356236 2.04914188 0.66985391
H 1.25307543 2.04504781 0.7549804
C 6.02213776 1.03684376 0.17235955
H 5.87840924 1.24480058 1.2385926
H 7.04186233 0.69709228 -0.00325068
H 5.81983664 1.93064191 -0.42840882
Rh -0.96440641 0.0095216 0.00949765
O -3.32425249 -0.03996616 0.05792571
O -0.92156137 0.91157474 1.88711098
O -0.95517636 -1.88464895 0.87590372
O -1.05268153 1.90175993 -0.85708686
O -1.0462977 -0.89605491 -1.86444636
H -3.88746437 -0.71624083 0.47502531
H -3.93316274 0.63714159 -0.28741232
H -1.61172761 0.62777217 2.51882028
H -0.05892239 0.85660696 2.34724721
H -0.0723033 -2.15126313 1.20643708
H -1.25236075 -2.60411607 0.28350297
H -1.33021301 2.6188859 -0.2526302
H -0.19660457 2.18363499 -1.24118326
H -0.23183101 -0.82273971 -2.40279759
H -1.80042907 -0.63926999 -2.43124316

-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


