From owner-chemistry@ccl.net Mon Feb  9 06:29:01 2009
From: "Michel Petitjean petitjean.chiral]-[gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Release of DIVCF and MCG freewares
Message-Id: <-38578-090209062127-21581-RqaXVAH7qzpJaWbBFc/Wrg###server.ccl.net>
X-Original-From: Michel Petitjean <petitjean.chiral() gmail.com>
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Date: Mon, 9 Feb 2009 12:21:11 +0100
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Sent to CCL by: Michel Petitjean [petitjean.chiral|-|gmail.com]
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Dear CCLers,

I am very pleased to announce you the release of two freewares:


DIVCF: Selects by clustering major conformations of a molecule in a set of
its conformers.
Download:
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#DIVCF

DIVCF reads the N sets of cartesian coordinates of the molecule,
then computes the (N*N) array of minimized RMS distances between them.
This array of non euclidean distances is submitted to a hierarchical
ascending classification with the MCG (Modified Clustering Gain)
as the stop criterion, which gives K clusters of conformers.
The K mean points of the clusters are the K retained conformers.


MCG: Optimal Partition (classification): numerical variables and
non-euclidean spaces.
The number of classes is computed.
Download: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#MCG

MCG reads, either an (N*N) array of distances or dissimilarities,
or an array containing N lines (individuals) and P columns
(numerical variables), which will be converted into an
(N*N) array of euclidean distances.
Then MCG computes an optimal partition.

The f77 subroutine source performing the ascending hierarchical clustering
with stop criterion
is provided (it is commented in french, but should be understandable from
the theory).


Reference for both freewares:
J.E. Meslamani, F. Andre, M. Petitjean; J. Chem. Inf. Model. 2009 (DOI:
10.1021/ci800275k)


All my best,

Michel Petitjean,
DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bat. 528,
91191 Gif-sur-Yvette Cedex, France.
Phone: +331 6908 4006 / Fax: +331 6908 4007
E-mail: michel.petitjean|*|cea.fr, petitjean.chiral|*|gmail.com
http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html

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Dear CCLers,<br><br>I am very pleased to announce you the release of two fr=
eewares:<br><br><br>DIVCF: Selects by clustering major conformations of a m=
olecule in a set of its conformers.<br>Download: <a href=3D"http://petitjea=
nmichel.free.fr/itoweb.petitjean.freeware.html#DIVCF">http://petitjeanmiche=
l.free.fr/itoweb.petitjean.freeware.html#DIVCF</a><br>
<br>DIVCF reads the N sets of cartesian coordinates of the molecule,<br>the=
n computes the (N*N) array of minimized RMS distances between them.<br>This=
 array of non euclidean distances is submitted to a hierarchical<br>ascendi=
ng classification with the MCG (Modified Clustering Gain)<br>
as the stop criterion, which gives K clusters of conformers.<br>The K mean =
points of the clusters are the K retained conformers.<br><br><br>MCG: Optim=
al Partition (classification): numerical variables and non-euclidean spaces=
.<br>
The number of classes is computed.<br>Download: <a href=3D"http://petitjean=
michel.free.fr/itoweb.petitjean.freeware.html#MCG">http://petitjeanmichel.f=
ree.fr/itoweb.petitjean.freeware.html#MCG</a><br><br>MCG reads, either an (=
N*N) array of distances or dissimilarities,<br>
or an array containing N lines (individuals) and P columns<br>(numerical va=
riables), which will be converted into an<br>(N*N) array of euclidean dista=
nces.<br>Then MCG computes an optimal partition.<br><br>The f77 subroutine =
source performing the ascending hierarchical clustering with stop criterion=
<br>
is provided (it is commented in french, but should be understandable from t=
he theory).<br><br><br>Reference for both freewares:<br>J.E. Meslamani, F. =
Andre, M. Petitjean; J. Chem. Inf. Model. 2009 (DOI: 10.1021/ci800275k)<br>
<br><br>All my best,<br><br>Michel Petitjean,<br>DSV/iBiTec-S/SB2SM (CNRS U=
RA 2096), CEA Saclay, bat. 528,<br>91191 Gif-sur-Yvette Cedex, France.<br>P=
hone: +331 6908 4006 / Fax: +331 6908 4007<br>E-mail: <a href=3D"mailto:mic=
hel.petitjean|*|cea.fr">michel.petitjean|*|cea.fr</a>, <a href=3D"mailto:petitj=
ean.chiral|*|gmail.com">petitjean.chiral|*|gmail.com</a><br>
<a href=3D"http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html">http=
://petitjeanmichel.free.fr/itoweb.petitjean.shape.html</a><br><br>

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From owner-chemistry@ccl.net Mon Feb  9 08:55:00 2009
From: "William Huang b95203004:_:ntu.edu.tw" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: NPT and NVT simulations
Message-Id: <-38579-090209035045-16109-amBZuDHNuvcRrpdRNoUf0Q^^server.ccl.net>
X-Original-From: "William  Huang" <b95203004(~)ntu.edu.tw>
Date: Mon, 9 Feb 2009 03:50:41 -0500


Sent to CCL by: "William  Huang" [b95203004^ntu.edu.tw]
Hi all,
  I am using TINKER 4.2 to simulate an infinite long amyloid fibrils, under periodic box condition, and SASA solvation model (continuum solvation), I have two possible methods:
1. minimization --> NPT --> NPV
2. minimization --> NPT
my fellow worker in the lab suggested the first one, however, I am curious about the validity of the second method, it would be nice if anyone can asnwer me.
Thanks


From owner-chemistry@ccl.net Mon Feb  9 09:31:00 2009
From: "Rosa Amanda Weber rosa.weber%scienomics.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: The Scienomics Scientific Forum
Message-Id: <-38580-090209055847-9686-mj8JHQVcTn/Wa/0d9T2G6A * server.ccl.net>
X-Original-From: "Rosa Amanda Weber" <rosa.weber!^!scienomics.com>
Date: Mon, 9 Feb 2009 05:58:43 -0500


Sent to CCL by: "Rosa Amanda Weber" [rosa.weber]^[scienomics.com]
Scienomics invites you to join the Scienomics scientific forum SciForum online at www.scienomics.com/SciForum. 
Since 2004 Scienomics develops scientific software for industrial partners as well as academic and governmental institutes in Materials research and today Scienomics has launched a forum to encourage communication and discussion of the latest research in Materials simulations and to offer academia and industry a high-ranking platform for the exchange of knowledge on an international scale.

Who can use the SciForum?

SciForum is a private service for MAPS users, as well as scientist.
(Registered users are welcome to use their existing login data when prompted for login information, if you are not registered, please register to be able to post messages).

A few reasons why you should use SciForum

We will actively use the SciForum discussions as a means of extending our knowledge base for your benefit. 
You will have the opportunity to share your experience with other MAPS users. 
Updates, patches, Bugs and fixes for example can be posted and discussed openly.

Cordially,

Rosa Weber
rosa.weber^^scienomics.com


From owner-chemistry@ccl.net Mon Feb  9 10:06:00 2009
From: "Pavle Mocilac pavle.mocilac2(!)mail.dcu.ie" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL:G: Error in energy computation procedure
Message-Id: <-38581-090208105924-13682-aoybm8YKoraG/1IlD8zxMA=-=server.ccl.net>
X-Original-From: "Pavle  Mocilac" <pavle.mocilac2 * mail.dcu.ie>
Date: Sun, 8 Feb 2009 10:59:20 -0500


Sent to CCL by: "Pavle  Mocilac" [pavle.mocilac2 : mail.dcu.ie]

Hi
I am new to this list and new to Gaussian 03 software as well so probably my problem will be trivial to you.
There are two things I am concerned:

1. Energy calculations of small molecules in crystal form:
I got CIF file from crystallographic survey and now I want to calculate total energy of a molecule in crystal, together with all intramolecular and intermolecular bonds and contacts that make the crystal cell unit stable. The method I was advised is to upload original CIF file with whole crystal cell unit and periodic interactions and to make a job file (B3LYP/6-311++G, %mem=80MW, k-Space Integration Method = default), and to start the calculation. The obtained total energy should be divided with 4 since there are 4 molecules in cell unit and that value would represent energy of the molecule in crystal form. Is this a right way to do that? Is there something to be set using Crystal Editor?

2. Immediate Error!

I managed to make such a job file, started the calculation but the G03 crushed shortly with an error:

dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =       66048 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          66048
 End1         66048
 Wr Pntr      20480
 Rd Pntr      20480
 Length       45568
 Error termination in NtrErr:
 NtrErr Called from FileIO.

Whats going on there? Is there anything to be adjusted during the job preparations?
Is there any one having experience with calculations of crystals?

Thanks in advance!


Pavle Mocilac
PhD Student
Dublin City Univerity


From owner-chemistry@ccl.net Mon Feb  9 12:58:01 2009
From: "aa aa**chemaxon.hu" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: First call for papers: ChemAxon's 2009 European UGM and Training Day, June 3-4 and June 2, Budapest, Hungary
Message-Id: <-38582-090209125500-12538-xbItW1+VDHdwJx0tg2R2Lg|-|server.ccl.net>
X-Original-From: aa <aa]-[chemaxon.hu>
Content-Type: multipart/alternative;
 boundary="------------010109080308080007080907"
Date: Mon, 09 Feb 2009 18:54:47 +0100
MIME-Version: 1.0


Sent to CCL by: aa [aa{}chemaxon.hu]
This is a multi-part message in MIME format.
--------------010109080308080007080907
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Excuse cross postings

Good day,

ChemAxon's 2009 European User Group Meeting will be held on Wednesday 
and Thursday, June 3-4th at the Danubius Resort on Margit Island, 
Budapest, Hungary. The meeting will preceded by a training day on June 2nd.

The User Group Meeting will feature oral and poster presentations from 
ChemAxon users, scientists, developers and partners as well as our usual 
range of social events to mix, speak and enjoy with staff and peers.

We are inviting those interested in presenting at the meeting to submit 
abstracts for review. The deadline for receipt of oral abstracts is 
March 27th. To find out more and submit your abstract please visit: 
http://www.chemaxon.com/UGM/07/index.html. The presentations archive, 
including previous meeting reports from Wendy Warr and Yvonne Martin, is 
here: http://www.chemaxon.com/UGM/ugm_land.html.

The Developer Workshop and End User Training day on June 2nd (2 tracks) 
will give hands on experience with ChemAxon functionality and best 
practices, for topics see : http://www.chemaxon.com/training/UGM0609.html
We hope you can join us for what has proven to be a most interesting and 
enjoyable cheminformatics event.

See you there.

Alex

Alex Allardyce
Marketing Dir.
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435

-- 
*Alex Allardyce*
Marketing Dir.
*ChemAxon* *Ltd*.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435
skype: alex_allardyce

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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
</head>
<body bgcolor="#ffffff" text="#000000">
<div class="moz-text-html" lang="x-western">
Excuse cross postings
<br>
<br>
Good day,
<br>
<br>
ChemAxon's 2009 European User Group Meeting will be held on
Wednesday and Thursday, June 3-4th at the Danubius Resort on Margit
Island, Budapest, Hungary. The meeting will preceded by a training day
on June 2nd.
<br>
<br>
The User Group Meeting will feature oral and poster presentations
> from ChemAxon users, scientists, developers and partners as well as our
usual range of social events to mix, speak and enjoy with staff and
peers. <br>
<br>
We are inviting those interested in presenting at the meeting to
submit abstracts for review. The deadline for receipt of oral abstracts
is March 27th. To find out more and submit your abstract please visit: <a
 class="moz-txt-link-freetext"
 href="http://www.chemaxon.com/UGM/07/index.html">http://www.chemaxon.com/UGM/07/index.html</a>.
The presentations archive, including previous meeting reports from
Wendy Warr and Yvonne Martin, is here: <a class="moz-txt-link-freetext"
 href="http://www.chemaxon.com/UGM/ugm_land.html">http://www.chemaxon.com/UGM/ugm_land.html</a>.
<br>
<br>
The Developer Workshop and End User Training day on June 2nd (2
tracks) will give hands on experience with ChemAxon functionality and
best practices, for topics see : <a class="moz-txt-link-freetext"
 href="http://www.chemaxon.com/training/UGM0609.html">http://www.chemaxon.com/training/UGM0609.html</a>
<br>
We hope you can join us for what has proven to be a most interesting
and enjoyable cheminformatics event.
<br>
<br>
See you there.
<br>
<br>
Alex
<br>
<br>
Alex Allardyce
<br>
Marketing Dir.
<br>
ChemAxon Ltd.
<br>
Maramaros koz 3/A, Budapest, 1037, Hungary
<br>
Tel: +361 453 0435
<br>
<br>
<div class="moz-signature">-- <br>
<div class="moz-signature">
<small><font color="#077179" face="Verdana"><small><b>Alex Allardyce</b></small></font></small><br>
<div class="moz-signature"><small><font face="Verdana"><font
 color="#666666"><small>Marketing Dir.</small></font><br>
</font><font color="#fca311"><small><small><font face="Verdana"><b><big>ChemAxon</big></b></font></small></small></font><font
 face="Verdana"><font color="#fca311"><small> <b>Ltd</b>.</small></font><br>
<small><font color="#666666">Maramaros koz 3/A, Budapest, 1037, Hungary</font><br>
<font color="#666666">Tel: +361 453 0435<br>
skype: alex_allardyce<br>
</font></small></font></small></div>
<small><font face="Verdana"><font color="#666666"> </font></font></small></div>
<small><font face="Verdana"><font color="#666666"> </font></font></small></div>
</div>
</body>
</html>

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From owner-chemistry@ccl.net Mon Feb  9 15:32:01 2009
From: "=?ISO-2022-JP?B?GyRCJDckThsoQg==?= quarashino ~~ gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL: ADF: excited-state optimization
Message-Id: <-38583-090209100018-10269-7s2glx0U4MVwqZfrWI7/Aw+/-server.ccl.net>
X-Original-From: =?ISO-2022-JP?B?GyRCJDckThsoQg==?= <quarashino|gmail.com>
Content-Type: multipart/alternative; boundary=001636e90cdd10fece04627da034
Date: Mon, 9 Feb 2009 10:00:02 -0500
MIME-Version: 1.0


Sent to CCL by: =?ISO-2022-JP?B?GyRCJDckThsoQg==?= [quarashino---gmail.com]
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 Dear All,

How can one do excited-state geometry optimizations in ADF?

Thanks in advance,

Shino

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Dear All,<br>
<br>
How can one do excited-state geometry optimizations in ADF?<br>
<br>
Thanks in advance,<br>
<br>
Shino

--001636e90cdd10fece04627da034--


From owner-chemistry@ccl.net Mon Feb  9 16:10:00 2009
From: "Joy Ku joyku^_^stanford.edu" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: New release of OpenMM enables molecular dynamics acceleration on GPUs
Message-Id: <-38584-090209153352-20070-ht0dyurEnJR2VyPJHQunJw,server.ccl.net>
X-Original-From: "Joy  Ku" <joyku..stanford.edu>
Date: Mon, 9 Feb 2009 15:33:48 -0500


Sent to CCL by: "Joy  Ku" [joyku%stanford.edu]
OpenMM is a freely downloadable, high performance, extensible library that allows molecular dynamics (MD) simulations to run on high performance computer architectures, such as graphics processing units (GPUs).  Significant performance speed ups of over 100X were achieved in some cases using OpenMM.

The current release includes a version of GROMACS that integrates the OpenMM library, enabling it to be sped up on high-end NVIDIA and AMD/ATI graphics boards.  OpenMM can be downloaded from http://simtk.org/home/openmm.  OpenMM Zephyr, an easy-to-use application for MD that uses GROMACS-OpenMM, is available from http://simtk.org/home/zephyr.

Read the full press release here:  http://news-service.stanford.edu/pr/2009/pr-molecmorel-021109.html


______________________________________________________

Joy P. Ku, PhD
Director of Dissemination
Simbios, Stanford University

(W) 650.736.8434 
(F) 650.723.7461
Email:  joyku*stanford.edu
Website:  http://simbios.stanford.edu


From owner-chemistry@ccl.net Mon Feb  9 20:29:00 2009
From: "aditya chhikara adichhikara:gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: question about viewing homo energies in molpro
Message-Id: <-38585-090209202741-12430-C0Vm9+15bPTuy9HbyStPPg{}server.ccl.net>
X-Original-From: "aditya  chhikara" <adichhikara##gmail.com>
Date: Mon, 9 Feb 2009 20:27:37 -0500


Sent to CCL by: "aditya  chhikara" [adichhikara-*-gmail.com]
Hello,

I had a question about viewing HOMO energies in Molpro. How does one get Molpro to printout HOMO energies in the output?

Cheers,
Adi


From owner-chemistry@ccl.net Mon Feb  9 21:40:00 2009
From: "Zork Zou zorkzou*gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: ADF: excited-state optimization
Message-Id: <-38586-090209213751-9490-x3mP5+jP8Fd5l0jGtHKbAA++server.ccl.net>
X-Original-From: Zork Zou <zorkzou#%#gmail.com>
Content-Type: multipart/alternative; boundary=000e0cd4d8e6cee8a30462875e58
Date: Mon, 9 Feb 2009 20:37:37 -0600
MIME-Version: 1.0


Sent to CCL by: Zork Zou [zorkzou%%gmail.com]
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You can use the keywords OCCUPATIONS or UNRESTRICTED + CHARGE for individua=
l
states. A more general method is TDDFT. TDDFT geometry optimization (by
analytical or numerical gradient) may be not supported by the present
version of ADF, but can be carried out numerically with OPTIM or MINI
utility programs through a user's interface.



http://web.uniovi.es/qcg/optim.html

http://pagesperso.lcp.u-psud.fr/lauvergnat/mini/mini.html

On Mon, Feb 9, 2009 at 9:00 AM, =E3=81=97=E3=81=AE quarashino ~~ gmail.com =
<
owner-chemistry#ccl.net> wrote:

> Dear All,
>
> How can one do excited-state geometry optimizations in ADF?
>
> Thanks in advance,
>
> Shino

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