Dear all,
In the excited state optimization process, egrad ended with error:
illegal input in <respon.f>: q < p
error in gradient step (1)
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1,5-10,12-17,30,32-37,39-44 \
basis =c SV(P)
o 2-3,29,31 \
basis =o SV(P)
h 4,18-28,45-54 \
basis =h SV(P)
n 11,38 \
basis =n SV(P)
$pople AO
$basis file=basis
$rundimensions
dim(fock,dens)=138222
natoms=54
nshell=236
nbf(CAO)=524
nbf(AO)=492
dim(trafo[SAO<-->AO/CAO])=588
rhfshells=1
$scfmo file=mos
$scfiterlimit 100
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=2657 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-9
maxiter=100
$optimize
internal on
redundant on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=164 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
$forceconv 9
$forceinit off
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$last SCF energy change = -.31688998E-03
$maximum norm of cartesian gradient = 0.65853708E-01
$maximum norm of internal gradient = 0.58695896E-01
$vibrational normal modes file=modes
$vibrational spectrum file=spectrum
$dipole from dscf
x -0.43420000130628 y 0.20863054257810 z -0.07736062168639 a.u.
| dipole | = 1.2401134098 debye
$hessian file=hessian
$nvibro 162
$scfinstab rpas
$soes
a 1
$rpacor 1000
$rpaconv 9
$denconv 1d-9
$exopt 1
$escfiterlimit 200
$last excitation energy change= -.93949070E-02
$closed shells
a 1-112 ( 2 )
$dft
functional b-p
gridsize m5
$scfconv 9
$scfdamp start=0.700 step=0.050 min=0.050
$last step egrad
$statistics off
$2e-ints_shell_statistics file=metastase
$parallel_platform MPP
$numprocs 4
$orbital_max_rnorm 0.81575118056892E-07
$restart egrad twoint
$end
What's the problem?
Best Regrads!
