Hello,
job.last convergence information:
******************************************************************
CONVERGENCE INFORMATION
Converged? Value Criterion
Energy change yes 0.0000000 0.0000010
RMS of displacement no 0.0097435 0.0005000
RMS of gradient yes 0.0003632 0.0005000
MAX displacement no 0.0237655 0.0010000
MAX gradient no 0.0019523 0.0010000
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From control:
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$basis file=basis
$rundimensions
dim(fock,dens)=1929693
natoms=79
nshell=659
nbf(CAO)=1962
dim(trafo[SAO<-->AO/CAO])=2416
rhfshells=1
$scfmo file=mos
$scfiterlimit 100
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$optimize
internal off
cartesian on
global off
basis off logarithm
$dft
functional pbe
gridsize m4
$disp3 bj
$last SCF energy change = 0.34940058E-07
$charge from dscf
-0.000 (not to be modified here)
$optinfo file=optinfo
$hessapprox file=hessapprox
$atoms
c 1-4,6-7,9-13,15-17,19-23,30-31,37-38,44-45,51-52,58,62,66-67,73-74 \
basis =c def2-TZVPP
n 5,8,14,18 \
basis =n def2-TZVPP
h 24-29,32-36,39-43,46-50,53-57,59-61,63-65,68-72,75-79 \
basis =h def2-TZVPP
$scfconv 8
$scfdamp start=0.700 step=0.050 min=0.050
$closed shells
a 1-134 ( 2 )
$energy file=energy
$grad file=gradient
$last step tm2molden
$maxcor 1387
$dipole from dscf
x 0.66212539298252 y 0.12143406649628 z 0.21366724058496 a.u.
| dipole | = 1.7951596126 debye
$tmpdir /local/2095100.1.parallel_long/
$orbital_max_rnorm 0.10199144284387E-04
$end