From owner-chemistry@ccl.net Fri Nov  7 02:10:01 2008
From: "Gianluca Santarossa gianluca.santarossa-$-chem.ethz.ch" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
Message-Id: <-38050-081106082605-4359-rFu2R4IyGHa40ZIPBNn9dw-#-server.ccl.net>
X-Original-From: "Gianluca  Santarossa" <gianluca.santarossa**chem.ethz.ch>
Date: Thu, 6 Nov 2008 08:26:00 -0500


Sent to CCL by: "Gianluca  Santarossa" [gianluca.santarossa^chem.ethz.ch]

Dear CCL subscribers,
I am trying to run a relaxed scan simulation of a molecule at PM3 level using Gaussian03.
In order to make the geometry converge during the optimization I need to use the GDIIS algorithm.
When the GDIIS option is activated, the program is only performing the first geometry optimization, 
and then it exits instead of moving the dihedral.

This is the relevant part of the input:
$RunGauss
#P PM3 Opt(Z-matrix,tight,GDIIS) gfinput gfprint IOP(6/7=3) pop=full
Theta scan of KDO disaccharide
! 
[cut] ... here comes the z-matrix ...
dih9         0.000 S 35 10.0
[cut] ... here are more z-matrix parameters ...


When only the parameter Opt=Z-matrix is used, the scan is performed correctly.
The 'Initial Parameters'  section of the output shows that the 'Scan' is on:
[cut]
 !      cco9       109.737    estimate D2E/DX2                          !
 !      dih9         0.0      Scan                                      !
 !      cc10         1.5379   estimate D2E/DX2                          !
[cut]

However, adding the GDIIS options to the input - Opt(Z-matrix,GDIIS) - results in a geometry 
optimization that stops without the scan.
Apparently, the program redefines the Z-matrix, as it is shown in the output, and could not scan 
anything:
[cut]
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 ---------------------------------------------------------------------
 ! R1    R(1,2)                  1.4317         estimate D2E/DX2                !
 ! R2    R(1,6)                  1.4288         estimate D2E/DX2                !
[cut]

May you please suggest me how to run a relaxed scan using the GDIIS optimizer?

Regards,
Gianluca


From owner-chemistry@ccl.net Fri Nov  7 02:44:00 2008
From: "Kshatresh Dutta Dubey kshatresh/./gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: Water Droplet Simulation
Message-Id: <-38051-081107023559-26684-gl69Iuwl/7JvsYOAvDJ0tg],[server.ccl.net>
X-Original-From: "Kshatresh Dutta Dubey" <kshatresh[a]gmail.com>
Content-Type: multipart/alternative; 
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Date: Fri, 7 Nov 2008 00:35:47 -0700
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Sent to CCL by: "Kshatresh Dutta Dubey" [kshatresh,+,gmail.com]
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Dear all,

I want to do water droplet simulation, in which i want to simulate my system
for only desired sctive site. Can anyone tell me any simulation package by
which i can do my work?

Thanks in advance.

Kshatresh Dutta dubey

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<p>Dear all,<br></p><p>I want to do water droplet simulation, in which i want to simulate my system for only desired sctive site. Can anyone tell me any simulation package by which i can do my work?</p><p>Thanks in advance.</p>
<p>Kshatresh Dutta dubey</p>

------=_Part_36378_20298765.1226043347307--


From owner-chemistry@ccl.net Fri Nov  7 03:35:00 2008
From: "Jose Pedro Ceron jpceron ~~ um.es" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
Message-Id: <-38052-081107033323-32571-BH1M2PzKg8z5Tl9WH8yVeQ * server.ccl.net>
X-Original-From: "Jose Pedro Ceron" <jpceron(-)um.es>
Date: Fri, 7 Nov 2008 03:33:20 -0500


Sent to CCL by: "Jose Pedro Ceron" [jpceron:um.es]
Dear Gianluca,

You only have to include in calculation route the Modredundant keyword instead of Z-matrix. In the case of dihedral dih9=N1-N2-N3-N4 your input should be:

#P PM3  opt=(tight,gdiis,modredundant) gfinput gfprint IOP(6/7=3) pop=full

Then Z-matrix and geometrical parameters.
(Blank line)
* N2 N3 * R                  
N1 N2 N3 N4 0.000 S 35 10.0

You have more information in G03 Manual, Opt keyword, Relaxed Potential Energy.
And that's all. I hope this helps you.

Jose P. Ceron


From owner-chemistry@ccl.net Fri Nov  7 06:26:01 2008
From: "gnli gnli##dicp.ac.cn" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
Message-Id: <-38053-081107062239-12163-NxE9/1CiiHfAmF1QnVwwhA*_*server.ccl.net>
X-Original-From: "gnli" <gnli*o*dicp.ac.cn>
Date: Fri, 7 Nov 2008 19:22:31 +0800


Sent to CCL by: "gnli" [gnli,+,dicp.ac.cn]
Why it need to add the line "* N2 N3 * R"?
Isn't the purpose scan the N1 N2 N3 N4 ?
Thank you for a explanation!

best wishes
Guanna Li
gnli*|*dicp.ac.cn






-----Original Message-----
> From: owner-chemistry*|*ccl.net [mailto:owner-chemistry*|*ccl.net]
Sent: Friday, November 07, 2008 4:33 PM
To: Li, Guanna 
Subject: CCL:G: Relaxed scan using GDIIS with Gaussian


Sent to CCL by: "Jose Pedro Ceron" [jpceron:um.es]
Dear Gianluca,

You only have to include in calculation route the Modredundant keyword
instead of Z-matrix. In the case of dihedral dih9=N1-N2-N3-N4 your input
should be:

#P PM3  opt=(tight,gdiis,modredundant) gfinput gfprint IOP(6/7=3) pop=full

Then Z-matrix and geometrical parameters.
(Blank line)
* N2 N3 * R
N1 N2 N3 N4 0.000 S 35 10.0

You have more information in G03 Manual, Opt keyword, Relaxed Potential
Energy.
And that's all. I hope this helps you.

Jose P. Ceronhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--
No virus found in this incoming message.
Checked by AVG.
Version: 7.5.549 / Virus Database: 270.9.0/1772 - Release Date: 2008-11-6
20:23


From owner-chemistry@ccl.net Fri Nov  7 07:01:01 2008
From: "gnli gnli-$-dicp.ac.cn" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: how to define the D2O solvent field?
Message-Id: <-38054-081107062539-12399-SJ35gl5Imeg2A5y1+np5eA*|*server.ccl.net>
X-Original-From: "gnli" <gnli|*|dicp.ac.cn>
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Date: Fri, 7 Nov 2008 19:25:42 +0800
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Sent to CCL by: "gnli" [gnli,dicp.ac.cn]
This is a multi-part message in MIME format.

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Dear CCLer, 

I wonder how to define the D2O PCM or other solvent field in Gaussian input
session。

I find a literature that had reported Gaussian can do D2O Onsager SCRF
calculation for raman optical activity. (J. Phys. Chem. Volume 99 1995 pages
835-843) I have the version D.01

Could you please give me a favor how to do this? I really need help about
it. A simple example is ok.

Thank you in advance!

 

 

best wishes
Guanna Li
 <mailto:gnli-*-dicp.ac.cn> gnli-*-dicp.ac.cn





 


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<p class=3DMsoNormal style=3D'layout-grid-mode:char'><b><font size=3D2
face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-weight:
bold'>Dear CCLer, <o:p></o:p></span></font></b></p>

<p class=3DMsoNormal style=3D'layout-grid-mode:char'><b><font size=3D2
face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-weight:
bold'>I wonder how to define the D2O PCM or other solvent field in =
Gaussian
input session</span></font></b><b><font face=3D&#23435;&#20307;><span
style=3D'font-family:SimSun;font-weight:bold'>=1B$B!#=1B(J</span></font><=
/b><b><span
lang=3DEN-US style=3D'font-weight:bold'><o:p></o:p></span></b></p>

<p class=3DMsoNormal style=3D'layout-grid-mode:char'><b><font size=3D2
face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-weight:
bold'>I find a literature that had reported Gaussian can do D2O Onsager =
SCRF
calculation for raman optical activity. (J. Phys. Chem. Volume 99 1995 =
pages
835-843) I have the version D.01<o:p></o:p></span></font></b></p>

<p class=3DMsoNormal style=3D'layout-grid-mode:char'><b><font size=3D2
face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-weight:
bold'>Could you please give me a favor how to do this? I really need =
help about
it. A simple example is ok.<o:p></o:p></span></font></b></p>

<p class=3DMsoNormal style=3D'layout-grid-mode:char'><b><font size=3D2
face=3D"Times New Roman"><span lang=3DEN-US =
style=3D'font-size:10.5pt;font-weight:
bold'>Thank you in advance!<o:p></o:p></span></font></b></p>

<p class=3DMsoNormal><b><font size=3D2 face=3D"Times New Roman"><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-weight:bold'><o:p>&nbsp;</o:p></span></fon=
t></b></p>

<p class=3DMsoNormal><b><font size=3D2 face=3D"Times New Roman"><span =
lang=3DEN-US
style=3D'font-size:10.5pt;font-weight:bold'><o:p>&nbsp;</o:p></span></fon=
t></b></p>

<p><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:
Arial'>best wishes<br>
Guanna Li<br>
</span></font><span lang=3DEN-US><a =
href=3D"mailto:gnli-*-dicp.ac.cn"><font size=3D2
face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'>gnli-*-dicp.ac.cn</span></font=
></a><o:p></o:p></span></p>

<p style=3D'margin-bottom:12.0pt'><font size=3D2 =
face=3D&#23435;&#20307;><span
lang=3DEN-US style=3D'font-size:10.0pt'><br>
<br>
</span></font><font size=3D2><span lang=3DEN-US =
style=3D'font-size:10.0pt'><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3D"Times New Roman"><span =
lang=3DEN-US><o:p>&nbsp;</o:p></span></font></p>

</div>

</body>

</html>

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From owner-chemistry@ccl.net Fri Nov  7 07:39:00 2008
From: "Gianluca Santarossa gianluca.santarossa[*]chem.ethz.ch" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: Relaxed scan using GDIIS with Gaussian
Message-Id: <-38055-081107061057-11439-DZuXyjDIq5ZRCSkF9O66hA[a]server.ccl.net>
X-Original-From: "Gianluca  Santarossa" <gianluca.santarossa(!)chem.ethz.ch>
Date: Fri, 7 Nov 2008 06:10:52 -0500


Sent to CCL by: "Gianluca  Santarossa" [gianluca.santarossa{=}chem.ethz.ch]
Dear Jose,
thanks for your help.

> You only have to include in calculation route the Modredundant keyword instead of Z-matrix. In 
the case of dihedral dih9=N1-N2-N3-N4 your input should be:

> #P PM3  opt=(tight,gdiis,modredundant) gfinput gfprint IOP(6/7=3) pop=full

> Then Z-matrix and geometrical parameters.
> (Blank line)
> * N2 N3 * R                  
> N1 N2 N3 N4 0.000 S 35 10.0
Nice trick. It perfectly worked.

> You have more information in G03 Manual, Opt keyword, Relaxed Potential Energy.
You're right, I should have read the manual more carefully, although it is my opinion that the lines 
you're referring to should be added to the examples at the end of the page.
It was confusing for me that the scan just worked with the Z-matrix keyword and without the GDIIS, 
while it did not when the GDIIS was turned on.

Anyway, sorry for the RTFM question, and thanks again.
Gianluca


From owner-chemistry@ccl.net Fri Nov  7 08:11:00 2008
From: "Aimee Tomlinson altomlinson---ngcsu.edu" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03W benchmarks
Message-Id: <-38056-081107073737-25798-vLQuCHF8xaZaTJwRdw4zCQ[]server.ccl.net>
X-Original-From: "Aimee  Tomlinson" <altomlinson ~~ ngcsu.edu>
Date: Fri, 7 Nov 2008 07:37:32 -0500


Sent to CCL by: "Aimee  Tomlinson" [altomlinson*o*ngcsu.edu]
I am looking for a comparison between the single versus multiprocessor version of Gaussian 03W.  If there is info out there for these two versions on different machines that would also be very helpful.  I need this data in order to put together a convincing plea for more hardware and software.


From owner-chemistry@ccl.net Fri Nov  7 08:53:01 2008
From: "Tomoyuki Noda tomonoda[]rice.ocn.ne.jp" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: Where is the Web page of Schrodinger, Inc. ?
Message-Id: <-38057-081107075720-8182-zAlRR4w4twQCrbh6X+RJVA]-[server.ccl.net>
X-Original-From: "Tomoyuki  Noda" <tomonoda(~)rice.ocn.ne.jp>
Date: Fri, 7 Nov 2008 07:57:15 -0500


Sent to CCL by: "Tomoyuki  Noda" [tomonoda|a|rice.ocn.ne.jp]
The Web page of the Schrodinger, Inc.
http://www.schrodinger.com
 does't seem to be able to be accessed.
Where is the Web page of Schrodinger, Inc. ?


From owner-chemistry@ccl.net Fri Nov  7 09:52:01 2008
From: "Nicola Zonta zontan(!)cf.ac.uk" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: Zodiac release
Message-Id: <-38058-081107081637-21158-F5J5nz2XhaVy5a71LFwYFQ ~ server.ccl.net>
X-Original-From: "Nicola  Zonta" <zontan#%#cf.ac.uk>
Date: Fri, 7 Nov 2008 08:16:33 -0500


Sent to CCL by: "Nicola  Zonta" [zontan!A!cf.ac.uk]
Dear fellow CCLers,

I'd like to announce the release of the new version of Zodiac. (www.zeden.org).
Among other improvements and bug fixes, version 0.6 includes new 2D - 3D builder menus, improved thread management, a front end for GAMESS, an updated front end for PLANTS, potential maps calculations and display...


The source code and executable files can be found on sourceforge:
https://sourceforge.net/projects/zodiac-zeden/

Many thanks to everyone who contributed
Nicola Zonta


From owner-chemistry@ccl.net Fri Nov  7 10:26:01 2008
From: "Jose Pedro Ceron jpceron^um.es" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Relaxed scan using GDIIS with Gaussian
Message-Id: <-38059-081107101352-27536-eJ9s/Mp8/sWLLLm7VN7KNw() server.ccl.net>
X-Original-From: "Jose Pedro Ceron" <jpceron###um.es>
Date: Fri, 7 Nov 2008 10:13:48 -0500


Sent to CCL by: "Jose Pedro Ceron" [jpceron..um.es]
Dear Guanna,

This line is only to remove all dihedrals involving in N2-N3 bond. 
For example, if you add at the end of your input these two line:

* N2 N3 *
N1 N2 N3 N4 s 35 10.0

you obtain the potential energy curve for the complete N2-N3 bond twist. 
On the other hand, if you want to explore the potential energy surface 
around two different dihedrals, for instance N2-N3 and N12-N13 in a 
N1-N2-N3-N4 and N11-N12-N13-N14 chains, respectively, then you should 
include:

* N2 N3 *
N1 N2 N3 N4 s 35 10.0
* N12 N13 *
N11 N12 N13 N14 s 35 10.0

I hope I answered your question.
Regards,
Jose


From owner-chemistry@ccl.net Fri Nov  7 11:02:00 2008
From: "Nicholas Labello label030~!~umn.edu" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Where is the Web page of Schrodinger, Inc. ?
Message-Id: <-38060-081107103247-7785-7es7j06aK/6xlSNqrj/dug{=}server.ccl.net>
X-Original-From: Nicholas Labello <label030###umn.edu>
Content-Transfer-Encoding: 7bit
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Date: Fri, 07 Nov 2008 09:02:29 -0600
MIME-Version: 1.0


Sent to CCL by: Nicholas Labello [label030(0)umn.edu]
www.schrodinger.com is correct.  They may be having some server issues. 

Tomoyuki Noda tomonoda[]rice.ocn.ne.jp wrote:
> Sent to CCL by: "Tomoyuki  Noda" [tomonoda|a|rice.ocn.ne.jp]
> The Web page of the Schrodinger, Inc.
> http://www.schrodinger.com
>  does't seem to be able to be accessed.
> Where is the Web page of Schrodinger, Inc. ?>
>
>


From owner-chemistry@ccl.net Fri Nov  7 15:00:01 2008
From: "Shi-Yi Liu Shi-Yi.Liu-x-schrodinger.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: Where is the Web page of Schrodinger, Inc. ?
Message-Id: <-38061-081107114835-31316-D7zuo+GS+2jQeIZKLozYSQ[*]server.ccl.net>
X-Original-From: Shi-Yi Liu <Shi-Yi.Liu:_:schrodinger.com>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Fri, 7 Nov 2008 07:54:24 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Shi-Yi Liu [Shi-Yi.Liu__schrodinger.com]
Dear Tomoyuki-san,

The URL you have, http://www.schrodinger.com, is correct.  And you'll find 
our web page is back on-line.  Our building had an electricity outage last 
night, and that's why the web server was off line.

Best,
Shi-Yi



On Fri, 7 Nov 2008, Tomoyuki Noda tomonoda[]rice.ocn.ne.jp wrote:

>
> Sent to CCL by: "Tomoyuki  Noda" [tomonoda|a|rice.ocn.ne.jp]
> The Web page of the Schrodinger, Inc.
> http://www.schrodinger.com
> does't seem to be able to be accessed.
> Where is the Web page of Schrodinger, Inc. ?>
>

-- 
Shi-Yi Liu, Ph.D. / Schrodinger / 503-299-1150 x108 / 503-299-4532 (fax)
Shi-Yi.Liu() schrodinger.com / 101 SW Main Street, Suite 1300, Portland, OR 97204


From owner-chemistry@ccl.net Fri Nov  7 17:53:00 2008
From: "Alex Rudn rudikk99,+,yahoo.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: difference in G89 and G03
Message-Id: <-38062-081106170410-2184-w7cKBpxAa3daA/RbQ5k0ow*server.ccl.net>
X-Original-From: "Alex  Rudn" <rudikk99:_:yahoo.com>
Date: Thu, 6 Nov 2008 17:04:06 -0500


Sent to CCL by: "Alex  Rudn" [rudikk99[#]yahoo.com]

Dear CCLers,

I want to calculate a molecule with different temperatures and in solvent. I used to do it on old G98 and it worked. Now I submitted  the very same file to G03 and got error massage. Have somebody seen 2this before? How to fix it? 

Input file that works in G83 and does not work on G03: 
_________________________________
chk=hf_fts_ts_ts.chk
%mem=6MW
%nproc=1
# freq=noraman rb3lyp/3-21g 
 
freq
 
0 1
H
F 1 R

R=0.9161

--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g

300.0 1.0

--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)

--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g

350.0 1.0

--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)

--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g

400.0 1.0

--Link1--
%chk=hf_fts_ts_ts
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)

______________________________
error msg from G03:
=====================================
it did:

# freq=noraman rb3lyp/3-21g
#rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=toluene)
         and on the next step 
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
          WANTED A FLOATING POINT NUMBER AS INPUT.
  FOUND A STRING AS INPUT.
 Atom number 2, atomic number 1: [1]                                             
                                                                                 
                                                                                 
                 
 ?
 Error termination via Lnk1e in /usr/apps/chemistry/gaussian/G03/pp5_e01/g03/l101.exe at Mon Oct 27 14:46:09 2008.
 Job cpu time:  0 days  0 hours  0 minutes  0.3 seconds.
 File lengths (MBytes):  RWF=     13 Int=      0 D2E=      0 Chk=     10 Scr=      1



output file of G98:
======================================
 Entering Link 1 = C:\G98W\l1.exe PID=      5076.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts.chk
 %mem=6MW
 %nproc=1
 Will use up to    1 processors via shared memory.
 Default route:  MaxDisk=2000MB
 ---------------------------
 # freq=noraman rb3lyp/3-21g
 ---------------------------
 1/10=4,30=1,38=1/1,3;
 2/17=6,18=5,40=1/2;
 3/5=5,11=2,25=1,30=1/1,2,3;
 4/7=1/1;
 5/5=2,38=4,42=-5/2;
 8/6=4,11=11,27=262144000/1;
 11/6=1,8=1,9=11,15=111,16=11/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 ----
 freq
 ----
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H
 F                    1    R
       Variables:
  R                     0.9161                   

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !        R          0.9161   calculate D2E/DX2 analytically            !
 ------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=  20 maximum allowed number of steps= 100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 Projected INDO Guess.
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (SG) (SG) (PI) (PI)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410362.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8603303309     A.U. after    9 cycles
             Convg  =    0.5949D-08             -V/T =  2.0052
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1    11
 NBasis=    11 NAE=     5 NBE=     5 NFC=     0 NFV=     0
 NROrb=     11 NOA=     5 NOB=     5 NVA=     6 NVB=     6
 G2DrvN: will do    2 atoms at a time, making    1 passes doing MaxLOS=1.
 FoFDir used for L=0 through L=1.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Store integrals in memory, NReq=      414530.
          There are   9 degrees of freedom in the 1st order CPHF.
   6 vectors were produced by pass  0.
 AX will form   6 AO Fock derivatives at one time.
   6 vectors were produced by pass  1.
   6 vectors were produced by pass  2.
   4 vectors were produced by pass  3.
   2 vectors were produced by pass  4.
   1 vectors were produced by pass  5.
 Inv2:  IOpt= 1 Iter= 1 AM= 3.55D-16 Conv= 1.00D-12.
 Inverted reduced A of dimension  25 with in-core refinement.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48826  -1.14684  -0.47992  -0.33437  -0.33437
 Alpha virt. eigenvalues --    0.10393   0.94952   1.84906   1.84906   2.01591
 Alpha virt. eigenvalues --    3.28602
          Condensed to atoms (all electrons):
              1          2
  1  H    0.390128   0.202850
  2  F    0.202850   9.204172
 Total atomic charges:
              1
  1  H    0.407022
  2  F   -0.407022
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.8720
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.9688  Tot=     1.9688
 Quadrupole moment (Debye-Ang):
   XX=    -5.1297   YY=    -5.1297   ZZ=    -3.4260
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.4149  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1107  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1107  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.4150 YYYY=    -2.4150 ZZZZ=    -2.8352 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.8050 XXZZ=    -1.0693 YYZZ=    -1.0693
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.198772231197D+00 E-N=-2.496053658390D+02  KE= 9.934692645369D+01
 Symmetry A1   KE= 8.644323163593D+01
 Symmetry A2   KE= 0.000000000000D+00
 Symmetry B1   KE= 6.451847408881D+00
 Symmetry B2   KE= 6.451847408880D+00
  Exact polarizability:   0.419   0.000   0.419   0.000   0.000   3.910
 Approx polarizability:   0.402   0.000   0.402   0.000   0.000   4.876
 Full mass-weighted force constant matrix:
 Low frequencies --- -955.2359 -955.2359   -0.0018   -0.0015   -0.0015 4326.6796
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1
                    SG
 Frequencies --  4326.6796
 Red. masses --     1.0583
 Frc consts  --    11.6727
 IR Inten    --     4.2200
 Raman Activ --     0.0000
 Depolar     --     0.0000
 Atom AN      X      Y      Z
   1   1     0.00   0.00   1.00
   2   9     0.00   0.00  -0.05

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Molecular mass:    20.00623 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000   2.86827   2.86827
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  1.
 ROTATIONAL TEMPERATURE (KELVIN)     30.19706
 ROTATIONAL CONSTANT (GHZ)          629.208329
 Zero-point vibrational energy      25879.3 (Joules/Mol)
                                    6.18530 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6225.09
          (KELVIN)
 
 Zero-point correction=                           0.009857 (Hartree/Particle)
 Thermal correction to Energy=                    0.012217
 Thermal correction to Enthalpy=                  0.013162
 Thermal correction to Gibbs Free Energy=        -0.006537
 Sum of electronic and zero-point Energies=            -99.850473
 Sum of electronic and thermal Energies=               -99.848113
 Sum of electronic and thermal Enthalpies=             -99.847169
 Sum of electronic and thermal Free Energies=          -99.866867
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    7.667              4.968             41.459
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            0.889              2.981             34.922
 ROTATIONAL               0.592              1.987              6.538
 VIBRATIONAL              6.185              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.101589D+04          3.006849          6.923525
 TOTAL V=0       0.347279D+08          7.540678         17.363054
 VIB (BOT)       0.292530D-04         -4.533830        -10.439529
 VIB (V=0)       0.100000D+01          0.000000          0.000000
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.351729D+07          6.546208         15.073202
 ROTATIONAL      0.987348D+01          0.994470          2.289852
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.056865304
    2          9           0.000000000    0.000000000    0.056865304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056865304 RMS     0.032831199
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  H 
   2  F     1   0.056865(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.056865304 RMS     0.056865304

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                           R
           R            0.67801
     Eigenvalues ---    0.67801
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R         1.73118   0.05687   0.00000   0.08387   0.08387   1.81505
         Item               Value     Threshold  Converged?
 Maximum Force            0.056865     0.000450     NO 
 RMS     Force            0.056865     0.000300     NO 
 Maximum Displacement     0.083871     0.001800     NO 
 RMS     Displacement     0.083871     0.001200     NO 
 Predicted change in Energy=-2.384662D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|1||# FREQ=NORAM
 AN RB3LYP/3-21G||freq||0,1|H|F,1,R||R=0.9161||Version=x86-Win32-G98Rev
 A.9|State=1-SG|HF=-99.8603303|RMSD=5.949e-009|RMSF=3.283e-002|Dipole=0
 .,0.,-0.7745926|DipoleDeriv=0.4474381,0.,0.,0.,0.4474381,0.,0.,0.,0.06
 43647,-0.4474381,0.,0.,0.,-0.4474381,0.,0.,0.,-0.0643647|Polar=0.41891
 58,0.,0.4189158,0.,0.,3.9097335|PG=C*V [C*(H1F1)]|NImag=0||-0.03304834
 ,0.,-0.03304834,0.,0.,0.67801288,0.03304834,0.,0.,-0.03304834,0.,0.033
 04834,0.,0.,-0.03304834,0.,0.,-0.67801288,0.,0.,0.67801288||0.,0.,0.05
 686530,0.,0.,-0.05686530||||a|


 THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
 TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.

                                                   -- HINDU PROVERB
 Job cpu time:  0 days  0 hours  0 minutes  6.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=      5408.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ------------------------------------------------------------------
 # guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
 ------------------------------------------------------------------
 1/29=7,38=1/1;
 2/40=1/2;
 7/8=2,25=11/16;
 99/5=2/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating electric field derivatives to standard orientation.
 Rotating nuclear coordinate derivatives to standard orientation.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Full mass-weighted force constant matrix:
 Low frequencies --- -955.2359 -955.2359   -0.0018   -0.0015   -0.0015 4326.6796
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1
                    SG
 Frequencies --  4326.6796
 Red. masses --     1.0583
 Frc consts  --    11.6727
 IR Inten    --     4.2200
 Raman Activ --     0.0000
 Depolar     --     0.0000
 Atom AN      X      Y      Z
   1   1     0.00   0.00   1.00
   2   9     0.00   0.00  -0.05

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   300.000 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Molecular mass:    20.00623 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000   2.86827   2.86827
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  1.
 ROTATIONAL TEMPERATURE (KELVIN)     30.19706
 ROTATIONAL CONSTANT (GHZ)          629.208329
 Zero-point vibrational energy      25879.3 (Joules/Mol)
                                    6.18530 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6225.09
          (KELVIN)
 
 Zero-point correction=                           0.009857 (Hartree/Particle)
 Thermal correction to Energy=                    0.012232
 Thermal correction to Enthalpy=                  0.013182
 Thermal correction to Gibbs Free Energy=        -0.006659
 Sum of electronic and zero-point Energies=            -99.850473
 Sum of electronic and thermal Energies=               -99.848098
 Sum of electronic and thermal Enthalpies=             -99.847148
 Sum of electronic and thermal Free Energies=          -99.866990
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    7.676              4.968             41.502
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            0.894              2.981             34.952
 ROTATIONAL               0.596              1.987              6.550
 VIBRATIONAL              6.185              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.110716D+04          3.044210          7.009552
 TOTAL V=0       0.354879D+08          7.550081         17.384704
 VIB (BOT)       0.311982D-04         -4.505871        -10.375152
 VIB (V=0)       0.100000D+01          0.000000          0.000000
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.357211D+07          6.552924         15.088666
 ROTATIONAL      0.993474D+01          0.997157          2.296038
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000   -0.056865304
    2          9           0.000000000    0.000000000    0.056865304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056865304 RMS     0.032831199
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  H 
   2  F     1   0.056865(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.056865304 RMS     0.056865304

 This type of calculation cannot be archived.


 THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
 TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.

                                                   -- HINDU PROVERB
 Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=      5236.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
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 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
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 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 98, Revision A.9,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 
 R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, 
 A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, 
 V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, 
 S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, 
 K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, 
 B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 
 R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, 
 M. Head-Gordon, E. S. Replogle, and J. A. Pople, 
 Gaussian, Inc., Pittsburgh PA, 1998.

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ----------------------------------------------------------------------
 #rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
 luene)
 ----------------------------------------------------------------------
 1/8=3,29=7,30=1,38=1/1,17;
 2/40=1/2;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=1,7=1,9=2/1;
 5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(1);
 99/5=1,9=1/99;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=5,7=1,9=2,16=2/1;
 5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(-4);
 99/5=1,9=1/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ---------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 ---------------------------------------------------
 First iteration - Do gas phase
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0000000000
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.1987722312 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the checkpoint file:
 hf_fts_ts_ts.chk
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 SCF Done:  E(RB+HF-LYP) =  -99.8603303309     A.U. after    1 cycles
             Convg  =    0.1449D-09             -V/T =  2.0052
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48826  -1.14684  -0.47992  -0.33437  -0.33437
 Alpha virt. eigenvalues --    0.10393   0.94952   1.84906   1.84906   2.01591
 Alpha virt. eigenvalues --    3.28602
          Condensed to atoms (all electrons):
              1          2
  1  H    0.390128   0.202850
  2  F    0.202850   9.204172
 Total atomic charges:
              1
  1  H    0.407022
  2  F   -0.407022
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.8720
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.9688  Tot=     1.9688
 Quadrupole moment (Debye-Ang):
   XX=    -5.1297   YY=    -5.1297   ZZ=    -3.4260
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.4149  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1107  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1107  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.4150 YYYY=    -2.4150 ZZZZ=    -2.8352 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.8050 XXZZ=    -1.0693 YYZZ=    -1.0693
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.198772231197D+00 E-N=-2.496053658075D+02  KE= 9.934692643494D+01
 --------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 --------------------------------------------------
 Epsi=   78.3000 Cont =    0.0010
 Will Allow IsoSurface To Relax Throughout 
 Convergence set to 1.00D-06
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
 Volume of Solute Cavity = 1.070442E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996458
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.032586
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.275677647123E-02
 Iteration number   3 MaxDiff  0.725535189598E-03
 Iteration number   4 MaxDiff  0.199345938900E-03
 Iteration number   5 MaxDiff  0.750460829954E-04
 Iteration number   6 MaxDiff  0.289654848526E-04
 Iteration number   7 MaxDiff  0.113976517408E-04
 Iteration number   8 MaxDiff  0.454984819191E-05
 Iteration number   9 MaxDiff  0.183530983171E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.145960072913E-01
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0699159678
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2337302151 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8719035068     A.U. after    9 cycles
             Convg  =    0.3742D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48459  -1.14265  -0.47848  -0.33669  -0.33669
 Alpha virt. eigenvalues --    0.13728   0.97396   1.84533   1.84533   2.00687
 Alpha virt. eigenvalues --    3.29057
          Condensed to atoms (all electrons):
              1          2
  1  H    0.331461   0.213564
  2  F    0.213564   9.241410
 Total atomic charges:
              1
  1  H    0.454974
  2  F   -0.454974
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7347
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2175  Tot=     2.2175
 Quadrupole moment (Debye-Ang):
   XX=    -5.1183   YY=    -5.1183   ZZ=    -3.2642
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7459  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1641  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1641  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3918 YYYY=    -2.3918 ZZZZ=    -2.4766 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7973 XXZZ=    -1.0267 YYZZ=    -1.0267
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.233730215094D+00 E-N=-2.497006058524D+02  KE= 9.934396251397D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
 Volume of Solute Cavity = 1.052086E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996864
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030342
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.322014572190E-02
 Iteration number   3 MaxDiff  0.864963922002E-03
 Iteration number   4 MaxDiff  0.226734327729E-03
 Iteration number   5 MaxDiff  0.778594022059E-04
 Iteration number   6 MaxDiff  0.301794873365E-04
 Iteration number   7 MaxDiff  0.119215338637E-04
 Iteration number   8 MaxDiff  0.477660165464E-05
 Iteration number   9 MaxDiff  0.193379441036E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.213165600221E-02
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0654671060
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2315057842 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8739012611     A.U. after    8 cycles
             Convg  =    0.3321D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48258  -1.14060  -0.47678  -0.33562  -0.33562
 Alpha virt. eigenvalues --    0.14363   0.97908   1.84618   1.84618   2.00684
 Alpha virt. eigenvalues --    3.29269
          Condensed to atoms (all electrons):
              1          2
  1  H    0.322668   0.214708
  2  F    0.214708   9.247917
 Total atomic charges:
              1
  1  H    0.462624
  2  F   -0.462624
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7150
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2557  Tot=     2.2557
 Quadrupole moment (Debye-Ang):
   XX=    -5.1171   YY=    -5.1171   ZZ=    -3.2401
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7950  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1718  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1718  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3891 YYYY=    -2.3891 ZZZZ=    -2.4253 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7964 XXZZ=    -1.0209 YYZZ=    -1.0209
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231505784221D+00 E-N=-2.497148926155D+02  KE= 9.934353406069D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
 Volume of Solute Cavity = 1.049608E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996965
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030047
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.329427934580E-02
 Iteration number   3 MaxDiff  0.887830453341E-03
 Iteration number   4 MaxDiff  0.233756092157E-03
 Iteration number   5 MaxDiff  0.780845673772E-04
 Iteration number   6 MaxDiff  0.302767114606E-04
 Iteration number   7 MaxDiff  0.119642910904E-04
 Iteration number   8 MaxDiff  0.479569390406E-05
 Iteration number   9 MaxDiff  0.194240472956E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.337771508956E-03
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0645975592
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310710108 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742221148     A.U. after    7 cycles
             Convg  =    0.3782D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48225  -1.14027  -0.47649  -0.33544  -0.33544
 Alpha virt. eigenvalues --    0.14464   0.97991   1.84633   1.84633   2.00685
 Alpha virt. eigenvalues --    3.29303
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321292   0.214874
  2  F    0.214874   9.248960
 Total atomic charges:
              1
  1  H    0.463834
  2  F   -0.463834
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7120
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2616  Tot=     2.2616
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2363
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8027  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1730  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1730  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3887 YYYY=    -2.3887 ZZZZ=    -2.4174 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0200 YYZZ=    -1.0200
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231071010812D+00 E-N=-2.497171307827D+02  KE= 9.934346882179D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
 Volume of Solute Cavity = 1.049227E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996982
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030002
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330600539078E-02
 Iteration number   3 MaxDiff  0.891462005766E-03
 Iteration number   4 MaxDiff  0.234875877114E-03
 Iteration number   5 MaxDiff  0.781144643415E-04
 Iteration number   6 MaxDiff  0.302896139882E-04
 Iteration number   7 MaxDiff  0.119700020270E-04
 Iteration number   8 MaxDiff  0.479827160205E-05
 Iteration number   9 MaxDiff  0.194358201331E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.533359068981E-04
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644563775
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310004200 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742728728     A.U. after    6 cycles
             Convg  =    0.4392D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14022  -0.47645  -0.33541  -0.33541
 Alpha virt. eigenvalues --    0.14480   0.98004   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29309
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321076   0.214900
  2  F    0.214900   9.249125
 Total atomic charges:
              1
  1  H    0.464025
  2  F   -0.464025
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7115
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2626  Tot=     2.2626
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2357
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8039  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1731  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1731  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4161 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231000419972D+00 E-N=-2.497174834228D+02  KE= 9.934345857498D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
 Volume of Solute Cavity = 1.049166E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996984
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029994
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330785169566E-02
 Iteration number   3 MaxDiff  0.892033013694E-03
 Iteration number   4 MaxDiff  0.235051694077E-03
 Iteration number   5 MaxDiff  0.781196016044E-04
 Iteration number   6 MaxDiff  0.302918417662E-04
 Iteration number   7 MaxDiff  0.119709876323E-04
 Iteration number   8 MaxDiff  0.479871469228E-05
 Iteration number   9 MaxDiff  0.194378320212E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.840557253571E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644341336
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309892980 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742808845     A.U. after    5 cycles
             Convg  =    0.7063D-09             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14482   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321041   0.214904
  2  F    0.214904   9.249151
 Total atomic charges:
              1
  1  H    0.464055
  2  F   -0.464055
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2627  Tot=     2.2627
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8041  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230989297989D+00 E-N=-2.497175390404D+02  KE= 9.934345696253D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
 Volume of Solute Cavity = 1.049157E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330814174613E-02
 Iteration number   3 MaxDiff  0.892122593297E-03
 Iteration number   4 MaxDiff  0.235079238077E-03
 Iteration number   5 MaxDiff  0.781205177216E-04
 Iteration number   6 MaxDiff  0.302922446056E-04
 Iteration number   7 MaxDiff  0.119711675758E-04
 Iteration number   8 MaxDiff  0.479879606408E-05
 Iteration number   9 MaxDiff  0.194382026560E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.132108486471E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644305450
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309875037 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742821434     A.U. after    5 cycles
             Convg  =    0.3346D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14483   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321036   0.214905
  2  F    0.214905   9.249155
 Total atomic charges:
              1
  1  H    0.464059
  2  F   -0.464059
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2628  Tot=     2.2628
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8042  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230987503677D+00 E-N=-2.497175478024D+02  KE= 9.934345672267D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
 Volume of Solute Cavity = 1.049156E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330819214190E-02
 Iteration number   3 MaxDiff  0.892139125662E-03
 Iteration number   4 MaxDiff  0.235084640125E-03
 Iteration number   5 MaxDiff  0.781201281739E-04
 Iteration number   6 MaxDiff  0.302920674486E-04
 Iteration number   7 MaxDiff  0.119710903475E-04
 Iteration number   8 MaxDiff  0.479876327650E-05
 Iteration number   9 MaxDiff  0.194380658044E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.222628571259E-06
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Convergence Achieved.
 1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G 
 SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
 0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
 1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|


 THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
 TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.

                                                   -- HINDU PROVERB
 Job cpu time:  0 days  0 hours  0 minutes 17.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=       408.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
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 This is part of the Gaussian(R) 98 program.  It is based on
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 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ------------------------------------------------------------------
 # guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
 ------------------------------------------------------------------
 1/29=7,38=1/1;
 2/40=1/2;
 7/8=2,25=11/16;
 99/5=2/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating electric field derivatives to standard orientation.
 Rotating nuclear coordinate derivatives to standard orientation.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Full mass-weighted force constant matrix:
 Low frequencies --- -955.2359 -955.2359   -0.0018   -0.0015   -0.0015 4326.6796
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1
                    SG
 Frequencies --  4326.6796
 Red. masses --     1.0583
 Frc consts  --    11.6727
 IR Inten    --     0.0000
 Raman Activ --     0.0000
 Depolar     --     0.0000
 Atom AN      X      Y      Z
   1   1     0.00   0.00   1.00
   2   9     0.00   0.00  -0.05

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   350.000 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Molecular mass:    20.00623 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000   2.86827   2.86827
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  1.
 ROTATIONAL TEMPERATURE (KELVIN)     30.19706
 ROTATIONAL CONSTANT (GHZ)          629.208329
 Zero-point vibrational energy      25879.3 (Joules/Mol)
                                    6.18530 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6225.09
          (KELVIN)
 
 Zero-point correction=                           0.009857 (Hartree/Particle)
 Thermal correction to Energy=                    0.012628
 Thermal correction to Enthalpy=                  0.013736
 Thermal correction to Gibbs Free Energy=        -0.010010
 Sum of electronic and zero-point Energies=            -99.864425
 Sum of electronic and thermal Energies=               -99.861654
 Sum of electronic and thermal Enthalpies=             -99.860546
 Sum of electronic and thermal Free Energies=          -99.884292
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    7.924              4.968             42.575
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            1.043              2.981             35.718
 ROTATIONAL               0.696              1.987              6.856
 VIBRATIONAL              6.185              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.836025D+04          3.922219          9.031244
 TOTAL V=0       0.608688D+08          7.784395         17.924231
 VIB (BOT)       0.137349D-03         -3.862175         -8.892987
 VIB (V=0)       0.100000D+01          0.000000          0.000000
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.525160D+07          6.720291         15.474043
 ROTATIONAL      0.115905D+02          1.064103          2.450188
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.000000000
    2          9           0.000000000    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000000 RMS     0.000000000
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  H 
   2  F     1   0.000000(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000000000 RMS     0.000000000

 This type of calculation cannot be archived.


 THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
 TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.

                                                   -- HINDU PROVERB
 Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=      3300.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ----------------------------------------------------------------------
 #rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
 luene)
 ----------------------------------------------------------------------
 1/8=3,29=7,30=1,38=1/1,17;
 2/40=1/2;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=1,7=1,9=2/1;
 5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(1);
 99/5=1,9=1/99;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=5,7=1,9=2,16=2/1;
 5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(-4);
 99/5=1,9=1/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ---------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 ---------------------------------------------------
 First iteration - Do gas phase
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0000000000
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.1987722312 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the checkpoint file:
 hf_fts_ts_ts.chk
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 SCF Done:  E(RB+HF-LYP) =  -99.8603303309     A.U. after    7 cycles
             Convg  =    0.3970D-09             -V/T =  2.0052
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48826  -1.14684  -0.47992  -0.33437  -0.33437
 Alpha virt. eigenvalues --    0.10393   0.94952   1.84906   1.84906   2.01591
 Alpha virt. eigenvalues --    3.28602
          Condensed to atoms (all electrons):
              1          2
  1  H    0.390128   0.202850
  2  F    0.202850   9.204172
 Total atomic charges:
              1
  1  H    0.407022
  2  F   -0.407022
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.8720
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.9688  Tot=     1.9688
 Quadrupole moment (Debye-Ang):
   XX=    -5.1297   YY=    -5.1297   ZZ=    -3.4260
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.4149  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1107  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1107  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.4150 YYYY=    -2.4150 ZZZZ=    -2.8352 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.8050 XXZZ=    -1.0693 YYZZ=    -1.0693
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.198772231197D+00 E-N=-2.496053658234D+02  KE= 9.934692644377D+01
 --------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 --------------------------------------------------
 Epsi=   78.3000 Cont =    0.0010
 Will Allow IsoSurface To Relax Throughout 
 Convergence set to 1.00D-06
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
 Volume of Solute Cavity = 1.070442E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996458
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.032586
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.275677647282E-02
 Iteration number   3 MaxDiff  0.725535189903E-03
 Iteration number   4 MaxDiff  0.199345939083E-03
 Iteration number   5 MaxDiff  0.750460830754E-04
 Iteration number   6 MaxDiff  0.289654848864E-04
 Iteration number   7 MaxDiff  0.113976517548E-04
 Iteration number   8 MaxDiff  0.454984819764E-05
 Iteration number   9 MaxDiff  0.183530983404E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.145960072992E-01
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0699159678
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2337302151 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8719035068     A.U. after    9 cycles
             Convg  =    0.3742D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48459  -1.14265  -0.47848  -0.33669  -0.33669
 Alpha virt. eigenvalues --    0.13728   0.97396   1.84533   1.84533   2.00687
 Alpha virt. eigenvalues --    3.29057
          Condensed to atoms (all electrons):
              1          2
  1  H    0.331461   0.213564
  2  F    0.213564   9.241410
 Total atomic charges:
              1
  1  H    0.454974
  2  F   -0.454974
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7347
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2175  Tot=     2.2175
 Quadrupole moment (Debye-Ang):
   XX=    -5.1183   YY=    -5.1183   ZZ=    -3.2642
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7459  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1641  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1641  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3918 YYYY=    -2.3918 ZZZZ=    -2.4766 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7973 XXZZ=    -1.0267 YYZZ=    -1.0267
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.233730215120D+00 E-N=-2.497006058525D+02  KE= 9.934396251397D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
 Volume of Solute Cavity = 1.052086E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996864
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030342
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.322014572203E-02
 Iteration number   3 MaxDiff  0.864963922018E-03
 Iteration number   4 MaxDiff  0.226734327726E-03
 Iteration number   5 MaxDiff  0.778594022180E-04
 Iteration number   6 MaxDiff  0.301794873417E-04
 Iteration number   7 MaxDiff  0.119215338659E-04
 Iteration number   8 MaxDiff  0.477660165555E-05
 Iteration number   9 MaxDiff  0.193379441074E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.213165599496E-02
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0654671061
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2315057842 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8739012611     A.U. after    8 cycles
             Convg  =    0.3321D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48258  -1.14060  -0.47678  -0.33562  -0.33562
 Alpha virt. eigenvalues --    0.14363   0.97908   1.84618   1.84618   2.00684
 Alpha virt. eigenvalues --    3.29269
          Condensed to atoms (all electrons):
              1          2
  1  H    0.322668   0.214708
  2  F    0.214708   9.247917
 Total atomic charges:
              1
  1  H    0.462624
  2  F   -0.462624
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7150
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2557  Tot=     2.2557
 Quadrupole moment (Debye-Ang):
   XX=    -5.1171   YY=    -5.1171   ZZ=    -3.2401
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7950  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1718  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1718  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3891 YYYY=    -2.3891 ZZZZ=    -2.4253 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7964 XXZZ=    -1.0209 YYZZ=    -1.0209
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231505784223D+00 E-N=-2.497148926155D+02  KE= 9.934353406069D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
 Volume of Solute Cavity = 1.049608E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996965
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030047
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.329427934581E-02
 Iteration number   3 MaxDiff  0.887830453342E-03
 Iteration number   4 MaxDiff  0.233756092157E-03
 Iteration number   5 MaxDiff  0.780845673784E-04
 Iteration number   6 MaxDiff  0.302767114611E-04
 Iteration number   7 MaxDiff  0.119642910906E-04
 Iteration number   8 MaxDiff  0.479569390415E-05
 Iteration number   9 MaxDiff  0.194240472960E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.337771508300E-03
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0645975592
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310710108 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742221148     A.U. after    7 cycles
             Convg  =    0.3782D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48225  -1.14027  -0.47649  -0.33544  -0.33544
 Alpha virt. eigenvalues --    0.14464   0.97991   1.84633   1.84633   2.00685
 Alpha virt. eigenvalues --    3.29303
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321292   0.214874
  2  F    0.214874   9.248960
 Total atomic charges:
              1
  1  H    0.463834
  2  F   -0.463834
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7120
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2616  Tot=     2.2616
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2363
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8027  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1730  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1730  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3887 YYYY=    -2.3887 ZZZZ=    -2.4174 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0200 YYZZ=    -1.0200
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231071010812D+00 E-N=-2.497171307827D+02  KE= 9.934346882179D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
 Volume of Solute Cavity = 1.049227E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996982
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030002
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330600539078E-02
 Iteration number   3 MaxDiff  0.891462005766E-03
 Iteration number   4 MaxDiff  0.234875877114E-03
 Iteration number   5 MaxDiff  0.781144643416E-04
 Iteration number   6 MaxDiff  0.302896139882E-04
 Iteration number   7 MaxDiff  0.119700020271E-04
 Iteration number   8 MaxDiff  0.479827160206E-05
 Iteration number   9 MaxDiff  0.194358201332E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.533359068339E-04
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644563775
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310004200 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742728728     A.U. after    6 cycles
             Convg  =    0.4392D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14022  -0.47645  -0.33541  -0.33541
 Alpha virt. eigenvalues --    0.14480   0.98004   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29309
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321076   0.214900
  2  F    0.214900   9.249125
 Total atomic charges:
              1
  1  H    0.464025
  2  F   -0.464025
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7115
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2626  Tot=     2.2626
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2357
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8039  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1731  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1731  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4161 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231000419972D+00 E-N=-2.497174834228D+02  KE= 9.934345857498D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
 Volume of Solute Cavity = 1.049166E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996984
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029994
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330785169566E-02
 Iteration number   3 MaxDiff  0.892033013694E-03
 Iteration number   4 MaxDiff  0.235051694077E-03
 Iteration number   5 MaxDiff  0.781196016044E-04
 Iteration number   6 MaxDiff  0.302918417662E-04
 Iteration number   7 MaxDiff  0.119709876323E-04
 Iteration number   8 MaxDiff  0.479871469228E-05
 Iteration number   9 MaxDiff  0.194378320212E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.840557252927E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644341336
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309892980 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742808845     A.U. after    5 cycles
             Convg  =    0.7063D-09             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14482   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321041   0.214904
  2  F    0.214904   9.249151
 Total atomic charges:
              1
  1  H    0.464055
  2  F   -0.464055
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2627  Tot=     2.2627
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8041  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230989297989D+00 E-N=-2.497175390404D+02  KE= 9.934345696253D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
 Volume of Solute Cavity = 1.049157E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330814174613E-02
 Iteration number   3 MaxDiff  0.892122593297E-03
 Iteration number   4 MaxDiff  0.235079238077E-03
 Iteration number   5 MaxDiff  0.781205177216E-04
 Iteration number   6 MaxDiff  0.302922446056E-04
 Iteration number   7 MaxDiff  0.119711675758E-04
 Iteration number   8 MaxDiff  0.479879606408E-05
 Iteration number   9 MaxDiff  0.194382026560E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.132108486435E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644305450
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309875037 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742821434     A.U. after    5 cycles
             Convg  =    0.3346D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14483   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321036   0.214905
  2  F    0.214905   9.249155
 Total atomic charges:
              1
  1  H    0.464059
  2  F   -0.464059
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2628  Tot=     2.2628
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8042  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230987503677D+00 E-N=-2.497175478024D+02  KE= 9.934345672267D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
 Volume of Solute Cavity = 1.049156E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330819214190E-02
 Iteration number   3 MaxDiff  0.892139125662E-03
 Iteration number   4 MaxDiff  0.235084640125E-03
 Iteration number   5 MaxDiff  0.781201281739E-04
 Iteration number   6 MaxDiff  0.302920674486E-04
 Iteration number   7 MaxDiff  0.119710903475E-04
 Iteration number   8 MaxDiff  0.479876327650E-05
 Iteration number   9 MaxDiff  0.194380658044E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.222628571044E-06
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Convergence Achieved.
 1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G 
 SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
 0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
 1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|


 WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
 BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.

                                         -- LEO BURNETT (AD AGENCY HEAD)
 Job cpu time:  0 days  0 hours  0 minutes 18.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=      2440.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ------------------------------------------------------------------
 # guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g
 ------------------------------------------------------------------
 1/29=7,38=1/1;
 2/40=1/2;
 7/8=2,25=11/16;
 99/5=2/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating electric field derivatives to standard orientation.
 Rotating nuclear coordinate derivatives to standard orientation.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Full mass-weighted force constant matrix:
 Low frequencies --- -955.2359 -955.2359   -0.0018   -0.0015   -0.0015 4326.6796
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1
                    SG
 Frequencies --  4326.6796
 Red. masses --     1.0583
 Frc consts  --    11.6727
 IR Inten    --     0.0000
 Raman Activ --     0.0000
 Depolar     --     0.0000
 Atom AN      X      Y      Z
   1   1     0.00   0.00   1.00
   2   9     0.00   0.00  -0.05

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   400.000 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
 Atom  2 has atomic number  9 and mass  18.99840
 Molecular mass:    20.00623 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --     0.00000   2.86827   2.86827
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   0.00000
 THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  1.
 ROTATIONAL TEMPERATURE (KELVIN)     30.19706
 ROTATIONAL CONSTANT (GHZ)          629.208329
 Zero-point vibrational energy      25879.3 (Joules/Mol)
                                    6.18530 (Kcal/Mol)
 VIBRATIONAL TEMPERATURES:   6225.09
          (KELVIN)
 
 Zero-point correction=                           0.009857 (Hartree/Particle)
 Thermal correction to Energy=                    0.013024
 Thermal correction to Enthalpy=                  0.014290
 Thermal correction to Gibbs Free Energy=        -0.013440
 Sum of electronic and zero-point Energies=            -99.864425
 Sum of electronic and thermal Energies=               -99.861258
 Sum of electronic and thermal Enthalpies=             -99.859992
 Sum of electronic and thermal Free Energies=          -99.887722
 
                     E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                    8.173              4.968             43.503
 ELECTRONIC               0.000              0.000              0.000
 TRANSLATIONAL            1.192              2.981             36.382
 ROTATIONAL               0.795              1.987              7.122
 VIBRATIONAL              6.185              0.000              0.000
                       Q            LOG10(Q)             LN(Q)
 TOTAL BOT       0.405474D+05          4.607963         10.610227
 TOTAL V=0       0.971329D+08          7.987367         18.391591
 VIB (BOT)       0.417443D-03         -3.379403         -7.781364
 VIB (V=0)       0.100000D+01          0.000000          0.000000
 ELECTRONIC      0.100000D+01          0.000000          0.000000
 TRANSLATIONAL   0.733282D+07          6.865271         15.807871
 ROTATIONAL      0.132463D+02          1.122095          2.583720
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1          1           0.000000000    0.000000000    0.000000000
    2          9           0.000000000    0.000000000    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000000000 RMS     0.000000000
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  H 
   2  F     1   0.000000(   1)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000000000 RMS     0.000000000

 This type of calculation cannot be archived.


 WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
 BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.

                                         -- LEO BURNETT (AD AGENCY HEAD)
 Job cpu time:  0 days  0 hours  0 minutes  2.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.
 Entering Link 1 = C:\G98W\l1.exe PID=      6744.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
                  All Rights Reserved.
  
 This is part of the Gaussian(R) 98 program.  It is based on
 the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under DFARS:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, duplication or disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c)(1)(ii) of the
 Rights in Technical Data and Computer Software clause at DFARS
 252.227-7013.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is subject
 to restrictions as set forth in subparagraph (c) of the
 Commercial Computer Software - Restricted Rights clause at FAR
 52.227-19.
  
 Gaussian, Inc.
 Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

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

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.9 19-Apr-2000
                  26-Oct-2008 
 *********************************************
 %chk=hf_fts_ts_ts
 Default route:  MaxDisk=2000MB
 ----------------------------------------------------------------------
 #rb3lyp/3-21g SCF=Tight guess=read Geom=allCheck SCRF=(IPCM,Solvent=to
 luene)
 ----------------------------------------------------------------------
 1/8=3,29=7,30=1,38=1/1,17;
 2/40=1/2;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=1,7=1,9=2/1;
 5/5=2,17=20,32=2,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(1);
 99/5=1,9=1/99;
 3/5=5,11=2,25=1,30=1,43=-2/1,2,3;
 4/5=5,7=1,9=2,16=2/1;
 5/5=2,17=20,32=2,38=4,40=100,42=-5,53=14/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 1/8=3/17(-4);
 99/5=1,9=1/99;
 ----
 freq
 ----
 Z-Matrix taken from the checkpoint file:
 hf_fts_ts_ts.chk
 Charge =  0 Multiplicity = 1
 H
 F,1,R
      Variables:
 R=0.9161
 Recover connectivity data from disk.
 ---------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 ---------------------------------------------------
 First iteration - Do gas phase
 ------------------------------------------------------------------------
                         Z-MATRIX (ANGSTROMS AND DEGREES)
 CD Cent Atom  N1     Length/X     N2    Alpha/Y     N3     Beta/Z      J
 ------------------------------------------------------------------------
   1   1  H 
   2   2  F     1   0.916100(  1)
 ------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000    0.000000
    2          9             0        0.000000    0.000000    0.916100
 ---------------------------------------------------------------------
 Stoichiometry    FH
 Framework group  C*V[C*(HF)]
 Deg. of freedom    1
 Full point group                 C*V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1          1             0        0.000000    0.000000   -0.824490
    2          9             0        0.000000    0.000000    0.091610
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000    629.2083292    629.2083292
 Isotopes: H-1,F-19
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0000000000
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.1987722312 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the checkpoint file:
 hf_fts_ts_ts.chk
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 SCF Done:  E(RB+HF-LYP) =  -99.8603303309     A.U. after    7 cycles
             Convg  =    0.3970D-09             -V/T =  2.0052
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48826  -1.14684  -0.47992  -0.33437  -0.33437
 Alpha virt. eigenvalues --    0.10393   0.94952   1.84906   1.84906   2.01591
 Alpha virt. eigenvalues --    3.28602
          Condensed to atoms (all electrons):
              1          2
  1  H    0.390128   0.202850
  2  F    0.202850   9.204172
 Total atomic charges:
              1
  1  H    0.407022
  2  F   -0.407022
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.8720
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -1.9688  Tot=     1.9688
 Quadrupole moment (Debye-Ang):
   XX=    -5.1297   YY=    -5.1297   ZZ=    -3.4260
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.4149  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1107  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1107  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.4150 YYYY=    -2.4150 ZZZZ=    -2.8352 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.8050 XXZZ=    -1.0693 YYZZ=    -1.0693
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.198772231197D+00 E-N=-2.496053658234D+02  KE= 9.934692644377D+01
 --------------------------------------------------
 Reaction Field using a Density IsoSurface Boundary
 --------------------------------------------------
 Epsi=   78.3000 Cont =    0.0010
 Will Allow IsoSurface To Relax Throughout 
 Convergence set to 1.00D-06
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.416383E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823988E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.096664E+02
 Volume of Solute Cavity = 1.070442E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996458
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.032586
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.275677647282E-02
 Iteration number   3 MaxDiff  0.725535189903E-03
 Iteration number   4 MaxDiff  0.199345939083E-03
 Iteration number   5 MaxDiff  0.750460830754E-04
 Iteration number   6 MaxDiff  0.289654848864E-04
 Iteration number   7 MaxDiff  0.113976517548E-04
 Iteration number   8 MaxDiff  0.454984819764E-05
 Iteration number   9 MaxDiff  0.183530983404E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.145960072992E-01
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0699159678
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2337302151 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8719035068     A.U. after    9 cycles
             Convg  =    0.3742D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48459  -1.14265  -0.47848  -0.33669  -0.33669
 Alpha virt. eigenvalues --    0.13728   0.97396   1.84533   1.84533   2.00687
 Alpha virt. eigenvalues --    3.29057
          Condensed to atoms (all electrons):
              1          2
  1  H    0.331461   0.213564
  2  F    0.213564   9.241410
 Total atomic charges:
              1
  1  H    0.454974
  2  F   -0.454974
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7347
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2175  Tot=     2.2175
 Quadrupole moment (Debye-Ang):
   XX=    -5.1183   YY=    -5.1183   ZZ=    -3.2642
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7459  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1641  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1641  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3918 YYYY=    -2.3918 ZZZZ=    -2.4766 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7973 XXZZ=    -1.0267 YYZZ=    -1.0267
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.233730215120D+00 E-N=-2.497006058525D+02  KE= 9.934396251397D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.337238E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823810E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.083502E+02
 Volume of Solute Cavity = 1.052086E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996864
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030342
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.322014572203E-02
 Iteration number   3 MaxDiff  0.864963922018E-03
 Iteration number   4 MaxDiff  0.226734327726E-03
 Iteration number   5 MaxDiff  0.778594022180E-04
 Iteration number   6 MaxDiff  0.301794873417E-04
 Iteration number   7 MaxDiff  0.119215338659E-04
 Iteration number   8 MaxDiff  0.477660165555E-05
 Iteration number   9 MaxDiff  0.193379441074E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.213165599496E-02
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0654671061
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2315057842 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8739012611     A.U. after    8 cycles
             Convg  =    0.3321D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48258  -1.14060  -0.47678  -0.33562  -0.33562
 Alpha virt. eigenvalues --    0.14363   0.97908   1.84618   1.84618   2.00684
 Alpha virt. eigenvalues --    3.29269
          Condensed to atoms (all electrons):
              1          2
  1  H    0.322668   0.214708
  2  F    0.214708   9.247917
 Total atomic charges:
              1
  1  H    0.462624
  2  F   -0.462624
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7150
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2557  Tot=     2.2557
 Quadrupole moment (Debye-Ang):
   XX=    -5.1171   YY=    -5.1171   ZZ=    -3.2401
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.7950  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1718  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1718  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3891 YYYY=    -2.3891 ZZZZ=    -2.4253 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7964 XXZZ=    -1.0209 YYZZ=    -1.0209
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231505784223D+00 E-N=-2.497148926155D+02  KE= 9.934353406069D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.325800E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823829E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081724E+02
 Volume of Solute Cavity = 1.049608E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996965
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030047
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.329427934581E-02
 Iteration number   3 MaxDiff  0.887830453342E-03
 Iteration number   4 MaxDiff  0.233756092157E-03
 Iteration number   5 MaxDiff  0.780845673784E-04
 Iteration number   6 MaxDiff  0.302767114611E-04
 Iteration number   7 MaxDiff  0.119642910906E-04
 Iteration number   8 MaxDiff  0.479569390415E-05
 Iteration number   9 MaxDiff  0.194240472960E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.337771508300E-03
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0645975592
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310710108 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742221148     A.U. after    7 cycles
             Convg  =    0.3782D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48225  -1.14027  -0.47649  -0.33544  -0.33544
 Alpha virt. eigenvalues --    0.14464   0.97991   1.84633   1.84633   2.00685
 Alpha virt. eigenvalues --    3.29303
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321292   0.214874
  2  F    0.214874   9.248960
 Total atomic charges:
              1
  1  H    0.463834
  2  F   -0.463834
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7120
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2616  Tot=     2.2616
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2363
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8027  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1730  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1730  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3887 YYYY=    -2.3887 ZZZZ=    -2.4174 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0200 YYZZ=    -1.0200
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231071010812D+00 E-N=-2.497171307827D+02  KE= 9.934346882179D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.324018E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081451E+02
 Volume of Solute Cavity = 1.049227E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996982
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.030002
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330600539078E-02
 Iteration number   3 MaxDiff  0.891462005766E-03
 Iteration number   4 MaxDiff  0.234875877114E-03
 Iteration number   5 MaxDiff  0.781144643416E-04
 Iteration number   6 MaxDiff  0.302896139882E-04
 Iteration number   7 MaxDiff  0.119700020271E-04
 Iteration number   8 MaxDiff  0.479827160205E-05
 Iteration number   9 MaxDiff  0.194358201332E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.533359068339E-04
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644563775
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2310004200 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742728728     A.U. after    6 cycles
             Convg  =    0.4392D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14022  -0.47645  -0.33541  -0.33541
 Alpha virt. eigenvalues --    0.14480   0.98004   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29309
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321076   0.214900
  2  F    0.214900   9.249125
 Total atomic charges:
              1
  1  H    0.464025
  2  F   -0.464025
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7115
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2626  Tot=     2.2626
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2357
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8039  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1731  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1731  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4161 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.231000419972D+00 E-N=-2.497174834228D+02  KE= 9.934345857498D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323738E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081407E+02
 Volume of Solute Cavity = 1.049166E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996984
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029994
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330785169566E-02
 Iteration number   3 MaxDiff  0.892033013694E-03
 Iteration number   4 MaxDiff  0.235051694077E-03
 Iteration number   5 MaxDiff  0.781196016044E-04
 Iteration number   6 MaxDiff  0.302918417662E-04
 Iteration number   7 MaxDiff  0.119709876323E-04
 Iteration number   8 MaxDiff  0.479871469228E-05
 Iteration number   9 MaxDiff  0.194378320212E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.840557252918E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644341336
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309892980 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742808845     A.U. after    5 cycles
             Convg  =    0.7063D-09             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14482   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321041   0.214904
  2  F    0.214904   9.249151
 Total atomic charges:
              1
  1  H    0.464055
  2  F   -0.464055
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2627  Tot=     2.2627
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8041  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230989297989D+00 E-N=-2.497175390404D+02  KE= 9.934345696253D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323694E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081400E+02
 Volume of Solute Cavity = 1.049157E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330814174613E-02
 Iteration number   3 MaxDiff  0.892122593297E-03
 Iteration number   4 MaxDiff  0.235079238077E-03
 Iteration number   5 MaxDiff  0.781205177216E-04
 Iteration number   6 MaxDiff  0.302922446056E-04
 Iteration number   7 MaxDiff  0.119711675758E-04
 Iteration number   8 MaxDiff  0.479879606408E-05
 Iteration number   9 MaxDiff  0.194382026560E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.132108486430E-05
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Standard basis: 3-21G (6D, 7F)
 There are     7 symmetry adapted basis functions of A1  symmetry.
 There are     0 symmetry adapted basis functions of A2  symmetry.
 There are     2 symmetry adapted basis functions of B1  symmetry.
 There are     2 symmetry adapted basis functions of B2  symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =         0.0644305450
    11 basis functions       18 primitive gaussians
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         5.1987722312 Hartrees.
 Nuclear repulsion after solvent point charges=        5.2309875037 Hartrees.
 One-electron integrals computed using PRISM.
 NBasis=    11 RedAO= T  NBF=     7     0     2     2
 NBsUse=    11 1.00D-04 NBFU=     7     0     2     2
 SCF N**3 symmetry information disabled.
 Initial guess read from the read-write file:
 Initial guess orbital symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Keep R1 and R2 integrals in memory in canonical form, NReq=      410382.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB+HF-LYP) =  -99.8742821434     A.U. after    5 cycles
             Convg  =    0.3346D-08             -V/T =  2.0053
             S**2   =   0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital Symmetries:
       Occupied  (SG) (SG) (SG) (PI) (PI)
       Virtual   (SG) (SG) (PI) (PI) (SG) (SG)
  The electronic state is 1-SG.
 Alpha  occ. eigenvalues --  -24.48219  -1.14021  -0.47644  -0.33540  -0.33540
 Alpha virt. eigenvalues --    0.14483   0.98006   1.84636   1.84636   2.00685
 Alpha virt. eigenvalues --    3.29310
          Condensed to atoms (all electrons):
              1          2
  1  H    0.321036   0.214905
  2  F    0.214905   9.249155
 Total atomic charges:
              1
  1  H    0.464059
  2  F   -0.464059
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
  1  H    0.000000
  2  F    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    12.7114
 Charge=     0.0000 electrons
 Dipole moment (Debye):
    X=     0.0000    Y=     0.0000    Z=    -2.2628  Tot=     2.2628
 Quadrupole moment (Debye-Ang):
   XX=    -5.1170   YY=    -5.1170   ZZ=    -3.2356
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=    -1.8042  XYY=     0.0000
  XXY=     0.0000  XXZ=    -0.1732  XZZ=     0.0000  YZZ=     0.0000
  YYZ=    -0.1732  XYZ=     0.0000
 Hexadecapole moment (Debye-Ang**3):
 XXXX=    -2.3886 YYYY=    -2.3886 ZZZZ=    -2.4159 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -0.7962 XXZZ=    -1.0198 YYZZ=    -1.0198
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 5.230987503677D+00 E-N=-2.497175478024D+02  KE= 9.934345672267D+01
  10 Phi and    5 Theta Values Per Atom 
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas? 
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 3.323686E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 2.823835E+00
 Total "Solvent Accessible Surface Area" of Solute = 1.081399E+02
 Volume of Solute Cavity = 1.049156E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =     9.996985
 Actual Positive Charge Within Cavity =    10.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     0.029993
 Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.330819214190E-02
 Iteration number   3 MaxDiff  0.892139125662E-03
 Iteration number   4 MaxDiff  0.235084640125E-03
 Iteration number   5 MaxDiff  0.781201281739E-04
 Iteration number   6 MaxDiff  0.302920674486E-04
 Iteration number   7 MaxDiff  0.119710903475E-04
 Iteration number   8 MaxDiff  0.479876327650E-05
 Iteration number   9 MaxDiff  0.194380658044E-05
 Self polarization converged in   9 iterations.
 Largest difference in charges from previous cycle is 0.222628571137E-06
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     0.000000
 Convergence Achieved.
 1|1|UNPC-UNK|SP|RB3LYP|3-21G|F1H1|PCUSER|26-Oct-2008|0||#RB3LYP/3-21G 
 SCF=TIGHT GUESS=READ GEOM=ALLCHECK SCRF=(IPCM,SOLVENT=TOLUENE)||freq||
 0,1|H|F,1,0.9161||Version=x86-Win32-G98RevA.9|State=1-SG|HF=-99.874282
 1|RMSD=3.346e-009|Dipole=0.,0.,-0.8902332|PG=C*V [C*(H1F1)]|||a|


 WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
 BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.

                                         -- LEO BURNETT (AD AGENCY HEAD)
 Job cpu time:  0 days  0 hours  0 minutes 16.0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    5 Scr=    1
 Normal termination of Gaussian 98.


From owner-chemistry@ccl.net Fri Nov  7 20:23:00 2008
From: "David Hose Anthrax_brothers*hotmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL:G: difference in G89 and G03
Message-Id: <-38063-081107200951-3876-njH0pmGbMe1Dg9Fnm0v9ww],[server.ccl.net>
X-Original-From: "David  Hose" <Anthrax_brothers===hotmail.com>
Date: Fri, 7 Nov 2008 20:09:47 -0500


Sent to CCL by: "David  Hose" [Anthrax_brothers::hotmail.com]
Alex,

The G03 manual is wrong, at least regarding the --Link1-- example quoted.  The temperature and 
pressure you want to obtain the thermochemical data for, is now part of the route 
selection/command line. e.g.

# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g TEMPERATURE=373 
PRESSURE=1.5

btw, to change the PCM temperature you need to use the option TABS=temperature.  See http://www.gaussian.com/g_ur/k_scrf.htm

Regards,

Dave.
________

Sent to CCL by: "Alex Rudn" [rudikk99[#]yahoo.com]

Dear CCLers,

I want to calculate a molecule with different temperatures and in solvent. I used to do it on old G98 
and it worked. Now I submitted the very same file to G03 and got error massage. Have somebody 
seen 2this before? How to fix it? 

Input file that works in G83 and does not work on G03: 
_________________________________
chk=hf_fts_ts_ts.chk
%mem=6MW
%nproc=1
# freq=noraman rb3lyp/3-21g 

freq

0 1
H
F 1 R

R=0.9161

--Link1--
%chk=hf_fts_ts_ts
# guess=read Geom=allCheck freq=(readfc,readisotopes) rb3lyp/3-21g

300.0 1.0