From owner-chemistry@ccl.net Tue Aug 26 07:10:00 2008 From: "Orlin Blajiev blajiev^vub.ac.be" To: CCL Subject: CCL:G: End of a frequency job Message-Id: <-37624-080826065823-5269-aERxtpUKX4xYXe9TyM+ojQ#server.ccl.net> X-Original-From: Orlin Blajiev Date: Tue, 26 Aug 2008 12:19:56 +0200 (CEST) Sent to CCL by: Orlin Blajiev [blajiev*vub.ac.be] Obviously the difference here is between the orthodox and the possible. Seems, however, that if a smaller and larger set come to one and the same optimized geometry then the frequencies calculated with the larger set on the structure from the smaller one would be correct. In this sense there is not stationary point for the method but ones which are closer to the truth and which are not. Anyway, in my system I have 17 heavy atoms in an organic molecule and 12 Ag as a metal "substrate". Additionally, the the system is charged. It needs to go through about hundreds of optimization steps. Doing this with 6-31+G** is rather time consuming. As far as understand the problem, it is not as much about the two different BS but about the goodness of the first one. (There was an article in Chemical Reviews which concluded that 4-31 is already a good set for geometry). If it drives the structural optimization into or near ( I guess that with large systems we have to loose it a little bit) a proper point it is OK. This must be my case as I do not have negative frequencies. Regards, Orlin >Sent to CCL by: Brian Salter-Duke [brian.james.duke[-]gmail.com] >errol lewars elewars+*+trentu.ca wrote: >> >> Sent to CCL by: errol lewars [elewars-#-trentu.ca] >> 2008 August 25 >> >> The general view is that it is simply wrong to use one method/basis for >> the optimization and another for the frequencies: consult some standard >> books on computational chemistry. >> >> E. Lewars >> === > >Yes, it is indeed wrong. If you do a frequency calculation at a geometry >which is not a stationary point for the method and basis set employed >for the frequency calculation, then the calculated frequencies do not >mean anything. You do not have the 6 nominally zero frequencies >corresponding to rotations and vibrations. It is quite likely that you >will not be able to identify those 6 and you may have imaginary >frequencies even if the original optimization was to a local minimum. > >Brian. > >> >> Close, David M. CLOSED^mail.etsu.edu wrote: >> >>> Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu] >>> Yes, that is exactly right. As a check you could try a frequency calc. >>> using the same basis set. Usually 3 out of 4 of the "yes" are ok. For >>> some reason the third "yes" is sometimes a "no". I don't know why. >>> Now a more basic question. If you are taking a course on doing >>> calculations, you are always told you must use the same basis sets in >>> frequency calculations as on the original optimizations. But people >>> seem to be getting away from this are very large calculations. If it >>> takes a week to do an optimization, it might take 3-4 weeks to do a >>> frequency calculation. So people are now using smaller basis sets to do >>> faster frequency calcs. I do not happen to know if this leads to >>> problems. I do know that Berny Schlegel warned about this some time >>> ago, but I do not know the current thinking on this. >>> >>> >>> -----Original Message----- >>> >>> >>>> From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~ ccl.net] >>> Sent: Monday, August 25, 2008 11:29 AM >>> To: Close, David M. >>> Subject: CCL:G: End of a frequency job >>> >>> >>> Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be] >>> David, Alcides, >>> >>> >>> >>> Thanks for the info. I guess G03 reports the geometry as non-converged >>> >>> because I use different BS in Opt and Freq. >>> >>> Best regards, >>> Orlin >>> >>> >>> Alcides Simao alsimao[#]gmail.com wrote: >>> >>> >>>> Orlin: >>>> >>>> This is a routine check from GAUSSIAN, made after *all* frequency >>>> jobs. You can safely discart it. Gaussian will always do that, even if >>>> >>> >>> >>> >>>> you don't flag the 'OPT' option. >>>> >>>> Best, >>>> >>>> Alcideshttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >> http://server.ccl.net/chemistry/announcements/conferences/> > >-- > Brian Salter-Duke (Brian Duke) Brian.James.Duke,+,gmail.com > Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia > http://www.salter-duke.bigpondhosting.com/brian/index.htm >Honorary Researcher Fellow, Monash Institute of Pharmaceutical Sciences> > > > Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://www.vub.ac.be/META/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 From owner-chemistry@ccl.net Tue Aug 26 08:04:01 2008 From: "Pascal Boulet pascal.boulet#univ-provence.fr" To: CCL Subject: CCL:G: End of a frequency job Message-Id: <-37625-080825152140-12045-0Z7+jbSqWtt9gqWMQqMaaA-x-server.ccl.net> X-Original-From: Pascal Boulet Content-Type: multipart/alternative; boundary="------------010105060909070605070607" Date: Mon, 25 Aug 2008 20:48:11 +0200 MIME-Version: 1.0 Sent to CCL by: Pascal Boulet [pascal.boulet],[univ-provence.fr] This is a multi-part message in MIME format. --------------010105060909070605070607 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit hello, It sounds strange to me that some people are using different basis sets for optimization and frequency calculations. In principle, the geometry is no longer at the minimum of the PES when the BS is changed, and in the case of frequency jobs, one can get imaginary frequencies. Pascal Close, David M. CLOSED^mail.etsu.edu wrote: > Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu] > Yes, that is exactly right. As a check you could try a frequency calc. > using the same basis set. Usually 3 out of 4 of the "yes" are ok. For > some reason the third "yes" is sometimes a "no". I don't know why. > Now a more basic question. If you are taking a course on doing > calculations, you are always told you must use the same basis sets in > frequency calculations as on the original optimizations. But people > seem to be getting away from this are very large calculations. If it > takes a week to do an optimization, it might take 3-4 weeks to do a > frequency calculation. So people are now using smaller basis sets to do > faster frequency calcs. I do not happen to know if this leads to > problems. I do know that Berny Schlegel warned about this some time > ago, but I do not know the current thinking on this. > > > -----Original Message----- > >> From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~ ccl.net] >> > Sent: Monday, August 25, 2008 11:29 AM > To: Close, David M. > Subject: CCL:G: End of a frequency job > > > Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be] > David, Alcides, > > > > Thanks for the info. I guess G03 reports the geometry as non-converged > > because I use different BS in Opt and Freq. > > Best regards, > Orlin > > > Alcides Simao alsimao[#]gmail.com wrote: > >> Orlin: >> >> This is a routine check from GAUSSIAN, made after *all* frequency >> jobs. You can safely discart it. Gaussian will always do that, even if >> > > >> you don't flag the 'OPT' option. >> >> Best, >> >> Alcides >> > > > -- Dr. Pascal Boulet, Computational Chemist University of Provence Laboratoire Chimie Provence, UMR6264 Centre Saint-Jerome, case MADIREL F-13397 MARSEILLE Cedex 20, France Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11 courriel: pascal.boulet|,|univ-provence.fr http://www.lc-provence.fr http://allos.up.univ-mrs.fr/boulet --------------010105060909070605070607 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit hello,

It sounds strange to me that some people are using different basis sets for optimization and frequency calculations. In principle, the geometry is no longer at the minimum of the PES when the BS is changed, and in the case of frequency jobs, one can get imaginary frequencies.

Pascal

Close, David M. CLOSED^mail.etsu.edu wrote: 
Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu]
Yes, that is exactly right.  As a check you could try a frequency calc.
using the same basis set.  Usually 3 out of 4 of the "yes" are ok.  For
some reason the third "yes" is sometimes a "no".  I don't know why.
Now a more basic question.  If you are taking a course on doing
calculations, you are always told you must use the same basis sets in
frequency calculations as on the original optimizations.  But people
seem to be getting away from this are very large calculations.  If it
takes a week to do an optimization, it might take 3-4 weeks to do a
frequency calculation.  So people are now using smaller basis sets to do
faster frequency calcs.  I do not happen to know if this leads to
problems.  I do know that Berny Schlegel warned about this some time
ago, but I do not know the current thinking on this.


-----Original Message-----
  
From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~ ccl.net] 
    
Sent: Monday, August 25, 2008 11:29 AM
To: Close, David M.
Subject: CCL:G: End of a frequency job


Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be]
David, Alcides,



Thanks for the info. I guess  G03 reports the geometry as  non-converged

because I use different  BS in Opt and  Freq.

Best regards,
Orlin


Alcides Simao alsimao[#]gmail.com wrote:
  
Orlin:

This is a routine check from GAUSSIAN, made after *all* frequency 
jobs. You can safely discart it. Gaussian will always do that, even if
    

  
you don't flag the 'OPT' option.

Best,

Alcides
    


  

-- 
Dr. Pascal Boulet, Computational Chemist
University of Provence
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, case MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet|,|univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
--------------010105060909070605070607-- From owner-chemistry@ccl.net Tue Aug 26 08:39:00 2008 From: "Mr shabbir shabbir!^!nenu.edu.cn" To: CCL Subject: CCL: 2nd time Chemdraw2002 Message-Id: <-37626-080826083107-16678-eKs0HrPPeKh2L1eJ1ZBKBA : server.ccl.net> X-Original-From: "Mr shabbir" Date: Tue, 26 Aug 2008 08:31:03 -0400 Sent to CCL by: "Mr shabbir" [shabbir * nenu.edu.cn] Hi I am using chemdraw2002.When I trasferred by pasting a figure to chemdraw window that figure changes its color and some bad spots apear on it.I used many ways but no effect.Any body now how to paste figure in chmdraw so that it can not change its orginality. Highly appreciating the answer Mr Shabbir shabbir%a%nenu.edu.cn From owner-chemistry@ccl.net Tue Aug 26 10:59:01 2008 From: "Toomas Tamm tt-ccl2\a/yki.ttu.ee" To: CCL Subject: CCL: End of a frequency job Message-Id: <-37627-080826035848-8772-RwpEagErFwFbICpQH7r4ng#%#server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 26 Aug 2008 10:01:41 +0300 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2=yki.ttu.ee] On Mon, 2008-08-25 at 13:46 -0400, Close, David M. CLOSED^mail.etsu.edu wrote: > Now a more basic question. If you are taking a course on doing > calculations, you are always told you must use the same basis sets in > frequency calculations as on the original optimizations. But people > seem to be getting away from this are very large calculations. If it > takes a week to do an optimization, it might take 3-4 weeks to do a > frequency calculation. So people are now using smaller basis sets to do > faster frequency calcs. On several occasions, we have re-optimized the structure with a smaller basis set, checked that no significant changes in geometry have occurred (usually the gradients at initial optimization step, and the number of additional steps needed, are good diagnostics, too), and then performed a frequency calculation for the re-optimized geometry, using the smaller basis set. We have even used the zero-point energies from such calculations together with electronic energies from the large-basis calculations. I believe this is theoretically correct, just less accurate than calculating the frequencies with the larger basis set. Of course there remains the slight possiblity that the large-basis-set geometry was a transition state while the small-basis-set geometry is a minimum. We have considered the risk small enough given the savings in computation time. Any comments on this procedure? -- Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee Chair of Inorganic Chemistry voice: INT+372-620-2810 Tallinn University of Technology fax: INT+372-620-2828 Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/ From owner-chemistry@ccl.net Tue Aug 26 11:43:00 2008 From: "Jerome Kieffer jerome.Kieffer(!)terre-adelie.org" To: CCL Subject: CCL: how to do a biexponential fitting Message-Id: <-37628-080826110205-18083-DPZiv7JIofsr63Ied2eyNQ]_[server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-15 Date: Tue, 26 Aug 2008 16:04:29 +0200 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer/./terre-adelie.org] On Tue, 19 Aug 2008 10:16:35 -0400 "arix ahmad nriza_-_hotmail.com" wrote: >=20 > Sent to CCL by: "arix ahmad" [nriza!A!hotmail.com] > Hi All, > Could anyone helps me on fitting a correlation functions curves by biexpo= nential? perhaps using grace or other software. And also could anyone expla= in tu me how to integrate the correlation functions curve to get the correl= ation times? try fityk=20 http://sourceforge.net/projects/fityk --=20 J=E9r=F4me KIEFFER : http://www.terre-adelie.org From owner-chemistry@ccl.net Tue Aug 26 12:17:01 2008 From: "Conley, Michael mconley : leadscope.com" To: CCL Subject: CCL: FDA QSAR Toxicity Models Now Available Message-Id: <-37629-080826114712-11298-6osOIYks6qFdJ0ALuMpjXQ-$-server.ccl.net> X-Original-From: "Conley, Michael" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C90792.F983CC6B" Date: Tue, 26 Aug 2008 11:46:58 -0400 MIME-Version: 1.0 Sent to CCL by: "Conley, Michael" [mconley(~)leadscope.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C90792.F983CC6B Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 Q29sdW1idXMsIE9oaW8gQXVndXN0IDI2LCAyMDA4IOKAkyBMZWFkc2NvcGUgYW5ub3VuY2VzIHRo ZSBhdmFpbGFiaWxpdHkgb2YgdGhlIExlYWRzY29wZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMu ICANCg0KIA0KDQpMZWFkc2NvcGUgaXMgbWFraW5nIHRoZSBGREEgUVNBUiBUb3hpY2l0eSBNb2Rl bHMgYXZhaWxhYmxlIHRocm91Z2ggYSBDb29wZXJhdGl2ZSBSZXNlYXJjaCAmIERldmVsb3BtZW50 IEFncmVlbWVudCB3aXRoIHRoZSBVLlMuIEZvb2QgJiBEcnVnIEFkbWluaXN0cmF0aW9uIChGREEp LiBUaGVzZSBtb2RlbHMgYWxsb3cgc2NpZW50aXN0cyB0byBwcmVkaWN0IHRoZSBwb3RlbnRpYWwg dG94aWNpdHkgYW5kIGFkdmVyc2UgaHVtYW4gY2xpbmljYWwgZWZmZWN0cyBvZiBwaGFybWFjZXV0 aWNhbHMsIGNvc21ldGljcywgZm9vZCBpbmdyZWRpZW50cyBhbmQgb3RoZXIgY2hlbWljYWxzLiAg DQoNCiANCg0KVGhlIE1vZGVscyBhcmUgY29uc3RydWN0ZWQgYnkgRkRBIHNjaWVudGlzdHMgYmFz ZWQgb24gYm90aCBwcm9wcmlldGFyeSBhbmQgbm9uLXByb3ByaWV0YXJ5IGRhdGEuIExlYWRzY29w ZSB0ZWNobm9sb2d5IGFsbG93cyBkZWxpdmVyeSBvZiBtb2RlbHMgd2l0aG91dCBkaXNjbG9zaW5n IGFueSB0cmFpbmluZyBzZXRzLg0KDQogDQoNClRoZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMg d2lsbCBiZSBkaXN0cmlidXRlZCB2aWEgYW5udWFsIGxpY2Vuc2VzIGluIFN1aXRlcyBjb250YWlu aW5nIG11bHRpcGxlIG1vZGVscyByZWxhdGl2ZSB0byBzcGVjaWZpYyBiaW9sb2dpY2FsIGVuZHBv aW50cy4gIFRoZSBmb2xsb3dpbmcgU3VpdGVzIGFyZSBub3cgYXZhaWxhYmxlOg0KDQogDQoNClRv eGljaXR5IEVuZHBvaW50cyAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAg ICAgICAgICAgICAgICAgSHVtYW4gQ2xpbmljYWwgRW5kcG9pbnRzDQoNCuKWqiBSb2RlbnQgQ2Fy Y2lub2dlbmljaXR5ICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAg IOKWqiBDYXJkaW9sb2dpY2FsIEFkdmVyc2UgRWZmZWN0cw0KDQrilqogR2VuZXRpYyBUb3hpY2l0 eSAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAg IOKWqiBIZXBhdG9iaWxpYXJ5IEFkdmVyc2UgRWZmZWN0cw0KDQrilqogUmVwcm9kdWN0aXZlIFRv eGljaXR5ICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAgICAg4paq IFVyaW5hcnkgVHJhY3QgQWR2ZXJzZSBFZmZlY3RzDQoNCuKWqiBEZXZlbG9wbWVudGFsIFRveGlj aXR5DQoNCuKWqiBOZXVyb3RveGljaXR5DQoNCuKWqiBNaXNjLiBUb3hpY2l0eSBFbmRwb2ludHMN Cg0KIA0KDQpBIHNjaWVudGlzdCBtYXkgZW50ZXIgYSBzaW5nbGUgY29tcG91bmQgb3IgYSBiYXRj aCBvZiBjb21wb3VuZHMgYW5kIHJlY2VpdmUgcHJlZGljdGlvbnMgYWNyb3NzIG11bHRpcGxlIGVu ZHBvaW50cy4gIFRoZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMgYXJlIGEgc3RhbmQtYWxvbmUg cHJvZHVjdCBub3QgcmVxdWlyaW5nIGFueSBvdGhlciBzb2Z0d2FyZSBvciB0cmFpbmluZy4NCg0K IA0KDQpMb2Z0dXMgTHVjYXMsIExlYWRzY29wZeKAmXMgQ0VPLCBzYWlkLCDigJxUaGUgcmVsZWFz ZSBvZiB0aGVzZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMgY3VsbWluYXRlcyBzZXZlcmFsIHll YXJzIG9mIHdvcmsgd2l0aCB0aGUgRkRBIHRvIGJyaW5nIHRoZWlyIHRveGljaXR5IGRhdGEgdG8g c2NpZW50aXN0cyBpbiBhbiBlYXN5IHRvIHVzZSBzeXN0ZW0uICBTY2llbnRpc3RzIHdpbGwgZ2V0 IHRoZSBzYW1lIHByZWRpY3Rpb24gZnJvbSB0aGVzZSBNb2RlbHMgYXMgYW4gRkRBIFJlZ3VsYXRv cuKAnS4gIA0KDQogDQoNClRoZSBGREEgQ2VudGVyIGZvciBEcnVnIEV2YWx1YXRpb24gYW5kIFJl c2VhcmNoIChDREVSKSBJbmZvcm1hdGljcyBhbmQgQ29tcHV0YXRpb25hbCBTYWZldHkgQW5hbHlz aXMgU3RhZmYgKElDU0FTKSBhbmQgTGVhZHNjb3BlIGFyZSBwbGVhc2VkIHRvIGhvc3QgYSBzeW1w b3NpdW0gb24gdGhlIHVzZSBvZiBMZWFkc2NvcGUgc29mdHdhcmUgd2l0aCBGREEgZGF0YWJhc2Vz IGZvciBRU0FSIGNvbXB1dGF0aW9uYWwgdG94aWNvbG9neSBzYWZldHkgYW5hbHlzaXMgYXQgdGhl IEZEQSwgb3RoZXIgVS5TLiBnb3Zlcm5tZW50IGFnZW5jaWVzIGFuZCBpbnRlcm5hdGlvbmFsIHJl Z3VsYXRvcnkgYm9kaWVzLiAgVGhlIGFsbC1kYXkgbWVldGluZyB3aWxsIGJlIGhlbGQgb24gU2Vw dGVtYmVyIDE3LCAyMDA4IGF0IHRoZSBuZXcgRkRBIFdoaXRlIE9hayBDYW1wdXMgaW4gU2lsdmVy IFNwcmluZywgTWFyeWxhbmQuICBUaGlzIHN5bXBvc2l1bSBpcyBmcmVlIGFuZCBvcGVuIHRvIHRo ZSBwdWJsaWMuICBUbyB2aWV3IHRoZSBhZ2VuZGEgdmlzaXQgd3d3LmxlYWRzY29wZS5jb20vZmRh X3N5bXBvc2l1bS5waHAgPGh0dHA6Ly93d3cubGVhZHNjb3BlLmNvbS9mZGFfc3ltcG9zaXVtLnBo cD4gLiAgUmVnaXN0cmF0aW9uIGlzIHJlcXVpcmVkLiAgUGxlYXNlIFJTVlAgYnkgU2VwdGVtYmVy IDEyLCAyMDA4LCBhdCBpbmZvQGxlYWRzY29wZS5jb20uICANCg0KIA0KDQpUbyB2aWV3IHRoZSBG REEgUVNBUiBNb2RlbCBTdWl0ZXMgdmlzaXQgTGVhZHNjb3Bl4oCZcyB3ZWJzaXRlIGF0IHd3dy5s ZWFkc2NvcGUuY29tL2ZkYV9xc2FyX21vZGVscyA8aHR0cDovL3d3dy5sZWFkc2NvcGUuY29tL2Zk YV9xc2FyX21vZGVscz4gLiAgRm9yIGZ1cnRoZXIgaW5mb3JtYXRpb24gb3IgdG8gcmVxdWVzdCBv bi1saW5lIGRlbW9uc3RyYXRpb24gd2l0aCBhIExlYWRzY29wZSBzY2llbnRpc3QsIGNvbnRhY3Qg dXMgYXQgaW5mb0BsZWFkc2NvcGUuY29tIDxtYWlsdG86aW5mb0BsZWFkc2NvcGUuY29tPiAuIA0K DQogIA0KDQpMb2Z0dXMgTHVjYXMNCg0KTGVhZHNjb3BlLCBJbmMuDQoNCjEzOTMgRHVibGluIFJv YWQNCg0KQ29sdW1idXMsIE9oaW8gNDMyMTUNCg0KUGhvbmU6IDYxNC01OTktMjcwMA0KDQpGYXg6 ICA2MTQtNjc1LTM3MzINCg0KaW5mb0BsZWFkc2NvcGUuY29tIA0KDQogDQoNCg== ------_=_NextPart_001_01C90792.F983CC6B Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: base64 PGh0bWw+DQoNCjxoZWFkPg0KPG1ldGEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29udGVudD0i dGV4dC9odG1sOyBjaGFyc2V0PXV0Zi04Ij4NCjxtZXRhIG5hbWU9R2VuZXJhdG9yIGNvbnRlbnQ9 Ik1pY3Jvc29mdCBXb3JkIDEwIChmaWx0ZXJlZCkiPg0KDQo8c3R5bGU+DQo8IS0tDQogLyogU3R5 bGUgRGVmaW5pdGlvbnMgKi8NCiBwLk1zb05vcm1hbCwgbGkuTXNvTm9ybWFsLCBkaXYuTXNvTm9y bWFsDQoJe21hcmdpbjowaW47DQoJbWFyZ2luLWJvdHRvbTouMDAwMXB0Ow0KCWZvbnQtc2l6ZTox Mi4wcHQ7DQoJZm9udC1mYW1pbHk6IlRpbWVzIE5ldyBSb21hbiI7fQ0KYTpsaW5rLCBzcGFuLk1z b0h5cGVybGluaw0KCXtjb2xvcjpibHVlOw0KCXRleHQtZGVjb3JhdGlvbjp1bmRlcmxpbmU7fQ0K YTp2aXNpdGVkLCBzcGFuLk1zb0h5cGVybGlua0ZvbGxvd2VkDQoJe2NvbG9yOnB1cnBsZTsNCgl0 ZXh0LWRlY29yYXRpb246dW5kZXJsaW5lO30NCnAuTXNvQXV0b1NpZywgbGkuTXNvQXV0b1NpZywg ZGl2Lk1zb0F1dG9TaWcNCgl7bWFyZ2luOjBpbjsNCgltYXJnaW4tYm90dG9tOi4wMDAxcHQ7DQoJ Zm9udC1zaXplOjEyLjBwdDsNCglmb250LWZhbWlseToiVGltZXMgTmV3IFJvbWFuIjt9DQpzcGFu LmVtYWlsc3R5bGUxNw0KCXtmb250LWZhbWlseTpBcmlhbDsNCgljb2xvcjp3aW5kb3d0ZXh0O30N CnNwYW4uRW1haWxTdHlsZTE5DQoJe2ZvbnQtZmFtaWx5OkFyaWFsOw0KCWNvbG9yOm5hdnk7fQ0K QHBhZ2UgU2VjdGlvbjENCgl7c2l6ZTo4LjVpbiAxMS4waW47DQoJbWFyZ2luOjEuMGluIDEuMjVp biAxLjBpbiAxLjI1aW47fQ0KZGl2LlNlY3Rpb24xDQoJe3BhZ2U6U2VjdGlvbjE7fQ0KLS0+DQo8 L3N0eWxlPg0KDQo8L2hlYWQ+DQoNCjxib2R5IGxhbmc9RU4tVVMgbGluaz1ibHVlIHZsaW5rPXB1 cnBsZT4NCg0KPGRpdiBjbGFzcz1TZWN0aW9uMT4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250 IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQog IDEyLjBwdCc+Q29sdW1idXM8L3NwYW4+PC9mb250PiwgT2hpbyBBdWd1c3QgPGZvbnQgY29sb3I9 bmF2eT48c3Bhbg0KIHN0eWxlPSdjb2xvcjpuYXZ5Jz4yNjwvc3Bhbj48L2ZvbnQ+LCAyMDA4IOKA kyA8Yj48c3BhbiBzdHlsZT0nZm9udC13ZWlnaHQ6Ym9sZCc+TGVhZHNjb3BlDQphbm5vdW5jZXMg dGhlIGF2YWlsYWJpbGl0eSBvZiB0aGUgTGVhZHNjb3BlIEZEQSBRU0FSIFRveGljaXR5IE1vZGVs czwvc3Bhbj48L2I+LiZuYnNwOw0KPC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6 ZT0zIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToNCjEyLjBw dCc+Jm5ic3A7PC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9udCBz aXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KMTIu MHB0Jz5MZWFkc2NvcGUgaXMgbWFraW5nIHRoZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMgYXZh aWxhYmxlIHRocm91Z2ggYQ0KQ29vcGVyYXRpdmUgUmVzZWFyY2ggJmFtcDsgRGV2ZWxvcG1lbnQg QWdyZWVtZW50IHdpdGggdGhlIFUuUy4gRm9vZCAmYW1wOyBEcnVnDQpBZG1pbmlzdHJhdGlvbiAo RkRBKS4gVGhlc2UgbW9kZWxzIGFsbG93IHNjaWVudGlzdHMgdG8gcHJlZGljdCB0aGUgcG90ZW50 aWFsDQp0b3hpY2l0eSBhbmQgYWR2ZXJzZSBodW1hbiBjbGluaWNhbCBlZmZlY3RzIG9mIHBoYXJt YWNldXRpY2FscywgY29zbWV0aWNzLCBmb29kDQppbmdyZWRpZW50cyBhbmQgb3RoZXIgY2hlbWlj YWxzLiZuYnNwOyA8L3NwYW4+PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250 IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQox Mi4wcHQnPiZuYnNwOzwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZv bnQgc2l6ZT0zIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToN CjEyLjBwdCc+VGhlIE1vZGVscyBhcmUgY29uc3RydWN0ZWQgYnkgRkRBIHNjaWVudGlzdHMgYmFz ZWQgb24gYm90aCBwcm9wcmlldGFyeQ0KYW5kIG5vbi1wcm9wcmlldGFyeSBkYXRhLiBMZWFkc2Nv cGUgdGVjaG5vbG9neSBhbGxvd3MgZGVsaXZlcnkgb2YgbW9kZWxzDQp3aXRob3V0IGRpc2Nsb3Np bmcgYW55IHRyYWluaW5nIHNldHMuPC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05v cm1hbD48Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9u dC1zaXplOg0KMTIuMHB0Jz4mbmJzcDs8L3NwYW4+PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNv Tm9ybWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdm b250LXNpemU6DQoxMi4wcHQnPlRoZSBGREEgUVNBUiBUb3hpY2l0eSBNb2RlbHMgd2lsbCBiZSBk aXN0cmlidXRlZCB2aWEgYW5udWFsIGxpY2Vuc2VzIGluDQpTdWl0ZXMgY29udGFpbmluZyBtdWx0 aXBsZSBtb2RlbHMgcmVsYXRpdmUgdG8gc3BlY2lmaWMgYmlvbG9naWNhbA0KZW5kcG9pbnRzLiZu YnNwOyBUaGUgZm9sbG93aW5nIFN1aXRlcyBhcmUgbm93IGF2YWlsYWJsZTo8L3NwYW4+PC9mb250 PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcg Um9tYW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQoxMi4wcHQnPiZuYnNwOzwvc3Bhbj48L2Zv bnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PHU+PGZvbnQgc2l6ZT0zIGZhY2U9IlRpbWVz IE5ldyBSb21hbiI+PHNwYW4NCnN0eWxlPSdmb250LXNpemU6MTIuMHB0Jz5Ub3hpY2l0eSBFbmRw b2ludHM8L3NwYW4+PC9mb250PjwvdT4mbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsNCiZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNw OyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNw OyZuYnNwOw0KPHU+SHVtYW4gQ2xpbmljYWwgRW5kcG9pbnRzPC91PjwvcD4NCg0KPHAgY2xhc3M9 TXNvTm9ybWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxl PSdmb250LXNpemU6DQoxMi4wcHQnPuKWqiBSb2RlbnQNCkNhcmNpbm9nZW5pY2l0eSZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNw OyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNw OyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOyZuYnNwOw0K4paqIENhcmRpb2xvZ2ljYWwgQWR2 ZXJzZSBFZmZlY3RzPC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9u dCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0K MTIuMHB0Jz7ilqogR2VuZXRpYw0KVG94aWNpdHkmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsNCuKWqiBIZXBhdG9iaWxpYXJ5IEFkdmVyc2UgRWZmZWN0 czwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZh Y2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToNCjEyLjBwdCc+4paq IFJlcHJvZHVjdGl2ZQ0KVG94aWNpdHkmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsm bmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsNCuKWqiBVcmluYXJ5IFRyYWN0IEFkdmVyc2UgRWZmZWN0czwv c3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZhY2U9 IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToNCjEyLjBwdCc+4paqIERl dmVsb3BtZW50YWwgVG94aWNpdHk8L3NwYW4+PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9y bWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdmb250 LXNpemU6DQoxMi4wcHQnPuKWqiBOZXVyb3RveGljaXR5PC9zcGFuPjwvZm9udD48L3A+DQoNCjxw IGNsYXNzPU1zb05vcm1hbD48Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3Bh biBzdHlsZT0nZm9udC1zaXplOg0KMTIuMHB0Jz7ilqogTWlzYy4gVG94aWNpdHkgRW5kcG9pbnRz PC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9udCBzaXplPTMgZmFj ZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KMTIuMHB0Jz4mbmJz cDs8L3NwYW4+PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250IHNpemU9MyBm YWNlPSJUaW1lcyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQoxMi4wcHQnPkEg c2NpZW50aXN0IG1heSBlbnRlciBhIHNpbmdsZSBjb21wb3VuZCBvciBhIGJhdGNoIG9mIGNvbXBv dW5kcyBhbmQNCnJlY2VpdmUgcHJlZGljdGlvbnMgYWNyb3NzIG11bHRpcGxlIGVuZHBvaW50cy4m bmJzcDsgVGhlIEZEQSBRU0FSIFRveGljaXR5DQpNb2RlbHMgYXJlIGEgc3RhbmQtYWxvbmUgcHJv ZHVjdCBub3QgcmVxdWlyaW5nIGFueSBvdGhlciBzb2Z0d2FyZSBvciB0cmFpbmluZy48L3NwYW4+ PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1l cyBOZXcgUm9tYW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQoxMi4wcHQnPiZuYnNwOzwvc3Bh bj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZhY2U9IlRp bWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToNCjEyLjBwdCc+TG9mdHVzIEx1 Y2FzLCBMZWFkc2NvcGXigJlzIENFTywgc2FpZCwg4oCcVGhlIHJlbGVhc2Ugb2YgdGhlc2UgRkRB IFFTQVINClRveGljaXR5IE1vZGVscyBjdWxtaW5hdGVzIHNldmVyYWwgeWVhcnMgb2Ygd29yayB3 aXRoIHRoZSBGREEgdG8gYnJpbmcgdGhlaXINCnRveGljaXR5IGRhdGEgdG8gc2NpZW50aXN0cyBp biBhbiBlYXN5IHRvIHVzZSBzeXN0ZW0uJm5ic3A7IFNjaWVudGlzdHMgd2lsbCBnZXQNCnRoZSBz YW1lIHByZWRpY3Rpb24gZnJvbSB0aGVzZSBNb2RlbHMgYXMgYW4gRkRBIFJlZ3VsYXRvcuKAnS4m bmJzcDsgPC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9udCBzaXpl PTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KMTIuMHB0 Jz4mbmJzcDs8L3NwYW4+PC9mb250PjwvcD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsIHN0eWxlPSdt YXJnaW4tcmlnaHQ6LTkuMHB0Jz48Zm9udCBzaXplPTMNCmZhY2U9IlRpbWVzIE5ldyBSb21hbiI+ PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToxMi4wcHQnPlRoZSA8L3NwYW4+PC9mb250PkZEQSBDZW50 ZXINCmZvciBEcnVnIEV2YWx1YXRpb24gYW5kIFJlc2VhcmNoIChDREVSKSBJbmZvcm1hdGljcyBh bmQgQ29tcHV0YXRpb25hbCBTYWZldHkNCkFuYWx5c2lzIFN0YWZmIChJQ1NBUykgYW5kIExlYWRz Y29wZSBhcmUgcGxlYXNlZCB0byBob3N0IGEgc3ltcG9zaXVtIG9uIHRoZSB1c2UNCm9mIExlYWRz Y29wZSBzb2Z0d2FyZSB3aXRoIEZEQSBkYXRhYmFzZXMgZm9yIFFTQVIgY29tcHV0YXRpb25hbCB0 b3hpY29sb2d5DQpzYWZldHkgYW5hbHlzaXMgYXQgdGhlIEZEQSwgb3RoZXIgVS5TLiBnb3Zlcm5t ZW50IGFnZW5jaWVzIGFuZCBpbnRlcm5hdGlvbmFsDQpyZWd1bGF0b3J5IGJvZGllcy4mbmJzcDsg VGhlIGFsbC1kYXkgbWVldGluZyB3aWxsIGJlIGhlbGQgb24gU2VwdGVtYmVyIDE3LCAyMDA4IGF0 IHRoZSBuZXcgRkRBIFdoaXRlIE9hayBDYW1wdXMgaW4gU2lsdmVyIFNwcmluZywgTWFyeWxhbmQu Jm5ic3A7IFRoaXMgc3ltcG9zaXVtDQppcyBmcmVlIGFuZCBvcGVuIHRvIHRoZSBwdWJsaWMuJm5i c3A7IFRvIHZpZXcgdGhlIGFnZW5kYSB2aXNpdCA8Zm9udA0KY29sb3I9Ymx1ZT48c3BhbiBzdHls ZT0nY29sb3I6Ymx1ZSc+PGENCmhyZWY9Imh0dHA6Ly93d3cubGVhZHNjb3BlLmNvbS9mZGFfc3lt cG9zaXVtLnBocCI+PHNwYW4gc3R5bGU9J3RleHQtZGVjb3JhdGlvbjoNCm5vbmUnPnd3dy5sZWFk c2NvcGUuY29tL2ZkYV9zeW1wb3NpdW0ucGhwPC9zcGFuPjwvYT48L3NwYW4+PC9mb250Pi4mbmJz cDsNClJlZ2lzdHJhdGlvbiBpcyByZXF1aXJlZC4mbmJzcDsgUGxlYXNlIFJTVlAgPGZvbnQgY29s b3I9bmF2eT48c3Bhbg0Kc3R5bGU9J2NvbG9yOm5hdnknPmJ5PC9zcGFuPjwvZm9udD4gU2VwdGVt YmVyIDEyPGZvbnQgY29sb3I9bmF2eT48c3Bhbg0KIHN0eWxlPSdjb2xvcjpuYXZ5Jz4sIDIwMDg8 L3NwYW4+PC9mb250Pjxmb250IGNvbG9yPW5hdnk+PHNwYW4NCnN0eWxlPSdjb2xvcjpuYXZ5Jz4s PC9zcGFuPjwvZm9udD4gYXQ8Zm9udCBjb2xvcj1uYXZ5PjxzcGFuIHN0eWxlPSdjb2xvcjpuYXZ5 Jz4NCjxhIGhyZWY9Im1haWx0bzppbmZvQGxlYWRzY29wZS5jb20iPmluZm9AbGVhZHNjb3BlLmNv bTwvYT4uJm5ic3A7IDwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZv bnQgc2l6ZT0zIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToN CjEyLjBwdCc+Jm5ic3A7PC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48 Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXpl Og0KMTIuMHB0Jz5UbyB2aWV3IHRoZSBGREEgUVNBUiBNb2RlbCBTdWl0ZXMgdmlzaXQgTGVhZHNj b3Bl4oCZcyB3ZWJzaXRlIGF0IDxmb250DQpjb2xvcj1ibHVlPjxzcGFuIHN0eWxlPSdjb2xvcjpi bHVlJz48YQ0KaHJlZj0iaHR0cDovL3d3dy5sZWFkc2NvcGUuY29tL2ZkYV9xc2FyX21vZGVscyI+ PHNwYW4gc3R5bGU9J3RleHQtZGVjb3JhdGlvbjoNCm5vbmUnPnd3dy5sZWFkc2NvcGUuY29tL2Zk YV9xc2FyX21vZGVsczwvc3Bhbj48L2E+Ljwvc3Bhbj48L2ZvbnQ+Jm5ic3A7IEZvcg0KZnVydGhl ciBpbmZvcm1hdGlvbiBvciB0byByZXF1ZXN0IG9uLWxpbmUgZGVtb25zdHJhdGlvbiB3aXRoIGEg TGVhZHNjb3BlDQpzY2llbnRpc3QsIGNvbnRhY3QgdXMgYXQgPGEgaHJlZj0ibWFpbHRvOmluZm9A bGVhZHNjb3BlLmNvbSI+PHNwYW4NCnN0eWxlPSd0ZXh0LWRlY29yYXRpb246bm9uZSc+aW5mb0Bs ZWFkc2NvcGUuY29tPC9zcGFuPjwvYT4uIDwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1N c29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9 J2ZvbnQtc2l6ZToNCjEyLjBwdCc+Jm5ic3A7Jm5ic3A7PC9zcGFuPjwvZm9udD48L3A+DQoNCjxw IGNsYXNzPU1zb05vcm1hbD48Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3Bh biBzdHlsZT0nZm9udC1zaXplOg0KMTIuMHB0Jz5Mb2Z0dXMgTHVjYXM8L3NwYW4+PC9mb250Pjwv cD4NCg0KPHAgY2xhc3M9TXNvTm9ybWFsPjxmb250IHNpemU9MyBmYWNlPSJUaW1lcyBOZXcgUm9t YW4iPjxzcGFuIHN0eWxlPSdmb250LXNpemU6DQoxMi4wcHQnPkxlYWRzY29wZSwgSW5jLjwvc3Bh bj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZhY2U9IlRp bWVzIE5ldyBSb21hbiI+PHNwYW4gc3R5bGU9J2ZvbnQtc2l6ZToNCiAgMTIuMHB0Jz4xMzkzIER1 YmxpbiBSb2FkPC9zcGFuPjwvZm9udD48L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9udCBz aXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KICAx Mi4wcHQnPkNvbHVtYnVzPC9zcGFuPjwvZm9udD4sIE9oaW8gNDMyMTU8L3A+DQoNCjxwIGNsYXNz PU1zb05vcm1hbD48Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJvbWFuIj48c3BhbiBzdHls ZT0nZm9udC1zaXplOg0KMTIuMHB0Jz5QaG9uZTogNjE0LTU5OS0yNzAwPC9zcGFuPjwvZm9udD48 L3A+DQoNCjxwIGNsYXNzPU1zb05vcm1hbD48Zm9udCBzaXplPTMgZmFjZT0iVGltZXMgTmV3IFJv bWFuIj48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KMTIuMHB0Jz5GYXg6Jm5ic3A7IDYxNC02NzUt MzczMjwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBjbGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0y IGNvbG9yPW5hdnkgZmFjZT1BcmlhbD48c3BhbiBzdHlsZT0nZm9udC1zaXplOg0KMTAuMHB0O2Zv bnQtZmFtaWx5OkFyaWFsO2NvbG9yOm5hdnknPjxhIGhyZWY9Im1haWx0bzppbmZvQGxlYWRzY29w ZS5jb20iPmluZm9AbGVhZHNjb3BlLmNvbTwvYT4NCjwvc3Bhbj48L2ZvbnQ+PC9wPg0KDQo8cCBj bGFzcz1Nc29Ob3JtYWw+PGZvbnQgc2l6ZT0zIGZhY2U9IlRpbWVzIE5ldyBSb21hbiI+PHNwYW4g c3R5bGU9J2ZvbnQtc2l6ZToNCjEyLjBwdCc+Jm5ic3A7PC9zcGFuPjwvZm9udD48L3A+DQoNCjwv ZGl2Pg0KDQo8L2JvZHk+DQoNCjwvaHRtbD4NCg== ------_=_NextPart_001_01C90792.F983CC6B-- From owner-chemistry@ccl.net Tue Aug 26 12:52:01 2008 From: "Oscar U Ojeda Oscar.Ojeda#%#chemail.tamu.edu" To: CCL Subject: CCL:G: Stress calculations in DFT Message-Id: <-37630-080826105259-15954-CuJM+HwfM+yd6RTBe9zwRQ..server.ccl.net> X-Original-From: "Oscar U Ojeda" Date: Tue, 26 Aug 2008 10:52:55 -0400 Sent to CCL by: "Oscar U Ojeda" [Oscar.Ojeda[]chemail.tamu.edu] Dear CCLr's I would like to inquire if anybody knows how to properly calculate stresses in periodic boundary condition codes; I have found that most planewave codes do this rather easily, while Gaussian-type-orbital codes never report the total stress in a calculation. Most people mention Pulay stresses as the main source of headache. Any kind pointer to a particularly digestible reference is highly appreciated. Best Oscar From owner-chemistry@ccl.net Tue Aug 26 13:31:01 2008 From: "John McKelvey jmmckel===gmail.com" To: CCL Subject: CCL:G: End of a frequency job Message-Id: <-37631-080826122438-5514-O94Snn+rO+ShSnqXfe7hxQ~!~server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_12195_30441793.1219758501714" Date: Tue, 26 Aug 2008 09:48:21 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel===gmail.com] ------=_Part_12195_30441793.1219758501714 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I have now lost track of why this discussion started, but I completely agree with the statements that it is quite dangerous to do geoms with one basis set and freqs with a different one using the geoms from the previous basis set. It seems quite tenuous at best that if different basis sets give the same geom then the freqs and normal modes will be the same. Practically and pragmatically it seems to have worked in the past that if the basis set for geometry optimization and energy evaluation were done with a basis set too large to be practical for freq calcs then one used a smaller basis set to reopt the geom and scale the associated freqs. Guess it depends on what one is trying to accomplish... John McKelvey On Mon, Aug 25, 2008 at 2:48 PM, Pascal Boulet pascal.boulet# univ-provence.fr wrote: > hello, > > It sounds strange to me that some people are using different basis sets for > optimization and frequency calculations. In principle, the geometry is no > longer at the minimum of the PES when the BS is changed, and in the case of > frequency jobs, one can get imaginary frequencies. > > Pascal > > Close, David M. CLOSED^mail.etsu.edu wrote: > > Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu] > Yes, that is exactly right. As a check you could try a frequency calc. > using the same basis set. Usually 3 out of 4 of the "yes" are ok. For > some reason the third "yes" is sometimes a "no". I don't know why. > Now a more basic question. If you are taking a course on doing > calculations, you are always told you must use the same basis sets in > frequency calculations as on the original optimizations. But people > seem to be getting away from this are very large calculations. If it > takes a week to do an optimization, it might take 3-4 weeks to do a > frequency calculation. So people are now using smaller basis sets to do > faster frequency calcs. I do not happen to know if this leads to > problems. I do know that Berny Schlegel warned about this some time > ago, but I do not know the current thinking on this. > > > -----Original Message----- > > > From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~ ccl.net] > > > Sent: Monday, August 25, 2008 11:29 AM > To: Close, David M. > Subject: CCL:G: End of a frequency job > > > Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be] > David, Alcides, > > > > Thanks for the info. I guess G03 reports the geometry as non-converged > > because I use different BS in Opt and Freq. > > Best regards, > Orlin > > > Alcides Simao alsimao[#]gmail.com wrote: > > > Orlin: > > This is a routine check from GAUSSIAN, made after *all* frequency > jobs. You can safely discart it. Gaussian will always do that, even if > > > you don't flag the 'OPT' option. > > Best, > > Alcides > > > > -- > Dr. Pascal Boulet, Computational Chemist > University of Provence > Laboratoire Chimie Provence, UMR6264 > Centre Saint-Jerome, case MADIREL > F-13397 MARSEILLE Cedex 20, France > Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11 > courriel: pascal.boulet[]univ-provence.fr http://www.lc-provence.frhttp://allos.up.univ-mrs.fr/boulet > > ------=_Part_12195_30441793.1219758501714 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
I have now lost track of why this discussion started, but I completely agree with the statements that it is quite dangerous to do geoms with one basis set and freqs with a different one using the geoms from the previous basis set.  It seems quite tenuous at best that if different basis sets give the same geom then the freqs and normal modes will be the same.

Practically and pragmatically it seems to have worked in the past that if the basis set for geometry optimization and energy evaluation were done with a basis set too large to be practical for freq calcs then one used a smaller basis set to reopt the geom and scale the associated freqs.

Guess it depends on what one is trying to accomplish...

John McKelvey

 
On Mon, Aug 25, 2008 at 2:48 PM, Pascal Boulet pascal.boulet#univ-provence.fr <owner-chemistry*o*ccl.net> wrote:
hello,

It sounds strange to me that some people are using different basis sets for optimization and frequency calculations. In principle, the geometry is no longer at the minimum of the PES when the BS is changed, and in the case of frequency jobs, one can get imaginary frequencies.

Pascal

Close, David M. CLOSED^mail.etsu.edu wrote: 
Sent to CCL by: "Close, David M." [CLOSED__mail.etsu.edu]
Yes, that is exactly right.  As a check you could try a frequency calc.
using the same basis set.  Usually 3 out of 4 of the "yes" are ok.  For
some reason the third "yes" is sometimes a "no".  I don't know why.
Now a more basic question.  If you are taking a course on doing
calculations, you are always told you must use the same basis sets in
frequency calculations as on the original optimizations.  But people
seem to be getting away from this are very large calculations.  If it
takes a week to do an optimization, it might take 3-4 weeks to do a
frequency calculation.  So people are now using smaller basis sets to do
faster frequency calcs.  I do not happen to know if this leads to
problems.  I do know that Berny Schlegel warned about this some time
ago, but I do not know the current thinking on this.


-----Original Message-----
  
From: owner-chemistry ~~ ccl.net [mailto:owner-chemistry ~~ ccl.net] 
    
Sent: Monday, August 25, 2008 11:29 AM
To: Close, David M.
Subject: CCL:G: End of a frequency job


Sent to CCL by: Orlin Blajiev [Orlin.Blajiev,vub.ac.be]
David, Alcides,



Thanks for the info. I guess  G03 reports the geometry as  non-converged

because I use different  BS in Opt and  Freq.

Best regards,
Orlin


Alcides Simao alsimao[#]gmail.com wrote:
  
Orlin:

This is a routine check from GAUSSIAN, made after *all* frequency 
jobs. You can safely discart it. Gaussian will always do that, even if
    
  
you don't flag the 'OPT' option.

Best,

Alcides
    
  

-- 
Dr. Pascal Boulet, Computational Chemist
University of Provence
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, case MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet[]univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet

------=_Part_12195_30441793.1219758501714-- From owner-chemistry@ccl.net Tue Aug 26 14:02:00 2008 From: "Yuanyuan Cui wicky.cc * gmail.com" To: CCL Subject: CCL:G: ONIOM calculation errors. Help! Message-Id: <-37632-080826125009-26147-Z14ZLPry3+EE7fzEMGp6rw-*-server.ccl.net> X-Original-From: "Yuanyuan Cui" Date: Tue, 26 Aug 2008 12:50:05 -0400 Sent to CCL by: "Yuanyuan Cui" [wicky.cc*gmail.com] I'm doing a 2-layer ONIOM calculation. My ligand are two Zinc ions are set to the high layer (rhf/6-31g*) and 16 residues from the protein active site around this ligand are set to low layer (i tried amber and am1). I deleted the backbone of the residues and added H for the valence. But I met several problems with this setting. 1. I used gaussview3 to prepare the input file for ONIOM. It works ok for the high layer, but after I set the charge for the low layer to be -2 (two Asp in the low layer), it can't let me to set the multiplicity to be 1 (it only provides the options of 2, 4, etc). This happens for both amber and am1. If I change the multiplicity to be 1 manually in the gaussian input file it generated, it will complain can't combine multiplicity 1 with 258 electrons. What could be the problem of this? 2. When I tried to run with multiplicity to be 2 and use am1 for the low layer, it ran for about one day and got error complaining "unable to achieve self-consistence". I have used SCF(maxcycle=2000). How can I solve this problem? 3. When I tried to run low layer using amber, it keeps complaining "Missing atomic parameters for atom 204". How can I know what parameters it missing and how can I add those parameters? I really appreciate your help! Yuanyuan Cui wicky.cc|-|gmail.com Cambridge, MA USA From owner-chemistry@ccl.net Tue Aug 26 14:37:00 2008 From: "Aleksey Kuznetsov AlexKuznetsov2007-*-yandex.ru" To: CCL Subject: CCL: parallel batch jobs for TM5.10 with the Maui TORQUE scheduler - run failure Message-Id: <-37633-080826141637-24073-4Rv8/p1PN7vBl3MeU3w+/A=-=server.ccl.net> X-Original-From: Aleksey Kuznetsov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 26 Aug 2008 21:44:29 +0400 MIME-Version: 1.0 Sent to CCL by: Aleksey Kuznetsov [AlexKuznetsov2007,+,yandex.ru] Dear CCL Users, We are testing parallel batch jobs for TM5.10 with the Maui TORQUE scheduler and running into problems. Here is one example of a failed job with the following error in the outfile: --------------------------------------------------------------------------------------------------- STARTING ridft ON 3 PROCESSORS! RUNNING PROGRAM /libs/TURBOMOLE_5.10/bin/x86_64-unknown-linux-gnu_mpi/ridft_mpi. PLEASE WAIT UNTIL ridft HAS FINISHED. Look for the output in slave1.output. MACHINEFILE is /var/torque/aux//7145 No file slave1.output found? --------------------------------------------------------------------------------------------------- The SDERR file contains MPI Application rank 0 exited before MPI_Finalize() with status 16 We suppose it can be related to the way TORQUE assigns "nodefile" or "machinefile", but we are not sure. Is anyone familiar with such kind of problems? Any help and advice will be greatly appreciated. Thanks in advance, Aleksey. ------------------------------------------- Dr. Aleksey Kuznetsov Cherry L. Emerson Center for Scientific Computation Emory University 1515 Dickey Drive Atlanta, GA 30322 USA Phone: (404)727-2381 Email: akuznets=euch4e.chem.emory.edu ------------------------------------------- From owner-chemistry@ccl.net Tue Aug 26 15:17:01 2008 From: "Petra Imhof Petra.Imhof]_[iwr.uni-heidelberg.de" To: CCL Subject: CCL: Workshop Methods of Molecular Simulations MMS08 in Heidelberg Oct 7-10 (fwd) Message-Id: <-37634-080826144101-10621-Jw17QOU1RiSfNmdS5aG23w#server.ccl.net> X-Original-From: Petra Imhof Content-ID: Content-Type: MULTIPART/Mixed; BOUNDARY="-830399112-386301551-1218734577=:3189" Date: Tue, 26 Aug 2008 19:49:43 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Petra Imhof [Petra.Imhof!^!iwr.uni-heidelberg.de] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---830399112-386301551-1218734577=:3189 Content-Type: TEXT/PLAIN; CHARSET=ISO-8859-1; FORMAT=flowed Content-Transfer-Encoding: 8BIT Content-ID: Dear colleagues, it is my pleasure to announce this year's Workshop "Methods of Molecular Simulations MMS08" in Heidelberg. The objective of the workshop is to report on new developments in the field of methods for molecular simulation, including the topics: * Network-based and Markov state models * Statistical Mechanics * Quantum and Quantum-Classical Methods * Multi-Scale and Coarse-Graining Methods * Protein Folding and Conformational Rearrangement For more information and registration have a look at the web page http://spider.iwr.uni-heidelberg.de/~mms/ Please excuse multiple postings. The organising comittee Petra Imhof J�rg Langowski Jan-Hendrik Prinz ---830399112-386301551-1218734577=:3189-- From owner-chemistry@ccl.net Tue Aug 26 15:52:01 2008 From: "amine amine m-22=-=hotmail.fr" To: CCL Subject: CCL: recompile bondtype Message-Id: <-37635-080826154607-9907-8y1/taWEwLu+kXS5+pwLug]*[server.ccl.net> X-Original-From: "amine amine" Date: Tue, 26 Aug 2008 15:46:03 -0400 Sent to CCL by: "amine amine" [m-22]|[hotmail.fr] Hi I recive this error message antechamber -i ~/xxx.pdb -fi mol2 -o ~/xxxx.prepi -fo prepi -c bcc -j5 Warning: the assigned bond types may be wrong, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase PSCUTOFF in define.h and recompile bondtype.c Be cautious, use a large value of PSCUTOFF (>100) will significantly increase the computation time Error: cannot run "AMBERHOME/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in judgebondtype() of antechamber.c properly, exit From owner-chemistry@ccl.net Tue Aug 26 23:03:00 2008 From: "Brian Salter-Duke brian.james.duke-$-gmail.com" To: CCL Subject: CCL: End of a frequency job Message-Id: <-37636-080826221931-5719-augKbjXCFJhTQ+v9Myo+Jw(!)server.ccl.net> X-Original-From: Brian Salter-Duke Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 27 Aug 2008 11:48:35 +1000 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [brian.james.duke- -gmail.com] Toomas Tamm tt-ccl2a/yki.ttu.ee wrote: > Sent to CCL by: Toomas Tamm [tt-ccl2=yki.ttu.ee] > On Mon, 2008-08-25 at 13:46 -0400, Close, David M. CLOSED^mail.etsu.edu > wrote: > >> Now a more basic question. If you are taking a course on doing >> calculations, you are always told you must use the same basis sets in >> frequency calculations as on the original optimizations. But people >> seem to be getting away from this are very large calculations. If it >> takes a week to do an optimization, it might take 3-4 weeks to do a >> frequency calculation. So people are now using smaller basis sets to do >> faster frequency calcs. > > On several occasions, we have re-optimized the structure with a smaller > basis set, checked that no significant changes in geometry have occurred > (usually the gradients at initial optimization step, and the number of > additional steps needed, are good diagnostics, too), and then performed > a frequency calculation for the re-optimized geometry, using the smaller > basis set. We have even used the zero-point energies from such > calculations together with electronic energies from the large-basis > calculations. > > I believe this is theoretically correct, just less accurate than > calculating the frequencies with the larger basis set. Of course there > remains the slight possiblity that the large-basis-set geometry was a > transition state while the small-basis-set geometry is a minimum. We > have considered the risk small enough given the savings in computation > time. > > Any comments on this procedure? That is fine. Using a lower level of the theory for the ZPE correction is OK. It is done in the G2 and G3 methods for example. It calculates frequencies at the stationary point for the basis set and method being used. What is incorrect is calculating a frequency at a stationary point > from an different level of theory. Brian. -- Brian Salter-Duke (Brian Duke) Brian.James.Duke _ gmail.com Post: 626 Melbourne Rd, Spotswood, VIC, 3015, Australia http://www.salter-duke.bigpondhosting.com/brian/index.htm Honorary Researcher Fellow, Monash Institute of Pharmaceutical Sciences