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Jun 30th, 2020
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  1. $tmpdir /lustre/scratch/tmp/pbs.1444145.ossachilles/m
  2. $lastdiag
  3. $freeze
  4. implicit core= 22 virt= 0
  5. $maxcor  10000 MiB  per_core
  6. $subtitle
  7. GEO,CC2/RI,charge 1,c1,cc-pVTZ,EX-STATE
  8. $denconv    1d-7
  9. $ricc2
  10. cc2 geoopt model=cc2 state=(a 1)
  11. $scfiterlimit    200
  12. $coord    file=coord
  13. $scfconv    7
  14. $grad    file=gradient
  15. $optimize
  16.  internal off
  17.  redundant off
  18.  cartesian on
  19.  global off
  20. $symmetry    c1
  21. $tmole
  22. $basis    file=basis
  23. $cosmo_out    file=out.cosmo
  24. $scfmo   file=mos
  25. $title    GFP-A-cat
  26. $atoms
  27. o 19-20 \
  28.    cbas = o cc-pVTZ                     \
  29.    basis = o cc-pVTZ
  30. n 9-9,11,16 \
  31.    cbas = n cc-pVTZ                     \
  32.    basis = n cc-pVTZ
  33. h 23-46 \
  34.    cbas = h cc-pVTZ                     \
  35.    basis = h cc-pVTZ
  36. c 1-8,10,12-15,17-18,21-22 \
  37.    cbas = c cc-pVTZ                     \
  38.    basis = c cc-pVTZ
  39. $scfdamp     start=0.700 step=0.050 min=0.100
  40. $operating system    unix
  41. $cbas    file=auxbasis
  42. $excitations
  43. irrep=a nexc=5
  44. exprop states=all operators=diplen,qudlen
  45. $closed shells
  46.  a       1-81                                   ( 2 )
  47. $thize     0.10000000E-04
  48. $thime        5
  49. $scfdump
  50. $scfintunit
  51.  unit=30       size=0        file=twoint
  52. $scfdiis
  53. $scforbitalshift  automatic=.1
  54. $drvopt
  55.    cartesian  on
  56.    basis      off
  57.    global     off
  58.    hessian    on
  59.    dipole     on
  60.    nuclear polarizability
  61. $interconversion  off
  62.    qconv=1.d-7
  63.    maxiter=25
  64. $coordinateupdate
  65.    dqmax=0.3
  66.    interpolate  on
  67.    statistics    5
  68. $forceupdate
  69.    ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
  70.    threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
  71. $forceinit on
  72.    diag=default
  73. $energy    file=energy
  74. $forceapprox    file=forceapprox
  75. $rundimensions
  76.    natoms=46
  77.    nbf(CAO)=1130
  78.    nbf(AO)=996
  79. $last step     dscf
  80. $restart  dscf  twoint
  81. $charge from dscf
  82.           1.000 (not to be modified here)
  83. $dipole from dscf
  84.   x   -18.36144404073821    y     6.93304700192117    z    12.95016639566188    a.u.
  85.    | dipole | =   59.7675312095  debye
  86. $end
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