From chemistry-request@server.ccl.net Mon Nov 20 09:27:56 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA18022 for ; Mon, 20 Nov 2000 09:27:56 -0500 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA22936; Mon, 20 Nov 2000 09:27:37 -0500 (EST) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 20 Nov 2000 09:26:33 -0500 (Eastern Standard Time) Received: from lvlxch01.unitedcatalysts.com ([10.16.100.88]) by lvlmail.unitedcatalysts.com (PMDF V6.0-24 #41777) with ESMTP id <0G4B001H0UO6DI@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Mon, 20 Nov 2000 09:24:06 -0500 (EST) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <48D90RGG>; Mon, 20 Nov 2000 09:27:31 -0500 Content-return: allowed Date: Mon, 20 Nov 2000 09:27:26 -0500 From: "Shobe, Dave" Subject: intro to qspar To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6386C1@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset=iso-8859-1 I would like to teach myself QSPAR (quantitative structure/properties/activity relationships) and am looking for a "textbook" appropriate for self-study. Does anyone have any recommendations? Two possibilities I've found are: Molecular Descriptors in QSAR/QSPR including CD-ROM Mati Karelson (John Wiley & Sons, Feb. 2000) $195.00 Exploring QSAR (2 volumes) Corwin Hansch and Albert Leo (Am. Chem. Soc., March 1995) $163.00 If anyone has seen these and can review them regarding: (1) suitability as an introduction to the subject (2) usefulness as a reference later (3) value--these seem pricey even for scientific textbooks it would be appreciated. I am not employed in the pharmaceutical industry (nor am I planning to unless things turn sour at my current job), but I would like to round out my "chemoinformatics" knowledge, as my background includes computational chemistry and information science. --David Shobe From chemistry-request@server.ccl.net Mon Nov 20 10:15:07 2000 Received: from mole.chem.iupui.edu (mole.chem.iupui.edu [134.68.136.192]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18288 for ; Mon, 20 Nov 2000 10:15:07 -0500 Received: from mole.chem.iupui.edu (mole.chem.iupui.edu [134.68.136.192]) by mole.chem.iupui.edu (8.9.1/8.9.1) with ESMTP id KAA2113065 for ; Mon, 20 Nov 2000 10:13:50 -0500 (EST) Date: Mon, 20 Nov 2000 10:13:50 -0500 From: Daquan Gao To: chemistry@ccl.net Subject: Problem installing Gamess on ibm-sp (RS/6000) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Does anyone have experience installing gamess on RS/6000? I am having problems to have it run. It stopps in the middle of inputb module when running the test file exam01.inp. Many thanks in advance. Daquan Gao From chemistry-request@server.ccl.net Mon Nov 20 10:48:07 2000 Received: from mail-d.bcc.ac.uk (mail-d.bcc.ac.uk [144.82.100.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18482 for ; Mon, 20 Nov 2000 10:48:05 -0500 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-d.bcc.ac.uk with SMTP (Mailer) with ESMTP; Mon, 20 Nov 2000 15:47:38 +0000 Sender: mb@ucl.ac.uk Message-ID: <3A1954B1.B606CF02@ucl.ac.uk> Date: Mon, 20 Nov 2000 16:43:29 +0000 From: Michael Brunsteiner Organization: University College London X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: "'CCL'" Subject: Gaussian says: Did not find three 2-fold axes References: <157A51F55AAAD3119CD70008C7B1629D6386C1@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear all, i tried to repeat a job i had already (successfully) accomplished with gaussian before, the ONLY difference being that this time the input atomic coordinates were translated so that the center of mass was at the origin. now i get the error-message: Symmetry turned off by external request. Sphere: Did not find three 2-fold axes Error termination via Lnk1e in /home/uccadp0/g98/l202.exe. ... grateful for any help thanks in advance cheers mic =================================================== Debug is human, de-fix divine. --------------------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London mailto:m.brunsteiner@ucl.ac.uk, http://www.ucl.ac.uk/~uccambr/ --------------------------------------------------- From chemistry-request@server.ccl.net Mon Nov 20 11:29:10 2000 Received: from gensig.nibsc.ac.uk (gensig.nibsc.ac.uk [193.62.43.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18628 for ; Mon, 20 Nov 2000 11:29:08 -0500 Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by gensig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id QAA65863 for ; Mon, 20 Nov 2000 16:29:02 GMT Message-ID: <3A19516B.E3EC9DDC@nibsc.ac.uk> Date: Mon, 20 Nov 2000 16:29:31 +0000 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: announcing mdxvu MD analysis code Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Molecular Modellers The mdxvu program (pronounded MDX view) is a molecular dynamics and molecular structure analysis code. The program was initially developed as a lightweight tool for visualising and analysing MD trajectories produced by the AMBER suite of programs. Trajectories produced by the TINKER suite can now also be analysed after file conversion. A file filter for handling the output of the DISCOVER dynamics program is in development. The binaries, a brief manual and example files for mdxvu are now available from the site http://www.nibsc.ac.uk/mdxvu/ The mdxvu program uses the X11/Xlib library for graphics. It was developed and tested on Silicon Graphics and Intel/Linux systems. The SGI executable should run on R4000 or higher CPUs under Irix 6.5 or later. The Linux version was built on a PIII system using Red Hat linux 6.1, this version has also been found to work on a SuSE Linux 6.3 installation. See the manual.htm file for a more detailed description of the program features, legalese etc. Please forgive any duplicate posting. Mark -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel +44 (0)1707 654753 FAX +44 (0)1707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Mon Nov 20 11:53:49 2000 Received: from gandalf.cber.nih.gov (gandalf.cber.nih.gov [128.231.52.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18729 for ; Mon, 20 Nov 2000 11:53:49 -0500 Received: from localhost (rvenable@localhost) by gandalf.cber.nih.gov (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id LAA03301; Mon, 20 Nov 2000 11:48:47 -0500 (EST) Date: Mon, 20 Nov 2000 11:48:47 -0500 From: Rick Venable To: "Shobe, Dave" cc: "'CCL'" Subject: Re: CCL:intro to qspar In-Reply-To: <157A51F55AAAD3119CD70008C7B1629D6386C1@lvlxch01.unitedcatalysts.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hansch & Leo are pioneers in the field; I haven't seen that book, but I'd imagine it may be closer to what you're looking for. The prices seem typical for specialty science books (as opposed to more general textbooks). The book by Karelson seems to be less general; there's more to QSAR than molecular descriptors. Also, theres's a reasonable (but somewhat dated) book by Yvonne Martin of Abbott Labs. On Mon, 20 Nov 2000, Shobe, Dave wrote: > I would like to teach myself QSPAR (quantitative > structure/properties/activity relationships) and am looking for a "textbook" > appropriate for self-study. Does anyone have any recommendations? Two > possibilities I've found are: > > Molecular Descriptors in QSAR/QSPR including CD-ROM > Mati Karelson (John Wiley & Sons, Feb. 2000) $195.00 > > Exploring QSAR (2 volumes) > Corwin Hansch and Albert Leo (Am. Chem. Soc., March 1995) $163.00 > > If anyone has seen these and can review them regarding: > (1) suitability as an introduction to the subject > (2) usefulness as a reference later > (3) value--these seem pricey even for scientific textbooks > it would be appreciated. > > I am not employed in the pharmaceutical industry (nor am I planning to > unless things turn sour at my current job), but I would like to round out my > "chemoinformatics" knowledge, as my background includes computational > chemistry and information science. > > --David Shobe > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, rvenable@speakeasy.org \/ |=| see http://www.fda.gov ) From chemistry-request@server.ccl.net Mon Nov 20 12:32:42 2000 Received: from mercury.chem.nwu.edu (gwuxi@mercury.chem.nwu.edu [129.105.116.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19060 for ; Mon, 20 Nov 2000 12:32:41 -0500 Received: from localhost by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id LAA13185 for ; Mon, 20 Nov 2000 11:34:28 -0600 (CST) Date: Mon, 20 Nov 2000 11:34:28 -0600 (CST) From: Guosheng Wu To: ccl Subject: Hbond function in solution Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am looking for some reference on the Hbond function form in solution, which can be a fitting curve V(R), or just a figure showing the difference of Hbond interaction in gas phase and solution. The Hbond is certainly not H2O--H2O, or H2O--NH3, but in some organic/biological systems, such as base pairs in DNA. I would appreciate if anyone could provide useful information. Thanks a lot! Guosheng -------------------------------------------- Guosheng Wu Dept. of Chem., Northwestern Univ. 2145 Sheridan Road, Evanston, IL, 60208-3113 -------------------------------------------- From chemistry-request@server.ccl.net Mon Nov 20 16:14:24 2000 Received: from nano.chem.nwu.edu (nano.chem.nwu.edu [129.105.14.190]) by server.ccl.net (8.8.7/8.8.7) with SMTP id QAA19988 for ; Mon, 20 Nov 2000 16:14:23 -0500 Received: from mfj-dell.chem.nwu.edu ([129.105.14.114]) by nano.chem.nwu.edu (WESMTP 2.2 [Dec 1 1999]) with SMTP id 5406541; Mon, 20 Nov 2000 21:26:27 GMT Date: Mon, 20 Nov 2000 15:20:58 -0600 From: Greg Rechtsteiner Subject: Orbital Symmetry To: CHEMISTRY@ccl.net Message-Id: <4.3.2.7.2.20001120152005.00b56008@nano.chem.nwu.edu> X-Sender: greg@nano.chem.nwu.edu X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_2323531==_.ALT" --=====================_2323531==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Hello, I am in need of some help with Gaussian98W rev. A.9. I am trying to look at excited states of Cn clusters, chains and rings. (I am also doing a Pop=Full.) The chain calculations work fine and give me the orbital symmetries (as shown below). However, no indo guess or orbital symmetries are reported for the ring species. These species have D7h, C8h, D9h, and C10h symmetries. A D6h C6H6 calculations does give me orbital symmetries. This looks like a limitation in the code. Is there a way around this? Or, is there a way to reduce the point group so that I can get reliable, orbital symmetries from Pop=Full calculations so that I can characterize the excited state transitions? Any help is appreciated. Thank you, Greg Rechtsteiner Chains: Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) Virtual (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A) (?A) (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) of initial guess= 2.2787 Rings: (Enter c:\program files\G98W\l401.exe) Projected INDO Guess. Leave Link 401 at Tue May 16 13:21:48 2000, MaxMem= 10485760 --=====================_2323531==_.ALT Content-Type: text/html; charset="us-ascii" Hello,

I am in need of some help with Gaussian98W rev. A.9.
I am trying to look at excited states of Cn clusters, chains and rings.
(I am also doing a Pop=Full.)
The chain calculations work fine and give me the orbital symmetries (as shown below).

However, no indo guess or orbital symmetries are reported for the ring species.
These species have D7h, C8h, D9h, and C10h symmetries.
A D6h C6H6 calculations does give me orbital symmetries.

This looks like a limitation in the code.
Is there a way around this?
Or, is there a way to reduce the point group so that I can get reliable,
orbital symmetries from Pop=Full calculations so that I can characterize
the excited state transitions?

Any help is appreciated.

Thank you,

Greg Rechtsteiner


Chains:

 Projected INDO Guess.
 Initial guess orbital symmetries:
   Alpha Orbitals:
       Occupied  (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU)
                 (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU)
                 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU)
                 (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
                 (PIG) (PIU) (PIU)
       Virtual   (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG)
                 (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU)
                 (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG)
                 (SGU) (SGG) (SGU) (SGG) (SGG) (SGG) (?A) (?A)
                 (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG)
                 (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG)
                 (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG)
                 (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A) (?A)
                 (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B)
                 (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU) (SGU)
                 (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU)
                 (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU)
                 (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU)
                 (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
   Beta Orbitals:
       Occupied  (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU)
                 (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU)
                 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU)
                 (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
                 (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
                 (PIG)
       Virtual   (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG)
                 (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                 (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG)
                 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGG)
                 (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG)
                 (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG)
                 (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG)
                 (SGG) (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A)
                 (?A) (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                 (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU)
                 (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B)
                 (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU)
                 (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B)
                 (SGU) (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU)
 <S**2> of initial guess= 2.2787


Rings:


 (Enter c:\program files\G98W\l401.exe)
 Projected INDO Guess.
 Leave Link  401 at Tue May 16 13:21:48 2000, MaxMem=   10485760
--=====================_2323531==_.ALT--