From owner-chemistry@ccl.net Thu Jul 27 00:34:01 2006 From: "Joaquin Barroso Flores joaco_barroso:+:yahoo.com" To: CCL Subject: CCL:G: request for help Message-Id: <-32266-060726232408-7852-7jb4iJb3bU5U1Mj7msU9vw]*[server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-562371026-1153970641=:74313" Date: Wed, 26 Jul 2006 22:24:01 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso() yahoo.com] --0-562371026-1153970641=:74313 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, I guess I had a simmilar error once. Have you tried to change your input coordinates from z-mat to cartesian? I'm not sure but I think i remember i tried something like this in the past best wishes Joaquin Barroso-Flores Centro de Investigación en Polímeros COMEX Mexico "Hemant Srivastava hemantkrsri(0)md.huji.ac.il" escribió: Sent to CCL by: "Hemant Srivastava" [hemantkrsri%x%md.huji.ac.il] Dear Friends, I'm trying to optimize a transition structure in Gaussian-03 by using following keyword hf/6-31g* opt=(ts,calcfc,noeigen,EF) freq but I am getting the following error ************************************************ ** ERROR IN INITEF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Does anyone know how to handle this? Thanking you Hemant Srivastava =======================================================================http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-562371026-1153970641=:74313 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi,
 
I guess I had a simmilar error once. Have you tried to change your input coordinates from z-mat to cartesian? I'm not sure but I think i remember i tried something like this in the past
 
best wishes
 
Joaquin Barroso-Flores
Centro de Investigación en Polímeros
COMEX
Mexico

"Hemant Srivastava hemantkrsri(0)md.huji.ac.il" <owner-chemistry]*[ccl.net> escribió:
Sent to CCL by: "Hemant Srivastava" [hemantkrsri%x%md.huji.ac.il]
Dear Friends,

I'm trying to optimize a transition structure in Gaussian-03 by using following keyword

hf/6-31g* opt=(ts,calcfc,noeigen,EF) freq

but I am getting the following error

************************************************
** ERROR IN INITEF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************

Does anyone know how to handle this?

Thanking you

Hemant Srivastava
=======================================================================


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Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-562371026-1153970641=:74313-- From owner-chemistry@ccl.net Thu Jul 27 01:09:00 2006 From: "Joaquin Barroso Flores joaco_barroso||yahoo.com" To: CCL Subject: CCL:G: Graphic visualization software compatible with G03 Message-Id: <-32267-060726232853-16271-y61vv+pQ8sfQ2u9ulwMnXw() server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-229974976-1153970928=:60865" Date: Wed, 26 Jul 2006 22:28:48 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso%%yahoo.com] --0-229974976-1153970928=:60865 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Petrina, Perhaps your question is related to the fact that Molekel doesnt work quite well with G03 files. Maybe you are unaware of these few tricks for getting molekel to read propperly a g03 file: 1) first go to the early part of your logfile and replace the line: ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 07-Jul-2006 ********************************************* and replace Gaussian 03: for Gaussian 98: This will allow you to actually view your molecule and not that planar projection you are getting. 2) You can no longer calculate Molecular orbitals or some other kind of quantities for which you need the basis set in explicit form. In G98 you accomplished this by typing "gfprint" now in G03 they changed the format so you have to type "gfoldprint" to get the previous format. 3) It cant read the charges anymore so every atom seems to have a 0.0000 charge and therefore you cant have a dipole moment nor the electrostatic potential. Go to your logfile and search for the LAST "Mulliken atomic charges" string and replace "Mulliken" for "Total" (as it was written in G98). Those are a few things I can think of right now. I hope I was able to help, but if you still insist in getting new software try Molden though I dont like the windows version and I would strongly recommend to use it in unix. Greetings Dr. Joaquín Barroso Flores Centro de Investigación en Polímeros COMEX México "Petrina Kamya kpetrina2(a)yahoo.com" escribió: Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com] Hi, I am wondering if anyone knows of a graphic visualization software program that has similar capabilities to Molekel that is compatible with Gaussian 03? Thankyou. Petrinahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- --------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-229974976-1153970928=:60865 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi Petrina,
 
Perhaps your question is related to the fact that Molekel doesnt work quite well with G03 files. Maybe you are unaware of these few tricks for getting molekel to read propperly a g03 file:
 
1) first go to the early part of your logfile and replace the line:
*********************************************
Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
07-Jul-2006
*********************************************
and replace Gaussian 03: for Gaussian 98:
This will allow you to actually view your molecule and not that planar projection you are getting.
 
 
2) You can no longer calculate Molecular orbitals or some other kind of quantities for which you need the basis set in explicit form. In G98 you accomplished this by typing "gfprint" now in G03 they changed the format so you have to type "gfoldprint" to get the previous format.
 
3) It cant read the charges anymore so every atom seems to have a 0.0000 charge and therefore you cant have a dipole moment nor the electrostatic potential. Go to your logfile and search for the LAST "Mulliken atomic charges" string and replace "Mulliken" for "Total" (as it was written in G98).
 
Those are a few things I can think of right now. I hope I was able to help, but if you still insist in getting new software try Molden though I dont like the windows version and I would strongly recommend to use it in unix.
 
Greetings
 
Dr. Joaquín Barroso Flores
Centro de Investigación en Polímeros
COMEX
México


"Petrina Kamya kpetrina2(a)yahoo.com" <owner-chemistry++ccl.net> escribió:
Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com]
Hi,
I am wondering if anyone knows of a graphic visualization software program that has similar capabilities to Molekel that is compatible with Gaussian 03?
Thankyou.
Petrina


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Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-229974976-1153970928=:60865-- From owner-chemistry@ccl.net Thu Jul 27 01:44:00 2006 From: "Joaquin Barroso Flores joaco_barroso ~ yahoo.com" To: CCL Subject: CCL:G: Graphic visualization software compatible with G03 Message-Id: <-32268-060726233217-21070-Y8w5X+RUaSkRfL/ISJdQ5g,server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1559947606-1153967534=:77034" Date: Wed, 26 Jul 2006 21:32:14 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso_-_yahoo.com] --0-1559947606-1153967534=:77034 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi Petrina, Perhaps your question is related to the fact that Molekel doesnt work quite well with G03 files. Maybe you are unaware of these few tricks for getting molekel to read propperly a g03 file: 1) first go to the early part of your logfile and replace the line: ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 07-Jul-2006 ********************************************* and replace Gaussian 03: for Gaussian 98: This will allow you to actually view your molecule and not that planar projection you are getting. 2) You can no longer calculate Molecular orbitals or some other kind of quantities for which you need the basis set in explicit form. In G98 you accomplished this by typing "gfprint" now in G03 they changed the format so you have to type "gfoldprint" to get the previous format. 3) It cant read the charges anymore so every atom seems to have a 0.0000 charge and therefore you cant have a dipole moment nor the electrostatic potential. Go to your logfile and search for the LAST "Mulliken atomic charges" string and replace "Mulliken" for "Total" (as it was written in G98). Those are a few things I can think of right now. I hope I was able to help, but if you still insist in getting new software try Molden though I dont like the windows version and I would strongly recommend to use it in unix. Greetings Dr. Joaquín Barroso Flores Centro de Investigación en Polímeros COMEX México "Petrina Kamya kpetrina2(a)yahoo.com" escribió: Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com] Hi, I am wondering if anyone knows of a graphic visualization software program that has similar capabilities to Molekel that is compatible with Gaussian 03? Thankyou. Petrinahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________________________________________________ Correo Yahoo! Espacio para todos tus mensajes, antivirus y antispam ¡gratis! Regístrate ya - http://correo.yahoo.com.mx/ --0-1559947606-1153967534=:77034 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi Petrina,
 
Perhaps your question is related to the fact that Molekel doesnt work quite well with G03 files. Maybe you are unaware of these few tricks for getting molekel to read propperly a g03 file:
 
1) first go to the early part of your logfile and replace the line:
*********************************************
Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
07-Jul-2006
*********************************************
and replace Gaussian 03: for Gaussian 98:
This will allow you to actually view your molecule and not that planar projection you are getting.
 
 
2) You can no longer calculate Molecular orbitals or some other kind of quantities for which you need the basis set in explicit form. In G98 you accomplished this by typing "gfprint" now in G03 they changed the format so you have to type "gfoldprint" to get the previous format.
 
3) It cant read the charges anymore so every atom seems to have a 0.0000 charge and therefore you cant have a dipole moment nor the electrostatic potential. Go to your logfile and search for the LAST "Mulliken atomic charges" string and replace "Mulliken" for "Total" (as it was written in G98).
 
Those are a few things I can think of right now. I hope I was able to help, but if you still insist in getting new software try Molden though I dont like the windows version and I would strongly recommend to use it in unix.
 
Greetings
 
Dr. Joaquín Barroso Flores
Centro de Investigación en Polímeros
COMEX
México
 

"Petrina Kamya kpetrina2(a)yahoo.com" <owner-chemistry_+_ccl.net> escribió:
Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com]
Hi,
I am wondering if anyone knows of a graphic visualization software program that has similar capabilities to Molekel that is compatible with Gaussian 03?
Thankyou.
Petrina


http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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Espacio para todos tus mensajes, antivirus y antispam ¡gratis!
Regístrate ya - http://correo.yahoo.com.mx/ --0-1559947606-1153967534=:77034-- From owner-chemistry@ccl.net Thu Jul 27 02:19:01 2006 From: "William F. Polik polik|hope.edu" To: CCL Subject: CCL:G: Graphic visualization software compatible with G03 Message-Id: <-32269-060727000710-9129-WwbBdCEaMv9GMhn4LdsT2Q- -server.ccl.net> X-Original-From: "William F. Polik" Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Wed, 26 Jul 2006 23:25:26 -0400 Mime-Version: 1.0 Sent to CCL by: "William F. Polik" [polik*o*hope.edu] You might look into WebMO, which is a web-based interface to various quantum chemistry programs (gamess, gaussian, molpro, mopac, nwchem, qchem): www.webmo.net WebMO is listed on Gaussian's related sites page: http://www.gaussian.com/links_top_level.htm WebMO installs on a unix server, typically the same server on which the quantum chemistry code is running. WebMO is then accessed from any standard web-browser running on Windows, Mac, or Linux clients. Since there is no software to install on the client, it is easy to try out WebMO simply by visiting the WebMO Working Demo at http://www.webmo.net/demo After logging in, you can build a molecule, submit a job, and visualize the results, all from within a web-browser. If you like what you see, then you can download and install WebMO on your own system. Will Polik At 08:02 PM 7/26/2006, you wrote: >Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com] >Hi, >I am wondering if anyone knows of a graphic visualization software >program that has similar capabilities to Molekel that is compatible >with Gaussian 03? >Thankyou. >Petrina ================================ Dr. William F. Polik Hofma Professor of Chemistry Department of Chemistry Hope College 35 East 12th Street Holland, MI 49422-9000 USA polik]^[hope.edu http://www.chem.hope.edu/~polik tel: (616) 395-7639 fax: (616) 395-7118 ================================ From owner-chemistry@ccl.net Thu Jul 27 02:53:01 2006 From: "Zeki Buyukmumcu zbmumcu-.-yahoo.com" To: CCL Subject: CCL:G: multiprocessor version of Gaussian 03 with Pentium D Message-Id: <-32270-060727013032-20013-zwkDwrlmTdzbO2VyndkGsA*|*server.ccl.net> X-Original-From: "Zeki Buyukmumcu" Date: Thu, 27 Jul 2006 01:30:32 -0400 Sent to CCL by: "Zeki Buyukmumcu" [zbmumcu(a)yahoo.com] Dear members, I worry if multiprocessor version of Gaussian 03 is compatible with Pentium D or Athlon X2 processor. I would be very glad if people having experience about performance of multiprocessor version of Gaussion 03 with dual core processor could inform me. best regards... Dr. Zeki Buyukmumcu From owner-chemistry@ccl.net Thu Jul 27 03:55:01 2006 From: "Agalya agalya81%gmail.com" To: CCL Subject: CCL:G: How to include effective core potentials in Gau. Message-Id: <-32271-060727020255-2888-++6jXE/YOA/nYVClny3sqA---server.ccl.net> X-Original-From: Agalya Content-Type: multipart/alternative; boundary="----=_Part_24260_13978854.1153980168378" Date: Thu, 27 Jul 2006 15:02:48 +0900 MIME-Version: 1.0 Sent to CCL by: Agalya [agalya81 .. gmail.com] ------=_Part_24260_13978854.1153980168378 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline *Hi,* ** *You can try basis sets like CEP, SDD, LANLZDZ or LANL2MB for halogen atoms in your model.* *These basis sets has ECP.* On 7/27/06, Lalinda N Palliyaguru lalinda|temple.edu < owner-chemistry:-:ccl.net> wrote: > > Sent to CCL by: "Lalinda N Palliyaguru" [lalinda#%#temple.edu] > > Dear Sir > I am trying to do a CIS calculation for the excited states for CH2BrI, I > would like to use effective core potentials for Halogens, Could you please > tell me where to include those potentials in the gaussian job file? > > thanks > Lalinda Palliyaguru> > > > ------=_Part_24260_13978854.1153980168378 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline

Hi,
 
You can try basis sets like CEP, SDD, LANLZDZ or LANL2MB for halogen atoms in your model.

These basis sets has ECP.

On 7/27/06, Lalinda N Palliyaguru lalinda|temple.edu <owner-chemistry:-:ccl.net> wrote:
Sent to CCL by: "Lalinda N Palliyaguru" [lalinda#%#temple.edu]

Dear Sir
I am trying to do a CIS calculation for the excited states for CH2BrI, I would like to use effective core potentials for Halogens, Could you please tell me where to include those potentials in the gaussian job file?

thanks
Lalinda Palliyaguru



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------=_Part_24260_13978854.1153980168378-- From owner-chemistry@ccl.net Thu Jul 27 04:30:02 2006 From: "Noel O Boyle no228]*[cam.ac.uk" To: CCL Subject: CCL:G: Graphic visualization software compatible with G03 Message-Id: <-32272-060727041324-1398-7mMw069gEBfzsMikenCo0Q[*]server.ccl.net> X-Original-From: "Noel O'Boyle" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 27 Jul 2006 09:13:06 +0100 Mime-Version: 1.0 Sent to CCL by: "Noel O'Boyle" [no228(_)cam.ac.uk] If you look at the linux4chemistry site at http://www.redbrick.dcu.ie/~noel/linux4chemistry/ you will find 24 programs listed under "Quantum Mechanics" that are also listed under "3D Viewer". This list includes all of the programs mentioned by others on the CCL list in this discussion, as well as many more. Regards, Noel On Wed, 2006-07-26 at 19:59 -0400, Petrina Kamya kpetrina2(a)yahoo.com wrote: > Sent to CCL by: "Petrina Kamya" [kpetrina2|-|yahoo.com] > Hi, > I am wondering if anyone knows of a graphic visualization software program that has similar capabilities to Molekel that is compatible with Gaussian 03? > Thankyou. > Petrina> > > From owner-chemistry@ccl.net Thu Jul 27 09:04:01 2006 From: "adria gil mestres adria+/-klingon.uab.es" To: CCL Subject: CCL: Radical cation Message-Id: <-32273-060727085944-22828-jG+2aJsEGotFu9VG/hR7PA%%server.ccl.net> X-Original-From: adria gil mestres Content-transfer-encoding: 7BIT Content-type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Jul 2006 13:57:59 +0200 MIME-version: 1.0 Sent to CCL by: adria gil mestres [adria!=!klingon.uab.es] Yes, it is ok doublet multiplicity and charge +1 for radical cations... But if you do an unrestricted calculation you have to take into account that the S square in the calculation has to be 0.75... then, be careful with the value of S square in unrestricted calculations, specially if you use MP2 methods, since this value could be higher than 0.75 and you could have spin contamination. En/na Agalya G agalya81 ~ gmail.com ha escrit: >Sent to CCL by: "Agalya G" [agalya81#%#gmail.com] > >How to model compounds with radical cation or anion? Is it ok, if i do unrestricted calculation with doblet multiplicity and charge +1 for radical cation?> > > > > > > From owner-chemistry@ccl.net Thu Jul 27 09:38:00 2006 From: "Aggelos Avramopoulos aggavramop~~yahoo.gr" To: CCL Subject: CCL: {CCL}: Molecular Dynamics Simulation of Nickel Dithiolene is CS2 Message-Id: <-32274-060727065249-7310-S9RcK9laSitwfjBEDpKU5A^^server.ccl.net> X-Original-From: Aggelos Avramopoulos Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1697640572-1153997565=:97603" Date: Thu, 27 Jul 2006 11:52:45 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Aggelos Avramopoulos [aggavramop%yahoo.gr] --0-1697640572-1153997565=:97603 Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 8bit Dear CCLs I would like to make a molecular dynamics simulation of a Nickel Dithiolene derivative in liquid CS2. Is there anynone who could provide to me any information concerning the existence of any potential parameters which could be used, e.g Lennard - Jones, OPLS. Moreover any literature information would be quite usefull. Thanks in advance for every help Aggelos Avramopoulos --------------------------------- ×ñçóéìïðïéåßôå Yahoo! ÂáñåèÞêáôå ôá åíï÷ëçôéêÜ ìçíý ìáôá (spam); Ôï Yahoo! Mail äéáèÝôåé ôçí êáëýôåñç äõíáôÞ ðñïóôáóßá êáôÜ ôùí åíï÷ëçôéêþí ìçíõìÜôùí http://login.yahoo.com/config/mail?.intl=gr --0-1697640572-1153997565=:97603 Content-Type: text/html; charset=iso-8859-7 Content-Transfer-Encoding: 8bit
Dear CCLs
 
I would like to make a molecular dynamics simulation of a Nickel Dithiolene
derivative in liquid  CS2. Is there anynone who could provide to me any information concerning the existence of any potential parameters which could be used, e.g Lennard - Jones, OPLS. Moreover any literature information would be quite usefull. 
 
Thanks in advance for every help
 
Aggelos Avramopoulos

×ñçóéìïðïéåßôå Yahoo!
ÂáñåèÞêáôå ôá åíï÷ëçôéêÜ ìçíý ìáôá (spam); Ôï Yahoo! Mail äéáèÝôåé ôçí êáëýôåñç äõíáôÞ ðñïóôáóßá êáôÜ ôùí åíï÷ëçôéêþí ìçíõìÜôùí
http://login.yahoo.com/config/mail?.intl=gr --0-1697640572-1153997565=:97603-- From owner-chemistry@ccl.net Thu Jul 27 10:14:00 2006 From: "Stefan s.bromley+/-qf.ub.es" To: CCL Subject: CCL: seeking free chemical geometry builder software in Linux Message-Id: <-32275-060727052555-2090-g8iCIXxTg7Rsgm+9z/6hTg|-|server.ccl.net> X-Original-From: Stefan Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Jul 2006 10:22:06 +0200 MIME-Version: 1.0 Sent to CCL by: Stefan [s.bromley:qf.ub.es] Hi Liu, try GDIS (http://gdis.sourceforge.net) - it can do what you want. Cheers, Stefan JunJun Liu ljjlp03]![gmail.com wrote: > Sent to CCL by: "JunJun Liu" [ljjlp03||gmail.com] > Hi all, > > I'm wondering if there's a free chemical geometry builder software under > Linux. I hope this builder can handle two seperate molecules respectively > in one window. For example, with molecule A being fixed, molecule B can be > rotated/translated to close to molecule A in a desired orientation. Any > recommendations are welcome and appreciated! > > Regards! > > Liu > > From owner-chemistry@ccl.net Thu Jul 27 11:38:00 2006 From: "Shobe, David dshobe!=!sud-chemieinc.com" To: CCL Subject: CCL:G: How to include effective core potentials in Gau. Message-Id: <-32276-060727103601-27901-jaDlxevauyvYWopdOmA6fA{:}server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 27 Jul 2006 16:35:36 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe|sud-chemieinc.com] Lalinda, Pseudopotential information comes after the basis set information. Read the section on the keyword pseudo in the Gaussian manual for details. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry . ccl.net [mailto:owner-chemistry . ccl.net] Sent: Wednesday, July 26, 2006 11:26 PM To: Shobe, David Subject: CCL:G: How to include effective core potentials in Gau. Sent to CCL by: "Lalinda N Palliyaguru" [lalinda#%#temple.edu] Dear Sir I am trying to do a CIS calculation for the excited states for CH2BrI, I would like to use effective core potentials for Halogens, Could you please tell me where to include those potentials in the gaussian job file? thanks Lalinda Palliyaguruhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Thu Jul 27 12:22:00 2006 From: "Eugen Leitl eugen(_)leitl.org" To: CCL Subject: CCL: [dittrich%x%minet.uni-jena.de: [alife] CFP: Special Issue on Artificial Chemistry] Message-Id: <-32277-060727121837-22169-72eM4X6LDugVaKI+PJ4vIg%x%server.ccl.net> X-Original-From: Eugen Leitl Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Thu, 27 Jul 2006 17:21:20 +0200 Mime-Version: 1.0 Sent to CCL by: Eugen Leitl [eugen-,-leitl.org] ----- Forwarded message from Peter Dittrich ----- > From: Peter Dittrich Date: Wed, 26 Jul 2006 13:59:43 +0200 (CEST) To: alife-announce]=[lists.idyll.org Subject: [alife] CFP: Special Issue on Artificial Chemistry ====================================================================== Call for Papers on Artificial Chemistry Special Issue of Artificial Life ====================================================================== Submission Deadline: October 2nd, 2006 Guest Editors: Hideaki Suzuki, Peter Dittrich Editor-in-Chief: Mark Bedau "Artificial chemistry" (AChem) provides a promising research approach to understand and synthesize life. By preparing an abstract environment analogous to prebiotic conditions, to a protocell experiment, or to a living cell, AChem provides a powerful workbench to simulate the components of living systems. Furthermore, we can not only study mechanisms governing the emergence of life and the early stages of biological evolution, but also get design clues for novel computational systems or novel self-organizing nano-scale devices that have desirable features in common with living systems. AChem is defined as a bunch of studies that use an abstract model of chemical molecules and their reactions. By manipulating artificial molecules, atoms, or moelcular/atomic clusters individually, using a discrete or continuous information space, AChem provides a powerful capability for emulating molecular interactions and the emergence of other chemical phenomena on an abstract level. This makes AChem different from traditional computational chemistry models that focus too much on an acurate modeling of real physico-chemistry and, as a consequence, suffer from the problem of computational cost. Recently, AChem has been extended into a broad domain, which includes investigations of theories, models, algorithms, experimental systems, and applications. Domains tackled by artificial chemistries include: the molecular basis for the origin of life [Segre et al. 1998], complex metabolic or reaction networks [Suzuki 2004], spontaneous pattern formation [Turing 1952], the formation of social order [Szuba/Stras 1997], or concurrent information processing systems [Banatre 1996, Berry/Boudol 1992]. On the other hand, artificial chemistries are used in technical applications, such as control [Ziegler/Banzhaf 2001] or optimization [Kanada 1995]. Examples for promising application areas are: the control of multi-component artifacts, control of highly distributed ad-hoc networks, artificial morphogenesis, the exploration of the functional building blocks of minimal programmable cells (cf. PACE-project), or the synthesis or crystallization of new (in)organic compounds. Implementation methods for artificial chemistries are ranging > from differential equation models [Eigen/Schuster 1977, Turing 1952, Jain/Krishna 2001] to explicit stochastic systems involving molecules possessing a structures that implies their function [Fontana/Buss 1994]. Furthermore, artificial chemistries are not restricted to computer simulations, but can also been instantiated in physical systems, e.g., the self-assembling triangles by Hosokawa et al. [1994] or the rotating magnetic discs by Grzybowski et al. [2000]. We aim to collect papers on recent advances in AChem studies, for a special issue showcasing the state of the art of this field. Important open problems approached by artificial chemistry research include: * How to create an artificial chemistry with a given desired property? This question is closely related to how to program a chemical system. * How to construct an abstract/theoretical model for self-organization? Or, how to predict and explain the macroscopic behavior of an artificial chemistry? These questions aim at a theory of artificial chemistries or theory of chemical emergence, which is not limited to artificial reaction systems. * How to validate artificial chemistries using real world data? If artificial chemistries should explain aspects of life and its origin, they should be quantitatively or at least qualitatively justified by real chemistry. * How to create an artificial chemistry that autonomously evolves and creates an increasing amount of complexity, e.g., that produces spontaneously several levels of hierarchies? (related to study of the origin of life) * How can an artificial chemistry be used to explain aspects of biological life? (related to biology and organic chemistry) * How can an artificial chemistry be employed as an internal tool in technical systems? (cf. computational intelligence, organic computing, autonomous systems) * What would it mean to program (artificial) chemistries and how would we proceed in doing it? (related to unconventional computing) * How to make a minimal artificial system (computational or physical) that captures the main principles of a living cell? * How to make an artificial cell? Which includes the questions: How to make artificial chemistries for an artificial cell? How to make an artificial chemistry where cells emerge, grow, replicate, and evolve? List of referees (in alphabetical order) Wolfgang Banzhaf (University of New Foundland, Canada) Peter J Bentley (University College London, UK) Dominique Chu (University of Birmingham, UK) Peter Dittrich (Friedrich Schiller University Jena, Germany) Walter Fontana (Harvard Medical School, Boston, USA) Rudolf Freund (Vienna University of Technology, Austria) Tim Hutton (University College London, UK) Christian Jacob (University of Calgary, Canada) Tom Lenaerts (IRIDIA-Universite Libre de Bruxelles, Belgium) Jian-Qin Liu (ATR, Japan) Duraid Madina (University of New South Wales, Australia) Yasunobu Nishida (Toyama Prefectural University, Japan) Naoaki Ono (ERATO/Osaka University, Japan) Hiroki Sayama (University of Electro-Communications, Japan) Barak Shenhav (Weizmann Institute of Science, Israel) Moshe Sipper (Ben-Gurion University, Israel) Andre Skusa (University of Bielefeld, Germany) Pietro Speroni di Fenizio (University of Jena, Germany) Peter F. Stadler (University of Leipzig, Germany) Hideaki Suzuki (ATR/NICT, Japan) Yasuhiro Suzuki (Nagoya University, Japan) Kazuto Tominaga (Tokyo University of Technology, Japan) David A. Winkler (CSIRO, Australia) Important Dates: Receipt of submissions: 2nd October, 2006 Notification: 15th November, 2006 Final manuscripts due: End of December, 2006 For further information on this special issue and instructions for authors, please contact the guest editors. If you plan a contribution, please notify one the guest editors in advance, e.g., by sending a tentative title or abstract. Hideaki Suzuki: hsuzuki]=[nict.go.jp Peter Dittrich: dittrich]=[minet.uni-jena.de REFERENCES (The following references are given as examples. The list is far from covering all aspects of artificial chemistries.) J.-P. Ban^atre and D. Le M'etayer. A new computational model and its discipline of programming. technical report RR-0566, INRIA, September 1986. G. Berry and G. Boudol. The chemical abstract machine. Theor. Comput. Sci., 96(1):217-248, 1992. P. Dittrich, J. Ziegler, and W. Banzhaf. Artificial chemistries - a review. Artif. Life, 7(3):225-275, 2001. M. Eigen and P. Schuster. The hypercycle: a principle of natural self-organisation, part A. Naturwissenschaften, 64(11):541-565, 1977. W. Fontana and L. W. Buss 'The arrival of the fittest': Toward a theory of biological organization. Bull. Math. Biol., 56:1-64, 1994. B. A. Grzybowski, H. A. Stone, and G. M. Whitesides. Dynamic self-assembly of magnetized, millimetre-sized objects rotating at a liquid-air interface. Nature, 405(6790):1033-1036, 2000. K. Hosokawa, I. Shimoyama, and H. Miura. Dynamics of self- assembling systems: Analogy with chemical kinetics. Artificial Life, 1(4):413-427, 1994. S. Jain and S. Krishna. A model for the emergence of cooperation, interde- pendence, and structure in evolving networks. Proc. Natl. Acad. Sci. U. S. A., 98(2):543-547, 2001. Y. Kanada. Combinatorial problem solving using randomized dynamic tun- neling on a production system. In 1995 IEEE International Conference on Systems, Man and Cybernetics. Intelligent Systems for the 21st Century, vol- ume 4, pages 3784-9, New York, NY, 1995. IEEE. D. Segr'e, D. Lancet, O. Kedem, and Y. Pilpel. Graded autocatalysis replication domain (GARD): Kinetic analysis of self-replication in mutually catalytic sets. Orig. Life Evol. Biosph., 28(4-6):501-514, 1998. H. Suzuki. Spacial representation for artificial chemistry based on small-world networks. In Proceedings of the Ninth International Conference on the Simulation and Synthesis of Living Systems (Artificial Life IX) pages 507-513, 2004 A. Turing. A chemical basis for morphogenesis. Phil. Trans. B, 237:37-72, 1952. T. Szuba and A. Stras. Evaluation of the inference power of a closed social structure with the help of the random prolog processor. In Fifth International Conference on the Practical Application of Prolog, pages 369-389, 1997. T. Yamamoto and K. Kaneko. Tile automaton: A model for an architecture of a living system. Artif. Life, 5(1):37-76, 1999. J. Ziegler and W. Banzhaf. Evolving control metabolisms for a robot. Artif. Life, 7(2):171 - 190, 2001. ---------------------------------------------------------------- Peter Dittrich | Jena Centre for Bioinformatics (JCB) & | Friedrich-Schiller-University Jena | Department of Mathematics and Computer Science | Bio Systems Analysis Group | http://www.informatik.uni-jena.de/csb | Ernst-Abbe-Platz 1-4, D-07743 Jena, Germany | Phone: +49 3641 9 46460 | Mobile: +49 163 3925615 | Fax: +49 3641 9 46302 Office: R. 3401 | Email: dittrich]=[cs.uni-jena.de | URL: http://www.informatik.uni-jena.de/~dittrich | _______________________________________________ alife-announce mailing list alife-announce]=[lists.idyll.org http://lists.idyll.org/listinfo/alife-announce ----- End forwarded message ----- -- Eugen* Leitl leitl http://leitl.org ______________________________________________________________ ICBM: 48.07100, 11.36820 http://www.ativel.com 8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE From owner-chemistry@ccl.net Thu Jul 27 13:10:00 2006 From: "Tamar Ansbacher etamar]|[fh.huji.ac.il" To: CCL Subject: CCL:G: Pseudopotentials Message-Id: <-32278-060727130819-11372-7roQBTiN/qsjs2fl/pDAYw%%server.ccl.net> X-Original-From: "Tamar Ansbacher" Date: Thu, 27 Jul 2006 13:08:19 -0400 Sent to CCL by: "Tamar Ansbacher" [etamar(0)fh.huji.ac.il] Hi . I would like to know if there is adifference in the ways Gaussian and GAMESS read and treat ECP's ( from external basis sets). Where can i find the relevant references? Many thanks. Tamar From owner-chemistry@ccl.net Thu Jul 27 13:45:00 2006 From: "Arun Venkatnathan arunv1973^_^yahoo.com" To: CCL Subject: CCL: Amorphous Polymer Builder Message-Id: <-32279-060727124124-6952-FODmIU5Hak10QmcKSfHBig*server.ccl.net> X-Original-From: Arun Venkatnathan Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-53491050-1154014880=:68933" Date: Thu, 27 Jul 2006 08:41:20 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Arun Venkatnathan [arunv1973 a yahoo.com] --0-53491050-1154014880=:68933 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear All, I am trying to build a amorphous polymer and want to pack into a simulation box whose density after solvation is experimentally known. Does anyone known any software code available (freeware) or is there any shareware available to do the same.? I think Monte Carlo random walk techniques are used to build amorphous builder but will be happy for responses and help. - Arun - --------------------------------- Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. Great rates starting at 1¢/min. --0-53491050-1154014880=:68933 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear All,
I am trying to build a amorphous polymer and want to pack into a simulation box whose density after solvation is experimentally known.
Does anyone known any software code available (freeware) or is there any shareware available to do the same.? I think Monte Carlo random walk techniques are used to build amorphous builder but will be happy for responses and help.
- Arun -

Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. Great rates starting at 1¢/min. --0-53491050-1154014880=:68933-- From owner-chemistry@ccl.net Thu Jul 27 15:37:00 2006 From: "Petrina Kamya kpetrina2^_^yahoo.com" To: CCL Subject: CCL:G: Summary of suggestions for 3D visualization software compatible with G03 Message-Id: <-32280-060727152256-21886-2MTQrrCjPpMNMDctfVFAzQ[-]server.ccl.net> X-Original-From: Petrina Kamya Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1749973646-1154024568=:88051" Date: Thu, 27 Jul 2006 11:22:48 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Petrina Kamya [kpetrina2=-=yahoo.com] --0-1749973646-1154024568=:88051 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello, Here is a brief summary of the suggestions that have been made in response to my query about a 3D visualization software program that is compatible with Gaussian 03 . 1) If you look at the linux4chemistry site at http://www.redbrick.dcu.ie/~noel/linux4chemistry/ you will find 24 programs listed under "Quantum Mechanics" that are also listed under "3D Viewer". 2)Try Facio. http://www1.bbiq.jp/zzzfelis/Facio.html It's a freeware. Although Facio is a native application of Windows environment, it also works on Linux (FedoraCore4 and Scientific Linux) with a help of WINE and Mesa. 3) Try Gabedit: http://lasim.univ-lyon1.fr/allouche/gabedit/ 4) Try these few tricks for getting molekel to read propperly a g03 file: a) first go to the early part of your logfile and replace the line: ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 07-Jul-2006 ********************************************* and replace Gaussian 03: for Gaussian 98: This will allow you to actually view your molecule and not that planar projection you are getting. b) You can no longer calculate Molecular orbitals or some other kind of quantities for which you need the basis set in explicit form. In G98 you accomplished this by typing "gfprint" now in G03 they changed the format so you have to type "gfoldprint" to get the previous format. c) It cant read the charges anymore so every atom seems to have a 0.0000 charge and therefore you cant have a dipole moment nor the electrostatic potential. Go to your logfile and search for the LAST "Mulliken atomic charges" string and replace "Mulliken" for "Total" (as it was written in G98). 5) You might look into WebMO, which is a web-based interface to various quantum chemistry programs (gamess, gaussian, molpro, mopac, nwchem, qchem): www.webmo.net WebMO is listed on Gaussian's related sites page: http://www.gaussian.com/links_top_level.htm WebMO installs on a unix server, typically the same server on which the quantum chemistry code is running. WebMO is then accessed from any standard web-browser running on Windows, Mac, or Linux clients. Thankyou for all your responses! Petrina -- Computational Chemistry List Attn. Jan K. Labanowski Columbus, OH 43221 http://www.ccl.net E-mail: chemistry-request|-|ccl.net or ccl|-|ccl.net __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-1749973646-1154024568=:88051 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit 
Hello,
Here is a brief summary of the suggestions that have been made in 
response to my query about a 3D visualization software program that is 
compatible with Gaussian 03 .

1) If you look at the linux4chemistry site at
http://www.redbrick.dcu.ie/~noel/linux4chemistry/
you will find 24 
programs listed under "Quantum Mechanics" that are
also
listed under "3D Viewer".

2)Try Facio.
http://www1.bbiq.jp/zzzfelis/Facio.html

It's a freeware. Although Facio is a native
application of Windows environment, it also
works on Linux (FedoraCore4 and Scientific Linux)
with a help of WINE and Mesa.


3) Try Gabedit:
http://lasim.univ-lyon1.fr/allouche/gabedit/

4) Try these few
 tricks for getting molekel to read propperly a g03 
file:

  a) first go to the early part of your logfile and replace the line:
  *********************************************
  Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003
  07-Jul-2006
  *********************************************
  and replace Gaussian 03: for Gaussian 98:
  This will allow you to actually view your molecule and not that
planar projection you are getting.


  b) You can no longer calculate Molecular orbitals or some other kind
of quantities for which you need the basis set in explicit form. In G98
you accomplished this by typing "gfprint" now in G03 they changed the
format so you have to type "gfoldprint" to get the previous format.

  c) It cant read the charges anymore so every atom seems to have a
0.0000 charge and therefore you cant have a dipole moment nor the
electrostatic potential. Go to your logfile and search for the LAST
 
"Mulliken
atomic charges" string and replace "Mulliken" for "Total" (as it was
written in G98).

5) You might look into WebMO, which is a web-based interface to various
quantum chemistry programs (gamess, gaussian, molpro, mopac, nwchem,
qchem):
      www.webmo.net

WebMO is listed on Gaussian's related sites page:
      http://www.gaussian.com/links_top_level.htm

WebMO installs on a unix server, typically the same server on which
the quantum chemistry code is running.  WebMO is then accessed from
any standard web-browser running on Windows, Mac, or Linux clients.

Thankyou for all your responses!
Petrina



-- 
Computational Chemistry List
Attn. Jan K. Labanowski
Columbus, OH 43221
http://www.ccl.net
E-mail: chemistry-request|-|ccl.net or ccl|-|ccl.net

__________________________________________________
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http://mail.yahoo.com --0-1749973646-1154024568=:88051-- From owner-chemistry@ccl.net Thu Jul 27 17:28:01 2006 From: "Raghuraman Venkatapathy venkatap:-:yahoo.com" To: CCL Subject: CCL: Negative surface areas calculated by TINKER molecular modeling package Message-Id: <-32281-060727163211-15292-Y9sSeX/zCIETYgGBO1XmDA%a%server.ccl.net> X-Original-From: "Raghuraman Venkatapathy" Date: Thu, 27 Jul 2006 16:32:11 -0400 Sent to CCL by: "Raghuraman Venkatapathy" [venkatap-.-yahoo.com] Hi all, While calculating the surface area of chemicals using the Spacefill module in TINKER, I noticed that some of the atoms had a negative surface area. For example, the output for Acridine (CAS 260-94-6) is given at the bottom of this mail. The program lists the area of atoms 5 and7 as -9.576 and -9.575, respectively. I would like to know if this is normal, and if the negative numbers mean anything. Thanks in advance for any replies. Sincerely, raghu Raghuraman Venkatapathy Pegasus Technical Services On-Site Contractor to U.S. EPA NRMRL, MS: 443 26 W. Martin Luther King Jr. Drive Cincinnati, OH 45268. e-mail: venkatap[#]yahoo.com TINKER --- Software Tools for Molecular Design Version 4.2 June 2004 Copyright (c) Jay William Ponder 1990-2004 All Rights Reserved Convex Surface Area for each Atom : 1 9.323 2 9.535 3 9.525 4 9.337 5 -9.576 6 16.402 7 -9.575 8 9.338 9 9.524 10 9.534 11 9.323 12 -10.362 13 9.055 14 -10.362 15 29.616 16 37.045 17 37.014 18 21.992 19 34.245 20 29.621 21 34.244 22 37.043 23 37.015 Convex Faces : 32 Area : 358.856 Volume : 358.083 Saddle Faces : 96 Area : 0.000 Volume : 210.693 Concave Faces : 64 Area : 0.000 Volume : 62.093 Buried Polyhedra : Volume : 0.000 Total Area : 358.856 Square Angstroms Total Volume : 630.870 Cubic Angstroms From owner-chemistry@ccl.net Thu Jul 27 21:34:00 2006 From: "Jeff Hammond jhammond(!)uchicago.edu" To: CCL Subject: CCL:G: multiprocessor version of Gaussian 03 with Pentium D Message-Id: <-32282-060727115243-19065-OjX3q0MdmCA5hyvQBk7nPw-,-server.ccl.net> X-Original-From: Jeff Hammond Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Jul 2006 08:52:37 -0700 MIME-Version: 1.0 Sent to CCL by: Jeff Hammond [jhammond]~[uchicago.edu] Zeki, Although not specific for Pentium D or Athlon X2, this website - http://www.sg-chem.net/cluster/ - has some benchmarks (not timings!) on single-core Xeon's running nroc=1,2 and dual-core Opterons running nproc=1,2,3,4. For performance purposes a Pentium D 830 is like two Xeon 800s and the Opteron and Athlon X2 differ little for many applications. You may also want to check the CCL Archives as there has been discussion of this topic in the past, and your answer may already be there. Around this time last year there was discussion of the Opteron multi-processor situation. Lastly, if you want to know if Gaussian 03 is compatible with a given processor type, I'm quite confident that the Gaussian folks - help]-[gaussian.com - can give you the authoritative answer quickly. Jeff Hammond Zeki Buyukmumcu zbmumcu-.-yahoo.com wrote: > Sent to CCL by: "Zeki Buyukmumcu" [zbmumcu(a)yahoo.com] > Dear members, > > I worry if multiprocessor version of Gaussian 03 is compatible with Pentium D or Athlon X2 processor. I would be very glad if people having experience about performance of multiprocessor version of Gaussion 03 with dual core processor could inform me. best regards... > > Dr. Zeki Buyukmumcu From owner-chemistry@ccl.net Thu Jul 27 23:36:00 2006 From: "Xiaocong Wang wise84 ~ mail.ustc.edu.cn" To: CCL Subject: CCL: how to use different basis sets to calculate different atoms Message-Id: <-32283-060727032718-15246-8UBvoV/Hs7aRqAksO07kdA()server.ccl.net> X-Original-From: "Xiaocong Wang" Date: Thu, 27 Jul 2006 03:27:17 -0400 Sent to CCL by: "Xiaocong Wang" [wise84{}mail.ustc.edu.cn] Thank you for pay attention to my question. I am doing a research on the Co compound, I want to use different basis sets on the different atoms. But in the compound, I need to use different basis set to calculate different C atoms, I do not know how to carry it on. The following is a model compound. co n 1 nco2 c 2 cn3 1 cnco3 o 1 oco4 2 ocon4 3 dih4 o 1 oco5 2 ocon5 3 dih5 c 1 cco6 2 ccon6 3 dih6 n 1 nco7 2 ncon7 3 dih7 c 1 cco8 2 ccon8 3 dih8 n 1 nco9 2 ncon9 3 dih9 c 9 cn10 1 cnco10 2 dih10 h 8 hc11 1 hcco11 2 dih11 h 8 hc12 1 hcco12 2 dih12 h 3 hc13 2 hcn13 1 dih13 h 6 hc14 7 hcn14 1 dih14 h 10 hc15 9 hcn15 1 dih15 c 3 cc16 2 ccn16 1 dih16 c 4 co17 1 coco17 2 dih17 c 17 cc18 4 cco18 1 dih18 c 18 cc19 17 ccc19 4 dih19 c 19 cc20 18 ccc20 17 dih20 c 16 cc21 3 ccc21 2 dih21 c 5 co22 1 coco22 2 dih22 c 6 cc23 7 ccn23 1 dih23 c 23 cc24 6 ccc24 7 dih24 c 24 cc25 23 ccc25 6 dih25 c 25 cc26 24 ccc26 23 dih26 c 22 cc27 5 cco27 1 dih27 c 9 cn28 1 cnco28 2 dih28 c 28 cc29 9 ccn29 1 dih29 c 29 cc30 28 ccc30 9 dih30 c 10 cc31 9 ccn31 1 dih31 c 7 cn32 1 cnco32 2 dih32 c 2 cn33 1 cnco33 4 dih33 c 33 cc34 2 ccn34 1 dih34 c 34 cc35 33 ccc35 2 dih35 c 35 cc36 34 ccc36 33 dih36 c 32 cc37 7 ccn37 1 dih37 c 8 cc38 1 ccco38 2 dih38 c 38 cc39 8 ccc39 1 dih39 h 24 hc40 23 hcc40 6 dih40 h 25 hc41 26 hcc41 27 dih41 h 26 hc42 27 hcc42 22 dih42 h 27 hc43 22 hcc43 5 dih43 h 31 hc44 10 hcc44 9 dih44 h 30 hc45 31 hcc45 10 dih45 h 29 hc46 28 hcc46 9 dih46 h 19 hc47 20 hcc47 21 dih47 h 20 hc48 21 hcc48 16 dih48 h 21 hc49 16 hcc49 3 dih49 h 28 hc50 9 hcn50 1 dih50 h 34 hc51 33 hcc51 2 dih51 h 35 hc52 36 hcc52 37 dih52 h 36 hc53 37 hcc53 32 dih53 h 37 hc54 32 hcc54 7 dih54 h 18 hc55 17 hcc55 4 dih55 h 38 hc56 8 hcc56 1 dih56 h 38 hc57 8 hcc57 1 dih57 h 39 hc58 38 hcc58 8 dih58 h 39 hc59 38 hcc59 8 dih59 h 39 hc60 38 hcc60 8 dih60 nco2 1.894681 cn3 1.315995 cnco3 125.282 oco4 1.895318 ocon4 94.762 dih4 -1.675 oco5 1.894269 ocon5 179.209 dih5 81.497 cco6 2.860777 ccon6 107.207 dih6 171.913 nco7 1.892278 ncon7 85.426 dih7 175.444 cco8 1.952326 ccon8 90.827 dih8 -90.135 nco9 2.109746 ncon9 92.127 dih9 84.823 cn10 1.351126 cnco10 115.659 dih10 -137.656 hc11 1.100346 hcco11 108.077 dih11 16.861 hc12 1.096165 hcco12 101.240 dih12 130.334 hc13 1.089970 hcn13 118.412 dih13 -179.130 hc14 1.090144 hcn14 118.373 dih14 174.643 hc15 1.081720 hcn15 114.933 dih15 -0.524 cc16 1.416309 ccn16 126.264 dih16 1.618 co17 1.310796 coco17 127.385 dih17 0.014 cc18 1.423268 cco18 118.661 dih18 -178.795 cc19 1.378071 ccc19 121.315 dih19 -178.699 cc20 1.415353 ccc20 121.114 dih20 -0.259 cc21 1.421988 ccc21 118.095 dih21 179.536 co22 1.311370 coco22 127.253 dih22 87.620 cc23 1.416554 ccn23 126.138 dih23 -6.030 cc24 1.421726 ccc24 118.173 dih24 -179.347 cc25 1.376730 ccc25 121.642 dih25 177.878 cc26 1.415178 ccc26 118.928 dih26 -0.283 cc27 1.423171 cco27 118.672 dih27 -177.770 cn28 1.348580 cnco28 125.260 dih28 41.584 cc29 1.392129 ccn29 122.281 dih29 -179.262 cc30 1.396016 ccc30 118.798 dih30 -0.041 cc31 1.392767 ccn31 121.786 dih31 179.407 cn32 1.412203 cnco32 112.822 dih32 7.087 cn33 1.413251 cnco33 112.759 dih33 176.100 cc34 1.401334 ccn34 126.228 dih34 -174.054 cc35 1.391787 ccc35 120.139 dih35 179.383 cc36 1.399072 ccc36 120.223 dih36 -0.680 cc37 1.401211 ccn37 126.033 dih37 173.050 cc38 1.523124 ccco38 119.342 dih38 -109.042 cc39 1.535759 ccc39 111.969 dih39 -173.750 hc40 1.087525 hcc40 118.225 dih40 -1.706 hc41 1.083754 hcc41 120.326 dih41 179.943 hc42 1.085852 hcc42 119.471 dih42 -179.798 hc43 1.083628 hcc43 117.003 dih43 -1.463 hc44 1.083348 hcc44 119.726 dih44 179.925 hc45 1.084519 hcc45 120.607 dih45 -179.955 hc46 1.083502 hcc46 119.985 dih46 179.933 hc47 1.085848 hcc47 119.401 dih47 179.591 hc48 1.083757 hcc48 120.742 dih48 179.874 hc49 1.087514 hcc49 118.219 dih49 0.959 hc50 1.083191 hcn50 116.284 dih50 0.632 hc51 1.083402 hcc51 120.771 dih51 0.370 hc52 1.084280 hcc52 120.113 dih52 179.202 hc53 1.084255 hcc53 119.699 dih53 179.701 hc54 1.083517 hcc54 120.661 dih54 -1.473 hc55 1.083596 hcc55 116.990 dih55 1.395 hc56 1.099233 hcc56 110.683 dih56 64.964 hc57 1.098171 hcc57 110.182 dih57 -52.646 hc58 1.096311 hcc58 110.729 dih58 59.588 hc59 1.097093 hcc59 111.597 dih59 179.899 hc60 1.096883 hcc60 110.883 dih60 -59.733 Co lanl2dz+p atom 2-10 6-311+g* atom 16-39 6-31g all the H atom 6-31g Thank you very much!