From owner-chemistry@ccl.net Fri Nov  4 06:32:00 2011
From: "Tamas Gunda tgunda2\a/puma.unideb.hu" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: Coordinate conversion program
Message-Id: <-45821-111102051438-26590-eXeb3Gw0lzi/L5RyWD4DFw===server.ccl.net>
X-Original-From: "Tamas Gunda" <tgunda2[a]puma.unideb.hu>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain;
	format=flowed;
	charset="iso-8859-1";
	reply-type=original
Date: Wed, 2 Nov 2011 10:15:10 +0100
MIME-Version: 1.0


Sent to CCL by: "Tamas Gunda" [tgunda2\a/puma.unideb.hu]
Mol2mol can do it, too. It inputs in many formats and the Cartesian output 
can be set to angstrom, nanometer, bohr or polar coordinates
Look at : www.gunda.hu/mol2mol


Tamas Gunda

--------------------------------------------------
> From: "Bradley K Welch bwelch5(-)slu.edu" <owner-chemistry[A]ccl.net>
Sent: Tuesday, November 01, 2011 05:05 AM
To: "Gunda, Gunda " <tgunda2[A]puma.unideb.hu>
Subject: CCL: Coordinate conversion program

>
> Sent to CCL by: "Bradley  K Welch" [bwelch5|a|slu.edu]
> CCL readers,
>
> Does anyone know of a program that will convert bohr coordinates to 
> angstroms
> and vice versa? Is openbabel capable of it?
>
>
>
> Bradley Welch
> Saint Louis University
> Room 218>
>


From owner-chemistry@ccl.net Fri Nov  4 07:07:00 2011
From: "Guilherme Luis Cordeiro guilhermecord~!~gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: Doubt
Message-Id: <-45822-111104064638-28234-1395kTmPino6/RGYr0lDVg : server.ccl.net>
X-Original-From: "Guilherme Luis Cordeiro" <guilhermecord,,gmail.com>
Date: Fri, 4 Nov 2011 06:46:35 -0400


Sent to CCL by: "Guilherme Luis Cordeiro" [guilhermecord- -gmail.com]
Dear CCL members,

does anybody know how to obtain electron mobility from Gaussian output?

Thanks in advance.


From owner-chemistry@ccl.net Fri Nov  4 09:46:01 2011
From: "Shahan Lilja shahan#,#binarybio.com" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Introducing Cores
Message-Id: <-45823-111104070236-31637-OAAuWJa7i64P8XImzL1jkA,server.ccl.net>
X-Original-From: Shahan Lilja <shahan|binarybio.com>
Content-Type: multipart/alternative; boundary=20cf300e50b3b4926b04b0e6a3c7
Date: Fri, 4 Nov 2011 12:02:22 +0100
MIME-Version: 1.0


Sent to CCL by: Shahan Lilja [shahan .. binarybio.com]
--20cf300e50b3b4926b04b0e6a3c7
Content-Type: text/plain; charset=windows-1252
Content-Transfer-Encoding: quoted-printable

Fellow CCLer,

We've developed a distributed computing platform for molecular simulations,
Cores, and we'd like to see how it can be of help in your work.

(Disclaimer: BinaryBio is a for-profit company founded by some of the
creators and the lead developers of Gromacs. The company has an open core
business model, that is, the core of Cores will be released open source.)

Briefly, Cores lets you run simulations in the most efficient way on any
computational resource you give it. It is specifically created for working
with complex sampling algorithms by letting the user focus on obtaining end
results. Running Gromacs on top of Cores, we have achieved some interesting
results and have a paper which will be presented at Super Computing 2011 in
Seattle later this year (abstract below).

Here's a short description of Cores:
http://binarybio.com/en/products/cores

The next step is to build computational chemistry applications on top of
Cores. We'd love to hear about the challenges you are facing when it comes
to compute intensive tasks and see how Cores could be of help.

If you're curious about how Cores could be used in your work, throw away a
quick email to
shahan%binarybio.com

Best,
Shahan Lilja

P.S. Here's the abstract from a paper we're presenting at Super Computing
2011 in Seattle.

"Biomolecular simulation is a core application on supercomputers, but it is
exceptionally difficult to achieve the strong scaling necessary to reach
biologically relevant timescales. Here, we present a new paradigm for
parallel adaptive molecular. This framework combines performance-leading
molecular dynamics parallelized on three levels (SIMD, threads, and
message-passing) with kinetic clustering, statistical model building and
real-time result monitoring. Cores enables execution as single parallel
jobs with automatic resource allocation. Even for a small protein such as
villin (9,864 atoms), Cores exhibits near-linear strong scaling from 1 to
5,376 AMD cores. Starting from extended chains we observe structures 0.6=C5
> from the native state within 30h, and achieve sufficient sampling to
predict the native state without a priori knowledge after 80-90h. To match
Cores=92 efficiency, a classical simulation would have to exceed 50
microseconds per day, currently infeasible even with custom hardware
designed for simulations."

--20cf300e50b3b4926b04b0e6a3c7
Content-Type: text/html; charset=windows-1252
Content-Transfer-Encoding: quoted-printable

<div>Fellow CCLer,</div><div><br></div><div>We&#39;ve developed a distribut=
ed computing platform for molecular simulations, Cores, and we&#39;d like t=
o see how it can be of help in your work.</div><div><br></div><div>(Disclai=
mer: BinaryBio is a for-profit company founded by some of the creators and =
the lead developers of Gromacs. The company has an open core business model=
, that is, the core of Cores will be released open source.)</div>
<div><br></div><div>Briefly, Cores lets you run simulations in the most eff=
icient way on any computational resource you give it. It is specifically cr=
eated for working with complex sampling algorithms by letting the user focu=
s on obtaining end results. Running Gromacs on top of Cores, we have achiev=
ed some interesting results and have a paper which will be presented at Sup=
er Computing 2011 in Seattle later this year (abstract below).</div>
<div><br></div><div>Here&#39;s a short description of Cores:</div><div><a h=
ref=3D"http://binarybio.com/en/products/cores">http://binarybio.com/en/prod=
ucts/cores</a></div><div><br></div><div>The next step is to build computati=
onal chemistry applications on top of Cores.=A0We&#39;d love to hear about =
the challenges you are facing when it comes to compute intensive tasks and =
see how Cores could be of help.=A0</div>
<div><br></div><div>If you&#39;re curious about how Cores could be used in =
your work, throw away a quick email to</div><div><a href=3D"mailto:shahan%b=
inarybio.com">shahan%binarybio.com</a></div><div><br></div><div>Best,</div>
<div>Shahan Lilja</div><div><br></div><div>P.S. Here&#39;s the abstract fro=
m a paper we&#39;re presenting at Super Computing 2011 in Seattle.</div><di=
v><br></div><div>&quot;Biomolecular simulation is a core application on sup=
ercomputers, but it is exceptionally difficult to achieve the strong scalin=
g necessary to reach biologically relevant timescales. Here, we present a n=
ew paradigm for parallel adaptive molecular. This framework combines perfor=
mance-leading molecular dynamics parallelized on three levels (SIMD, thread=
s, and message-passing) with kinetic clustering, statistical model building=
 and real-time result monitoring. Cores enables execution as single paralle=
l jobs with automatic resource allocation. Even for a small protein such as=
 villin (9,864 atoms), Cores exhibits near-linear strong scaling from 1 to =
5,376 AMD cores. Starting from extended chains we observe structures 0.6=C5=
 from the native state within 30h, and achieve sufficient sampling to predi=
ct the native state without a priori knowledge after 80-90h. To match Cores=
=92 efficiency, a classical simulation would have to exceed 50 microseconds=
 per day, currently infeasible even with custom hardware designed for simul=
ations.&quot;</div>
<div><br></div><br>

--20cf300e50b3b4926b04b0e6a3c7--


From owner-chemistry@ccl.net Fri Nov  4 10:22:00 2011
From: "Jozsef Csontos jcsontos.lists##gmail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: Question Szabo/Ostlund Ex.1.14
Message-Id: <-45824-111104062730-30024-AmL0+hymCLtlUNXMoHsyGA]~[server.ccl.net>
X-Original-From: Jozsef Csontos <jcsontos.lists * gmail.com>
Content-Type: multipart/alternative;
 boundary="------------080804090000070601020807"
Date: Fri, 04 Nov 2011 11:27:18 +0100
MIME-Version: 1.0


Sent to CCL by: Jozsef Csontos [jcsontos.lists.++.gmail.com]
This is a multi-part message in MIME format.
--------------080804090000070601020807
Content-Type: text/plain; charset=UTF-8; format=flowed
Content-Transfer-Encoding: 7bit

Dear Martin,

Please compile the followings with latex,

\documentclass[a4paper,10pt]{article}

\usepackage{ucs}
\usepackage[utf8x]{inputenc}
\usepackage{amsmath}
\usepackage{amsfonts}
\usepackage{amssymb}
\usepackage{fontenc}
\usepackage{graphicx}

\usepackage[dvips]{hyperref}

\author{JCsontos}
\title{1.14 Szabo-Ostlund}
\date{11/04/11}

\begin{document}
  \begin{align*}
   \int_{-\infty}^{\ \infty}{a(x) \cdot \delta(x)}\ dx & =
   \int_{-\infty}^{-\epsilon}{a(x) \cdot 0}\ dx +
   \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot \delta_{\epsilon}(x)}\ dx +
   \int_{\ \epsilon}^{\ \infty}{a(x)\cdot 0}\ dx \\
& = \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot \delta_{\epsilon}(x)}\ dx \\
& = \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot \frac{1}{2\epsilon}}\ dx \\
& = \lim_{\epsilon \to 0} \frac{1}{2\epsilon} \int_{-\epsilon}^{\ 
\epsilon}{a(x)}\ dx\\
& = \lim_{\epsilon \to 0} \frac{1}{2\epsilon}
   {[\epsilon-(-\epsilon)]}{a(\xi)}, \ \xi \in (-\epsilon, \epsilon)
   ;\ \textbf{mean value theorem for integration}
  \end{align*}


\begin{align*}
\text{if $\epsilon \to 0$ then $\xi \to 0$ and }
   \lim_{\epsilon \to 0} \frac{1}{2\epsilon}
   {[\epsilon-(-\epsilon)]}{a(\xi)} & =
   \frac{2\epsilon}{2\epsilon}{a(0)}
\end{align*}


\end{document}

Best,
Jozsef

On 11/03/2011 04:56 PM, Martin Hediger ma.hed-x-bluewin.ch wrote:
> Sent to CCL by: "Martin  Hediger" [ma.hed^^bluewin.ch]
> Dear List
> I also posted this question to the google.gamess user group, but was encouraged to do so here. I'm new to the CCL and looking forward to interesting discussions.
>
> I was trying to solve ex. 1.14 from Szabo/Ostlund. If
>
> d(x) = \lim_{eps->\infinity} d_eps(x),
>
> where
>
> d_eps(x) = 1/(2eps) when -eps<= x<= eps and d_eps(x)=0 else,
>
> we are supposed to show that
> the value of a function a(0) = \int dx a(x) d(x)
>
> My Ansatz was to insert the definition into the integral, but then I'm
> not exactly seeing how to treat the limit function.
> How does one show this?
>
> Thank you for any suggestions.
> Martin>
>
>

--------------080804090000070601020807
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: 8bit

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
  <head>
    <meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
    <title></title>
  </head>
  <body bgcolor="#ffffff" text="#000000">
    <font size="+1">Dear Martin,<br>
      <br>
      Please compile the followings with latex,<br>
      <br>
      \documentclass[a4paper,10pt]{article}<br>
      <br>
      \usepackage{ucs}<br>
      \usepackage[utf8x]{inputenc}<br>
      \usepackage{amsmath}<br>
      \usepackage{amsfonts}<br>
      \usepackage{amssymb}<br>
      \usepackage{fontenc}<br>
      \usepackage{graphicx}<br>
      <br>
      \usepackage[dvips]{hyperref}<br>
      <br>
      \author{JCsontos}<br>
      \title{1.14 Szabo-Ostlund}<br>
      \date{11/04/11}<br>
      <br>
      \begin{document}<br>
       \begin{align*}<br>
        \int_{-\infty}^{\ \infty}{a(x) \cdot \delta(x)}\ dx &amp; = <br>
        \int_{-\infty}^{-\epsilon}{a(x) \cdot 0}\ dx +<br>
        \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot \delta_{\epsilon}(x)}\
      dx +<br>
        \int_{\ \epsilon}^{\ \infty}{a(x)\cdot 0}\ dx \\<br>
        &amp; = \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot
      \delta_{\epsilon}(x)}\ dx \\<br>
        &amp; = \int_{-\epsilon}^{\ \epsilon}{a(x) \cdot
      \frac{1}{2\epsilon}}\ dx \\ <br>
        &amp; = \lim_{\epsilon \to 0} \frac{1}{2\epsilon}
      \int_{-\epsilon}^{\ \epsilon}{a(x)}\ dx\\<br>
        &amp; = \lim_{\epsilon \to 0} \frac{1}{2\epsilon} <br>
        {[\epsilon-(-\epsilon)]}{a(\xi)}, \ \xi \in (-\epsilon,
      \epsilon)<br>
        ;\ \textbf{mean value theorem for integration}<br>
       \end{align*}<br>
      <br>
      <br>
      \begin{align*}<br>
      \text{if $\epsilon \to 0$ then $\xi \to 0$ and }<br>
        \lim_{\epsilon \to 0} \frac{1}{2\epsilon} <br>
        {[\epsilon-(-\epsilon)]}{a(\xi)} &amp; =<br>
        \frac{2\epsilon}{2\epsilon}{a(0)}<br>
      \end{align*}<br>
      <br>
      <br>
      \end{document}<br>
      <br>
      Best,<br>
      Jozsef<br>
    </font><br>
    On 11/03/2011 04:56 PM, Martin Hediger ma.hed-x-bluewin.ch wrote:
    <blockquote
cite="mid:-id%234e9-45816-111103115613-5671-sKFt%2FHgs6iQYNm6ZnvScbw++server.ccl.net"
      type="cite">
      <pre wrap="">Sent to CCL by: "Martin  Hediger" [ma.hed^^bluewin.ch]
Dear List
I also posted this question to the google.gamess user group, but was encouraged to do so here. I'm new to the CCL and looking forward to interesting discussions.

I was trying to solve ex. 1.14 from Szabo/Ostlund. If

d(x) = \lim_{eps-&gt;\infinity} d_eps(x),

where

d_eps(x) = 1/(2eps) when -eps &lt;= x &lt;= eps and d_eps(x)=0 else,

we are supposed to show that
the value of a function a(0) = \int dx a(x) d(x)

My Ansatz was to insert the definition into the integral, but then I'm
not exactly seeing how to treat the limit function.
How does one show this?

Thank you for any suggestions.
MartinE-mail to subscribers: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY++ccl.net">CHEMISTRY++ccl.net</a> or use:
      <a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a>

E-mail to administrators: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY-REQUEST++ccl.net">CHEMISTRY-REQUEST++ccl.net</a> or use
      <a class="moz-txt-link-freetext" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a<a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a>

Before posting, check wait time at: <a class="moz-txt-link-freetext" href="http://www.ccl.net">http://www.ccl.net</a>

Job: <a class="moz-txt-link-freetext" href="http://www.ccl.net/jobs">http://www.ccl.net/jobs</a> 
Conferences: <a class="moz-txt-link-freetext" href="http://server.ccl.net/chemistry/announcements/conferences/">http://server.ccl.net/chemistry/announcements/conferences/</a>

Search Messages: <a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl.net/chemistry/searchccl/index.shtml</a<a class="moz-txt-link-freetext" href="http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</a>

RTFI: <a class="moz-txt-link-freetext" href="http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl/instructions/</a>



</pre>
    </blockquote>
  </body>
</html>

--------------080804090000070601020807--


From owner-chemistry@ccl.net Fri Nov  4 12:07:01 2011
From: "partha kundu partha1kundu_+_yahoo.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: OPTIMIZATION PROBLEM
Message-Id: <-45825-111104075014-1981-1R4IqcLSQ7t8nU1vHTpwLA~~server.ccl.net>
X-Original-From: partha kundu <partha1kundu/a\yahoo.com>
Content-Type: multipart/alternative; boundary="-1954125558-1430063461-1320407402=:11715"
Date: Fri, 4 Nov 2011 17:20:02 +0530 (IST)
MIME-Version: 1.0


Sent to CCL by: partha kundu [partha1kundu-,-yahoo.com]
---1954125558-1430063461-1320407402=:11715
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi,=0AI have tried with scf=3Dtight, but it didn't work. What is happening =
is 4 Cl atom is going far apart from each other. But its crystal structure =
shows it should be stable structure.Please help.=0Aregards.=0APartha=0A=0A=
=0A=0A________________________________=0AFrom: partha kundu <partha1kundu**y=
ahoo.com>=0ATo: CCL Subscribers <chemistry**ccl.net>=0ASent: Friday, 4 Novem=
ber 2011 9:13 AM=0ASubject: Re: CCL:G: OPTIMIZATION PROBLEM=0A=0A=0AThank y=
ou Bradley for your help. I will try and let you know.=0Aregards.=0APartha.=
=0A=0A=0A________________________________=0AFrom: Bradley Welch bwelch5]![s=
lu.edu <owner-chemistry**ccl.net>=0ATo: "Kundu, Partha Pratim " <par=
tha1kundu**yahoo.com>=0ASent: Thursday, 3 November 2011 5:57 PM=0ASubject: C=
CL:G: OPTIMIZATION PROBLEM=0A=0A=0AHave you tried using scf=3Dtight. Usuall=
y scf=3Dqc is used when the standard scf calculation fails.=A0=0A=0A=0AAlso=
, have you considered a slightly larger basis set on those=A0chlorines? Tha=
t seems like a very small basis set.=0A=0A=0ABradley Welch=A0=0A=0A=0AOn Th=
u, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <owner-che=
mistry-x-ccl.net> wrote:=0A=0A=0A>Sent to CCL by: "Partha p kundu" [partha1=
kundu-*-yahoo.com]=0A>Dear All,=0A>I have some problem in optimizing a geom=
etry. My input file is the following.=0A>=0A>=0A>%chk=3Dcd.chk=0A>%mem=3D20=
0MW=0A>%nproc=3D4=0A>#opt b3lyp/gen pseudo=3Dread scf=3Dqc nosym=0A>=0A>Tit=
le Card Required=0A>=0A>=A0-4 1=0A>=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.=
05043015 =A0 -3.48046330 =A0 =A02.35727072=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0=
 =A0 =A0 0.40206012 =A0 -5.72017854 =A0 =A02.49396286=0A>=A0Cl =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 1.00016821 =A0 -2.12566780 =A0 =A02.92423554=0A>=A0Cl =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.50292042 =A0 -1.24074806 =A0 =A02.2205785=
8=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.43020500 =A0 -3.31734213 =A0 -=
0.23761836=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.67065530 =A0 -3.64358=
447 =A0 =A04.95215980=0A>=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.10102851 =
=A0 -4.83525880 =A0 =A01.79030589=0A>=0A>=A0Cl 0=0A>=A03-21G=0A>=A0****=0A>=
=A0Cd 0=0A>=A0LANL2DZ=0A>=A0****=0A>=0A>=A0Cd=0A>=A0LANL2DZ=0A>=0A>Last few=
 lines of my output is saying=0A>=0A>Linear equations converged to 2.037D-1=
0 2.037D-09 after =A0 3 iterations.=0A>=A0Search did not lower the energy s=
ignificantly.=0A>=A0No lower point found -- try reversing direction.=0A>=A0=
Search did not lower the energy significantly.=0A>=A0No lower point found -=
- switch to scaled steepest descent.=0A>=A0Search did not lower the energy =
significantly.=0A>=A0Scaled steepest descent with Shift=3D0.000 failed.=0A>=
=A0Search did not lower the energy significantly.=0A>=A0Scaled steepest des=
cent with Shift=3D0.025 failed.=0A>=A0Search did not lower the energy signi=
ficantly.=0A>=A0Scaled steepest descent with Shift=3D0.050 failed.=0A>=A0Se=
arch did not lower the energy significantly.=0A>=A0Scaled steepest descent =
with Shift=3D0.075 failed.=0A>=A0Search did not lower the energy significan=
tly.=0A>=A0No lower point found -- switch to steepest descent.=0A>=A0Search=
 did not lower the energy significantly.=0A>=A0No lower point found -- run =
aborted.=0A>=A0Error termination via Lnk1e in C:\G03W\l508.exe at Thu Nov 0=
3 11:48:56 2011.=0A>=0A>=0A>Please help. Thanks in advance.=0A>regards.=0A>=
Partha.=0A>=0A>=0A>=0A>-=3D This is automatically added to each message by =
the mailing script =3D-=0A>=0A>E-mail to subscribers: CHEMISTRY-x-ccl.net o=
r use:=0A>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A=
>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use=0A>=A0 =A0 =
=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>Subscribe/Unsubsc=
ribe:=0A>=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml=0A>=0A>Bef=
ore posting, check wait time at: http://www.ccl.net=0A>=0A>Job: http://www.=
ccl.net/jobs=0A>Conferences: http://server.ccl.net/chemistry/announcements/=
conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/searchccl=
/index.shtml=0A>=0A>=A0 =A0 =A0http://www.ccl.net/spammers.txt=0A>=0A>RTFI:=
 http://www.ccl.net/chemistry/aboutccl/instructions/=0A>=0A>=0A>
---1954125558-1430063461-1320407402=:11715
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div><span>Hi,</span>=
</div><div><span>I have tried with scf=3Dtight, but it didn't work. What is=
 happening is 4 Cl atom is going far apart from each other. But its crystal=
 structure shows it should be stable structure.Please help.</span></div><di=
v><span>regards.</span></div><div><span>Partha</span></div><div><br></div><=
div style=3D"font-family: times new roman,new york,times,serif; font-size: =
12pt;"><div style=3D"font-family: times new roman,new york,times,serif; fon=
t-size: 12pt;"><font face=3D"Arial" size=3D"2"><hr size=3D"1"><b><span styl=
e=3D"font-weight: bold;">From:</span></b> partha kundu &lt;partha1kundu**yah=
oo.com&gt;<br><b><span style=3D"font-weight: bold;">To:</span></b> CCL Subs=
cribers &lt;chemistry**ccl.net&gt;<br><b><span style=3D"font-weight: bold;">=
Sent:</span></b> Friday, 4 November 2011 9:13 AM<br><b><span style=3D"font-=
weight:
 bold;">Subject:</span></b> Re: CCL:G: OPTIMIZATION PROBLEM<br></font><br><=
div id=3D"yiv778055070"><div><div style=3D"color: rgb(0, 0, 0); background-=
color: rgb(255, 255, 255); font-family: times new roman,new york,times,seri=
f; font-size: 12pt;"><div><span>Thank you Bradley for your help. I will try=
 and let you know.</span></div><div><span>regards.</span></div><div><span>P=
artha.<br> </span></div><div style=3D"font-family: times new roman,new york=
,times,serif; font-size: 12pt;"><div style=3D"font-family: times new roman,=
new york,times,serif; font-size: 12pt;"><font face=3D"Arial" size=3D"2"><hr=
 size=3D"1"><b><span style=3D"font-weight: bold;">From:</span></b> Bradley =
Welch bwelch5]![slu.edu &lt;owner-chemistry**ccl.net&gt;<br><b><span style=
=3D"font-weight: bold;">To:</span></b> "Kundu, Partha Pratim " &lt;=
partha1kundu**yahoo.com&gt;<br><b><span style=3D"font-weight: bold;">Sent:</=
span></b> Thursday, 3 November 2011 5:57 PM<br><b><span style=3D"font-weigh=
t:
 bold;">Subject:</span></b> CCL:G: OPTIMIZATION PROBLEM<br></font><br><div =
id=3D"yiv778055070">Have you tried using scf=3Dtight. Usually scf=3Dqc is u=
sed when the standard scf calculation fails.&nbsp;<div><br></div><div><br><=
/div><div>Also, have you considered a slightly larger basis set on those&nb=
sp;chlorines? That seems like a very small basis set.</div>=0A<div><br></di=
v><div><br></div><div>Bradley Welch&nbsp;<br><br><div class=3D"yiv778055070=
gmail_quote">On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|<a=
 rel=3D"nofollow" target=3D"_blank" href=3D"http://yahoo.com">yahoo.com</a>=
 <span dir=3D"ltr">&lt;<a rel=3D"nofollow" ymailto=3D"mailto:owner-chemistr=
y-x-ccl.net" target=3D"_blank" href=3D"mailto:owner-chemistry-x-ccl.net">ow=
ner-chemistry-x-ccl.net</a>&gt;</span> wrote:<br>=0A<blockquote class=3D"yi=
v778055070gmail_quote" style=3D"margin: 0pt 0pt 0pt 0.8ex; border-left: 1px=
 solid rgb(204, 204, 204); padding-left: 1ex;"><br>=0ASent to CCL by: "Part=
ha p kundu" [partha1kundu-*-<a rel=3D"nofollow" target=3D"_blank" href=3D"h=
ttp://yahoo.com">yahoo.com</a>]<br>=0ADear All,<br>=0AI have some problem i=
n optimizing a geometry. My input file is the following.<br>=0A<br>=0A<br>=
=0A%chk=3Dcd.chk<br>=0A%mem=3D200MW<br>=0A%nproc=3D4<br>=0A#opt b3lyp/gen p=
seudo=3Dread scf=3Dqc nosym<br>=0A<br>=0ATitle Card Required<br>=0A<br>=0A =
&nbsp;-4 1<br>=0A&nbsp;Cd &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-1.05043015 &nbsp; -3.48046330 &nbsp; &nbsp;2.35727072<br>=0A&nbsp;Cl=
 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.40206012 &nbsp; =
-5.72017854 &nbsp; &nbsp;2.49396286<br>=0A&nbsp;Cl &nbsp; &nbsp; &nbsp; &nb=
sp; &nbsp; &nbsp; &nbsp; &nbsp; 1.00016821 &nbsp; -2.12566780 &nbsp; &nbsp;=
2.92423554<br>=0A&nbsp;Cl &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;-2.50292042 &nbsp; -1.24074806 &nbsp; &nbsp;2.22057858<br>=0A&nbsp;Cl=
 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.43020500 &nbsp; =
-3.31734213 &nbsp; -0.23761836<br>=0A&nbsp;Cl &nbsp; &nbsp; &nbsp; &nbsp; &=
nbsp; &nbsp; &nbsp; &nbsp;-1.67065530 &nbsp; -3.64358447 &nbsp; &nbsp;4.952=
15980<br>=0A&nbsp;Cl &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp=
;-3.10102851 &nbsp; -4.83525880 &nbsp; &nbsp;1.79030589<br>=0A<br>=0A&nbsp;=
Cl 0<br>=0A&nbsp;3-21G<br>=0A&nbsp;****<br>=0A&nbsp;Cd 0<br>=0A&nbsp;LANL2D=
Z<br>=0A&nbsp;****<br>=0A<br>=0A&nbsp;Cd<br>=0A&nbsp;LANL2DZ<br>=0A<br>=0AL=
ast few lines of my output is saying<br>=0A<br>=0ALinear equations converge=
d to 2.037D-10 2.037D-09 after &nbsp; 3 iterations.<br>=0A&nbsp;Search did =
not lower the energy significantly.<br>=0A&nbsp;No lower point found -- try=
 reversing direction.<br>=0A&nbsp;Search did not lower the energy significa=
ntly.<br>=0A&nbsp;No lower point found -- switch to scaled steepest descent=
.<br>=0A&nbsp;Search did not lower the energy significantly.<br>=0A&nbsp;Sc=
aled steepest descent with Shift=3D0.000 failed.<br>=0A&nbsp;Search did not=
 lower the energy significantly.<br>=0A&nbsp;Scaled steepest descent with S=
hift=3D0.025 failed.<br>=0A&nbsp;Search did not lower the energy significan=
tly.<br>=0A&nbsp;Scaled steepest descent with Shift=3D0.050 failed.<br>=0A&=
nbsp;Search did not lower the energy significantly.<br>=0A&nbsp;Scaled stee=
pest descent with Shift=3D0.075 failed.<br>=0A&nbsp;Search did not lower th=
e energy significantly.<br>=0A&nbsp;No lower point found -- switch to steep=
est descent.<br>=0A&nbsp;Search did not lower the energy significantly.<br>=
=0A&nbsp;No lower point found -- run aborted.<br>=0A&nbsp;Error termination=
 via Lnk1e in C:\G03W\l508.exe at Thu Nov 03 11:48:56 2011.<br>=0A<br>=0A<b=
r>=0APlease help. Thanks in advance.<br>=0Aregards.<br>=0APartha.<br>=0A<br=
>=0A<br>=0A<br>=0A-=3D This is automatically added to each message by the m=
ailing script =3D-<br>=0A<br>=0AE-mail to subscribers: <a rel=3D"nofollow" =
ymailto=3D"mailto:CHEMISTRY-x-ccl.net" target=3D"_blank" href=3D"mailto:CHE=
MISTRY-x-ccl.net">CHEMISTRY-x-ccl.net</a> or use:<br>=0A &nbsp; &nbsp; &nbs=
p;<a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/cgi-bin/=
ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><b=
r>=0A<br>=0AE-mail to administrators: <a rel=3D"nofollow" ymailto=3D"mailto=
:CHEMISTRY-REQUEST-x-ccl.net" target=3D"_blank" href=3D"mailto:CHEMISTRY-RE=
QUEST-x-ccl.net">CHEMISTRY-REQUEST-x-ccl.net</a> or use<br>=0A &nbsp; &nbsp=
; &nbsp;<a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/cg=
i-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message=
</a><br>=0A<br>=0ASubscribe/Unsubscribe:<br>=0A &nbsp; &nbsp; &nbsp;<a rel=
=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/chemistry/sub_un=
sub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>=0A<br>=0ABe=
fore posting, check wait time at: <a rel=3D"nofollow" target=3D"_blank" hre=
f=3D"http://www.ccl.net">http://www.ccl.net</a><br>=0A<br>=0AJob: <a rel=3D=
"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/jobs">http://www.cc=
l.net/jobs</a><br>=0AConferences: <a rel=3D"nofollow" target=3D"_blank" hre=
f=3D"http://server.ccl.net/chemistry/announcements/conferences/">http://ser=
ver.ccl.net/chemistry/announcements/conferences/</a><br>=0A<br>=0ASearch Me=
ssages: <a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/ch=
emistry/searchccl/index.shtml">http://www.ccl.net/chemistry/searchccl/index=
.shtml</a><br>=0A<br>=0A &nbsp; &nbsp; &nbsp;<a rel=3D"nofollow" target=3D"=
_blank" href=3D"http://www.ccl.net/spammers.txt">http://www.ccl.net/spammer=
s.txt</a><br>=0A<br>=0ARTFI: <a rel=3D"nofollow" target=3D"_blank" href=3D"=
http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.ccl.net/che=
mistry/aboutccl/instructions/</a><br>=0A<br>=0A<br>=0A</blockquote></div><b=
r></div>=0A</div><br><br></div></div></div></div></div><br><br></div></div>=
</div></body></html>
---1954125558-1430063461-1320407402=:11715--


From owner-chemistry@ccl.net Fri Nov  4 13:47:01 2011
From: "Goedele Roos groos\a/vub.ac.be" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: OPTIMIZATION PROBLEM
Message-Id: <-45826-111104134141-5040-MusxCT+M0EJY1lqAFhqaWA,,server.ccl.net>
X-Original-From: Goedele Roos <groos{=}vub.ac.be>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="ISO-8859-1"
Date: Fri, 04 Nov 2011 18:41:33 +0100
MIME-Version: 1.0


Sent to CCL by: Goedele Roos [groos{:}vub.ac.be]
Hi,

try opt=tight 

and a larger basis set on the Cl

Goedele

>Hi,
>I have tried with scf=tight, but it didn't work. What is happening is 4 Cl atom is going far apart from each other. But its crystal structure shows it should be stable structure.Please help.
>regards.
>Partha
>
>
>
>________________________________
>From: partha kundu <partha1kundu() yahoo.com>
>To: CCL Subscribers <chemistry() ccl.net>
>Sent: Friday, 4 November 2011 9:13 AM
>Subject: Re: CCL:G: OPTIMIZATION PROBLEM
>
>
>Thank you Bradley for your help. I will try and let you know.
>regards.
>Partha.
>
>
>________________________________
>From: Bradley Welch bwelch5]![slu.edu <owner-chemistry() ccl.net>
>To: "Kundu, Partha Pratim " <partha1kundu() yahoo.com>
>Sent: Thursday, 3 November 2011 5:57 PM
>Subject: CCL:G: OPTIMIZATION PROBLEM
>
>
>Have you tried using scf=tight. Usually scf=qc is used when the standard scf calculation fails. 
>
>
>Also, have you considered a slightly larger basis set on those chlorines? That seems like a very small basis set.
>
>
>Bradley Welch 
>
>
>On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <owner-chemistry-x-ccl.net> wrote:
>
>
>>Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com]
>>Dear All,
>>I have some problem in optimizing a geometry. My input file is the following.
>>
>>
>>%chk=cd.chk
>>%mem=200MW
>>%nproc=4
>>#opt b3lyp/gen pseudo=read scf=qc nosym
>>
>>Title Card Required
>>
>> -4 1
>> Cd                -1.05043015   -3.48046330    235727072
>> Cl                 0.40206012   -5.72017854    249396286
>> Cl                 1.00016821   -2.12566780    292423554
>> Cl                -2.50292042   -1.24074806    222057858
>> Cl                -0.43020500   -3.31734213   -0.23761836
>> Cl                -1.67065530   -3.64358447    495215980
>> Cl                -3.10102851   -4.83525880    179030589
>>
>> Cl 0
>> 3-21G
>> ****
>> Cd 0
>> LANL2DZ
>> ****
>>
>> Cd
>> LANL2DZ
>>
>>Last few lines of my output is saying
>>
>>Linear equations converged to 2.037D-10 2.037D-09 after   3 iterations.
>> Search did not lower the energy significantly.
>> No lower point found -- try reversing direction.
>> Search did not lower the energy significantly.
>> No lower point found -- switch to scaled steepest descent.
>> Search did not lower the energy significantly.
>> Scaled steepest descent with Shift=0.000 failed.
>> Search did not lower the energy significantly.
>> Scaled steepest descent with Shift=0.025 failed.
>> Search did not lower the energy significantly.
>> Scaled steepest descent with Shift=0.050 failed.
>> Search did not lower the energy significantly.
>> 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 C:G03Wl508.exe at Thu Nov 03 11:48:56 2011.
>>
>>
>>Please help. Thanks in advance.
>>regards.
>>Partha.>>
>>E-mail to subscribers: CHEMISTRY-x-ccl.net or use:
>>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>>
>>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use
>>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message>>     http://www.ccl.net/chemistry/sub_unsub.shtml>>
>>     http://www.ccl.net/spammers.txt>>
>>
>>
>

_____________________________

Goedele Roos, PhD

Department of General Chemistry http://we.vub.ac.be/~algc/
VIB, Department of Structural Biology, Vrije Universiteit Brussel | http://www.structuralbiology.be/
Brussels Center for Redox Biology | http://redox.vub.ac.be/

Vrije Universiteit Brussel, Building G, room 10G714
Pleinlaan 2, 1050 Brussels,Belgium
phone: +32 2 6293312
fax: +32 2 6293317
E-mail: groos_-_vub.ac.be


From owner-chemistry@ccl.net Fri Nov  4 15:54:01 2011
From: "John McKelvey jmmckel!A!gmail.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL:G: OPTIMIZATION PROBLEM
Message-Id: <-45827-111104154544-21197-8UBvoV/Hs7aRqAksO07kdA.@.server.ccl.net>
X-Original-From: John McKelvey <jmmckel^gmail.com>
Content-Type: multipart/alternative; boundary=000e0cd25c22eddf7a04b0edf2d3
Date: Fri, 4 Nov 2011 15:45:36 -0400
MIME-Version: 1.0


Sent to CCL by: John McKelvey [jmmckel.().gmail.com]
--000e0cd25c22eddf7a04b0edf2d3
Content-Type: text/plain; charset=ISO-8859-1

I agree on the comment about the basis... I would also add at least one set
of diffuse fns because of the -4 charge...

John McKelvey

On Fri, Nov 4, 2011 at 1:41 PM, Goedele Roos groosa/vub.ac.be <
owner-chemistry()ccl.net> wrote:

>
> Sent to CCL by: Goedele Roos [groos{:}vub.ac.be]
> Hi,
>
> try opt=tight
>
> and a larger basis set on the Cl
>
> Goedele
>
> >Hi,
> >I have tried with scf=tight, but it didn't work. What is happening is 4
> Cl atom is going far apart from each other. But its crystal structure shows
> it should be stable structure.Please help.
> >regards.
> >Partha
> >
> >
> >
> >________________________________
> >From: partha kundu <partha1kundu() yahoo.com>
> >To: CCL Subscribers <chemistry() ccl.net>
> >Sent: Friday, 4 November 2011 9:13 AM
> >Subject: Re: CCL:G: OPTIMIZATION PROBLEM
> >
> >
> >Thank you Bradley for your help. I will try and let you know.
> >regards.
> >Partha.
> >
> >
> >________________________________
> >From: Bradley Welch bwelch5]![slu.edu <owner-chemistry() ccl.net>
> >To: "Kundu, Partha Pratim " <partha1kundu() yahoo.com>
> >Sent: Thursday, 3 November 2011 5:57 PM
> >Subject: CCL:G: OPTIMIZATION PROBLEM
> >
> >
> >Have you tried using scf=tight. Usually scf=qc is used when the standard
> scf calculation fails.
> >
> >
> >Also, have you considered a slightly larger basis set on those chlorines?
> That seems like a very small basis set.
> >
> >
> >Bradley Welch
> >
> >
> >On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <
> owner-chemistry-x-ccl.net> wrote:
> >
> >
> >>Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com]
> >>Dear All,
> >>I have some problem in optimizing a geometry. My input file is the
> following.
> >>
> >>
> >>%chk=cd.chk
> >>%mem=200MW
> >>%nproc=4
> >>#opt b3lyp/gen pseudo=read scf=qc nosym
> >>
> >>Title Card Required
> >>
> >> -4 1
> >> Cd                -1.05043015   -3.48046330    235727072
> >> Cl                 0.40206012   -5.72017854    249396286
> >> Cl                 1.00016821   -2.12566780    292423554
> >> Cl                -2.50292042   -1.24074806    222057858
> >> Cl                -0.43020500   -3.31734213   -0.23761836
> >> Cl                -1.67065530   -3.64358447    495215980
> >> Cl                -3.10102851   -4.83525880    179030589
> >>
> >> Cl 0
> >> 3-21G
> >> ****
> >> Cd 0
> >> LANL2DZ
> >> ****
> >>
> >> Cd
> >> LANL2DZ
> >>
> >>Last few lines of my output is saying
> >>
> >>Linear equations converged to 2.037D-10 2.037D-09 after   3 iterations.
> >> Search did not lower the energy significantly.
> >> No lower point found -- try reversing direction.
> >> Search did not lower the energy significantly.
> >> No lower point found -- switch to scaled steepest descent.
> >> Search did not lower the energy significantly.
> >> Scaled steepest descent with Shift=0.000 failed.
> >> Search did not lower the energy significantly.
> >> Scaled steepest descent with Shift=0.025 failed.
> >> Search did not lower the energy significantly.
> >> Scaled steepest descent with Shift=0.050 failed.
> >> Search did not lower the energy significantly.
> >> 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 C:G03Wl508.exe at Thu Nov 03 11:48:56
> 2011.
> >>
> >>
> >>Please help. Thanks in advance.
> >>regards.
> >>Partha.>>
> >>E-mail to subscribers: CHEMISTRY-x-ccl.net or use:> >>
> >>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use>>
> >>
> >>
> >
>
> _____________________________
>
> Goedele Roos, PhD
>
> Department of General Chemistry http://we.vub.ac.be/~algc/
> VIB, Department of Structural Biology, Vrije Universiteit Brussel |
> http://www.structuralbiology.be/
> Brussels Center for Redox Biology | http://redox.vub.ac.be/
>
> Vrije Universiteit Brussel, Building G, room 10G714
> Pleinlaan 2, 1050 Brussels,Belgium
> phone: +32 2 6293312
> fax: +32 2 6293317
> E-mail: groos(a)vub.ac.be>
>
>


-- 
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel()gmail.com

--000e0cd25c22eddf7a04b0edf2d3
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

I agree on the comment about the basis... I would also add at least one set=
 of diffuse fns because of the -4 charge...<br><br>John McKelvey<br><br><di=
v class=3D"gmail_quote">On Fri, Nov 4, 2011 at 1:41 PM, Goedele Roos groosa=
/<a href=3D"http://vub.ac.be">vub.ac.be</a> <span dir=3D"ltr">&lt;<a href=
=3D"mailto:owner-chemistry()ccl.net">owner-chemistry()ccl.net</a>&gt;</span> =
wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;"><br>
Sent to CCL by: Goedele Roos [groos{:}<a href=3D"http://vub.ac.be" target=
=3D"_blank">vub.ac.be</a>]<br>
Hi,<br>
<br>
try opt=3Dtight<br>
<br>
and a larger basis set on the Cl<br>
<br>
Goedele<br>
<div><div></div><div class=3D"h5"><br>
&gt;Hi,<br>
&gt;I have tried with scf=3Dtight, but it didn&#39;t work. What is happenin=
g is 4 Cl atom is going far apart from each other. But its crystal structur=
e shows it should be stable structure.Please help.<br>
&gt;regards.<br>
&gt;Partha<br>
&gt;<br>
&gt;<br>
&gt;<br>
&gt;________________________________<br>
&gt;From: partha kundu &lt;partha1kundu() <a href=3D"http://yahoo.com" targ=
et=3D"_blank">yahoo.com</a>&gt;<br>
&gt;To: CCL Subscribers &lt;chemistry() <a href=3D"http://ccl.net" target=
=3D"_blank">ccl.net</a>&gt;<br>
&gt;Sent: Friday, 4 November 2011 9:13 AM<br>
&gt;Subject: Re: CCL:G: OPTIMIZATION PROBLEM<br>
&gt;<br>
&gt;<br>
&gt;Thank you Bradley for your help. I will try and let you know.<br>
&gt;regards.<br>
&gt;Partha.<br>
&gt;<br>
&gt;<br>
&gt;________________________________<br>
&gt;From: Bradley Welch bwelch5]![<a href=3D"http://slu.edu" target=3D"_bla=
nk">slu.edu</a> &lt;owner-chemistry() <a href=3D"http://ccl.net" target=3D"=
_blank">ccl.net</a>&gt;<br>
&gt;To: &quot;Kundu, Partha Pratim &quot; &lt;partha1kundu() <a href=3D"htt=
p://yahoo.com" target=3D"_blank">yahoo.com</a>&gt;<br>
&gt;Sent: Thursday, 3 November 2011 5:57 PM<br>
&gt;Subject: CCL:G: OPTIMIZATION PROBLEM<br>
&gt;<br>
&gt;<br>
&gt;Have you tried using scf=3Dtight. Usually scf=3Dqc is used when the sta=
ndard scf calculation fails.=A0<br>
&gt;<br>
&gt;<br>
&gt;Also, have you considered a slightly larger basis set on those=A0chlori=
nes? That seems like a very small basis set.<br>
&gt;<br>
&gt;<br>
&gt;Bradley Welch=A0<br>
&gt;<br>
&gt;<br>
&gt;On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|<a href=3D"=
http://yahoo.com" target=3D"_blank">yahoo.com</a> &lt;<a href=3D"http://own=
er-chemistry-x-ccl.net" target=3D"_blank">owner-chemistry-x-ccl.net</a>&gt;=
 wrote:<br>

&gt;<br>
&gt;<br>
&gt;&gt;Sent to CCL by: &quot;Partha p kundu&quot; [partha1kundu-*-<a href=
=3D"http://yahoo.com" target=3D"_blank">yahoo.com</a>]<br>
&gt;&gt;Dear All,<br>
&gt;&gt;I have some problem in optimizing a geometry. My input file is the =
following.<br>
&gt;&gt;<br>
&gt;&gt;<br>
&gt;&gt;%chk=3Dcd.chk<br>
&gt;&gt;%mem=3D200MW<br>
&gt;&gt;%nproc=3D4<br>
&gt;&gt;#opt b3lyp/gen pseudo=3Dread scf=3Dqc nosym<br>
&gt;&gt;<br>
&gt;&gt;Title Card Required<br>
&gt;&gt;<br>
&gt;&gt;=A0-4 1<br>
</div></div>&gt;&gt;=A0Cd =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.05043015 =A0 -3=
.48046330 =A0 =A0235727072<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 0.40206012 =A0 -5.72017854 =
=A0 =A0249396286<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1.00016821 =A0 -2.12566780 =
=A0 =A0292423554<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-2.50292042 =A0 -1.24074806 =
=A0 =A0222057858<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-0.43020500 =A0 -3.31734213 =
=A0 -0.23761836<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-1.67065530 =A0 -3.64358447 =
=A0 =A0495215980<br>
&gt;&gt;=A0Cl =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0-3.10102851 =A0 -4.83525880 =
=A0 =A0179030589<br>
<div><div></div><div class=3D"h5">&gt;&gt;<br>
&gt;&gt;=A0Cl 0<br>
&gt;&gt;=A03-21G<br>
&gt;&gt;=A0****<br>
&gt;&gt;=A0Cd 0<br>
&gt;&gt;=A0LANL2DZ<br>
&gt;&gt;=A0****<br>
&gt;&gt;<br>
&gt;&gt;=A0Cd<br>
&gt;&gt;=A0LANL2DZ<br>
&gt;&gt;<br>
&gt;&gt;Last few lines of my output is saying<br>
&gt;&gt;<br>
&gt;&gt;Linear equations converged to 2.037D-10 2.037D-09 after =A0 3 itera=
tions.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0No lower point found -- try reversing direction.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0No lower point found -- switch to scaled steepest descent.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0Scaled steepest descent with Shift=3D0.000 failed.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0Scaled steepest descent with Shift=3D0.025 failed.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0Scaled steepest descent with Shift=3D0.050 failed.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0Scaled steepest descent with Shift=3D0.075 failed.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0No lower point found -- switch to steepest descent.<br>
&gt;&gt;=A0Search did not lower the energy significantly.<br>
&gt;&gt;=A0No lower point found -- run aborted.<br>
</div></div>&gt;&gt;=A0Error termination via Lnk1e in C:G03Wl508.exe at Thu=
 Nov 03 11:48:56 2011.<br>
<div class=3D"im">&gt;&gt;<br>
&gt;&gt;<br>
&gt;&gt;Please help. Thanks in advance.<br>
&gt;&gt;regards.<br>
&gt;&gt;Partha.&gt;&gt;<br>
</div><div class=3D"im">&gt;&gt;E-mail to subscribers: CHEMISTRY-x-ccl.net =
or use:<br>
&gt;&gt;=A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_messa=
ge" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><b=
r>
&gt;&gt;<br>
&gt;&gt;E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use<br>
</div>&gt;&gt;=A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl=
_message" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message=
</a>&gt;&gt;=A0 =A0 =A0<a href=3D"http://www.ccl.net/chemistry/sub_unsub.sh=
tml" target=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a>&gt;=
&gt;<br>

&gt;&gt;=A0 =A0 =A0<a href=3D"http://www.ccl.net/spammers.txt" target=3D"_b=
lank">http://www.ccl.net/spammers.txt</a>&gt;&gt;<br>
&gt;&gt;<br>
&gt;&gt;<br>
&gt;<br>
<br>
_____________________________<br>
<br>
Goedele Roos, PhD<br>
<br>
Department of General Chemistry <a href=3D"http://we.vub.ac.be/%7Ealgc/" ta=
rget=3D"_blank">http://we.vub.ac.be/~algc/</a><br>
VIB, Department of Structural Biology, Vrije Universiteit Brussel | <a href=
=3D"http://www.structuralbiology.be/" target=3D"_blank">http://www.structur=
albiology.be/</a><br>
Brussels Center for Redox Biology | <a href=3D"http://redox.vub.ac.be/" tar=
get=3D"_blank">http://redox.vub.ac.be/</a><br>
<br>
Vrije Universiteit Brussel, Building G, room 10G714<br>
Pleinlaan 2, 1050 Brussels,Belgium<br>
phone: <a href=3D"tel:%2B32%202%206293312" value=3D"+3226293312">+32 2 6293=
312</a><br>
fax: <a href=3D"tel:%2B32%202%206293317" value=3D"+3226293317">+32 2 629331=
7</a><br>
E-mail: groos(a)<a href=3D"http://vub.ac.be" target=3D"_blank">vub.ac.be</a=
><br>
<div class=3D"im"><br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br>
</div>To recover the email address of the author of the message, please cha=
nge<br<br<br>
<br>
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY()ccl.net">CHEMISTRY()ccl.n=
et</a> or use:<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
get=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br>
<br>
E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST()ccl.net">CHEM=
ISTRY-REQUEST()ccl.net</a> or use<br>
<div class=3D"im"> =A0 =A0 =A0<a href=3D"http://www.ccl.net/cgi-bin/ccl/sen=
d_ccl_message" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_me=
ssage</a><br>
<br>
Subscribe/Unsubscribe:<br>
 =A0 =A0 =A0<a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target=
=3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br>
<br>
Before posting, check wait time at: <a href=3D"http://www.ccl.net" target=
=3D"_blank">http://www.ccl.net</a><br>
<br>
Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.n=
et/jobs</a><br>
Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe=
rences/" target=3D"_blank">http://server.ccl.net/chemistry/announcements/co=
nferences/</a><br>
<br>
Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh=
tml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</=
a><br>
<br>
</div<br>
<div><div></div><div class=3D"h5"> =A0 =A0 =A0<a href=3D"http://www.ccl.net=
/spammers.txt" target=3D"_blank">http://www.ccl.net/spammers.txt</a><br>
<br>
RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" targe=
t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
<br>
<br>
</div></div></blockquote></div><br><br clear=3D"all"><br>-- <br>John McKelv=
ey<br>10819 Middleford Pl<br>Ft Wayne, IN 46818<br>260-489-2160<br><a href=
=3D"mailto:jmmckel()gmail.com">jmmckel()gmail.com</a><br>

--000e0cd25c22eddf7a04b0edf2d3--


From owner-chemistry@ccl.net Fri Nov  4 16:29:01 2011
From: "Cory Pye cpye * ap.smu.ca" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: OPTIMIZATION PROBLEM
Message-Id: <-45828-111104154916-1063-fV4R8CxEwlVrfle3iJseDw*server.ccl.net>
X-Original-From: Cory Pye <cpye||ap.smu.ca>
Content-Transfer-Encoding: 8bit
Content-Type: TEXT/PLAIN; charset=X-UNKNOWN
Date: Fri, 4 Nov 2011 16:56:57 -0300 (ADT)
MIME-Version: 1.0


Sent to CCL by: Cory Pye [cpye**ap.smu.ca]
Dear Partha,

You either need to explicitly include the counterions in this 4- complex, and
maybe also set periodic boundary conditions because you are trying to model a
solid. I was trying to model the solution phase of a very similar anion with
zinc instead of cadmium and found that it would also break apart. Another way
to get around it is to model it as a solute by adding SCRF=CPCM. This may or
may not work. What you are calculating is a naked gas-phase CdCl6 4- ion which
most certainly doesn't exist. (Pye, Corbeil, Rudolph, PCCP 8 (2006) p5428)

-Cory

On Fri, 4 Nov 2011, partha kundu partha1kundu_+_yahoo.com wrote:

> Hi,
I have tried with scf=tight, but it didn't work. What is happening is 4 Cl atom is going far apart from each other. But its crystal structure shows it should be stable structure.Please help.
regards.
Partha



________________________________
> From: partha kundu <partha1kundu() yahoo.com>
To: CCL Subscribers <chemistry() ccl.net>
Sent: Friday, 4 November 2011 9:13 AM
Subject: Re: CCL:G: OPTIMIZATION PROBLEM


Thank you Bradley for your help. I will try and let you know.
regards.
Partha.


________________________________
> From: Bradley Welch bwelch5]![slu.edu <owner-chemistry() ccl.net>
To: "Kundu, Partha Pratim " <partha1kundu() yahoo.com>
Sent: Thursday, 3 November 2011 5:57 PM
Subject: CCL:G: OPTIMIZATION PROBLEM


Have you tried using scf=tight. Usually scf=qc is used when the standard scf calculation fails. 


Also, have you considered a slightly larger basis set on those chlorines? That seems like a very small basis set.


Bradley Welch 


On Thu, Nov 3, 2011 at 1:39 AM, Partha p kundu partha1kundu|yahoo.com <owner-chemistry-x-ccl.net> wrote:


>Sent to CCL by: "Partha p kundu" [partha1kundu-*-yahoo.com]
>Dear All,
>I have some problem in optimizing a geometry. My input file is the following.
>
>
>%chk=cd.chk
>%mem=200MW
>%nproc=4
>#opt b3lyp/gen pseudo=read scf=qc nosym
>
>Title Card Required
>
> -4 1
> Cd                -1.05043015   -3.48046330    2.35727072
> Cl                 0.40206012   -5.72017854    2.49396286
> Cl                 1.00016821   -2.12566780    2.92423554
> Cl                -2.50292042   -1.24074806    2.22057858
> Cl                -0.43020500   -3.31734213   -0.23761836
> Cl                -1.67065530   -3.64358447    4.95215980
> Cl                -3.10102851   -4.83525880    1.79030589
>
> Cl 0
> 3-21G
> ****
> Cd 0
> LANL2DZ
> ****
>
> Cd
> LANL2DZ
>
>Last few lines of my output is saying
>
>Linear equations converged to 2.037D-10 2.037D-09 after   3 iterations.
> Search did not lower the energy significantly.
> No lower point found -- try reversing direction.
> Search did not lower the energy significantly.
> No lower point found -- switch to scaled steepest descent.
> Search did not lower the energy significantly.
> Scaled steepest descent with Shift=0.000 failed.
> Search did not lower the energy significantly.
> Scaled steepest descent with Shift=0.025 failed.
> Search did not lower the energy significantly.
> Scaled steepest descent with Shift=0.050 failed.
> Search did not lower the energy significantly.
> 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 C:\G03W\l508.exe at Thu Nov 03 11:48:56 2011.
>
>
>Please help. Thanks in advance.
>regards.
>Partha.>
>E-mail to subscribers: CHEMISTRY-x-ccl.net or use:
>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message
>
>E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use
>     http://www.ccl.net/cgi-bin/ccl/send_ccl_message>     http://www.ccl.net/chemistry/sub_unsub.shtml>
>     http://www.ccl.net/spammers.txt>
>
>

   *************    !  Dr. Cory C. Pye
 *****************  !  Associate Professor
***   **    **  **  !  Theoretical and Computational Chemistry
**   *  ****        !  Department of Chemistry, Saint Mary's University
**      *  *        !  923 Robie Street, Halifax, NS B3H 3C3
**      *  *        !  cpye_._crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***     *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
 *****************  !
   *************    !  Les Hartree-Focks (Apologies to Montreal Canadien Fans)


From owner-chemistry@ccl.net Fri Nov  4 21:23:00 2011
From: "Pieter Stouten Pieter.Stouten{:}glpg.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Software to predict thermodynamic solubility at a given pH
Message-Id: <-45829-111104141638-31966-DhvkCYMZPYuc+pChcLNVDw++server.ccl.net>
X-Original-From: "Pieter Stouten" <Pieter.Stouten~!~glpg.com>
Content-class: urn:content-classes:message
Content-Type: multipart/alternative;
	boundary="----_=_NextPart_001_01CC9B1D.DFE44C87"
Date: Fri, 4 Nov 2011 19:16:29 +0100
MIME-Version: 1.0


Sent to CCL by: "Pieter Stouten" [Pieter.Stouten!^!glpg.com]
This is a multi-part message in MIME format.

------_=_NextPart_001_01CC9B1D.DFE44C87
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

Hello colleagues,

=20

I know ACDlabs has software to predict thermodynamic solubility at a
given pH (NOT intrinsic solubility). Maybe ChemDBSoft and SPARC have
that, too? I am trying to find study reports (preferably independent,
peer-reviewed publications) on the quality of the ACDlabs' model and
ideally a comparison with other tools.=20

=20

On our limited in-house dataset, ACDlabs works very well (pH3) and
fairly decently (pH7.4), but I would like to know how it performs on a
larger dataset.=20

=20

Thanks,=20

=20

Pieter

=20

Pieter Stouten, PhD

Sr. Research Fellow Hit Finding

Galapagos NV

Generaal De Wittelaan L11 A3

2800 Mechelen, Belgium

Cell: +32-473-868 758

=20


--=0AThis e-mail and its attachment(s) (if any) may contain confidential and/or proprietary information and is intended for its addressee(s) only. Any unauthorized use of the information contained herein (including, but not limited to, alteration, reproduction, communication, distribution or any other form of dissemination) is strictly prohibited. If you are not the intended addressee, please notify the originator promptly and delete this e-mail and its attachment(s) (if any) subsequently. =0A=0ANeither Galapagos nor any of its affiliates shall be liable for direct, special, indirect or consequential damages arising from alteration of the contents of this message (by a third party) or as a result of a virus being passed on.=0A=0A

------_=_NextPart_001_01CC9B1D.DFE44C87
Content-Type: text/html;
	charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

<html xmlns:v=3D"urn:schemas-microsoft-com:vml" =
xmlns:o=3D"urn:schemas-microsoft-com:office:office" =
xmlns:w=3D"urn:schemas-microsoft-com:office:word" =
xmlns:x=3D"urn:schemas-microsoft-com:office:excel" =
xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" =
xmlns=3D"http://www.w3.org/TR/REC-html40"><head><META =
HTTP-EQUIV=3D"Content-Type" CONTENT=3D"text/html; =
charset=3Dus-ascii"><meta name=3DGenerator content=3D"Microsoft Word 14 =
(filtered medium)"><style><!--
/* Font Definitions */
-,-font-face
	{font-family:Tahoma;
	panose-1:2 11 6 4 3 5 4 4 2 4;}
-,-font-face
	{font-family:Verdana;
	panose-1:2 11 6 4 3 5 4 4 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
	{margin:0cm;
	margin-bottom:.0001pt;
	font-size:11.0pt;
	font-family:"Calibri","sans-serif";}
h3
	{mso-style-priority:9;
	mso-style-link:"Heading 3 Char";
	mso-margin-top-alt:auto;
	margin-right:0cm;
	mso-margin-bottom-alt:auto;
	margin-left:0cm;
	font-size:13.5pt;
	font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
	{mso-style-priority:99;
	color:blue;
	text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
	{mso-style-priority:99;
	color:purple;
	text-decoration:underline;}
p.MsoPlainText, li.MsoPlainText, div.MsoPlainText
	{mso-style-priority:99;
	mso-style-link:"Plain Text Char";
	margin:0cm;
	margin-bottom:.0001pt;
	font-size:10.0pt;
	font-family:"Tahoma","sans-serif";}
span.EmailStyle17
	{mso-style-type:personal;
	font-family:"Tahoma","sans-serif";
	color:windowtext;
	font-weight:normal;
	font-style:normal;
	text-decoration:none none;}
span.Heading3Char
	{mso-style-name:"Heading 3 Char";
	mso-style-priority:9;
	mso-style-link:"Heading 3";
	font-family:"Times New Roman","serif";
	font-weight:bold;}
p.summary, li.summary, div.summary
	{mso-style-name:summary;
	mso-margin-top-alt:auto;
	margin-right:0cm;
	mso-margin-bottom-alt:auto;
	margin-left:0cm;
	font-size:12.0pt;
	font-family:"Times New Roman","serif";}
span.PlainTextChar
	{mso-style-name:"Plain Text Char";
	mso-style-priority:99;
	mso-style-link:"Plain Text";
	font-family:"Tahoma","sans-serif";}
.MsoChpDefault
	{mso-style-type:export-only;
	font-family:"Calibri","sans-serif";}
-,-page WordSection1
	{size:612.0pt 792.0pt;
	margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
	{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext=3D"edit" spidmax=3D"1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext=3D"edit">
<o:idmap v:ext=3D"edit" data=3D"1" />
</o:shapelayout></xml><![endif]--></head><body lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Hello =
colleagues,<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>I know ACDlabs has software =
to predict thermodynamic solubility at a given pH (<b>NOT</b> intrinsic =
solubility). Maybe ChemDBSoft and SPARC have that, too? I am trying to =
find study reports (preferably independent, peer-reviewed publications) =
on the quality of the ACDlabs' model and ideally a comparison with other =
tools. <o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>On our limited in-house =
dataset, ACDlabs works very well (pH3) and fairly decently (pH7.4), but =
I would like to know how it performs on a larger dataset. =
<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Thanks, =
<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Pieter<o:p></o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
<p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Pieter Stouten, =
PhD<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Sr. Research Fellow Hit =
Finding<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Galapagos =
NV<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Generaal De Wittelaan L11 =
A3<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>2800 Mechelen, =
Belgium<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'>Cell: +32-473-868 =
758<o:p></o:p></span></p><p class=3DMsoPlainText><span =
style=3D'font-family:"Verdana","sans-serif"'><o:p>&nbsp;</o:p></span></p>=
</div>
<br>=
<HR><BR>This e-mail and its attachment(s) (if any) may contain confidential and/or proprietary information and is intended for its addressee(s) only. Any unauthorized use of the information contained herein (including, but not limited to, alteration, reproduction, communication, distribution or any other form of dissemination) is strictly prohibited. If you are not the intended addressee, please notify the originator promptly and delete this e-mail and its attachment(s) (if any) subsequently. =0A=0ANeither Galapagos nor any of its affiliates shall be liable for direct, special, indirect or consequential damages arising from alteration of the contents of this message (by a third party) or as a result of a virus being passed on.=0A=0A
<br>=
</body></html>
------_=_NextPart_001_01CC9B1D.DFE44C87--