$tmpdir /scratch/Cl_C_GA.504935/tmp
$title
$operating system unix
$symmetry c1
$coord    file=coord
$user-defined bonds    file=coord
$atoms
c  1-5,7-11,13-17,24-28,34-37,39-42,50-54,58,61,64,78-79,86-90,92-96,98-102,   \
   109-113,119-122,124-127,135-139,143,146,149,154-155,158-159,162-163,174-176 \
   178-181,185,187                                                             \
   basis =c def2-SVP                                                           \
   jbas  =c def2-SVP
n  6,12,38,43,69-70,74-77,91,97,123,128,177,184,186                            \
   basis =n def2-SVP                                                           \
   jbas  =n def2-SVP
h  18-23,29-33,44-49,55-57,59-60,62-63,65-68,71-72,80-85,103-108,114-118,      \
   129-134,140-142,144-145,147-148,150-153,156-157,160-161,164-173,189-199     \
   basis =h def2-SVP                                                           \
   jbas  =h def2-SVP
cl 73                                                                          \
   basis =cl def2-SVP                                                          \
   jbas  =cl def2-SVP
o  182-183,188                                                                 \
   basis =o def2-SVP                                                           \
   jbas  =o def2-SVP
$basis    file=basis
$rundimensions
   dim(fock,dens)=2206530
   natoms=199
   nshell=929
   nbf(CAO)=2099
   nbf(AO)=1989
   dim(trafo[SAO<-->AO/CAO])=2319
   rhfshells=1
$scfmo   file=mos
$closed shells
 a       1-392                                  ( 2 )
$scfiterlimit       999
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor      500
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$optimize
   internal   off
   cartesian  on
   global     off
   basis      off   logarithm
$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
$lock off
$dft
   functional b-p
   gridsize   m3
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$ricore      500
$rij
$jbas    file=auxbasis
$disp3 bj
$marij
$last step     ridft
$last SCF energy change = -.45999695E-06
$charge from ridft
         -1.000 (not to be modified here)
$dipole from ridft
  x     1.44729641510457    y   -14.00073200626593    z    -7.25143061543167    a.u.
   | dipole | =   40.2449415333  debye
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$orbital_max_rnorm 0.41223810734303E-04
$subenergy  Etot         E1                  Ej                Ex                 Ec                 En                 Disp
-5059.320251750    -56130.78142696     27093.75460547     0.000000000000     0.000000000000     24665.56151199    -.6081003265953
$end