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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.155726 -0.284971 0.001037
N 1.91068 -1.243869 0.608444
C 3.271681 -1.083579 0.384231
C 3.393915 0.021247 -0.397311
N 2.101564 0.481502 -0.612442
H 4.014672 -1.752345 0.790124
H 4.264688 0.507549 -0.808771
H 1.49592 -1.982872 1.158825
H 1.858537 1.294802 -1.160672
W -1.078633 -0.032172 0.00859
C -1.186144 -1.219594 -1.687907
C -0.856951 1.641242 -1.177191
C -3.116775 0.198355 0.015502
C -1.228989 -1.713708 1.194048
C -0.906613 1.147824 1.704949
O -1.237432 -1.882936 -2.63402
O -0.693542 2.577125 -1.843768
O -4.269056 0.328617 0.019476
O -1.27499 -2.66298 1.860139
O -0.802067 1.804968 2.651003

-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


