CCL:G: Printing natural orbital cube files in Gaussian 09 D.01



 Sent to CCL by: "Kristjan  Eimre" [kristjan.eimre]![empa.ch]
 Dear CCL community,
 I am trying to extract natural orbital cube files for my Gaussian 09
 (revision D.01) UHF broken-symmetry open-shell singlet calculation.
 For H2 (with a separation of 2.0 ang, to make the system spin-polarized),
 the instructions given in the manual of gaussian
 (https://gaussian.com/population/) work well. The input I was
 using is
 ~~~
 %NProcShared=4
 %Mem=8192MB
 %chk=a.chk
 #p uhf/6-311+G(d,p)
 scf=(maxcycle=2048)
 int=superfine
 guess=(mix)
 sp
 h2
 0 1
 H 0.0 0.0 0.0
 H 2.0 0.0 0.0
 --link1--
 %NProcShared=4
 %Mem=8192MB
 %chk=a.chk
 # Guess=(Only,save,NaturalOrbitals) Geom=AllCheck ChkBasis
 ~~~
 When I try to do the same thing for nonacene, I get the dreaded error of
 (in gaussian output log):
 ~~~
 ..
 Initial guess natural orbitals from previous density.
  Operation on file out of range.
  FileIO: IOper= 2 IFilNo(1)= -2551 Len=      937024 IPos=           0 Q=
 47406787346360
  dumping /fiocom/,
  ...
  ~~~
  These are the things I tried that didn't work:
  * Increasing memory considerably
  * Using IOP(3/32=2)
  * Using "Guess=(read,Save,Only,NaturalOrbitals) Geom=AllCheck
 ChkBasis"
  * Using "Guess=(Save,Only,NaturalOrbitals) pop=naturalorbitals
 Geom=AllCheck ChkBasis"
  * combinations of the previously mentioned points
 Has anybody encountered and solved this problem? I saw somewhere that
 updating to revision E could help but that's unfortunately not a
 possiblity.
 Best regards,
 Kristjan Eimre