From owner-chemistry@ccl.net Fri Oct 31 08:59:01 2008 From: "Suya Zhao suya.zhao:gmail.com" To: CCL Subject: CCL: Download a new release of ADMET software (Volume of distribution, Fraction absorbed, half-life, Caco-2, LD50, MRDD etc) from Quantum Pharmaceuticals. Message-Id: <-37995-081031044118-4634-H1vothDqOzZrBNL3Ismp1A++server.ccl.net> X-Original-From: "Suya Zhao" Content-Type: multipart/alternative; boundary="----=_Part_19135_630505.1225442458812" Date: Fri, 31 Oct 2008 11:40:58 +0300 MIME-Version: 1.0 Sent to CCL by: "Suya Zhao" [suya.zhao^gmail.com] ------=_Part_19135_630505.1225442458812 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline hi Maxim, What else is it but QSPR or QSAR? S.Z. On Wed, Oct 29, 2008 at 6:22 PM, Maxim Kholin maxim.kholin],[q-pharm.com < owner-chemistry##ccl.net> wrote: > Dear Colleagues, > > > > Please download a free trial of new release of q-ADME software from > http://www.q-lead.com/adme_pk (Volume of distribution, Fraction absorbed, > half-life, Caco-2, LogP prediction). Based on entirely different paradigm > than QSPR. > > > > Other trials available for immediate download: > > > > 1. Toxicity prediction > > http://www.q-lead.com/toxicity (maximum recommended daily dose, LD50 > (rodent, dog, rabbit; oral, intravenous, intraperitoneal, subcutaneous) > > > > 2. hERG binding prediction > > http://www.q-lead.com/HERG_cardio_toxicity > > > > 3. Human Serum Albumin Binding Prediction > > http://www.q-lead.com/albumin_plasma_protein_binding > > > > 4. Physical properties prediction > > http://www.q-lead.com/qmol ( Solubility in H2O and DMSO, LogP, > water/octanol etc 12 parameters total). > > > > > > Publications are available at > http://drugdiscoverywizzards.blogspot.com/search/label/publications > > > > > > > > Maxim Kholin > Quantum Pharmaceuticals > Tel. +7(499) 150 8332 > maxim.kholin##q-pharm.com > www.q-pharm.com > www.q-lead.com > > > > > ------=_Part_19135_630505.1225442458812 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline hi Maxim,
What else is it but QSPR or QSAR?

S.Z.


On Wed, Oct 29, 2008 at 6:22 PM, Maxim Kholin maxim.kholin],[q-pharm.com <owner-chemistry##ccl.net> wrote:

Dear Colleagues,

 

Please download a free trial of new release of q-ADME software from http://www.q-lead.com/adme_pk (Volume of distribution, Fraction absorbed, half-life, Caco-2, LogP prediction). Based on entirely different paradigm than QSPR.

 

Other trials available for immediate download:

 

1.      Toxicity prediction

http://www.q-lead.com/toxicity (maximum recommended daily dose, LD50 (rodent, dog, rabbit; oral, intravenous, intraperitoneal, subcutaneous)

 

2.      hERG binding prediction  

http://www.q-lead.com/HERG_cardio_toxicity

 

3.      Human Serum Albumin Binding Prediction  

http://www.q-lead.com/albumin_plasma_protein_binding

 

4.      Physical properties prediction

http://www.q-lead.com/qmol  ( Solubility in H2O and DMSO, LogP, water/octanol etc 12 parameters total).

 

 

 Publications are available at http://drugdiscoverywizzards.blogspot.com/search/label/publications



 

 

Maxim Kholin
Quantum Pharmaceuticals
Tel. +7(499) 150 8332
maxim.kholin##q-pharm.com
www.q-pharm.com
www.q-lead.com

 

 


------=_Part_19135_630505.1225442458812-- From owner-chemistry@ccl.net Fri Oct 31 09:34:00 2008 From: "Yi-wen Dong typ2469|-|163.com" To: CCL Subject: CCL:G: G98 calculation for a quite large molecule crashed ... Message-Id: <-37996-081031092658-26455-0X5ofbA/di9P722Br2ihdw%a%server.ccl.net> X-Original-From: "Yi-wen Dong" Date: Fri, 31 Oct 2008 09:26:54 -0400 Sent to CCL by: "Yi-wen Dong" [typ2469- -163.com] Dear sir, My single point energy calculation for a quite large molecule crashed many times using G98. Would you like to tell me how to deal with it? Thank you. Best wishes Dr. Yi-Ping Tong The output is as follows: Entering Link 1 = e:\programs\g98\l1.exe PID= 2604. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 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. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 31-Oct-2008 ********************************************* %rwf=a 245mw b 245mw c 245mw d 245mw % e 245mw f 245mw g 245mw h 245mw %Nosave %chk=Zn8_NO_o %mem=1580mb Default route: MaxDisk=2000MB ---------------------------------------------------------------------- #p b3lyp/gen pseudo=read opt pop=full iop(3/33=1,3/36=-1) maxdisk=1960 mw Test ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3; 4/11=1/1; 5/5=2,38=4,42=-5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3; 4/5=5,11=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Oct 31 11:24:26 2008, MaxMem= 207093760 cpu: 0.0 From owner-chemistry@ccl.net Fri Oct 31 11:35:00 2008 From: "Boyd, D. boyd[A]chem.iupui.edu" To: CCL Subject: CCL: Gordon Research Conference on Computational Chemistry Message-Id: <-37997-081031110202-5661-MRROhva5d7CEKizadbssPw : server.ccl.net> X-Original-From: "Boyd, D." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Fri, 31 Oct 2008 10:29:31 -0500 MIME-Version: 1.0 Sent to CCL by: "Boyd, D." [boyd]|[chem.iupui.edu] The website for the Gordon Research Conference on Computational Chemistry has been updated with information about the 2008 conference, which was held this past summer, and the 2010 conference, which is being planned. http://chem.iupui.edu/rcc/grccc.html Cordially, Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Department of Chemistry and Chemical Biology Indiana University-Purdue University at Indianapolis From owner-chemistry@ccl.net Fri Oct 31 18:22:01 2008 From: "Radek Kaminski rkaminski.rk.]*[.gmail.com" To: CCL Subject: CCL:G: ADF, Gaussian and orbital enegies Message-Id: <-37998-081031182053-27348-ILQ1iGxck6N6Z+to9ooFzg]*[server.ccl.net> X-Original-From: "Radek Kaminski" Date: Fri, 31 Oct 2008 18:20:49 -0400 Sent to CCL by: "Radek Kaminski" [rkaminski.rk^gmail.com] Hi Everybody, I was wondering about the possibility of calculating and comparing the orbital energies (e.g. HOMO, LUMO) for different type of compounds using data obtained from ADF or Gaussian programs. I know that in ADF the total energy is given as referred to the atoms calculated at the beginning but what about Gaussian? The second, how to compare such energies for different molecules? Thanks for help. All the best Radek Kaminski From owner-chemistry@ccl.net Fri Oct 31 20:26:00 2008 From: "Green Power powergreen##gmail.com" To: CCL Subject: CCL:G: PBC calculations with gaussian Message-Id: <-37999-081031201826-25468-D93sDSvgnmaRqVcRXGbfVA.@.server.ccl.net> X-Original-From: "Green Power" Content-Type: multipart/alternative; boundary="----=_Part_15774_12301873.1225498694765" Date: Fri, 31 Oct 2008 20:18:14 -0400 MIME-Version: 1.0 Sent to CCL by: "Green Power" [powergreen ~ gmail.com] ------=_Part_15774_12301873.1225498694765 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, All, I am doing PBC calcualtions on a semi-conducting or conducting polymer. The intermediate output file indicates that the energy level of HOCO is much higher than LUCO. It seems that there is something wrong with the calculation. Is gaussian program able to deal with electrical conducting systmes? The following is the energy gaps of the outfile grepped with word "gap". I appreciate your comments and suggestions. Alpha HOCO: -10.106346 LUCO: -9.760573 indirect gap: 0.345773 direct gap: 0.345773 (eV) Alpha HOCO: -5.254607 LUCO: -7.137990 indirect gap: -1.883383 direct gap: 0.439553 (eV) Alpha HOCO: -42.188484 LUCO: -45.823242 indirect gap: -3.634758 direct gap: 0.926315 (eV) Tian ------=_Part_15774_12301873.1225498694765 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, All,
I am doing PBC calcualtions on a semi-conducting or conducting polymer. The intermediate output file indicates that the energy level of HOCO is much higher than LUCO. It seems that there is something wrong with the calculation.  Is gaussian program able to deal with electrical conducting systmes?  The following is the energy gaps of the outfile grepped with word "gap". I appreciate your comments and suggestions.

 Alpha HOCO: -10.106346 LUCO:  -9.760573 indirect gap:   0.345773 direct gap:   0.345773 (eV)
 Alpha HOCO:  -5.254607 LUCO:  -7.137990 indirect gap:  -1.883383 direct gap:   0.439553 (eV)
 Alpha HOCO: -42.188484 LUCO: -45.823242 indirect gap:  -3.634758 direct gap:   0.926315 (eV)


Tian

------=_Part_15774_12301873.1225498694765-- From owner-chemistry@ccl.net Fri Oct 31 21:15:00 2008 From: "Leo Duy Le ttduyle . gmail.com" To: CCL Subject: CCL:G: G98 calculation for a quite large molecule crashed ... Message-Id: <-38000-081031211048-6960-7/BvtmUMduWwQW4IAfxbQg%a%server.ccl.net> X-Original-From: "Leo Duy Le" Content-Type: multipart/alternative; boundary="----=_Part_42292_15035226.1225501834962" Date: Fri, 31 Oct 2008 21:10:34 -0400 MIME-Version: 1.0 Sent to CCL by: "Leo Duy Le" [ttduyle_-_gmail.com] ------=_Part_42292_15035226.1225501834962 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, It seems to me that Link 1 could not read the structure of molecule. Make sure that you have proper structure input. Best, Leo On Fri, Oct 31, 2008 at 9:26 AM, Yi-wen Dong typ2469|-|163.com < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: "Yi-wen Dong" [typ2469- -163.com] > Dear sir, > > My single point energy calculation for a quite large molecule crashed many > times using G98. Would you like to tell me how to deal with it? Thank you. > > > Best wishes > > Dr. Yi-Ping Tong > > > > > The output is as follows: > > Entering Link 1 = e:\programs\g98\l1.exe PID= 2604. > > Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. > All Rights Reserved. > > This is part of the Gaussian(R) 98 program. It is based on > the Gaussian 94(TM) 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. > > This software contains proprietary and confidential information, > including trade secrets, belonging to Gaussian, Inc. > > This software is provided under written license and may be > used, copied, transmitted, or stored only in accord with that > written license. > > The following legend is applicable only to US Government > contracts under DFARS: > > RESTRICTED RIGHTS LEGEND > > Use, duplication or disclosure by the US Government is subject > to restrictions as set forth in subparagraph (c)(1)(ii) of the > Rights in Technical Data and Computer Software clause at DFARS > 252.227-7013. > > Gaussian, Inc. > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA > > The following legend is applicable only to US Government > contracts under FAR: > > RESTRICTED RIGHTS LEGEND > > Use, reproduction and disclosure by the US Government is subject > to restrictions as set forth in subparagraph (c) of the > Commercial Computer Software - Restricted Rights clause at FAR > 52.227-19. > > Gaussian, Inc. > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA > > > --------------------------------------------------------------- > 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 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. > --------------------------------------------------------------- > > > Cite this work as: > Gaussian 98, Revision A.9, > M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, > M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., > R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, > A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, > V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, > S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, > K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, > J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, > B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, > R. Gomperts, 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, J. L. Andres, C. Gonzalez, > M. Head-Gordon, E. S. Replogle, and J. A. Pople, > Gaussian, Inc., Pittsburgh PA, 1998. > > ********************************************* > Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 > 31-Oct-2008 > ********************************************* > %rwf=a 245mw b 245mw c 245mw d 245mw > % e 245mw f 245mw g 245mw h 245mw > %Nosave > %chk=Zn8_NO_o > %mem=1580mb > Default route: MaxDisk=2000MB > ---------------------------------------------------------------------- > #p b3lyp/gen pseudo=read opt pop=full iop(3/33=1,3/36=-1) maxdisk=1960 > mw Test > ---------------------------------------------------------------------- > 1/14=-1,18=20,26=3,38=1/1,3; > 2/9=110,17=6,18=5,40=1/2; > 3/5=7,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3; > 4/11=1/1; > 5/5=2,38=4,42=-5/2; > 6/7=3,28=1/1; > 7//1,2,3,16; > 1/14=-1,18=20/3(1); > 99//99; > 2/9=110/2; > 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3; > 4/5=5,11=1,16=2/1; > 5/5=2,38=4,42=-5/2; > 7//1,2,3,16; > 1/14=-1,18=20/3(-5); > 2/9=110/2; > 6/7=3,19=2,28=1/1; > 99/9=1/99; > Leave Link 1 at Fri Oct 31 11:24:26 2008, MaxMem= 207093760 cpu: > 0.0> > > -- Men don't need hands to do things! ------=_Part_42292_15035226.1225501834962 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi,
It seems to me that Link 1 could not read the structure of molecule. Make sure that you have proper structure input.
Best,
Leo

On Fri, Oct 31, 2008 at 9:26 AM, Yi-wen Dong typ2469|-|163.com <owner-chemistry_-_ccl.net> wrote:

Sent to CCL by: "Yi-wen  Dong" [typ2469- -163.com]
Dear sir,

My single point energy calculation for a quite large molecule crashed many times using G98. Would you like to tell me how to deal with it? Thank you.


Best wishes

Dr. Yi-Ping Tong




The output is as follows:

 Entering Link 1 = e:\programs\g98\l1.exe PID=      2604.

 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                 All Rights Reserved.

 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) 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.

 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.

 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.

 The following legend is applicable only to US Government
 contracts under DFARS:

                   RESTRICTED RIGHTS LEGEND

 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

 The following legend is applicable only to US Government
 contracts under FAR:

                   RESTRICTED RIGHTS LEGEND

 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.

 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


 ---------------------------------------------------------------
 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 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.
 ---------------------------------------------------------------


 Cite this work as:
 Gaussian 98, Revision A.9,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
 B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
 R. Gomperts, 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, J. L. Andres, C. Gonzalez,
 M. Head-Gordon, E. S. Replogle, and J. A. Pople,
 Gaussian, Inc., Pittsburgh PA, 1998.

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                 31-Oct-2008
 *********************************************
 %rwf=a 245mw b 245mw c 245mw d 245mw
 % e 245mw f 245mw g 245mw h 245mw
 %Nosave
 %chk=Zn8_NO_o
 %mem=1580mb
 Default route:  MaxDisk=2000MB
 ----------------------------------------------------------------------
 #p b3lyp/gen pseudo=read opt pop=full iop(3/33=1,3/36=-1) maxdisk=1960
 mw Test
 ----------------------------------------------------------------------
 1/14=-1,18=20,26=3,38=1/1,3;
 2/9=110,17=6,18=5,40=1/2;
 3/5=7,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3;
 4/11=1/1;
 5/5=2,38=4,42=-5/2;
 6/7=3,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20/3(1);
 99//99;
 2/9=110/2;
 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,33=1,36=-1/1,2,3;
 4/5=5,11=1,16=2/1;
 5/5=2,38=4,42=-5/2;
 7//1,2,3,16;
 1/14=-1,18=20/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Fri Oct 31 11:24:26 2008, MaxMem=  207093760 cpu:       0.0



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--
Men don't need hands to do things!
------=_Part_42292_15035226.1225501834962-- From owner-chemistry@ccl.net Fri Oct 31 21:50:00 2008 From: "Leo Duy Le ttduyle:gmail.com" To: CCL Subject: CCL:G: ADF, Gaussian and orbital enegies Message-Id: <-38001-081031211434-8564-BCOM5bCjPFQzp5iPbhqvmQ%%server.ccl.net> X-Original-From: "Leo Duy Le" Content-Type: multipart/alternative; boundary="----=_Part_42298_13355279.1225502061071" Date: Fri, 31 Oct 2008 21:14:21 -0400 MIME-Version: 1.0 Sent to CCL by: "Leo Duy Le" [ttduyle() gmail.com] ------=_Part_42298_13355279.1225502061071 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, In Gaussian output, search for [occ./virt.] eigenvalues. Those values are orbital energies. Best, Leo On Fri, Oct 31, 2008 at 6:20 PM, Radek Kaminski rkaminski.rk.,+,.gmail.com < owner-chemistry,+,ccl.net> wrote: > > Sent to CCL by: "Radek Kaminski" [rkaminski.rk^gmail.com] > Hi Everybody, > > I was wondering about the possibility of calculating and comparing the > orbital energies (e.g. HOMO, LUMO) for different type of compounds using > data obtained from ADF or Gaussian programs. I know that in ADF the total > energy is given as referred to the atoms calculated at the beginning but > what about Gaussian? The second, how to compare such energies for different > molecules? > > Thanks for help. > > All the best > > Radek Kaminski> > > -- Men don't need hands to do things! ------=_Part_42298_13355279.1225502061071 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi,
In Gaussian output, search for [occ./virt.] eigenvalues. Those values are orbital energies.
Best,
Leo

On Fri, Oct 31, 2008 at 6:20 PM, Radek Kaminski rkaminski.rk.,+,.gmail.com <owner-chemistry,+,ccl.net> wrote:

Sent to CCL by: "Radek  Kaminski" [rkaminski.rk^gmail.com]
Hi Everybody,

I was wondering about the possibility of calculating and comparing the orbital energies (e.g. HOMO, LUMO) for different type of compounds using data obtained from ADF or Gaussian programs. I know that in ADF the total energy is given as referred to the atoms calculated at the beginning but what about Gaussian? The second, how to compare such energies for different molecules?

Thanks for help.

All the best

Radek Kaminski



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--
Men don't need hands to do things!
------=_Part_42298_13355279.1225502061071-- From owner-chemistry@ccl.net Fri Oct 31 22:25:02 2008 From: "Aron Walsh aronjwalsh ~ gmail.com" To: CCL Subject: CCL:G: PBC calculations with gaussian Message-Id: <-38002-081031213622-22370-Jk4LJqnQ/mUw6F1yBxONZw**server.ccl.net> X-Original-From: "Aron Walsh" Content-Type: multipart/alternative; boundary="----=_Part_58957_8143385.1225501588537" Date: Fri, 31 Oct 2008 19:06:28 -0600 MIME-Version: 1.0 Sent to CCL by: "Aron Walsh" [aronjwalsh:_:gmail.com] ------=_Part_58957_8143385.1225501588537 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Tian, I have never used PBC in gaussian, but it is possible to have a lower LUCO than HOCO, i.e. if the valence band maximum occurs at one point in reciprocal space, but the conduction band minimum occurs at another point (and is lower in energy). For this case you could have both a positive direct gap (vertical excitation), and negative indirect gap (such is the case for rocksalt CdO at the LDA/GGA level). I would suggest to plot a band structure to really understand what is going on. Best, Aron On Fri, Oct 31, 2008 at 6:18 PM, Green Power powergreen##gmail.com < owner-chemistry{}ccl.net> wrote: > Hi, All, > I am doing PBC calcualtions on a semi-conducting or conducting polymer. The > intermediate output file indicates that the energy level of HOCO is much > higher than LUCO. It seems that there is something wrong with the > calculation. Is gaussian program able to deal with electrical conducting > systmes? The following is the energy gaps of the outfile grepped with word > "gap". I appreciate your comments and suggestions. > > Alpha HOCO: -10.106346 LUCO: -9.760573 indirect gap: 0.345773 direct > gap: 0.345773 (eV) > Alpha HOCO: -5.254607 LUCO: -7.137990 indirect gap: -1.883383 direct > gap: 0.439553 (eV) > Alpha HOCO: -42.188484 LUCO: -45.823242 indirect gap: -3.634758 direct > gap: 0.926315 (eV) > > > Tian > > ------=_Part_58957_8143385.1225501588537 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Tian,

I have never used PBC in gaussian, but it is possible to have a lower LUCO than HOCO, i.e. if the valence band maximum occurs at one point in reciprocal space, but the conduction band minimum occurs at another point (and is lower in energy). For this case you could have both a positive direct gap (vertical excitation), and negative indirect gap (such is the case for rocksalt CdO at the LDA/GGA level). 

I would suggest to plot a band structure to really understand what is going on.

Best,
Aron

On Fri, Oct 31, 2008 at 6:18 PM, Green Power powergreen##gmail.com <owner-chemistry{}ccl.net> wrote:
Hi, All,
I am doing PBC calcualtions on a semi-conducting or conducting polymer. The intermediate output file indicates that the energy level of HOCO is much higher than LUCO. It seems that there is something wrong with the calculation.  Is gaussian program able to deal with electrical conducting systmes?  The following is the energy gaps of the outfile grepped with word "gap". I appreciate your comments and suggestions.

 Alpha HOCO: -10.106346 LUCO:  -9.760573 indirect gap:   0.345773 direct gap:   0.345773 (eV)
 Alpha HOCO:  -5.254607 LUCO:  -7.137990 indirect gap:  -1.883383 direct gap:   0.439553 (eV)
 Alpha HOCO: -42.188484 LUCO: -45.823242 indirect gap:  -3.634758 direct gap:   0.926315 (eV)


Tian


------=_Part_58957_8143385.1225501588537-- From owner-chemistry@ccl.net Fri Oct 31 23:06:01 2008 From: "Yi-wen Dong typ2469[*]163.com" To: CCL Subject: CCL:G: Failure calculation of electronic density by G98 Message-Id: <-38003-081031230430-23548-lWH5YcGkJhbc1LcamlUB4A|*|server.ccl.net> X-Original-From: "Yi-wen Dong" Date: Fri, 31 Oct 2008 23:04:27 -0400 Sent to CCL by: "Yi-wen Dong" [typ2469-*-163.com] Dear sir, My G98 calculation for a quite large molecule failed many times. Any comments are highly appreciated. Thank you. Best wishes Dr. Yi-wen Dong The first and the last lines of output as follows: Entering Link 1 = e:\programs\g98\l1.exe PID= 5300. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 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. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.9, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000 31-Oct-2008 ********************************************* %rwf=a 245mw b 245mw c 245mw d 245mw %e 245mw f 245mw g 245mw h 245mw %Nosave %chk=Zn5_NO_d %mem=600mb Default route: MaxDisk=2000MB ---------------------------------------------------------------------- #p b3lyp/gen pseudo=read cube=density scf=direct pop=full maxdisk=1960 mw Test ---------------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1/1,2,3; 4/11=1/1; 5/5=2,32=1,38=4,42=-5/2; 6/7=3,28=1/1,4; 99/5=1,9=1/99; Leave Link 1 at Fri Oct 31 21:27:37 2008, MaxMem= 78643200 cpu: 0.0 (Enter e:\programs\g98\l101.exe) ----------------------- O,N-bridge Zn5 oligomer ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zn O 1 R2 O 1 R3 2 A3 N 1 R4 2 A4 3 D4 0 N 1 R5 2 A5 3 D5 0 C 2 R6 1 A6 3 D6 0 C 3 R7 1 A7 2 D7 0 C 4 R8 1 A8 2 D8 0 C 4 R9 1 A9 8 D9 0 C 5 R10 1 A10 2 D10 0 C 5 R11 1 A11 10 D11 0 N 8 R12 4 A12 1 D12 0 C 6 R13 2 A13 1 D13 0 C 6 R14 2 A14 13 D14 0 C 7 R15 3 A15 1 D15 0 C 7 R16 3 A16 15 D16 0 C 9 R17 4 A17 1 D17 0 C 9 R18 4 A18 17 D18 0 N 10 R19 5 A19 1 D19 0 C 10 R20 5 A20 19 D20 0 C 11 R21 5 A21 1 D21 0 C 11 R22 5 A22 21 D22 0 H 7 R23 3 A23 15 D23 0 C 13 R24 6 A24 2 D24 0 C 14 R25 6 A25 2 D25 0 C 14 R26 6 A26 25 D26 0 C 15 R27 7 A27 3 D27 0 C 16 R28 7 A28 3 D28 0 C 17 R29 9 A29 4 D29 0 C 18 R30 9 A30 4 D30 0 C 12 R31 8 A31 4 D31 0 C 20 R32 10 A32 5 D32 0 C 20 R33 10 A33 32 D33 0 C 21 R34 11 A34 5 D34 0 C 22 R35 11 A35 5 D35 0 C 19 R36 10 A36 5 D36 0 H 13 R37 6 A37 24 D37 0 H 15 R38 7 A38 27 D38 0 H 17 R39 9 A39 29 D39 0 H 21 R40 11 A40 34 D40 0 N 26 R41 14 A41 6 D41 0 N 26 R42 14 A42 41 D42 0 C 24 R43 13 A43 6 D43 0 C 27 R44 15 A44 7 D44 0 C 29 R45 17 A45 9 D45 0 C 31 R46 12 A46 8 D46 0 O 32 R47 20 A47 10 D47 0 C 32 R48 20 A48 47 D48 0 C 33 R49 20 A49 10 D49 0 C 34 R50 21 A50 11 D50 0 C 36 R51 19 A51 10 D51 0 H 24 R52 13 A52 43 D52 0 H 25 R53 14 A53 6 D53 0 H 27 R54 15 A54 44 D54 0 H 28 R55 16 A55 7 D55 0 H 29 R56 17 A56 45 D56 0 H 30 R57 18 A57 9 D57 0 H 31 R58 12 A58 46 D58 0 H 31 R59 12 A59 46 D59 0 H 33 R60 20 A60 49 D60 0 H 34 R61 21 A61 50 D61 0 H 35 R62 22 A62 11 D62 0 H 36 R63 19 A63 51 D63 0 H 36 R64 19 A64 51 D64 0 C 41 R65 26 A65 14 D65 0 C 42 R66 26 A66 14 D66 0 C 42 R67 26 A67 66 D67 0 C 46 R68 31 A68 12 D68 0 Zn 41 R69 26 A69 65 D69 0 C 48 R70 32 A70 20 D70 0 C 51 R71 36 A71 19 D71 0 H 43 R72 24 A72 13 D72 0 H 44 R73 27 A73 15 D73 0 H 45 R74 29 A74 17 D74 0 H 46 R75 31 A75 68 D75 0 H 46 R76 31 A76 68 D76 0 H 48 R77 32 A77 70 D77 0 H 49 R78 33 A78 20 D78 0 H 50 R79 34 A79 21 D79 0 H 51 R80 36 A80 71 D80 0 H 51 R81 36 A81 71 D81 0 H 62 R82 35 A82 22 D82 0 C 65 R83 41 A83 26 D83 0 C 66 R84 42 A84 26 D84 0 C 67 R85 42 A85 26 D85 0 C 68 R86 46 A86 31 D86 0 O 69 R87 41 A87 26 D87 0 N 69 R88 41 A88 87 D88 0 C 71 R89 51 A89 36 D89 0 H 67 R90 42 A90 85 D90 0 H 67 R91 42 A91 85 D91 0 H 68 R92 46 A92 86 D92 0 H 68 R93 46 A93 86 D93 0 H 70 R94 48 A94 32 D94 0 H 71 R95 51 A95 89 D95 0 H 71 R96 51 A96 89 D96 0 C 83 R97 65 A97 41 D97 0 C 84 R98 66 A98 42 D98 0 C 85 R99 67 A99 42 D99 0 C 87 R100 69 A100 41 D100 0 C 88 R101 69 A101 41 D101 0 C 88 R102 69 A102 101 D102 0 H 83 R103 65 A103 97 D103 0 H 84 R104 66 A104 98 D104 0 H 85 R105 67 A105 99 D105 0 H 85 R106 67 A106 99 D106 0 H 86 R107 68 A107 46 D107 0 H 86 R108 68 A108 107 D108 0 H 86 R109 68 A109 107 D109 0 H 89 R110 71 A110 51 D110 0 H 89 R111 71 A111 110 D111 0 H 89 R112 71 A112 110 D112 0 C 99 R113 85 A113 67 D113 0 C 100 R114 87 A114 69 D114 0 C 101 R115 88 A115 69 D115 0 C 101 R116 88 A116 115 D116 0 C 102 R117 88 A117 69 D117 0 N 102 R118 88 A118 117 D118 0 C 100 R119 87 A119 114 D119 0 H 97 R120 83 A120 65 D120 0 H 98 R121 84 A121 66 D121 0 H 99 R122 85 A122 113 D122 0 H 99 R123 85 A123 113 D123 0 C 114 R124 100 A124 87 D124 0 C 119 R125 100 A125 87 D125 0 C 115 R126 101 A126 88 D126 0 C 116 R127 101 A127 88 D127 0 C 117 R128 102 A128 88 D128 0 C 117 R129 102 A129 128 D129 0 C 119 R130 100 A130 125 D130 0 C 118 R131 102 A131 88 D131 0 H 113 R132 99 A132 85 D132 0 H 113 R133 99 A133 132 D133 0 H 113 R134 99 A134 132 D134 0 H 114 R135 100 A135 124 D135 0 H 115 R136 101 A136 126 D136 0 C 124 R137 114 A137 100 D137 0 C 126 R138 115 A138 101 D138 0 O 128 R139 117 A139 102 D139 0 N 130 R140 119 A140 100 D140 0 N 130 R141 119 A141 140 D141 0 C 128 R142 117 A142 139 D142 0 C 129 R143 117 A143 102 D143 0 C 131 R144 118 A144 102 D144 0 H 124 R145 114 A145 137 D145 0 H 125 R146 119 A146 100 D146 0 H 126 R147 115 A147 138 D147 0 H 127 R148 116 A148 101 D148 0 H 129 R149 117 A149 143 D149 0 H 131 R150 118 A150 144 D150 0 H 131 R151 118 A151 144 D151 0 Zn 139 R152 128 A152 117 D152 0 C 142 R153 128 A153 117 D153 0 C 140 R154 130 A154 119 D154 0 C 141 R155 130 A155 119 D155 0 C 141 R156 130 A156 155 D156 0 C 144 R157 131 A157 118 D157 0 H 137 R158 124 A158 114 D158 0 H 138 R159 126 A159 115 D159 0 H 142 R160 128 A160 153 D160 0 H 143 R161 129 A161 117 D161 0 H 144 R162 131 A162 157 D162 0 H 144 R163 131 A163 157 D163 0 O 152 R164 139 A164 128 D164 0 C 154 R165 140 A165 130 D165 0 C 155 R166 141 A166 130 D166 0 C 156 R167 141 A167 130 D167 0 N 152 R168 139 A168 164 D168 0 C 157 R169 144 A169 131 D169 0 H 153 R170 142 A170 128 D170 0 H 156 R171 141 A171 167 D171 0 H 156 R172 141 A172 167 D172 0 H 157 R173 144 A173 169 D173 0 H 157 R174 144 A174 169 D174 0 C 164 R175 152 A175 139 D175 0 C 165 R176 154 A176 140 D176 0 C 166 R177 155 A177 141 D177 0 C 167 R178 156 A178 141 D178 0 C 168 R179 152 A179 139 D179 0 C 168 R180 152 A180 179 D180 0 H 165 R181 154 A181 176 D181 0 H 166 R182 155 A182 177 D182 0 H 167 R183 156 A183 178 D183 0 H 167 R184 156 A184 178 D184 0 H 169 R185 157 A185 144 D185 0 H 169 R186 157 A186 185 D186 0 H 169 R187 157 A187 185 D187 0 C 175 R188 164 A188 152 D188 0 C 175 R189 164 A189 188 D189 0 C 178 R190 167 A190 156 D190 0 N 179 R191 168 A191 152 D191 0 C 179 R192 168 A192 191 D192 0 C 180 R193 168 A193 152 D193 0 C 180 R194 168 A194 193 D194 0 H 176 R195 165 A195 154 D195 0 H 177 R196 166 A196 155 D196 0 H 178 R197 167 A197 190 D197 0 H 178 R198 167 A198 190 D198 0 C 188 R199 175 A199 164 D199 0 C 189 R200 175 A200 164 D200 0 C 189 R201 175 A201 200 D201 0 C 192 R202 179 A202 168 D202 0 C 192 R203 179 A203 202 D203 0 C 193 R204 180 A204 168 D204 0 C 194 R205 180 A205 168 D205 0 C 191 R206 179 A206 168 D206 0 H 188 R207 175 A207 199 D207 0 H 190 R208 178 A208 167 D208 0 H 190 R209 178 A209 208 D209 0 H 190 R210 178 A210 208 D210 0 H 193 R211 180 A211 204 D211 0 N 201 R212 189 A212 175 D212 0 N 201 R213 189 A213 212 D213 0 C 199 R214 188 A214 175 D214 0 O 202 R215 192 A215 179 D215 0 C 202 R216 192 A216 215 D216 0 C 203 R217 192 A217 179 D217 0 C 204 R218 193 A218 180 D218 0 C 206 R219 191 A219 179 D219 0 H 199 R220 188 A220 214 D220 0 H 200 R221 189 A221 175 D221 0 H 203 R222 192 A222 217 D222 0 H 204 R223 193 A223 218 D223 0 H 205 R224 194 A224 180 D224 0 H 206 R225 191 A225 219 D225 0 H 206 R226 191 A226 219 D226 0 C 212 R227 201 A227 189 D227 0 C 213 R228 201 A228 189 D228 0 C 213 R229 201 A229 228 D229 0 Zn 212 R230 201 A230 227 D230 0 C 216 R231 202 A231 192 D231 0 C 219 R232 206 A232 191 D232 0 H 214 R233 199 A233 188 D233 0 H 216 R234 202 A234 231 D234 0 H 217 R235 203 A235 192 D235 0 H 218 R236 204 A236 193 D236 0 H 219 R237 206 A237 232 D237 0 H 219 R238 206 A238 232 D238 0 C 227 R239 212 A239 201 D239 0 C 228 R240 213 A240 201 D240 0 C 229 R241 213 A241 201 D241 0 O 230 R242 212 A242 201 D242 0 N 230 R243 212 A243 242 D243 0 C 232 R244 219 A244 206 D244 0 H 229 R245 213 A245 241 D245 0 H 229 R246 213 A246 241 D246 0 H 231 R247 216 A247 202 D247 0 H 232 R248 219 A248 244 D248 0 H 232 R249 219 A249 244 D249 0 H 237 R250 219 A250 206 D250 0 C 239 R251 227 A251 212 D251 0 C 240 R252 228 A252 213 D252 0 C 241 R253 229 A253 213 D253 0 C 242 R254 230 A254 212 D254 0 C 243 R255 230 A255 212 D255 0 C 243 R256 230 A256 255 D256 0 H 239 R257 227 A257 251 D257 0 H 240 R258 228 A258 252 D258 0 H 241 R259 229 A259 253 D259 0 H 241 R260 229 A260 253 D260 0 H 244 R261 232 A261 219 D261 0 H 244 R262 232 A262 261 D262 0 H 244 R263 232 A263 261 D263 0 C 253 R264 241 A264 229 D264 0 C 254 R265 242 A265 230 D265 0 C 255 R266 243 A266 230 D266 0 C 255 R267 243 A267 266 D267 0 C 256 R268 243 A268 230 D268 0 N 256 R269 243 A269 268 D269 0 C 254 R270 242 A270 265 D270 0 H 251 R271 239 A271 227 D271 0 H 252 R272 240 A272 228 D272 0 H 253 R273 241 A273 264 D273 0 H 253 R274 241 A274 264 D274 0 C 265 R275 254 A275 242 D275 0 C 270 R276 254 A276 242 D276 0 C 266 R277 255 A277 243 D277 0 C 267 R278 255 A278 243 D278 0 C 268 R279 256 A279 243 D279 0 C 268 R280 256 A280 279 D280 0 C 270 R281 254 A281 276 D281 0 C 269 R282 256 A282 243 D282 0 H 264 R283 253 A283 241 D283 0 H 264 R284 253 A284 283 D284 0 H 264 R285 253 A285 283 D285 0 H 265 R286 254 A286 275 D286 0 H 266 R287 255 A287 277 D287 0 C 275 R288 265 A288 254 D288 0 C 277 R289 266 A289 255 D289 0 O 279 R290 268 A290 256 D290 0 N 281 R291 270 A291 254 D291 0 N 281 R292 270 A292 291 D292 0 C 279 R293 268 A293 290 D293 0 C 280 R294 268 A294 256 D294 0 C 282 R295 269 A295 256 D295 0 H 275 R296 265 A296 288 D296 0 H 276 R297 270 A297 254 D297 0 H 277 R298 266 A298 289 D298 0 H 278 R299 267 A299 255 D299 0 H 280 R300 268 A300 294 D300 0 H 282 R301 269 A301 295 D301 0 H 282 R302 269 A302 295 D302 0 Zn 290 R303 279 A303 268 D303 0 C 293 R304 279 A304 268 D304 0 C 291 R305 281 A305 270 D305 0 C 292 R306 281 A306 270 D306 0 C 292 R307 281 A307 306 D307 0 C 295 R308 282 A308 269 D308 0 H 288 R309 275 A309 265 D309 0 H 289 R310 277 A310 266 D310 0 H 293 R311 279 A311 304 D311 0 H 294 R312 280 A312 268 D312 0 H 295 R313 282 A313 308 D313 0 H 295 R314 282 A314 308 D314 0 O 303 R315 290 A315 279 D315 0 C 305 R316 291 A316 281 D316 0 C 306 R317 292 A317 281 D317 0 C 307 R318 292 A318 281 D318 0 N 303 R319 290 A319 315 D319 0 C 308 R320 295 A320 282 D320 0 H 304 R321 293 A321 279 D321 0 H 307 R322 292 A322 318 D322 0 H 307 R323 292 A323 318 D323 0 H 308 R324 295 A324 320 D324 0 H 308 R325 295 A325 320 D325 0 C 315 R326 303 A326 290 D326 0 C 316 R327 305 A327 291 D327 0 C 317 R328 306 A328 292 D328 0 C 318 R329 307 A329 292 D329 0 C 319 R330 303 A330 290 D330 0 C 319 R331 303 A331 330 D331 0 H 316 R332 305 A332 327 D332 0 H 317 R333 306 A333 328 D333 0 H 318 R334 307 A334 329 D334 0 H 318 R335 307 A335 329 D335 0 H 320 R336 308 A336 295 D336 0 H 320 R337 308 A337 336 D337 0 H 320 R338 308 A338 336 D338 0 H 315 R339 303 A339 326 D339 0 C 326 R340 315 A340 303 D340 0 C 326 R341 315 A341 340 D341 0 C 329 R342 318 A342 307 D342 0 N 330 R343 319 A343 303 D343 0 C 331 R344 319 A344 303 D344 0 C 331 R345 319 A345 344 D345 0 H 327 R346 316 A346 305 D346 0 H 328 R347 317 A347 306 D347 0 H 329 R348 318 A348 342 D348 0 H 329 R349 318 A349 342 D349 0 C 340 R350 326 A350 315 D350 0 C 341 R351 326 A351 315 D351 0 C 344 R352 331 A352 319 D352 0 C 345 R353 331 A353 319 D353 0 C 343 R354 330 A354 319 D354 0 H 340 R355 326 A355 350 D355 0 H 342 R356 329 A356 318 D356 0 H 342 R357 329 A357 356 D357 0 H 342 R358 329 A358 356 D358 0 H 344 R359 331 A359 352 D359 0 C 350 R360 340 A360 326 D360 0 C 352 R361 344 A361 331 D361 0 C 354 R362 343 A362 330 D362 0 H 350 R363 340 A363 360 D363 0 H 351 R364 341 A364 326 D364 0 H 352 R365 344 A365 361 D365 0 H 353 R366 345 A366 331 D366 0 H 354 R367 343 A367 362 D367 0 H 354 R368 343 A368 362 D368 0 C 362 R369 354 A369 343 D369 0 H 360 R370 350 A370 340 D370 0 H 361 R371 352 A371 344 D371 0 H 362 R372 354 A372 369 D372 0 H 362 R373 354 A373 369 D373 0 C 369 R374 362 A374 354 D374 0 H 369 R375 362 A375 374 D375 0 H 369 R376 362 A376 374 D376 0 H 374 R377 369 A377 362 D377 0 H 374 R378 369 A378 377 D378 0 H 374 R379 369 A379 377 D379 0 Variables: R2 1.95313 R3 1.9501 R4 2.01509 R5 2.01339 R6 1.31672 R7 1.31509 R8 1.33483 R9 1.3954 R10 1.33357 R11 1.39835 R12 1.35765 R13 1.41688 R14 1.41438 R15 1.40624 R16 1.41689 R17 1.39422 R18 1.38664 R19 1.3637 R20 1.47355 R21 1.39411 R22 1.39485 R23 2.51178 R24 1.37638 R25 1.39819 R26 1.47402 R27 1.38088 R28 1.38968 R29 1.37727 R30 1.39241 R31 1.46712 R32 1.41467 R33 1.39845 R34 1.3714 R35 1.38622 R36 1.4635 R37 0.92902 R38 0.93001 R39 0.93006 R40 0.92993 R41 1.33239 R42 1.36486 R43 1.37486 R44 1.38253 R45 1.39886 R46 1.51164 R47 1.31777 R48 1.41688 R49 1.37602 R50 1.39795 R51 1.51542 R52 0.92913 R53 0.92991 R54 0.92966 R55 0.93032 R56 0.93086 R57 0.93016 R58 0.97003 R59 0.96935 R60 0.92991 R61 0.93102 R62 0.92935 R63 0.96977 R64 0.96941 R65 1.39765 R66 1.39316 R67 1.46326 R68 1.52984 R69 2.01339 R70 1.37558 R71 1.4802 R72 0.93093 R73 0.93026 R74 0.93005 R75 0.97056 R76 0.97031 R77 0.92975 R78 0.93067 R79 0.93011 R80 0.97113 R81 0.9692 R82 25.31584 R83 1.39411 R84 1.38489 R85 1.51579 R86 1.51142 R87 1.95025 R88 2.01592 R89 1.52266 R90 0.96918 R91 0.96937 R92 0.96975 R93 0.96999 R94 0.92986 R95 0.96944 R96 0.9696 R97 1.3708 R98 1.37547 R99 1.48134 R100 1.31509 R101 1.39582 R102 1.33457 R103 0.93068 R104 0.93077 R105 0.96979 R106 0.97082 R107 0.96001 R108 0.96001 R109 0.96047 R110 0.96024 R111 0.95976 R112 0.96083 R113 1.52106 R114 1.40411 R115 1.39418 R116 1.38745 R117 1.47264 R118 1.35931 R119 1.41678 R120 0.93113 R121 0.93061 R122 0.97 R123 0.96865 R124 1.38121 R125 1.38877 R126 1.37727 R127 1.39386 R128 1.41604 R129 1.38986 R130 1.47235 R131 1.46577 R132 0.95994 R133 0.96037 R134 0.9599 R135 0.93075 R136 0.93092 R137 1.3822 R138 1.39835 R139 1.31544 R140 1.33361 R141 1.35892 R142 1.40594 R143 1.38184 R144 1.5119 R145 0.92967 R146 0.92946 R147 0.93086 R148 0.92965 R149 0.92989 R150 0.97003 R151 0.9695 R152 1.9501 R153 1.3807 R154 1.39567 R155 1.39521 R156 1.46537 R157 1.5301 R158 0.93064 R159 0.93053 R160 0.93052 R161 0.92988 R162 0.96965 R163 0.97071 R164 1.95313 R165 1.39471 R166 1.39212 R167 1.51164 R168 2.01341 R169 1.5115 R170 0.92931 R171 0.9701 R172 0.97 R173 0.97022 R174 0.9703 R175 1.31568 R176 1.37727 R177 1.37266 R178 1.53123 R179 1.33151 R180 1.39797 R181 0.93171 R182 0.93158 R183 0.96923 R184 0.97031 R185 0.96001 R186 0.96049 R187 0.95956 R188 1.41686 R189 1.41534 R190 1.51037 R191 1.36475 R192 1.47401 R193 1.39467 R194 1.3956 R195 0.92949 R196 0.93091 R197 0.97022 R198 0.96949 R199 1.37558 R200 1.39819 R201 1.47402 R202 1.41467 R203 1.39898 R204 1.36988 R205 1.38577 R206 1.46197 R207 0.93094 R208 0.96001 R209 0.96081 R210 0.95959 R211 0.92997 R212 1.33151 R213 1.36446 R214 1.37494 R215 1.31642 R216 1.41662 R217 1.37561 R218 1.39935 R219 1.51473 R220 0.93051 R221 0.92991 R222 0.92991 R223 0.92893 R224 0.93007 R225 0.97136 R226 0.96964 R227 1.39755 R228 1.39316 R229 1.46217 R230 2.01369 R231 1.37559 R232 1.48071 R233 0.92905 R234 0.93038 R235 0.9304 R236 0.92988 R237 0.97046 R238 0.97001 R239 1.39474 R240 1.3855 R241 1.51579 R242 1.94956 R243 2.01592 R244 1.52156 R245 0.97078 R246 0.96894 R247 0.92955 R248 0.97021 R249 0.96998 R250 18.45908 R251 1.3702 R252 1.37547 R253 1.4821 R254 1.31417 R255 1.39609 R256 1.33388 R257 0.93066 R258 0.93077 R259 0.96912 R260 0.97007 R261 0.95978 R262 0.96053 R263 0.96083 R264 1.52106 R265 1.4054 R266 1.39418 R267 1.38796 R268 1.47235 R269 1.35907 R270 1.41689 R271 0.92997 R272 0.9305 R273 0.97081 R274 0.96942 R275 1.38199 R276 1.38839 R277 1.37727 R278 1.39333 R279 1.41741 R280 1.38949 R281 1.47264 R282 1.46625 R283 0.96107 R284 0.96035 R285 0.9591 R286 0.92989 R287 0.93014 R288 1.38305 R289 1.39914 R290 1.31509 R291 1.33361 R292 1.35833 R293 1.40624 R294 1.38244 R295 1.51197 R296 0.93025 R297 0.93074 R298 0.93001 R299 0.93044 R300 0.9304 R301 0.96916 R302 0.97056 R303 1.9501 R304 1.38088 R305 1.39524 R306 1.39533 R307 1.46625 R308 1.53123 R309 0.92988 R310 0.93043 R311 0.93138 R312 0.93026 R313 0.9693 R314 0.96985 R315 1.9534 R316 1.39471 R317 1.39343 R318 1.51164 R319 2.01369 R320 1.51037 R321 0.93012 R322 0.97003 R323 0.96935 R324 0.97022 R325 0.96899 R326 1.31777 R327 1.37727 R328 1.37445 R329 1.5301 R330 1.33239 R331 1.39793 R332 0.92964 R333 0.92915 R334 0.96958 R335 0.97191 R336 0.9602 R337 0.96022 R338 0.95918 R339 2.86947 R340 1.41649 R341 1.41438 R342 1.51044 R343 1.36456 R344 1.39474 R345 1.39485 R346 0.92946 R347 0.92908 R348 0.97022 R349 0.96949 R350 1.37584 R351 1.39871 R352 1.37 R353 1.38709 R354 1.4635 R355 0.92998 R356 0.96104 R357 0.96001 R358 0.96044 R359 0.93068 R360 1.37581 R361 1.39865 R362 1.51579 R363 0.92913 R364 0.92896 R365 0.93021 R366 0.93007 R367 0.97129 R368 0.96964 R369 1.48148 R370 0.93039 R371 0.92999 R372 0.97046 R373 0.97001 R374 1.52193 R375 0.96941 R376 0.9702 R377 0.96024 R378 0.95897 R379 0.96064 A3 111.38578 A4 109.47261 A5 102.79345 A6 120.85582 A7 121.52231 A8 123.2937 A9 125.67211 A10 122.49189 A11 126.57003 A12 111.67163 A13 122.61169 A14 120.98942 A15 123.40723 A16 120.19002 A17 130.06841 A18 109.21858 A19 111.62665 A20 122.71865 A21 130.25025 A22 108.77594 A23 89.96997 A24 121.72237 A25 120.36411 A26 121.69858 A27 121.74676 A28 120.90856 A29 116.97233 A30 122.65481 A31 128.03071 A32 121.68304 A33 117.85918 A34 116.89842 A35 121.90893 A36 125.73434 A37 119.18437 A38 119.06197 A39 121.56351 A40 121.58213 A41 122.78108 A42 125.45002 A43 121.08045 A44 121.11327 A45 121.59177 A46 112.55422 A47 120.9355 A48 116.40846 A49 121.45912 A50 121.85432 A51 111.99499 A52 119.42692 A53 119.29742 A54 119.42665 A55 119.26748 A56 119.22291 A57 122.08937 A58 109.11929 A59 109.07886 A60 119.27823 A61 119.02775 A62 121.73678 A63 109.11786 A64 109.16185 A65 106.27286 A66 107.24334 A67 125.71346 A68 111.46106 A69 122.46025 A70 121.70583 A71 114.48865 A72 120.53145 A73 120.79023 A74 118.92956 A75 109.32565 A76 109.29144 A77 119.09668 A78 120.46898 A79 119.10767 A80 108.6222 A81 108.69488 A82 131.94562 A83 130.27077 A84 132.03139 A85 111.9989 A86 113.05698 A87 110.07556 A88 120.52818 A89 113.32538 A90 109.19854 A91 109.16396 A92 109.03573 A93 108.98501 A94 119.44192 A95 108.94021 A96 108.90251 A97 116.88493 A98 116.66941 A99 114.4825 A100 121.55114 A101 125.63617 A102 123.25245 A103 121.57282 A104 121.69793 A105 108.67461 A106 108.57949 A107 109.43069 A108 109.49867 A109 109.45367 A110 109.41777 A111 109.44329 A112 109.42992 A113 113.27851 A114 123.39251 A115 130.10668 A116 109.09574 A117 123.21812 A118 111.66979 A119 120.14983 A120 119.06691 A121 119.12665 A122 108.78336 A123 108.93781 A124 121.80229 A125 120.88558 A126 116.99541 A127 122.47314 A128 120.73056 A129 118.17318 A130 120.75846 A131 128.04677 A132 109.42519 A133 109.42523 A134 109.60971 A135 119.20052 A136 121.47495 A137 121.04164 A138 121.58126 A139 120.2271 A140 123.23736 A141 125.03233 A142 116.37871 A143 121.29731 A144 112.53221 A145 119.60062 A146 119.41703 A147 119.22291 A148 122.00264 A149 119.35369 A150 109.12574 A151 109.1121 A152 121.54916 A153 121.783 A154 105.96124 A155 107.22538 A156 128.12849 A157 111.43257 A158 120.83624 A159 118.93837 A160 119.04961 A161 120.75937 A162 109.42523 A163 109.32183 A164 111.38578 A165 130.13469 A166 131.48461 A167 112.58875 A168 110.02632 A169 113.12562 A170 119.47234 A171 109.0828 A172 109.08982 A173 108.9884 A174 108.94686 A175 120.79792 A176 117.00237 A177 116.06731 A178 111.38578 A179 122.45673 A180 126.58842 A181 121.50132 A182 121.99412 A183 109.26783 A184 109.29144 A185 109.46333 A186 109.38879 A187 109.47792 A188 122.77098 A189 120.92094 A190 113.04731 A191 111.68635 A192 122.83595 A193 130.29374 A194 108.75475 A195 119.20509 A196 118.90197 A197 108.88686 A198 108.98104 A199 121.79618 A200 120.36605 A201 121.69752 A202 121.74612 A203 117.75858 A204 116.97879 A205 121.85574 A206 125.84154 A207 119.08311 A208 109.4033 A209 109.51061 A210 109.4759 A211 121.52432 A212 122.7811 A213 125.42475 A214 121.1336 A215 120.91713 A216 116.34036 A217 121.46226 A218 121.83129 A219 112.05634 A220 119.30366 A221 119.29742 A222 119.31115 A223 119.1673 A224 121.64401 A225 109.13513 A226 109.20637 A227 106.33293 A228 107.21994 A229 125.77775 A230 122.49369 A231 121.80647 A232 114.52268 A233 120.49376 A234 119.04882 A235 120.62641 A236 119.25767 A237 108.68827 A238 108.60918 A239 130.38429 A240 132.04516 A241 111.98924 A242 110.10189 A243 120.53658 A244 113.36436 A245 109.23682 A246 109.22001 A247 119.38695 A248 108.91658 A249 108.8474 A250 116.80203 A251 116.92263 A252 116.68271 A253 114.45986 A254 121.57364 A255 125.60753 A256 123.29333 A257 121.45774 A258 121.6846 A259 108.71789 A260 108.58093 A261 109.53069 A262 109.48113 A263 109.4127 A264 113.25803 A265 123.36756 A266 130.14391 A267 109.06989 A268 123.21518 A269 111.72815 A270 120.20768 A271 119.06861 A272 119.07224 A273 108.83765 A274 108.95262 A275 121.73054 A276 120.89423 A277 116.99541 A278 122.51013 A279 120.71929 A280 118.22215 A281 120.73512 A282 128.09081 A283 109.44796 A284 109.48406 A285 109.55654 A286 119.20681 A287 121.44162 A288 121.1019 A289 121.55917 A290 120.187 A291 123.21768 A292 125.05497 A293 116.40262 A294 121.29463 A295 112.52813 A296 119.47525 A297 119.31616 A298 119.24873 A299 121.9963 A300 119.3087 A301 109.10125 A302 109.03226 A303 121.52231 A304 121.74676 A305 105.97773 A306 107.25135 A307 128.11229 A308 111.33695 A309 120.73998 A310 118.97446 A311 119.06818 A312 120.67059 A313 109.36751 A314 109.32634 A315 111.39965 A316 130.15172 A317 131.46061 A318 112.57147 A319 110.06575 A320 113.04731 A321 119.38282 A322 109.11663 A323 109.06363 A324 108.88686 A325 109.02304 A326 120.7745 A327 117.00237 A328 115.96595 A329 111.44693 A330 122.4847 A331 126.50277 A332 121.45094 A333 122.04224 A334 109.33006 A335 109.38321 A336 109.46153 A337 109.47477 A338 109.55661 A339 163.2481 A340 122.68369 A341 120.95278 A342 113.09826 A343 111.59175 A344 130.35673 A345 108.72066 A346 119.24009 A347 118.88181 A348 108.937 A349 108.91192 A350 121.79112 A351 120.39682 A352 116.94975 A353 121.88624 A354 125.73723 A355 119.14329 A356 109.48119 A357 109.49912 A358 109.4439 A359 121.52161 A360 121.04994 A361 121.87489 A362 111.9794 A363 119.45982 A364 119.32644 A365 119.05048 A366 121.68104 A367 109.11907 A368 109.20487 A369 114.46626 A370 120.48491 A371 119.18269 A372 108.71419 A373 108.61868 A374 113.27514 A375 108.90789 A376 108.88943 A377 109.38224 A378 109.49055 A379 109.41549 D4 -112.92455 D5 117.80348 D6 -63.76603 D7 -60.2727 D8 161.80278 D9 -151.0349 D10 39.77347 D11 -152.22306 D12 -155.5088 D13 17.43311 D14 -178.91308 D15 14.00967 D16 -179.29108 D17 -24.01145 D18 178.46371 D19 -157.28542 D20 -175.86489 D21 -24.94068 D22 -179.5215 D23 -177.63327 D24 -176.94459 D25 176.96884 D26 -175.79175 D27 -178.02021 D28 178.52818 D29 177.26445 D30 -177.66056 D31 -173.35634 D32 -128.0914 D33 175.82569 D34 -179.97373 D35 -179.60383 D36 -168.69617 D37 179.89772 D38 -179.98661 D39 -179.96062 D40 -179.927 D41 128.1186 D42 175.29904 D43 -0.99461 D44 -1.53985 D45 0.78607 D46 99.15458 D47 -1.22842 D48 179.03837 D49 -176.99392 D50 -0.04751 D51 73.84225 D52 179.9305 D53 -179.01053 D54 179.91225 D55 -179.5601 D56 179.99856 D57 179.56063 D58 121.20493 D59 -121.21017 D60 -179.92021 D61 179.92072 D62 179.54116 D63 -121.1142 D64 121.11684 D65 176.13291 D66 -176.41233 D67 169.34772 D68 166.73486 D69 157.04368 D70 -2.0757 D71 -174.87781 D72 179.87738 D73 -178.88868 D74 179.66237 D75 121.05403 D76 -120.95445 D77 -179.92328 D78 -179.99854 D79 -179.73022 D80 121.51776 D81 -121.7834 D82 -26.85034 D83 -179.21484 D84 -179.5602 D85 -73.80018 D86 -72.59289 D87 -158.52461 D88 -119.20751 D89 169.98533 D90 121.10612 D91 -121.08011 D92 -121.31165 D93 121.22391 D94 -178.96732 D95 -121.37089 D96 121.3197 D97 179.91204 D98 -179.07774 D99 175.06117 D100 173.6039 D101 -129.59964 D102 -150.93368 D103 -179.95299 D104 179.94809 D105 -121.69953 D106 121.5044 D107 179.99513 D108 119.94659 D109 -120.01399 D110 179.93497 D111 -120.02184 D112 120.0213 D113 -169.99024 D114 -13.98539 D115 24.15045 D116 -178.58921 D117 -25.11003 D118 -179.39958 D119 179.26164 D120 -179.83885 D121 -179.91155 D122 121.28159 D123 -121.54113 D124 178.00448 D125 -178.52661 D126 -177.34503 D127 177.76331 D128 121.30003 D129 -175.38097 D130 175.19645 D131 173.3365 D132 -179.98529 D133 119.86 D134 -120.10922 D135 179.93109 D136 179.89726 D137 1.59237 D138 -0.78463 D139 3.34216 D140 -121.30794 D141 -179.28126 D142 -179.42724 D143 175.82542 D144 -99.12522 D145 179.98193 D146 179.44732 D147 179.96187 D148 -179.48616 D149 -179.93337 D150 -121.23812 D151 121.08323 D152 -165.30039 D153 1.40031 D154 -179.03205 D155 179.50764 D156 -173.44362 D157 -166.69864 D158 178.91338 D159 -179.60672 D160 179.86954 D161 179.37013 D162 -121.11093 D163 120.87938 D164 -60.30861 D165 -179.06297 D166 177.79259 D167 99.1227 D168 -113.31102 D169 72.52437 D170 178.38884 D171 121.27686 D172 -121.22917 D173 121.38911 D174 -121.27024 D175 -63.7115 D176 177.23961 D177 -178.45672 D178 166.75613 D179 158.56224 D180 -152.35595 D181 -179.97904 D182 179.80801 D183 120.93546 D184 -120.9598 D185 -179.99755 D186 -119.96718 D187 120.09765 D188 17.37772 D189 -178.85593 D190 -72.65065 D191 -157.34089 D192 -175.88599 D193 -24.79786 D194 -179.67026 D195 -179.2486 D196 -179.80254 D197 -121.26552 D198 121.35431 D199 -176.8869 D200 176.93829 D201 -175.80627 D202 -128.02775 D203 175.75181 D204 179.9259 D205 -179.64647 D206 -168.64718 D207 179.9178 D208 -179.92353 D209 119.98149 D210 -119.994 D211 -179.98725 D212 128.10908 D213 175.28727 D214 -1.03574 D215 -1.30143 D216 178.97892 D217 -176.92298 D218 -0.00547 D219 73.7435 D220 179.95503 D221 -179.02445 D222 -179.9204 D223 179.81947 D224 179.5663 D225 -121.10023 D226 121.23182 D227 176.06917 D228 -176.40118 D229 169.37526 D230 157.14565 D231 -1.93502 D232 -174.88388 D233 179.90728 D234 179.82331 D235 -179.91224 D236 -179.69642 D237 121.5926 D238 -121.67038 D239 -179.24322 D240 -179.48796 D241 -73.81769 D242 -158.56712 D243 -119.2089 D244 170.03099 D245 121.11861 D246 -121.17829 D247 -179.02439 D248 -121.42683 D249 121.33234 D250 80.68716 D251 179.96881 D252 -179.08958 D253 175.01268 D254 173.58355 D255 -129.53628 D256 -151.00762 D257 -179.97767 D258 179.91431 D259 -121.69632 D260 121.47482 D261 179.97183 D262 -120.08246 D263 120.02981 D264 -169.9916 D265 -13.99249 D266 24.12001 D267 -178.60938 D268 -25.09417 D269 -179.46275 D270 179.29109 D271 -179.98103 D272 -179.91332 D273 121.30058 D274 -121.49084 D275 177.95742 D276 -178.55224 D277 -177.32796 D278 177.68499 D279 121.22771 D280 -175.24382 D281 175.26019 D282 173.32736 D283 179.98258 D284 119.91801 D285 -120.0139 D286 -179.95719 D287 179.87553 D288 1.6457 D289 -0.76957 D290 3.3703 D291 -121.30873 D292 -179.36566 D293 -179.37644 D294 175.88155 D295 -99.04024 D296 179.82159 D297 179.46699 D298 179.92464 D299 -179.42286 D300 179.8322 D301 -121.3136 D302 121.08586 D303 -165.32127 D304 1.33411 D305 -179.1043 D306 179.52459 D307 -173.39214 D308 -166.75305 D309 178.78676 D310 -179.62938 D311 179.98851 D312 179.3246 D313 -120.9288 D314 120.98364 D315 -60.23158 D316 -179.08116 D317 177.81204 D318 99.09553 D319 -113.35137 D320 72.63105 D321 178.4098 D322 121.21442 D323 -121.2109 D324 121.26552 D325 -121.38507 D326 -63.79142 D327 177.28251 D328 -178.40357 D329 166.70704 D330 158.53207 D331 -152.2868 D332 -179.99517 D333 179.81651 D334 121.09825 D335 -120.92303 D336 179.9295 D337 -119.8916 D338 119.99301 D339 -93.03266 D340 17.4391 D341 -178.92146 D342 -72.58518 D343 -157.32992 D344 -24.88779 D345 -179.53091 D346 -179.30672 D347 -179.8854 D348 -121.33374 D349 121.29676 D350 -176.97831 D351 176.97722 D352 -179.96327 D353 -179.65306 D354 -168.70118 D355 179.94256 D356 179.96145 D357 119.98786 D358 -120.03904 D359 179.96651 D360 -0.95428 D361 -0.04385 D362 73.81482 D363 179.90315 D364 -179.02992 D365 179.93891 D366 179.50849 D367 -121.01027 D368 121.21024 D369 -174.90385 D370 179.88364 D371 -179.68843 D372 121.57758 D373 -121.66599 D374 170.07296 D375 -121.44306 D376 121.32792 D377 179.95305 D378 -119.98752 D379 119.93396 Leave Link 101 at Fri Oct 31 21:27:38 2008, MaxMem= 78643200 cpu: 1.0 (Enter e:\programs\g98\l202.exe) Stoichiometry C170H174N20O10Zn5 Framework group C1[X(C170H174N20O10Zn5)] Deg. of freedom 1131 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: .. 9.261603 No pseudopotential on this center. 377 1 33.950554 -1.865967 12.772608 No pseudopotential on this center. 378 1 31.150524 -2.830987 12.787726 No pseudopotential on this center. 379 1 31.760564 -0.072682 11.892651 No pseudopotential on this center. =================================================================================================================================== There are 2238 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 2238 basis functions 3717 primitive gaussians 737 alpha electrons 737 beta electrons nuclear repulsion energy 65866.0774363464 Hartrees. Leave Link 301 at Fri Oct 31 21:27:38 2008, MaxMem= 78643200 cpu: 0.0 (Enter e:\programs\g98\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 478731 NPrTT= 1571887 LenC2= 144251 LenP2D= 273032. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 2238 RedAO= T NBF= 2238 NBsUse= 2238 1.00D-04 NBFU= 2238 Leave Link 302 at Fri Oct 31 21:32:10 2008, MaxMem= 78643200 cpu: 272.0 (Enter e:\programs\g98\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 31 21:32:14 2008, MaxMem= 78643200 cpu: 3.0 (Enter e:\programs\g98\l401.exe) Projected Huckel Guess. Leave Link 401 at Fri Oct 31 21:36:26 2008, MaxMem= 78643200 cpu: 252.0 (Enter e:\programs\g98\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Virtual orbitals will be shifted by 0.200 hartree. Integral symmetry usage will be decided dynamically. IEnd= 16448346 IEndB= 16448346 NGot= 78643200 MDV= 67254831 LenX= 67254831 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.743642933536051D+05 DIIS: error= 7.99D-01 at cycle 1. T= 3000. Gap= 0.003 NK=0 IS= 1 IE= 2238 NO(<0.9)= 5 NV(>0.1)= 7 735.05e < EF 1.95e >EF Err=9.2D-11 writwa