From owner-chemistry@ccl.net Tue Feb 8 00:04:00 2011 From: "Geoffrey Hutchison geoffh.|-|.pitt.edu" To: CCL Subject: CCL: WebMO user interface: Possible to read checkfiles? Message-Id: <-43902-110207232151-15098-CtUua5fsnQ+ygFhnBWkBAg|-|server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=us-ascii Date: Mon, 07 Feb 2011 23:20:50 -0500 MIME-version: 1.0 (Apple Message framework v1082) Sent to CCL by: Geoffrey Hutchison [geoffh::pitt.edu] > If I am wrong, and there is a way, please let me know. Otherwise I guess people are generally building in GV or Avogadro or something, then just running jobs through command line? I might have to go this route. The thing I like about WebMO is that I can see the energy graph as the job is running so I know quickly if it is oscillating, or if it is generally dropping. What does everyone else do who is not using WebMO? Personally, I use Avogadro, but I'm a bit biased. If you want to follow a job, you can either use "tail -f [filename.log]" if you're willing to use the UNIX command-line. You might also want to check out "ccwatcher." http://ccwatcher.sourceforge.net/ http://sourceforge.net/project/screenshots.php?group_id=300348 Best regards, -Geoff --- Prof. Geoffrey Hutchison Assistant Professor, Department of Chemistry University of Pittsburgh http://hutchison.chem.pitt.edu/ Office: (412) 648-0492 From owner-chemistry@ccl.net Tue Feb 8 02:33:01 2011 From: "MAHSHID - SABERINASAB saberinasabmahshid(a)yahoo.com" To: CCL Subject: CCL: solvent Message-Id: <-43903-110208022845-26825-CE/tPBtwoDgvFNSwERF6Pw-,-server.ccl.net> X-Original-From: "MAHSHID - SABERINASAB" Date: Tue, 8 Feb 2011 02:28:43 -0500 Sent to CCL by: "MAHSHID - SABERINASAB" [saberinasabmahshid . yahoo.com] Hi all, I've sent massages for you several times,buttill nowI didn't reseave any answetrs.in the case of opting som input files via solvent method(PCM)I facewith some problems.about that solvent such as dmf which isnot mentioned in the calculation part of gauss view,how should I run its input in a way I don't resaev any error massage?would you mind helping me in this case? in advanse thanks for your attention regards M.Saberinasab From owner-chemistry@ccl.net Tue Feb 8 03:08:01 2011 From: "Patrick Mccarren patrick.mccarren#%#gmail.com" To: CCL Subject: CCL: WebMO user interface: Possible to read checkfiles? Message-Id: <-43904-110208012755-21462-bIRb1jAh3xeH9yK847HGVA(a)server.ccl.net> X-Original-From: Patrick Mccarren Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 8 Feb 2011 01:33:30 -0500 Mime-Version: 1.0 (iPad Mail 8C148) Sent to CCL by: Patrick Mccarren [patrick.mccarren*|*gmail.com] Molden is a great visualizer to keep track of a job. You get the energy graphs and visualization of the molecule at each step. The graphics aren't fancy but it is extremely fast and great for slow X11 connections. Patrick On Feb 7, 2011, at 11:20 PM, "Geoffrey Hutchison geoffh.(-).pitt.edu" wrote: > > Sent to CCL by: Geoffrey Hutchison [geoffh::pitt.edu] >> If I am wrong, and there is a way, please let me know. Otherwise I guess people are generally building in GV or Avogadro or something, then just running jobs through command line? I might have to go this route. The thing I like about WebMO is that I can see the energy graph as the job is running so I know quickly if it is oscillating, or if it is generally dropping. What does everyone else do who is not using WebMO? > > > Personally, I use Avogadro, but I'm a bit biased. If you want to follow a job, you can either use "tail -f [filename.log]" if you're willing to use the UNIX command-line. > > You might also want to check out "ccwatcher." > http://ccwatcher.sourceforge.net/ > http://sourceforge.net/project/screenshots.php?group_id=300348 > > Best regards, > -Geoff > > --- > Prof. Geoffrey Hutchison > Assistant Professor, Department of Chemistry > University of Pittsburgh > http://hutchison.chem.pitt.edu/ > Office: (412) 648-0492> > From owner-chemistry@ccl.net Tue Feb 8 04:10:00 2011 From: "Markus Kaukonen markus.kaukonen|-|iki.fi" To: CCL Subject: CCL:G: Organometallic builder Message-Id: <-43905-110207144802-28911-5w+s0xifrfNnE3Dm1cPUYw|a|server.ccl.net> X-Original-From: Markus Kaukonen Content-Type: multipart/alternative; boundary=0016363b85469cce86049bb68129 Date: Mon, 7 Feb 2011 21:47:47 +0200 MIME-Version: 1.0 Sent to CCL by: Markus Kaukonen [markus.kaukonen!^!iki.fi] --0016363b85469cce86049bb68129 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Ebuilder can be recommended, but it may not fit to your wish-list: http://ecce.pnl.gov/using/download.shtml That's for linux but if you have vmware they say you can run it. They also say: > Supported codes currently include NWChem, GAMESS-UK , Gaussian 03=99, Gaussian 98=99, and Amica > Please Note: In order to obtain ECCE, you must be a permanent faculty or staff member of your facility or institution. We CANNOT accept User Agreements from students or post docs. terveisin, Markus On 7 February 2011 11:13, Olasunkanmi Lukman Olawale walecomuk*|*yahoo.co.u= k wrote: > Thanks. I do use Avogadro too. But when it comes to building organometall= ic > molecules like Ferrocene in which the connecting bonds between the centra= l > atom and the ligands are to the aromatic pie electrons and not really ato= ms, > it becomes a problem using Avogadro. This is my quest. Can anyone then > suggest a good builder that is Windows compatible, works with MOPAC and > could be downloaded for free? > > Olasunkanmi Lukman Olawale > ------------------------------ > Current Address: > > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, Osun State. > Nigeria. > +234-0-80-52401564 Or +234-0-80-67161091 > ------------------------------ > > > ------------------------------ > *From:* Adam Tenderholt atenderholt%a%gmail.com > > *To:* "Olasunkanmi, Olawale Lukman " > *Sent:* Sun, 6 February, 2011 23:53:07 > *Subject:* CCL: Organometallic builder > > > Sent to CCL by: Adam Tenderholt [atenderholt[A]gmail.com] > Avogadro is pretty good at building molecules. I usually sketch out a > structure and then do a quick MM minimization to get a more reasonable > structure. > > > On Thu, Feb 3, 2011 at 2:56 PM, Lukman Olawale Olasunkanmi > waleolasunkanmi/agmail.com wrote: > > Dear All, > > Does anyone know of a free molecular builder that is very good at > building > > organometallic compounds and it is windows compatible? > > Thank you > > > > -- > > Olasunkanmi Lukman Olawale > > > > Department of Chemistry, > > Obafemi Awolowo University, > > Ile-Ife, Nigeria. > > +234-08052401564 > > > > "Improving our own attitudes and our own state of mind takes time. Hast= e > and > > impatience can only defeat our purposes." > > > > > > > > -=3D This is automatically added to each message by the mailing script = =3D-> 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> > > > --=20 --www=3Dhttp://www.iki.fi/markus.kaukonen --Markus.Kaukonen]_[iki.fi --office: N102 Nano building FIN-02015 TKK --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068, w 4518694, 050-5112785 --Rikos ei kannata, eika maatalous --Suomessa. (Paimio 1998) --- --0016363b85469cce86049bb68129 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Ebuilder can be recommended, but it may not fit to your wish-list:

<= a href=3D"http://ecce.pnl.gov/using/download.shtml">http://ecce.pnl.gov/usi= ng/download.shtml

That's for linux but if you have vmware th= ey say you can run it.

They also say:

> Supported codes currently include NWChem, GAMESS-UK, Gaussian 03=99, Gaussian 98=99, and <= a href=3D"http://gdanitz.hec.utah.edu/amica">Amica

> Please Note: In order to obtain = ECCE, you must be a permanent faculty or staff member of your facility or i= nstitution. We CANNOT accept User Agreements fr= om students or post docs.


terveisin, Markus



On 7 Februa= ry 2011 11:13, Olasunkanmi Lukman Olawale walecomuk*|*yahoo.co.uk <owner-chemistry]_[ccl.net> wrote:
Th= anks. I do use Avogadro too. But when it comes to building organometallic m= olecules like Ferrocene in which the connecting bonds between the central a= tom and the ligands are to the aromatic pie electrons and not really atoms,= it becomes a problem using Avogadro. This is my quest. Can anyone then sug= gest a good builder that is Windows compatible, works with MOPAC and=A0 cou= ld be downloaded for free?
=A0
Ola= sunkanmi Lukman Olawale
Current Address:

Department of Che= mistry,
Obafemi Awolowo Univer= sity,
Ile-Ife, Os= un State.
Nigeria.
+234-0-80-52401564 Or += 234-0-80-67161091

<= br>
From: Adam Tenderholt aten= derholt%a%gmail.com <owner-chemistry|*|ccl.net= >
To: "Olas= unkanmi, Olawale Lukman " <walecomuk|*|yahoo.co.uk>
Sent: Sun, 6 February, 201= 1 23:53:07
Subject: CCL= : Organometallic builder

Sent to CCL by: Adam Tenderholt [atenderholt[A]gmail.com]
Avogadro is pretty good at building mo= lecules. I usually sketch out a
structure and then do a quick MM minimiz= ation to get a more reasonable
structure.


On Thu, Feb 3, 2011 at 2:56 PM, Lukman Olawale Olasun= kanmi
waleolasunkanmi/ag= mail.com <owner-chemistry~~ccl.net> wrote:
> Dear All,
> Does anyone know of a free molecular builder that is= very good at building
> organometallic compounds and it is windows c= ompatible?
> Thank you
>
> --
> Olasunkanmi Lukman = Olawale
>
> Department of Chemistry,
> Obafemi Awolowo University,
> Ile-I= fe, Nigeria.
> +234-08052401564
>
> "Improving our o= wn attitudes and our own state of mind takes time. Haste and
> impati= ence can only defeat our purposes."
>
>



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--
--www=3Dhttp://www.iki.fi/markus.kaukone= n
--Markus.Kaukonen]_[iki.fi=
--office: N102 Nano building FIN-02015 TKK
--home: Viinirinne 3 F 12, 02= 630 Espoo, FIN
--tel: h 045-1242068, w 4518694, 050-5112785
--Rikos e= i kannata, eika maatalous
--Suomessa. (Paimio 1998) ---

--0016363b85469cce86049bb68129-- From owner-chemistry@ccl.net Tue Feb 8 07:45:00 2011 From: "Thomas Patko tpatko*gmail.com" To: CCL Subject: CCL:G: WebMO user interface: Possible to read checkfiles? Message-Id: <-43906-110208074347-15794-JI6DCzwwkaYGHQtbv9P1ag---server.ccl.net> X-Original-From: Thomas Patko Content-Type: multipart/alternative; boundary=0016e6dd975b8d92a6049bc4b2f9 Date: Tue, 8 Feb 2011 04:43:38 -0800 MIME-Version: 1.0 Sent to CCL by: Thomas Patko [tpatko^^gmail.com] --0016e6dd975b8d92a6049bc4b2f9 Content-Type: text/plain; charset=ISO-8859-1 Dear Angela: Did you already contact WebMO about this issue? JR is really rather good about support for these sort of questions. You can post here: http://www.webmo.net/forum.html Cheers, Thomas On Mon, Feb 7, 2011 at 8:13 AM, angela bruneau amb458..cornell.edu < owner-chemistry..ccl.net> wrote: > > Sent to CCL by: "angela bruneau" [amb458##cornell.edu] > I have had no success in getting check files read in with WebMO submitting > Gaussian calcs. It seems there is a file problem. WebMO seems to create the > file that it works in at the time you hit submit; it assigns a directory/job > name, and all reads and writes must come from there. You cannot read from > other directories (perhaps a Fortran problem) and you cannot specify a > directory in lieu of WebMO choosing one. > > If I am wrong, and there is a way, please let me know. Otherwise I guess > people are generally building in GV or Avogadro or something, then just > running jobs through command line? I might have to go this route. The thing > I like about WebMO is that I can see the energy graph as the job is running > so I know quickly if it is oscillating, or if it is generally dropping. What > does everyone else do who is not using WebMO? > > Thanks!! > Angela> > > --0016e6dd975b8d92a6049bc4b2f9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Angela:

Did you already contact WebMO about this issue?=A0 JR i= s really rather good about support for these sort of questions.=A0 You can = post here:

http://www.we= bmo.net/forum.html

Cheers,

Thomas

On Mon, Feb 7, = 2011 at 8:13 AM, angela bruneau amb458..corn= ell.edu <owner-chemistry..ccl.net> wrote:

Sent to CCL by: "angela =A0bruneau" [amb458##cornell.edu]
I have had no success in getting check files read in with WebMO submitting = Gaussian calcs. It seems there is a file problem. WebMO seems to create the= file that it works in at the time you hit submit; it assigns a directory/j= ob name, and all reads and writes must come from there. You cannot read fro= m other directories (perhaps a Fortran problem) and you cannot specify a di= rectory in lieu of WebMO choosing one.

If I am wrong, and there is a way, please let me know. Otherwise I guess pe= ople are generally building in GV or Avogadro or something, then just runni= ng jobs through command line? I might have to go this route. The thing I li= ke about WebMO is that I can see the energy graph as the job is running so = I know quickly if it is oscillating, or if it is generally dropping. What d= oes everyone else do who is not using WebMO?

Thanks!!
Angela



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--0016e6dd975b8d92a6049bc4b2f9-- From owner-chemistry@ccl.net Tue Feb 8 08:19:01 2011 From: "Jose Mora morajr2,,yahoo.com" To: CCL Subject: CCL:G: QUESTION Message-Id: <-43907-110208061741-11200-EjzADIDRLSqTl4VkXghDHg\a/server.ccl.net> X-Original-From: "Jose Mora" Date: Tue, 8 Feb 2011 06:17:40 -0500 Sent to CCL by: "Jose Mora" [morajr2^yahoo.com] Dear : I've subscribed to the CCL and I want to do a query for the group. I want to do some calculations on the excited state. I saw an example in Gaussian page and in the step 4 they are using Geom=modify command and put it as follows: Step 4: Relaxation of the excited state geometry. Next, we perform a TD-DFT geometry optimization, with equilibrium, linear response solvation, in order to find the minimum energy point on the excited state potential energy surface. Since this is a TD-DFT optimization, the program defaults to equilibrium solvation. As is typical of such cases, the molecule has a plane of symmetry in the ground state but the symmetry is broken in the excited state, so the ground state geometry is perturbed slightly to break symmetry at the start of the optimization. %chk=04-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 I would like to know how much change the geometry? I can not understand this part of the example of Gaussian 4 1 2 3 10.0 5 1 2 7 -50.0 Thank you very much Jose Mora From owner-chemistry@ccl.net Tue Feb 8 11:03:00 2011 From: "Marcin Andrzejak andrzeja()chemia.uj.edu.pl" To: CCL Subject: CCL: Reference configurations for 2-state MRCI calculations in MOLPRO Message-Id: <-43908-110208091335-30753-rrEaF90sNQl/QqND2fmxUg a server.ccl.net> X-Original-From: "Marcin Andrzejak" Date: Tue, 8 Feb 2011 09:13:33 -0500 Sent to CCL by: "Marcin Andrzejak" [andrzeja#,#chemia.uj.edu.pl] I am a new user of MOLPRO, and I am having problems with selecting reference configurations from preceding two-states state-average CASSCF calculations for the MRCI treatment. My input looks like that: {multi closed,18,1,17,1 occ,18,6,17,6 wf,86,3,0;state,2 accuracy,gradient=1.0D-6,step=1.0e-5,econv=1.0d-9 maxiter,15 } {ci closed,18,1,17,1 occ,18,6,17,6 core,8,1,8,1 wf,86,3,0;state,2,1,2 select con,2,2,2,1,0,2,2,1,0,0 con,2,2,2,1,0,2,1,2,0,0 con,2,2,2,0,1,2,2,1,0,0 con,2,2,2,1,0,2,2,0,1,0 } This input works perfectly as long as I require only the lowest CI root - MRCI reports selected configurations and calculations go on smoothly. However, when I specify two CI roots to be optimized in MRCI, then it takes all the configurations from CASSCF and crashes down due to the obvious memory problem. I would greatly appreciate help on this. Marcin From owner-chemistry@ccl.net Tue Feb 8 11:37:00 2011 From: "=?iso-8859-1?Q?Jos=E9_Ram=F3n_Mora?= morajr2(_)yahoo.com" To: CCL Subject: CCL:G: Optimizing excited state geometry with TD-DFT Message-Id: <-43909-110208111359-31484-KsttmiQBLdZdkOa1XYrpHw\a/server.ccl.net> X-Original-From: =?iso-8859-1?Q?Jos=E9_Ram=F3n_Mora?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 8 Feb 2011 08:13:54 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?Jos=E9_Ram=F3n_Mora?= [morajr2:-:yahoo.com] Dear Subscribers: I've subscribed to the CCL and I want to do a query for the group. I want to do some calculations on the excited state. I saw an example in Gaussian page and in the step 4 they are using Geom=modify command and put it as follows: Step 4: Relaxation of the excited state geometry. Next, we perform a TD-DFT geometry optimization, with equilibrium, linear response solvation, in order to find the minimum energy point on the excited state potential energy surface. Since this is a TD-DFT optimization, the program defaults to equilibrium solvation. As is typical of such cases, the molecule has a plane of symmetry in the ground state but the symmetry is broken in the excited state, so the ground state geometry is perturbed slightly to break symmetry at the start of the optimization. %chk=04-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 I would like to know how much change the geometry? I can not understand this part of the example of Gaussian 4 1 2 3 10.0 5 1 2 7 -50.0 Thank you very much Jose Mora From owner-chemistry@ccl.net Tue Feb 8 12:23:00 2011 From: "Emmanuel AUBERT emmanuel.aubert#%#crm2.uhp-nancy.fr" To: CCL Subject: CCL: Calculating void volumes in molecular cages Message-Id: <-43910-110208115320-16730-+RisPBQKKCFoEoonnB5ekA{}server.ccl.net> X-Original-From: "Emmanuel AUBERT" Date: Tue, 8 Feb 2011 11:53:19 -0500 Sent to CCL by: "Emmanuel AUBERT" [emmanuel.aubert]~[crm2.uhp-nancy.fr] Dear CCL Subscribers, I'm looking for some software solution to calculate the volume within molecular cages. Of course their are some issues, for example how to define the surface (eg. vdw / solvent accessible etc) and/or partitionning of the interior & exterior volume. May you recommand me softwares that do such calculations ? Best regards, Emmanuel. From owner-chemistry@ccl.net Tue Feb 8 13:23:01 2011 From: "Jimmy Stewart MrMOPAC(0)att.net" To: CCL Subject: CCL: PM6-DH+ added to MOPAC2009 Message-Id: <-43911-110208132027-14122-Q3DJDvnxsJ/BQifBXWMiSA..server.ccl.net> X-Original-From: Jimmy Stewart Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Tue, 08 Feb 2011 11:21:17 -0700 Mime-Version: 1.0 Sent to CCL by: Jimmy Stewart [MrMOPAC a att.net] Martin Korth's PM6-DH+ method to improve the accuracy of prediction of intermolecular interactions has been added to MOPAC2009. For details, please see http://openmopac.net/manual/PM6_dh_plus.html This method corrects a small error in PM6-DH2, an accurate method for predicting intermolecular interaction energies and geometries, which made geometry optimization slower than it should be. For information on PM6-DH2, see http://openmopac.net/manual/PM6_dh2.html ( {=} {=} ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: MrMOPAC{=}OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://openmopac.net/ | | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| | .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo.| | .-----------------------\ (----( )---------------------------------------. \_) ) / (_/ From owner-chemistry@ccl.net Tue Feb 8 14:31:00 2011 From: "Victor Rosas Garcia rosas.victor _ gmail.com" To: CCL Subject: CCL: dissenting results Message-Id: <-43912-110208115402-17503-/k1xEqmjL+ajKur+mYNznw=server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=000e0cd1eb74848ba9049bc831ef Date: Tue, 8 Feb 2011 10:53:53 -0600 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor*o*gmail.com] --000e0cd1eb74848ba9049bc831ef Content-Type: text/plain; charset=ISO-8859-1 Just do what the error message says "REDUCE GRADIENT USING 'TS' OR OTHER GEOMETRY OPTIMIZER". You should make sure you are using PRECISE and maybe try the different optimizers. The default is "EF", but you can try BFGS or DFP. See which one works best. I wouldn't worry too much about the different heats of formation because the geometry is essentially unconverged, so none of those numbers means much anyway. Hope this helps. Have a nice day! Victor 2011/2/7 Olasunkanmi Lukman Olawale walecomuk(a)yahoo.co.uk < owner-chemistry+/-ccl.net> > Thank you Victor. I got your explanation but something still baffles me. > If I run the MOPAC job without the THERMO key word I will get some > parameters: e.g. final heat of formation, total energy, electronic energy > etc. > But, with THERMO key word, most often I experience this kind of > warning/error: > ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) > ** > EITHER ADD 'LET' OR REDUCE GRADIENT > USING 'TS' OR OTHER GEOMETRY OPTIMIZER > > It will however give a value for the heat of formation again, this time > around somehow different from the former value. A typical case for > 1,10-phenanthroline: > FINAL HEAT OF FORMATION = 81.10951 KCAL/MOL = 339.36220 KJ/MOL > without using the THERMO keyword. > > AND > > HEAT OF FORMATION = 89.398345 KCALS/MOLE > when the THERMO keyword was used. > So what do you suggest I do? > > Olasunkanmi Lukman Olawale > ------------------------------ > Current Address: > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, Osun State. > Nigeria. > +234-0-80-52401564 Or +234-0-80-67161091 > ------------------------------ > > > ------------------------------ > *From:* Victor Rosas Garcia rosas.victor*gmail.com ccl.net> > *To:* "Olasunkanmi, Olawale Lukman " > *Sent:* Fri, 4 February, 2011 13:53:11 > *Subject:* CCL: dissenting results > > GNORM = 109.40376? > > That is *huge*. How did you get such a specific number, by the way? > > Anyway, you should be careful with the use of LET. From the manual ( > http://www.openmopac.net/manual/index.html): > > Now LET means essentially "I know what I'm doing, override safety > checks". > > Currently, LET has the following meanings: > 1.In a FORCE calculation, > it means that the supplied geometry is to be used, even if the gradients are > large.So you are giving MOPAC a geometry that is not converged, and > telling it to do THERMO no matter what. You could try doing the > optimization using PRECISE and then do the FORCE calc without LET and GNORM. > > The manual is your friend! > > Hope this helps and have a nice day > > Victor > > 2011/2/3 Lukman Olawale Olasunkanmi waleolasunkanmi===gmail.com < > owner-chemistry**ccl.net> > >> Thank you. >> Here are typical results: >> After geometry optimization without any special keyword: >> FINAL HEAT OF FORMATION = 40.08240 KCAL/MOL >> >> With keyword "thermo", and LET GNORM = 109.40376 >> >> HEAT OF FORMATION = 43.366029 KCALS/MOLE >> >> Sometimes the difference may be up to 10kcal/mol for some calculations. >> Kindly give me an advice on it. >> thanks. >> >> >> wrote: >> >>> >>> Sent to CCL by: "Close, David M." [CLOSED!A!mail.etsu.edu] >>> This is very interesting. But you need to tell us how much the numbers >>> differ. I can see how sometimes very small difference could arise from >>> coding errors arising from one subroutine using a double precision variable, >>> and another subroutine using the same variable with a different word-length. >>> But these would be very small differences. Give us an example of how big >>> the differences are, and what keywords are used to control the accuracy of >>> each SCF cycle. >>> Regards, Dave Close. >>> >>> -----Original Message----- >>> > From: owner-chemistry+closed==etsu.edu-$-ccl.net [mailto: >>> owner-chemistry+closed==etsu.edu-$-ccl.net] On Behalf Of Lukman Olawale >>> Olasunkanm waleolasunkanmi:gmail.com >>> Sent: Tuesday, February 01, 2011 8:43 AM >>> To: Close, David M. >>> Subject: CCL: dissenting results >>> >>> >>> Sent to CCL by: "Lukman Olawale Olasunkanm" [waleolasunkanmi#,#gmail.com >>> ] >>> Hello everyone, >>> I usually run my MOPAC job twice: first for ordinary optimization from >>> which I normally get the GNORM value ( and H.O.F., dipole moments, >>> HOMO-LUMO, COSMOS Area and volume etc.), and second for the thermo values >>> (with the specified value of the GNORM using the LET keyword). I discovered >>> that the values got for the common parameters like H.O.F, dipole moments >>> etc. in both cases differ. >>> What can you advise me to do please? >>> Thank youhttp:// >>> www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>>> E-mail to subscribers: CHEMISTRY-x-ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use>>> >>> >>> >> >> >> -- >> *Olasunkanmi Lukman Olawale* >> >> *Department of Chemistry, >> Obafemi Awolowo University, >> Ile-Ife, Nigeria.* >> *+234-08052401564* >> >> *"Improving our own attitudes and our own state of mind takes time. Haste >> and impatience can only defeat our purposes."* >> >> > > --000e0cd1eb74848ba9049bc831ef Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Just do what the error message says "REDUCE GRADIENT USING 'TS'= ; OR OTHER GEOMETRY OPTIMIZER".=A0 You should make sure you are using = PRECISE and maybe try the different optimizers. The default is "EF&quo= t;, but you can try BFGS or DFP. See which one works best.

I wouldn't worry too much about the different heats of formation be= cause the geometry is essentially unconverged, so none of those numbers mea= ns much anyway.

Hope this helps.

Have a nice day!

Victor

2011/2/7 Olasunkanmi Lukman Olawal= e walecomuk(a)yahoo.co.uk <owner-chemistry+/-ccl.net<= /a>>
Th= ank you Victor. I got your explanation but something still baffles me.
If I run the MOPAC job without the THERMO key word I will get some paramete= rs: e.g. final heat of formation, total energy, electronic energy etc.
= But, with THERMO key word, most often I experience this kind of warning/err= or:
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=3D1= 0) **
=A0EITHER ADD 'LET' OR REDUCE GRADIENT
=A0USING 'TS= ' OR OTHER GEOMETRY OPTIMIZER

It will however give a value for t= he heat of formation again, this time around somehow different from the for= mer value. A typical case for 1,10-phenanthroline:
=A0FINAL HEAT OF FORMATION =3D=A0=A0 81.10951 KCAL/MOL =3D 339.36220 KJ/MOL=
without using the THERMO keyword.

AND

HEAT OF FORMATION =3D=A0=A0=A0=A0=A0 89.398345 KCALS/MOLE
when the THERMO keyword was use= d.
So what do you suggest I do?

=A0Olasunkanmi Lukman Olawale
Current Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun Sta= te.
Nigeria.
+234-0-80-52401564 Or += 234-0-80-67161091

<= br>
From: Victor Rosas Garcia rosas.victor*gmail.com <owner-chemistry]|[ccl.net>
To: "Olasunkanmi, Ola= wale Lukman " <walecomuk]|[yahoo.co.uk>
Sent: Fri, 4 February, 2011 13:53:11
Subject: CCL: dissenting r= esults

GNORM =3D 109.40376?
=A0
That is *huge*.=A0 How did you get such a specific number, by the way?

Anyw= ay, you should be careful with the use of LET.=A0 From the manual (http://www.openmopac.net/manual/index.html):

=A0=A0=A0 Now LET means essentially "I know what I'm d= oing, override safety checks".

=A0=A0=A0 Currently, LET has the following meanings:

=A0=A0=A0 1.In a FORCE calculation, it = means that the supplied geometry is to be used, even if the gradients are l= arge.
So you are giving MOPAC a geometry that is not converged, and telling = it to do THERMO no matter what.=A0 You could try doing the optimization usi= ng PRECISE and then do the FORCE calc without LET and GNORM.

The manual is your friend!

Hope this helps and have a nice day<= br>
Victor

2011/2/3 Lukman Olawale Olasunkanmi waleolasunkanmi=3D= =3D=3Dgmail= .com <owner-chemistry**ccl.net><= br>
Thank you.
Here are typical results:
After geometry optimiz= ation without any special keyword:
FINAL HEAT OF FORMATION =3D=A0 40.08240 KCAL/MOL

With keyword "= ;thermo", and LET GNORM =3D 109.40376

HEAT OF FORMATION =3D=A0=A0=A0=A0=A0 43.366029 KCALS/MOLE

Sometimes = the difference may be up to 10kcal/mol for some calculations.
Kindly gi= ve me an advice on it.
thanks.


wrote:

Sent to CCL by: "Close, David M." [CLOSED!A!mail.etsu.edu]
This is very interesting. =A0But you need to tell us how much the numbers d= iffer. =A0I can see how sometimes very small difference could arise from co= ding errors arising from one subroutine using a double precision variable, = and another subroutine using the same variable with a different word-length= . =A0But these would be very small differences. =A0Give us an example of ho= w big the differences are, and what keywords are used to control the accura= cy of each SCF cycle.
=A0Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu-$-ccl.net [mailto:owner-chemist= ry+closed=3D=3Detsu.edu-$-ccl.net] On Behalf Of Lukman Olawale Olasunkanm waleol= asunkanmi:g= mail.com
Sent: Tuesday, February 01, 2011 8:43 AM
To: Close, David M.
Subject: CCL: dissenting results


Sent to CCL by: "Lukman Olawale Olasunkanm" [waleolasunkanmi#,#gmail.com= ]
Hello everyone,
I usually run my MOPAC job twice: first for ordinary optimization from whic= h I normally get the GNORM value ( and H.O.F., dipole moments, HOMO-LUMO, C= OSMOS Area and volume etc.), and second for the thermo values (with the spe= cified value of the GNORM using the LET keyword). I discovered that the val= ues got for the common parameters like H.O.F, dipole moments etc. in both c= ases differ.
What can you advise me to do please?
Thank youhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messag= ehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx= t


-=3D This is automatically added to each message by the mailing script =3D-
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--
Olasunkanmi Lukman O= lawale

Department = of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Nigeria.
= +234-08052401564

"Improving our own attitudes and our own state of mind ta= kes time. Haste and impatience can only defeat our purposes."




--000e0cd1eb74848ba9049bc831ef-- From owner-chemistry@ccl.net Tue Feb 8 15:06:00 2011 From: "James Gary Prudhomme jprudhomme(0)healthtech.com" To: CCL Subject: CCL: CHI's Structure-Based Design Conference Message-Id: <-43913-110208134650-13455-MPQJwYcgF5R2J11wJN7JWQ**server.ccl.net> X-Original-From: "James Gary Prudhomme" Date: Tue, 8 Feb 2011 13:46:48 -0500 Sent to CCL by: "James Gary Prudhomme" [jprudhomme{=}healthtech.com] ** Please distribute this conference announcement to those who may be interested.** ============================== Final Conference Agenda Just Posted! ============================== Cambridge Healthtech Institute and Bio-IT World Present the Eleventh Annual STRUCTURE-BASED DRUG DESIGN June 6-8, 2011 Royal Sonesta Boston Hotel Cambridge, MA http://www.healthtech.com/sbd Conference Highlights: * Protein Flexibility * Fully Synthetic Protein-Protein Interaction Inhibitor * Fragment-to-Lead Optimization * High Performance Computing and Collaborative Drug Design * State-of-the-Art Molecular Dynamics Simulations Keynote Speaker: Millisecond-Long Molecular Dynamics Simulations of Proteins on a Special-Purpose Machine David E. Shaw, Ph.D., Chief Scientist, D. E. Shaw Research Dinner Short Course:* June 8, 2011 Identification of Druggable Sites for Protein-Protein Interaction Targets How to Register: Web: https://chidb.com/register/2011/sbd/reg.asp Call: +1 781-972-5400 For details on sponsorship and exhibit opportunities, contact: Katelin Fitzgerald, +1 781-972-5458, kfitzgerald]-[healthtech.com For details on group discounts, contact: David Cunningham, +1 781-972-5472, cunningham]-[healthtech.com *Separate registration is required to attend the dinner short course. http://www.healthtech.com/sbd James Prudhomme Marketing Manager Cambridge Healthtech Institute 250 First Avenue, Suite 300 Needham, MA 02494 Direct: 781-972-5486 Fax: 781-972-5425 www.healthtech.com From owner-chemistry@ccl.net Tue Feb 8 15:40:01 2011 From: "Michel Petitjean petitjean.chiral=gmail.com" To: CCL Subject: CCL: Calculating void volumes in molecular cages Message-Id: <-43914-110208150536-7636-tTBiu8+PbhqMtVLQJtnA+g===server.ccl.net> X-Original-From: Michel Petitjean Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 8 Feb 2011 21:05:28 +0100 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral++gmail.com] Dear Emmanuel, SAS, van der Waals surfaces and volumes, and more generally volumes and surfaces of union or intersections of spheres are computable analytically by the freeware ASV: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html Regarding the interior/exterior volume, please provide a definition, then we can see how it can be computed. Best regards, Michel Petitjean MTi, INSERM UMR-S 973, University Paris 7 CNRS SNC 9079 35 rue Helene Brion, 75205 Paris Cedex 13, France. Phone: +331 5727 8434; Fax: +331 5727 8372 E-mail: petitjean.chiral%x%gmail.com (preferred), michel.petitjean%x%univ-paris-diderot.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html 2011/2/8 Emmanuel AUBERT emmanuel.aubert#%#crm2.uhp-nancy.fr : > > Sent to CCL by: "Emmanuel  AUBERT" [emmanuel.aubert]~[crm2.uhp-nancy.fr] > Dear CCL Subscribers, > I'm looking for some software solution to calculate the volume within molecular cages. Of course their are some issues, for example how to define the surface (eg. vdw / solvent accessible etc) and/or partitionning of the interior & exterior volume. > May you recommand me softwares that do such calculations ? > > Best regards, > Emmanuel. > From owner-chemistry@ccl.net Tue Feb 8 16:15:01 2011 From: "Martin Korth mkorth{=}muenster.de" To: CCL Subject: CCL: PM6-DH+ added to MOPAC2009 Message-Id: <-43915-110208152017-28504-NWNTFH34voZ5sO6eL7LqHA~~server.ccl.net> X-Original-From: Martin Korth Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Tue, 08 Feb 2011 21:19:36 +0100 MIME-Version: 1.0 Sent to CCL by: Martin Korth [mkorth.:.muenster.de] Thanks a lot to Jimmy Stewart for the announcement, just a short addition: -DH+ is not correcting a small error in -DH2 - it is a conceptually different empirical correction approach for the underestimation of h-bond interaction energies in semiempirical QM methods (AM1, PM6, OM3), SCC-DFTB and also several force fields. Instead of relying on a force field type bond definition (which breaks down e.g. in the case of proton transfer), hydrogen bonds are now treated as an interaction term between acceptor and donor atoms, �weighted� by a function of the position of H atoms between them, and multiplied with a damping function to correct the short- and long-range behavior. This has several advantages over DH2, like transferability, less parameters, and the mentioned gradient issue. More details can be found here: DH+ -> Korth, JCTC, 2010, 6, 3808 DH2 -> Korth et al. JCTC, 2010, 6, 344 Best wishes & thanks again & sorry for advertising, Martin > Sent to CCL by: Jimmy Stewart [MrMOPAC a att.net] > > Martin Korth's PM6-DH+ method to improve the accuracy of prediction of > intermolecular interactions has been added to MOPAC2009. > > For details, please see http://openmopac.net/manual/PM6_dh_plus.html > > This method corrects a small error in PM6-DH2, an accurate method for > predicting intermolecular interaction energies and geometries, which > made geometry optimization slower than it should be. > > For information on PM6-DH2, see http://openmopac.net/manual/PM6_dh2.html > > > ( * * ) > .-----------------oOOo----(_)----oOOo--------------------------------------. > > | James J. P. Stewart | | > | Stewart Computational Chemistry | E-mail: MrMOPAC*OpenMOPAC.net | > | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | > | Colorado Springs CO 80921-2512 | http://openmopac.net/ | > | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| > | .ooo0 | Phone: USA +(719) 488-9416 | > | ( ) Oooo.| | > .-----------------------\ (----( )---------------------------------------. > \_) ) / > (_/http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/-- Dr. Martin Korth Cavendish Laboratory University of Cambridge http://www.tcm.phy.cam.ac.uk/~mk642 mk642]-[cam.ac.uk From owner-chemistry@ccl.net Tue Feb 8 16:50:01 2011 From: "Tijesunimi John Odebode tijesunimi!=!yahoo.com" To: CCL Subject: CCL:G: Electron density on molden Message-Id: <-43916-110208161546-28742-asPbM5nngXjsS4BM1QjWLQ{:}server.ccl.net> X-Original-From: "Tijesunimi John Odebode" Date: Tue, 8 Feb 2011 16:15:41 -0500 Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi=-=yahoo.com] How do I view electron densities on molden. I ran a gaussian job on a molecule. I would like to see atom positions,bonding, and my molecule's shape and size. Thanks a lot for your help. I would also like to view the HOMO and LUMO energies. Tijesunimi Odebode From owner-chemistry@ccl.net Tue Feb 8 19:04:01 2011 From: "Martin Korth martin.korth###gmail.com" To: CCL Subject: CCL: PM6-DH+ added to MOPAC2009 Message-Id: <-43917-110208151619-18317-McAE+cC9uK+BECo5KzrWHQ|*|server.ccl.net> X-Original-From: Martin Korth Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 08 Feb 2011 21:15:57 +0100 MIME-Version: 1.0 Sent to CCL by: Martin Korth [martin.korth]_[gmail.com] Thanks a lot to Jimmy Stewart for the announcement, just a short addition: -DH+ is not correcting a small error in -DH2 - it is a conceptually different empirical correction approach for the underestimation of h-bond interaction energies in semiempirical QM methods (AM1, PM6, OM3), SCC-DFTB and also several force fields. Instead of relying on a force field type bond definition (which breaks down e.g. in the case of proton transfer), hydrogen bonds are now treated as an interaction term between acceptor and donor atoms, “weighted” by a function of the position of H atoms between them, and multiplied with a damping function to correct the short- and long-range behavior. This has several advantages over DH2, like transferability, less parameters, and the mentioned gradient issue. More details can be found here: DH+ -> Korth, JCTC, 2010, 6, 3808 DH2 -> Korth et al. JCTC, 2010, 6, 344 Best wishes & thanks again & sorry for advertising, Martin > Sent to CCL by: Jimmy Stewart [MrMOPAC a att.net] > > Martin Korth's PM6-DH+ method to improve the accuracy of prediction of > intermolecular interactions has been added to MOPAC2009. > > For details, please see http://openmopac.net/manual/PM6_dh_plus.html > > This method corrects a small error in PM6-DH2, an accurate method for > predicting intermolecular interaction energies and geometries, which > made geometry optimization slower than it should be. > > For information on PM6-DH2, see http://openmopac.net/manual/PM6_dh2.html > > > ( * * ) > .-----------------oOOo----(_)----oOOo--------------------------------------. > > | James J. P. Stewart | | > | Stewart Computational Chemistry | E-mail: MrMOPAC*OpenMOPAC.net | > | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | > | Colorado Springs CO 80921-2512 | http://openmopac.net/ | > | USA | SKYPE: Jimmy.Stewart2 GMT 1500 - 0200| > | .ooo0 | Phone: USA +(719) 488-9416 | > | ( ) Oooo.| | > .-----------------------\ (----( )---------------------------------------. > \_) ) / > (_/http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/-- Dr. Martin Korth Max-Planck-Institut fur Kohlenforschung E-mail: korth _ mpi-muelheim.mpg.de From owner-chemistry@ccl.net Tue Feb 8 19:39:01 2011 From: "Eduard Matito ematito]^[gmail.com" To: CCL Subject: CCL:G: Electron density on molden Message-Id: <-43918-110208173417-15703-bTXbk1GmsQF8sskol5MgtA . server.ccl.net> X-Original-From: Eduard Matito Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Tue, 8 Feb 2011 23:34:02 +0100 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Eduard Matito [ematito _ gmail.com] http://www.cmbi.ru.nl/molden/gauss.html On Feb 8, 2011, at 10:15 PM, Tijesunimi John Odebode tijesunimi!=! yahoo.com wrote: > > Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi=-=yahoo.com] > How do I view electron densities on molden. I ran a gaussian job on > a molecule. I would like to see atom positions,bonding, and my > molecule's shape and size. Thanks a lot for your help. I would also > like to view the HOMO and LUMO energies. > > Tijesunimi Odebode > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > -- Eduard Matito Postdoctoral researcher Institute of Physics University of Szczecin Wielkopolska 15 70451 Szczecin (Poland) Phone: +48914441436 http://ematito.webs.com From owner-chemistry@ccl.net Tue Feb 8 20:13:00 2011 From: "Wojciech Kolodziejczyk dziecial(!)icnanotox.org" To: CCL Subject: CCL: Electron density on molden Message-Id: <-43919-110208194135-18098-46SE5f8Q5QZTUXYuIMsitw-$-server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 9 Feb 2011 01:41:27 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial/a\icnanotox.org] Hi, You have to generate cube to see electron density, HOMO, LUMO. Then you have to read it into MOLDEN. To generate cube you have to transfer checkpoint file *.chk into formatted checkpoint file *.fchk. After that use cubgen programm to generate cube. Read it into MOLDEN and you will have everything you need. W. From owner-chemistry@ccl.net Tue Feb 8 22:13:01 2011 From: "mi yang agri_chemist(0)yahoo.com" To: CCL Subject: CCL: different symmetries of FMO in output and chk files Message-Id: <-43920-110208221103-7617-9Mn8eBeOvKthsqLZDbviHw]|[server.ccl.net> X-Original-From: "mi yang" Date: Tue, 8 Feb 2011 22:11:02 -0500 Sent to CCL by: "mi yang" [agri_chemist++yahoo.com] Dear colleagues, I am dealing with chemical system having C3v symmetry like a plate. Although in output file its shows the C3v point group but when I tried to make its Frontier Molecular orbitals in GaussView these always come out in Cs symmetry. I have re-optimized the structure and tried several ways but in vain. Any suggestion to get FMO in same symmetry as in output file. I am using G09 and DFT method. Any helpful suggestion will be encouraging! Mr.Mi a part from output file: Alpha occ. eigenvalues -- -0.48784 -0.48784 -0.46675 -0.44940 -0.44691 Alpha occ. eigenvalues -- -0.44690 -0.44242 -0.44242 -0.43899 -0.43899 Alpha occ. eigenvalues -- -0.41038 -0.40828 -0.39120 -0.39120 -0.38593 Alpha occ. eigenvalues -- -0.37357 -0.35441 -0.35419 -0.35418 -0.34288 Alpha occ. eigenvalues -- -0.34287 -0.32547 -0.32547 -0.28832 -0.27704 Alpha occ. eigenvalues -- -0.27704 -0.23662 -0.21098 -0.21097 Alpha virt. eigenvalues -- -0.03768 -0.03767 -0.03728 0.00683 0.00683 Alpha virt. eigenvalues -- 0.04035 0.05491 0.05835 0.05836 0.06365 Alpha virt. eigenvalues -- 0.06365 0.08320 0.09521 0.09521 0.10413 Alpha virt. eigenvalues -- 0.11858 0.12443 0.12443 0.13176 0.13177 Alpha virt. eigenvalues -- 0.17000 0.17000 0.17742 0.18838 0.19880 \#p b3lyp/6-311g(d) polar=analytic nosymm test\\Title Card Required\\0,1\C ,0,-1.408554,0.013779,-0.693819\C,0,0.71621,1.212954,-0.693819\C,0,0.6 92344,-1.226733,-0.693819\C,0,-0.71621,1.212954,-0.693819\C,0,1.408554 ,0.013779,-0.693819\C,0,-0.692344,-1.226733,-0.693819\C,0,-1.212199,2. 359685,-0.069039\C,0,2.649646,-0.130047,-0.069039\C,0,-1.437447,-2.229 637,-0.069039\C,0,0.,3.295111,0.186393\C,0,2.85365,-1.647556,0.186393\ C,0,-2.85365,-1.647556,0.186393\C,0,1.212199,2.359685,-0.069039\C,0,1. 437447,-2.229637,-0.069039\C,0,-2.649646,-0.130047,-0.069039\C,0,2.507 054,2.272296,0.446881\C,0,0.714339,-3.307321,0.446881\C,0,-3.221393,1. 035025,0.446881\C,0,3.221393,1.035025,0.446881\C,0,-0.714339,-3.307321 ,0.446881\C,0,-2.507054,2.272296,0.446881\H,0,0.,3.688705,1.206282\H,0 ,3.194512,-1.844352,1.206282\H,0,-3.194512,-1.844352,1.206282\H, 0,0.,4 .160611,-0.487291\H,0,3.603195,-2.080306,-0.487291\H,0,-3.603195,-2.08 0306,-0.487291\H,0,2.952936,3.109228,0.977189\H,0,1.216203,-4.111931,0 .977189\H,0,-4.169138,1.002703,0.977189\H,0,4.169138,1.002703,0.977189 \H,0,-1.216203,-4.111931,0.977189\H,0,-2.952936,3.109228,0.977189\\Ver sion=AM64L-G09RevA.02\HF=-807.5873872\RMSD=6.825e-09\Dipole=0.,-0.0000 201,0.9889751\Polar=272.6983144,0.,272.7016946,0.,0.0016419,110.797517 9\HyperPolar=0.,-66.4222618,0.,66.3907597,78.7765546,0.,78.7714524,0., -0.0033505,70.8747214\Quadrupole=2.8881437,2.8873016,-5.7754453,0.,0., 0.0002\PG=C03V [3SGV(C1H2),X(C18H6)]\\ .