From owner-chemistry@ccl.net Wed Feb 27 08:23:00 2013 From: "Roby Kurian Roby_Kurian#,#umit.maine.edu" To: CCL Subject: CCL: pKa calculation using Gaussian Message-Id: <-48321-130226223839-20433-C++lnH8l5qwyPxxOCF/dOQ(_)server.ccl.net> X-Original-From: "Roby Kurian" Content-Type: multipart/alternative; boundary="--=_--53547d6a.53547917.cd533020" Date: Tue, 26 Feb 2013 22:38:08 -0500 MIME-Version: 1.0 Sent to CCL by: "Roby Kurian" [Roby_Kurian- -umit.maine.edu] This is a multi-part message in MIME format. ----=_--53547d6a.53547917.cd533020 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Hi all, The equation for calculating pKa as detailed by Liptak in the 2001 paper, (JACS 2001, 123, 7314) is pKa = { Ggas(A‾) – Ggas(AH) – ΔGsolv(AH) + ΔGsolv(A‾) – 269.0 }/1.3644 Now, If the ΔGsolv terms are expanded, this equation comes to, pKa = { Ggas(A‾) – Ggas(AH) – Gsolv(AH) + Ggas(AH) + Gsolv(A‾) – Ggas(A‾) – 269.0 }/1.3644 and four of the terms cancel out, giving pKa = { Gsolv(AH) + Gsolv(A‾) – 269.0 }/1.3644 Both Liptak's paper and couple of other references that use this method, mention gas phase calculations were employed in determination of pKa. So my question is, since only two terms (solvated free energy of the protonated and deprotonated species) come in the final expression and it doesn't consider the gas phase free energies, is it necessary to do the gas phase calculations ? or am I missing something here? Thanks for any suggestions. Roby Kurian Graduate student University of Maine ----=_--53547d6a.53547917.cd533020 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>
Hi all,

The equation for calculating pKa as detai= led by Liptak in the 2001 paper, (JACS 2001, 123, 7314) is

pKa =3D =7B Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH= ) =E2=80=93 =CE=94Gsolv(AH) + =CE=94Gsolv(= A=E2=80=BE) =E2=80=93 269.0 =7D/1.3644

Now,= If the =CE=94Gsolv terms are expanded, this equation comes to,<= /font>

pKa =3D =7B Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH= ) =E2=80=93 Gsolv(AH) + Ggas(AH) + Gs= olv(A=E2=80=BE) =E2=80=93 Ggas(A=E2=80=BE)  =E2=80= =93 269.0 =7D/1.3644

and = four of the terms cancel out, giving

pKa = =3D =7B Gsolv(AH) + Gsolv(A=E2=80=BE) =E2=80=93 269.0= =7D/1.3644

Both= Liptak's paper and couple of other references that use this method, mentio= n gas phase calculations were employed in determination of pKa.
So m= y question is, since only two terms (solvated free energy of the protonated= and deprotonated species) come in the final expression and it doesn't cons= ider the gas phase free energies, is it necessary to do the gas phase calcu= lations ? or am I missing something here?

Than= ks for any suggestions.

Roby= Kurian
Grad= uate student
Univ= ersity of Maine


----=_--53547d6a.53547917.cd533020-- From owner-chemistry@ccl.net Wed Feb 27 08:58:00 2013 From: "Ajita Banthiya ajita.banthiya19.:.gmail.com" To: CCL Subject: CCL: ADF job failour Message-Id: <-48322-130227064657-7346-ivQd20EHjZLzHRjhCdwZKQ()server.ccl.net> X-Original-From: "Ajita Banthiya" Date: Wed, 27 Feb 2013 06:46:56 -0500 Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] hi. i am trying to optimize the gemetry using ADF program but i am facing problem it is not converging plase suggest me some solutions ..here is my input file and the output results. INPUT FILE "$ADFBIN/adf" -n 16 < <01:27:11> current energy -33.14339879 Hartree <01:27:11> energy change 0.00111387 0.00100000 F <01:27:11> constrained gradient max 0.00088668 0.00100000 T <01:27:11> constrained gradient rms 0.00016711 0.00066667 T <01:27:11> gradient max 0.00088668 <01:27:11> gradient rms 0.00016711 <01:27:11> cart. step max 0.32289033 0.01000000 F <01:27:11> cart. step rms 0.07532210 0.00666667 F <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE <01:27:11> NORMAL TERMINATION <01:27:12> END From owner-chemistry@ccl.net Wed Feb 27 10:53:01 2013 From: "Prof.Dr. Ernst Walter Knapp knapp]_[chemie.fu-berlin.de" To: CCL Subject: CCL: pKa calculation using Gaussian Message-Id: <-48323-130227095229-10084-l1+5zn3nN7gd/fIkuQHvPQ]_[server.ccl.net> X-Original-From: "Prof.Dr. Ernst Walter Knapp" Content-Type: multipart/alternative; boundary="------------060008040306070304070008" Date: Wed, 27 Feb 2013 15:57:16 +0100 MIME-Version: 1.0 Sent to CCL by: "Prof.Dr. Ernst Walter Knapp" [knapp**chemie.fu-berlin.de] This is a multi-part message in MIME format. --------------060008040306070304070008 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear Roby, it depends on the details of the method that you are using. One typically computes the electronic energies, the zero temperature vibrational energies and the thermal excitation energies of protonated and deprotonated species in vacuum. Using the Sackur-Tetrode relation one accounts for entropy changes. The solvation energy is typically computed separately using electrostatics. For details look for instance in M. Schmidt am Busch and E.W. Knapp: Accurate pK_a determination for a heterogeneous set of organic molecules, ChemPhysChem *5* (2004) 1513–1522. good luck, Walter |---------------------------------------------------------------------| | Dr. Ernst-Walter Knapp email: knapp/a\chemie.fu-berlin.de | | Free University of Berlin Tel.: +49 30 838 54387 | | Department of Biology, Chemistry, Pharmacy Fax.: +49 30 838 56921 | | Institute of Chemistry & Biochemistry | | Macromolecular Modeling and Simulation of Biomolecular Systems | | Fabeckstrasse 36A | | D-14195 Berlin | | Germany www: http://agknapp.chemie.fu-berlin.de | |---------------------------------------------------------------------| Am 27.02.2013 04:38, schrieb Roby Kurian Roby_Kurian#,#umit.maine.edu: > Hi all, > > The equation for calculating pKa as detailed by Liptak in the 2001 > paper, (JACS 2001, 123, 7314) is > > pK_a = { G_gas (A‾) – G_gas (AH)_– ΔG_solv (AH) + ΔG_solv (A‾) – 269.0 > }/1.3644 > > Now, If the ΔG_solv terms are expanded, this equation comes to, > > pK_a = { G_gas (A‾) – G_gas (AH)_– G_solv (AH) + G_gas (AH) + G_solv > (A‾) – G_gas (A‾) – 269.0 }/1.3644 > > and four of the terms cancel out, giving > > pKa = { G_solv (AH) + G_solv (A‾) – 269.0 }/1.3644 > > Both Liptak's paper and couple of other references that use this > method, mention gas phase calculations were employed in determination > of pKa. > So my question is, since only two terms (solvated free energy of the > protonated and deprotonated species) come in the final expression and > it doesn't consider the gas phase free energies, is it necessary to do > the gas phase calculations ? or am I missing something here? > > Thanks for any suggestions. > > Roby Kurian > Graduate student > University of Maine > > --------------060008040306070304070008 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit
Dear Roby,

it depends on the details of the method that you are using.
One typically computes the electronic energies, the zero
temperature vibrational energies and the thermal excitation
energies of protonated and deprotonated species in vacuum.

Using the Sackur-Tetrode relation one accounts for entropy changes.

The solvation energy is typically computed separately using electrostatics.

For details look for instance in

M. Schmidt am Busch and E.W. Knapp:
Accurate pKa determination for a heterogeneous set of organic molecules,
ChemPhysChem 5 (2004) 1513–1522.

good luck, Walter 

|---------------------------------------------------------------------|
|  Dr. Ernst-Walter Knapp            email: knapp/a\chemie.fu-berlin.de |
|  Free University of Berlin                   Tel.: +49 30 838 54387 |
|  Department of Biology, Chemistry, Pharmacy  Fax.: +49 30 838 56921 |
|  Institute of Chemistry & Biochemistry                              |
|  Macromolecular Modeling and Simulation of Biomolecular Systems     |
|  Fabeckstrasse 36A                                                  |
|  D-14195 Berlin                                                     |
|  Germany                    www: http://agknapp.chemie.fu-berlin.de |
|---------------------------------------------------------------------|
Am 27.02.2013 04:38, schrieb Roby Kurian Roby_Kurian#,#umit.maine.edu:
Hi all,

The equation for calculating pKa as detailed by Liptak in the 2001 paper, (JACS 2001, 123, 7314) is

pKa = { Ggas(A‾) – Ggas(AH) – ΔGsolv(AH) + ΔGsolv(A‾) – 269.0 }/1.3644

Now, If the ΔGsolv terms are expanded, this equation comes to,

pKa = { Ggas(A‾) – Ggas(AH) – Gsolv(AH) + Ggas(AH) + Gsolv(A‾) – Ggas(A‾)  – 269.0 }/1.3644

and four of the terms cancel out, giving

pKa = { Gsolv(AH) + Gsolv(A‾) – 269.0 }/1.3644

Both Liptak's paper and couple of other references that use this method, mention gas phase calculations were employed in determination of pKa.
So my question is, since only two terms (solvated free energy of the protonated and deprotonated species) come in the final expression and it doesn't consider the gas phase free energies, is it necessary to do the gas phase calculations ? or am I missing something here?

Thanks for any suggestions.

Roby Kurian
Graduate student
University of Maine



--------------060008040306070304070008-- From owner-chemistry@ccl.net Wed Feb 27 11:28:01 2013 From: "Christopher Cramer cramer(~)umn.edu" To: CCL Subject: CCL: pKa calculation Message-Id: <-48324-130227095322-10461-Wr3QjpSTmyOYWRzmoYcD9Q[A]server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary=Apple-Mail-2--729985203 Date: Wed, 27 Feb 2013 08:53:07 -0600 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Christopher Cramer [cramer-.-umn.edu] --Apple-Mail-2--729985203 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 As long as you're willing to compute the thermal contributions to free = energy for the solvated structures (i.e., carry out a frequency = calculation for structures optimized in solution to compute partition = functions), what you suggest is fine (although the Liptak and Shields = regression is not optimized for that procedure, so some deviation might = be expected if solvated partition functions differ significantly from = gas-phase ones; mind you, that's atypical). See Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. = =E2=80=9CUse of Solution-Phase Vibrational Frequencies in Continuum = Models for the Free Energy of Solvation=E2=80=9D J. Phys. Chem. B 2011, = 115, 14556 (doi:10.1021/jp205508z). Best, Chris On Feb 26, 2013, at 9:38 PM, Roby Kurian Roby_Kurian#,#umit.maine.edu = wrote: > Hi all, >=20 > The equation for calculating pKa as detailed by Liptak in the 2001 = paper, (JACS 2001, 123, 7314) is >=20 > pKa =3D { Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH) =E2=80=93 =CE=94Gsolv(AH) = + =CE=94Gsolv(A=E2=80=BE) =E2=80=93 269.0 }/1.3644 >=20 > Now, If the =CE=94Gsolv terms are expanded, this equation comes to, >=20 > pKa =3D { Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH) =E2=80=93 Gsolv(AH) + = Ggas(AH) + Gsolv(A=E2=80=BE) =E2=80=93 Ggas(A=E2=80=BE) =E2=80=93 269.0 = }/1.3644 >=20 > and four of the terms cancel out, giving >=20 > pKa =3D { Gsolv(AH) + Gsolv(A=E2=80=BE) =E2=80=93 269.0 }/1.3644 >=20 > Both Liptak's paper and couple of other references that use this = method, mention gas phase calculations were employed in determination of = pKa. > So my question is, since only two terms (solvated free energy of the = protonated and deprotonated species) come in the final expression and it = doesn't consider the gas phase free energies, is it necessary to do the = gas phase calculations ? or am I missing something here? >=20 > Thanks for any suggestions. >=20 > Roby Kurian > Graduate student > University of Maine >=20 >=20 -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 Phone: (612) 624-0859 || FAX: (612) 626-7541 -------------------------- Faculty Liaison for eLearning Initiatives Office of the Senior Vice President for Academic Affairs and Provost 236 Morrill Hall Phone: (612) 626-1215 -------------------------- Mobile: (952) 297-2575 Email: cramer(a)umn.edu Twitter: (a)ChemProfCramer Website: http://pollux.chem.umn.edu --Apple-Mail-2--729985203 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 As long as you're willing to compute the thermal = contributions to free energy for the solvated structures (i.e., carry = out a frequency calculation for structures optimized in solution to = compute partition functions), what you suggest is fine (although the = Liptak and Shields regression is not optimized for that procedure, so = some deviation might be expected if solvated partition functions differ = significantly from gas-phase ones; mind you, that's = atypical).

See Ribeiro, R. F.; Marenich, A. V.; = Cramer, C. J.; Truhlar, D. G. =E2=80=9CUse of Solution-Phase = Vibrational Frequencies in Continuum Models for the Free = Energy of Solvation=E2=80=9D J. Phys. Chem. = B 2011, 115, 14556 = (doi:10.1021/jp205508z).

Best,

Chris

On Feb 26, 2013, at 9:38 PM, Roby = Kurian Roby_Kurian#,#umit.maine.edu wrote:

Hi = all,

The equation for = calculating pKa as detailed by Liptak in the 2001 paper, (JACS 2001, = 123, 7314) is

pKa =3D { Ggas(A=E2=80= =BE) =E2=80=93 Ggas(AH) =E2=80=93 = =CE=94Gsolv(AH) + =CE=94Gsolv(A=E2=80=BE) =E2=80=93 = 269.0 }/1.3644

Now, If the =CE=94Gsolv terms are expanded, = this equation comes to,

pKa =3D { Ggas(A=E2=80= =BE) =E2=80=93 Ggas(AH) =E2=80=93 = Gsolv(AH) + Ggas(AH) + Gsolv(A=E2=80=BE) = =E2=80=93 Ggas(A=E2=80=BE)  =E2=80=93 269.0 = }/1.3644

and four of the terms cancel out, = giving

pKa =3D { Gsolv(AH) + Gsolv(A=E2=80=BE= ) =E2=80=93 269.0 }/1.3644

Both Liptak's paper and = couple of other references that use this method, mention gas phase = calculations were employed in determination of pKa.
So = my question is, since only two terms (solvated free energy of the = protonated and deprotonated species) come in the final expression and it = doesn't consider the gas phase free energies, is it necessary to do the = gas phase calculations ? or am I missing something = here?

Thanks for any suggestions.

Graduate student

Christopher J. Cramer

Elmore H. Northey = Professor

Department of Chemistry

207 Pleasant St. = SE

Phone:  (612) 624-0859 || = FAX:  (612) 626-7541

Faculty Liaison = for eLearning Initiatives

Office of the Senior Vice = President for Academic Affairs and Provost

236 = Morrill = Hall

Phone:  (612) 626-1215
Mobile: (952) = 297-2575
cramer(a)umn.edu
Twitter:  (a)ChemProfCramer
Website:  http://pollux.chem.umn.edu<= /div>

= --Apple-Mail-2--729985203-- From owner-chemistry@ccl.net Wed Feb 27 12:03:00 2013 From: "Pere Miro pere.miro=gmail.com" To: CCL Subject: CCL: ADF job failour Message-Id: <-48325-130227101155-18759-WLZe+C70y5bqVHAbWXc0fQ[A]server.ccl.net> X-Original-From: Pere Miro Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 27 Feb 2013 16:11:37 +0100 Mime-Version: 1.0 (Apple Message framework v1283) Sent to CCL by: Pere Miro [pere.miro_._gmail.com] Hi Ajita, you should increase the number of geometry optimization cycles (I think the default is 30). GEOMETRY ITERATIONS 100 END You can also use the last geometry (in your output) and continue the geometry optimization from it. Best Pere ------- Pere Mir Ramrez Postdoctoral Researcher School of Engineering and Science Theoretical Physics - Theoretical Materials Science Jacobs University Bremen gGmbH Heine Group Campus Ring, 1 (Research III Room 116) 28759 Bremen, Germany Phone: +49 421 200 3236 Fax: +49 421 200-3229 Web: https://www.jacobs-university.de/ses/theine/ El 27/02/2013, a las 12:46, Ajita Banthiya ajita.banthiya19.:.gmail.com escribi: > > Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] > hi. i am trying to optimize the gemetry using ADF program but i am facing problem it is not converging plase suggest me some solutions ..here is my input file and the output results. > INPUT FILE > "$ADFBIN/adf" -n 16 < TITLE infulence of donar optimization > > ATOMS > P -2.02415400 1.28827100 -1.17683300 > N -4.75003300 0.25545300 -0.98214400 > C -1.12408800 2.80116100 -0.60543700 > C -1.95765700 3.87988700 -0.85575000 > C -1.57404900 5.33174200 -0.65744500 > H -0.53789800 5.48211200 -0.97313400 > H -1.60465100 5.56780600 0.41410900 > C -2.50613300 6.31510700 -1.37550800 > H -2.36396100 6.25095100 -2.46060700 > H -2.24091800 7.33380400 -1.08426500 > C -3.96054900 6.00924300 -1.02427900 > H -4.09032800 6.03860800 0.06346500 > H -4.63458200 6.76034700 -1.44160200 > C -4.34591200 4.62879000 -1.56691400 > H -4.48340500 4.71002100 -2.65349300 > H -5.31065000 4.30141700 -1.16602600 > C -3.31000300 3.55653700 -1.32794200 > C -3.54271300 2.22157400 -1.49428800 > C -4.75100200 1.45155700 -1.65103600 > C -5.86144900 1.81157200 -2.42946400 > H -5.84771100 2.74652600 -2.97046400 > C -6.94098700 0.95083900 -2.53937000 > H -7.79450000 1.22333600 -3.14862800 > C -6.90373900 -0.28080200 -1.88362000 > H -7.71507300 -0.99181900 -1.96400000 > C -5.79102000 -0.58946200 -1.12262500 > H -5.71658600 -1.53377400 -0.60016800 > C -1.37815700 0.77749200 -2.80992200 > C -1.83301400 -0.42628100 -3.36556900 > H -2.47688900 -1.08203800 -2.79020300 > C -1.45028600 -0.78604000 -4.65409500 > H -1.80445400 -1.71680400 -5.08089900 > C -0.61103400 0.04768600 -5.39161300 > H -0.31597200 -0.23303200 -6.39577700 > C -0.14980000 1.24096000 -4.83775800 > H 0.50297700 1.88963900 -5.40988800 > C -0.52898900 1.61052400 -3.54973700 > H -0.16577200 2.53895200 -3.12719100 > P -1.30439900 -1.57721000 1.18537900 > N -4.19074100 -1.30045600 1.69969900 > C -0.21567200 -2.86438300 0.42295400 > C -0.69705800 -4.09279300 0.80482700 > C -0.07001000 -5.40969600 0.40649200 > H 0.66821700 -5.70185500 1.16434400 > H 0.48533300 -5.27945100 -0.52455100 > C -1.09918000 -6.54166800 0.28788400 > H -1.76639700 -6.35652900 -0.56212800 > H -0.57854700 -7.47934700 0.08046500 > C -1.90986500 -6.65069300 1.57715600 > H -1.23152900 -6.83325700 2.41820000 > H -2.59596800 -7.49978800 1.54031200 > C -2.71703000 -5.36907200 1.82785500 > H -3.12297700 -5.37855800 2.84038200 > H -3.58661200 -5.35702000 1.15638700 > C -1.94833600 -4.08812900 1.58390800 > C -2.40051700 -2.84185900 1.89722800 > C -3.69633200 -2.38745300 2.36237100 > C -4.41084700 -2.93401100 3.43600300 > H -3.99847100 -3.77516600 3.97434600 > C -5.61254700 -2.36819100 3.83008000 > H -6.16246300 -2.78444700 4.66563700 > C -6.08957100 -1.24234100 3.15847800 > H -7.01131300 -0.75593900 3.44845500 > C -5.34620300 -0.73760100 2.10757500 > H -5.66618700 0.14185400 1.56603300 > C -0.36244000 -0.76451200 2.51652100 > C 0.65000800 -1.45376700 3.19878400 > H 0.92972100 -2.45584900 2.89916200 > C 1.29396400 -0.85013400 4.27288700 > H 2.07144100 -1.38725600 4.80316800 > C 0.93783500 0.43858500 4.67052700 > H 1.44069900 0.90309600 5.51047400 > C -0.06224700 1.12811800 3.98982300 > H -0.33642600 2.13097100 4.29404400 > C -0.71225300 0.53116700 2.91307000 > H -1.48419600 1.07239800 2.37937800 > C 1.01867900 -2.61058100 -0.30871100 > C 1.06756400 -1.72416600 -1.39975500 > C 2.21230100 -3.30563900 -0.01799400 > C 2.19307500 -1.57942000 -2.18746800 > H 0.17557400 -1.17856300 -1.67991900 > C 3.34796200 -3.17196400 -0.78903000 > H 2.25618100 -3.95599100 0.84695600 > C 3.36924700 -2.34102100 -1.94377900 > H 2.14439000 -0.90084000 -3.02614900 > H 4.23301800 -3.71697400 -0.49495300 > C 0.21406200 2.77436100 -0.05273700 > C 1.06137100 1.65612200 -0.21324400 > C 0.75346700 3.83377600 0.72054100 > C 2.34141700 1.60175100 0.29529700 > H 0.71690500 0.79592900 -0.77245200 > C 2.02304300 3.79267200 1.24820600 > H 0.15114200 4.69525800 0.95877900 > C 2.89432000 2.68845800 1.03100300 > H 2.91331900 0.70223600 0.12466900 > H 2.34217900 4.62801300 1.85271400 > N 4.45149400 -2.29414800 -2.77704800 > C 4.49593200 -1.37049000 -3.91735200 > C 4.86438300 0.07752500 -3.56104800 > H 3.53635800 -1.39629100 -4.44485600 > H 5.23291600 -1.76484500 -4.61887600 > C 4.87017400 0.99394300 -4.79054600 > H 4.16154500 0.46645800 -2.81570800 > H 5.85297500 0.08795500 -3.08998500 > C 5.25922400 2.43752900 -4.46029400 > H 5.56295600 0.59320000 -5.53938900 > H 3.87780000 0.97922800 -5.25812500 > H 5.25196000 3.06419700 -5.35502200 > H 4.56755300 2.88037400 -3.73670100 > H 6.26444800 2.48749400 -4.03202700 > C 5.56636000 -3.24128100 -2.63245900 > C 6.72027100 -2.77264700 -1.73455800 > H 5.95029000 -3.44029300 -3.63595100 > H 5.17234800 -4.19429100 -2.27021200 > C 7.82385300 -3.83212900 -1.62205600 > H 7.14138200 -1.84618200 -2.14039800 > H 6.33655700 -2.52744400 -0.73760400 > C 8.99998800 -3.38757100 -0.74877800 > H 7.39805100 -4.75797700 -1.21688700 > H 8.18982700 -4.08065500 -2.62495000 > H 9.76384800 -4.16598600 -0.69108800 > H 9.47481800 -2.48796300 -1.15120900 > H 8.67474100 -3.16630300 0.27236800 > N 4.17388200 2.67223000 1.50538900 > C 4.98488000 1.44720100 1.34659700 > C 6.46553900 1.57293100 1.70725000 > H 4.92340900 1.13904500 0.29876000 > H 4.53784100 0.63877800 1.94160500 > C 7.21400300 0.25626300 1.45725800 > H 6.92934900 2.36566500 1.11061500 > H 6.58753700 1.84921100 2.75903700 > C 8.69872100 0.34407000 1.82049300 > H 6.74219600 -0.54480600 2.03902400 > H 7.11045300 -0.02637800 0.40330200 > H 9.20807300 -0.60364000 1.63239900 > H 9.20615100 1.11487700 1.23352100 > H 8.83470700 0.58846000 2.87787100 > C 4.67122600 3.76950400 2.34787800 > C 4.29166300 3.65251300 3.83174600 > H 4.31422600 4.71510900 1.93563200 > H 5.75404100 3.80481700 2.24992900 > C 4.82409200 4.82561400 4.66377200 > H 3.20155600 3.59450400 3.92790700 > H 4.68633900 2.71016600 4.22958700 > C 4.45707000 4.72386300 6.14668800 > H 5.91411000 4.87818700 4.56121500 > H 4.43582300 5.76649500 4.25550700 > H 4.85161300 5.57239400 6.70970300 > H 3.37182500 4.70968100 6.28730100 > H 4.86413600 3.81242700 6.59445000 > Pt -3.00544000 -0.33796400 0.16616600 > END > > CHARGE +2.0 > > BASIS > type TZP > core Medium > createoutput None > END > > XC > GGA Becke Perdew > END > > RELATIVISTIC Scalar ZORA > > SCF > Iterations 300 > End > > > GEOMETRY > optim Delocalized > END > > SAVE TAPE21 TAPE13 > > FULLSCF > NOPRINT LOGFILE > > eor > > OUTPUT REULTS \ > > <01:27:11> current energy -33.14339879 Hartree > <01:27:11> energy change 0.00111387 0.00100000 F > <01:27:11> constrained gradient max 0.00088668 0.00100000 T > <01:27:11> constrained gradient rms 0.00016711 0.00066667 T > <01:27:11> gradient max 0.00088668 > <01:27:11> gradient rms 0.00016711 > <01:27:11> cart. step max 0.32289033 0.01000000 F > <01:27:11> cart. step rms 0.07532210 0.00666667 F > <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE > <01:27:11> NORMAL TERMINATION > <01:27:12> END> > From owner-chemistry@ccl.net Wed Feb 27 12:38:01 2013 From: "Marcel Swart marcel.swart\a/icrea.cat" To: CCL Subject: CCL: ADF job failure Message-Id: <-48326-130227101334-19381-j8kt1egSn+HN11jh5UgsEw(a)server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_FA9DBA2D-37FC-480A-9B5E-D7CE9AE81E82" Date: Wed, 27 Feb 2013 16:13:23 +0100 Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\)) Sent to CCL by: Marcel Swart [marcel.swart+/-icrea.cat] --Apple-Mail=_FA9DBA2D-37FC-480A-9B5E-D7CE9AE81E82 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Dear Ajita, you have quite a big system (ca. 150 atoms), and hence the default = number of optimizations (30) may simply not be enough. Just take the last geometry from the output = (or use my MSC program to convert the ADF output to a output.angs file, and insert that), put = that in the input and rerun, perhaps with setting the number of geom. iterations larger: Geometry optim Delocalized iterations 100 End Marcel NB. MSC: http://www.marcelswart.eu/msc/index.html On Feb 27, 2013, at 12:46 , Ajita Banthiya ajita.banthiya19.:.gmail.com = wrote: > hi. i am trying to optimize the gemetry using ADF program but i am = facing problem it is not converging plase suggest me some solutions = ..here is my input file and the output results. > INPUT FILE > "$ADFBIN/adf" -n 16 < TITLE influence of donar optimization >=20 > ATOMS =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional i Cat=E0lisi Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart-,-icrea.cat marcel.swart-,-udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_FA9DBA2D-37FC-480A-9B5E-D7CE9AE81E82 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Dear = Ajita,

you have quite a big system (ca. 150 atoms), = and hence the default number of optimizations (30)
may simply = not be enough. Just take the last geometry from the output (or use my = MSC program
to convert the ADF output to a output.angs file, = and insert that), put that in the input and rerun,
perhaps = with setting the number of geom. iterations = larger:

Geometry
   optim = Delocalized
  iterations = 100
End

Marcel

NB.

On = Feb 27, 2013, at 12:46 , Ajita Banthiya ajita.banthiya19.:.gmail.com <owner-chemistry-,-ccl.net> = wrote:

"$ADFBIN/adf" -n 16 = <<eor
TITLE influence of donar = optimization

ATOMS

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. = Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica = Computacional i Cat=E0lisi
Universitat de Girona

Facultat de = Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart-,-icrea.cat
marce= l.swart-,-udg.edu
web
http://www.marcelswart.eu

vCard
addressbook://www.mar= celswart.eu/MSwart.vcf
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

= --Apple-Mail=_FA9DBA2D-37FC-480A-9B5E-D7CE9AE81E82-- From owner-chemistry@ccl.net Wed Feb 27 13:13:00 2013 From: "Tobias Kraemer tobias.kraemer.:.cec.mpg.de" To: CCL Subject: CCL: ADF job failour Message-Id: <-48327-130227104952-30814-4PzlZAuaHsQwQECSAKDaxA]-[server.ccl.net> X-Original-From: Tobias Kraemer Content-Type: multipart/alternative; boundary="Apple-Mail=_E462B12D-4384-45B1-9D33-F281685909A5" Date: Wed, 27 Feb 2013 16:49:41 +0100 MIME-Version: 1.0 (Apple Message framework v1283) Sent to CCL by: Tobias Kraemer [tobias.kraemer###cec.mpg.de] --Apple-Mail=_E462B12D-4384-45B1-9D33-F281685909A5 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Dear Ajita, I have looked at your structure and I get the impression that this a = relatively large ligand with extended side chains (butyl residues and phenyl rings). It is difficult = to tell from your output what is going on, as I believe the calculation simply ran out of steps and = did not converge to a minimum yet. However, there is some indication that the optimization is slowly = converging. Possibly you got trapped=20 in a very shallow part of the potential energy surface and the = optimization is oscillating.=20 One thing to do would certainly be to increase the number of geometry = iterations (Niter in the geometry block, please check the ADF manual, which is also available online. ) and = re-run the calculation from your last geometry. Having said that, it is of course always good to understand first what = is going on, rather than increasing=20 this number without thinking about it, as in this case this game could = go on forever. =20 You might want to play around with the convergence criteria (smaller to = start with) and/or decrease the step size to probe=20 the PES more carefully and ultimately find the minimum energy structure. Alternatively you could modify your structure a bit and trim it down, so = you arrive at a simplified version of your complex, which might be easier to optimize. Inspecting your last = geometry it looks like some atoms start to get a little too close, although I can't spot any severe problem here = at this stage. The whole thing just looks a bit crowded. Maybe you could replace the butyl side chains with = methyl? =20 Another thing to possibly do would be to scan potential conformations of = the complex using a force field, so you get an idea where possible minima are located. You can then use = these pre-optimized structures=20 to fully optimize the geometry with you chosen DFT method. =20 =20 Hope this helps Best Tobias __________________________________________ Dr. Tobias Kr=E4mer Max-Planck-Institute for Chemical Energy Conversion Stiftstrasse 34-36 D-45470 M=FClheim an der Ruhr Germany | phone | +49 (0)208 306 3584 | email | tobias.kraemer:cec.mpg.de __________________________________________ Am 27.02.2013 um 12:46 schrieb Ajita Banthiya = ajita.banthiya19.:.gmail.com: >=20 > Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] > hi. i am trying to optimize the gemetry using ADF program but i am = facing problem it is not converging plase suggest me some solutions = ..here is my input file and the output results. > INPUT FILE > "$ADFBIN/adf" -n 16 < TITLE infulence of donar optimization >=20 > ATOMS > P -2.02415400 1.28827100 -1.17683300 > N -4.75003300 0.25545300 -0.98214400 > C -1.12408800 2.80116100 -0.60543700 > C -1.95765700 3.87988700 -0.85575000 > C -1.57404900 5.33174200 -0.65744500 > H -0.53789800 5.48211200 -0.97313400 > H -1.60465100 5.56780600 0.41410900 > C -2.50613300 6.31510700 -1.37550800 > H -2.36396100 6.25095100 -2.46060700 > H -2.24091800 7.33380400 -1.08426500 > C -3.96054900 6.00924300 -1.02427900 > H -4.09032800 6.03860800 0.06346500 > H -4.63458200 6.76034700 -1.44160200 > C -4.34591200 4.62879000 -1.56691400 > H -4.48340500 4.71002100 -2.65349300 > H -5.31065000 4.30141700 -1.16602600 > C -3.31000300 3.55653700 -1.32794200 > C -3.54271300 2.22157400 -1.49428800 > C -4.75100200 1.45155700 -1.65103600 > C -5.86144900 1.81157200 -2.42946400 > H -5.84771100 2.74652600 -2.97046400 > C -6.94098700 0.95083900 -2.53937000 > H -7.79450000 1.22333600 -3.14862800 > C -6.90373900 -0.28080200 -1.88362000 > H -7.71507300 -0.99181900 -1.96400000 > C -5.79102000 -0.58946200 -1.12262500 > H -5.71658600 -1.53377400 -0.60016800 > C -1.37815700 0.77749200 -2.80992200 > C -1.83301400 -0.42628100 -3.36556900 > H -2.47688900 -1.08203800 -2.79020300 > C -1.45028600 -0.78604000 -4.65409500 > H -1.80445400 -1.71680400 -5.08089900 > C -0.61103400 0.04768600 -5.39161300 > H -0.31597200 -0.23303200 -6.39577700 > C -0.14980000 1.24096000 -4.83775800 > H 0.50297700 1.88963900 -5.40988800 > C -0.52898900 1.61052400 -3.54973700 > H -0.16577200 2.53895200 -3.12719100 > P -1.30439900 -1.57721000 1.18537900 > N -4.19074100 -1.30045600 1.69969900 > C -0.21567200 -2.86438300 0.42295400 > C -0.69705800 -4.09279300 0.80482700 > C -0.07001000 -5.40969600 0.40649200 > H 0.66821700 -5.70185500 1.16434400 > H 0.48533300 -5.27945100 -0.52455100 > C -1.09918000 -6.54166800 0.28788400 > H -1.76639700 -6.35652900 -0.56212800 > H -0.57854700 -7.47934700 0.08046500 > C -1.90986500 -6.65069300 1.57715600 > H -1.23152900 -6.83325700 2.41820000 > H -2.59596800 -7.49978800 1.54031200 > C -2.71703000 -5.36907200 1.82785500 > H -3.12297700 -5.37855800 2.84038200 > H -3.58661200 -5.35702000 1.15638700 > C -1.94833600 -4.08812900 1.58390800 > C -2.40051700 -2.84185900 1.89722800 > C -3.69633200 -2.38745300 2.36237100 > C -4.41084700 -2.93401100 3.43600300 > H -3.99847100 -3.77516600 3.97434600 > C -5.61254700 -2.36819100 3.83008000 > H -6.16246300 -2.78444700 4.66563700 > C -6.08957100 -1.24234100 3.15847800 > H -7.01131300 -0.75593900 3.44845500 > C -5.34620300 -0.73760100 2.10757500 > H -5.66618700 0.14185400 1.56603300 > C -0.36244000 -0.76451200 2.51652100 > C 0.65000800 -1.45376700 3.19878400 > H 0.92972100 -2.45584900 2.89916200 > C 1.29396400 -0.85013400 4.27288700 > H 2.07144100 -1.38725600 4.80316800 > C 0.93783500 0.43858500 4.67052700 > H 1.44069900 0.90309600 5.51047400 > C -0.06224700 1.12811800 3.98982300 > H -0.33642600 2.13097100 4.29404400 > C -0.71225300 0.53116700 2.91307000 > H -1.48419600 1.07239800 2.37937800 > C 1.01867900 -2.61058100 -0.30871100 > C 1.06756400 -1.72416600 -1.39975500 > C 2.21230100 -3.30563900 -0.01799400 > C 2.19307500 -1.57942000 -2.18746800 > H 0.17557400 -1.17856300 -1.67991900 > C 3.34796200 -3.17196400 -0.78903000 > H 2.25618100 -3.95599100 0.84695600 > C 3.36924700 -2.34102100 -1.94377900 > H 2.14439000 -0.90084000 -3.02614900 > H 4.23301800 -3.71697400 -0.49495300 > C 0.21406200 2.77436100 -0.05273700 > C 1.06137100 1.65612200 -0.21324400 > C 0.75346700 3.83377600 0.72054100 > C 2.34141700 1.60175100 0.29529700 > H 0.71690500 0.79592900 -0.77245200 > C 2.02304300 3.79267200 1.24820600 > H 0.15114200 4.69525800 0.95877900 > C 2.89432000 2.68845800 1.03100300 > H 2.91331900 0.70223600 0.12466900 > H 2.34217900 4.62801300 1.85271400 > N 4.45149400 -2.29414800 -2.77704800 > C 4.49593200 -1.37049000 -3.91735200 > C 4.86438300 0.07752500 -3.56104800 > H 3.53635800 -1.39629100 -4.44485600 > H 5.23291600 -1.76484500 -4.61887600 > C 4.87017400 0.99394300 -4.79054600 > H 4.16154500 0.46645800 -2.81570800 > H 5.85297500 0.08795500 -3.08998500 > C 5.25922400 2.43752900 -4.46029400 > H 5.56295600 0.59320000 -5.53938900 > H 3.87780000 0.97922800 -5.25812500 > H 5.25196000 3.06419700 -5.35502200 > H 4.56755300 2.88037400 -3.73670100 > H 6.26444800 2.48749400 -4.03202700 > C 5.56636000 -3.24128100 -2.63245900 > C 6.72027100 -2.77264700 -1.73455800 > H 5.95029000 -3.44029300 -3.63595100 > H 5.17234800 -4.19429100 -2.27021200 > C 7.82385300 -3.83212900 -1.62205600 > H 7.14138200 -1.84618200 -2.14039800 > H 6.33655700 -2.52744400 -0.73760400 > C 8.99998800 -3.38757100 -0.74877800 > H 7.39805100 -4.75797700 -1.21688700 > H 8.18982700 -4.08065500 -2.62495000 > H 9.76384800 -4.16598600 -0.69108800 > H 9.47481800 -2.48796300 -1.15120900 > H 8.67474100 -3.16630300 0.27236800 > N 4.17388200 2.67223000 1.50538900 > C 4.98488000 1.44720100 1.34659700 > C 6.46553900 1.57293100 1.70725000 > H 4.92340900 1.13904500 0.29876000 > H 4.53784100 0.63877800 1.94160500 > C 7.21400300 0.25626300 1.45725800 > H 6.92934900 2.36566500 1.11061500 > H 6.58753700 1.84921100 2.75903700 > C 8.69872100 0.34407000 1.82049300 > H 6.74219600 -0.54480600 2.03902400 > H 7.11045300 -0.02637800 0.40330200 > H 9.20807300 -0.60364000 1.63239900 > H 9.20615100 1.11487700 1.23352100 > H 8.83470700 0.58846000 2.87787100 > C 4.67122600 3.76950400 2.34787800 > C 4.29166300 3.65251300 3.83174600 > H 4.31422600 4.71510900 1.93563200 > H 5.75404100 3.80481700 2.24992900 > C 4.82409200 4.82561400 4.66377200 > H 3.20155600 3.59450400 3.92790700 > H 4.68633900 2.71016600 4.22958700 > C 4.45707000 4.72386300 6.14668800 > H 5.91411000 4.87818700 4.56121500 > H 4.43582300 5.76649500 4.25550700 > H 4.85161300 5.57239400 6.70970300 > H 3.37182500 4.70968100 6.28730100 > H 4.86413600 3.81242700 6.59445000 > Pt -3.00544000 -0.33796400 0.16616600 > END >=20 > CHARGE +2.0 >=20 > BASIS > type TZP > core Medium > createoutput None > END >=20 > XC > GGA Becke Perdew > END >=20 > RELATIVISTIC Scalar ZORA >=20 > SCF > Iterations 300 > End >=20 >=20 > GEOMETRY > optim Delocalized > END >=20 > SAVE TAPE21 TAPE13 >=20 > FULLSCF > NOPRINT LOGFILE >=20 > eor >=20 > OUTPUT REULTS \ >=20 > <01:27:11> current energy = -33.14339879 Hartree > <01:27:11> energy change = 0.00111387 0.00100000 F > <01:27:11> constrained gradient max = 0.00088668 0.00100000 T > <01:27:11> constrained gradient rms = 0.00016711 0.00066667 T > <01:27:11> gradient max = 0.00088668 > <01:27:11> gradient rms = 0.00016711 > <01:27:11> cart. step max = 0.32289033 0.01000000 F > <01:27:11> cart. step rms = 0.07532210 0.00666667 F > <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE > <01:27:11> NORMAL TERMINATION > <01:27:12> END >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_E462B12D-4384-45B1-9D33-F281685909A5 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="iso-8859-1"
__________________________________________

Dr. Tobias Kr=E4mer

Max-Planck-Institute for Chemical Energy = Conversion
Stiftstrasse 34D-45470 M
Germany

| =  phone = |   +49 (0)208 306 3584
|  email |   tobias.kraemer:cec.mpg.de

Sent to CCL by: "Ajita  Banthiya" = [ajita.banthiya19^^^gmail.com]
hi. i am trying to optimize the = gemetry using ADF program but i am facing problem it is not converging = plase suggest me some solutions ..here is my input file and the output = results.
INPUT FILE
"$ADFBIN/adf" -n 16 <<eor
TITLE = infulence of donar optimization

ATOMS
P =             &n= bsp;   -2.02415400    1.28827100 =   -1.17683300
N =             &n= bsp;   -4.75003300    0.25545300 =   -0.98214400
C =             &n= bsp;   -1.12408800    2.80116100 =   -0.60543700
C =             &n= bsp;   -1.95765700    3.87988700 =   -0.85575000
C =             &n= bsp;   -1.57404900    5.33174200 =   -0.65744500
H =             &n= bsp;   -0.53789800    5.48211200 =   -0.97313400
H =             &n= bsp;   -1.60465100    5.56780600 =    0.41410900
C =             &n= bsp;   -2.50613300    6.31510700 =   -1.37550800
H =             &n= bsp;   -2.36396100    6.25095100 =   -2.46060700
H =             &n= bsp;   -2.24091800    7.33380400 =   -1.08426500
C =             &n= bsp;   -3.96054900    6.00924300 =   -1.02427900
H =             &n= bsp;   -4.09032800    6.03860800 =    0.06346500
H =             &n= bsp;   -4.63458200    6.76034700 =   -1.44160200
C =             &n= bsp;   -4.34591200    4.62879000 =   -1.56691400
H =             &n= bsp;   -4.48340500    4.71002100 =   -2.65349300
H =             &n= bsp;   -5.31065000    4.30141700 =   -1.16602600
C =             &n= bsp;   -3.31000300    3.55653700 =   -1.32794200
C =             &n= bsp;   -3.54271300    2.22157400 =   -1.49428800
C =             &n= bsp;   -4.75100200    1.45155700 =   -1.65103600
C =             &n= bsp;   -5.86144900    1.81157200 =   -2.42946400
H =             &n= bsp;   -5.84771100    2.74652600 =   -2.97046400
C =             &n= bsp;   -6.94098700    0.95083900 =   -2.53937000
H =             &n= bsp;   -7.79450000    1.22333600 =   -3.14862800
C =             &n= bsp;   -6.90373900   -0.28080200 =   -1.88362000
H =             &n= bsp;   -7.71507300   -0.99181900 =   -1.96400000
C =             &n= bsp;   -5.79102000   -0.58946200 =   -1.12262500
H =             &n= bsp;   -5.71658600   -1.53377400 =   -0.60016800
C =             &n= bsp;   -1.37815700    0.77749200 =   -2.80992200
C =             &n= bsp;   -1.83301400   -0.42628100 =   -3.36556900
H =             &n= bsp;   -2.47688900   -1.08203800 =   -2.79020300
C =             &n= bsp;   -1.45028600   -0.78604000 =   -4.65409500
H =             &n= bsp;   -1.80445400   -1.71680400 =   -5.08089900
C =             &n= bsp;   -0.61103400    0.04768600 =   -5.39161300
H =             &n= bsp;   -0.31597200   -0.23303200 =   -6.39577700
C =             &n= bsp;   -0.14980000    1.24096000 =   -4.83775800
H =             &n= bsp;    0.50297700    1.88963900 =   -5.40988800
C =             &n= bsp;   -0.52898900    1.61052400 =   -3.54973700
H =             &n= bsp;   -0.16577200    2.53895200 =   -3.12719100
P =             &n= bsp;   -1.30439900   -1.57721000 =    1.18537900
N =             &n= bsp;   -4.19074100   -1.30045600 =    1.69969900
C =             &n= bsp;   -0.21567200   -2.86438300 =    0.42295400
C =             &n= bsp;   -0.69705800   -4.09279300 =    0.80482700
C =             &n= bsp;   -0.07001000   -5.40969600 =    0.40649200
H =             &n= bsp;    0.66821700   -5.70185500 =    1.16434400
H =             &n= bsp;    0.48533300   -5.27945100 =   -0.52455100
C =             &n= bsp;   -1.09918000   -6.54166800 =    0.28788400
H =             &n= bsp;   -1.76639700   -6.35652900 =   -0.56212800
H =             &n= bsp;   -0.57854700   -7.47934700 =    0.08046500
C =             &n= bsp;   -1.90986500   -6.65069300 =    1.57715600
H =             &n= bsp;   -1.23152900   -6.83325700 =    2.41820000
H =             &n= bsp;   -2.59596800   -7.49978800 =    1.54031200
C =             &n= bsp;   -2.71703000   -5.36907200 =    1.82785500
H =             &n= bsp;   -3.12297700   -5.37855800 =    2.84038200
H =             &n= bsp;   -3.58661200   -5.35702000 =    1.15638700
C =             &n= bsp;   -1.94833600   -4.08812900 =    1.58390800
C =             &n= bsp;   -2.40051700   -2.84185900 =    1.89722800
C =             &n= bsp;   -3.69633200   -2.38745300 =    2.36237100
C =             &n= bsp;   -4.41084700   -2.93401100 =    3.43600300
H =             &n= bsp;   -3.99847100   -3.77516600 =    3.97434600
C =             &n= bsp;   -5.61254700   -2.36819100 =    3.83008000
H =             &n= bsp;   -6.16246300   -2.78444700 =    4.66563700
C =             &n= bsp;   -6.08957100   -1.24234100 =    3.15847800
H =             &n= bsp;   -7.01131300   -0.75593900 =    3.44845500
C =             &n= bsp;   -5.34620300   -0.73760100 =    2.10757500
H =             &n= bsp;   -5.66618700    0.14185400 =    1.56603300
C =             &n= bsp;   -0.36244000   -0.76451200 =    2.51652100
C =             &n= bsp;    0.65000800   -1.45376700 =    3.19878400
H =             &n= bsp;    0.92972100   -2.45584900 =    2.89916200
C =             &n= bsp;    1.29396400   -0.85013400 =    4.27288700
H =             &n= bsp;    2.07144100   -1.38725600 =    4.80316800
C =             &n= bsp;    0.93783500    0.43858500 =    4.67052700
H =             &n= bsp;    1.44069900    0.90309600 =    5.51047400
C =             &n= bsp;   -0.06224700    1.12811800 =    3.98982300
H =             &n= bsp;   -0.33642600    2.13097100 =    4.29404400
C =             &n= bsp;   -0.71225300    0.53116700 =    2.91307000
H =             &n= bsp;   -1.48419600    1.07239800 =    2.37937800
C =             &n= bsp;    1.01867900   -2.61058100 =   -0.30871100
C =             &n= bsp;    1.06756400   -1.72416600 =   -1.39975500
C =             &n= bsp;    2.21230100   -3.30563900 =   -0.01799400
C =             &n= bsp;    2.19307500   -1.57942000 =   -2.18746800
H =             &n= bsp;    0.17557400   -1.17856300 =   -1.67991900
C =             &n= bsp;    3.34796200   -3.17196400 =   -0.78903000
H =             &n= bsp;    2.25618100   -3.95599100 =    0.84695600
C =             &n= bsp;    3.36924700   -2.34102100 =   -1.94377900
H =             &n= bsp;    2.14439000   -0.90084000 =   -3.02614900
H =             &n= bsp;    4.23301800   -3.71697400 =   -0.49495300
C =             &n= bsp;    0.21406200    2.77436100 =   -0.05273700
C =             &n= bsp;    1.06137100    1.65612200 =   -0.21324400
C =             &n= bsp;    0.75346700    3.83377600 =    0.72054100
C =             &n= bsp;    2.34141700    1.60175100 =    0.29529700
H =             &n= bsp;    0.71690500    0.79592900 =   -0.77245200
C =             &n= bsp;    2.02304300    3.79267200 =    1.24820600
H =             &n= bsp;    0.15114200    4.69525800 =    0.95877900
C =             &n= bsp;    2.89432000    2.68845800 =    1.03100300
H =             &n= bsp;    2.91331900    0.70223600 =    0.12466900
H =             &n= bsp;    2.34217900    4.62801300 =    1.85271400
N =             &n= bsp;    4.45149400   -2.29414800 =   -2.77704800
C =             &n= bsp;    4.49593200   -1.37049000 =   -3.91735200
C =             &n= bsp;    4.86438300    0.07752500 =   -3.56104800
H =             &n= bsp;    3.53635800   -1.39629100 =   -4.44485600
H =             &n= bsp;    5.23291600   -1.76484500 =   -4.61887600
C =             &n= bsp;    4.87017400    0.99394300 =   -4.79054600
H =             &n= bsp;    4.16154500    0.46645800 =   -2.81570800
H =             &n= bsp;    5.85297500    0.08795500 =   -3.08998500
C =             &n= bsp;    5.25922400    2.43752900 =   -4.46029400
H =             &n= bsp;    5.56295600    0.59320000 =   -5.53938900
H =             &n= bsp;    3.87780000    0.97922800 =   -5.25812500
H =             &n= bsp;    5.25196000    3.06419700 =   -5.35502200
H =             &n= bsp;    4.56755300    2.88037400 =   -3.73670100
H =             &n= bsp;    6.26444800    2.48749400 =   -4.03202700
C =             &n= bsp;    5.56636000   -3.24128100 =   -2.63245900
C =             &n= bsp;    6.72027100   -2.77264700 =   -1.73455800
H =             &n= bsp;    5.95029000   -3.44029300 =   -3.63595100
H =             &n= bsp;    5.17234800   -4.19429100 =   -2.27021200
C =             &n= bsp;    7.82385300   -3.83212900 =   -1.62205600
H =             &n= bsp;    7.14138200   -1.84618200 =   -2.14039800
H =             &n= bsp;    6.33655700   -2.52744400 =   -0.73760400
C =             &n= bsp;    8.99998800   -3.38757100 =   -0.74877800
H =             &n= bsp;    7.39805100   -4.75797700 =   -1.21688700
H =             &n= bsp;    8.18982700   -4.08065500 =   -2.62495000
H =             &n= bsp;    9.76384800   -4.16598600 =   -0.69108800
H =             &n= bsp;    9.47481800   -2.48796300 =   -1.15120900
H =             &n= bsp;    8.67474100   -3.16630300 =    0.27236800
N =             &n= bsp;    4.17388200    2.67223000 =    1.50538900
C =             &n= bsp;    4.98488000    1.44720100 =    1.34659700
C =             &n= bsp;    6.46553900    1.57293100 =    1.70725000
H =             &n= bsp;    4.92340900    1.13904500 =    0.29876000
H =             &n= bsp;    4.53784100    0.63877800 =    1.94160500
C =             &n= bsp;    7.21400300    0.25626300 =    1.45725800
H =             &n= bsp;    6.92934900    2.36566500 =    1.11061500
H =             &n= bsp;    6.58753700    1.84921100 =    2.75903700
C =             &n= bsp;    8.69872100    0.34407000 =    1.82049300
H =             &n= bsp;    6.74219600   -0.54480600 =    2.03902400
H =             &n= bsp;    7.11045300   -0.02637800 =    0.40330200
H =             &n= bsp;    9.20807300   -0.60364000 =    1.63239900
H =             &n= bsp;    9.20615100    1.11487700 =    1.23352100
H =             &n= bsp;    8.83470700    0.58846000 =    2.87787100
C =             &n= bsp;    4.67122600    3.76950400 =    2.34787800
C =             &n= bsp;    4.29166300    3.65251300 =    3.83174600
H =             &n= bsp;    4.31422600    4.71510900 =    1.93563200
H =             &n= bsp;    5.75404100    3.80481700 =    2.24992900
C =             &n= bsp;    4.82409200    4.82561400 =    4.66377200
H =             &n= bsp;    3.20155600    3.59450400 =    3.92790700
H =             &n= bsp;    4.68633900    2.71016600 =    4.22958700
C =             &n= bsp;    4.45707000    4.72386300 =    6.14668800
H =             &n= bsp;    5.91411000    4.87818700 =    4.56121500
H =             &n= bsp;    4.43582300    5.76649500 =    4.25550700
H =             &n= bsp;    4.85161300    5.57239400 =    6.70970300
H =             &n= bsp;    3.37182500    4.70968100 =    6.28730100
H =             &n= bsp;    4.86413600    3.81242700 =    6.59445000
Pt =             &n= bsp;  -3.00544000   -0.33796400 =    0.16616600
END

CHARGE = +2.0

BASIS
type TZP
core Medium
createoutput = None
END

XC
GGA Becke Perdew
END

RELATIVISTIC = Scalar ZORA

SCF
 Iterations = 300
End


GEOMETRY
   optim = Delocalized
END

SAVE  TAPE21 = TAPE13

FULLSCF
NOPRINT LOGFILE

eor

OUTPUT REULTS = \

<Feb27-2013> <01:27:11>  current energy =             &n= bsp;           &nbs= p;    -33.14339879 Hartree
<Feb27-2013> = <01:27:11>  energy change =             &n= bsp;         0.00111387 =     0.00100000 =    F
<Feb27-2013> <01:27:11> =  constrained gradient max =            0.000886= 68     0.00100000 =    T
<Feb27-2013> <01:27:11> =  constrained gradient rms =            0.000167= 11     0.00066667 =    T
<Feb27-2013> <01:27:11> =  gradient max =             &n= bsp;          0.00088668=
<Feb27-2013> <01:27:11>  gradient rms =             &n= bsp;          0.00016711=
<Feb27-2013> <01:27:11>  cart. step max =             &n= bsp;        0.32289033 =     0.01000000 =    F
<Feb27-2013> <01:27:11>  cart. = step rms =             &n= bsp;        0.07532210 =     0.00666667 =    F
<Feb27-2013> <01:27:11>  ERROR: = GEOMETRY DID NOT CONVERGE
<Feb27-2013> <01:27:11> =  NORMAL TERMINATION
<Feb27-2013> <01:27:12> =  END



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<= /div>
= --Apple-Mail=_E462B12D-4384-45B1-9D33-F281685909A5-- From owner-chemistry@ccl.net Wed Feb 27 13:48:00 2013 From: "Tobias Kraemer tobias.kraemer- -cec.mpg.de" To: CCL Subject: CCL: pKa calculation using Gaussian Message-Id: <-48328-130227113354-17738-Eukia90UMSS9johhVk2CcA-,-server.ccl.net> X-Original-From: Tobias Kraemer Content-Type: multipart/alternative; boundary="Apple-Mail=_9E34E516-28F0-4834-A259-C08313E684ED" Date: Wed, 27 Feb 2013 17:33:46 +0100 MIME-Version: 1.0 (Apple Message framework v1283) Sent to CCL by: Tobias Kraemer [tobias.kraemer*o*cec.mpg.de] --Apple-Mail=_9E34E516-28F0-4834-A259-C08313E684ED Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="utf-8" Hi Roby, you have introduced an error already in your second line, by expanding = the DeltaG_solv terms of the AH and A species. If you check the Liptak paper carefully again, you see why. The equation = for calculating the pKa is given by your=20 first equation, which you have correctly formulated. According to the = thermodynamic cycle, what needs to be calculated first is the vacuum Gibbs Free Energy difference (DeltaG_gas) between the the = deprotonated species (A-) and the protonated species (AH), and then, in the second step, add the difference of their Free Enegies = of solvation (DeltaDeltaG_sol). This latter step transfers the gas phase = reaction into the=20 condensed phase, i.e. solution.=20 Note that the Free energy of the proton as well as its solvation energy = are also needed in the equation, but these are known and thus have been collected into the constant terms that occur in the initial equation = (plus terms concerning the standard state as well as the 2.303RT = value)). =20 So I guess you have assumed DeltaG_solv (X) =3D G_gas (x) + DeltaG_s (X)=20= but DeltaG_solv(X) =3D DeltaG_s(X), and hence the G_gas terms do not cancel.=20 One has to perform gas phase optimizations in order to obtain the values = for gas phase Free Energies G_gas of the individual species, and = additionally perform=20 calculations in solution phase (using a polarizable continuum for = example), which will yield the Free Energy of Solvation for the = individual species.=20 Best Tobias=20 __________________________________________ Dr. Tobias Kr=C3=A4mer Max-Planck-Institute for Chemical Energy Conversion Stiftstrasse 34-36 D-45470 M=C3=BClheim an der Ruhr Germany | phone | +49 (0)208 306 3584 | email | tobias.kraemer#cec.mpg.de __________________________________________ Am 27.02.2013 um 04:38 schrieb Roby Kurian Roby_Kurian#,#umit.maine.edu: > Hi all, >=20 > The equation for calculating pKa as detailed by Liptak in the 2001 = paper, (JACS 2001, 123, 7314) is >=20 > pKa =3D { Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH) =E2=80=93 =CE=94Gsolv(AH) = + =CE=94Gsolv(A=E2=80=BE) =E2=80=93 269.0 }/1.3644 >=20 > Now, If the =CE=94Gsolv terms are expanded, this equation comes to, >=20 > pKa =3D { Ggas(A=E2=80=BE) =E2=80=93 Ggas(AH) =E2=80=93 Gsolv(AH) + = Ggas(AH) + Gsolv(A=E2=80=BE) =E2=80=93 Ggas(A=E2=80=BE) =E2=80=93 269.0 = }/1.3644 >=20 > and four of the terms cancel out, giving >=20 > pKa =3D { Gsolv(AH) + Gsolv(A=E2=80=BE) =E2=80=93 269.0 }/1.3644 >=20 > Both Liptak's paper and couple of other references that use this = method, mention gas phase calculations were employed in determination of = pKa. > So my question is, since only two terms (solvated free energy of the = protonated and deprotonated species) come in the final expression and it = doesn't consider the gas phase free energies, is it necessary to do the = gas phase calculations ? or am I missing something here? >=20 > Thanks for any suggestions. >=20 > Roby Kurian > Graduate student > University of Maine >=20 >=20 --Apple-Mail=_9E34E516-28F0-4834-A259-C08313E684ED Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="utf-8" Hi Roby,


you have = introduced an error already in your second line, by expanding the = DeltaG_solv terms of the AH and A species.
If you check the = Liptak paper carefully again, you see why. The equation for calculating = the pKa is given by your 
first equation, which you = have correctly formulated. According to the thermodynamic cycle, = what needs to be calculated first
is the vacuum Gibbs Free = Energy difference (DeltaG_gas) between the the deprotonated species (A-) = and the protonated species (AH),
and then, in the second step, = add the difference of their Free Enegies of solvation (DeltaDeltaG_sol). = This latter step transfers the gas phase reaction into = the 
condensed phase, i.e. = solution. 

Note that the Free energy of = the proton as well as its solvation energy are also needed in the = equation, but these are known and thus have been
collected = into the constant terms that occur in the initial equation (plus terms = concerning the standard state as well as the 2.303RT value)). =  

So I guess you have assumed DeltaG_solv = (X) =3D G_gas (x) + DeltaG_s (X) 

but = DeltaG_solv(X) =3D DeltaG_s(X),

and hence the = G_gas terms do not cancel. 

One has to = perform gas phase optimizations in order to obtain the values for gas = phase Free Energies G_gas of the individual species, and additionally = perform 
calculations in solution phase (using a = polarizable continuum for example), which will yield the Free Energy of = Solvation for the = individual
species. 


Best


Tobias 

=
__________________________________________

Dr. Tobias Kr=C3=A4mer

Max-Planck-Institute for Chemical Energy = Conversion
Stiftstrasse 34D-45470 M
Germany

| =  phone = |   +49 (0)208 306 3584
|  email |   tobias.kraemer#cec.mpg.de
Hi = all,

The equation for = calculating pKa as detailed by Liptak in the 2001 paper, (JACS 2001, = 123, 7314) is

pKa =3D { Ggas(A=E2=80= =BE) =E2=80=93 Ggas(AH) =E2=80=93 = =CE=94Gsolv(AH) + =CE=94Gsolv(A=E2=80=BE) =E2=80=93 = 269.0 }/1.3644

Now, If the =CE=94Gsolv terms are expanded, = this equation comes to,

pKa =3D { Ggas(A=E2=80= =BE) =E2=80=93 Ggas(AH) =E2=80=93 = Gsolv(AH) + Ggas(AH) + Gsolv(A=E2=80=BE) = =E2=80=93 Ggas(A=E2=80=BE)  =E2=80=93 269.0 = }/1.3644

and four of the terms cancel out, = giving

pKa =3D { Gsolv(AH) + Gsolv(A=E2=80=BE= ) =E2=80=93 269.0 }/1.3644

Both Liptak's paper and = couple of other references that use this method, mention gas phase = calculations were employed in determination of pKa.
So = my question is, since only two terms (solvated free energy of the = protonated and deprotonated species) come in the final expression and it = doesn't consider the gas phase free energies, is it necessary to do the = gas phase calculations ? or am I missing something = here?

Thanks for any suggestions.

Graduate student
To: CCL Subject: CCL: pKa calculation using Gaussian Message-Id: <-48329-130227114524-26492-RqaXVAH7qzpJaWbBFc/Wrg(!)server.ccl.net> X-Original-From: John Keith Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Wed, 27 Feb 2013 11:45:15 -0500 MIME-Version: 1.0 Sent to CCL by: John Keith [john.keith_-_gmail.com] Dear Roby, as Prof. Knapp said, there are multiple ways of going about these calculations. Ho and Coote and Klamt have several recent and very nice reviews you ought to be aware of. (1) Ho, J.; Coote, M. L. Theor. Chem. Acc. 2009, 125, 321. (2) Ho, J.; Klamt, A.; Coote, M. L. J. Phys. Chem. A 2010, 114, 1344213444. In the off-hand chance you are thinking of calculating pKas for radicals, you might want to consider looking at this reference as well: (3) Keith, J. A.; Carter, E. A. J. Chem. Theory Comput. 2012, 8, 31873206. Cheers, --john From owner-chemistry@ccl.net Wed Feb 27 14:57:00 2013 From: "Belkhiri, lotfi lotfi.belkhiri++umc.edu.dz" To: CCL Subject: CCL: ADF job failour Message-Id: <-48330-130227132226-17300-2t+iDqin8OgH0ZX0HMBKAQ[*]server.ccl.net> X-Original-From: "Belkhiri, lotfi" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 27 Feb 2013 19:22:18 +0100 MIME-Version: 1.0 Sent to CCL by: "Belkhiri, lotfi" [lotfi.belkhiri[a]umc.edu.dz] Dear Ajita, I can suggest some SCF aid convergence like : FOR SCF NOT CONVERGE, you can add smoothing as in keys block : Geometry Smooth agressive optim Delocalized END For strong dumping systems, i.e, near degenerate ground state) SCF Iterations 300 mix 0.05 lshift 0.02 (and below, just test) End According to your result end, it seems that your geometry didn't converge, it means that you surface potential curve is flat and your geometry is balanced between many minima energy points and, perhaps, his ground state if formed by more than one electronic configurations. ADF or DFT, not allows multi-configurational calculations, and was elaborated for ground state systems. You can view energy potential variation by clicking on ADFinput movies menu and choice energy. You will see the energy variation that reaches many minimal points. Thus, you can do a single point on the last geometry and check your orbital orbital occupations as required by Aufbau principle. Otherwise, Let me know if ts works ! Lotfi 2013/2/27, Ajita Banthiya ajita.banthiya19.:.gmail.com : > > Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] > hi. i am trying to optimize the gemetry using ADF program but i am facing > problem it is not converging plase suggest me some solutions ..here is my > input file and the output results. > INPUT FILE > > <01:27:11> current energy > -33.14339879 Hartree > <01:27:11> energy change 0.00111387 > 0.00100000 F > <01:27:11> constrained gradient max 0.00088668 > 0.00100000 T > <01:27:11> constrained gradient rms 0.00016711 > 0.00066667 T > <01:27:11> gradient max 0.00088668 > <01:27:11> gradient rms 0.00016711 > <01:27:11> cart. step max 0.32289033 > 0.01000000 F > <01:27:11> cart. step rms 0.07532210 > 0.00666667 F > <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE > <01:27:11> NORMAL TERMINATION > <01:27:12> END> > > -- Pr. Lotfi Belkhiri Directeur de Recherches - Groupe de Chimie Thorique et Modlisation Unit de Recherche CHEMS - Universit Mentouri de Constantine jct9_cne2010~!~yahoo.fr Fax : +213 (0)31 68 15 45 Homepage : http://www.umc.edu.dz/vf/Labo/FacScienceExact/site_lacmom/crbst_21.html From owner-chemistry@ccl.net Wed Feb 27 15:32:00 2013 From: "Fedor Goumans goumans,+,scm.com" To: CCL Subject: CCL: ADF job failour Message-Id: <-48331-130227132926-22934-SELILZ9BsOGWAje/AScyqQ(_)server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary=Apple-Mail-1--717017035 Date: Wed, 27 Feb 2013 19:29:15 +0100 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Fedor Goumans [goumans^scm.com] --Apple-Mail-1--717017035 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Ajita, As Pere and Marcel already explained, increasing the number of = optimization cycles will most likely work. You could also try to first pre-optimize with a DZ basis set or mixed = DZ/TZP (Pt) basis set.=20 Tweaking integration accuracy may help convergence as well. It's always a good idea to see what your optimization is doing (is it = converging or oscillating) If you send the full output to our support team at support:_:scm.com, we = can have a look at it as well. Best wishes, Fedor Dr. T. P. M. Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW,=20 Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans:_:scm.com http://www.scm.com On 27 Feb 2013, at 12:46, Ajita Banthiya ajita.banthiya19.:.gmail.com = wrote: >=20 > Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] > hi. i am trying to optimize the gemetry using ADF program but i am = facing problem it is not converging plase suggest me some solutions = ..here is my input file and the output results. > INPUT FILE > "$ADFBIN/adf" -n 16 < TITLE infulence of donar optimization >=20 > ATOMS > P -2.02415400 1.28827100 -1.17683300 > N -4.75003300 0.25545300 -0.98214400 > C -1.12408800 2.80116100 -0.60543700 > C -1.95765700 3.87988700 -0.85575000 > C -1.57404900 5.33174200 -0.65744500 > H -0.53789800 5.48211200 -0.97313400 > H -1.60465100 5.56780600 0.41410900 > C -2.50613300 6.31510700 -1.37550800 > H -2.36396100 6.25095100 -2.46060700 > H -2.24091800 7.33380400 -1.08426500 > C -3.96054900 6.00924300 -1.02427900 > H -4.09032800 6.03860800 0.06346500 > H -4.63458200 6.76034700 -1.44160200 > C -4.34591200 4.62879000 -1.56691400 > H -4.48340500 4.71002100 -2.65349300 > H -5.31065000 4.30141700 -1.16602600 > C -3.31000300 3.55653700 -1.32794200 > C -3.54271300 2.22157400 -1.49428800 > C -4.75100200 1.45155700 -1.65103600 > C -5.86144900 1.81157200 -2.42946400 > H -5.84771100 2.74652600 -2.97046400 > C -6.94098700 0.95083900 -2.53937000 > H -7.79450000 1.22333600 -3.14862800 > C -6.90373900 -0.28080200 -1.88362000 > H -7.71507300 -0.99181900 -1.96400000 > C -5.79102000 -0.58946200 -1.12262500 > H -5.71658600 -1.53377400 -0.60016800 > C -1.37815700 0.77749200 -2.80992200 > C -1.83301400 -0.42628100 -3.36556900 > H -2.47688900 -1.08203800 -2.79020300 > C -1.45028600 -0.78604000 -4.65409500 > H -1.80445400 -1.71680400 -5.08089900 > C -0.61103400 0.04768600 -5.39161300 > H -0.31597200 -0.23303200 -6.39577700 > C -0.14980000 1.24096000 -4.83775800 > H 0.50297700 1.88963900 -5.40988800 > C -0.52898900 1.61052400 -3.54973700 > H -0.16577200 2.53895200 -3.12719100 > P -1.30439900 -1.57721000 1.18537900 > N -4.19074100 -1.30045600 1.69969900 > C -0.21567200 -2.86438300 0.42295400 > C -0.69705800 -4.09279300 0.80482700 > C -0.07001000 -5.40969600 0.40649200 > H 0.66821700 -5.70185500 1.16434400 > H 0.48533300 -5.27945100 -0.52455100 > C -1.09918000 -6.54166800 0.28788400 > H -1.76639700 -6.35652900 -0.56212800 > H -0.57854700 -7.47934700 0.08046500 > C -1.90986500 -6.65069300 1.57715600 > H -1.23152900 -6.83325700 2.41820000 > H -2.59596800 -7.49978800 1.54031200 > C -2.71703000 -5.36907200 1.82785500 > H -3.12297700 -5.37855800 2.84038200 > H -3.58661200 -5.35702000 1.15638700 > C -1.94833600 -4.08812900 1.58390800 > C -2.40051700 -2.84185900 1.89722800 > C -3.69633200 -2.38745300 2.36237100 > C -4.41084700 -2.93401100 3.43600300 > H -3.99847100 -3.77516600 3.97434600 > C -5.61254700 -2.36819100 3.83008000 > H -6.16246300 -2.78444700 4.66563700 > C -6.08957100 -1.24234100 3.15847800 > H -7.01131300 -0.75593900 3.44845500 > C -5.34620300 -0.73760100 2.10757500 > H -5.66618700 0.14185400 1.56603300 > C -0.36244000 -0.76451200 2.51652100 > C 0.65000800 -1.45376700 3.19878400 > H 0.92972100 -2.45584900 2.89916200 > C 1.29396400 -0.85013400 4.27288700 > H 2.07144100 -1.38725600 4.80316800 > C 0.93783500 0.43858500 4.67052700 > H 1.44069900 0.90309600 5.51047400 > C -0.06224700 1.12811800 3.98982300 > H -0.33642600 2.13097100 4.29404400 > C -0.71225300 0.53116700 2.91307000 > H -1.48419600 1.07239800 2.37937800 > C 1.01867900 -2.61058100 -0.30871100 > C 1.06756400 -1.72416600 -1.39975500 > C 2.21230100 -3.30563900 -0.01799400 > C 2.19307500 -1.57942000 -2.18746800 > H 0.17557400 -1.17856300 -1.67991900 > C 3.34796200 -3.17196400 -0.78903000 > H 2.25618100 -3.95599100 0.84695600 > C 3.36924700 -2.34102100 -1.94377900 > H 2.14439000 -0.90084000 -3.02614900 > H 4.23301800 -3.71697400 -0.49495300 > C 0.21406200 2.77436100 -0.05273700 > C 1.06137100 1.65612200 -0.21324400 > C 0.75346700 3.83377600 0.72054100 > C 2.34141700 1.60175100 0.29529700 > H 0.71690500 0.79592900 -0.77245200 > C 2.02304300 3.79267200 1.24820600 > H 0.15114200 4.69525800 0.95877900 > C 2.89432000 2.68845800 1.03100300 > H 2.91331900 0.70223600 0.12466900 > H 2.34217900 4.62801300 1.85271400 > N 4.45149400 -2.29414800 -2.77704800 > C 4.49593200 -1.37049000 -3.91735200 > C 4.86438300 0.07752500 -3.56104800 > H 3.53635800 -1.39629100 -4.44485600 > H 5.23291600 -1.76484500 -4.61887600 > C 4.87017400 0.99394300 -4.79054600 > H 4.16154500 0.46645800 -2.81570800 > H 5.85297500 0.08795500 -3.08998500 > C 5.25922400 2.43752900 -4.46029400 > H 5.56295600 0.59320000 -5.53938900 > H 3.87780000 0.97922800 -5.25812500 > H 5.25196000 3.06419700 -5.35502200 > H 4.56755300 2.88037400 -3.73670100 > H 6.26444800 2.48749400 -4.03202700 > C 5.56636000 -3.24128100 -2.63245900 > C 6.72027100 -2.77264700 -1.73455800 > H 5.95029000 -3.44029300 -3.63595100 > H 5.17234800 -4.19429100 -2.27021200 > C 7.82385300 -3.83212900 -1.62205600 > H 7.14138200 -1.84618200 -2.14039800 > H 6.33655700 -2.52744400 -0.73760400 > C 8.99998800 -3.38757100 -0.74877800 > H 7.39805100 -4.75797700 -1.21688700 > H 8.18982700 -4.08065500 -2.62495000 > H 9.76384800 -4.16598600 -0.69108800 > H 9.47481800 -2.48796300 -1.15120900 > H 8.67474100 -3.16630300 0.27236800 > N 4.17388200 2.67223000 1.50538900 > C 4.98488000 1.44720100 1.34659700 > C 6.46553900 1.57293100 1.70725000 > H 4.92340900 1.13904500 0.29876000 > H 4.53784100 0.63877800 1.94160500 > C 7.21400300 0.25626300 1.45725800 > H 6.92934900 2.36566500 1.11061500 > H 6.58753700 1.84921100 2.75903700 > C 8.69872100 0.34407000 1.82049300 > H 6.74219600 -0.54480600 2.03902400 > H 7.11045300 -0.02637800 0.40330200 > H 9.20807300 -0.60364000 1.63239900 > H 9.20615100 1.11487700 1.23352100 > H 8.83470700 0.58846000 2.87787100 > C 4.67122600 3.76950400 2.34787800 > C 4.29166300 3.65251300 3.83174600 > H 4.31422600 4.71510900 1.93563200 > H 5.75404100 3.80481700 2.24992900 > C 4.82409200 4.82561400 4.66377200 > H 3.20155600 3.59450400 3.92790700 > H 4.68633900 2.71016600 4.22958700 > C 4.45707000 4.72386300 6.14668800 > H 5.91411000 4.87818700 4.56121500 > H 4.43582300 5.76649500 4.25550700 > H 4.85161300 5.57239400 6.70970300 > H 3.37182500 4.70968100 6.28730100 > H 4.86413600 3.81242700 6.59445000 > Pt -3.00544000 -0.33796400 0.16616600 > END >=20 > CHARGE +2.0 >=20 > BASIS > type TZP > core Medium > createoutput None > END >=20 > XC > GGA Becke Perdew > END >=20 > RELATIVISTIC Scalar ZORA >=20 > SCF > Iterations 300 > End >=20 >=20 > GEOMETRY > optim Delocalized > END >=20 > SAVE TAPE21 TAPE13 >=20 > FULLSCF > NOPRINT LOGFILE >=20 > eor >=20 > OUTPUT REULTS \ >=20 > <01:27:11> current energy = -33.14339879 Hartree > <01:27:11> energy change = 0.00111387 0.00100000 F > <01:27:11> constrained gradient max = 0.00088668 0.00100000 T > <01:27:11> constrained gradient rms = 0.00016711 0.00066667 T > <01:27:11> gradient max = 0.00088668 > <01:27:11> gradient rms = 0.00016711 > <01:27:11> cart. step max = 0.32289033 0.01000000 F > <01:27:11> cart. step rms = 0.07532210 0.00666667 F > <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE > <01:27:11> NORMAL TERMINATION > <01:27:12> END >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail-1--717017035 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Dear = Ajita,

As Pere and Marcel already explained, = increasing the number of optimization cycles will most likely = work.
You could also try to first pre-optimize with a DZ basis = set or mixed DZ/TZP (Pt) basis set. 
Tweaking integration = accuracy may help convergence as well.
It's always a good idea = to see what your optimization is doing (is it converging or = oscillating)
If you send the full output to our support team = at support:_:scm.com, we can have a = look at it as well.

Best = wishes,
Fedor

Dr. T. P. M. = Goumans
Business Developer
Scientific = Computing & Modelling NV (SCM) Vrije Universiteit, = FEW, 
Theoretical Chemistry De Boelelaan = 1083
1081 HV Amsterdam, The Netherlands
T = +31 20 598 7625
F +31 20 598 = 7629

On 27 Feb 2013, at 12:46, Ajita Banthiya = ajita.banthiya19.:.gmail.com wrote:


Sent to CCL by: "Ajita  Banthiya" = [ajita.banthiya19^^^gmail.com]
hi. i am trying to optimize the = gemetry using ADF program but i am facing problem it is not converging = plase suggest me some solutions ..here is my input file and the output = results.
INPUT FILE
"$ADFBIN/adf" -n 16 <<eor
TITLE = infulence of donar optimization

ATOMS
P =             &n= bsp;   -2.02415400    1.28827100 =   -1.17683300
N =             &n= bsp;   -4.75003300    0.25545300 =   -0.98214400
C =             &n= bsp;   -1.12408800    2.80116100 =   -0.60543700
C =             &n= bsp;   -1.95765700    3.87988700 =   -0.85575000
C =             &n= bsp;   -1.57404900    5.33174200 =   -0.65744500
H =             &n= bsp;   -0.53789800    5.48211200 =   -0.97313400
H =             &n= bsp;   -1.60465100    5.56780600 =    0.41410900
C =             &n= bsp;   -2.50613300    6.31510700 =   -1.37550800
H =             &n= bsp;   -2.36396100    6.25095100 =   -2.46060700
H =             &n= bsp;   -2.24091800    7.33380400 =   -1.08426500
C =             &n= bsp;   -3.96054900    6.00924300 =   -1.02427900
H =             &n= bsp;   -4.09032800    6.03860800 =    0.06346500
H =             &n= bsp;   -4.63458200    6.76034700 =   -1.44160200
C =             &n= bsp;   -4.34591200    4.62879000 =   -1.56691400
H =             &n= bsp;   -4.48340500    4.71002100 =   -2.65349300
H =             &n= bsp;   -5.31065000    4.30141700 =   -1.16602600
C =             &n= bsp;   -3.31000300    3.55653700 =   -1.32794200
C =             &n= bsp;   -3.54271300    2.22157400 =   -1.49428800
C =             &n= bsp;   -4.75100200    1.45155700 =   -1.65103600
C =             &n= bsp;   -5.86144900    1.81157200 =   -2.42946400
H =             &n= bsp;   -5.84771100    2.74652600 =   -2.97046400
C =             &n= bsp;   -6.94098700    0.95083900 =   -2.53937000
H =             &n= bsp;   -7.79450000    1.22333600 =   -3.14862800
C =             &n= bsp;   -6.90373900   -0.28080200 =   -1.88362000
H =             &n= bsp;   -7.71507300   -0.99181900 =   -1.96400000
C =             &n= bsp;   -5.79102000   -0.58946200 =   -1.12262500
H =             &n= bsp;   -5.71658600   -1.53377400 =   -0.60016800
C =             &n= bsp;   -1.37815700    0.77749200 =   -2.80992200
C =             &n= bsp;   -1.83301400   -0.42628100 =   -3.36556900
H =             &n= bsp;   -2.47688900   -1.08203800 =   -2.79020300
C =             &n= bsp;   -1.45028600   -0.78604000 =   -4.65409500
H =             &n= bsp;   -1.80445400   -1.71680400 =   -5.08089900
C =             &n= bsp;   -0.61103400    0.04768600 =   -5.39161300
H =             &n= bsp;   -0.31597200   -0.23303200 =   -6.39577700
C =             &n= bsp;   -0.14980000    1.24096000 =   -4.83775800
H =             &n= bsp;    0.50297700    1.88963900 =   -5.40988800
C =             &n= bsp;   -0.52898900    1.61052400 =   -3.54973700
H =             &n= bsp;   -0.16577200    2.53895200 =   -3.12719100
P =             &n= bsp;   -1.30439900   -1.57721000 =    1.18537900
N =             &n= bsp;   -4.19074100   -1.30045600 =    1.69969900
C =             &n= bsp;   -0.21567200   -2.86438300 =    0.42295400
C =             &n= bsp;   -0.69705800   -4.09279300 =    0.80482700
C =             &n= bsp;   -0.07001000   -5.40969600 =    0.40649200
H =             &n= bsp;    0.66821700   -5.70185500 =    1.16434400
H =             &n= bsp;    0.48533300   -5.27945100 =   -0.52455100
C =             &n= bsp;   -1.09918000   -6.54166800 =    0.28788400
H =             &n= bsp;   -1.76639700   -6.35652900 =   -0.56212800
H =             &n= bsp;   -0.57854700   -7.47934700 =    0.08046500
C =             &n= bsp;   -1.90986500   -6.65069300 =    1.57715600
H =             &n= bsp;   -1.23152900   -6.83325700 =    2.41820000
H =             &n= bsp;   -2.59596800   -7.49978800 =    1.54031200
C =             &n= bsp;   -2.71703000   -5.36907200 =    1.82785500
H =             &n= bsp;   -3.12297700   -5.37855800 =    2.84038200
H =             &n= bsp;   -3.58661200   -5.35702000 =    1.15638700
C =             &n= bsp;   -1.94833600   -4.08812900 =    1.58390800
C =             &n= bsp;   -2.40051700   -2.84185900 =    1.89722800
C =             &n= bsp;   -3.69633200   -2.38745300 =    2.36237100
C =             &n= bsp;   -4.41084700   -2.93401100 =    3.43600300
H =             &n= bsp;   -3.99847100   -3.77516600 =    3.97434600
C =             &n= bsp;   -5.61254700   -2.36819100 =    3.83008000
H =             &n= bsp;   -6.16246300   -2.78444700 =    4.66563700
C =             &n= bsp;   -6.08957100   -1.24234100 =    3.15847800
H =             &n= bsp;   -7.01131300   -0.75593900 =    3.44845500
C =             &n= bsp;   -5.34620300   -0.73760100 =    2.10757500
H =             &n= bsp;   -5.66618700    0.14185400 =    1.56603300
C =             &n= bsp;   -0.36244000   -0.76451200 =    2.51652100
C =             &n= bsp;    0.65000800   -1.45376700 =    3.19878400
H =             &n= bsp;    0.92972100   -2.45584900 =    2.89916200
C =             &n= bsp;    1.29396400   -0.85013400 =    4.27288700
H =             &n= bsp;    2.07144100   -1.38725600 =    4.80316800
C =             &n= bsp;    0.93783500    0.43858500 =    4.67052700
H =             &n= bsp;    1.44069900    0.90309600 =    5.51047400
C =             &n= bsp;   -0.06224700    1.12811800 =    3.98982300
H =             &n= bsp;   -0.33642600    2.13097100 =    4.29404400
C =             &n= bsp;   -0.71225300    0.53116700 =    2.91307000
H =             &n= bsp;   -1.48419600    1.07239800 =    2.37937800
C =             &n= bsp;    1.01867900   -2.61058100 =   -0.30871100
C =             &n= bsp;    1.06756400   -1.72416600 =   -1.39975500
C =             &n= bsp;    2.21230100   -3.30563900 =   -0.01799400
C =             &n= bsp;    2.19307500   -1.57942000 =   -2.18746800
H =             &n= bsp;    0.17557400   -1.17856300 =   -1.67991900
C =             &n= bsp;    3.34796200   -3.17196400 =   -0.78903000
H =             &n= bsp;    2.25618100   -3.95599100 =    0.84695600
C =             &n= bsp;    3.36924700   -2.34102100 =   -1.94377900
H =             &n= bsp;    2.14439000   -0.90084000 =   -3.02614900
H =             &n= bsp;    4.23301800   -3.71697400 =   -0.49495300
C =             &n= bsp;    0.21406200    2.77436100 =   -0.05273700
C =             &n= bsp;    1.06137100    1.65612200 =   -0.21324400
C =             &n= bsp;    0.75346700    3.83377600 =    0.72054100
C =             &n= bsp;    2.34141700    1.60175100 =    0.29529700
H =             &n= bsp;    0.71690500    0.79592900 =   -0.77245200
C =             &n= bsp;    2.02304300    3.79267200 =    1.24820600
H =             &n= bsp;    0.15114200    4.69525800 =    0.95877900
C =             &n= bsp;    2.89432000    2.68845800 =    1.03100300
H =             &n= bsp;    2.91331900    0.70223600 =    0.12466900
H =             &n= bsp;    2.34217900    4.62801300 =    1.85271400
N =             &n= bsp;    4.45149400   -2.29414800 =   -2.77704800
C =             &n= bsp;    4.49593200   -1.37049000 =   -3.91735200
C =             &n= bsp;    4.86438300    0.07752500 =   -3.56104800
H =             &n= bsp;    3.53635800   -1.39629100 =   -4.44485600
H =             &n= bsp;    5.23291600   -1.76484500 =   -4.61887600
C =             &n= bsp;    4.87017400    0.99394300 =   -4.79054600
H =             &n= bsp;    4.16154500    0.46645800 =   -2.81570800
H =             &n= bsp;    5.85297500    0.08795500 =   -3.08998500
C =             &n= bsp;    5.25922400    2.43752900 =   -4.46029400
H =             &n= bsp;    5.56295600    0.59320000 =   -5.53938900
H =             &n= bsp;    3.87780000    0.97922800 =   -5.25812500
H =             &n= bsp;    5.25196000    3.06419700 =   -5.35502200
H =             &n= bsp;    4.56755300    2.88037400 =   -3.73670100
H =             &n= bsp;    6.26444800    2.48749400 =   -4.03202700
C =             &n= bsp;    5.56636000   -3.24128100 =   -2.63245900
C =             &n= bsp;    6.72027100   -2.77264700 =   -1.73455800
H =             &n= bsp;    5.95029000   -3.44029300 =   -3.63595100
H =             &n= bsp;    5.17234800   -4.19429100 =   -2.27021200
C =             &n= bsp;    7.82385300   -3.83212900 =   -1.62205600
H =             &n= bsp;    7.14138200   -1.84618200 =   -2.14039800
H =             &n= bsp;    6.33655700   -2.52744400 =   -0.73760400
C =             &n= bsp;    8.99998800   -3.38757100 =   -0.74877800
H =             &n= bsp;    7.39805100   -4.75797700 =   -1.21688700
H =             &n= bsp;    8.18982700   -4.08065500 =   -2.62495000
H =             &n= bsp;    9.76384800   -4.16598600 =   -0.69108800
H =             &n= bsp;    9.47481800   -2.48796300 =   -1.15120900
H =             &n= bsp;    8.67474100   -3.16630300 =    0.27236800
N =             &n= bsp;    4.17388200    2.67223000 =    1.50538900
C =             &n= bsp;    4.98488000    1.44720100 =    1.34659700
C =             &n= bsp;    6.46553900    1.57293100 =    1.70725000
H =             &n= bsp;    4.92340900    1.13904500 =    0.29876000
H =             &n= bsp;    4.53784100    0.63877800 =    1.94160500
C =             &n= bsp;    7.21400300    0.25626300 =    1.45725800
H =             &n= bsp;    6.92934900    2.36566500 =    1.11061500
H =             &n= bsp;    6.58753700    1.84921100 =    2.75903700
C =             &n= bsp;    8.69872100    0.34407000 =    1.82049300
H =             &n= bsp;    6.74219600   -0.54480600 =    2.03902400
H =             &n= bsp;    7.11045300   -0.02637800 =    0.40330200
H =             &n= bsp;    9.20807300   -0.60364000 =    1.63239900
H =             &n= bsp;    9.20615100    1.11487700 =    1.23352100
H =             &n= bsp;    8.83470700    0.58846000 =    2.87787100
C =             &n= bsp;    4.67122600    3.76950400 =    2.34787800
C =             &n= bsp;    4.29166300    3.65251300 =    3.83174600
H =             &n= bsp;    4.31422600    4.71510900 =    1.93563200
H =             &n= bsp;    5.75404100    3.80481700 =    2.24992900
C =             &n= bsp;    4.82409200    4.82561400 =    4.66377200
H =             &n= bsp;    3.20155600    3.59450400 =    3.92790700
H =             &n= bsp;    4.68633900    2.71016600 =    4.22958700
C =             &n= bsp;    4.45707000    4.72386300 =    6.14668800
H =             &n= bsp;    5.91411000    4.87818700 =    4.56121500
H =             &n= bsp;    4.43582300    5.76649500 =    4.25550700
H =             &n= bsp;    4.85161300    5.57239400 =    6.70970300
H =             &n= bsp;    3.37182500    4.70968100 =    6.28730100
H =             &n= bsp;    4.86413600    3.81242700 =    6.59445000
Pt =             &n= bsp;  -3.00544000   -0.33796400 =    0.16616600
END

CHARGE = +2.0

BASIS
type TZP
core Medium
createoutput = None
END

XC
GGA Becke Perdew
END

RELATIVISTIC = Scalar ZORA

SCF
 Iterations = 300
End


GEOMETRY
   optim = Delocalized
END

SAVE  TAPE21 = TAPE13

FULLSCF
NOPRINT LOGFILE

eor

OUTPUT REULTS = \

<Feb27-2013> <01:27:11>  current energy =             &n= bsp;           &nbs= p;    -33.14339879 Hartree
<Feb27-2013> = <01:27:11>  energy change =             &n= bsp;         0.00111387 =     0.00100000 =    F
<Feb27-2013> <01:27:11> =  constrained gradient max =            0.000886= 68     0.00100000 =    T
<Feb27-2013> <01:27:11> =  constrained gradient rms =            0.000167= 11     0.00066667 =    T
<Feb27-2013> <01:27:11> =  gradient max =             &n= bsp;          0.00088668=
<Feb27-2013> <01:27:11>  gradient rms =             &n= bsp;          0.00016711=
<Feb27-2013> <01:27:11>  cart. step max =             &n= bsp;        0.32289033 =     0.01000000 =    F
<Feb27-2013> <01:27:11>  cart. = step rms =             &n= bsp;        0.07532210 =     0.00666667 =    F
<Feb27-2013> <01:27:11>  ERROR: = GEOMETRY DID NOT CONVERGE
<Feb27-2013> <01:27:11> =  NORMAL TERMINATION
<Feb27-2013> <01:27:12> =  END



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<= /div>
= --Apple-Mail-1--717017035-- From owner-chemistry@ccl.net Wed Feb 27 16:08:00 2013 From: "Belkhiri, lotfi lotfi.belkhiri%x%umc.edu.dz" To: CCL Subject: CCL: ADF job failour Message-Id: <-48332-130227133105-24465-F+s3LVYvjXLYJJlzftUXhA[#]server.ccl.net> X-Original-From: "Belkhiri, lotfi" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 27 Feb 2013 19:30:58 +0100 MIME-Version: 1.0 Sent to CCL by: "Belkhiri, lotfi" [lotfi.belkhiri,+,umc.edu.dz] Yes, exact, you can also do so, as Pere suggests, increase the number of geometries points to be computed form 30 to 100 and more if necessary. You can also use restart key to use file.t21 as automatic starting point, because, ADF will continue re-optimizing your geometry quickly and easily. But, keep on your mind, our SCF aid convergence, if problem still recurrent for you. Good cheer lotfi 2013/2/27, Pere Miro pere.miro=gmail.com : > > Sent to CCL by: Pere Miro [pere.miro_._gmail.com] > Hi Ajita, > > you should increase the number of geometry optimization cycles (I think the > default is 30). > > GEOMETRY > ITERATIONS 100 > END > > You can also use the last geometry (in your output) and continue the > geometry optimization from it. > > Best > > Pere > > ------- > Pere Mir Ramrez > Postdoctoral Researcher > School of Engineering and Science > Theoretical Physics - Theoretical Materials Science > Jacobs University Bremen gGmbH > > Heine Group > Campus Ring, 1 (Research III Room 116) > 28759 Bremen, Germany > > Phone: +49 421 200 3236 > Fax: +49 421 200-3229 > Web: https://www.jacobs-university.de/ses/theine/ > > El 27/02/2013, a las 12:46, Ajita Banthiya ajita.banthiya19.:.gmail.com > escribi: > >> >> Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] >> hi. i am trying to optimize the gemetry using ADF program but i am facing >> problem it is not converging plase suggest me some solutions ..here is my >> input file and the output results. >> INPUT FILE >> "$ADFBIN/adf" -n 16 <> TITLE infulence of donar optimization >> >> ATOMS >> P -2.02415400 1.28827100 -1.17683300 >> N -4.75003300 0.25545300 -0.98214400 >> C -1.12408800 2.80116100 -0.60543700 >> C -1.95765700 3.87988700 -0.85575000 >> C -1.57404900 5.33174200 -0.65744500 >> H -0.53789800 5.48211200 -0.97313400 >> H -1.60465100 5.56780600 0.41410900 >> C -2.50613300 6.31510700 -1.37550800 >> H -2.36396100 6.25095100 -2.46060700 >> H -2.24091800 7.33380400 -1.08426500 >> C -3.96054900 6.00924300 -1.02427900 >> H -4.09032800 6.03860800 0.06346500 >> H -4.63458200 6.76034700 -1.44160200 >> C -4.34591200 4.62879000 -1.56691400 >> H -4.48340500 4.71002100 -2.65349300 >> H -5.31065000 4.30141700 -1.16602600 >> C -3.31000300 3.55653700 -1.32794200 >> C -3.54271300 2.22157400 -1.49428800 >> C -4.75100200 1.45155700 -1.65103600 >> C -5.86144900 1.81157200 -2.42946400 >> H -5.84771100 2.74652600 -2.97046400 >> C -6.94098700 0.95083900 -2.53937000 >> H -7.79450000 1.22333600 -3.14862800 >> C -6.90373900 -0.28080200 -1.88362000 >> H -7.71507300 -0.99181900 -1.96400000 >> C -5.79102000 -0.58946200 -1.12262500 >> H -5.71658600 -1.53377400 -0.60016800 >> C -1.37815700 0.77749200 -2.80992200 >> C -1.83301400 -0.42628100 -3.36556900 >> H -2.47688900 -1.08203800 -2.79020300 >> C -1.45028600 -0.78604000 -4.65409500 >> H -1.80445400 -1.71680400 -5.08089900 >> C -0.61103400 0.04768600 -5.39161300 >> H -0.31597200 -0.23303200 -6.39577700 >> C -0.14980000 1.24096000 -4.83775800 >> H 0.50297700 1.88963900 -5.40988800 >> C -0.52898900 1.61052400 -3.54973700 >> H -0.16577200 2.53895200 -3.12719100 >> P -1.30439900 -1.57721000 1.18537900 >> N -4.19074100 -1.30045600 1.69969900 >> C -0.21567200 -2.86438300 0.42295400 >> C -0.69705800 -4.09279300 0.80482700 >> C -0.07001000 -5.40969600 0.40649200 >> H 0.66821700 -5.70185500 1.16434400 >> H 0.48533300 -5.27945100 -0.52455100 >> C -1.09918000 -6.54166800 0.28788400 >> H -1.76639700 -6.35652900 -0.56212800 >> H -0.57854700 -7.47934700 0.08046500 >> C -1.90986500 -6.65069300 1.57715600 >> H -1.23152900 -6.83325700 2.41820000 >> H -2.59596800 -7.49978800 1.54031200 >> C -2.71703000 -5.36907200 1.82785500 >> H -3.12297700 -5.37855800 2.84038200 >> H -3.58661200 -5.35702000 1.15638700 >> C -1.94833600 -4.08812900 1.58390800 >> C -2.40051700 -2.84185900 1.89722800 >> C -3.69633200 -2.38745300 2.36237100 >> C -4.41084700 -2.93401100 3.43600300 >> H -3.99847100 -3.77516600 3.97434600 >> C -5.61254700 -2.36819100 3.83008000 >> H -6.16246300 -2.78444700 4.66563700 >> C -6.08957100 -1.24234100 3.15847800 >> H -7.01131300 -0.75593900 3.44845500 >> C -5.34620300 -0.73760100 2.10757500 >> H -5.66618700 0.14185400 1.56603300 >> C -0.36244000 -0.76451200 2.51652100 >> C 0.65000800 -1.45376700 3.19878400 >> H 0.92972100 -2.45584900 2.89916200 >> C 1.29396400 -0.85013400 4.27288700 >> H 2.07144100 -1.38725600 4.80316800 >> C 0.93783500 0.43858500 4.67052700 >> H 1.44069900 0.90309600 5.51047400 >> C -0.06224700 1.12811800 3.98982300 >> H -0.33642600 2.13097100 4.29404400 >> C -0.71225300 0.53116700 2.91307000 >> H -1.48419600 1.07239800 2.37937800 >> C 1.01867900 -2.61058100 -0.30871100 >> C 1.06756400 -1.72416600 -1.39975500 >> C 2.21230100 -3.30563900 -0.01799400 >> C 2.19307500 -1.57942000 -2.18746800 >> H 0.17557400 -1.17856300 -1.67991900 >> C 3.34796200 -3.17196400 -0.78903000 >> H 2.25618100 -3.95599100 0.84695600 >> C 3.36924700 -2.34102100 -1.94377900 >> H 2.14439000 -0.90084000 -3.02614900 >> H 4.23301800 -3.71697400 -0.49495300 >> C 0.21406200 2.77436100 -0.05273700 >> C 1.06137100 1.65612200 -0.21324400 >> C 0.75346700 3.83377600 0.72054100 >> C 2.34141700 1.60175100 0.29529700 >> H 0.71690500 0.79592900 -0.77245200 >> C 2.02304300 3.79267200 1.24820600 >> H 0.15114200 4.69525800 0.95877900 >> C 2.89432000 2.68845800 1.03100300 >> H 2.91331900 0.70223600 0.12466900 >> H 2.34217900 4.62801300 1.85271400 >> N 4.45149400 -2.29414800 -2.77704800 >> C 4.49593200 -1.37049000 -3.91735200 >> C 4.86438300 0.07752500 -3.56104800 >> H 3.53635800 -1.39629100 -4.44485600 >> H 5.23291600 -1.76484500 -4.61887600 >> C 4.87017400 0.99394300 -4.79054600 >> H 4.16154500 0.46645800 -2.81570800 >> H 5.85297500 0.08795500 -3.08998500 >> C 5.25922400 2.43752900 -4.46029400 >> H 5.56295600 0.59320000 -5.53938900 >> H 3.87780000 0.97922800 -5.25812500 >> H 5.25196000 3.06419700 -5.35502200 >> H 4.56755300 2.88037400 -3.73670100 >> H 6.26444800 2.48749400 -4.03202700 >> C 5.56636000 -3.24128100 -2.63245900 >> C 6.72027100 -2.77264700 -1.73455800 >> H 5.95029000 -3.44029300 -3.63595100 >> H 5.17234800 -4.19429100 -2.27021200 >> C 7.82385300 -3.83212900 -1.62205600 >> H 7.14138200 -1.84618200 -2.14039800 >> H 6.33655700 -2.52744400 -0.73760400 >> C 8.99998800 -3.38757100 -0.74877800 >> H 7.39805100 -4.75797700 -1.21688700 >> H 8.18982700 -4.08065500 -2.62495000 >> H 9.76384800 -4.16598600 -0.69108800 >> H 9.47481800 -2.48796300 -1.15120900 >> H 8.67474100 -3.16630300 0.27236800 >> N 4.17388200 2.67223000 1.50538900 >> C 4.98488000 1.44720100 1.34659700 >> C 6.46553900 1.57293100 1.70725000 >> H 4.92340900 1.13904500 0.29876000 >> H 4.53784100 0.63877800 1.94160500 >> C 7.21400300 0.25626300 1.45725800 >> H 6.92934900 2.36566500 1.11061500 >> H 6.58753700 1.84921100 2.75903700 >> C 8.69872100 0.34407000 1.82049300 >> H 6.74219600 -0.54480600 2.03902400 >> H 7.11045300 -0.02637800 0.40330200 >> H 9.20807300 -0.60364000 1.63239900 >> H 9.20615100 1.11487700 1.23352100 >> H 8.83470700 0.58846000 2.87787100 >> C 4.67122600 3.76950400 2.34787800 >> C 4.29166300 3.65251300 3.83174600 >> H 4.31422600 4.71510900 1.93563200 >> H 5.75404100 3.80481700 2.24992900 >> C 4.82409200 4.82561400 4.66377200 >> H 3.20155600 3.59450400 3.92790700 >> H 4.68633900 2.71016600 4.22958700 >> C 4.45707000 4.72386300 6.14668800 >> H 5.91411000 4.87818700 4.56121500 >> H 4.43582300 5.76649500 4.25550700 >> H 4.85161300 5.57239400 6.70970300 >> H 3.37182500 4.70968100 6.28730100 >> H 4.86413600 3.81242700 6.59445000 >> Pt -3.00544000 -0.33796400 0.16616600 >> END >> >> CHARGE +2.0 >> >> BASIS >> type TZP >> core Medium >> createoutput None >> END >> >> XC >> GGA Becke Perdew >> END >> >> RELATIVISTIC Scalar ZORA >> >> SCF >> Iterations 300 >> End >> >> >> GEOMETRY >> optim Delocalized >> END >> >> SAVE TAPE21 TAPE13 >> >> FULLSCF >> NOPRINT LOGFILE >> >> eor >> >> OUTPUT REULTS \ >> >> <01:27:11> current energy >> -33.14339879 Hartree >> <01:27:11> energy change 0.00111387 >> 0.00100000 F >> <01:27:11> constrained gradient max 0.00088668 >> 0.00100000 T >> <01:27:11> constrained gradient rms 0.00016711 >> 0.00066667 T >> <01:27:11> gradient max 0.00088668 >> <01:27:11> gradient rms 0.00016711 >> <01:27:11> cart. step max 0.32289033 >> 0.01000000 F >> <01:27:11> cart. step rms 0.07532210 >> 0.00666667 F >> <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE >> <01:27:11> NORMAL TERMINATION >> <01:27:12> END> > > -- Pr. Lotfi Belkhiri Directeur de Recherches - Groupe de Chimie Thorique et Modlisation Unit de Recherche CHEMS - Universit Mentouri de Constantine jct9_cne2010_._yahoo.fr Fax : +213 (0)31 68 15 45 Homepage : http://www.umc.edu.dz/vf/Labo/FacScienceExact/site_lacmom/crbst_21.html From owner-chemistry@ccl.net Wed Feb 27 16:43:01 2013 From: "Jean-Pierre Djukic jp.djukic]^[orange.fr" To: CCL Subject: CCL: ADF job failour Message-Id: <-48333-130227151918-24851-z0HdzuVLT87FZQucGvgtuw===server.ccl.net> X-Original-From: Jean-Pierre Djukic Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 27 Feb 2013 21:19:28 +0100 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre Djukic [jp.djukic-#-orange.fr] For practical reasons we always default the number of iterations to 1000 and the number of max SCF cycles to 200 just to be sure that, over night, the job will not halt because of a lack of max. number of allowed iterations... Other parameters should also be optimized to ensure that you won't miss a real minimum...-> cf. ADF manual ! ADF can handle pretty large molecules no problem as long as you have enough physical cores to do the job and enough time to lead it to completion: shaky alkyls are always an issue...as you never know whether the minimum you reached is a true absolute one or not... 160 atom molecules with transition metals are not so uncommon in our lab for geom_opt jobs and for freq. calcs too on 15 cores at a time ! by the way, does anyone know when is the disclosure of the 2013 version planned ? Jean-Pierre Le 27/02/2013 16:11, Pere Miro pere.miro=gmail.com a crit : > Sent to CCL by: Pere Miro [pere.miro_._gmail.com] > Hi Ajita, > > you should increase the number of geometry optimization cycles (I think the default is 30). > > GEOMETRY > ITERATIONS 100 > END > > You can also use the last geometry (in your output) and continue the geometry optimization from it. > > Best > > Pere > > ------- > Pere Mir Ramrez > Postdoctoral Researcher > School of Engineering and Science > Theoretical Physics - Theoretical Materials Science > Jacobs University Bremen gGmbH > > Heine Group > Campus Ring, 1 (Research III Room 116) > 28759 Bremen, Germany > > Phone: +49 421 200 3236 > Fax: +49 421 200-3229 > Web: https://www.jacobs-university.de/ses/theine/ > > El 27/02/2013, a las 12:46, Ajita Banthiya ajita.banthiya19.:.gmail.com escribi: > >> Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] >> hi. i am trying to optimize the gemetry using ADF program but i am facing problem it is not converging plase suggest me some solutions ..here is my input file and the output results. >> INPUT FILE >> "$ADFBIN/adf" -n 16 <> TITLE infulence of donar optimization >> >> ATOMS >> P -2.02415400 1.28827100 -1.17683300 >> N -4.75003300 0.25545300 -0.98214400 >> C -1.12408800 2.80116100 -0.60543700 >> C -1.95765700 3.87988700 -0.85575000 >> C -1.57404900 5.33174200 -0.65744500 >> H -0.53789800 5.48211200 -0.97313400 >> H -1.60465100 5.56780600 0.41410900 >> C -2.50613300 6.31510700 -1.37550800 >> H -2.36396100 6.25095100 -2.46060700 >> H -2.24091800 7.33380400 -1.08426500 >> C -3.96054900 6.00924300 -1.02427900 >> H -4.09032800 6.03860800 0.06346500 >> H -4.63458200 6.76034700 -1.44160200 >> C -4.34591200 4.62879000 -1.56691400 >> H -4.48340500 4.71002100 -2.65349300 >> H -5.31065000 4.30141700 -1.16602600 >> C -3.31000300 3.55653700 -1.32794200 >> C -3.54271300 2.22157400 -1.49428800 >> C -4.75100200 1.45155700 -1.65103600 >> C -5.86144900 1.81157200 -2.42946400 >> H -5.84771100 2.74652600 -2.97046400 >> C -6.94098700 0.95083900 -2.53937000 >> H -7.79450000 1.22333600 -3.14862800 >> C -6.90373900 -0.28080200 -1.88362000 >> H -7.71507300 -0.99181900 -1.96400000 >> C -5.79102000 -0.58946200 -1.12262500 >> H -5.71658600 -1.53377400 -0.60016800 >> C -1.37815700 0.77749200 -2.80992200 >> C -1.83301400 -0.42628100 -3.36556900 >> H -2.47688900 -1.08203800 -2.79020300 >> C -1.45028600 -0.78604000 -4.65409500 >> H -1.80445400 -1.71680400 -5.08089900 >> C -0.61103400 0.04768600 -5.39161300 >> H -0.31597200 -0.23303200 -6.39577700 >> C -0.14980000 1.24096000 -4.83775800 >> H 0.50297700 1.88963900 -5.40988800 >> C -0.52898900 1.61052400 -3.54973700 >> H -0.16577200 2.53895200 -3.12719100 >> P -1.30439900 -1.57721000 1.18537900 >> N -4.19074100 -1.30045600 1.69969900 >> C -0.21567200 -2.86438300 0.42295400 >> C -0.69705800 -4.09279300 0.80482700 >> C -0.07001000 -5.40969600 0.40649200 >> H 0.66821700 -5.70185500 1.16434400 >> H 0.48533300 -5.27945100 -0.52455100 >> C -1.09918000 -6.54166800 0.28788400 >> H -1.76639700 -6.35652900 -0.56212800 >> H -0.57854700 -7.47934700 0.08046500 >> C -1.90986500 -6.65069300 1.57715600 >> H -1.23152900 -6.83325700 2.41820000 >> H -2.59596800 -7.49978800 1.54031200 >> C -2.71703000 -5.36907200 1.82785500 >> H -3.12297700 -5.37855800 2.84038200 >> H -3.58661200 -5.35702000 1.15638700 >> C -1.94833600 -4.08812900 1.58390800 >> C -2.40051700 -2.84185900 1.89722800 >> C -3.69633200 -2.38745300 2.36237100 >> C -4.41084700 -2.93401100 3.43600300 >> H -3.99847100 -3.77516600 3.97434600 >> C -5.61254700 -2.36819100 3.83008000 >> H -6.16246300 -2.78444700 4.66563700 >> C -6.08957100 -1.24234100 3.15847800 >> H -7.01131300 -0.75593900 3.44845500 >> C -5.34620300 -0.73760100 2.10757500 >> H -5.66618700 0.14185400 1.56603300 >> C -0.36244000 -0.76451200 2.51652100 >> C 0.65000800 -1.45376700 3.19878400 >> H 0.92972100 -2.45584900 2.89916200 >> C 1.29396400 -0.85013400 4.27288700 >> H 2.07144100 -1.38725600 4.80316800 >> C 0.93783500 0.43858500 4.67052700 >> H 1.44069900 0.90309600 5.51047400 >> C -0.06224700 1.12811800 3.98982300 >> H -0.33642600 2.13097100 4.29404400 >> C -0.71225300 0.53116700 2.91307000 >> H -1.48419600 1.07239800 2.37937800 >> C 1.01867900 -2.61058100 -0.30871100 >> C 1.06756400 -1.72416600 -1.39975500 >> C 2.21230100 -3.30563900 -0.01799400 >> C 2.19307500 -1.57942000 -2.18746800 >> H 0.17557400 -1.17856300 -1.67991900 >> C 3.34796200 -3.17196400 -0.78903000 >> H 2.25618100 -3.95599100 0.84695600 >> C 3.36924700 -2.34102100 -1.94377900 >> H 2.14439000 -0.90084000 -3.02614900 >> H 4.23301800 -3.71697400 -0.49495300 >> C 0.21406200 2.77436100 -0.05273700 >> C 1.06137100 1.65612200 -0.21324400 >> C 0.75346700 3.83377600 0.72054100 >> C 2.34141700 1.60175100 0.29529700 >> H 0.71690500 0.79592900 -0.77245200 >> C 2.02304300 3.79267200 1.24820600 >> H 0.15114200 4.69525800 0.95877900 >> C 2.89432000 2.68845800 1.03100300 >> H 2.91331900 0.70223600 0.12466900 >> H 2.34217900 4.62801300 1.85271400 >> N 4.45149400 -2.29414800 -2.77704800 >> C 4.49593200 -1.37049000 -3.91735200 >> C 4.86438300 0.07752500 -3.56104800 >> H 3.53635800 -1.39629100 -4.44485600 >> H 5.23291600 -1.76484500 -4.61887600 >> C 4.87017400 0.99394300 -4.79054600 >> H 4.16154500 0.46645800 -2.81570800 >> H 5.85297500 0.08795500 -3.08998500 >> C 5.25922400 2.43752900 -4.46029400 >> H 5.56295600 0.59320000 -5.53938900 >> H 3.87780000 0.97922800 -5.25812500 >> H 5.25196000 3.06419700 -5.35502200 >> H 4.56755300 2.88037400 -3.73670100 >> H 6.26444800 2.48749400 -4.03202700 >> C 5.56636000 -3.24128100 -2.63245900 >> C 6.72027100 -2.77264700 -1.73455800 >> H 5.95029000 -3.44029300 -3.63595100 >> H 5.17234800 -4.19429100 -2.27021200 >> C 7.82385300 -3.83212900 -1.62205600 >> H 7.14138200 -1.84618200 -2.14039800 >> H 6.33655700 -2.52744400 -0.73760400 >> C 8.99998800 -3.38757100 -0.74877800 >> H 7.39805100 -4.75797700 -1.21688700 >> H 8.18982700 -4.08065500 -2.62495000 >> H 9.76384800 -4.16598600 -0.69108800 >> H 9.47481800 -2.48796300 -1.15120900 >> H 8.67474100 -3.16630300 0.27236800 >> N 4.17388200 2.67223000 1.50538900 >> C 4.98488000 1.44720100 1.34659700 >> C 6.46553900 1.57293100 1.70725000 >> H 4.92340900 1.13904500 0.29876000 >> H 4.53784100 0.63877800 1.94160500 >> C 7.21400300 0.25626300 1.45725800 >> H 6.92934900 2.36566500 1.11061500 >> H 6.58753700 1.84921100 2.75903700 >> C 8.69872100 0.34407000 1.82049300 >> H 6.74219600 -0.54480600 2.03902400 >> H 7.11045300 -0.02637800 0.40330200 >> H 9.20807300 -0.60364000 1.63239900 >> H 9.20615100 1.11487700 1.23352100 >> H 8.83470700 0.58846000 2.87787100 >> C 4.67122600 3.76950400 2.34787800 >> C 4.29166300 3.65251300 3.83174600 >> H 4.31422600 4.71510900 1.93563200 >> H 5.75404100 3.80481700 2.24992900 >> C 4.82409200 4.82561400 4.66377200 >> H 3.20155600 3.59450400 3.92790700 >> H 4.68633900 2.71016600 4.22958700 >> C 4.45707000 4.72386300 6.14668800 >> H 5.91411000 4.87818700 4.56121500 >> H 4.43582300 5.76649500 4.25550700 >> H 4.85161300 5.57239400 6.70970300 >> H 3.37182500 4.70968100 6.28730100 >> H 4.86413600 3.81242700 6.59445000 >> Pt -3.00544000 -0.33796400 0.16616600 >> END >> >> CHARGE +2.0 >> >> BASIS >> type TZP >> core Medium >> createoutput None >> END >> >> XC >> GGA Becke Perdew >> END >> >> RELATIVISTIC Scalar ZORA >> >> SCF >> Iterations 300 >> End >> >> >> GEOMETRY >> optim Delocalized >> END >> >> SAVE TAPE21 TAPE13 >> >> FULLSCF >> NOPRINT LOGFILE >> >> eor >> >> OUTPUT REULTS \ >> >> <01:27:11> current energy -33.14339879 Hartree >> <01:27:11> energy change 0.00111387 0.00100000 F >> <01:27:11> constrained gradient max 0.00088668 0.00100000 T >> <01:27:11> constrained gradient rms 0.00016711 0.00066667 T >> <01:27:11> gradient max 0.00088668 >> <01:27:11> gradient rms 0.00016711 >> <01:27:11> cart. step max 0.32289033 0.01000000 F >> <01:27:11> cart. step rms 0.07532210 0.00666667 F >> <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE >> <01:27:11> NORMAL TERMINATION >> <01:27:12> END> > > From owner-chemistry@ccl.net Wed Feb 27 17:18:00 2013 From: "JPD djukic]-[unistra.fr" To: CCL Subject: CCL: ADF job failour Message-Id: <-48334-130227152359-28260-P2GK8/LVa9GcEdWp4ISlew::server.ccl.net> X-Original-From: JPD Content-Type: multipart/alternative; boundary="------------080508090606070703010704" Date: Wed, 27 Feb 2013 21:23:59 +0100 MIME-Version: 1.0 Sent to CCL by: JPD [djukic++unistra.fr] This is a multi-part message in MIME format. --------------080508090606070703010704 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit For practical reasons we always default the number of iterations to 1000 and the number of max SCF cycles to 200 just to be sure that, over night, the job will not halt because of a lack of max. number of allowed iterations... Other parameters should also be optimized to ensure that you won't miss a real minimum...-> cf. ADF manual ! ADF can handle pretty large molecules no problem as long as you have enough physical cores to do the job and enough time to lead it to completion: "shaky alkyls" are always an issue...as you never know whether the minimum you reached is a true absolute one or not... 160 atom molecules with transition metals are not so uncommon in our lab for geom_opt jobs and for freq. calcs too on 15 cores at a time ! Freq calc just take ca. 1 month to finish...you better have a good geometry convergence ! by the way, does anyone know when is the disclosure of the 2013 version planned ? Jean-Pierre Le 27/02/2013 16:49, Tobias Kraemer tobias.kraemer.:.cec.mpg.de a crit : > Dear Ajita, > > > I have looked at your structure and I get the impression that this a > relatively large ligand with > extended side chains (butyl residues and phenyl rings). It is > difficult to tell from your output what > is going on, as I believe the calculation simply ran out of steps and > did not converge to a minimum yet. > However, there is some indication that the optimization is slowly > converging. Possibly you got trapped > in a very shallow part of the potential energy surface and the > optimization is oscillating. > > One thing to do would certainly be to increase the number of geometry > iterations (Niter in the geometry block, > please check the ADF manual, which is also available online. ) and > re-run the calculation from your last geometry. > Having said that, it is of course always good to understand first what > is going on, rather than increasing > this number without thinking about it, as in this case this game could > go on forever. > You might want to play around with the convergence criteria (smaller > to start with) and/or decrease the step size to probe > the PES more carefully and ultimately find the minimum energy structure. > > Alternatively you could modify your structure a bit and trim it down, > so you arrive at a simplified version > of your complex, which might be easier to optimize. Inspecting your > last geometry it looks like some atoms start > to get a little too close, although I can't spot any severe problem > here at this stage. The whole thing just looks > a bit crowded. Maybe you could replace the butyl side chains with methyl? > > Another thing to possibly do would be to scan potential conformations > of the complex using a force field, > so you get an idea where possible minima are located. You can then use > these pre-optimized structures > to fully optimize the geometry with you chosen DFT method. > > Hope this helps > > > Best > > Tobias > > > > __________________________________________ > > Dr. Tobias Krmer > > Max-Planck-Institute for Chemical Energy Conversion > Stiftstrasse 34-36 > D-45470 Mlheim an der Ruhr > Germany > > | phone| +49 (0)208 306 3584 > | email| tobias.kraemer|-|cec.mpg.de > > __________________________________________ > > Am 27.02.2013 um 12:46 schrieb Ajita Banthiya > ajita.banthiya19.:.gmail.com: > >> >> Sent to CCL by: "Ajita Banthiya" [ajita.banthiya19^^^gmail.com] >> hi. i am trying to optimize the gemetry using ADF program but i am >> facing problem it is not converging plase suggest me some solutions >> ..here is my input file and the output results. >> INPUT FILE >> "$ADFBIN/adf" -n 16 <> TITLE infulence of donar optimization >> >> ATOMS >> P -2.02415400 1.28827100 -1.17683300 >> N -4.75003300 0.25545300 -0.98214400 >> C -1.12408800 2.80116100 -0.60543700 >> C -1.95765700 3.87988700 -0.85575000 >> C -1.57404900 5.33174200 -0.65744500 >> H -0.53789800 5.48211200 -0.97313400 >> H -1.60465100 5.56780600 0.41410900 >> C -2.50613300 6.31510700 -1.37550800 >> H -2.36396100 6.25095100 -2.46060700 >> H -2.24091800 7.33380400 -1.08426500 >> C -3.96054900 6.00924300 -1.02427900 >> H -4.09032800 6.03860800 0.06346500 >> H -4.63458200 6.76034700 -1.44160200 >> C -4.34591200 4.62879000 -1.56691400 >> H -4.48340500 4.71002100 -2.65349300 >> H -5.31065000 4.30141700 -1.16602600 >> C -3.31000300 3.55653700 -1.32794200 >> C -3.54271300 2.22157400 -1.49428800 >> C -4.75100200 1.45155700 -1.65103600 >> C -5.86144900 1.81157200 -2.42946400 >> H -5.84771100 2.74652600 -2.97046400 >> C -6.94098700 0.95083900 -2.53937000 >> H -7.79450000 1.22333600 -3.14862800 >> C -6.90373900 -0.28080200 -1.88362000 >> H -7.71507300 -0.99181900 -1.96400000 >> C -5.79102000 -0.58946200 -1.12262500 >> H -5.71658600 -1.53377400 -0.60016800 >> C -1.37815700 0.77749200 -2.80992200 >> C -1.83301400 -0.42628100 -3.36556900 >> H -2.47688900 -1.08203800 -2.79020300 >> C -1.45028600 -0.78604000 -4.65409500 >> H -1.80445400 -1.71680400 -5.08089900 >> C -0.61103400 0.04768600 -5.39161300 >> H -0.31597200 -0.23303200 -6.39577700 >> C -0.14980000 1.24096000 -4.83775800 >> H 0.50297700 1.88963900 -5.40988800 >> C -0.52898900 1.61052400 -3.54973700 >> H -0.16577200 2.53895200 -3.12719100 >> P -1.30439900 -1.57721000 1.18537900 >> N -4.19074100 -1.30045600 1.69969900 >> C -0.21567200 -2.86438300 0.42295400 >> C -0.69705800 -4.09279300 0.80482700 >> C -0.07001000 -5.40969600 0.40649200 >> H 0.66821700 -5.70185500 1.16434400 >> H 0.48533300 -5.27945100 -0.52455100 >> C -1.09918000 -6.54166800 0.28788400 >> H -1.76639700 -6.35652900 -0.56212800 >> H -0.57854700 -7.47934700 0.08046500 >> C -1.90986500 -6.65069300 1.57715600 >> H -1.23152900 -6.83325700 2.41820000 >> H -2.59596800 -7.49978800 1.54031200 >> C -2.71703000 -5.36907200 1.82785500 >> H -3.12297700 -5.37855800 2.84038200 >> H -3.58661200 -5.35702000 1.15638700 >> C -1.94833600 -4.08812900 1.58390800 >> C -2.40051700 -2.84185900 1.89722800 >> C -3.69633200 -2.38745300 2.36237100 >> C -4.41084700 -2.93401100 3.43600300 >> H -3.99847100 -3.77516600 3.97434600 >> C -5.61254700 -2.36819100 3.83008000 >> H -6.16246300 -2.78444700 4.66563700 >> C -6.08957100 -1.24234100 3.15847800 >> H -7.01131300 -0.75593900 3.44845500 >> C -5.34620300 -0.73760100 2.10757500 >> H -5.66618700 0.14185400 1.56603300 >> C -0.36244000 -0.76451200 2.51652100 >> C 0.65000800 -1.45376700 3.19878400 >> H 0.92972100 -2.45584900 2.89916200 >> C 1.29396400 -0.85013400 4.27288700 >> H 2.07144100 -1.38725600 4.80316800 >> C 0.93783500 0.43858500 4.67052700 >> H 1.44069900 0.90309600 5.51047400 >> C -0.06224700 1.12811800 3.98982300 >> H -0.33642600 2.13097100 4.29404400 >> C -0.71225300 0.53116700 2.91307000 >> H -1.48419600 1.07239800 2.37937800 >> C 1.01867900 -2.61058100 -0.30871100 >> C 1.06756400 -1.72416600 -1.39975500 >> C 2.21230100 -3.30563900 -0.01799400 >> C 2.19307500 -1.57942000 -2.18746800 >> H 0.17557400 -1.17856300 -1.67991900 >> C 3.34796200 -3.17196400 -0.78903000 >> H 2.25618100 -3.95599100 0.84695600 >> C 3.36924700 -2.34102100 -1.94377900 >> H 2.14439000 -0.90084000 -3.02614900 >> H 4.23301800 -3.71697400 -0.49495300 >> C 0.21406200 2.77436100 -0.05273700 >> C 1.06137100 1.65612200 -0.21324400 >> C 0.75346700 3.83377600 0.72054100 >> C 2.34141700 1.60175100 0.29529700 >> H 0.71690500 0.79592900 -0.77245200 >> C 2.02304300 3.79267200 1.24820600 >> H 0.15114200 4.69525800 0.95877900 >> C 2.89432000 2.68845800 1.03100300 >> H 2.91331900 0.70223600 0.12466900 >> H 2.34217900 4.62801300 1.85271400 >> N 4.45149400 -2.29414800 -2.77704800 >> C 4.49593200 -1.37049000 -3.91735200 >> C 4.86438300 0.07752500 -3.56104800 >> H 3.53635800 -1.39629100 -4.44485600 >> H 5.23291600 -1.76484500 -4.61887600 >> C 4.87017400 0.99394300 -4.79054600 >> H 4.16154500 0.46645800 -2.81570800 >> H 5.85297500 0.08795500 -3.08998500 >> C 5.25922400 2.43752900 -4.46029400 >> H 5.56295600 0.59320000 -5.53938900 >> H 3.87780000 0.97922800 -5.25812500 >> H 5.25196000 3.06419700 -5.35502200 >> H 4.56755300 2.88037400 -3.73670100 >> H 6.26444800 2.48749400 -4.03202700 >> C 5.56636000 -3.24128100 -2.63245900 >> C 6.72027100 -2.77264700 -1.73455800 >> H 5.95029000 -3.44029300 -3.63595100 >> H 5.17234800 -4.19429100 -2.27021200 >> C 7.82385300 -3.83212900 -1.62205600 >> H 7.14138200 -1.84618200 -2.14039800 >> H 6.33655700 -2.52744400 -0.73760400 >> C 8.99998800 -3.38757100 -0.74877800 >> H 7.39805100 -4.75797700 -1.21688700 >> H 8.18982700 -4.08065500 -2.62495000 >> H 9.76384800 -4.16598600 -0.69108800 >> H 9.47481800 -2.48796300 -1.15120900 >> H 8.67474100 -3.16630300 0.27236800 >> N 4.17388200 2.67223000 1.50538900 >> C 4.98488000 1.44720100 1.34659700 >> C 6.46553900 1.57293100 1.70725000 >> H 4.92340900 1.13904500 0.29876000 >> H 4.53784100 0.63877800 1.94160500 >> C 7.21400300 0.25626300 1.45725800 >> H 6.92934900 2.36566500 1.11061500 >> H 6.58753700 1.84921100 2.75903700 >> C 8.69872100 0.34407000 1.82049300 >> H 6.74219600 -0.54480600 2.03902400 >> H 7.11045300 -0.02637800 0.40330200 >> H 9.20807300 -0.60364000 1.63239900 >> H 9.20615100 1.11487700 1.23352100 >> H 8.83470700 0.58846000 2.87787100 >> C 4.67122600 3.76950400 2.34787800 >> C 4.29166300 3.65251300 3.83174600 >> H 4.31422600 4.71510900 1.93563200 >> H 5.75404100 3.80481700 2.24992900 >> C 4.82409200 4.82561400 4.66377200 >> H 3.20155600 3.59450400 3.92790700 >> H 4.68633900 2.71016600 4.22958700 >> C 4.45707000 4.72386300 6.14668800 >> H 5.91411000 4.87818700 4.56121500 >> H 4.43582300 5.76649500 4.25550700 >> H 4.85161300 5.57239400 6.70970300 >> H 3.37182500 4.70968100 6.28730100 >> H 4.86413600 3.81242700 6.59445000 >> Pt -3.00544000 -0.33796400 0.16616600 >> END >> >> CHARGE +2.0 >> >> BASIS >> type TZP >> core Medium >> createoutput None >> END >> >> XC >> GGA Becke Perdew >> END >> >> RELATIVISTIC Scalar ZORA >> >> SCF >> Iterations 300 >> End >> >> >> GEOMETRY >> optim Delocalized >> END >> >> SAVE TAPE21 TAPE13 >> >> FULLSCF >> NOPRINT LOGFILE >> >> eor >> >> OUTPUT REULTS \ >> >> <01:27:11> current energy >> -33.14339879 Hartree >> <01:27:11> energy change >> 0.00111387 0.00100000 F >> <01:27:11> constrained gradient max >> 0.00088668 0.00100000 T >> <01:27:11> constrained gradient rms >> 0.00016711 0.00066667 T >> <01:27:11> gradient max 0.00088668 >> <01:27:11> gradient rms 0.00016711 >> <01:27:11> cart. step max >> 0.32289033 0.01000000 F >> <01:27:11> cart. step rms >> 0.07532210 0.00666667 F >> <01:27:11> ERROR: GEOMETRY DID NOT CONVERGE >> <01:27:11> NORMAL TERMINATION >> <01:27:12> END>> the strange characters on the top line to the |-| sign. You can also>> >> E-mail to subscribers: CHEMISTRY|-|ccl.net >> or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST|-|ccl.net >> or use>> >> If your mail bounces > from CCL with 5.7.1 error, check:>> >> > --------------080508090606070703010704 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

For practical reasons we always default the number of iterations to 1000 and the number of max SCF cycles to 200 just to be sure that,  over night, the job will not halt because of a lack of max. number of allowed iterations...

Other parameters should also be optimized to ensure that you won't miss a real minimum...-> cf. ADF manual !

ADF can handle pretty large molecules no problem as long as you have enough physical cores to do the job and enough time to lead it to completion: "shaky alkyls" are always an issue...as you never know whether the minimum you reached is a true absolute one or not...

160 atom molecules with transition metals are not so uncommon in our lab for geom_opt jobs and for freq. calcs too on 15 cores at a time !
Freq calc just take ca. 1 month to finish...you better have a good geometry convergence !

by the way, does anyone know when is the disclosure of the 2013 version planned ?

Jean-Pierre



Le 27/02/2013 16:49, Tobias Kraemer tobias.kraemer.:.cec.mpg.de a écrit :
Dear Ajita,


I have looked at your structure and I get the impression that this a relatively large ligand with
extended side chains (butyl residues and phenyl rings). It is difficult to tell from your output what
is going on, as I believe the calculation simply ran out of steps and did not converge to a minimum yet.
However, there is some indication that the optimization is slowly converging. Possibly you got trapped 
in a very shallow part of the potential energy surface and the optimization is oscillating. 

One thing to do would certainly be to increase the number of geometry iterations (Niter in the geometry block,
please check the ADF manual, which is also available online. ) and re-run the calculation from your last geometry.
Having said that, it is of course always good to understand first what is going on, rather than increasing 
this number without thinking about it, as in this case this game could go on forever.   
You might want to play around with the convergence criteria (smaller to start with) and/or decrease the step size to probe 
the PES more carefully and ultimately find the minimum energy structure.

Alternatively you could modify your structure a bit and trim it down, so you arrive at a simplified version
of your complex, which might be easier to optimize. Inspecting your last geometry it looks like some atoms start
to get a little too close, although I can't spot any severe problem here at this stage. The whole thing just looks
a bit crowded. Maybe you could replace the butyl side chains with methyl?  

Another thing to possibly do would be to scan potential conformations of the complex using a force field,
so you get an idea where possible minima are located. You can then use these pre-optimized structures 
to fully optimize the geometry with you chosen DFT method.    
 

Hope this helps


Best

Tobias



__________________________________________

Dr. Tobias Krämer
Max-Planck-Institute for Chemical Energy Conversion
Stiftstrasse 34-36
D-45470 Mülheim an der Ruhr
Germany

|  phone |   +49 (0)208 306 3584
__________________________________________

Am 27.02.2013 um 12:46 schrieb Ajita Banthiya ajita.banthiya19.:.gmail.com:


Sent to CCL by: "Ajita  Banthiya" [ajita.banthiya19^^^gmail.com]
hi. i am trying to optimize the gemetry using ADF program but i am facing problem it is not converging plase suggest me some solutions ..here is my input file and the output results.
INPUT FILE
"$ADFBIN/adf" -n 16 <<eor
TITLE infulence of donar optimization

ATOMS
P                 -2.02415400    1.28827100   -1.17683300
N                 -4.75003300    0.25545300   -0.98214400
C                 -1.12408800    2.80116100   -0.60543700
C                 -1.95765700    3.87988700   -0.85575000
C                 -1.57404900    5.33174200   -0.65744500
H                 -0.53789800    5.48211200   -0.97313400
H                 -1.60465100    5.56780600    0.41410900
C                 -2.50613300    6.31510700   -1.37550800
H                 -2.36396100    6.25095100   -2.46060700
H                 -2.24091800    7.33380400   -1.08426500
C                 -3.96054900    6.00924300   -1.02427900
H                 -4.09032800    6.03860800    0.06346500
H                 -4.63458200    6.76034700   -1.44160200
C                 -4.34591200    4.62879000   -1.56691400
H                 -4.48340500    4.71002100   -2.65349300
H                 -5.31065000    4.30141700   -1.16602600
C                 -3.31000300    3.55653700   -1.32794200
C                 -3.54271300    2.22157400   -1.49428800
C                 -4.75100200    1.45155700   -1.65103600
C                 -5.86144900    1.81157200   -2.42946400
H                 -5.84771100    2.74652600   -2.97046400
C                 -6.94098700    0.95083900   -2.53937000
H                 -7.79450000    1.22333600   -3.14862800
C                 -6.90373900   -0.28080200   -1.88362000
H                 -7.71507300   -0.99181900   -1.96400000
C                 -5.79102000   -0.58946200   -1.12262500
H                 -5.71658600   -1.53377400   -0.60016800
C                 -1.37815700    0.77749200   -2.80992200
C                 -1.83301400   -0.42628100   -3.36556900
H                 -2.47688900   -1.08203800   -2.79020300
C                 -1.45028600   -0.78604000   -4.65409500
H                 -1.80445400   -1.71680400   -5.08089900
C                 -0.61103400    0.04768600   -5.39161300
H                 -0.31597200   -0.23303200   -6.39577700
C                 -0.14980000    1.24096000   -4.83775800
H                  0.50297700    1.88963900   -5.40988800
C                 -0.52898900    1.61052400   -3.54973700
H                 -0.16577200    2.53895200   -3.12719100
P                 -1.30439900   -1.57721000    1.18537900
N                 -4.19074100   -1.30045600    1.69969900
C                 -0.21567200   -2.86438300    0.42295400
C                 -0.69705800   -4.09279300    0.80482700
C                 -0.07001000   -5.40969600    0.40649200
H                  0.66821700   -5.70185500    1.16434400
H                  0.48533300   -5.27945100   -0.52455100
C                 -1.09918000   -6.54166800    0.28788400
H                 -1.76639700   -6.35652900   -0.56212800
H                 -0.57854700   -7.47934700    0.08046500
C                 -1.90986500   -6.65069300    1.57715600
H                 -1.23152900   -6.83325700    2.41820000
H                 -2.59596800   -7.49978800    1.54031200
C                 -2.71703000   -5.36907200    1.82785500
H                 -3.12297700   -5.37855800    2.84038200
H                 -3.58661200   -5.35702000    1.15638700
C                 -1.94833600   -4.08812900    1.58390800
C                 -2.40051700   -2.84185900    1.89722800
C                 -3.69633200   -2.38745300    2.36237100
C                 -4.41084700   -2.93401100    3.43600300
H                 -3.99847100   -3.77516600    3.97434600
C                 -5.61254700   -2.36819100    3.83008000
H                 -6.16246300   -2.78444700    4.66563700
C                 -6.08957100   -1.24234100    3.15847800
H                 -7.01131300   -0.75593900    3.44845500
C                 -5.34620300   -0.73760100    2.10757500
H                 -5.66618700    0.14185400    1.56603300
C                 -0.36244000   -0.76451200    2.51652100
C                  0.65000800   -1.45376700    3.19878400
H                  0.92972100   -2.45584900    2.89916200
C                  1.29396400   -0.85013400    4.27288700
H                  2.07144100   -1.38725600    4.80316800
C                  0.93783500    0.43858500    4.67052700
H                  1.44069900    0.90309600    5.51047400
C                 -0.06224700    1.12811800    3.98982300
H                 -0.33642600    2.13097100    4.29404400
C                 -0.71225300    0.53116700    2.91307000
H                 -1.48419600    1.07239800    2.37937800
C                  1.01867900   -2.61058100   -0.30871100
C                  1.06756400   -1.72416600   -1.39975500
C                  2.21230100   -3.30563900   -0.01799400
C                  2.19307500   -1.57942000   -2.18746800
H                  0.17557400   -1.17856300   -1.67991900
C                  3.34796200   -3.17196400   -0.78903000
H                  2.25618100   -3.95599100    0.84695600
C                  3.36924700   -2.34102100   -1.94377900
H                  2.14439000   -0.90084000   -3.02614900
H                  4.23301800   -3.71697400   -0.49495300
C                  0.21406200    2.77436100   -0.05273700
C                  1.06137100    1.65612200   -0.21324400
C                  0.75346700    3.83377600    0.72054100
C                  2.34141700    1.60175100    0.29529700
H                  0.71690500    0.79592900   -0.77245200
C                  2.02304300    3.79267200    1.24820600
H                  0.15114200    4.69525800    0.95877900
C                  2.89432000    2.68845800    1.03100300
H                  2.91331900    0.70223600    0.12466900
H                  2.34217900    4.62801300    1.85271400
N                  4.45149400   -2.29414800   -2.77704800
C                  4.49593200   -1.37049000   -3.91735200
C                  4.86438300    0.07752500   -3.56104800
H                  3.53635800   -1.39629100   -4.44485600
H                  5.23291600   -1.76484500   -4.61887600
C                  4.87017400    0.99394300   -4.79054600
H                  4.16154500    0.46645800   -2.81570800
H                  5.85297500    0.08795500   -3.08998500
C                  5.25922400    2.43752900   -4.46029400
H                  5.56295600    0.59320000   -5.53938900
H                  3.87780000    0.97922800   -5.25812500
H                  5.25196000    3.06419700   -5.35502200
H                  4.56755300    2.88037400   -3.73670100
H                  6.26444800    2.48749400   -4.03202700
C                  5.56636000   -3.24128100   -2.63245900
C                  6.72027100   -2.77264700   -1.73455800
H                  5.95029000   -3.44029300   -3.63595100
H                  5.17234800   -4.19429100   -2.27021200
C                  7.82385300   -3.83212900   -1.62205600
H                  7.14138200   -1.84618200   -2.14039800
H                  6.33655700   -2.52744400   -0.73760400
C                  8.99998800   -3.38757100   -0.74877800
H                  7.39805100   -4.75797700   -1.21688700
H                  8.18982700   -4.08065500   -2.62495000
H                  9.76384800   -4.16598600   -0.69108800
H                  9.47481800   -2.48796300   -1.15120900
H                  8.67474100   -3.16630300    0.27236800
N                  4.17388200    2.67223000    1.50538900
C                  4.98488000    1.44720100    1.34659700
C                  6.46553900    1.57293100    1.70725000
H                  4.92340900    1.13904500    0.29876000
H                  4.53784100    0.63877800    1.94160500
C                  7.21400300    0.25626300    1.45725800
H                  6.92934900    2.36566500    1.11061500
H                  6.58753700    1.84921100    2.75903700
C                  8.69872100    0.34407000    1.82049300
H                  6.74219600   -0.54480600    2.03902400
H                  7.11045300   -0.02637800    0.40330200
H                  9.20807300   -0.60364000    1.63239900
H                  9.20615100    1.11487700    1.23352100
H                  8.83470700    0.58846000    2.87787100
C                  4.67122600    3.76950400    2.34787800
C                  4.29166300    3.65251300    3.83174600
H                  4.31422600    4.71510900    1.93563200
H                  5.75404100    3.80481700    2.24992900
C                  4.82409200    4.82561400    4.66377200
H                  3.20155600    3.59450400    3.92790700
H                  4.68633900    2.71016600    4.22958700
C                  4.45707000    4.72386300    6.14668800
H                  5.91411000    4.87818700    4.56121500
H                  4.43582300    5.76649500    4.25550700
H                  4.85161300    5.57239400    6.70970300
H                  3.37182500    4.70968100    6.28730100
H                  4.86413600    3.81242700    6.59445000
Pt                -3.00544000   -0.33796400    0.16616600
END

CHARGE +2.0

BASIS
type TZP
core Medium
createoutput None
END

XC
GGA Becke Perdew
END

RELATIVISTIC Scalar ZORA

SCF
 Iterations 300
End


GEOMETRY
   optim Delocalized
END

SAVE  TAPE21 TAPE13

FULLSCF
NOPRINT LOGFILE

eor

OUTPUT REULTS \

<Feb27-2013> <01:27:11>  current energy                              -33.14339879 Hartree
<Feb27-2013> <01:27:11>  energy change                       0.00111387     0.00100000    F
<Feb27-2013> <01:27:11>  constrained gradient max            0.00088668     0.00100000    T
<Feb27-2013> <01:27:11>  constrained gradient rms            0.00016711     0.00066667    T
<Feb27-2013> <01:27:11>  gradient max                        0.00088668
<Feb27-2013> <01:27:11>  gradient rms                        0.00016711
<Feb27-2013> <01:27:11>  cart. step max                      0.32289033     0.01000000    F
<Feb27-2013> <01:27:11>  cart. step rms                      0.07532210     0.00666667    F
<Feb27-2013> <01:27:11>  ERROR: GEOMETRY DID NOT CONVERGE
<Feb27-2013> <01:27:11>  NORMAL TERMINATION
<Feb27-2013> <01:27:12>  END


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--------------080508090606070703010704-- From owner-chemistry@ccl.net Wed Feb 27 17:53:00 2013 From: "Amir Babalhavaeji ababalha!^!chem.utoronto.ca" To: CCL Subject: CCL:G: Viewing a Formatted Checkpoint File Message-Id: <-48335-130227162610-20793-dy/YMzUo1WZFWld2orMTWA-x-server.ccl.net> X-Original-From: "Amir Babalhavaeji" Date: Wed, 27 Feb 2013 16:26:02 -0500 Sent to CCL by: "Amir Babalhavaeji" [ababalha_-_chem.utoronto.ca] Hello everyone, I have run an optimization/frequency job using Gaussian 09 on a remote cluster system. In my input file I had included the keyword FormCheck so I could use the formatted checkpoint file on my Personal Computer. Now the job has successfully finished and I have the Test.FChk file. When I try to view this file in Gauss View, however, it returns this error: "CConnectionGFCHKLLParse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 852" I am able to open the file as a text and everything looks okay! I also tried converting the original chk file to fchk by formchk command, or converting the FChk file to a regular checkpoint by means of "unfchk" utility but none of them worked out. I would appreciate your advice, because I need to visualize orbital surfaces. Thank you, ------------------------------------------------------ Amirhossein Babalhavaeji PhD Student Woolley Lab Department of Chemistry University of Toronto 80 St. George Street | Toronto | Ontario M5S 3H6 Canada From owner-chemistry@ccl.net Wed Feb 27 22:48:00 2013 From: "Andrew Yeung andrew.yeung],[chem.tamu.edu" To: CCL Subject: CCL:G: Viewing a Formatted Checkpoint File Message-Id: <-48336-130227182248-30960-4FCZf+o18et87gL/qlDHkQ::server.ccl.net> X-Original-From: Andrew Yeung Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 27 Feb 2013 17:22:34 -0600 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung(_)chem.tamu.edu] Try change "independent" to "independant" in the formatted checkpoint file. There's only one instance. Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 Fax: 979 845 0158 On 2013-02-27 3:26 PM, Amir Babalhavaeji ababalha!^!chem.utoronto.ca wrote: > Sent to CCL by: "Amir Babalhavaeji" [ababalha_-_chem.utoronto.ca] > Hello everyone, > > I have run an optimization/frequency job using Gaussian 09 on a remote cluster system. In my input file I had included the keyword FormCheck so I could use the formatted checkpoint file on my Personal Computer. Now the job has successfully finished and I have the Test.FChk file. When I try to view this file in Gauss View, however, it returns this error: > > "CConnectionGFCHKLLParse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 852" > > I am able to open the file as a text and everything looks okay! I also tried converting the original chk file to fchk by formchk command, or converting the FChk file to a regular checkpoint by means of "unfchk" utility but none of them worked out. > > I would appreciate your advice, because I need to visualize orbital surfaces. > > Thank you, > > ------------------------------------------------------ > Amirhossein Babalhavaeji > > PhD Student > Woolley Lab > Department of Chemistry > University of Toronto > 80 St. George Street | Toronto | Ontario M5S 3H6 > Canada> >