$title
dvb_nmr_Single_Point_DFT_B3LYP__GD3BJ__Gas_Phase_Pople_Basis_Sets_STO_3G
$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  1-6,11-12,15-16                                                             \
   basis =c STO-3G
h  7-10,13-14,17-20                                                            \
   basis =h STO-3G
$basis    file=basis
$scfmo   file=mos
$scfiterlimit      100
$thize     0.10000000E-04
$thime        5
$scfdamp   start=  0.300  step=  0.050  min=  0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    954 MiB  per_core
$scforbitalshift  automatic=.1
$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
$dft
   functional b3-lyp
   gridsize   3
$denconv     0.10000000E-06
$rundimensions
   natoms=20
   nbf(CAO)=60
   nbf(AO)=60
$last SCF energy change = -.64832761E-07
$charge from dscf
         -0.000 (not to be modified here)
$dipole from dscf
  x     0.00000000000175    y     0.00000000000133    z     0.00000000000019    a.u.
   | dipole | =    0.0000000000  debye
$scfconv   7
$orbital_max_rnorm 0.18224760000665E-05
$closed shells
 a       1-35                                   ( 2 )
$ncoupling
  fc sd pso dso
  thr=  0.100000
$last step     escf
$coupling_reduced  file=coupling.reduced
$end
