From owner-chemistry@ccl.net Wed Oct 30 12:25:00 2019
From: "Kristjan Eimre kristjan.eimre(~)empa.ch" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL:G: Printing natural orbital cube files in Gaussian 09 D.01
Message-Id: <-53863-191030102319-5241-rGpBYstNKShNqp4m6kf/3Q::server.ccl.net>
X-Original-From: "Kristjan  Eimre" <kristjan.eimre(-)empa.ch>
Date: Wed, 30 Oct 2019 10:23:17 -0400


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