From owner-chemistry -8 at 8- ccl.net Mon Nov 23 14:05:00 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim]~[compchem.net" To: CCL Subject: CCL: CIS calculations Message-Id: <-40768-091123103737-12447-oed03qRzXpEKAJbloTv9fg_-_server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=000e0cd5a01a3301a604790b840c Date: Mon, 23 Nov 2009 15:31:16 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim]|[compchem.net] --000e0cd5a01a3301a604790b840c Content-Type: text/plain; charset=ISO-8859-1 Sorry Peter another possiblity is that there is not free space on your disk. Check it. Sincerely; M. Ibrahim On Mon, Nov 23, 2009 at 3:08 AM, Peter Khlyabich khlyabic:+:usc.edu < owner-chemistry/./ccl.net> wrote: > > Sent to CCL by: "Peter Khlyabich" [khlyabic:+:usc.edu] > Hello, > > I'm trying to run CIS calculations. I'm getting the same mistake every > time: > > My input file: > > %chk=/tmp/khaddsrkl89sjfhdskjh30o697.chk > %mem=800MW > %NProcShared=1 > %LindaWorkers=hpc2710 > > #T CIS/6-31G(d) Opt > > 1 units with hydrogens in cis and in iso > > 0 1 > C -1.840437 0.706171 -0.354132 > C -3.201699 0.281759 -0.135866 > C -1.321092 1.985045 -0.388839 > C 0.072243 2.030730 -0.631150 > C 13.819777 0.997878 1.716103 > C 14.002317 0.288677 0.370512 > H 14.048836 2.065918 1.629273 > C 13.729470 -1.230913 0.418112 > C 14.045439 -1.906099 -0.928274 > H 13.353905 0.756517 -0.384748 > H 15.031246 0.436544 0.014990 > H 14.375565 -1.670810 1.185830 > C 12.308628 -1.545117 0.911608 > O 12.102449 -2.080712 1.995263 > N 11.294079 -1.170258 0.069898 > > > Integral accuracy reduced to 1.0D-05 until final iterations. > Initial convergence to 1.0D-05 achieved. Increase integral accuracy. > SCF Done: E(RHF) = -2994.03487357 A.U. after 16 cycles > Convg = 0.8573D-08 -V/T = 2.0012 > S**2 = 0.0000 > ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= > 1 AccDes= 1.00D-06 > HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > NROrb= 632 NOA= 105 NOB= 105 NVA= 527 NVB= 527 > Semi-Direct transformation. > ModeAB= 4 MOrb= 105 LenV= 830431129 > LASXX= 4135761315 LTotXX= 4135761315 LenRXX= 8310879360 > LTotAB= 4175118045 MaxLAS= 5189219280 LenRXY= 0 > NonZer= 12446640675 LenScr= 24990907392 LnRSAI= 5189219280 > LnScr1= 10419141632 LExtra= 0 Total= 48910147664 > MaxDsk= -1 SrtSym= T ITran= 3 > Erroneous write. Write -1 instead of 12288. > fd = 4 > orig len = 12288 left = 12288 > g_write > > > How can I overcome this problem? > > I appreciate any help> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim/./compchem.net Website: www.compchem.net Fax No.: +20862342601 --000e0cd5a01a3301a604790b840c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Sorry Peter
another possiblity is that there is not free space on your d= isk.
Check it.
Sincerely;
M. Ibrahim

On Mon, Nov 23, 2009 at 3:08 AM, Peter Khlyabich khlyabic:+:usc.edu <owner-chemistry/./ccl.net> wrote:

Sent to CCL by: "Peter =A0Khlyabich" [khlyabic:+:usc.edu]
Hello,

I'm trying to run CIS calculations. I'm getting the same mistake ev= ery time:

My input file:

%chk=3D/tmp/khaddsrkl89sjfhdskjh30o697.chk
%mem=3D800MW
%NProcShared=3D1
%LindaWorkers=3Dhpc2710

#T CIS/6-31G(d) Opt

1 units with hydrogens in cis and in iso

0 1
=A0C =A0 =A0 =A0 -1.840437 =A0 =A00.706171 =A0 -0.354132
=A0C =A0 =A0 =A0 -3.201699 =A0 =A00.281759 =A0 -0.135866
=A0C =A0 =A0 =A0 -1.321092 =A0 =A01.985045 =A0 -0.388839
=A0C =A0 =A0 =A0 =A00.072243 =A0 =A02.030730 =A0 -0.631150
=A0C =A0 =A0 =A0 13.819777 =A0 =A00.997878 =A0 =A01.716103
=A0C =A0 =A0 =A0 14.002317 =A0 =A00.288677 =A0 =A00.370512
=A0H =A0 =A0 =A0 14.048836 =A0 =A02.065918 =A0 =A01.629273
=A0C =A0 =A0 =A0 13.729470 =A0 -1.230913 =A0 =A00.418112
=A0C =A0 =A0 =A0 14.045439 =A0 -1.906099 =A0 -0.928274
=A0H =A0 =A0 =A0 13.353905 =A0 =A00.756517 =A0 -0.384748
=A0H =A0 =A0 =A0 15.031246 =A0 =A00.436544 =A0 =A00.014990
=A0H =A0 =A0 =A0 14.375565 =A0 -1.670810 =A0 =A01.185830
=A0C =A0 =A0 =A0 12.308628 =A0 -1.545117 =A0 =A00.911608
=A0O =A0 =A0 =A0 12.102449 =A0 -2.080712 =A0 =A01.995263
=A0N =A0 =A0 =A0 11.294079 =A0 -1.170258 =A0 =A00.069898


=A0Integral accuracy reduced to 1.0D-05 until final iterations.
=A0Initial convergence to 1.0D-05 achieved. =A0Increase integral accuracy.<= br> =A0SCF Done: =A0E(RHF) =3D =A0-2994.03487357 =A0 =A0 A.U. after =A0 16 cycl= es
=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.8573D-08 =A0 =A0 =A0 =A0 =A0= =A0 -V/T =3D =A02.0012
=A0 =A0 =A0 =A0 =A0 =A0 S**2 =A0 =3D =A0 0.0000
=A0ExpMin=3D 1.17D-01 ExpMax=3D 2.19D+04 ExpMxC=3D 3.30D+03 IAcc=3D1 IRadAn= =3D =A0 =A0 =A0 =A0 1 AccDes=3D 1.00D-06
=A0HarFok: =A0IExCor=3D 205 AccDes=3D 1.00D-06 IRadAn=3D =A0 =A0 =A0 =A0 1 = IDoV=3D1
=A0ScaDFX=3D =A01.000000 =A01.000000 =A01.000000 =A01.000000
=A0NROrb=3D =A0 =A0632 NOA=3D =A0 105 NOB=3D =A0 105 NVA=3D =A0 527 NVB=3D = =A0 527
=A0Semi-Direct transformation.
=A0ModeAB=3D =A0 =A0 =A0 =A0 =A0 4 MOrb=3D =A0 =A0 =A0 =A0 =A0 105 LenV=3D = =A0 =A0 830431129
=A0LASXX=3D =A0 4135761315 LTotXX=3D =A04135761315 LenRXX=3D =A08310879360<= br> =A0LTotAB=3D =A04175118045 MaxLAS=3D =A05189219280 LenRXY=3D =A0 =A0 =A0 = =A0 =A0 0
=A0NonZer=3D 12446640675 LenScr=3D 24990907392 LnRSAI=3D =A05189219280
=A0LnScr1=3D 10419141632 LExtra=3D =A0 =A0 =A0 =A0 =A0 0 Total=3D =A0489101= 47664
=A0MaxDsk=3D =A0 =A0 =A0 =A0 =A0-1 SrtSym=3D =A0 =A0 =A0 =A0 =A0 T ITran=3D= =A0 =A0 =A0 =A0 =A0 =A03
Erroneous write. Write -1 instead of 12288.
fd =3D 4
orig len =3D 12288 left =3D 12288
g_write


How can I overcome this problem?

I appreciate any help



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=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
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=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0The Universi= ty of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
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=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia Univers= ity,
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=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

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