fortran read error in CCSD(T)

Started by enolate, June 19, 2012, 11:41:37 PM

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enolate

Anyone ever got the following error. I found out that the problem seemed to go away with I increased the maximum available memory.
The file is readable and existent.


forrtl: severe (36): attempt to access non-existent record, unit 16, file CC_GAMAR0_AB

Here is the control file if interested
$title
Triplet B3
$operating system unix
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
cu 1-4                                                                         \
  basis =cu def2-TZVP                                                         \
  cbas  =cu def2-TZVP                                                         \
  jbas  =cu def2-TZVP                                                         \
  jkbas =cu def2-TZVP
$basis    file=basis
$rundimensions
  dim(fock,dens)=22204
  natoms=4
  nshell=60
  nbf(CAO)=208
  nbf(AO)=180
  dim(trafo[SAO<-->AO/CAO])=528
  rhfshells=2
  nt1amt=14150
$uhfmo_alpha   file=alpha
$uhfmo_beta   file=beta
$uhf
$scfiterlimit       30
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=1.000  step=0.050  min=0.100
$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
$interconversion  off
  qconv=1.d-7
  maxiter=25
$optimize
  internal   on
  redundant  on
  cartesian  off
  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
$ricore      200
$rij
$jbas    file=auxbasis
$jkbas    file=auxbasis
$rik
$maxcor      500
$denconv     0.10000000E-06
$cbas    file=auxbasis
$alpha shells
a      1-59                                   ( 1 )
$beta shells
a       1-57                                   ( 1 )
$ricc2
 ccsd(t)
 maxiter=100
$last step     ricc2
$last SCF energy change = -.12516193E-06
$dipole from ricc2
 x     0.00000000000000    y     0.00000000000000    z    -0.14486237565138    a.u.
  | dipole | =    0.3682062148  debye
$last CC2 energy change= 0.90322008E-08
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$orbital_max_rnorm 0.22443759975606E-05
$end