Dear all,
I'm trying to optimize a series of organic molecules (Elements only C H N S) in their cationic state. The input is generated with define as usuall for neutral species, except for the EHT where i enter the charge 1. I get my files, alpha and beta seperated orbitals and the control looks normal to me (see below)
$title
$operating system unix
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
c 1-22,24-32,34-40,42,44 \
basis =c def2-TZVP \
jbas =c def2-TZVP
s 23,33 \
basis =s def2-TZVP \
jbas =s def2-TZVP
n 41,43 \
basis =n def2-TZVP \
jbas =n def2-TZVP
h 45-86 \
basis =h def2-TZVP \
jbas =h def2-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=1712310
natoms=86
nshell=656
nbf(CAO)=1848
dim(trafo[SAO<-->AO/CAO])=2288
rhfshells=2
nbf(AO)=1628
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-164 ( 1 )
$beta shells
a 1-163 ( 1 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$natural orbitals file=natural
$natural orbital occupation file=natural
$ricore 500
$rij
$jbas file=auxbasis
$disp3 bj
$dft
functional b3-lyp
gridsize m4
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$last step define
$end
The method used is B3LYP/def2-TZVP-D3/COSMO(CH3CN) and the error message I get after a few seconds is stated above in the subject (STOP you did not provide proper UHF-start orbitals ....ended abnormaly....)
Is there anything I'm missing out? Any help is highly appreciated.
Thanks so far, Daniel