$title
Uridine         ACM, DZVP
$operating system unix
$path
$symmetry c1
$coord     file=coord
$intdef    file=coord
$energy    file=energy
$grad      file=grad
$forceapprox file=hesslich
$atoms
c  1,4,6,8,14,16,18-19,22                                                      \
   basis =c DZVP deMon
n  2,5                                                                         \
   basis =n DZVP deMon
h  3,7,9,13,15,17,24-29                                                        \
   basis =h DZVP deMon
o  10-12,20-21,23                                                              \
   basis =o DZVP deMon
$pople   AO
$dft
  functional  acm
  acm_coeffs  a0=0.800000 av=1.000000 ax=0.720000 ac=0.810000
  gridsize  3
  weight derivatives off
$basis
*
c DZVP deMon
# c     (9s5p1d) / [3s2p1d]     {621/41/1}
*
   6  s
  2808.0640000      .20178300000E-02
  421.13830000      .15433200000E-01
  95.586620000      .75581550000E-01
  26.739000000      .24782820000
  8.4328270000      .47937250000
  2.7605820000      .33383440000
   2  s
  5.4470040000     -.77840770000E-01
  .47924220000      .56895600000
   1  s
  .14615650000      1.0000000000
   4  p
  18.130850000      .15854730000E-01
  4.0998830000      .95682770000E-01
  1.1858370000      .30491190000
  .36859740000      .49350170000
   1  p
  .10972000000      1.0000000000
   1  d
  .60000000000      1.0000000000
*
n DZVP deMon
# n     (9s5p1d) / [3s2p1d]     {621/41/1}
*
   6  s
  3845.4150000      .20186080000E-02
  577.53320000      .15407760000E-01
  131.31980000      .75371400000E-01
  36.823780000      .24821220000
  11.670120000      .47982740000
  3.8542600000      .33180120000
   2  s
  7.8295610000     -.77666870000E-01
  .68773510000      .56545980000
   1  s
  .20403880000      1.0000000000
   4  p
  26.809840000      .15466310000E-01
  6.0681540000      .96439680000E-01
  1.7676260000      .30836100000
  .54667280000      .49115970000
   1  p
  .15872890000      1.0000000000
   1  d
  .70000000000      1.0000000000
*
h DZVP deMon
# h     (9s) / [3s]     {621}
*
   4  s
  50.999180000      .96604760000E-02
  7.4832180000      .73728860000E-01
  1.7774680000      .29585810000
  .51932950000      .71590530000
   1  s
  .15411000000      1.0000000000
   1  p
  .75000000000      1.0000000000
*
o DZVP deMon
# o     (14s1p) / [5s1p]     {41621/1}
*
   6  s
  5222.9020000     -.19363720000E-02
  782.53990000     -.14850670000E-01
  177.26740000     -.73318700000E-01
  49.516690000     -.24511620000
  15.666440000     -.48028470000
  5.1793600000     -.33594270000
   2  s
  10.601440000      .78805820000E-01
  .94231710000     -.56769520000
   1  s
  .27747460000      1.0000000000
   4  p
  33.424130000      .17560330000E-01
  7.6221710000      .10763000000
  2.2382090000      .32352550000
  .68673000000      .48322290000
   1  p
  .19381350000      1.0000000000
   1  d
  .80000000000      1.0000000000
*
$rundimensions
   dim(fock,dens)=50163
   natoms=29
   nshell=138
   nbf(CAO)=315
   nbf(AO)=298
   dim(trafo[SAO<-->AO/CAO])=349
   rhfshells=1
$scfmo    file=mo12
$scfiterlimit       30
$scfconv        7
$thize      .10000000E-04
$thime       16
$scfdamp   start= .500  step= .050  min= .100
$scfdump
$scfintunit
 unit=30       size=790      file=/usr2/tmp/twoint
$scfdiis   start=0.5
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-10
   maxiter=25
$optimize
   internal   on
   cartesian  off
   global     off
   basis      off   logarithm
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=26  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit  off
  diag=default
$lock off
$closed shells
 a       1-64                                   ( 2 )
$scratch files
  dscf     dens     /home/jxh/dens
  dscf     fock     /home/jxh/fock
  dscf     dfock    /home/jxh/dfock
  dscf     ddens    /home/jxh/ddens
  dscf     xsv      /home/jxh/xsv
  dscf     pulay    /home/jxh/pulay
  dscf     errvec   /home/jxh/errvec
  dscf     oldfock  /home/jxh/oldfock
  dscf     oneint   /home/jxh/oneint
  grad     ddens    /home/jxh/ddens
  grad     restartg /home/jxh/restartg
  grad     restarte /home/jxh/restarte
  force    ddens    $SCRATCH/ddens
  relax    ftmp     $SCRATCH/ftmp
  moloch   ddens    $SCRATCH/ddens
  polly    idvds1   $SCRATCH/idvds1
  polly    idvds2   $SCRATCH/idvds2
  polly    idvds3   $SCRATCH/idvds3
  polly    idvds4   $SCRATCH/idvds4
  polly    idvds5   $SCRATCH/idvds5
  polly    idvds6   $SCRATCH/idvds6
  polly    fxisao   $SCRATCH/fxisao
  polly    dens     $SCRATCH/dens
  polly    fock     $SCRATCH/fock
  polly    dfock    $SCRATCH/dfock
  polly    cold     $SCRATCH/cold
  polly    storax   $SCRATCH/storax
  polly    oneint   $SCRATCH/oneint
$actual step      dscf
$last SCF energy change = -.47471483E-04
$maximum norm of cartesian gradient =  .22827608E-02
$maximum norm of internal gradient =  .22592198E-02
$restart  dscf  twoint
$end
