From owner-chemistry@ccl.net Wed Jan  5 08:29:00 2011
From: "Alex Allardyce aa:-:chemaxon.com" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL: Call for papers: ChemAxon European UGM, May 16-19, 2011, Budapest, Hungary
Message-Id: <-43520-110105061100-25538-8P6nObCXv/bTxqoOoS+H7g]^[server.ccl.net>
X-Original-From: Alex Allardyce <aa/./chemaxon.com>
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Date: Wed, 05 Jan 2011 11:58:55 +0100
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Sent to CCL by: Alex Allardyce [aa/./chemaxon.com]
Excuse cross postings

We are calling for papers for ChemAxon's 2011 European User Group Meeting, to be held on Tuesday and Wednesday, May 17-18th at the Danubius Health Spa Resort on Margit island in the heart of Budapest, Hungary.

The meeting will feature presentations from ChemAxon users, lightning presentations/exhibition from ChemAxon Partners and the latest updates on product developments, as well as discussion shaping future product development. Satelite meetings include end user and developer training and Markush IP forum.

Oral abstract submission deadline is February 28th, poster abstracts May 1st. To find out more visit the meeting page (http://www.chemaxon.com/events/2011_eugm-2/), and to submit an abstract please Register (http://www.chemaxon.com/ugm.php).

To review the archives of previous meetings, including original presentations (slides and video) and meeting reports from Yvonne Martin and Wendy Warr visit this page (http://www.chemaxon.com/library/ugm-presentations/).

We look forward to seeing you there.

BR for 2011
Alex

Satellite meetings

Developer and User training
Preceding the meeting will be a dual track developer and end user Training Day on May 16th, preceding the UGM. To see the topics and schedule visit: Developer Training Day(http://www.chemaxon.com/events/2011_eugm-2/#training--developer). End user: Application Focus Training Day (http://www.chemaxon.com/events/2011_eugm-2/#training--application-focus).

Patent professionals and Markush structure users
Following the UGM on the morning of May 19th, we have a Markush Forum meeting sponsored by Thomson Reuters. A meeting for interested organizations to participate in the further development of ChemAxon's tools for Markush structure enumeration and search. More information here (http://www.chemaxon.com/events/2011_eugm-2/#markush-forum).
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Alex Allardyce
Marketing Dir. ChemAxon


From owner-chemistry@ccl.net Wed Jan  5 09:04:00 2011
From: "Vladimir Chupakhin chupvl * gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: PyMCS - still available?
Message-Id: <-43521-110105033657-22235-wVy+niNOuqFBnw2vsON/jQ:-:server.ccl.net>
X-Original-From: Vladimir Chupakhin <chupvl^gmail.com>
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Date: Wed, 5 Jan 2011 11:35:46 +0300
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Sent to CCL by: Vladimir Chupakhin [chupvl~!~gmail.com]
Hello,

No, the archive seems to be lost for the society :)
Would You be so kind to upload it somewhere?

-- 
Vladimir Chupakhin,
Postdoc at joint project between
Chemoinformatics laboratory and
Structural Chemogenomics group
University of Strasbourg, Strasbourg, France

On Wed, Jan 5, 2011 at 5:39 AM, Andrew Dalke dalke *
dalkescientific.com <owner-chemistry .. ccl.net> wrote:
>
> Sent to CCL by: Andrew Dalke [dalke[-]dalkescientific.com]
> Hi all,
>
>  Many years ago I announced on this list some maximum common
> substructure software I wrote while working for Bioreason.
>
> http://www.ccl.net/cgi-bin/ccl/message-new?1999+06+11+001
>
>> Date: Fri, 11 Jun 1999 02:07:38 -0600
>> From: Andrew Dalke <dalke!A!bioreason.com>
>> Subject: CCL:maximum common substructure
>
>> For those interested, a description of our algorithm and a reference
>> implementation in Python is available from
>>  http://starship.python.net/crew/dalke/MCS/
>
> Did anyone happen to download MCS-1.0.tar.gz and keep it
> for the last 10.5 years, and can make it available to me?
>
> That web site is long gone. The computers I had then are
> long gone. Archive.org has the page but not the source
> package. I've contacted the current copyright holders to
> Bioreason's code, and at best it's in storage somewhere.
>
> Cheers,
>
>                                Andrew
>                                dalke!A!dalkescientific.com
> --
> Want to become better at developing the software you need for your research?
> "Python for Cheminformatics" and "Web Applications Development with Django"
> Leipzig, Germany, 14-18 February. http://www.dalkescientific.com/training/>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt>
>
>


From owner-chemistry@ccl.net Wed Jan  5 09:39:00 2011
From: "Jean Jules FIFEN julesfifen() gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: help
Message-Id: <-43522-110105070017-27311-MIH3XV5k1dQVYJW7m25A7w**server.ccl.net>
X-Original-From: Jean Jules FIFEN <julesfifen::gmail.com>
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Date: Wed, 5 Jan 2011 13:00:05 +0100
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Sent to CCL by: Jean Jules FIFEN [julesfifen===gmail.com]
--0015175ca7bc3aa93a04991820b4
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modify the initial geometry to a more physical one, and eventually add the
key word scf(maxcycle=999).

On 4 January 2011 18:51, Bilel Mansouri bilelmansouri80-,-yahoo.fr <
owner-chemistry#,#ccl.net> wrote:

>
>
>
>
>
>
>
> HI
> > I'm doing a (what I thought was simple) test job of tow water molecules
> whith supermolecule methode using B3LYP
> and I use the following input job
> # opt=(modredundant,maxcycles=999), Int(Grid=ULTRAFIN)  B3LYP/6-311g
> g counterpoise=2
> I have the error message  and i use the keyword int=grid=ultrafine
>
>
>       Item               Value     Threshold  Converged?
>  Maximum Force            0.000882     0.000450     NO
>  RMS     Force            0.000269     0.000300     NO
>
>  Maximum Displacement     0.056470     0.001800     NO
>  RMS     Displacement     0.014132     0.001200     NO
>  Predicted change in Energy=-1.659919D-03
>  Optimization stopped.
>     -- Number of steps exceeded,  NStep= 100
>     -- Flag reset to prevent archiving.
>                            ----------------------------
>                            ! Non-Optimized Parameters !
>                            ! (Angstroms and Degrees)  !
>  --------------------------
> --------------------------
>  ! Name  Definition              Value          Derivative
> Info.                !
>
>  --------------------------------------------------------------------------------
>  ! R1    R(1,3)                  3.9996         -DE/DX =
> -0.0023              !
>  ! R2    R(1,5)                  1.003          -DE/DX =
> 0.0                 !
>  ! R3    R(1,6)                  1.003          -DE/DX =
> 0.0                 !
>  ! R4    R(1,7)                  2.9817         -DE/DX =
> -0.0009              !
>  ! R5    R(1,9)                  3.0732         -DE/DX =
> -0.001               !
>  ! R6    R(2,4)                  3.9997         -DE/DX =
> -0.0029              !
>  ! R7    R(2,7)                  0.9737         -DE/DX =
> 0.0004              !
>  ! R8    R(2,8)                  0.9697         -DE/DX =
> 0.0007              !
>  ! R9    R(3,9)                  0.9722         -DE/DX =
> -0.0013              !
>  ! R10   R(3,10)                 0.9664         -DE/DX =
> -0.0001              !
>  ! R11   R(3,11)                 1.7428         -DE/DX =
> 0.0002              !
>  ! R12   R(4,8)                  4.4728         -DE/DX =
> -0.0008              !
>  ! R13   R(4,11)                 0.981          -DE/DX =
> 0.0003              !
>  ! R14   R(4,12)                 0.9659         -DE/DX =
> 0.0                 !
>  ! A1    A(3,1,5)               99.0096         -DE/DX =
> 0.0                 !
>  ! A2    A(3,1,6)               99.0096         -DE/DX =
> 0.0                 !
>  ! A3    A(3,1,7)               68.5648         -DE/DX =
> 0.0                 !
>  ! A4    A(5,1,6)              104.9845         -DE/DX =
> -0.0007              !
>  ! A5    A(5,1,7)               60.6293         -DE/DX =
> -0.0003              !
>  ! A6    A(5,1,9)              101.859          -DE/DX =
> 0.0001              !
>  ! A7    A(6,1,7)               60.6293         -DE/DX =
> -0.0003              !
>  ! A8    A(6,1,9)              101.859          -DE/DX =
> 0.0001              !
>  ! A9    A(7,1,9)               73.3866         -DE/DX =
> 0.0                 !
>  ! A10   A(4,2,7)                3.2523         -DE/DX =
> 0.001               !
>  ! A11   A(7,2,8)              110.0485         -DE/DX =
> 0.0001              !
>  ! A12   A(1,3,10)             126.5996         -DE/DX =
> 0.0001              !
>  ! A13   A(1,3,11)              96.7028         -DE/DX =
> -0.0001              !
>  ! A14   A(9,3,10)             111.1913         -DE/DX =
> -0.0001              !
>  ! A15   A(9,3,11)             112.1111         -DE/DX =
> 0.0001              !
>  ! A16   A(10,3,11)            136.6976         -DE/DX =
> 0.0                 !
>  ! A17   A(2,4,11)              95.2594         -DE/DX =
> -0.0002              !
>  ! A18   A(2,4,12)             154.9369         -DE/DX =
> -0.0001              !
>  ! A19   A(8,4,11)             106.7444         -DE/DX =
> -0.0002              !
>  ! A20   A(8,4,12)             143.4519         -DE/DX =
> -0.0001              !
>  ! A21   A(11,4,12)            109.8037         -DE/DX =
> 0.0003              !
>  ! A22   L(1,7,2,4,-1)         285.8641         -DE/DX =
> -0.0011              !
>  ! A23   L(3,11,4,2,-1)        168.2659         -DE/DX =
> -0.0003              !
>  ! A24   L(1,7,2,4,-2)         180.0            -DE/DX =
> 0.0                 !
>  ! A25   L(3,11,4,2,-2)        180.0            -DE/DX =
> 0.0                 !
>  ! D1    D(3,1,2,4)              0.0            -DE/DX =
> 0.0                 !
>  ! D2    D(3,1,2,8)            180.0            -DE/DX =
> 0.0                 !
>  ! D3    D(5,1,2,4)            102.9058         -DE/DX =
> 0.0001              !
>  ! D4    D(5,1,2,8)            -77.0942         -DE/DX =
> 0.0001              !
>  ! D5    D(6,1,2,4)           -102.9058         -DE/DX =
> -0.0001              !
>  ! D6    D(6,1,2,8)             77.0942         -DE/DX =
> -0.0001              !
>  ! D7    D(9,1,2,4)              0.0            -DE/DX =
> 0.0                 !
>  ! D8    D(9,1,2,8)            180.0            -DE/DX =
> 0.0                 !
>  ! D9    D(5,1,3,10)           126.5651         -DE/DX =
> 0.0004              !
>  ! D10   D(5,1,3,11)           -53.4349         -DE/DX =
> 0.0004              !
>  ! D11   D(6,1,3,10)          -126.5651         -DE/DX =
> -0.0004              !
>  ! D12   D(6,1,3,11)            53.4349         -DE/DX =
> -0.0004              !
>  ! D13   D(7,1,3,10)           180.0            -DE/DX =
> 0.0                 !
>  ! D14   D(7,1,3,11)             0.0            -DE/DX =
> 0.0                 !
>  ! D15   D(7,2,4,11)           180.0            -DE/DX =
> 0.0                 !
>  ! D16   D(7,2,4,12)             0.0            -DE/DX =
> 0.0                 !
>  ! D17   D(1,3,4,2)              0.0            -DE/DX =
> 0.0                 !
>  ! D18   D(1,3,4,8)              0.0            -DE/DX =
> 0.0                 !
>  ! D19   D(1,3,4,12)           180.0            -DE/DX =
> 0.0                 !
>  ! D20   D(9,3,4,2)              0.0            -DE/DX =
> 0.0                 !
>  ! D21   D(9,3,4,8)              0.0            -DE/DX =
> 0.0                 !
>  ! D22   D(9,3,4,12)           180.0            -DE/DX =
> 0.0                 !
>  ! D23   D(10,3,4,2)           180.0            -DE/DX =
> 0.0                 !
>  ! D24   D(10,3,4,8)           180.0            -DE/DX =
> 0.0                 !
>  ! D25   D(10,3,4,12)            0.0            -DE/DX =
> 0.0                 !
>
>  --------------------------------------------------------------------------------
>  GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
>                           Input orientation:
>  ---------------------------------------------------------------------
>  Center     Atomic     Atomic              Coordinates (Angstroms)
>  Number     Number      Type              X           Y           Z
>  ---------------------------------------------------------------------
>     1          8             0        0.184505    0.000000    0.154984
>     2          8             0        0.033034    0.000000    2.881640
>     3          8             0        4.161469    0.000000    0.583652
>     4          8             0        4.011921    0.000000    3.292071
>     5          1             0       -0.032703   -0.765799    0.712955
>     6          1             0       -0.032703    0.765799    0.712955
>     7          1             0        0.995253    0.000000    3.035531
>     8          1             0       -0.438867    0.000000    3.727326
>     9          1             0        3.261177    0.000000    0.215677
>    10          1             0        4.826475    0.000000   -0.117892
>    11          1             0        4.189967    0.000000    2.324276
>    12          1             0        4.842678    0.000000    3.787965
>  ---------------------------------------------------------------------
>                     Distance matrix (angstroms):
>                     1          2          3          4          5
>      1  O    0.000000
>      2  O    2.730860   0.000000
>      3  O    4.000000   4.724906   0.000000
>      4  O    4.948780   4.000000   2.712545   0.000000
>      5  H    0.972090   2.300862   4.265472   4.857702   0.000000
>      6  H    0.972090   2.300862   4.265472   4.857702   1.531598
>      7  H    2.992467   0.974448   4.004577   3.027557   2.652829
>      8  H    3.626323   0.968439   5.571875   4.472020   3.136535
>      9  H    3.077270   4.186678   0.972590   3.166673   3.418096
>     10  H    4.649983   5.654580   0.966641   3.505901   4.988824
>     11  H    4.555168   4.194133   1.740858   0.984036   4.584076
>     12  H    5.907378   4.894293   3.275922   0.967506   5.814764
>                     6          7          8          9         10
>      6  H    0.000000
>      7  H    2.652829   0.000000
>      8  H    3.136535   1.592257   0.000000
>      9  H    3.418096   3.617456   5.101177   0.000000
>     10  H    4.988824   4.962090   6.519933   1.600445   0.000000
>     11  H    4.584076   3.272932   4.836802   2.304093   2.523753
>     12  H    5.814764   3.920311   5.281894   3.906711   3.905890
>                    11         12
>     11  H    0.000000
>     12  H    1.602627   0.000000
>  Stoichiometry    H8O4
>  Framework group  CS[SG(H6O4),X(H2)]
>  Deg. of freedom    20
>  Full point group                 CS
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup CS      NOp   2
>                          Standard orientation:
>  ---------------------------------------------------------------------
>  Center     Atomic     Atomic              Coordinates (Angstroms)
>  Number     Number      Type              X           Y           Z
>  ---------------------------------------------------------------------
>     1          8             0       -2.501070    0.069787    0.000000
>     2          8             0       -0.827351    2.227623    0.000000
>     3          8             0        0.782472   -2.214584    0.000000
>     4          8             0        2.445684   -0.071777    0.000000
>     5          1             0       -2.299150    0.633470    0.765799
>     6          1             0       -2.299150    0.633470   -0.765799
>     7          1             0        0.000000    1.712804    0.000000
>     8          1             0       -0.629035    3.175540    0.000000
>     9          1             0       -0.138519   -1.901999    0.000000
>    10          1             0        0.824466   -3.180313    0.000000
>    11          1             0        1.945446   -0.919177    0.000000
>    12          1             0        3.398064   -0.242189    0.000000
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      3.6566956      1.7161673      1.1744164
>  **********************************************************************
>             Population analysis using the SCF density.
>  **********************************************************************
>  Electronic spatial extent (au):  <R**2>=   919.2008
>  Charge=     0.0000 electrons
>  Dipole moment (field-independent basis, Debye):
>     X=     1.8028    Y=    -0.6387    Z=     0.0000  Tot=     1.9126
>  Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=   -30.6350   YY=    -7.6894   ZZ=   -26.4884
>    XY=    -5.0915   XZ=     0.0000   YZ=     0.0000
>  Traceless Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=    -9.0307   YY=    13.9149   ZZ=    -4.8841
>    XY=    -5.0915   XZ=     0.0000   YZ=     0.0000
>  Octapole moment (field-independent basis, Debye-Ang**2):
>   XXX=    53.7799  YYY=    -7.6173  ZZZ=     0.0000  XYY=     5.7536
>   XXY=    -2.5321  XXZ=     0.0000  XZZ=    -7.1177  YZZ=     1.2264
>   YYZ=     0.0000  XYZ=     0.0000
>  Hexadecapole moment (field-independent basis, Debye-Ang**3):
>  XXXX=  -509.3830 YYYY=  -156.7525 ZZZZ=   -23.2511 XXXY=    30.6051
>  XXXZ=     0.0000 YYYX=    48.4794 YYYZ=     0.0000 ZZZX=     0.0000
>  ZZZY=     0.0000 XXYY=  -160.2397 XXZZ=   -90.8949 YYZZ=   -82.4570
>  XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=    26.3538
>  Atom   7 needs variable   8=   0.9744477035 but is    0.9720898606
>  Input z-matrix variables are not compatible with final structure.
>
>  FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
>            MAUDE BY TENNYSON
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35
> 2010.
>  Job cpu time:  0 days  1 hours 13 minutes 15.0 seconds.
>  File lengths (MBytes):  RWF=     20 Int=      0 D2E=      0 Chk=     11
> Scr=      1
>  Any insight would be very helpful.
>
>  Thanks!
>
>
>
>
>
>
>


-- 
J. Jules.

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--0015175ca7bc3aa93a04991820b4--


From owner-chemistry@ccl.net Wed Jan  5 10:14:01 2011
From: "Jieying Gao gaojy222+*+hotmail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: Problem runing job in G03
Message-Id: <-43523-110104215006-2887-g2Rn+p48ILQb8jVRdekmoQ]~[server.ccl.net>
X-Original-From: "Jieying  Gao" <gaojy222{:}hotmail.com>
Date: Tue, 4 Jan 2011 21:50:05 -0500


Sent to CCL by: "Jieying  Gao" [gaojy222(-)hotmail.com]
Dear CCL members,
I am facing problem to optimize structure in GO3. The metal Ni catalyzed structure was optimized adpted the oniom method. When I try to use BP86 method for high level (6-31g* for C H O N atoms and SDD for Ni), and HF/sto-3g for low level. I got the following error message:
 Scaled steepest descent with Shift=0.075 failed.
 Search did not lower the energy significantly.
 No lower point found -- switch to steepest descent.
 Search did not lower the energy significantly.
 No lower point found -- run aborted.
 Error termination via Lnk1e in /global/scratch/software/gaussian/g03/l508.exe at Tue Jan  4 14:21:46 2011.
 Job cpu time:  0 days 10 hours 52 minutes  2.6 seconds.
 File lengths (MBytes):  RWF=    100 Int=      0 D2E=      0 Chk=     78 Scr=      1

I used SCF=QC and OPT=CalcFC and still I got the same results.
I therefore request you to send your valuale comments and suggestion.
Thank you.
Sincerely yours, 
Jieying Gao
gaojy222*|*hotmail.com


From owner-chemistry@ccl.net Wed Jan  5 10:49:00 2011
From: "Alex Allardyce aa^chemaxon.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: PR FYI: Thomson Reuters and ChemAxon Partner to Help Speed Drug Discovery for Life Science
Message-Id: <-43524-110105061406-5064-XnHnDmaKnB/kXR+85E3e3w!A!server.ccl.net>
X-Original-From: Alex Allardyce <aa/a\chemaxon.com>
Content-Type: multipart/alternative;
 boundary="------------050205040603010700000203"
Date: Wed, 05 Jan 2011 12:14:06 +0100
MIME-Version: 1.0


Sent to CCL by: Alex Allardyce [aa_-_chemaxon.com]
This is a multi-part message in MIME format.
--------------050205040603010700000203
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 8bit

Excuse cross postings:

I forward this announcement for your interest.
Alex

Thomson Reuters and ChemAxon Partner to Help Speed Drug Discovery for 
Life Science Researchers

/For the first time ever, R&D end users can search and analyze Thomson 
Reuters trusted Markush chemical structures and patents with ChemAxon's 
cheminformatics applications to streamline workflow productivity/

London, UK and Budapest, Hungary -- 4 January 2011 -- The IP Solutions 
business of Thomson Reuters®, the leader in intellectual property 
research and analysis solutions, and ChemAxon, the leader in 
cheminformatics software for the life sciences industry, today announced 
a strategic partnership whereby Thomson Reuters is providing its 
chemical IP Data Feeds -- Markush Structures and patent data to users of 
ChemAxon's JChem chemical software platform. This search and analysis 
solution will speed drug discovery and allow life science researchers to 
easily integrate critical content into their existing systems and workflow.

The Markush structures from Thomson Reuters are part of the company's 
Derwent World Patents Index® (DWPISM) database, the world's most trusted 
and authoritative source of global patent information. The Markush 
database contains essential data on the relationship or "families" of 
550,000 patents, making it the world's leading source for life sciences 
patentability research, competitive intelligence and IP screening.  
ChemAxon's JChem software allows life science professionals to structure 
and visualize chemical compounds for property prediction, virtual 
synthesis, screening and drug design. Through this partnership R&D end 
users can now research and analyze Markush structures using ChemAxon's 
JChem chemical software platform, a means they had no access to before.  
The ability to quickly retrieve this information will now allow R&D end 
users to save time and capitalize on R&D investment.

"The ability to search and visualize complex chemical patents is 
critical to the work of life science R&D professionals. To date, 
however, this has been a challenge as there wasn't a tool that enabled 
R&D end users to do this type of work themselves," said Cindy Poulos, 
vice president of product management, Thomson Reuters. "Through this 
partnership, Thomson Reuters and ChemAxon are making a comprehensive 
worldwide database of chemical compounds widely accessible in a 
user-friendly, flexible format to end users."

"The Markush structures database has become a vital backbone of 
pharmaceutical research in the digital age," said Alex Drjver, CEO of 
ChemAxon.  "By delivering this data directly to the end user in an 
intuitive, flexible format, our clients have access to the functionality 
and data necessary to stay competitive in today's fast-paced, complex 
marketplace."

The Thomson Reuters IP Data Feed - Markush Structures database is 
indexed from 550,000 patent families, plus 1.7 million related, 
exemplified, specific compounds.  It includes patents for 
pharmaceuticals, agrochemicals and general chemistry spanning 26 
patent-issuing authorities.  Markush data is integrated with 
high-quality patent summary data from DWPI, enabling access to enhanced 
patent abstracts, family and assignee details, and relevant 
bibliographic data.  For more information, contact Steve Hajkowski, 
product manager, Thomson Reuters, at 
steve.hajkowski__at__thomsonreuters"{.:{com

About ChemAxon Ltd
ChemAxon is a leader in providing cheminformatics software development 
platforms and applications for the biotechnology, pharmaceutical and 
agrochemical industries. With core capabilities for structure 
visualization, search and management, property prediction, virtual 
synthesis, screening and drug design, ChemAxon focuses upon active 
interaction with users and software portability to create powerful, cost 
effective cross platform solutions and programming interfaces to power 
modern cheminformatics and chemical communication.

About Thomson Reuters
Thomson Reuters is the world's leading source of intelligent information 
for businesses and professionals.  We combine industry expertise with 
innovative technology to deliver critical information to leading 
decision makers in the financial, legal, tax and accounting, healthcare 
and science and media markets, powered by the world's most trusted news 
organization. With headquarters in New York and major operations in 
London and Eagan, Minnesota, Thomson Reuters employs 55,000 people and 
operates in over 100 countries. For more information, go to 
www.thomsonreuters.com.

-- 
*Alex Allardyce*
Marketing Dir.
*ChemAxon**Ltd*.
Maramaros koz 3/A, Budapest, 1037 Hungary
http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa|a|chemaxon.com

--------------050205040603010700000203
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
  <head>

    <meta http-equiv="content-type" content="text/html; charset=ISO-8859-1">
  </head>
  <body bgcolor="#ffffff" text="#000000">
    Excuse cross postings:<br>
    <br>
    I forward this announcement for your interest.<br>
    Alex<br>
    <br>
    Thomson Reuters and ChemAxon Partner to Help Speed Drug Discovery
    for Life Science Researchers<br>
    <br>
    <i>For the first time ever, R&amp;D end users can search and analyze
      Thomson Reuters trusted Markush chemical structures and patents
      with ChemAxon&#8217;s cheminformatics applications to streamline
      workflow productivity</i><br>
    <br>
    London, UK and Budapest, Hungary &#8211; 4 January 2011 &#8211; The IP Solutions
    business of Thomson Reuters&reg;, the leader in intellectual property
    research and analysis solutions, and ChemAxon, the leader in
    cheminformatics software for the life sciences industry, today
    announced a strategic partnership whereby Thomson Reuters is
    providing its chemical IP Data Feeds &#8211; Markush Structures and patent
    data to users of ChemAxon&#8217;s JChem chemical software platform. This
    search and analysis solution will speed drug discovery and allow
    life science researchers to easily integrate critical content into
    their existing systems and workflow.<br>
    <br>
    The Markush structures from Thomson Reuters are part of the
    company&#8217;s Derwent World Patents Index&reg; (DWPISM) database, the
    world&#8217;s most trusted and authoritative source of global patent
    information. The Markush database contains essential data on the
    relationship or &#8220;families&#8221; of 550,000 patents, making it the world&#8217;s
    leading source for life sciences patentability research, competitive
    intelligence and IP screening.&nbsp; ChemAxon&#8217;s JChem software allows
    life science professionals to structure and visualize chemical
    compounds for property prediction, virtual synthesis, screening and
    drug design. Through this partnership R&amp;D end users can now
    research and analyze Markush structures using ChemAxon&#8217;s JChem
    chemical software platform, a means they had no access to before.&nbsp;
    The ability to quickly retrieve this information will now allow
    R&amp;D end users to save time and capitalize on R&amp;D investment.<br>
    <br>
    &#8220;The ability to search and visualize complex chemical patents is
    critical to the work of life science R&amp;D professionals. To date,
    however, this has been a challenge as there wasn&#8217;t a tool that
    enabled R&amp;D end users to do this type of work themselves,&#8221; said
    Cindy Poulos, vice president of product management, Thomson Reuters.
    &#8220;Through this partnership, Thomson Reuters and ChemAxon are making a
    comprehensive worldwide database of chemical compounds widely
    accessible in a user-friendly, flexible format to end users.&#8221; <br>
    <br>
    &#8220;The Markush structures database has become a vital backbone of
    pharmaceutical research in the digital age,&#8221; said Alex Drjver, CEO
    of ChemAxon.&nbsp; &#8220;By delivering this data directly to the end user in
    an intuitive, flexible format, our clients have access to the
    functionality and data necessary to stay competitive in today&#8217;s
    fast-paced, complex marketplace.&#8221;<br>
    <br>
    The Thomson Reuters IP Data Feed - Markush Structures database is
    indexed from 550,000 patent families, plus 1.7 million related,
    exemplified, specific compounds.&nbsp; It includes patents for
    pharmaceuticals, agrochemicals and general chemistry spanning 26
    patent-issuing authorities.&nbsp; Markush data is integrated with
    high-quality patent summary data from DWPI, enabling access to
    enhanced patent abstracts, family and assignee details, and relevant
    bibliographic data.&nbsp; For more information, contact Steve Hajkowski,
    product manager, Thomson Reuters, at
    steve.hajkowski__at__thomsonreuters"{.:{com <br>
    <br>
    About ChemAxon Ltd<br>
    ChemAxon is a leader in providing cheminformatics software
    development platforms and applications for the biotechnology,
    pharmaceutical and agrochemical industries. With core capabilities
    for structure visualization, search and management, property
    prediction, virtual synthesis, screening and drug design, ChemAxon
    focuses upon active interaction with users and software portability
    to create powerful, cost effective cross platform solutions and
    programming interfaces to power modern cheminformatics and chemical
    communication.<br>
    <br>
    About Thomson Reuters<br>
    Thomson Reuters is the world's leading source of intelligent
    information for businesses and professionals.&nbsp; We combine industry
    expertise with innovative technology to deliver critical information
    to leading decision makers in the financial, legal, tax and
    accounting, healthcare and science and media markets, powered by the
    world's most trusted news organization. With headquarters in New
    York and major operations in London and Eagan, Minnesota, Thomson
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From owner-chemistry@ccl.net Wed Jan  5 12:14:00 2011
From: "Vincent Leroux vincent.leroux#,#loria.fr" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Thiazolidinedione Tautomers
Message-Id: <-43525-110105121054-25245-CJriOI/0y9H1Or7KgpcW1g{=}server.ccl.net>
X-Original-From: Vincent Leroux <vincent.leroux..loria.fr>
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Date: Wed, 05 Jan 2011 18:10:40 +0100
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Sent to CCL by: Vincent Leroux [vincent.leroux_._loria.fr]
Hi Nancy,

For generating tautomers, there are various good tools available, e.g.
QUACPAC, MN.TAUTOMER.

In any case, the most stable tautomeric state at a given pH might change
upon binding - I would recommend to use multiple states explicitly for
virtual screening calculations. If you want to pick a single state (e.g.
for MD simulations), it might be better to select a low level state that
binds well rather than the most stable state in solution for the
isolated ligand, if it does not perform as well. Docking followed by
minimization (using the FF that will be used for MD) prior to MD might
greatly help in such a situation.

Vincent



Le 05/01/11 01:55, Nancy nancy5villa#gmail.com a écrit :
> Thanks for the info.  I would greatly appreciate it if anyone can
> provide as much detail as possible as to which of the tautomer(s) is
> most stable in an aqueous solution at ph 7.4.
> 
> Thanks in advance,
> Nancy
> 
> 
> On Tue, Jan 4, 2011 at 7:34 PM, Jeremy R. Greenwood
> <greenwoo^_^yeremoo.homelinux.net
> <mailto:greenwoo^_^yeremoo.homelinux.net>> wrote:
> 
>     Hi Nancy,
> 
>     > I am performing molecular docking and molecular dynamics
>     simulations of
>     > thiazolidinediones (TZDs) binding to the ligand binding domain of the
>     > PPAR-gamma receptor protein.  The thiazolidinedione ring can exist in
>     > numerous different tautomeric states; is there any particular
>     tautomer(s)
>     > that would be dominant, and thus most appropriate for docking and
>     molecular
>     > dynamics simulations, at pH 7.4?
>     >
>     > I have read the article "Metformin and glitazones: does similarity in
>     > biomolecular mechanism originate from tautomerism in these drugs?"
>     J. Phys.
>     > Org. Chem. 2008, 21 30–33, as a reference, but it does make it
>     clear as to
>     > which tautomer is most appropriate for simulating binding to a
>     receptor
>     > protein at pH 7.4.
> 
>     Since it is an acidic heterocycle, and since it is acting as
>     a bioisostere for the acid group on the endogenous ligand,
>     I recommend you simply deprotonate it (and adjust the surrounding
>     protein to match accordingly). There's only one reasonable tautomer
>     of the conjugate base anion (although you can represent it various ways,
>     with the formal -1 charge on the deprotonated nitrogen or either
>     oxygen).
> 
>     hope this helps,
> 
>     --Jeremy
> 
>


From owner-chemistry@ccl.net Wed Jan  5 14:00:00 2011
From: "=?iso-8859-15?q?=D6d=F6n_Farkas?= farkas|,|chem.elte.hu" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL:G: help
Message-Id: <-43526-110105103950-7933-dV52eDtOJryM05l2RRF0Xw!=!server.ccl.net>
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Date: Wed, 5 Jan 2011 16:39:25 +0100
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Sent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas:-:chem.elte.hu]
Hi!

It seems, that this version of G03 did not apply your request for the maximum 
number of optimization cycles. It seems strange, however, if you try 
restarting it with the same input just adding the "restart" keyword to the 
Opt options, it might help.

Good luck, if it still does not work, you can contact me directly.

Ödön

Odon Farkas
Associate Professor
Laboratory of Chemical Informatics
Institute of Chemistry
Eötvös Loránd University, Budapest
1/A Pázmány Péter sétány
H-1117 Budapest, Hungary
Cellphone: +36-30-2553111
On Tuesday 04 January 2011 18:51:53 Bilel Mansouri bilelmansouri80-,-yahoo.fr 
wrote:
> HI
>
> > I'm doing a (what I thought was simple) test job of tow water molecules
> > whith supermolecule methode using B3LYP
>
> and I use the following input job
> # opt=(modredundant,maxcycles=999), Int(Grid=ULTRAFIN)  B3LYP/6-311g
> g counterpoise=2
> I have the error message  and i use the keyword int=grid=ultrafine
>  
>  
>       Item               Value     Threshold  Converged?
>  Maximum Force            0.000882     0.000450     NO
>  RMS     Force            0.000269     0.000300     NO
>
>
>
> Maximum Displacement     0.056470     0.001800     NO
>  RMS     Displacement     0.014132     0.001200     NO
>  Predicted change in Energy=-1.659919D-03
>  Optimization stopped.
>     -- Number of steps exceeded,  NStep= 100
>     -- Flag reset to prevent archiving.
>                            ----------------------------
>                            ! Non-Optimized Parameters !
>                            ! (Angstroms and Degrees)  !
>  --------------------------                           
> -------------------------- ! Name  Definition              Value         
> Derivative Info.                !
> ---------------------------------------------------------------------------
>----- ! R1    R(1,3)                  3.9996         -DE/DX =  
> -0.0023              ! ! R2    R(1,5)                  1.003         
> -DE/DX =    0.0                 ! ! R3    R(1,6)                 
> 1.003          -DE/DX =    0.0                 ! ! R4   
> R(1,7)                  2.9817         -DE/DX =   -0.0009              ! !
> R5    R(1,9)                  3.0732         -DE/DX =  
> -0.001               ! ! R6    R(2,4)                  3.9997        
> -DE/DX =   -0.0029              ! ! R7    R(2,7)                 
> 0.9737         -DE/DX =    0.0004              ! ! R8   
> R(2,8)                  0.9697         -DE/DX =    0.0007              ! !
> R9    R(3,9)                  0.9722         -DE/DX =  
> -0.0013              ! ! R10   R(3,10)                 0.9664        
> -DE/DX =   -0.0001              ! ! R11   R(3,11)                
> 1.7428         -DE/DX =    0.0002              ! ! R12  
> R(4,8)                  4.4728         -DE/DX =   -0.0008              ! !
> R13   R(4,11)                 0.981          -DE/DX =   
> 0.0003              ! ! R14   R(4,12)                 0.9659         -DE/DX
> =    0.0                 ! ! A1    A(3,1,5)               99.0096        
> -DE/DX =    0.0                 ! ! A2    A(3,1,6)              
> 99.0096         -DE/DX =    0.0                 ! ! A3   
> A(3,1,7)               68.5648         -DE/DX =    0.0                 ! !
> A4    A(5,1,6)              104.9845         -DE/DX =  
> -0.0007              ! ! A5    A(5,1,7)               60.6293        
> -DE/DX =   -0.0003              ! ! A6    A(5,1,9)             
> 101.859          -DE/DX =    0.0001              ! ! A7   
> A(6,1,7)               60.6293         -DE/DX =   -0.0003              ! !
> A8    A(6,1,9)              101.859          -DE/DX =   
> 0.0001              ! ! A9    A(7,1,9)               73.3866         -DE/DX
> =    0.0                 ! ! A10   A(4,2,7)                3.2523        
> -DE/DX =    0.001               ! ! A11   A(7,2,8)             
> 110.0485         -DE/DX =    0.0001              ! ! A12  
> A(1,3,10)             126.5996         -DE/DX =    0.0001              ! !
> A13   A(1,3,11)              96.7028         -DE/DX =  
> -0.0001              ! ! A14   A(9,3,10)             111.1913        
> -DE/DX =   -0.0001              ! ! A15   A(9,3,11)            
> 112.1111         -DE/DX =    0.0001              ! ! A16  
> A(10,3,11)            136.6976         -DE/DX =    0.0                 ! !
> A17   A(2,4,11)              95.2594         -DE/DX =  
> -0.0002              ! ! A18   A(2,4,12)             154.9369        
> -DE/DX =   -0.0001              ! ! A19   A(8,4,11)            
> 106.7444         -DE/DX =   -0.0002              ! ! A20  
> A(8,4,12)             143.4519         -DE/DX =   -0.0001              ! !
> A21   A(11,4,12)            109.8037         -DE/DX =   
> 0.0003              ! ! A22   L(1,7,2,4,-1)         285.8641         -DE/DX
> =   -0.0011              ! ! A23   L(3,11,4,2,-1)        168.2659        
> -DE/DX =   -0.0003              ! ! A24   L(1,7,2,4,-2)        
> 180.0            -DE/DX =    0.0                 ! ! A25  
> L(3,11,4,2,-2)        180.0            -DE/DX =    0.0                 ! !
> D1    D(3,1,2,4)              0.0            -DE/DX =   
> 0.0                 ! ! D2    D(3,1,2,8)            180.0            -DE/DX
> =    0.0                 ! ! D3    D(5,1,2,4)            102.9058        
> -DE/DX =    0.0001              ! ! D4    D(5,1,2,8)           
> -77.0942         -DE/DX =    0.0001              ! ! D5   
> D(6,1,2,4)           -102.9058         -DE/DX =   -0.0001              ! !
> D6    D(6,1,2,8)             77.0942         -DE/DX =  
> -0.0001              ! ! D7    D(9,1,2,4)              0.0           
> -DE/DX =    0.0                 ! ! D8    D(9,1,2,8)           
> 180.0            -DE/DX =    0.0                 ! ! D9   
> D(5,1,3,10)           126.5651         -DE/DX =    0.0004              ! !
> D10   D(5,1,3,11)           -53.4349         -DE/DX =   
> 0.0004              ! ! D11   D(6,1,3,10)          -126.5651         -DE/DX
> =   -0.0004              ! ! D12   D(6,1,3,11)            53.4349        
> -DE/DX =   -0.0004              ! ! D13   D(7,1,3,10)          
> 180.0            -DE/DX =    0.0                 ! ! D14  
> D(7,1,3,11)             0.0            -DE/DX =    0.0                 ! !
> D15   D(7,2,4,11)           180.0            -DE/DX =   
> 0.0                 ! ! D16   D(7,2,4,12)             0.0            -DE/DX
> =    0.0                 ! ! D17   D(1,3,4,2)              0.0           
> -DE/DX =    0.0                 ! ! D18   D(1,3,4,8)             
> 0.0            -DE/DX =    0.0                 ! ! D19  
> D(1,3,4,12)           180.0            -DE/DX =    0.0                 ! !
> D20   D(9,3,4,2)              0.0            -DE/DX =   
> 0.0                 ! ! D21   D(9,3,4,8)              0.0            -DE/DX
> =    0.0                 ! ! D22   D(9,3,4,12)           180.0           
> -DE/DX =    0.0                 ! ! D23   D(10,3,4,2)          
> 180.0            -DE/DX =    0.0                 ! ! D24  
> D(10,3,4,8)           180.0            -DE/DX =    0.0                 ! !
> D25   D(10,3,4,12)            0.0            -DE/DX =   
> 0.0                 !
> ---------------------------------------------------------------------------
>-----
> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
> Input orientation:
> ---------------------------------------------------------------------
> Center     Atomic     Atomic              Coordinates (Angstroms)
> Number     Number      Type              X           Y           Z
> ---------------------------------------------------------------------
> 1          8             0        0.184505    0.000000    0.154984
> 2          8             0        0.033034    0.000000    2.881640
> 3          8             0        4.161469    0.000000    0.583652
> 4          8             0        4.011921    0.000000    3.292071
> 5          1             0       -0.032703   -0.765799    0.712955
> 6          1             0       -0.032703    0.765799    0.712955
> 7          1             0        0.995253    0.000000    3.035531
> 8          1             0       -0.438867    0.000000    3.727326
> 9          1             0        3.261177    0.000000    0.215677
> 10          1             0        4.826475    0.000000   -0.117892
> 11          1             0        4.189967    0.000000    2.324276
> 12          1             0        4.842678    0.000000    3.787965
> ---------------------------------------------------------------------
> Distance matrix (angstroms):
>                     1          2          3          4          5
>      1  O    0.000000
>      2  O    2.730860   0.000000
>      3  O    4.000000   4.724906   0.000000
>      4  O    4.948780   4.000000   2.712545   0.000000
>      5  H    0.972090   2.300862   4.265472   4.857702   0.000000
>      6  H    0.972090   2.300862   4.265472   4.857702   1.531598
>      7  H    2.992467   0.974448   4.004577   3.027557   2.652829
>      8  H    3.626323   0.968439   5.571875   4.472020   3.136535
>      9  H    3.077270   4.186678   0.972590   3.166673   3.418096
>     10  H    4.649983   5.654580   0.966641   3.505901   4.988824
>     11  H    4.555168   4.194133   1.740858   0.984036   4.584076
>     12  H    5.907378   4.894293   3.275922   0.967506   5.814764
>                     6          7          8          9         10
>      6  H    0.000000
>      7  H    2.652829   0.000000
>      8  H    3.136535   1.592257   0.000000
>      9  H    3.418096   3.617456   5.101177   0.000000
>     10  H    4.988824   4.962090   6.519933   1.600445   0.000000
>     11  H    4.584076   3.272932   4.836802   2.304093   2.523753
>     12  H    5.814764   3.920311   5.281894   3.906711   3.905890
>                    11         12
>     11  H    0.000000
>     12  H    1.602627   0.000000
>  Stoichiometry    H8O4
>  Framework group  CS[SG(H6O4),X(H2)]
>  Deg. of freedom    20
>  Full point group                 CS
>  Largest Abelian subgroup         CS      NOp   2
>  Largest concise Abelian subgroup CS      NOp   2
>                          Standard orientation:                        
>  ---------------------------------------------------------------------
>  Center     Atomic     Atomic              Coordinates (Angstroms)
>  Number     Number      Type              X           Y           Z
>  ---------------------------------------------------------------------
>     1          8             0       -2.501070    0.069787    0.000000
>     2          8             0       -0.827351    2.227623    0.000000
>     3          8             0        0.782472   -2.214584    0.000000
>     4          8             0        2.445684   -0.071777    0.000000
>     5          1             0       -2.299150    0.633470    0.765799
>     6          1             0       -2.299150    0.633470   -0.765799
>     7          1             0        0.000000    1.712804    0.000000
>     8          1             0       -0.629035    3.175540    0.000000
>     9          1             0       -0.138519   -1.901999    0.000000
>    10          1             0        0.824466   -3.180313    0.000000
>    11          1             0        1.945446   -0.919177    0.000000
>    12          1             0        3.398064   -0.242189    0.000000
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      3.6566956      1.7161673      1.1744164
>  **********************************************************************
>             Population analysis using the SCF density.
>  **********************************************************************
>  Electronic spatial extent (au):  <R**2>=   919.2008
>  Charge=     0.0000 electrons
>  Dipole moment (field-independent basis, Debye):
>     X=     1.8028    Y=    -0.6387    Z=     0.0000  Tot=     1.9126
>  Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=   -30.6350   YY=    -7.6894   ZZ=   -26.4884
>    XY=    -5.0915   XZ=     0.0000   YZ=     0.0000
>  Traceless Quadrupole moment (field-independent basis, Debye-Ang):
>    XX=    -9.0307   YY=    13.9149   ZZ=    -4.8841
>    XY=    -5.0915   XZ=     0.0000   YZ=     0.0000
>  Octapole moment (field-independent basis, Debye-Ang**2):
>   XXX=    53.7799  YYY=    -7.6173  ZZZ=     0.0000  XYY=     5.7536
>   XXY=    -2.5321  XXZ=     0.0000  XZZ=    -7.1177  YZZ=     1.2264
>   YYZ=     0.0000  XYZ=     0.0000
>  Hexadecapole moment (field-independent basis, Debye-Ang**3):
>  XXXX=  -509.3830 YYYY=  -156.7525 ZZZZ=   -23.2511 XXXY=    30.6051
>  XXXZ=     0.0000 YYYX=    48.4794 YYYZ=     0.0000 ZZZX=     0.0000
>  ZZZY=     0.0000 XXYY=  -160.2397 XXZZ=   -90.8949 YYZZ=   -82.4570
>  XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=    26.3538
>  Atom   7 needs variable   8=   0.9744477035 but is    0.9720898606
>  Input z-matrix variables are not compatible with final structure.
>
>  FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
>            MAUDE BY TENNYSON
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35
> 2010. Job cpu time:  0 days  1 hours 13 minutes 15.0 seconds.
>  File lengths (MBytes):  RWF=     20 Int=      0 D2E=      0 Chk=     11
> Scr=      1
>
>  Any insight would be very helpful.
>
>
>  Thanks!


From owner-chemistry@ccl.net Wed Jan  5 16:22:00 2011
From: "Olawale Lukman Olasunkanmi waleolasunkanmi#,#gmail.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: help!
Message-Id: <-43527-110105142427-28305-GYEzD94zrQ6QUxQqPA3vZg ~~ server.ccl.net>
X-Original-From: "Olawale Lukman Olasunkanmi" <waleolasunkanmi!A!gmail.com>
Date: Wed, 5 Jan 2011 14:24:25 -0500


Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi]~[gmail.com]
I am currently working on the prediction of thermodynamic stabilities of some novel diphenanthroline complexes of transition metals (including Ni2+, Pt2+, Fe2+). I intend to calculate enthalpy, entropy, free energy, homo and lumo energies, strain energy, dipole moment, standard heat of formation, standard free energy of formation, heat capacity. This is my Msc research and I am currently facing a challenge of getting the necessary software/CPU to run the calculation. I need someone to assist me with the calculation or give me a link to a e-lab or better still collaborate with me on the work. I also need your suggestions as regards what other parameters you think I may need to compute. Thank you.


From owner-chemistry@ccl.net Wed Jan  5 16:57:00 2011
From: "Delwar Hossain hossaind2004+*+yahoo.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: help
Message-Id: <-43528-110105112530-20058-0ceWx6x8H6ey427xNxN6Ig^_^server.ccl.net>
X-Original-From: Delwar Hossain <hossaind2004\a/yahoo.com>
Content-Type: multipart/alternative; boundary="0-851426031-1294244716=:3378"
Date: Wed, 5 Jan 2011 08:25:16 -0800 (PST)
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Sent to CCL by: Delwar Hossain [hossaind2004 ~ yahoo.com]
--0-851426031-1294244716=:3378
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Increase number of optimization step. If water molecule is oscillating back=
 and =0Aforth in a very shallow potential energy surface, using CalcFC (or =
SCF=3DQC) may =0Ahelp.=0AThanks,=0ADelwar=0A=0A=0A=0A=0A=0A________________=
________________=0AFrom: "Bilel Mansouri bilelmansouri80-,-yahoo.fr" <owner=
-chemistry.^_^.ccl.net>=0ATo: "Hossain, Delwar " <hossaind2004.^_^.yahoo.co=
m>=0ASent: Tue, January 4, 2011 11:51:53 AM=0ASubject: CCL:G: help=0A=0A=0A=
=0A=0A=0A>=0A>=0A>=0A>=0A>>=0A>>=0A>>>=0A>>>=0A>>>>=0A>>>>HI=0A>>>>> I'm do=
ing a (what I thought was simple) test job of=A0tow=A0water molecules whith=
 =0A>>>>>supermolecule methode=A0using B3LYP=0A>>>>and I use the following =
input job =0A>>>># opt=3D(modredundant,maxcycles=3D999), Int(Grid=3DULTRAFI=
N)=A0 B3LYP/6-311g=0A>>>>g counterpoise=3D2=0A>>>>I have the error message=
=A0=A0and i use the keyword int=3Dgrid=3Dultrafine=0A>>>>=0A>>>>=0A>>>>=A0=
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=A0 Threshold=A0 Converged?=0A>>>>=A0Maximum Force=A0=A0=A0=A0=A0=A0=A0=A0=
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=A0 0.014132=A0=A0=A0=A0 0.001200=A0=A0=A0=A0 NO =0A>>>>>=A0Predicted chang=
e in Energy=3D-1.659919D-03=0A>>>>>=A0Optimization stopped.=0A>>>>>=A0=A0=
=A0 -- Number of steps exceeded,=A0 NStep=3D 100=0A>>>>>=A0=A0=A0 -- Flag r=
eset to prevent archiving.=0A>>>>>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ----------------------------=0A>>>>=
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=A0=A0 ! Non-Optimized Parameters !=0A>>>>>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 ! (Angstroms and Degrees)=
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=0A>>>>>=A0! A2=A0=A0=A0 A(3,1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
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>>>>>!=0A>>>>>=A0! A4=A0=A0=A0 A(5,1,6)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
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>>>>!=0A>>>>>=A0! A18=A0=A0 A(2,4,12)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=
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lian subgroup=A0=A0=A0=A0=A0=A0=A0=A0 CS=A0=A0=A0=A0=A0 NOp=A0=A0 2=0A>>>>>=
=A0Largest concise Abelian subgroup CS=A0=A0=A0=A0=A0 NOp=A0=A0 2=0A>>>>>=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 St=
andard orientation:=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0 =0A>>>>>=A0---------------------------------------------=
------------------------=0A>>>>>=A0Center=A0=A0=A0=A0 Atomic=A0=A0=A0=A0 At=
omic=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Coordinates (Angstroms)=0A>>>>>=
=A0Number=A0=A0=A0=A0 Number=A0=A0=A0=A0=A0 Type=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 X=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Y=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0 Z=0A>>>>>=A0-----------------------------------------------------------=
----------=0A>>>>>=A0=A0=A0 1=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -2.501070=A0=A0=A0 0.069787=A0=A0=
=A0 0.000000=0A>>>>>=A0=A0=A0 2=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -0.827351=A0=A0=A0 2.227623=A0=A0=
=A0 0.000000=0A>>>>>=A0=A0=A0 3=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 0.782472=A0=A0 -2.214584=A0=A0=
=A0 0.000000=0A>>>>>=A0=A0=A0 4=A0=A0=A0=A0=A0=A0=A0=A0=A0 8=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 2.445684=A0=A0 -0.071777=A0=A0=
=A0 0.000000=0A>>>>>=A0=A0=A0 5=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -2.299150=A0=A0=A0 0.633470=A0=A0=
=A0 0.765799=0A>>>>>=A0=A0=A0 6=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -2.299150=A0=A0=A0 0.633470=A0=A0=
 -0.765799=0A>>>>>=A0=A0=A0 7=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 0.000000=A0=A0=A0 1.712804=A0=
=A0=A0 0.000000=0A>>>>>=A0=A0=A0 8=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -0.629035=A0=A0=A0 3.175540=A0=
=A0=A0 0.000000=0A>>>>>=A0=A0=A0 9=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0 -0.138519=A0=A0 -1.901999=A0=
=A0=A0 0.000000=0A>>>>>=A0=A0 10=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 0.824466=A0=A0 -3.180313=A0=
=A0=A0 0.000000=0A>>>>>=A0=A0 11=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 1.945446=A0=A0 -0.919177=A0=
=A0=A0 0.000000=0A>>>>>=A0=A0 12=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0 0=A0=A0=A0=A0=A0=A0=A0 3.398064=A0=A0 -0.242189=A0=
=A0=A0 0.000000=0A>>>>>=A0-------------------------------------------------=
--------------------=0A>>>>>=A0Rotational constants (GHZ):=A0=A0=A0=A0=A0 3=
.6566956=A0=A0=A0=A0=A0 1.7161673=A0=A0=A0=A0=A0 1.1744164=0A>>>>>=A0******=
****************************************************************=0A>>>>>=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Population analysis using the SCF density.=
=0A>>>>>=A0****************************************************************=
******=0A>>>>>=A0Electronic spatial extent (au):=A0 <R**2>=3D=A0=A0 919.200=
8=0A>>>>>=A0Charge=3D=A0=A0=A0=A0 0.0000 electrons=0A>>>>>=A0Dipole moment =
(field-independent basis, Debye):=0A>>>>>=A0=A0=A0 X=3D=A0=A0=A0=A0 1.8028=
=A0=A0=A0 Y=3D=A0=A0=A0 -0.6387=A0=A0=A0 Z=3D=A0=A0=A0=A0 0.0000=A0 Tot=3D=
=A0=A0=A0=A0 1.9126=0A>>>>>=A0Quadrupole moment (field-independent basis, D=
ebye-Ang):=0A>>>>>=A0=A0 XX=3D=A0=A0 -30.6350=A0=A0 YY=3D=A0=A0=A0 -7.6894=
=A0=A0 ZZ=3D=A0=A0 -26.4884=0A>>>>>=A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=
=3D=A0=A0=A0=A0 0.0000=A0=A0 YZ=3D=A0=A0=A0=A0 0.0000=0A>>>>>=A0Traceless Q=
uadrupole moment (field-independent basis, Debye-Ang):=0A>>>>>=A0=A0 XX=3D=
=A0=A0=A0 -9.0307=A0=A0 YY=3D=A0=A0=A0 13.9149=A0=A0 ZZ=3D=A0=A0=A0 -4.8841=
=0A>>>>>=A0=A0 XY=3D=A0=A0=A0 -5.0915=A0=A0 XZ=3D=A0=A0=A0=A0 0.0000=A0=A0 =
YZ=3D=A0=A0=A0=A0 0.0000=0A>>>>>=A0Octapole moment (field-independent basis=
, Debye-Ang**2):=0A>>>>>=A0 XXX=3D=A0=A0=A0 53.7799=A0 YYY=3D=A0=A0=A0 -7.6=
173=A0 ZZZ=3D=A0=A0=A0=A0 0.0000=A0 XYY=3D=A0=A0=A0=A0 5.7536=0A>>>>>=A0 XX=
Y=3D=A0=A0=A0 -2.5321=A0 XXZ=3D=A0=A0=A0=A0 0.0000=A0 XZZ=3D=A0=A0=A0 -7.11=
77=A0 YZZ=3D=A0=A0=A0=A0 1.2264=0A>>>>>=A0 YYZ=3D=A0=A0=A0=A0 0.0000=A0 XYZ=
=3D=A0=A0=A0=A0 0.0000=0A>>>>>=A0Hexadecapole moment (field-independent bas=
is, Debye-Ang**3):=0A>>>>>=A0XXXX=3D=A0 -509.3830 YYYY=3D=A0 -156.7525 ZZZZ=
=3D=A0=A0 -23.2511 XXXY=3D=A0=A0=A0 30.6051=0A>>>>>=A0XXXZ=3D=A0=A0=A0=A0 0=
.0000 YYYX=3D=A0=A0=A0 48.4794 YYYZ=3D=A0=A0=A0=A0 0.0000 ZZZX=3D=A0=A0=A0=
=A0 0.0000=0A>>>>>=A0ZZZY=3D=A0=A0=A0=A0 0.0000 XXYY=3D=A0 -160.2397 XXZZ=
=3D=A0=A0 -90.8949 YYZZ=3D=A0=A0 -82.4570=0A>>>>>=A0XXYZ=3D=A0=A0=A0=A0 0.0=
000 YYXZ=3D=A0=A0=A0=A0 0.0000 ZZXY=3D=A0=A0=A0 26.3538=0A>>>>>=A0Atom=A0=
=A0 7 needs variable=A0=A0 8=3D=A0=A0 0.9744477035 but is=A0=A0=A0 0.972089=
8606=0A>>>>>=A0Input z-matrix variables are not compatible with final struc=
ture.=0A>>>>>=0A>>>>>=A0FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL.=
..=0A>>>>>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 MAUDE BY TENNYSON=0A>>>>>=A0Error =
termination request processed by link 9999.=0A>>>>>=A0Error termination via=
 Lnk1e in C:\G03W\l9999.exe at Thu Nov 04 19:09:35 =0A>>2010.=0A>>>>>=A0Job=
 cpu time:=A0 0 days=A0 1 hours 13 minutes 15.0 seconds.=0A>>>>>=A0File len=
gths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 20 Int=3D=A0=A0=A0=A0=A0 0 D2E=3D=A0=
=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0 11 =0A>>>>>Scr=3D=A0=A0=A0=A0=A0 1=0A>>>>=
>=0A>>>>>=A0Any insight would be very helpful.=0A>>>>>=0A>>>>>=0A>>>>>=A0Th=
anks!=0A>>>>>=0A>>>>> =0A>>>> =0A>>> =0A>> =0A> =0A=0A=0A=0A      
--0-851426031-1294244716=:3378
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman, new york, times, serif;=
font-size:12pt"><DIV>=0A<DIV>Increase number of optimization step. If water=
 molecule is oscillating back and forth in a very shallow potential energy =
surface, using CalcFC (or SCF=3DQC) may help.</DIV>=0A<DIV>Thanks,</DIV>=0A=
<DIV>Delwar<BR></DIV><BR></DIV>=0A<DIV style=3D"FONT-FAMILY: times new roma=
n, new york, times, serif; FONT-SIZE: 12pt"><BR>=0A<DIV style=3D"FONT-FAMIL=
Y: times new roman, new york, times, serif; FONT-SIZE: 12pt"><FONT size=3D2=
 face=3DTahoma>=0A<HR SIZE=3D1>=0A<B><SPAN style=3D"FONT-WEIGHT: bold">From=
:</SPAN></B> "Bilel Mansouri bilelmansouri80-,-yahoo.fr" &lt;owner-chemistr=
y.^_^.ccl.net&gt;<BR><B><SPAN style=3D"FONT-WEIGHT: bold">To:</SPAN></B> "Hossa=
in, Delwar " &lt;hossaind2004.^_^.yahoo.com&gt;<BR><B><SPAN style=3D"FO=
NT-WEIGHT: bold">Sent:</SPAN></B> Tue, January 4, 2011 11:51:53 AM<BR><B><S=
PAN style=3D"FONT-WEIGHT: bold">Subject:</SPAN></B> CCL:G: help<BR></FONT><=
BR>=0A<TABLE border=3D0 cellSpacing=3D0 cellPadding=3D0>=0A<TBODY>=0A<TR>=
=0A<TD vAlign=3Dtop><BR>=0A<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255)=
 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>=0A<DIV id=3Dyiv940383=
083>=0A<TABLE border=3D0 cellSpacing=3D0 cellPadding=3D0>=0A<TBODY>=0A<TR>=
=0A<TD vAlign=3Dtop><BR>=0A<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255)=
 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px">=0A<DIV id=3Dyiv940383083y=
iv672559198>=0A<TABLE border=3D0 cellSpacing=3D0 cellPadding=3D0>=0A<TBODY>=
=0A<TR>=0A<TD vAlign=3Dtop><BR>=0A<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,=
16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>=0A<DIV id=3Dyi=
v940383083yiv672559198yiv11017925>=0A<TABLE border=3D0 cellSpacing=3D0 cell=
Padding=3D0>=0A<TBODY>=0A<TR>=0A<TD vAlign=3Dtop>=0A<BLOCKQUOTE style=3D"BO=
RDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px">=
=0A<DIV id=3Dyiv940383083yiv672559198yiv11017925yiv573981638>=0A<TABLE bord=
er=3D0 cellSpacing=3D0 cellPadding=3D0>=0A<TBODY>=0A<TR>=0A<TD vAlign=3Dtop=
>=0A<DIV><BR><BR>HI<BR>&gt; I'm doing a (what I thought was simple) test jo=
b of&nbsp;tow&nbsp;water molecules whith supermolecule methode&nbsp;using B=
3LYP</DIV>=0A<DIV>and I use the following input job </DIV>=0A<DIV><FONT sty=
le=3D"BACKGROUND-COLOR: #ffff00"># opt=3D(modredundant,maxcycles=3D999), In=
t(Grid=3DULTRAFIN)&nbsp; B3LYP/6-311g</FONT></DIV>=0A<DIV><FONT style=3D"BA=
CKGROUND-COLOR: #ffff00">g counterpoise=3D2</FONT><BR>I have the error mess=
age&nbsp;&nbsp;and i use the keyword int=3Dgrid=3Dultrafine</DIV>=0A<DIV>&n=
bsp;</DIV>=0A<DIV>&nbsp;</DIV>=0A<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Item&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp; Threshold&nbsp; Converged?<BR>&nbsp;M=
aximum Force&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; 0.000882&nbsp;&nbsp;&nbsp;&nbsp; 0.000450&nbsp;&nbsp;&nbsp;&nbsp; NO <B=
R>&nbsp;RMS&nbsp;&nbsp;&nbsp;&nbsp; Force&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000269&nbsp;&nbsp;&nbsp;&nbsp; 0.000300&=
nbsp;&nbsp;&nbsp;&nbsp; NO</DIV>=0A<BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16=
,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px">=0A<DIV id=3Dyiv94=
0383083yiv672559198yiv11017925yiv573981638yiv64560726>=0A<DIV style=3D"FONT=
-FAMILY: times new roman, new york, times, serif; FONT-SIZE: 12pt">=0A<DIV>=
Maximum Displacement&nbsp;&nbsp;&nbsp;&nbsp; 0.056470&nbsp;&nbsp;&nbsp;&nbs=
p; 0.001800&nbsp;&nbsp;&nbsp;&nbsp; NO <BR>&nbsp;RMS&nbsp;&nbsp;&nbsp;&nbsp=
; Displacement&nbsp;&nbsp;&nbsp;&nbsp; 0.014132&nbsp;&nbsp;&nbsp;&nbsp; 0.0=
01200&nbsp;&nbsp;&nbsp;&nbsp; NO <BR>&nbsp;Predicted change in Energy=3D-1.=
659919D-03<BR>&nbsp;Optimization stopped.<BR>&nbsp;&nbsp;&nbsp; -- Number o=
f steps exceeded,&nbsp; NStep=3D 100<BR>&nbsp;&nbsp;&nbsp; -- Flag reset to=
 prevent archiving.<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ----------------------------<BR>&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ! Non-=
Optimized Parameters
 !<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; ! (Angstroms and Degrees)&nbsp; !<BR>&nbsp;-------------------=
-------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; --------------------------<BR>&nbsp;! Name&nbsp; Defini=
tion&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Derivat=
ive Info.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;---------------------------------------=
-----------------------------------------<BR>&nbsp;! R1&nbsp;&nbsp;&nbsp; R=
(1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 3.9996&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nb=
sp; -0.0023&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; !<BR>&nbsp;! R2&nbsp;&nbsp;&nbsp; R(1,5)&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; 1.003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =
=3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R3&nbsp;&nbsp;&=
nbsp; R(1,6)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; !<BR>&nbsp;! R4&nbsp;&nbsp;&nbsp; R(1,7)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 2.9817&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nb=
sp; -0.0009&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; !<BR>&nbsp;! R5&nbsp;&nbsp;&nbsp; R(1,9)&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; 3.0732&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&n=
bsp;&nbsp; -0.001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R6&nbsp;&nbsp;&nbsp; R(2,4)&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; 3.9997&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
-DE/DX =3D&nbsp;&nbsp; -0.0029&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R7&nbsp;&nbsp;&nbsp; R(2,7)&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;
 0.9737&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nb=
sp;&nbsp; 0.0004&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R8&nbsp;&nbsp;&nbsp; R(2,8)&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; 0.9697&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =
=3D&nbsp;&nbsp;&nbsp; 0.0007&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R9&nbsp;&nbsp;&nbsp; R(3,9)&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 0.9722&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp; -DE/DX =3D&nbsp;&nbsp; -0.0013&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R10&nbsp;&nbsp; R(3,10)=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;
 0.9664&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nb=
sp; -0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; !<BR>&nbsp;! R11&nbsp;&nbsp; R(3,11)&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.=
7428&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;=
&nbsp; 0.0002&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; !<BR>&nbsp;! R12&nbsp;&nbsp; R(4,8)&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp; 4.4728&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp=
;&nbsp; -0.0008&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R13&nbsp;&nbsp; R(4,11)&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
; 0.981&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX
 =3D&nbsp;&nbsp;&nbsp; 0.0003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! R14&nbsp;&nbsp; R(4,12)&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp; 0.9659&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/=
DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A1&nbsp;&nbs=
p;&nbsp; A(3,1,5)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; 99.0096&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! =
A2&nbsp;&nbsp;&nbsp; A(3,1,6)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 99.0096&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A3&nbsp;&nbsp;&nbsp; A(3,1,7)&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; 68.5648&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;=
&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A4&nbsp;&nbsp;&nbsp; A(5=
,1,6)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 104.9845&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =
=3D&nbsp;&nbsp; -0.0007&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A5&nbsp;&nbsp;&nbsp; A(5,1,7)&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; 60.6293&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp=
;&nbsp;
 -0.0003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; !<BR>&nbsp;! A6&nbsp;&nbsp;&nbsp; A(5,1,9)&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 101.859&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0=
.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; !<BR>&nbsp;! A7&nbsp;&nbsp;&nbsp; A(6,1,7)&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 60.6293&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0003&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
 !<BR>&nbsp;! A8&nbsp;&nbsp;&nbsp; A(6,1,9)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 101.859&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0001&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 !<BR>&nbsp;! A9&nbsp;&nbsp;&nbsp; A(7,1,9)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 73.3866&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; !<BR>&nbsp;! A10&nbsp;&nbsp; A(4,2,7)&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.2523&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; =
0.001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; !<BR>&nbsp;! A11&nbsp;&nbsp; A(7,2,8)&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 110.0485&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0001&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
; !<BR>&nbsp;! A12&nbsp;&nbsp;
 A(1,3,10)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; 126.5996&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D=
&nbsp;&nbsp;&nbsp; 0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A13&nbsp;&nbsp; A(1,3,11)&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 96.7=
028&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; =
-0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; !<BR>&nbsp;! A14&nbsp;&nbsp; A(9,3,10)&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 111.1913&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0001&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;!=
 A15&nbsp;&nbsp; A(9,3,11)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;
 112.1111&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&=
nbsp;&nbsp; 0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A16&nbsp;&nbsp; A(10,3,11)&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 136.6976&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp; !<BR>&nbsp;! A17&nbsp;&nbsp; A(2,4,11)&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 95.2594&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0002&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR=
>&nbsp;! A18&nbsp;&nbsp; A(2,4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 154.9369&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;
 -0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; !<BR>&nbsp;! A19&nbsp;&nbsp; A(8,4,11)&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 106.7444&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0002&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;=
! A20&nbsp;&nbsp; A(8,4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 143.4519&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A21&nbsp;&nbsp; A(11,=
4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 109=
.8037&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp=
;&nbsp; 0.0003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A22&nbsp;&nbsp;
 L(1,7,2,4,-1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 285.8641&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0011=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; !<BR>&nbsp;! A23&nbsp;&nbsp; L(3,11,4,2,-1)&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; 168.2659&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE=
/DX =3D&nbsp;&nbsp; -0.0003&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A24&nbsp;&nbsp; L(1,7,2,4,-2)&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.=
0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! A25&nbsp;&nbsp; L(3,11,4,2,-2)&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D1&nbsp;&nbsp;&nbsp; D(3,1,2,4)&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0=
.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX=
 =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D2&nbsp;&nbsp;=
&nbsp; D(3,1,2,8)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D3=
&nbsp;&nbsp;&nbsp; D(5,1,2,4)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp; 102.9058&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; !<BR>&nbsp;! D4&nbsp;&nbsp;&nbsp; D(5,1,2,8)&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -77.0942&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0001&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&n=
bsp;! D5&nbsp;&nbsp;&nbsp; D(6,1,2,4)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; -102.9058&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D6&nbsp;&nbsp;&nbsp; D=
(6,1,2,8)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp; 77.0942&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&n=
bsp;&nbsp; -0.0001&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D7&nbsp;&nbsp;&nbsp;
 D(9,1,2,4)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;=
! D8&nbsp;&nbsp;&nbsp; D(9,1,2,8)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
 !<BR>&nbsp;! D9&nbsp;&nbsp;&nbsp; D(5,1,3,10)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 126.5651&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0004&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D10&nbsp;=
&nbsp;
 D(5,1,3,11)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -5=
3.4349&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbs=
p;&nbsp; 0.0004&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D11&nbsp;&nbsp; D(6,1,3,10)&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -126.5651&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp; -0.0004&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D12&nb=
sp;&nbsp; D(6,1,3,11)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; 53.4349&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX=
 =3D&nbsp;&nbsp; -0.0004&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D13&nbsp;&nbsp; D(7,1,3,10)&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX
 =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D14&nbsp;&nbsp=
; D(7,1,3,11)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D1=
5&nbsp;&nbsp; D(7,2,4,11)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! =
D16&nbsp;&nbsp; D(7,2,4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D17&nbsp;&nbsp; D(1,3,4,2)&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&=
nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D18&nbsp;&nbsp; D(1=
,3,4,8)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D1=
9&nbsp;&nbsp; D(1,3,4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D20&nbsp;&nbsp; D(9,3,4,2)&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&=
nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D21&nbsp;&nbsp; D(9=
,3,4,8)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D2=
2&nbsp;&nbsp; D(9,3,4,12)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D23&nbsp;&nbsp; D(10,3,4,2)&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&nbs=
p; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D24&nbsp;&nbsp; D(10,3,4,8)&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 180.0&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&nbsp;&n=
bsp; 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;! D25&nbsp;&nbsp; D(10,3,4,12)&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -DE/DX =3D&nbsp;&=
nbsp;&nbsp;
 0.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; !<BR>&nbsp;--------------------------------------=
------------------------------------------<BR>&nbsp;GradGradGradGradGradGra=
dGradGradGradGradGradGradGradGradGradGradGradGrad</DIV>=0A<DIV>&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Input orien=
tation:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; <BR>&nbsp;---------------------------------------------------------=
------------<BR>&nbsp;Center&nbsp;&nbsp;&nbsp;&nbsp; Atomic&nbsp;&nbsp;&nbs=
p;&nbsp; Atomic&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; Coordinates (Angstroms)<BR>&nbsp;Number&nbsp;&nbsp;&nbsp=
;&nbsp; Number&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Type&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;
 Z<BR>&nbsp;---------------------------------------------------------------=
------<BR>&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.184505&nbsp;&nbsp;&n=
bsp; 0.000000&nbsp;&nbsp;&nbsp; 0.154984<BR>&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; 0.033034&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 2.881640<=
BR>&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.161469&nbsp;&nbsp;&nbsp; 0.=
000000&nbsp;&nbsp;&nbsp; 0.583652<BR>&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.011921&nbsp;&nbsp;&nbsp; 0.00=
0000&nbsp;&nbsp;&nbsp; 3.292071<BR>&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.=
032703&nbsp;&nbsp; -0.765799&nbsp;&nbsp;&nbsp; 0.712955<BR>&nbsp;&nbsp;&nbs=
p; 6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp; -0.032703&nbsp;&nbsp;&nbsp; 0.765799&nbsp;&nbsp;&nbsp;=
 0.712955<BR>&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.995253&nbsp;&nbsp=
;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 3.035531<BR>&nbsp;&nbsp;&nbsp;
 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; -0.438867&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 3=
.727326<BR>&nbsp;&nbsp;&nbsp; 9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.261177&nbsp;&nbsp;&=
nbsp; 0.000000&nbsp;&nbsp;&nbsp; 0.215677<BR>&nbsp;&nbsp; 10&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; 4.826475&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp; -0.117892<BR>&nbsp;=
&nbsp; 11&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.189967&nbsp;&nbsp;&nbsp;
 0.000000&nbsp;&nbsp;&nbsp; 2.324276<BR>&nbsp;&nbsp; 12&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; 4.842678&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 3.787965<BR>&nbsp;=
---------------------------------------------------------------------<BR>&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Distance matrix (angstroms):<BR>&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5<BR>&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp; O&n=
bsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp;
 O&nbsp;&nbsp;&nbsp; 2.730860&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp;&nb=
sp; 3&nbsp; O&nbsp;&nbsp;&nbsp; 4.000000&nbsp;&nbsp; 4.724906&nbsp;&nbsp; 0=
.000000<BR>&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp; O&nbsp;&nbsp;&nbsp; 4.948780&nb=
sp;&nbsp; 4.000000&nbsp;&nbsp; 2.712545&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp=
;&nbsp;&nbsp; 5&nbsp; H&nbsp;&nbsp;&nbsp; 0.972090&nbsp;&nbsp; 2.300862&nbs=
p;&nbsp; 4.265472&nbsp;&nbsp; 4.857702&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;=
&nbsp;&nbsp; 6&nbsp; H&nbsp;&nbsp;&nbsp; 0.972090&nbsp;&nbsp; 2.300862&nbsp=
;&nbsp; 4.265472&nbsp;&nbsp; 4.857702&nbsp;&nbsp; 1.531598<BR>&nbsp;&nbsp;&=
nbsp;&nbsp; 7&nbsp; H&nbsp;&nbsp;&nbsp; 2.992467&nbsp;&nbsp; 0.974448&nbsp;=
&nbsp; 4.004577&nbsp;&nbsp; 3.027557&nbsp;&nbsp; 2.652829<BR>&nbsp;&nbsp;&n=
bsp;&nbsp; 8&nbsp; H&nbsp;&nbsp;&nbsp; 3.626323&nbsp;&nbsp; 0.968439&nbsp;&=
nbsp; 5.571875&nbsp;&nbsp; 4.472020&nbsp;&nbsp; 3.136535<BR>&nbsp;&nbsp;&nb=
sp;&nbsp; 9&nbsp; H&nbsp;&nbsp;&nbsp; 3.077270&nbsp;&nbsp;
 4.186678&nbsp;&nbsp; 0.972590&nbsp;&nbsp; 3.166673&nbsp;&nbsp; 3.418096<BR=
>&nbsp;&nbsp;&nbsp; 10&nbsp; H&nbsp;&nbsp;&nbsp; 4.649983&nbsp;&nbsp; 5.654=
580&nbsp;&nbsp; 0.966641&nbsp;&nbsp; 3.505901&nbsp;&nbsp; 4.988824<BR>&nbsp=
;&nbsp;&nbsp; 11&nbsp; H&nbsp;&nbsp;&nbsp; 4.555168&nbsp;&nbsp; 4.194133&nb=
sp;&nbsp; 1.740858&nbsp;&nbsp; 0.984036&nbsp;&nbsp; 4.584076<BR>&nbsp;&nbsp=
;&nbsp; 12&nbsp; H&nbsp;&nbsp;&nbsp; 5.907378&nbsp;&nbsp; 4.894293&nbsp;&nb=
sp; 3.275922&nbsp;&nbsp; 0.967506&nbsp;&nbsp; 5.814764<BR>&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; 6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; 7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp; 10<BR>&nbsp;&nbsp;&nbsp;&nbsp; 6&nbsp; H&nbsp;&nbsp;&nbsp; =
0.000000<BR>&nbsp;&nbsp;&nbsp;&nbsp; 7&nbsp; H&nbsp;&nbsp;&nbsp;
 2.652829&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp; H&nbsp;&=
nbsp;&nbsp; 3.136535&nbsp;&nbsp; 1.592257&nbsp;&nbsp; 0.000000<BR>&nbsp;&nb=
sp;&nbsp;&nbsp; 9&nbsp; H&nbsp;&nbsp;&nbsp; 3.418096&nbsp;&nbsp; 3.617456&n=
bsp;&nbsp; 5.101177&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp; 10&nbsp; H&n=
bsp;&nbsp;&nbsp; 4.988824&nbsp;&nbsp; 4.962090&nbsp;&nbsp; 6.519933&nbsp;&n=
bsp; 1.600445&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp; 11&nbsp; H&nbsp;&n=
bsp;&nbsp; 4.584076&nbsp;&nbsp; 3.272932&nbsp;&nbsp; 4.836802&nbsp;&nbsp; 2=
.304093&nbsp;&nbsp; 2.523753<BR>&nbsp;&nbsp;&nbsp; 12&nbsp; H&nbsp;&nbsp;&n=
bsp; 5.814764&nbsp;&nbsp; 3.920311&nbsp;&nbsp; 5.281894&nbsp;&nbsp; 3.90671=
1&nbsp;&nbsp; 3.905890<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 11&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 12<BR>&nbsp;&nbsp;&nbsp; 11&nbsp; H&nbs=
p;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp; 12&nbsp;
 H&nbsp;&nbsp;&nbsp; 1.602627&nbsp;&nbsp; 0.000000<BR>&nbsp;Stoichiometry&n=
bsp;&nbsp;&nbsp; H8O4<BR>&nbsp;Framework group&nbsp; CS[SG(H6O4),X(H2)]<BR>=
&nbsp;Deg. of freedom&nbsp;&nbsp;&nbsp; 20<BR>&nbsp;Full point group&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; CS<BR>&nbsp;Largest Abelian subgroup&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; CS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NOp&nbsp;&nbsp; 2=
<BR>&nbsp;Largest concise Abelian subgroup CS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
 NOp&nbsp;&nbsp; 2<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; Standard orientation:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 <BR>&nbsp;----------------------------------------------------------------=
-----<BR>&nbsp;Center&nbsp;&nbsp;&nbsp;&nbsp; Atomic&nbsp;&nbsp;&nbsp;&nbsp=
; Atomic&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; Coordinates (Angstroms)<BR>&nbsp;Number&nbsp;&nbsp;&nbsp;&nbsp;=
 Number&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Type&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; Z<BR>&nbsp;--------------------------------------------=
-------------------------<BR>&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.501070=
&nbsp;&nbsp;&nbsp; 0.069787&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp=
; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.827351&nbsp;&nbsp;&nbsp; 2.227623&=
nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.=
782472&nbsp;&nbsp; -2.214584&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbs=
p; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; 2.445684&nbsp;&nbsp; -0.071777&nbsp;&nbsp;&nbsp;=
 0.000000<BR>&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.299150&nbsp;&nbsp;&nbs=
p; 0.633470&nbsp;&nbsp;&nbsp; 0.765799<BR>&nbsp;&nbsp;&nbsp;
 6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp; -2.299150&nbsp;&nbsp;&nbsp; 0.633470&nbsp;&nbsp; -0.7657=
99<BR>&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;=
 1.712804&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
; -0.629035&nbsp;&nbsp;&nbsp; 3.175540&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;=
&nbsp;&nbsp; 9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.138519&nbsp;&nbsp;
 -1.901999&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbsp; 10&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; 0.824466&nbsp;&nbsp; -3.180313&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;&nbs=
p; 11&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp; 1.945446&nbsp;&nbsp; -0.919177&nbsp;&nbsp;&nbsp=
; 0.000000<BR>&nbsp;&nbsp; 12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.398064&nbsp;&nbsp; -0=
.242189&nbsp;&nbsp;&nbsp; 0.000000<BR>&nbsp;-------------------------------=
--------------------------------------<BR>&nbsp;Rotational constants (GHZ):=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 3.6566956&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.7161673&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; 1.1744164</DIV>=0A<DIV>&nbsp;****************************************=
******************************</DIV>=0A<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Population analysis using the SCF densi=
ty.</DIV>=0A<DIV>&nbsp;****************************************************=
******************</DIV>=0A<DIV>&nbsp;Electronic spatial extent (au):&nbsp;=
 &lt;R**2&gt;=3D&nbsp;&nbsp; 919.2008<BR>&nbsp;Charge=3D&nbsp;&nbsp;&nbsp;&=
nbsp; 0.0000 electrons<BR>&nbsp;Dipole moment (field-independent basis, Deb=
ye):<BR>&nbsp;&nbsp;&nbsp; X=3D&nbsp;&nbsp;&nbsp;&nbsp; 1.8028&nbsp;&nbsp;&=
nbsp; Y=3D&nbsp;&nbsp;&nbsp; -0.6387&nbsp;&nbsp;&nbsp; Z=3D&nbsp;&nbsp;&nbs=
p;&nbsp; 0.0000&nbsp; Tot=3D&nbsp;&nbsp;&nbsp;&nbsp; 1.9126<BR>&nbsp;Quadru=
pole moment (field-independent basis, Debye-Ang):<BR>&nbsp;&nbsp; XX=3D&nbs=
p;&nbsp; -30.6350&nbsp;&nbsp; YY=3D&nbsp;&nbsp;&nbsp; -7.6894&nbsp;&nbsp; Z=
Z=3D&nbsp;&nbsp; -26.4884<BR>&nbsp;&nbsp; XY=3D&nbsp;&nbsp;&nbsp; -5.0915&n=
bsp;&nbsp; XZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000&nbsp;&nbsp; YZ=3D&nbsp;&nbs=
p;&nbsp;&nbsp; 0.0000<BR>&nbsp;Traceless Quadrupole moment (field-independe=
nt basis, Debye-Ang):<BR>&nbsp;&nbsp; XX=3D&nbsp;&nbsp;&nbsp; -9.0307&nbsp;=
&nbsp; YY=3D&nbsp;&nbsp;&nbsp; 13.9149&nbsp;&nbsp; ZZ=3D&nbsp;&nbsp;&nbsp; =
-4.8841<BR>&nbsp;&nbsp; XY=3D&nbsp;&nbsp;&nbsp;
 -5.0915&nbsp;&nbsp; XZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000&nbsp;&nbsp; YZ=3D=
&nbsp;&nbsp;&nbsp;&nbsp; 0.0000<BR>&nbsp;Octapole moment (field-independent=
 basis, Debye-Ang**2):<BR>&nbsp; XXX=3D&nbsp;&nbsp;&nbsp; 53.7799&nbsp; YYY=
=3D&nbsp;&nbsp;&nbsp; -7.6173&nbsp; ZZZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000&n=
bsp; XYY=3D&nbsp;&nbsp;&nbsp;&nbsp; 5.7536<BR>&nbsp; XXY=3D&nbsp;&nbsp;&nbs=
p; -2.5321&nbsp; XXZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000&nbsp; XZZ=3D&nbsp;&n=
bsp;&nbsp; -7.1177&nbsp; YZZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 1.2264<BR>&nbsp; YY=
Z=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000&nbsp; XYZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.=
0000<BR>&nbsp;Hexadecapole moment (field-independent basis, Debye-Ang**3):<=
BR>&nbsp;XXXX=3D&nbsp; -509.3830 YYYY=3D&nbsp; -156.7525 ZZZZ=3D&nbsp;&nbsp=
; -23.2511 XXXY=3D&nbsp;&nbsp;&nbsp; 30.6051<BR>&nbsp;XXXZ=3D&nbsp;&nbsp;&n=
bsp;&nbsp; 0.0000 YYYX=3D&nbsp;&nbsp;&nbsp; 48.4794 YYYZ=3D&nbsp;&nbsp;&nbs=
p;&nbsp; 0.0000 ZZZX=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000<BR>&nbsp;ZZZY=3D&nbs=
p;&nbsp;&nbsp;&nbsp; 0.0000
 XXYY=3D&nbsp; -160.2397 XXZZ=3D&nbsp;&nbsp; -90.8949 YYZZ=3D&nbsp;&nbsp; -=
82.4570<BR>&nbsp;XXYZ=3D&nbsp;&nbsp;&nbsp;&nbsp; 0.0000 YYXZ=3D&nbsp;&nbsp;=
&nbsp;&nbsp; 0.0000 ZZXY=3D&nbsp;&nbsp;&nbsp; 26.3538<BR>&nbsp;Atom&nbsp;&n=
bsp; 7 needs variable&nbsp;&nbsp; 8=3D&nbsp;&nbsp; 0.9744477035 but is&nbsp=
;&nbsp;&nbsp; 0.9720898606<BR>&nbsp;Input z-matrix variables are not compat=
ible with final structure.</DIV>=0A<DIV><BR>&nbsp;FAULTILY FAULTLESS, ICILY=
 REGULAR, SPLENDIDLY NULL...<BR>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp; MAUDE BY TENNYSON<BR>&nbsp;Error termination request proc=
essed by link 9999.<BR>&nbsp;Error termination via Lnk1e in C:\G03W\l9999.e=
xe at Thu Nov 04 19:09:35 2010.<BR>&nbsp;Job cpu time:&nbsp; 0 days&nbsp; 1=
 hours 13 minutes 15.0 seconds.<BR>&nbsp;File lengths (MBytes):&nbsp; RWF=
=3D&nbsp;&nbsp;&nbsp;&nbsp; 20 Int=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 D2E=
=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 Chk=3D&nbsp;&nbsp;&nbsp;&nbsp; 11 Scr=
=3D&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<BR></DIV>=0A<DIV>&nbsp;Any insight woul=
d be very helpful.<BR><BR></DIV>=0A<DIV>&nbsp;Thanks!<BR></DIV></DIV><BR></=
DIV></BLOCKQUOTE></TD></TR></TBODY></TABLE><BR></DIV></BLOCKQUOTE></TD></TR=
></TBODY></TABLE><BR></DIV></BLOCKQUOTE></TD></TR></TBODY></TABLE><BR></DIV=
></BLOCKQUOTE></TD></TR></TBODY></TABLE><BR></DIV></BLOCKQUOTE></TD></TR></=
TBODY></TABLE><BR></DIV></DIV></div><br>=0A=0A      </body></html>
--0-851426031-1294244716=:3378--


From owner-chemistry@ccl.net Wed Jan  5 17:32:00 2011
From: "Wojciech Kolodziejczyk dziecial|icnanotox.org" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: about .chk file
Message-Id: <-43529-110105172522-24389-0d2i9B2IQ+n82GbE9nGxKA:server.ccl.net>
X-Original-From: Wojciech Kolodziejczyk <dziecial]~[icnanotox.org>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Wed, 5 Jan 2011 23:24:57 +0100
MIME-Version: 1.0


Sent to CCL by: Wojciech Kolodziejczyk [dziecial===icnanotox.org]
Hello
you have to change it into fchk file at machine you use for your calculation.
Use formchk and make .fchk file

formchk file.chk file.fchk

and then in windows you have to change it again into .chk file with
unfchk program

unfchk file.fchk file.chk

You can find these programs in gaussian folder

W.



2011/1/4 marutheeswaran srinivasan maruthees.waran[*]gmail.com
<owner-chemistry###ccl.net>:
>
> Dear all,
>               i done calculation  g03 in Linux cluster, but the problem is
> .chk file is not read in windows gaussview. please any one give solution for
> this problem.
> --
> Marutheeswaran S.
> Research Scholar,
> Chemical Information Sciences,
> Department of Chemistry,
> Pondicherry University,
> Pondicherry, INDIA 605014.
> Ph:+91-9884730424
>
>


From owner-chemistry@ccl.net Wed Jan  5 20:28:00 2011
From: "Andrew Dalke dalke_._dalkescientific.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: PyMCS - still available?
Message-Id: <-43530-110105170102-16908-kEJd5ZsaOPQsBwoekLX4eg/a\server.ccl.net>
X-Original-From: Andrew Dalke <dalke^dalkescientific.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=us-ascii
Date: Wed, 5 Jan 2011 23:00:48 +0100
Mime-Version: 1.0 (Apple Message framework v1082)


Sent to CCL by: Andrew Dalke [dalke|*|dalkescientific.com]
I'll have to find it first.



				Andrew
				dalke__dalkescientific.com



On Jan 5, 2011, at 9:35 AM, Vladimir Chupakhin chupvl * gmail.com wrote:

> 
> Sent to CCL by: Vladimir Chupakhin [chupvl~!~gmail.com]
> Hello,
> 
> No, the archive seems to be lost for the society :)
> Would You be so kind to upload it somewhere?
> 
> -- 
> Vladimir Chupakhin,
> Postdoc at joint project between
> Chemoinformatics laboratory and
> Structural Chemogenomics group
> University of Strasbourg, Strasbourg, France


From owner-chemistry@ccl.net Wed Jan  5 22:21:00 2011
From: "Adam Mark Vogt aavogt : ymail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Metalloorganic modeling
Message-Id: <-43531-110105221053-13673-kgBx8B6zsRtV6EJ+VX4H7Q * server.ccl.net>
X-Original-From: "Adam Mark Vogt" <aavogt]=[ymail.com>
Date: Wed, 5 Jan 2011 22:10:51 -0500


Sent to CCL by: "Adam Mark Vogt" [aavogt[A]ymail.com]
I was trying to obtain electrotopologic descriptors for a 3D-QSAR model of a set of organopalladates, and it showed that nothing of the available forcefields (at least that I know of) are not parametrized for transition metals (in my case; palladium). So, I tried to conduct semi-empirical as well as ab initio calculations to calculate point charges using hyperchem, yet regardless of the basis set or method, an error message about the atomic number being not supported always comes out.

My questions is, is there some method to successfully simulate the electronic environment at the metal core and its surrounding?

Thanks in Advance,
Adam Vogt.