From owner-chemistry@ccl.net Tue Sep 16 13:26:01 2008 From: "Carlos Simmerling carlos.simmerling- -gmail.com" To: CCL Subject: CCL: Spring 2009 ACS/CCG Excellence Student Travel Award - Oct 5 Deadline Message-Id: <-37747-080916132253-5263-ToDF8qd/JJIzbJl17rGD5w^^^server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Tue, 16 Sep 2008 13:22:49 -0400 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling[*]gmail.com] Five $1,150 ACS/CCG Excellence Student Travel Award Stipends Available for the Spring 2009 Salt Lake City ACS National Meeting The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session. The awardees are chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students of the Americas (North, South or Central) are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors. To apply for an award for the ACS National Meeting in Salt Lake City, Utah, March 22-26, 2009, an extended abstract of the work (no more than 2 pages), a two page CV along with a letter of support from the research advisor, and a personal statement (no more than 1 page) should be sent as pdf or text files to carlos.simmerling^^^gmail.com IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 9AM EASTERN TIME ON OCTOBER 6, 2008. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 8, 2008, please contact the organizer immediately by telephone (see below). In addition, you must submit your normal poster abstract to the "Chemical Computing Group Excellence Award" symposium on the OASYS system (the COMP OASYS deadline is October 20, 2008 for the Salt Lake City ACS Meeting). More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-384-9248 carlos.simmerling^^^gmail.com From owner-chemistry@ccl.net Tue Sep 16 14:01:01 2008 From: "Carlos Simmerling carlos.simmerling,gmail.com" To: CCL Subject: CCL: HP Outstanding Junior Faculty Awards in Computational Chemistry Message-Id: <-37748-080916132501-6608-qg7wiMGDx65Y0TFj817OWw(!)server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Tue, 16 Sep 2008 13:24:57 -0400 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling[]gmail.com] The HP Outstanding Junior Faculty Award program provides $1,000 to each of four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for HP Outstanding Junior Faculty Awards are invited from all current tenure-track junior faculty who are members of ACS and the ACS Division of Computers in Chemistry. Postdoctoral researchers in transition to faculty appointments may also be considered. Selection criteria will include the novelty and importance of the work to be presented, as well as the level of Departmental support as indicated by a letter of support by the Chair or Chair designee. To apply for an award for the ACS National Meeting in Salt Lake City, Utah, March 22-26, 2009, an extended abstract of the work (no more than 2 pages), a CV and the letter of departmental support should be sent as pdf or text files to carlos.simmerling,gmail.com IMPORTANT: APPLICATION MATERIALS MUST BE RECEIVED BY 9AM EASTERN TIME ON OCTOBER 6, 2008. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by October 8, 2008, please contact the organizer immediately by telephone (see below). In addition, you must submit your normal abstract to the "HP Outstanding Junior Faculty Award" symposium on the OASYS system (the COMP OASYS deadline is October 20, 2008 for the Salt Lake City ACS Meeting). Note that this is an abstract for the poster presentation. We also suggest that HP award applicants submit a separate abstract to OASYS for an oral presentation, in addition to their poster abstract in the HP award section (note that acceptance into the oral sessions is not guaranteed). More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-384-9248 carlos.simmerling,gmail.com From owner-chemistry@ccl.net Tue Sep 16 14:36:01 2008 From: "Dr. Bruno Catalanotti brucatal.],[.unina.it" To: CCL Subject: CCL: PM6 tetrahydrofuran conformation Message-Id: <-37749-080916123718-14481-ToW7aZkBYRBO6a+hZLMqdQ],[server.ccl.net> X-Original-From: "Dr. Bruno Catalanotti" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0030_01C91827.3D12E750" Date: Tue, 16 Sep 2008 18:08:35 +0200 MIME-Version: 1.0 Sent to CCL by: "Dr. Bruno Catalanotti" [brucatal]_[unina.it] This is a multi-part message in MIME format. ------=_NextPart_000_0030_01C91827.3D12E750 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello all, I am using PM6 (mopac 2007) to optimize conformations resulting from a conformational search on a complex molecule containing a three rings spyro system (5-5-6). The three rings are THF-THF-pyran. I am wondering why PM6 gives only results with THFs owning the CH2 on the same plane (all H eclipsed), and it never gives conformations with staggered hydrogens. AM1 gives same effect on the THF rings. The optimization of the staggered MM minimum of THF gives a planar conformation, as well as my spyro systems. Geometries of reference data report THF with a planar conformation. Analysis of the Cambridge Structural Database, highlighted a number of similar THF containing spyro systems, all bearing a staggered conformation, in both THF moiety. I also proved to optimize a crystal structure with staggered conformation, and PM6 tends to planarize THF, but the result still present a little staggering. Shall I consider PM6 results suitable to analyze conformational behaviour? Thank you very much for your help Bruno **************************************************************************** ** Bruno Catalanotti, PhD Staff Researcher -Computer Aided Drug Design Department of Natural Product Chemistry School of Pharmacy - University of Napoli "Federico II" Via D. Montesano,49 Napoli - Italy tel: 0039-081678551/081678544 fax: 0039-081678552 email: brucatal unina.it Web: www.docenti.unina.it/docenti/web/index.php?id_prof=1301 **************************************************************************** ** ------=_NextPart_000_0030_01C91827.3D12E750 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello all,

I am using PM6 (mopac 2007) to optimize = conformations resulting from a conformational search on a complex molecule containing = a three rings spyro system (5-5-6).

The three rings are = THF-THF-pyran.

I am wondering why PM6 gives only results with = THFs owning the CH2 on the same plane (all H eclipsed), and it never gives conformations with staggered  hydrogens. AM1 gives same effect on = the THF rings. The optimization of the staggered MM minimum of THF gives a = planar conformation, as well as my spyro systems. Geometries of reference data = report THF with a planar conformation.

Analysis of the Cambridge Structural Database, highlighted a number of similar THF containing spyro systems, all = bearing a staggered conformation, in both THF moiety. I also proved to optimize a = crystal structure with staggered conformation, and PM6 tends to planarize THF, = but the result still present a little staggering. =  

Shall I consider  PM6 results suitable to analyze conformational behaviour?

 

Thank you very much for your = help

Bruno

 

 

***********************************************= *******************************

    Bruno Catalanotti, PhD           &nbs= p;            = ;            =             &= nbsp;           &n= bsp;      

    Staff Researcher -Computer = Aided Drug Design           &= nbsp;      

    Department of   = Natural Product Chemistry          &nbs= p;            = ;            =    

    School of Pharmacy - = University of Napoli "Federico II"             &= nbsp;           &n= bsp;       
    Via D. Montesano,49             &= nbsp;           
    Napoli - Italy             &= nbsp;           &n= bsp;         
    tel: 0039-081678551/081678544             &= nbsp;      

    fax: 0039-081678552             &= nbsp;         
            &= nbsp;           &n= bsp;           &nb= sp;           &nbs= p;           

    email: brucatal = unina.it             &= nbsp;         

    Web: www.docenti.unina.it/docenti/web/index.php?id_prof=3D1301  = ;    

***********************************************= *******************************

 

------=_NextPart_000_0030_01C91827.3D12E750-- From owner-chemistry@ccl.net Tue Sep 16 15:13:01 2008 From: "Jan Labanowski janl a speakeasy.net" To: CCL Subject: CCL: CCL operates on a portable generator at this moment Message-Id: <-37750-080916134943-22574-v3iabS/6xtj6//Kasl0B9Q.:.server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 16 Sep 2008 13:49:25 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl..speakeasy.net] Dear CCL, I am sorry for the outage of CCL... About 3pm EDT (NY Time) on Sunday I took my kid to a practice North of=20 Columbus. Once we arrived, out of the blue (no warnings, no nothing)=20 the trees started to fall down and I had a hard time keeping my car on=20 the road. I arrived home at 5pm and the power was out. We are talking=20 Sunday afternoon here... Everything is closed... Most crews are away to save victims of Ike in the South. Supposedly nobody knew that this thing will happen, and heavy wind warnings were issued at about that time when it happened. They did not have such thing in Central Ohio supposedly for over 40 years. I personally do not remember the power outage that lasted more than couple hours. In most of the City where the power lines are above the ground the electricity is gone. Most of the gas stations on Sunday evening were out of business since they were out of power. You can see up to date information at: http://www.aepohio.com/News/outages/default.asp Next morning (Monday) the generators were sold out within 15 minutes > from the moment the stores were opened. I also heard that they did not have many of them left in Ohio, since they moved them a few days ago to the South where they are in short supply. There is a State=20 of Emergency in Ohio, the Schools are closed, etc. Luckily, I cut my old decaying oak tree last summer. If I waited longer, it would be now on my roof. The estimate is that they will fix the power in a week. They are doing a good job, and numbers at the site given above were much higher than they are now. I managed to get the generator (not the nice silent one, but the noisy large monster) and the CCL runs out on it at this moment. Knowing my luck, I hoped that after I buy the damned generatorm, the power will be back up when I park in my driveway, but so far I was proven wrong. My network connection was also out until about noon on Monday (I could check it using an inverter in my car) but now it works OK. Keep your fingers crossed... Jan Your CCL keeper... From owner-chemistry@ccl.net Tue Sep 16 15:46:01 2008 From: "Sujata Guha sguha[]tnstate.edu" To: CCL Subject: CCL: extrapolation to CBS limit Message-Id: <-37751-080916141105-8066-1g1LdBlo7hTT2MPtSdR8rA|,|server.ccl.net> X-Original-From: "Sujata Guha" Date: Tue, 16 Sep 2008 14:11:01 -0400 Sent to CCL by: "Sujata Guha" [sguha-*-tnstate.edu] I have performed energy computations for a molecule at the CCSD(T)/cc-pVnZ (where n=D,T,Q,5)and CCSD(T)/aug-cc-pVnZ (where n=D,T,Q,5) theory levels. I'm trying to extrapolate the energies to the CBS limit for n=2-5 and am not sure of the exact procedure. I'm trying to use the equation E(X) = E(CBS) + Bexp-(X-1) + Cexp-(X-1)2. What values of B and C should I use and how would I get an energy value for n=2-5? Sorry if the question sounds basic - it is my first time to try this method of extrapolation. Any information will be much appreciated. Thank you. From owner-chemistry@ccl.net Tue Sep 16 16:20:01 2008 From: "Orlin Blajiev Orlin.Blajiev::vub.ac.be" To: CCL Subject: CCL: readradii problems Message-Id: <-37752-080916122305-7929-vcTZEDKhWLqd55fr9YW1UQ]~[server.ccl.net> X-Original-From: Orlin Blajiev Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 16 Sep 2008 10:46:34 +0200 MIME-Version: 1.0 Sent to CCL by: Orlin Blajiev [Orlin.Blajiev__vub.ac.be] Hi everybody, I have consistent problems with the readradii functionality. Thus my definition is as follows: (This is the end of the charge block 4.087868512 -4.087868512 0.000000000 0.0 6.131802768 -2.043934256 0.000000000 0.0 ag 2.0 c 1.7 s 1.85 n 1.55 h 1.20 0amtd.wfn --Link1-- %chk=0amtd.chk AND I am all the time getting: Unrecognized radius type IVDTyp= 4. Error termination via Lnk1e in /usr/l Thanks for any help. Orlin From owner-chemistry@ccl.net Tue Sep 16 16:59:00 2008 From: "Anuradha Mittal anuradha.mittal,+,gmail.com" To: CCL Subject: CCL: positive scores with amberdock Message-Id: <-37753-080916144835-10376-9RcC0W859CjylMy+pE63nw]_[server.ccl.net> X-Original-From: "Anuradha Mittal" Content-Type: multipart/alternative; boundary="----=_Part_183778_8850275.1221590904682" Date: Tue, 16 Sep 2008 13:48:24 -0500 MIME-Version: 1.0 Sent to CCL by: "Anuradha Mittal" [anuradha.mittal(_)gmail.com] ------=_Part_183778_8850275.1221590904682 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all, I am carrying out amberdock recoring calculations on a set of ligands. There are 2 waters in my system, out of which one is in the ligand binding site. I am getting positive amber score for all the ligands. However if I remove the water molecules all scores are negative. Below are the amber scores with and without water just to give an idea: Keeping both waters: 38.566 Keeping active site water: 40.36 Keeping non active site water: 39.66 No waters: -29.2 There is not much change in receptor energy in all the cases. But complex energy varies a lot. Any suggestions will be much appreciated. Thanks Anu Hi all, ------=_Part_183778_8850275.1221590904682 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline


Hi all,

I am carrying out amberdock recoring calculations on a set of ligands. There are 2 waters in my system, out of which one is in the ligand binding site.

I am getting positive amber score for all the ligands. However if I remove the water molecules all scores are negative.

Below are the amber scores with and without water just to give an idea:

Keeping both waters: 38.566
Keeping active site water: 40.36
Keeping non active site water: 39.66
No waters: -29.2

There is not much change in receptor energy in all the cases. But complex energy varies a lot. 

Any suggestions will be much appreciated.

Thanks

Anu
Hi all,




------=_Part_183778_8850275.1221590904682-- From owner-chemistry@ccl.net Tue Sep 16 17:31:00 2008 From: "Ol Ga eurisco1[A]pochta.ru" To: CCL Subject: CCL: PM6 tetrahydrofuran conformation Message-Id: <-37754-080916155033-12665-HaamKafta64er9bmmaUKig() server.ccl.net> X-Original-From: "Ol Ga" Date: Tue, 16 Sep 2008 15:50:29 -0400 Sent to CCL by: "Ol Ga" [eurisco1 .. pochta.ru] Dear Dr. Bruno Catalanotti, MM gives very fast staggered conformation of THF. For instance, I have checked UFF, MMFF94, Ghemical. I am not a specialist in MM. I got by DFT the staggered conformation of THF close to mentioned above force fields. I used DFT, e.g. I optimized THF from plane geometry on the level bp86/6-311++g**, and got also staggered conformation of THF C 0.01905100 0.00881100 -0.01151100 O -0.00446300 0.08961000 1.42081400 C 1.37197200 -0.00785600 1.81845000 C 2.01025900 -1.06517100 0.88315100 C 1.04972900 -1.09157100 -0.34441600 H -1.00401300 -0.21161700 -0.34883000 H 0.33194200 0.98458200 -0.44040400 H 1.86944700 0.97694600 1.69391000 H 1.39037800 -0.27762400 2.88419900 H 3.03899100 -0.78899200 0.60548300 H 2.04990800 -2.05066100 1.37046100 H 1.56927800 -0.89527700 -1.29473000 H 0.55446600 -2.07059500 -0.42900000 first freq 26 cm-1 There are other detailed study of conformations THF. Please, see the references below. THF is staggered V. M. Rayon and J. A. Sordo, Pseudorotation motion in tetrahydrofuran: An ab initio study, J. Chem. Phys. 122, 204303 (2005) Meyer et al., Pseudorotation pathway and equilibrium structure from the rotational spectrum of jet-cooled tetrahydrofuran J. Chem. Phys., Vol. 111, No. 17, 1 November 1999 Sincerely, Ol Ga ----- Original Message ----- >From: Dr. Bruno Catalanotti brucatal.#%#.unina.it >To: Ga, Ol Sent: Tuesday, September 16, 2008 8:08 PM Subject: CCL: PM6 tetrahydrofuran conformation >Hello all, >I am using PM6 (mopac 2007) to optimize conformations resulting from a >conformational search on a complex molecule containing a three rings spyro >system (5-5-6). The three rings are THF-THF-pyran. >I am wondering why PM6 gives only results with THFs owning the CH2 on the >same plane (all H eclipsed), and it never gives conformations with >staggered hydrogens. AM1 gives same effect on the THF rings. The >optimization of the staggered MM minimum of THF gives a planar >conformation, as well as my spyro systems. Geometries of reference data >report THF with a planar conformation. Analysis of the Cambridge Structural Database, highlighted a number of similar THF containing spyro systems, all bearing a staggered conformation, in both THF moiety. I also proved to optimize a crystal structure with staggered conformation, and PM6 tends to planarize THF, but the result still present a little staggering. Shall I consider PM6 results suitable to analyze conformational behaviour? >Thank you very much for your help >Bruno From owner-chemistry@ccl.net Tue Sep 16 18:07:01 2008 From: "amine amine m-22 a hotmail.fr" To: CCL Subject: CCL: bondAtomProblem Message-Id: <-37755-080916171415-21502-bGPL7hcygXq72fXhx+mVww:server.ccl.net> X-Original-From: "amine amine" Date: Tue, 16 Sep 2008 17:14:10 -0400 Sent to CCL by: "amine amine" [m-22||hotmail.fr] Hi, This is my pdb file and i recive: Bond: Maximum coordination exceeded on .R.A -- setting atoms pert=true overrides default limits ATOMS NOT BONDED: .R.A .R.A !FATAL ERROR---------------------------------------- !FATAL: In file [atom.c], line 444 !FATAL: Message: bondAtomProblem found ! !ABORTING. when i make loadpdb file.pdb into leap in amber10, What's the wrong ------------------------------------------------------------ ATOM 1 O1 MOL 1 0.483 3.644 -6.151 ATOM 2 H2 MOL 1 0.276 2.895 -6.696 ATOM 3 C3 MOL 1 0.521 3.200 -4.826 ATOM 4 H4 MOL 1 1.164 2.302 -4.726 ATOM 5 H5 MOL 1 1.014 4.038 -4.297 ATOM 6 C6 MOL 1 -0.859 2.900 -4.197 ATOM 7 O7 MOL 1 -1.505 4.168 -4.052 ATOM 8 H8 MOL 1 -0.676 2.470 -3.180 ATOM 9 C9 MOL 1 -1.725 1.910 -5.020 ATOM 10 O10 MOL 1 -1.106 0.628 -4.921 ATOM 11 H11 MOL 1 -1.810 2.237 -6.089 ATOM 12 C12 MOL 1 -3.144 1.783 -4.392 ATOM 13 O13 MOL 1 -4.022 1.056 -5.224 ATOM 14 H14 MOL 1 -3.597 0.222 -5.428 ATOM 15 H15 MOL 1 -3.083 1.278 -3.396 ATOM 16 C16 MOL 1 -3.763 3.196 -4.243 ATOM 17 O17 MOL 1 -4.980 3.190 -3.523 ATOM 18 H18 MOL 1 -5.519 2.506 -3.900 ATOM 19 H19 MOL 1 -3.963 3.633 -5.254 ATOM 20 C20 MOL 1 -2.788 4.146 -3.489 ATOM 21 H21 MOL 1 -3.112 5.214 -3.554 ATOM 22 O22 MOL 1 -2.561 3.717 -2.162 ATOM 23 C23 MOL 1 -2.883 4.658 -1.137 ATOM 24 C24 MOL 1 -1.587 4.924 -0.325 ATOM 25 O25 MOL 1 -1.857 5.671 0.865 ATOM 26 C26 MOL 1 -0.518 5.734 -1.094 ATOM 27 O27 MOL 1 -0.952 6.968 -1.588 ATOM 28 H28 MOL 1 -1.536 6.794 -2.317 ATOM 29 H29 MOL 1 0.312 6.017 -0.420 ATOM 30 H30 MOL 1 -0.103 5.104 -1.907 ATOM 31 H31 MOL 1 -1.124 3.946 -0.040 ATOM 32 H32 MOL 1 -3.288 5.608 -1.572 ATOM 33 C33 MOL 1 -3.960 3.983 -0.239 ATOM 34 O34 MOL 1 -5.215 3.926 -0.882 ATOM 35 H35 MOL 1 -5.077 3.534 -1.746 ATOM 36 H36 MOL 1 -3.643 2.945 0.032 ATOM 37 C37 MOL 1 -4.170 4.832 1.041 ATOM 38 O38 MOL 1 -4.996 4.196 1.996 ATOM 39 H39 MOL 1 -5.755 3.869 1.530 ATOM 40 H40 MOL 1 -4.642 5.811 0.776 ATOM 41 C41 MOL 1 -2.808 5.122 1.736 ATOM 42 H42 MOL 1 -2.901 5.902 2.531 ATOM 43 O43 MOL 1 -2.196 3.935 2.195 ATOM 44 C44 MOL 1 -1.874 3.900 3.585 ATOM 45 C45 MOL 1 -2.675 2.712 4.195 ATOM 46 C46 MOL 1 -2.183 2.455 5.642 ATOM 47 O47 MOL 1 -2.733 1.283 6.208 ATOM 48 H48 MOL 1 -3.668 1.315 6.047 ATOM 49 H49 MOL 1 -2.459 3.317 6.299 ATOM 50 O50 MOL 1 -4.052 3.007 4.291 ATOM 51 H51 MOL 1 -4.343 3.298 3.425 ATOM 52 H52 MOL 1 -2.542 1.793 3.571 ATOM 53 H53 MOL 1 -2.165 4.856 4.092 ATOM 54 C54 MOL 1 -0.349 3.644 3.705 ATOM 55 C55 MOL 1 0.527 4.842 3.267 ATOM 56 O56 MOL 1 0.238 6.050 3.908 ATOM 57 H57 MOL 1 -0.576 6.377 3.546 ATOM 58 H58 MOL 1 1.585 4.666 3.534 ATOM 59 H59 MOL 1 0.462 4.951 2.165 ATOM 60 H60 MOL 1 -0.069 2.774 3.060 ATOM 61 O61 MOL 1 0.033 3.359 5.056 ATOM 62 C62 MOL 1 -0.636 2.295 5.674 ATOM 63 H63 MOL 1 -0.235 2.314 6.716 ATOM 64 O64 MOL 1 -0.218 1.166 4.938 ATOM 65 C65 MOL 1 0.558 0.201 5.647 ATOM 66 C66 MOL 1 -0.237 -1.138 5.592 ATOM 67 C67 MOL 1 0.666 -2.288 6.105 ATOM 68 O68 MOL 1 0.085 -3.565 5.925 ATOM 69 H69 MOL 1 -0.798 -3.515 6.263 ATOM 70 H70 MOL 1 0.874 -2.154 7.196 ATOM 71 O71 MOL 1 -1.369 -1.120 6.443 ATOM 72 H72 MOL 1 -1.862 -0.322 6.248 ATOM 73 H73 MOL 1 -0.572 -1.345 4.544 ATOM 74 H74 MOL 1 0.715 0.508 6.714 ATOM 75 C75 MOL 1 1.910 0.063 4.898 ATOM 76 C76 MOL 1 2.836 1.293 5.044 ATOM 77 O77 MOL 1 3.114 1.670 6.361 ATOM 78 H78 MOL 1 2.331 2.078 6.712 ATOM 79 H79 MOL 1 2.406 2.139 4.470 ATOM 80 H80 MOL 1 3.839 1.073 4.633 ATOM 81 H81 MOL 1 1.714 -0.078 3.806 ATOM 82 O82 MOL 1 2.669 -1.052 5.377 ATOM 83 C83 MOL 1 2.025 -2.295 5.345 ATOM 84 H84 MOL 1 2.769 -2.978 5.823 ATOM 85 O85 MOL 1 1.845 -2.547 3.967 ATOM 86 C86 MOL 1 2.568 -3.657 3.436 ATOM 87 C87 MOL 1 1.509 -4.656 2.886 ATOM 88 C88 MOL 1 2.225 -5.760 2.069 ATOM 89 O89 MOL 1 1.325 -6.616 1.394 ATOM 90 H90 MOL 1 0.677 -6.890 2.031 ATOM 91 H91 MOL 1 2.856 -6.388 2.746 ATOM 92 O92 MOL 1 0.821 -5.315 3.927 ATOM 93 H93 MOL 1 0.494 -4.642 4.525 ATOM 94 H94 MOL 1 0.766 -4.119 2.244 ATOM 95 H95 MOL 1 3.186 -4.155 4.228 ATOM 96 C96 MOL 1 3.461 -3.122 2.285 ATOM 97 C97 MOL 1 4.645 -2.250 2.762 ATOM 98 O98 MOL 1 5.480 -2.852 3.708 ATOM 99 H99 MOL 1 5.009 -2.868 4.534 ATOM 100 H100MOL 1 5.334 -2.040 1.923 ATOM 101 H101MOL 1 4.252 -1.282 3.137 ATOM 102 H102MOL 1 2.840 -2.494 1.598 ATOM 103 O103MOL 1 4.045 -4.189 1.530 ATOM 104 C104MOL 1 3.152 -5.125 0.991 ATOM 105 H105MOL 1 3.827 -5.882 0.524 ATOM 106 O106MOL 1 2.419 -4.374 0.047 ATOM 107 C107MOL 1 2.557 -4.769 -1.318 ATOM 108 C108MOL 1 1.134 -5.156 -1.819 ATOM 109 C109MOL 1 1.171 -5.360 -3.355 ATOM 110 O110MOL 1 -0.114 -5.536 -3.919 ATOM 111 H111MOL 1 -0.566 -6.174 -3.381 ATOM 112 H112MOL 1 1.781 -6.265 -3.604 ATOM 113 O113MOL 1 0.700 -6.382 -1.272 ATOM 114 H114MOL 1 0.824 -6.334 -0.323 ATOM 115 H115MOL 1 0.398 -4.358 -1.551 ATOM 116 H116MOL 1 3.250 -5.643 -1.421 ATOM 117 C117MOL 1 3.083 -3.540 -2.106 ATOM 118 C118MOL 1 4.542 -3.152 -1.772 ATOM 119 O119MOL 1 5.471 -4.189 -1.890 ATOM 120 H120MOL 1 5.348 -4.767 -1.146 ATOM 121 H121MOL 1 4.917 -2.401 -2.492 ATOM 122 H122MOL 1 4.573 -2.703 -0.758 ATOM 123 H123MOL 1 2.440 -2.654 -1.877 ATOM 124 O124MOL 1 3.058 -3.778 -3.516 ATOM 125 C125MOL 1 1.818 -4.133 -4.062 ATOM 126 H126MOL 1 2.066 -4.351 -5.130 ATOM 127 O127MOL 1 1.035 -2.965 -3.913 ATOM 128 C128MOL 1 0.634 -2.336 -5.131 ATOM 129 H129MOL 1 1.030 -2.903 -6.020 ATOM 130 C130MOL 1 -0.921 -2.336 -5.131 ATOM 131 O131MOL 1 -1.436 -3.622 -5.404 ATOM 132 H132MOL 1 -1.037 -4.226 -4.776 ATOM 133 H133MOL 1 -1.307 -1.990 -4.139 ATOM 134 C134MOL 1 -1.441 -1.410 -6.258 ATOM 135 O135MOL 1 -2.842 -1.225 -6.217 ATOM 136 H136MOL 1 -3.232 -2.085 -6.123 ATOM 137 H137MOL 1 -1.180 -1.837 -7.258 ATOM 138 C138MOL 1 -0.787 -0.002 -6.144 ATOM 139 H139MOL 1 -1.003 0.635 -7.036 ATOM 140 O140MOL 1 0.612 -0.061 -6.129 ATOM 141 C141MOL 1 1.210 -0.894 -5.131 ATOM 142 H142MOL 1 1.050 -0.420 -4.131 ATOM 143 C143MOL 1 2.725 -0.877 -5.443 ATOM 144 H144MOL 1 3.101 0.156 -5.554 ATOM 145 H145MOL 1 3.274 -1.355 -4.606 ATOM 146 O146MOL 1 3.081 -1.477 -6.656 ATOM 147 H147MOL 1 2.665 -2.334 -6.676 CONECT 1 2 3 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 8 9 CONECT 7 6 20 CONECT 8 6 CONECT 9 6 10 11 12 CONECT 10 9 138 CONECT 11 9 CONECT 12 9 13 15 16 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 CONECT 16 12 17 19 20 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 CONECT 20 7 16 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 32 33 CONECT 24 23 25 26 31 CONECT 25 24 41 CONECT 26 24 27 29 30 CONECT 27 26 28 CONECT 28 27 CONECT 29 26 CONECT 30 26 CONECT 31 24 CONECT 32 23 CONECT 33 23 34 36 37 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 CONECT 37 33 38 40 41 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 CONECT 41 25 37 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 53 54 CONECT 45 44 46 50 52 CONECT 46 45 47 49 62 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 CONECT 50 45 51 CONECT 51 50 CONECT 52 45 CONECT 53 44 CONECT 54 44 55 60 61 CONECT 55 54 56 58 59 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 CONECT 59 55 CONECT 60 54 CONECT 61 54 62 CONECT 62 46 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 74 75 CONECT 66 65 67 71 73 CONECT 67 66 68 70 83 CONECT 68 67 69 CONECT 69 68 CONECT 70 67 CONECT 71 66 72 CONECT 72 71 CONECT 73 66 CONECT 74 65 CONECT 75 65 76 81 82 CONECT 76 75 77 79 80 CONECT 77 76 78 CONECT 78 77 CONECT 79 76 CONECT 80 76 CONECT 81 75 CONECT 82 75 83 CONECT 83 67 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 95 96 CONECT 87 86 88 92 94 CONECT 88 87 89 91 104 CONECT 89 88 90 CONECT 90 89 CONECT 91 88 CONECT 92 87 93 CONECT 93 92 CONECT 94 87 CONECT 95 86 CONECT 96 86 97 102 103 CONECT 97 96 98 100 101 CONECT 98 97 99 CONECT 99 98 CONECT 100 97 CONECT 101 97 CONECT 102 96 CONECT 103 96 104 CONECT 104 88 103 105 106 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 108 116 117 CONECT 108 107 109 113 115 CONECT 109 108 110 112 125 CONECT 110 109 111 CONECT 111 110 CONECT 112 109 CONECT 113 108 114 CONECT 114 113 CONECT 115 108 CONECT 116 107 CONECT 117 107 118 123 124 CONECT 118 117 119 121 122 CONECT 119 118 120 CONECT 120 119 CONECT 121 118 CONECT 122 118 CONECT 123 117 CONECT 124 117 125 CONECT 125 109 124 126 127 CONECT 126 125 CONECT 127 125 128 CONECT 128 127 129 130 141 CONECT 129 128 CONECT 130 128 131 133 134 CONECT 131 130 132 CONECT 132 131 CONECT 133 130 CONECT 134 130 135 137 138 CONECT 135 134 136 CONECT 136 135 CONECT 137 134 CONECT 138 10 134 139 140 CONECT 139 138 CONECT 140 138 141 CONECT 141 128 140 142 143 CONECT 142 141 CONECT 143 141 144 145 146 CONECT 144 143 CONECT 145 143 CONECT 146 143 147 CONECT 147 146 ------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue Sep 16 19:19:01 2008 From: "Jan Labanowski janl|speakeasy.net" To: CCL Subject: CCL: Again, about the CCL attached to a lawn mower... Message-Id: <-37756-080916191256-10648-XYVgB2RjeYZeuKEuwYdl4g{:}server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 16 Sep 2008 19:12:44 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl]![speakeasy.net] Dear CCL It is me again... My current experience with the generator that runs the CCL shows that this thing will run about 6 hours on a tank of gasoline (5 gallons). They advertised it as 9 hours, but they probably forgot to add that it is for the case when you do not attach anything to this thing and just run it to power your watch or just dry, for the fun of doing it. I am refilling it "on the run" (which is of course a big "No, No..."). But filling up this thing with gas during the night would be a challenge. Moreover, it is now hot like hell (if you believe in it, but you better believe in it, when you check the latest stock prices) and I am not sure if this device is made to run 24/7. Probably, theoretically, but... So, unless they fix the power by late evening today, I will be shutting down the computers for the night and restart the operation in the morning. Since messages that you send are queued on non-delivery for up to 4 days, if you send something to CCL when it is down, your machine should retry delivery and post it when CCL is past its nocturnal inactivity. Another option is to check if CCL home page ( http://www.ccl.net ) is up before posting. Sorry about it but I wish I could do more. Jan The part-time CCL keeper... From owner-chemistry@ccl.net Tue Sep 16 19:52:01 2008 From: "Johanna Jansen johanna.jansen]=[novartis.com" To: CCL Subject: CCL: COMP election reminder Message-Id: <-37757-080916171613-22703-NDzRbiU7D4lrrX9PUFvgUA[]server.ccl.net> X-Original-From: "Johanna Jansen" Date: Tue, 16 Sep 2008 17:16:09 -0400 Sent to CCL by: "Johanna Jansen" [johanna.jansen_._novartis.com] The Computers in Chemistry (COMP) Division of the ACS reminds its members to participate in our third electronic election ! Please take a few moments to read the biosketches of the candidates at http://www.acscomp.org/Division/officers/biographies2008.html The election is open to all registered members of the division. Please contact the COMP Secretary at elections : acscomp.org if you are a member and did not receive an invite on August 8, 2008. Please include your name and ACS membership number in your email. We will verify that you are on our registered member list. Once your membership is confirmed, you will receive the official invite with a link to vote from elections : acscomp.org. Please note that the election runs through September 18, 2008. We're looking forward to your participation ! Sincerely, Hanneke Jansen, Chair-Elect From owner-chemistry@ccl.net Tue Sep 16 20:26:00 2008 From: "Gustavo L.C. Moura gustavo|,|mercury.chem.pitt.edu" To: CCL Subject: CCL: Program for INDO/S calculations Message-Id: <-37758-080916192207-14858-EtCAPjz+f9WC7hfUeBdJ7w[#]server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Tue, 16 Sep 2008 19:22:03 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo ~~ mercury.chem.pitt.edu] Dear CCL Readers, I am looking for a program that performs INDO/S calculations and has the following specifications: 1- the program should be able to handle very large excitation windows in the CIS calculations. I have met serious problems with the program I am using right now. When I try to run calculations with large numbers of occupied/unoccupied orbitals the program simply refuses to perform the calculations. 2- the program should print the dipole moments of the excited states and the transition dipole moments between excited states. I want to calculate the nonlinear optical properties of organic molecules and I need these dipole moments in my calculations. Thank you very much in advance for your answers to my question. Sincerely yours, Dr. Gustavo L.C. Moura gustavo /at/ mercury.chem.pitt.edu