From owner-chemistry@ccl.net Sat Sep 26 07:30:01 2009 From: "Arvydas Tamulis tamulis#itpa.lt" To: CCL Subject: CCL: Workshop on NanoBioTechnologies in Quantum Molecular Level Message-Id: <-40359-090926044425-7563-3pq3f2Yh7sdBPp9bfPdpuw]*[server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Sat, 26 Sep 2009 11:05:32 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis**itpa.lt] Dear Colleagues, You are welcome to the Workshop on NanoBioTechnologies in Quantum Molecular Level, Vilnius University, Faculty of Chemistry, Naugarduko str. 24, October 01, 2009. For more information see http://www.itpa.lt/~tamulis/ and press on the button: NanoBioTechnologies in Quantum Molecular Level With best regards, Arvydas Tamulis From owner-chemistry@ccl.net Sat Sep 26 14:38:00 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim1982_+_yahoo.com" To: CCL Subject: CCL:G: severe error message #2070 Message-Id: <-40360-090926143707-16671-d6FKwuh3ocjmyZox5fW8Ww a server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary="0-393717210-1253990212=:16341" Date: Sat, 26 Sep 2009 11:36:52 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim1982%a%yahoo.com] --0-393717210-1253990212=:16341 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Regarding to long discussion with Aimee, the probelm was the size of the me= mory allocated for the job. ****** Dear Aimee I would love to inform you there is no problem with your=0AGaussian Install= ation.=A0 The problem is returned to the allocated=0Amemory you asked in yo= ur Gaussian input, you ASKED FOR 1500MB=0A(%mem=3D1500MB), it is a huge amo= unt of memory and this is the problem. Decreasing the memory size, for exam= ple, to 15MB (%mem=3D15MB) will=0Asolve the problem. Sincerely; M. Ibrahim ******* Mahmoud A. A. Ibrahim Current Address School of Chemistry, University of Manchester,=20 Oxford Road, Manchester, M13 9PL, United Kingdom. Mahmoud.Ibrahim-2=postgrad.manchester.ac.uk=20 =20 Home Address =20 Chemistry Department, Faculty of Science,=20 Minia University,=20 Minia 61519,Egypt.=20 M.Ibrahim1982=yahoo.com=20 Mobile Phone No.: +20102554083 =20 Land Phone No.: +20226635916=20 Fax No.: +20862342601 --- On Fri, 9/25/09, Aimee Tomlinson altomlinson-.-ngcsu.edu wrote: > From: Aimee Tomlinson altomlinson-.-ngcsu.edu Subject: CCL:G: severe error message #2070 To: "Ibrahim, Mahmoud A. A. " Date: Friday, September 25, 2009, 2:33 PM Sent to CCL by: "Aimee=A0 Tomlinson" [altomlinson*o*ngcsu.edu] I have seen this error before and it was a problem with linking.=A0 I canno= t identify what the problem is this time. It seems to break down upon inclu= sion of larger atom (e.g. Sulfur).=A0 I tried to run a simple calculation o= n thiophene and here is the log file: Entering Link 1 =3D C:\G03W\l1.exe PID=3D=A0 =A0 =A0 3240. =A0=20 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 All Rights Reserved. =A0=20 This is the Gaussian(R) 03 program.=A0 It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. =A0=20 This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. =A0=20 This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. =A0=20 The following legend is applicable only to US Government contracts under FAR: =A0=20 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 RESTRICTED RIGHTS LEGEND =A0=20 Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. =A0=20 Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 =A0=20 =A0=20 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc.=A0 The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program.=A0 By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- =A0=20 Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,=20 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,=20 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,=20 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,=20 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,=20 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,=20 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,=20 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,=20 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,=20 P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,=20 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,=20 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,=20 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,=20 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,=20 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,=20 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,=20 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,=20 Gaussian, Inc., Wallingford CT, 2004. =20 ****************************************** Gaussian 03:=A0 IA32W-G03RevD.01 13-Oct-2005 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 25-Sep-2009=20 ****************************************** %mem=3D1500MB %chk=3DC:\G03W\RAE\CON_A5a\thiophene.chk --------------------------- # opt am1 geom=3Dconnectivity --------------------------- 1/14=3D-1,18=3D50,26=3D3,38=3D1,57=3D2/1,3; 2/9=3D110,17=3D6,18=3D5,40=3D1/2; 3/5=3D2,11=3D9,12=3D1,16=3D1,25=3D1,30=3D1/1; 4/5=3D3,11=3D1,20=3D5,22=3D1,24=3D3,35=3D1/1,2; 6/7=3D2,8=3D2,9=3D2,10=3D2/1; 7//16; 1/14=3D-1,18=3D50/3(3); 2/9=3D110/2; 6/7=3D2,8=3D2,9=3D2,10=3D2/1; 99//99; 2/9=3D110/2; 3/5=3D2,11=3D9,12=3D1,16=3D1,25=3D1,30=3D1/1; 4/5=3D5,11=3D1,16=3D3,20=3D5,22=3D1,24=3D3,35=3D1/1,2; 7//16; 1/14=3D-1,18=3D50/3(-4); 2/9=3D110/2; 6/7=3D2,8=3D2,9=3D2,10=3D2/1; 99//99; For some reason it breaks down at the |1.exe. Any help would be appreciated. -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-393717210-1253990212=:16341 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Regarding to long discussion with Aimee, the = probelm was the size of the memory allocated for the job.
******
Dear= Aimee
I would love to inform you there is no problem with your=0AGaussi= an Installation.  The problem is returned to the allocated=0Amemory yo= u asked in your Gaussian input, you ASKED FOR 1500MB=0A(%mem=3D1500MB), it = is a huge amount of memory and this is the problem. Decreasing the memory s= ize, for example, to 15MB (%mem=3D15MB) will=0Asolve the problem.
Sincer= ely;
M. Ibrahim
*******
Mahmoud A. A. Ibrahim

Current Address<= br>
School of Ch= emistry, University of Manchester,
Oxford Road, Manchester, M13 9PL, Un= ited Kingdom.
Mahmoud.Ibrahim-2=postgrad.manchester.ac.uk
= Home Address
Chemistry Departme= nt, Faculty of Science,
Minia University,
= Minia 61519,Egypt.
M.Ibrahim1982=yahoo.com
Mobile = Phone No.: +20102554083
Land Phone No.: +20226635916
Fax No.: +2086= 2342601


--- On Fri, 9/25/09, Aimee Tomlinson altomlin= son-.-ngcsu.edu <owner-chemistry=ccl.net> wrote:

From: Aimee Tomlinson altomlinson-.-ngcsu.edu <ow= ner-chemistry=ccl.net>
Subject: CCL:G: severe error message #2070
= To: "Ibrahim, Mahmoud A. A. " <m.ibrahim1982=yahoo.com>
Da= te: Friday, September 25, 2009, 2:33 PM

Sent to CCL by: "Aimee  Tomlinson" [altomlinson*o*ngcsu.edu]
I hav= e seen this error before and it was a problem with linking.  I cannot = identify what the problem is this time. It seems to break down upon inclusi= on of larger atom (e.g. Sulfur).  I tried to run a simple calculation = on thiophene and here is the log file:

Entering Link 1 =3D C:\G03W\l1.exe PID=3D      3240.
 
Copyright (= c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
   =               All Rights Reserved.
&= nbsp;
This is the Gaussian(R) 03 program.  It is based on the
= the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussi= an(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) s= ystem (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (cop= yright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 198= 8, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegi= e Mellon
University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered
trad= emark of Gaussian, Inc.
 
This software contains proprietary a= nd confidential information,
including trade secrets, belonging to Gaussian, Inc.
 
This software is provided under written lice= nse and may be
used, copied, transmitted, or stored only in accord with= that
written license.
 
The following legend is applicabl= e only to US Government
contracts under FAR:
 
   = ;                 RESTRICTED RIGHTS= LEGEND
 
Use, reproduction and disclosure by the US Governmen= t is
subject to restrictions as set forth in subparagraphs (a)
and = (c) of the Commercial Computer Software - Restricted
Rights clause in F= AR 52.227-19.
 
Gaussian, Inc.
340 Quinnipiac St., Bldg. 4= 0, Wallingford CT 06492
 
 
-------------------------= --------------------------------------
Warning -- This program may not = be used in any manner that
competes with the business of Gaussian, Inc.= or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any = competitor of
Gaussian, Inc. access to this program.  By using thi= s program,
the user acknowledges that Gaussian, Inc. is engaged in the<= br> business of creating and licensing software in the field of
computa= tional chemistry and represents and warrants to the
licensee that it is= not a competitor of Gaussian, Inc. and that
it will not use this progr= am in any manner prohibited above.
------------------------------------= ---------------------------
 

Cite this work as:
Gauss= ian 03, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E= .. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vre= ven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi= ,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. P= etersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. N= akai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Ba= kken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev,= A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. = Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski,= S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A.= D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G= .. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liash= enko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A= .. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,=
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
G= aussian, Inc., Wallingford CT, 2004.

*****************************= *************
Gaussian 03:  IA32W-G03RevD.01 13-Oct-2005
                25-= Sep-2009
******************************************
%mem=3D1500MB<= br> %chk=3DC:\G03W\RAE\CON_A5a\thiophene.chk
--------------------------= -
# opt am1 geom=3Dconnectivity
---------------------------
1/1= 4=3D-1,18=3D50,26=3D3,38=3D1,57=3D2/1,3;
2/9=3D110,17=3D6,18=3D5,40=3D1= /2;
3/5=3D2,11=3D9,12=3D1,16=3D1,25=3D1,30=3D1/1;
4/5=3D3,11=3D1,20= =3D5,22=3D1,24=3D3,35=3D1/1,2;
6/7=3D2,8=3D2,9=3D2,10=3D2/1;
7//16;=
1/14=3D-1,18=3D50/3(3);
2/9=3D110/2;
6/7=3D2,8=3D2,9=3D2,10=3D= 2/1;
99//99;
2/9=3D110/2;
3/5=3D2,11=3D9,12=3D1,16=3D1,25=3D1,3= 0=3D1/1;
4/5=3D5,11=3D1,16=3D3,20=3D5,22=3D1,24=3D3,35=3D1/1,2;
7//= 16;
1/14=3D-1,18=3D50/3(-4);
2/9=3D110/2;
6/7=3D2,8=3D2,9=3D2,1= 0=3D2/1;
99//99;


For some reason it breaks down at the |1.ex= e.

Any help would be appreciated.



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=0A=0A --0-393717210-1253990212=:16341-- From owner-chemistry@ccl.net Sat Sep 26 22:38:00 2009 From: "Sengen Sun sengensun : yahoo.com" To: CCL Subject: CCL: Who is the best philosopher(s) of science now? Message-Id: <-40361-090926223531-29334-M2HCwVEcpP+IeOo9J5DctA++server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Date: Sat, 26 Sep 2009 19:35:18 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun###yahoo.com] I'd like to read more things from the best philosopher(s) of science (chemi= stry) who are still alive and also universally recognized without significa= nt controversy. I'd like a few recommendations from the CClist members. Any= one's help would be appreciated. In exchange, I'd like to share my favorit= e: So far, the best one I like is Professor John Polanyi. I may be a little bi= ased as I am also a Canadian citizen. At least, his remarks fit to my taste= . For example: http://www.nserc-crsng.gc.ca/Prizes-Prix/Polanyi-Polanyi/Interview-Intervie= w_eng.asp . http://www.nserc-crsng.gc.ca/Prizes-Prix/Herzberg-Herzberg/Profiles-Profils= /JohnCPolanyi_eng.asp . http://nobelprize.org/nobel_prizes/chemistry/articles/polanyi/index.html . Some quotes from above links: "It's like asking, 'Why do you want to stay alive?' The reason is that you = want to achieve something. It=E2=80=99s an outgrowth of being alive that yo= u are challenged to try to discover something." Q: What are the major barriers to scientific discovery and success today?= =20 A: "It is an interesting question =E2=80=93 whether anything has changed in= that regard. I can't see any change. Everybody is reliant on their scienti= fic judgement. You can't be too timid. You've got to ask questions that are= worth asking, and stretch yourself to the limit, but not beyond. There are= no explicit rules guiding scientific judgment =E2=80=93 you have to learn = it from someone who has the quality. That's how we all learned it in the pa= st, and that's how we all learn it today =E2=80=93 we fight to get into the= best laboratories. " Q: What about the role of personal determination to supplement this judgeme= nt? How did you respond when in 1959 your seminal paper providing the first= theoretical description of chemical lasers was rejected by the prestigious= journal Physical Review Letters?=20 A: "That experience is one that all ambitious scientists have. There are tw= o reasons for having a paper rejected =E2=80=93 either it's no good or it's= too new. One has to teach one's students that if you have a new idea, don'= t expect the world of science to embrace it right away. It's as if science = has an immune system and rejects new tissue. And it has to, otherwise it wo= uld have a leg sticking out of its head. You're going to be tested when you= suggest anything new. " I think these are tremendous remarks since Thomas Kuhn, encouraging young p= eople who have determination in scientific discovery. He also gives realist= ic accounts of the reasons for the main stream community to resist new scie= ntific discoveries in the modern era of human civilization. From the positi= ve side, he provides a solution for the resistance to be managed - determin= ation/ persistence/ patience - (a long-term struggle and confrontation as s= aid by Kuhn). A scientific truth won't die.=20 Enjoy!=20 Sengen =0A=0A=0A