From owner-chemistry@ccl.net Wed Jun 12 10:23:00 2013
From: "Amir Babalhavaeji ababalha ~~ chem.utoronto.ca" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: Issue with restarting a composite Gaussian job
Message-Id: <-48818-130612101602-21298-ErhtLqpQ3RUhTY96KsJ1Tg-*-server.ccl.net>
X-Original-From: "Amir  Babalhavaeji" <ababalha*o*chem.utoronto.ca>
Date: Wed, 12 Jun 2013 10:16:00 -0400


Sent to CCL by: "Amir  Babalhavaeji" [ababalha * chem.utoronto.ca]
Hello CCL members,

I am trying to restart a CBS-QB3 composite job from the checkpoint file, but 
Gaussian 09 immediately terminates, complaining about inconsistency between 
IndI and NBasI (which I do not know what exactly are!). This is a a part of 
the output:

------
SCF restart from the checkpoint file:  filename.chk
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 
deg.
 Initial guess orbital symmetries:
 Logic error in ReDoC1: IndI= 684 but NBasI= 828.
------

The following was used in the restart input file:

------
# cbs-qb3 guess=tcheck geom=allcheck
------

I found a similar problem in old CCL archives but no one had offered a work-
around at that time!

Any comment would be highly appreciated,

Regards,

Amir

------------------------------------------------------
Amirhossein Babalhavaeji

PhD Student
Prof. Woolley Lab
Department of Chemistry
University of Toronto
80 St. George Street | Toronto | Ontario M5S 3H6
Canada


From owner-chemistry@ccl.net Wed Jun 12 13:59:00 2013
From: "Shinaj KR shinaj]=[iisertvm.ac.in" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL: Dissociation energy
Message-Id: <-48819-130612133803-20757-f6k7x300kWBL/VGOOAIVdg%x%server.ccl.net>
X-Original-From: Shinaj KR <shinaj(-)iisertvm.ac.in>
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Date: Wed, 12 Jun 2013 23:07:52 +0530
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Sent to CCL by: Shinaj KR [shinaj]![iisertvm.ac.in]
--047d7bb04a622548dd04def8799a
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Hi all,
Could anyone help me out to find *dissociation energy* (DE, kJ/mol) from
the BCP data and the molecular graphs which were obtained using *AIM2000.*

Thank you in advance
shinaj

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<div><br></div>Hi all,=A0<div>Could anyone help me out to find <b>dissociat=
ion energy</b> (DE, kJ/mol) from the BCP data and the molecular graphs whic=
h were obtained using <b>AIM2000.</b></div><div><br></div><div>Thank you in=
 advance</div>

<div>shinaj</div><div></div>

--047d7bb04a622548dd04def8799a--


From owner-chemistry@ccl.net Wed Jun 12 16:25:01 2013
From: "Cina Foroutan-Nejad canyslopus/a\yahoo.co.uk" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: Dissociation energy
Message-Id: <-48820-130612162406-26084-/W6zokgh1+wZ8/FT8mSVJw(_)server.ccl.net>
X-Original-From: Cina Foroutan-Nejad <canyslopus^yahoo.co.uk>
Content-Type: multipart/alternative; boundary="-1712059246-1997832017-1371068638=:43361"
Date: Wed, 12 Jun 2013 21:23:58 +0100 (BST)
MIME-Version: 1.0


Sent to CCL by: Cina Foroutan-Nejad [canyslopus|yahoo.co.uk]
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Dear Shinaj,=0A=0AThere is no direct (one-to-one) relationship between char=
acteristics of (3,-1)CPs and bond energy. However, in some cases such as H-=
bonded complexes empirical relationships are suggested. You may start your =
survey by reading this paper:=0A=0AE. Espinosa, E. Molins, C. Lecomte, Chem=
. Phys. Lett. 285 (1998) 170.=0A=0A=0APlease bear this fact in your mind th=
at the paper describes a "local" relationship among a small group of molecu=
les for a particular type of bond, i.e. hydrogen bond. Accordingly, you can=
not generalize this model to "every-bond"/"every-molecule".=0AIf your syste=
ms are similar to molecules which are already studied you may use empirical=
 equations unless you must build your own "electron density-bond energy" mo=
del.=0A=0AGood luck,=0ACina=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=0ACina Foroutan-Nejad=0Ahttp://muni.academia.edu/CinaForout=
anNejad=A0=A0=A0=0A=0A=0A=0A________________________________=0A From: Shina=
j KR shinaj]=3D[iisertvm.ac.in <owner-chemistry~~ccl.net>=0ATo: "Foroutan-Ne=
jad, Cina " <canyslopus~~yahoo.co.uk> =0ASent: Wednesday, 12 June 20=
13, 19:37=0ASubject: CCL: Dissociation energy=0A =0A=0A=0A=0AHi all,=A0=0AC=
ould anyone help me out to find dissociation energy (DE, kJ/mol) from the B=
CP data and the molecular graphs which were obtained using AIM2000.=0A=0ATh=
ank you in advance=0Ashinaj
---1712059246-1997832017-1371068638=:43361
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:bo=
okman old style, new york, times, serif;font-size:12pt"><div style=3D"font-=
family: 'bookman old style', 'new york', times, serif; font-size: 12pt;"><s=
pan>Dear Shinaj,</span></div><div style=3D"font-family: 'bookman old style'=
, 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0); backgroun=
d-color: transparent; font-style: normal;"><span><br></span></div><div styl=
e=3D"font-family: 'bookman old style', 'new york', times, serif; font-size:=
 16px; color: rgb(0, 0, 0); background-color: transparent; font-style: norm=
al;"><span>There is no direct (one-to-one) relationship between characteris=
tics of (3,-1)CPs and bond energy. However, in some cases such as H-bonded =
complexes empirical relationships are suggested. You may start your survey =
by reading this paper:</span></div><div style=3D"font-family: 'bookman old =
style', 'new york', times, serif; font-size: 16px; color: rgb(0, 0, 0);
 background-color: transparent; font-style: normal;"><span><br></span></div=
><div style=3D"background-color: transparent;"><span>E. Espinosa, E. Molins=
, C. Lecomte, Chem. Phys. Lett. 285 (1998) 170.<br></span></div><div style=
=3D"background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; fo=
nt-family: 'bookman old style', 'new york', times, serif; font-style: norma=
l;"><span><br></span></div><div style=3D"background-color: transparent; col=
or: rgb(0, 0, 0); font-size: 16px; font-family: 'bookman old style', 'new y=
ork', times, serif; font-style: normal;"><span>Please bear this fact in you=
r mind that the paper describes a "local" relationship among a small group =
of molecules for a particular type of bond, i.e. hydrogen bond. Accordingly=
, you cannot generalize this model to "every-bond"/"every-molecule".</span>=
</div><div style=3D"background-color: transparent; color: rgb(0, 0, 0); fon=
t-size: 16px; font-family: 'bookman old style', 'new york', times, serif;
 font-style: normal;"><span>If your systems are similar to molecules which =
are already studied you may use empirical equations unless you must build y=
our own "electron density-bond energy" model.</span></div><div style=3D"bac=
kground-color: transparent; color: rgb(0, 0, 0); font-size: 16px; font-fami=
ly: 'bookman old style', 'new york', times, serif; font-style: normal;"><sp=
an><br></span></div><div style=3D"background-color: transparent; color: rgb=
(0, 0, 0); font-size: 16px; font-family: 'bookman old style', 'new york', t=
imes, serif; font-style: normal;"><span>Good luck,</span></div><div style=
=3D"background-color: transparent; color: rgb(0, 0, 0); font-size: 16px; fo=
nt-family: 'bookman old style', 'new york', times, serif; font-style: norma=
l;"><span>Cina</span></div><div style=3D"background-color: transparent; col=
or: rgb(0, 0, 0); font-size: 16px; font-family: 'bookman old style', 'new y=
ork', times, serif; font-style:
 normal;"><span>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D</span></div><div style=3D"background-color: transparent; color: rgb(0, =
0, 0); font-size: 16px; font-family: 'bookman old style', 'new york', times=
, serif; font-style: normal;"><span>Cina Foroutan-Nejad</span></div><div st=
yle=3D"background-color: transparent; color: rgb(0, 0, 0); font-size: 16px;=
 font-family: 'bookman old style', 'new york', times, serif; font-style: no=
rmal;"><span><a href=3D"http://muni.academia.edu/CinaForoutanNejad">http://=
muni.academia.edu/CinaForoutanNejad</a>&nbsp;&nbsp;&nbsp;</span></div><div =
style=3D"background-color: transparent; color: rgb(0, 0, 0); font-size: 16p=
x; font-family: 'bookman old style', 'new york', times, serif; font-style: =
normal;"><span><br></span></div><div style=3D"font-family: 'bookman old sty=
le', 'new york', times, serif; font-size: 12pt;"><br></div>  <div style=3D"=
font-family: 'bookman old style', 'new york', times, serif; font-size:
 12pt;"> <div style=3D"font-family: 'times new roman', 'new york', times, s=
erif; font-size: 12pt;"> <div dir=3D"ltr"> <hr size=3D"1">  <font size=3D"2=
" face=3D"Arial"> <b><span style=3D"font-weight:bold;">From:</span></b> Shi=
naj KR shinaj]=3D[iisertvm.ac.in &lt;owner-chemistry~~ccl.net&gt;<br> <b><sp=
an style=3D"font-weight: bold;">To:</span></b> "Foroutan-Nejad, Cina -id#47=
z-" &lt;canyslopus~~yahoo.co.uk&gt; <br> <b><span style=3D"font-weight: bold=
;">Sent:</span></b> Wednesday, 12 June 2013, 19:37<br> <b><span style=3D"fo=
nt-weight: bold;">Subject:</span></b> CCL: Dissociation energy<br> </font> =
</div> <div class=3D"y_msg_container"><br><div id=3D"yiv9179062018"><div><b=
r></div>Hi all,&nbsp;<div>Could anyone help me out to find <b>dissociation =
energy</b> (DE, kJ/mol) from the BCP data and the molecular graphs which we=
re obtained using <b>AIM2000.</b></div><div><br></div><div>Thank you in adv=
ance</div>=0A=0A<div>shinaj</div><div></div></div><br><br></div> </div> </d=
iv>  </div></body></html>
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