From owner-chemistry@ccl.net Mon May 11 15:01:01 2015 From: "Igors Mihailovs igors.mihailovs0!^!gmail.com" To: CCL Subject: CCL:G: I want to solve the error termination g09/l703 Message-Id: <-51368-150511145958-18855-pzT5OgVGz/sw5S9TD+XpSQ-$-server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a113f5e92a981e70515d2fb95 Date: Mon, 11 May 2015 21:59:32 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0[#]gmail.com] --001a113f5e92a981e70515d2fb95 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear di Wang, "Allocation failure" looks like a message of no space left on Your drive... My question in connection with this is =E2=80=93 as far as I can see by now= , are You placing four separate RWF files on the same drive and in the same directory? Was it how You intended that? Because, if You do not mention explicit path for each of Your (really tremendous in size) RWFs, they all will be placed in the default Scratch directory. Or do You have some alternate configuration stored in Your Default.Route file? With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-05-08 4:58 GMT+03:00 di Wang 271855335=3D-=3Dqq.com < owner-chemistry{=}ccl.net>: > > Sent to CCL by: "di Wang" [271855335^-^qq.com] > TO dear CCL Subscribers: > I have met a problem when I used DFT with the b3lyp exchange-correlati= on > functional and the sto-3g basis set in the gas phase using the Gaussian 0= 9 > suite of programs to optimize full geometries and vibrational frequencies > and > provid the disperison energy. > The input file is " > %chk=3Da.chk > %mem=3D4GB > %NProcShared=3D12 > %rwf=3D1,19900000mb,2,19900000mb,3,19900000mb,4,19900000mb > #p opt freq b3lyp/STO-3G EmpiricalDispersion=3DGD3BJ scf=3Dxqc > geom=3Dconnectivity > test " > The output file shows that "Allocation failure for numerical > quadrature.Error > termination via Lnk1e in/share/apps/g09.D01/g09/l703 ." > I do not kown how to solve this problem .I wish dear CCL Subscribers ca= n > help me with it! > > > > > > > > > From: di Wang > > Email address: 271855335^^ > qq.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a113f5e92a981e70515d2fb95 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear di Wang,

"Allocation failure&q= uot; looks like a message of no space left on Your drive...
My question = in connection with this is =E2=80=93 as far as I can see by now, are You pl= acing four separate RWF files on the same drive and in the same directory? = Was it how You intended that? Because, if You do not mention explicit path = for each of Your (really tremendous in size) RWFs, they all will be placed = in the default Scratch directory. Or do You have some alternate configurati= on stored in Your Default.Route file?

Wit= h best wishes,
Igors Mihailovs (engineer)
Institute of Solid State Physics<= br>
University of Latvia


2015-05-08 4:58 GMT+03:00 di Wang 271855335= =3D-=3Dqq.com <owner-chemistry{=}ccl.n= et>:

Sent to CCL by: "di=C2=A0 Wang" [271855335^-^qq.com]
TO dear CCL Subscribers:
=C2=A0 =C2=A0I have met a problem when I used DFT with the b3lyp exchange-c= orrelation
functional and the sto-3g basis set in the gas phase using the Gaussian 09<= br> suite of programs to optimize full geometries and vibrational frequencies a= nd
provid the disperison energy.
The input file is "
%chk=3Da.chk
%mem=3D4GB
%NProcShared=3D12
%rwf=3D1,19900000mb,2,19900000mb,3,19900000mb,4,19900000mb
#p opt freq b3lyp/STO-3G EmpiricalDispersion=3DGD3BJ scf=3Dxqc geom=3Dconne= ctivity
test "
The output file shows that "Allocation failure for numerical quadratur= e.Error
termination via Lnk1e in/share/apps/g09.D01/g09/l703 ."
=C2=A0 I do not kown how to solve this problem .I wish dear CCL Subscribers= can
help me with it!








=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 From: di Wang

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0Email address: 271855335^^qq.com



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