From owner-chemistry@ccl.net Fri Nov 16 04:09:00 2007
From: "shivhare sugam shivhare77^gmail.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL: FORTRAN
Message-Id: <-35612-071116034115-14660-9rDjRORZGea7S+n2+5oVKg^-^server.ccl.net>
X-Original-From: "shivhare sugam" <shivhare77_+_gmail.com>
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Sent to CCL by: "shivhare sugam" [shivhare77%gmail.com]
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LOOKING FORTRAN SOFTWARE

-- 
S.shivhare
Lecturer,SVITS,
Indore(M.P.)

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LOOKING FORTRAN SOFTWARE<br clear="all"><br>-- <br>S.shivhare<br>Lecturer,SVITS,<br>Indore(M.P.) 

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From owner-chemistry@ccl.net Fri Nov 16 08:47:01 2007
From: "mohamed aish mhmdaish ~~ yahoo.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Sharing Ideas
Message-Id: <-35613-071116053643-10442-il5EBQOqVw1sT4HuppQ+RQ,+,server.ccl.net>
X-Original-From: mohamed aish <mhmdaish-x-yahoo.com>
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Sent to CCL by: mohamed aish [mhmdaish%%yahoo.com]
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Hi Sharing Ideas;
  I would be appreciable if you send me the article "Sharing Ideas" as a word file or pdf. It is very useful for me. Would you please write another article about MPn, CI and TDDFT methods and their applications with examples?
   
  All the Best for you
  Mhmd Aish

       
---------------------------------
Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See how.
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<DIV>Hi Sharing Ideas;</DIV>  <DIV>I would be appreciable if you send me the article "Sharing Ideas" as a word file or pdf. It is very useful for me. Would you please write another article about MPn, CI and TDDFT methods and their applications with examples?</DIV>  <DIV>&nbsp;</DIV>  <DIV>All the Best for you</DIV>  <DIV>Mhmd Aish</DIV><p>&#32;
      <hr size=1>Be a better pen pal. 
Text or chat with friends inside Yahoo! Mail. <a href="http://us.rd.yahoo.com/evt=51732/*http://overview.mail.yahoo.com/">See how.</a>
--0-1410123872-1195209366=:53900--


From owner-chemistry@ccl.net Fri Nov 16 09:22:00 2007
From: "Shrin Pal spalindia- -gmail.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL:G: Transition State
Message-Id: <-35614-071116055547-12274-4i9kNZg+2Hy8VRKRNe22nQ#%#server.ccl.net>
X-Original-From: "Shrin Pal" <spalindia[A]gmail.com>
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Sent to CCL by: "Shrin Pal" [spalindia_+_gmail.com]
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Dear Colleagues,

Is it possible to follow a particular bond breaking (TS search corresponding
to that bond) in Gaussian 03?
In other words, can I specify the bond which I want to break in the TS?

Thanking you all,

S.P

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Dear Colleagues,<br><br>Is it possible to follow a particular bond breaking (TS search corresponding to that bond) in Gaussian 03?<br>In other words, can I specify the bond which I want to break in the TS?<br><br>Thanking you all,
<br><br>S.P<br><br>

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From owner-chemistry@ccl.net Fri Nov 16 10:19:01 2007
From: "Utpal Sarkar utpalchemiitkgp===gmail.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Transition State
Message-Id: <-35615-071116094451-4424-rWgoNQU1w/huIal4dakZQQ]![server.ccl.net>
X-Original-From: "Utpal Sarkar" <utpalchemiitkgp~!~gmail.com>
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Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp|a|gmail.com]
yes its possible

On Nov 16, 2007 11:27 AM, Shrin Pal spalindia- -gmail.com
<owner-chemistry(0)ccl.net> wrote:
> Dear Colleagues,
>
> Is it possible to follow a particular bond breaking (TS search corresponding
> to that bond) in Gaussian 03?
> In other words, can I specify the bond which I want to break in the TS?
>
> Thanking you all,
>
> S.P
>
>


From owner-chemistry@ccl.net Fri Nov 16 11:17:00 2007
From: "Herbert Fruchtl herbert.fruchtl ~ st-andrews.ac.uk" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL:G: Transition State
Message-Id: <-35616-071116110700-19597-KPuDWQ04RD8QeQ3DB1Bb4Q,,server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl*o*st-andrews.ac.uk>
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl|*|st-andrews.ac.uk]
Have a look at the OPT keyword:

http://www.gaussian.com/g_ur/k_opt.htm

You can try QST2 (I have never done this, but it's made for this 
purpose), or just do a relaxed PES scan stretching the bond with 
ModRedundant and then start a TS optimisation from the point with the 
highest energy.

HTH,

   Herbert

Shrin Pal spalindia- -gmail.com wrote:
> Dear Colleagues,
> 
> Is it possible to follow a particular bond breaking (TS search 
> corresponding to that bond) in Gaussian 03?
> In other words, can I specify the bond which I want to break in the TS?
> 
> Thanking you all,
> 
> S.P
> 

-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews


From owner-chemistry@ccl.net Fri Nov 16 11:51:01 2007
From: "Karen.Green * sanofi-aventis.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: try GNU FORTRAN77 RE: FORTRAN
Message-Id: <-35617-071116113234-29445-LIzQZ9gGjW5S0COJ3mSQJQ*|*server.ccl.net>
X-Original-From: <Karen.Green%sanofi-aventis.com>
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Sent to CCL by: [Karen.Green[a]sanofi-aventis.com]
This is a multi-part message in MIME format.

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For a free FORTRAN77 compiler, try the GNU version:
Please see:  http://www.gnu.org/software/fortran/fortran.html
<http://www.gnu.org/software/fortran/fortran.html>=20
http://gcc.gnu.org/
http://gcc.gnu.org/fortran/
=20
=20
  _____ =20

> From: owner-chemistry[-]ccl.net [mailto:owner-chemistry[-]ccl.net]=20
Sent: Thursday, November 15, 2007 9:42 PM
To: Green, Karen M. PH/US
Subject: CCL: FORTRAN


LOOKING FORTRAN SOFTWARE

--=20
S.shivhare
Lecturer,SVITS,
Indore(M.P.)=20

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charset=3Dus-ascii">
<META content=3D"MSHTML 6.00.2900.2912" name=3DGENERATOR></HEAD>
<BODY>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D203105615-16112007><FONT =
face=3DArial=20
size=3D2>For a free FORTRAN77 compiler, try the GNU =
version:</FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D203105615-16112007><FONT =
face=3DArial=20
size=3D2>Please see:&nbsp; <A=20
href=3D"http://www.gnu.org/software/fortran/fortran.html"><FONT=20
color=3D#000000>http://www.gnu.org/software/fortran/fortran.html</FONT></=
A></FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D203105615-16112007><FONT =
face=3DArial=20
color=3D#000000 size=3D2><A=20
href=3D"http://gcc.gnu.org/">http://gcc.gnu.org/</A></FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D203105615-16112007><FONT =
face=3DArial=20
color=3D#000000 size=3D2><A=20
href=3D"http://gcc.gnu.org/fortran/">http://gcc.gnu.org/fortran/</A></FON=
T></SPAN></DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
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<HR tabIndex=3D-1>
<FONT face=3DTahoma size=3D2><B>From:</B> owner-chemistry[-]ccl.net=20
[mailto:owner-chemistry[-]ccl.net] <BR><B>Sent:</B> Thursday, November 15, =
2007=20
9:42 PM<BR><B>To:</B> Green, Karen M. PH/US<BR><B>Subject:</B> CCL:=20
FORTRAN<BR></FONT><BR></DIV>
<DIV></DIV>LOOKING FORTRAN SOFTWARE<BR clear=3Dall><BR>--=20
<BR>S.shivhare<BR>Lecturer,SVITS,<BR>Indore(M.P.) </BODY></HTML>

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From owner-chemistry@ccl.net Fri Nov 16 13:21:00 2007
From: "Lorena Romero lorena.webmaster!^!gmail.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Transition State
Message-Id: <-35618-071116112518-25989-uwJjxEtvE2mKvXIJ7Xrolw]![server.ccl.net>
X-Original-From: "Lorena Romero" <lorena.webmaster(-)gmail.com>
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Sent to CCL by: "Lorena Romero" [lorena.webmaster],[gmail.com]
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I think you could do a potential surface scan through that particular bond,
and later you should use the higher energy structure as a guess in a qst3
calculation.

On 16/11/2007, Shrin Pal spalindia- -gmail.com <owner-chemistry..ccl.net>
wrote:
>
> Dear Colleagues,
>
> Is it possible to follow a particular bond breaking (TS search
> corresponding to that bond) in Gaussian 03?
> In other words, can I specify the bond which I want to break in the TS?
>
> Thanking you all,
>
> S.P
>
>


--=20
"You are a big chemical reaction.  Everything you say, all that you do, all
that you see, decide or remember, think or feel is nothing but the
manifestation of the chemical reaction that is you."

"Eres una gran reacci=F3n qu=EDmica.  Todo lo que dices, todo lo que haces,=
 todo
lo que ves, decides o recuerdas, piensas o sientes no es m=E1s que la
manifestaci=F3n de la reacci=F3n qu=EDmica que eres t=FA."

"No desprecies a nadie, un =E1tomo hace sombra". Pit=E1goras

"Friendship is a single soul dwelling in two bodies."  - Aristotle.

"La verdadera amistad busca tres cosas: la virtud por honesta; el di=E1logo=
,
como deleite; la utilidad, como necesidad." - Plutarco.

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I think you could do a potential surface scan through that particular bond,=
 and later you should use the higher energy structure as a guess in a qst3 =
calculation. <br><br>
<div><span class=3D"gmail_quote">On 16/11/2007, <b class=3D"gmail_sendernam=
e">Shrin Pal spalindia- -<a href=3D"http://gmail.com">gmail.com</a></b> &lt=
;<a href=3D"mailto:owner-chemistry..ccl.net">owner-chemistry..ccl.net</a>&gt;=
 wrote:
</span>
<blockquote class=3D"gmail_quote" style=3D"PADDING-LEFT: 1ex; MARGIN: 0px 0=
px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Colleagues,<br><br>Is it po=
ssible to follow a particular bond breaking (TS search corresponding to tha=
t bond) in Gaussian 03?
<br>In other words, can I specify the bond which I want to break in the TS?=
<br><br>Thanking you all, <br><span class=3D"sg"><br>S.P<br><br></span></bl=
ockquote></div><br><br clear=3D"all"><br>-- <br>&quot;You are a big chemica=
l reaction.&nbsp;&nbsp;Everything you say, all that you do, all that you se=
e, decide or remember, think or feel is nothing but the manifestation of th=
e chemical reaction that is you.&quot;=20
<br><br>&quot;Eres una gran reacci=F3n qu=EDmica.&nbsp;&nbsp;Todo lo que di=
ces, todo lo que haces, todo lo que ves, decides o recuerdas, piensas o sie=
ntes no es m=E1s que la manifestaci=F3n de la reacci=F3n qu=EDmica que eres=
 t=FA.&quot; <br><br>
&quot;No desprecies a nadie, un =E1tomo hace sombra&quot;. Pit=E1goras<br><=
br>&quot;Friendship is a single soul dwelling in two bodies.&quot;&nbsp;&nb=
sp;- Aristotle.<br><br>&quot;La verdadera amistad busca tres cosas: la virt=
ud por honesta; el di=E1logo, como deleite; la utilidad, como necesidad.&qu=
ot; - Plutarco.=20

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From owner-chemistry@ccl.net Fri Nov 16 14:50:00 2007
From: "Karin Wichmann wichmann_-_cosmologic.de" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL: COSMOtherm / COSMO-RS training
Message-Id: <-35619-071116065638-18166-GepvH3PhACea5ij6Q6H3mQ[]server.ccl.net>
X-Original-From: Karin Wichmann <wichmann : cosmologic.de>
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Date: Thu, 15 Nov 2007 22:59:47 +0100
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Sent to CCL by: Karin Wichmann [wichmann[*]cosmologic.de]

COSMOlogic has a small number of seats available for a free COSMOtherm 
training on Nov 29. The training is a one-day course covering COSMO-RS 
theory for fluid thermodynamics and its applications in the areas of 
chemical engineering and life science. The course will take place at our 
location in Leverkusen (Germany).

For further information please contact us at cosmotherm (AT) cosmologic.de

-- 
 ------------------------
 Dr. Karin Wichmann
 COSMOlogic GmbH & Co. KG
 Burscheider Str. 515
 D-51381 Leverkusen
 Germany
 Phone   +49-2171-73168-3
 Fax     +49-2171-73168-9
 ------------------------


From owner-chemistry@ccl.net Fri Nov 16 16:00:01 2007
From: "Ling, Sanliang sl160%a%hw.ac.uk" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: Transition State
Message-Id: <-35620-071116140441-1928-bEMRMVi0SUDaVAfW5ryP2g+/-server.ccl.net>
X-Original-From: "Ling, Sanliang" <sl160~!~hw.ac.uk>
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Sent to CCL by: "Ling, Sanliang" [sl160-x-hw.ac.uk]
This is a multi-part message in MIME format.

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Yes, maybe you can try with the eigenfollow algorithm (Opt=3DEF) in
Gaussian 03 (the default method in Gaussian 03 is Berny algorithm). You
need to check which vibrational mode you want to follow (in your case,
it should be the stretching vibrational mode of the bond you want to
break) and then specify that mode in your input file by placing a 10
after the Nth variable definition line, as in the following input file:


=20

# Opt=3D(EF,TS)

=20

 HCN  HNC transition state search

 This job deliberately follows the wrong (second) mode!

=20

 0,1

 N

 C,1,CN

 H,1,CH,2,HCN

=20

 CN 1.3

 CH 1.20 10 Requests the second mode.

 HCN 60.0

=20

For more information, you can refer to the following link:

http://www.chm.tu-dresden.de/edv/gaussian94/mirror/00000460.htm

=20

Sanliang

=20

________________________________

> From: owner-chemistry,,ccl.net [mailto:owner-chemistry,,ccl.net]=20
Sent: Friday, November 16, 2007 10:27 AM
To: Ling, Sanliang
Subject: CCL:G: Transition State

=20

Dear Colleagues,

Is it possible to follow a particular bond breaking (TS search
corresponding to that bond) in Gaussian 03?
In other words, can I specify the bond which I want to break in the TS?

Thanking you all,=20

S.P


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<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>Yes, maybe you =
can try
with the eigenfollow algorithm (Opt=3DEF) in Gaussian 03 (the default =
method in Gaussian
03 is Berny algorithm). You need to check which vibrational mode you =
want to
follow (in your case, it should be the stretching vibrational mode of =
the bond
you want to break) and then specify that mode in your input file by =
placing a
10 after the Nth variable definition line, as in the following input =
file: &nbsp;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'># =
Opt=3D(EF,TS)<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;HCN&nbsp; =
HNC
transition state search<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;This job
deliberately follows the wrong (second) =
mode!<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;0,1<o:p></o=
:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;N<o:p></o:p=
></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;C,1,CN<o:p>=
</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;H,1,CH,2,HC=
N<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;CN =
1.3<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;CH 1.20 10 =
<i><span
style=3D'font-style:italic'>Requests the second =
mode.<o:p></o:p></span></i></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>&nbsp;HCN =
60.0<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>For more =
information, you
can refer to the following link:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><a
href=3D"http://www.chm.tu-dresden.de/edv/gaussian94/mirror/00000460.htm">=
http://www.chm.tu-dresden.de/edv/gaussian94/mirror/00000460.htm</a><o:p><=
/o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'>Sanliang<o:p></o:=
p></span></font></p>

<p class=3DMsoNormal><font size=3D2 color=3Dblue face=3DArial><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-family:Arial;color:blue'><o:p>&nbsp;</o:p>=
</span></font></p>

<div>

<div class=3DMsoNormal align=3Dcenter style=3D'text-align:center'><font =
size=3D3
face=3D&#23435;&#20307;><span lang=3DEN-US style=3D'font-size:12.0pt'>

<hr size=3D2 width=3D"100%" align=3Dcenter tabindex=3D-1>

</span></font></div>

<p class=3DMsoNormal><b><font size=3D2 face=3DTahoma><span lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Tahoma;font-weight:bold'>From:</spa=
n></font></b><font
size=3D2 face=3DTahoma><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Tahoma'>
owner-chemistry,,ccl.net [mailto:owner-chemistry,,ccl.net] <br>
<b><span style=3D'font-weight:bold'>Sent:</span></b> Friday, November =
16, 2007
10:27 AM<br>
<b><span style=3D'font-weight:bold'>To:</span></b> Ling, Sanliang<br>
<b><span style=3D'font-weight:bold'>Subject:</span></b> CCL:G: =
<st1:place w:st=3D"on"><st1:PlaceName
 w:st=3D"on">Transition</st1:PlaceName> <st1:PlaceType =
w:st=3D"on">State</st1:PlaceType></st1:place></span></font><span
lang=3DEN-US><o:p></o:p></span></p>

</div>

<p class=3DMsoNormal><font size=3D3 face=3D&#23435;&#20307;><span =
lang=3DEN-US
style=3D'font-size:12.0pt'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal style=3D'margin-bottom:12.0pt'><font size=3D3 =
face=3D&#23435;&#20307;><span
lang=3DEN-US style=3D'font-size:12.0pt'>Dear Colleagues,<br>
<br>
Is it possible to follow a particular bond breaking (TS search =
corresponding to
that bond) in Gaussian 03?<br>
In other words, can I specify the bond which I want to break in the =
TS?<br>
<br>
Thanking you all, <br>
<br>
S.P<o:p></o:p></span></font></p>

</div>

</body>

</html>

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From owner-chemistry@ccl.net Fri Nov 16 21:08:01 2007
From: "Sue L chsue2004*yahoo.com" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: CIS Optimization for the First Singlet Excited State
Message-Id: <-35621-071116210459-31907-ToDF8qd/JJIzbJl17rGD5w a server.ccl.net>
X-Original-From: "Sue  L" <chsue2004]_[yahoo.com>
Date: Fri, 16 Nov 2007 21:04:56 -0500


Sent to CCL by: "Sue  L" [chsue2004 ~~ yahoo.com]
Hi all,

I have performed a CIS optimization for the first singlet excited state with the keywords #n cis(root=1,direct) gen opt 

However, the optimization cannot be converged. I found that in the middle of the optimization, the first- and second- excited state swapped, as indicated in the section of Excitation energies and oscillator strength (as below). 

---------
Excited State   1:   Singlet-A      3.7320 eV  332.22 nm  f=0.1634
      93 -> 94         0.67286
 This state for optimization and/or second-order correction.
 Copying the excited state density for this state as the 1-particle RhoCI density.

 Excited State   2:   Singlet-A      5.5654 eV  222.78 nm  f=0.2648
      91 -> 94        -0.12140
      91 -> 96        -0.14274
      92 -> 94         0.46889
      92 -> 95        -0.14756
      93 -> 95        -0.35249
---------

---------
 Excited State   1:   Singlet-A      5.5227 eV  224.50 nm  f=0.2035
      91 -> 94        -0.11890
      91 -> 95        -0.11553
      91 -> 96        -0.13341
      92 -> 94         0.46589
      92 -> 95        -0.17450
      93 -> 95        -0.35340
 This state for optimization and/or second-order correction.
 Copying the excited state density for this state as the 1-particle RhoCI density.

 Excited State   2:   Singlet-A      4.0937 eV  302.86 nm  f=0.1943
      92 -> 95        -0.11059
      93 -> 94         0.66385
--------

Could anyone know what the problem is?

Thank you very much. 

Sue