From owner-chemistry@ccl.net Sat Feb  9 01:14:00 2013
From: "Denis Kazakiewicz d.kazakiewicz(-)gmail.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: CDCl3 solvent gaussian
Message-Id: <-48200-130209010156-27754-3RpsV2yi+fftzOctASjPbg:+:server.ccl.net>
X-Original-From: "Denis  Kazakiewicz" <d.kazakiewicz###gmail.com>
Date: Sat, 9 Feb 2013 01:01:55 -0500


Sent to CCL by: "Denis  Kazakiewicz" [d.kazakiewicz=gmail.com]
Hello
Would you please help. I am stuck
Trying to calculate NMR spectra in gaussian.
How to add the effect of CDCl3 solution?


From owner-chemistry@ccl.net Sat Feb  9 02:24:00 2013
From: "Prof. Dr. N. Sekar nethi.sekar~!~gmail.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: CDCl3 solvent gaussian
Message-Id: <-48201-130209022134-23720-+gA8Eam0qFCSFnFgsNmH1Q^-^server.ccl.net>
X-Original-From: "Prof. Dr. N. Sekar" <nethi.sekar*_*gmail.com>
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Date: Sat, 9 Feb 2013 12:51:28 +0530
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Sent to CCL by: "Prof. Dr. N. Sekar" [nethi.sekar%a%gmail.com]
--20cf303ddba6462ce104d54586f5
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You may use any solvation model preferable PCM and choose the solvent CHCl3
which has similar properties as CDCl3.

On Sat, Feb 9, 2013 at 11:31 AM, Denis Kazakiewicz d.kazakiewicz(-)gmail.com
<owner-chemistry++ccl.net> wrote:

>
> Sent to CCL by: "Denis  Kazakiewicz" [d.kazakiewicz=gmail.com]
> Hello
> Would you please help. I am stuck
> Trying to calculate NMR spectra in gaussian.
> How to add the effect of CDCl3 solution?>
>
>


-- 
Thanks and regards

Prof. Dr. N. Sekar   CCol FSDC
Head, Department of Dyestuff Technology
Co-ordinator, UGC-CAS and Professor in Tinctorial Chemistry
Institute of Chemical Technology (formerly UDCT)
Matunga, Mumbai-400019

Mob +91-9867958452
n.sekar++ictmumbai.edu.in

website: http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116

--20cf303ddba6462ce104d54586f5
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You may use any solvation model preferable PCM and choose the solvent CHCl3=
 which has similar properties as CDCl3.<br><br><div class=3D"gmail_quote">O=
n Sat, Feb 9, 2013 at 11:31 AM, Denis Kazakiewicz d.kazakiewicz(-)<a href=
=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto=
:owner-chemistry++ccl.net" target=3D"_blank">owner-chemistry++ccl.net</a>&gt;=
</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;Denis =A0Kazakiewicz&quot; [d.kazakiewicz=3D<a href=
=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Hello<br>
Would you please help. I am stuck<br>
Trying to calculate NMR spectra in gaussian.<br>
How to add the effect of CDCl3 solution?<br>
<br>
<br>
<br>
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<br>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br><div>Thanks =
and regards<br><br>Prof. Dr. N. Sekar=A0=A0 CCol FSDC<br>Head, Department o=
f Dyestuff Technology</div><div>Co-ordinator, UGC-CAS and Professor in Tinc=
torial Chemistry<br>
Institute of Chemical Technology (formerly UDCT)<br>Matunga, Mumbai-400019<=
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=3D116" target=3D"_blank">http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=
=3D116</a></div>

--20cf303ddba6462ce104d54586f5--


From owner-chemistry@ccl.net Sat Feb  9 13:15:00 2013
From: "Denis Kazakiewicz d.kazakiewicz..gmail.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: CDCl3 solvent gaussian
Message-Id: <-48202-130209053232-18123-xjgjFhMcfDCqeif7H39hEg|-|server.ccl.net>
X-Original-From: Denis Kazakiewicz <d.kazakiewicz#,#gmail.com>
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Date: Sat, 09 Feb 2013 11:32:22 +0100
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Sent to CCL by: Denis Kazakiewicz [d.kazakiewicz===gmail.com]
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--------------010504000107040501040207
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Dear Professor Sekar
Thank you very much indeed :)

On 09.02.2013 08:21, Prof. Dr. N. Sekar nethi.sekar~!~gmail.com wrote:
> You may use any solvation model preferable PCM and choose the solvent 
> CHCl3 which has similar properties as CDCl3.
>
> On Sat, Feb 9, 2013 at 11:31 AM, Denis Kazakiewicz 
> d.kazakiewicz(-)gmail.com <http://gmail.com> <owner-chemistry%ccl.net 
> <mailto:owner-chemistry%ccl.net>> wrote:
>
>
>     Sent to CCL by: "Denis  Kazakiewicz" [d.kazakiewicz=gmail.com
>     <http://gmail.com>]
>     Hello
>     Would you please help. I am stuck
>     Trying to calculate NMR spectra in gaussian.
>     How to add the effect of CDCl3 solution?
>
>
>
>     -= This is automatically added to each message by the mailing
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>     http://server.ccl.net/chemistry/announcements/conferences/>
>
>
>
>
>
>
>
>
>
> -- 
> Thanks and regards
>
> Prof. Dr. N. Sekar   CCol FSDC
> Head, Department of Dyestuff Technology
> Co-ordinator, UGC-CAS and Professor in Tinctorial Chemistry
> Institute of Chemical Technology (formerly UDCT)
> Matunga, Mumbai-400019
>
> Mob +91-9867958452
> n.sekar%ictmumbai.edu.in <mailto:n.sekar%ictmumbai.edu.in>
> website: http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116


--------------010504000107040501040207
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    Dear Professor Sekar<br>
    Thank you very much indeed :)<br>
    <br>
    On 09.02.2013 08:21, Prof. Dr. N. Sekar nethi.sekar~!~gmail.com
    wrote:
    <blockquote
cite="mid:-id%23498-48201-130209022134-23720-RWGqRAIG1WGkf0t%2F0fFLBw^server.ccl.net"
      type="cite">You may use any solvation model preferable PCM and
      choose the solvent CHCl3 which has similar properties as CDCl3.<br>
      <br>
      <div class="gmail_quote">On Sat, Feb 9, 2013 at 11:31 AM, Denis
        Kazakiewicz d.kazakiewicz(-)<a moz-do-not-send="true"
          href="http://gmail.com">gmail.com</a> <span dir="ltr">&lt;<a
            moz-do-not-send="true" href="mailto:owner-chemistry%ccl.net"
            target="_blank">owner-chemistry%ccl.net</a>&gt;</span>
        wrote:<br>
        <blockquote class="gmail_quote" style="margin:0 0 0
          .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
          Sent to CCL by: "Denis &nbsp;Kazakiewicz" [d.kazakiewicz=<a
            moz-do-not-send="true" href="http://gmail.com"
            target="_blank">gmail.com</a>]<br>
          Hello<br>
          Would you please help. I am stuck<br>
          Trying to calculate NMR spectra in gaussian.<br>
          How to add the effect of CDCl3 solution?<br>
          <br>
          <br>
          <br<br<br=<br<br>
            <br>
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            </br<br></br<br=<br<br></blockquote>
      </div>
      <br>
      <br clear="all">
      <div><br>
      </div>
      -- <br>
      <div>Thanks and regards<br>
        <br>
        Prof. Dr. N. Sekar&nbsp;&nbsp; CCol FSDC<br>
        Head, Department of Dyestuff Technology</div>
      <div>Co-ordinator, UGC-CAS and Professor in Tinctorial Chemistry<br>
        Institute of Chemical Technology (formerly UDCT)<br>
        Matunga, Mumbai-400019<br>
        <br>
        Mob +91-9867958452<br>
        <a moz-do-not-send="true" href="mailto:n.sekar%ictmumbai.edu.in"
          target="_blank">n.sekar%ictmumbai.edu.in</a><br>
      </div>
      <div>&nbsp;</div>
      <div>website: <a moz-do-not-send="true"
          href="http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116"
          target="_blank">http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116</a></div>
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--------------010504000107040501040207--


From owner-chemistry@ccl.net Sat Feb  9 13:50:00 2013
From: "Daniel Chaves Claudino dclaudino###ufl.edu" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: BASNAM GAMESS Issue
Message-Id: <-48203-130209123929-10789-i6hblAIUo/8LHVSr8Jwh5Q- -server.ccl.net>
X-Original-From: "Daniel Chaves Claudino" <dclaudino:ufl.edu>
Date: Sat, 9 Feb 2013 12:39:26 -0500


Sent to CCL by: "Daniel Chaves Claudino" [dclaudino()ufl.edu]
Hello.
I'm trying to run the following input using GAMESS, but for some reason I 
don't understand, it does not work:

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP PP=READ mult=1 ISPHER=1 $END
 $STATPT OPTTOL=0.0001 NSTEP=20 $END
 $GUESS GUESS=HUCKEL $END
 $BASIS 
BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
Hatom,Hatom,Catom,Hatom,Hatom,Hatom. $END
 $DATA
Ni(CH3)2C2H4N2
C1

NICKEL      28.0     0.43576     0.43833     2.46695
NITROGEN     7.0     1.62246     0.83014     0.98008
NITROGEN     7.0    -0.79588    -0.23624     1.09788
CARBON       6.0     1.09991     0.46627    -0.40343
HYDROGEN     1.0     2.62248     0.53479     1.09322
CARBON       6.0    -0.32699    -0.18126    -0.33556
HYDROGEN     1.0    -1.77815     0.13119     1.12516
HYDROGEN     1.0     1.10840     1.34572    -1.11771
HYDROGEN     1.0    -1.08310     0.29823    -1.04438
CARBON       6.0    -0.97207    -0.05358     4.03815
HYDROGEN     1.0    -0.69776     0.18252     5.10578
HYDROGEN     1.0    -1.27725    -1.13061     4.16406
HYDROGEN     1.0    -2.00328     0.41129     4.01363
CARBON       6.0     1.85846     1.28407     3.99448
HYDROGEN     1.0     2.85489     1.72099     3.68307
HYDROGEN     1.0     2.27036     0.62578     4.82816
HYDROGEN     1.0     1.55295     2.14157     4.67926
$END

 $Niatom
SBKJC
 $END

 $Natom
N31 6
D 1
 1 0.913 1.0
 $END

 $Catom
N31 6
D 1
 1 0.626 1.0
 $END

 $Hatom
N31 6
 $END

 $ECP
Ni-ECP SBKJC
None for the other
 $END

The output shows:

INCORRECT DATA VALUE FOUND
 **** ERROR READING INPUT GROUP $BASIS    *****
 THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
 $DATA                                                                          
   X
 THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
  GBASIS    NGAUSS    NPFUNC    NDFUNC    NFFUNC    DIFFSP  
  DIFFS     POLAR     SPLIT2    SPLIT3    EXTFIL    BASNAM  
 SYNTAX ERROR FOUND IN YOUR $BASIS GROUP

I would really appreciate if someone could help me. 
Thanks in advance!

Daniel


From owner-chemistry@ccl.net Sat Feb  9 16:09:00 2013
From: "Denis Kazakiewicz d.kazakiewicz###gmail.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: Extract NMR data from Gaussian output
Message-Id: <-48204-130209160807-17210-nUbWYbG+otBbgDgCvY8d+A~~server.ccl.net>
X-Original-From: "Denis  Kazakiewicz" <d.kazakiewicz^gmail.com>
Date: Sat, 9 Feb 2013 16:08:06 -0500


Sent to CCL by: "Denis  Kazakiewicz" [d.kazakiewicz^_^gmail.com]
Hello
Would you please tell how to extract NMR data from gaussian .log output?
Desirably, it should be something like 'NMR summary' at GaussView. Unfortunately don't have access to GaussView
Denis


From owner-chemistry@ccl.net Sat Feb  9 16:44:01 2013
From: "Angelo Rossi angelo.raymond.rossi_._gmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: BASNAM GAMESS Issue
Message-Id: <-48205-130209160605-17135-Hn8UzV3N3uiBa2JvLbsOYA^^^server.ccl.net>
X-Original-From: Angelo Rossi <angelo.raymond.rossi__gmail.com>
Content-Type: multipart/alternative; boundary=089e01227bf8efe30c04d5510a80
Date: Sat, 9 Feb 2013 16:05:59 -0500
MIME-Version: 1.0


Sent to CCL by: Angelo Rossi [angelo.raymond.rossi{:}gmail.com]
--089e01227bf8efe30c04d5510a80
Content-Type: text/plain; charset=ISO-8859-1

Hello, try this:

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP PP=READ mult=1 ISPHER=1
$END
 $STATPT OPTTOL=0.0001 NSTEP=20 $END
 $GUESS GUESS=HUCKEL $END
 $BASIS
BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
Hatom,Hatom,Catom,Hatom,Hatom,Hatom $END
 $DATA
Ni(CH3)2C2H4N2
C1
NICKEL      28.0     0.43576     0.43833     2.46695
NITROGEN     7.0     1.62246     0.83014     0.98008
NITROGEN     7.0    -0.79588    -0.23624     1.09788
CARBON       6.0     1.09991     0.46627    -0.40343
HYDROGEN     1.0     2.62248     0.53479     1.09322
CARBON       6.0    -0.32699    -0.18126    -0.33556
HYDROGEN     1.0    -1.77815     0.13119     1.12516
HYDROGEN     1.0     1.10840     1.34572    -1.11771
HYDROGEN     1.0    -1.08310     0.29823    -1.04438
CARBON       6.0    -0.97207    -0.05358     4.03815
HYDROGEN     1.0    -0.69776     0.18252     5.10578
HYDROGEN     1.0    -1.27725    -1.13061     4.16406
HYDROGEN     1.0    -2.00328     0.41129     4.01363
CARBON       6.0     1.85846     1.28407     3.99448
HYDROGEN     1.0     2.85489     1.72099     3.68307
HYDROGEN     1.0     2.27036     0.62578     4.82816
HYDROGEN     1.0     1.55295     2.14157     4.67926
 $END

 $Niatom
SBKJC

 $END
 $Natom
N31 6
D 1; 1 0.913 1.0

 $END
 $Catom
N31 6
D 1; 1 0.626 1.0

 $END
 $Hatom
N31 6;

 $END
 $ECP
Ni-ECP SBKJC
N-ecp none
N-ecp none
C-ecp none
H-ecp none
C-ecp none
H-ecp none
H-ecp none
H-ecp none
C-ecp none
H-ecp none
H-ecp none
H-ecp none
C-ecp none
H-ecp none
H-ecp none
H-ecp none
 $END

Regards,

A. R. Rossi

--089e01227bf8efe30c04d5510a80
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Content-Transfer-Encoding: quoted-printable

Hello, try this:<br><br>=A0$CONTRL SCFTYP=3DRHF RUNTYP=3DOPTIMIZE DFTTYP=3D=
B3LYP PP=3DREAD mult=3D1 ISPHER=3D1 $END<br>=A0$STATPT OPTTOL=3D0.0001 NSTE=
P=3D20 $END<br>=A0$GUESS GUESS=3DHUCKEL $END<br>=A0$BASIS<br>BASNAM(1)=3DNi=
atom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,<br>

Hatom,Hatom,Catom,Hatom,Hatom,Hatom $END<br>=A0$DATA<br>Ni(CH3)2C2H4N2<br>C=
1<br>NICKEL=A0=A0=A0=A0=A0 28.0=A0=A0=A0=A0 0.43576=A0=A0=A0=A0 0.43833=A0=
=A0=A0=A0 2.46695<br>NITROGEN=A0=A0=A0=A0 7.0=A0=A0=A0=A0 1.62246=A0=A0=A0=
=A0 0.83014=A0=A0=A0=A0 0.98008<br>NITROGEN=A0=A0=A0=A0 7.0=A0=A0=A0 -0.795=
88=A0=A0=A0 -0.23624=A0=A0=A0=A0 1.09788<br>

CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0=A0 1.09991=A0=A0=A0=A0 0.46627=A0=A0=
=A0 -0.40343<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 2.62248=A0=A0=A0=A0 0.=
53479=A0=A0=A0=A0 1.09322<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0 -0.32699=
=A0=A0=A0 -0.18126=A0=A0=A0 -0.33556<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -=
1.77815=A0=A0=A0=A0 0.13119=A0=A0=A0=A0 1.12516<br>

HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 1.10840=A0=A0=A0=A0 1.34572=A0=A0=A0 -=
1.11771<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -1.08310=A0=A0=A0=A0 0.29823=
=A0=A0=A0 -1.04438<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0 -0.97207=A0=A0=
=A0 -0.05358=A0=A0=A0=A0 4.03815<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -0.69=
776=A0=A0=A0=A0 0.18252=A0=A0=A0=A0 5.10578<br>

HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -1.27725=A0=A0=A0 -1.13061=A0=A0=A0=A0 4.=
16406<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -2.00328=A0=A0=A0=A0 0.41129=A0=
=A0=A0=A0 4.01363<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0=A0 1.85846=A0=A0=
=A0=A0 1.28407=A0=A0=A0=A0 3.99448<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 =
2.85489=A0=A0=A0=A0 1.72099=A0=A0=A0=A0 3.68307<br>

HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 2.27036=A0=A0=A0=A0 0.62578=A0=A0=A0=
=A0 4.82816<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 1.55295=A0=A0=A0=A0 2.1=
4157=A0=A0=A0=A0 4.67926<br>=A0$END<br><br>=A0$Niatom<br>SBKJC<br><br>=A0$E=
ND<br>=A0$Natom<br>N31 6<br>D 1; 1 0.913 1.0<br><br>=A0$END<br>=A0$Catom<br=
>

N31 6<br>D 1; 1 0.626 1.0<br><br>=A0$END<br>=A0$Hatom<br>N31 6;<br><br>=A0$=
END<br>=A0$ECP<br>Ni-ECP SBKJC<br>N-ecp none<br>N-ecp none<br>C-ecp none<br=
>H-ecp none<br>C-ecp none<br>H-ecp none<br>H-ecp none<br>H-ecp none<br>C-ec=
p none<br>

H-ecp none<br>H-ecp none<br>H-ecp none<br>C-ecp none<br>H-ecp none<br>H-ecp=
 none<br>H-ecp none<br>=A0$END<br><br>Regards,<br><br>A. R. Rossi<br>

--089e01227bf8efe30c04d5510a80--


From owner-chemistry@ccl.net Sat Feb  9 17:19:01 2013
From: "Ambrish K. Srivastava ambrishphysics\a/gmail.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL: regarding optimized geometry in G09
Message-Id: <-48206-130209162200-29723-uwJjxEtvE2mKvXIJ7Xrolw/./server.ccl.net>
X-Original-From: "Ambrish K. Srivastava" <ambrishphysics]_[gmail.com>
Date: Sat, 9 Feb 2013 16:21:59 -0500


Sent to CCL by: "Ambrish K. Srivastava" [ambrishphysics|*|gmail.com]
Dear all,
I had tried to optimize the geometry of dimeric complex of a cluster X by introducing a single bond i.e. X-X. I got all real frequencies but confused with optimized geometry. The trouble is that : when i visualize .log file, i see that bond between X is removed but .chk file shows X-X bond. I am unable to conclude whether two X will be bonded or not. 

Can anybody please suggest what to do and how to do? which one is reliable? Why this happened?

Million thanks in advance!

Ambrish K Srivastava


From owner-chemistry@ccl.net Sat Feb  9 20:04:00 2013
From: "William Abarca abarca.will ~~ gmail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: Extract NMR data from Gaussian output
Message-Id: <-48207-130209200243-18321-YaPvwcgYUwnO96o2pdInLA]~[server.ccl.net>
X-Original-From: William Abarca <abarca.will : gmail.com>
Content-Type: multipart/alternative; boundary=0050450170682c96d704d5545920
Date: Sat, 9 Feb 2013 19:02:16 -0600
MIME-Version: 1.0


Sent to CCL by: William Abarca [abarca.will : gmail.com]
--0050450170682c96d704d5545920
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Have you tried Gabedit?
It is free: http://gabedit.sourceforge.net/


On Sat, Feb 9, 2013 at 3:08 PM, Denis Kazakiewicz d.kazakiewicz###gmail.com
<owner-chemistry_-_ccl.net> wrote:

>
> Sent to CCL by: "Denis  Kazakiewicz" [d.kazakiewicz^_^gmail.com]
> Hello
> Would you please tell how to extract NMR data from gaussian .log output?
> Desirably, it should be something like 'NMR summary' at GaussView.
> Unfortunately don't have access to GaussView
> Denis
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>


--=20
*William E. Abarca-Menj=EDvar
Physics student
Faculty of Natural Sciences and Mathematics
University of El Salvador**
***

--0050450170682c96d704d5545920
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><font color=3D"#0000ff"><font face=3D"verdana,sans-serif">=
Have you tried Gabedit?=A0</font></font><div><font color=3D"#0000ff"><font =
face=3D"verdana,sans-serif">It is free: <a href=3D"http://gabedit.sourcefor=
ge.net/">http://gabedit.sourceforge.net/</a><br>

</font></font><div class=3D"gmail_extra"><br><br><div class=3D"gmail_quote"=
>On Sat, Feb 9, 2013 at 3:08 PM, Denis Kazakiewicz d.kazakiewicz###<a href=
=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto=
:owner-chemistry_-_ccl.net" target=3D"_blank">owner-chemistry_-_ccl.net</a>&gt;=
</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-=
left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;p=
adding-left:1ex"><br>
Sent to CCL by: &quot;Denis =A0Kazakiewicz&quot; [d.kazakiewicz^_^<a href=
=3D"http://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Hello<br>
Would you please tell how to extract NMR data from gaussian .log output?<br=
>
Desirably, it should be something like &#39;NMR summary&#39; at GaussView. =
Unfortunately don&#39;t have access to GaussView<br>
Denis<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
<br<br=<br<br>
<br>
E-mail to subscribers: <a href=3D"mailto:CHEMISTRY_-_ccl.net">CHEMISTRY_-_ccl.n=
et</a> or use:<br>
=A0 =A0 =A0 <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" tar=
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=A0 =A0 =A0 <a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">h=
ttp://www.ccl.net/spammers.txt</a><br>
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t=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br>
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<br>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br><i><font col=
or=3D"#0b5394"><b>William E. Abarca-Menj=EDvar</b><br></font><span style=3D=
"background-color:rgb(255,255,255)"><font color=3D"#0000ff">Physics student=
<br></font></span><font color=3D"#666666">Faculty of Natural Sciences and M=
athematics <br>

University of El Salvador</font></i><i><font color=3D"#666666"><br></font><=
/i><i></i><br>
</div></div></div>

--0050450170682c96d704d5545920--


From owner-chemistry@ccl.net Sat Feb  9 20:38:01 2013
From: "Salter-Duke, Brian James - brian.james.duke*gmail.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: BASNAM GAMESS Issue
Message-Id: <-48208-130209155505-16780-/SX2GUFB/3niVM8nNAhSjQ[*]server.ccl.net>
X-Original-From: "Salter-Duke, Brian James -" <brian.james.duke-.-gmail.com>
Content-Disposition: inline
Content-Type: text/plain; charset=us-ascii
Date: Sun, 10 Feb 2013 07:54:50 +1100
MIME-Version: 1.0


Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke\a/gmail.com]
There are several errors as detailed below:-

On Sat, Feb 09, 2013 at 12:39:26PM -0500, Daniel Chaves Claudino dclaudino###ufl.edu wrote:
> 
> Sent to CCL by: "Daniel Chaves Claudino" [dclaudino()ufl.edu]
> Hello.
> I'm trying to run the following input using GAMESS, but for some reason I 
> don't understand, it does not work:
> 
>  $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP PP=READ mult=1 ISPHER=1 $END
>  $STATPT OPTTOL=0.0001 NSTEP=20 $END
>  $GUESS GUESS=HUCKEL $END
>  $BASIS 
> BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
> Hatom,Hatom,Catom,Hatom,Hatom,Hatom. $END

                                     ^  remove that full-stop

When I ran your data it found that specifically, not the error you got.

>  $DATA
> Ni(CH3)2C2H4N2
> C1
>
remove the blank line after C1 - blank lines not after C1 - only other
symmetry. 
> NICKEL      28.0     0.43576     0.43833     2.46695
> NITROGEN     7.0     1.62246     0.83014     0.98008
> NITROGEN     7.0    -0.79588    -0.23624     1.09788
> CARBON       6.0     1.09991     0.46627    -0.40343
> HYDROGEN     1.0     2.62248     0.53479     1.09322
> CARBON       6.0    -0.32699    -0.18126    -0.33556
> HYDROGEN     1.0    -1.77815     0.13119     1.12516
> HYDROGEN     1.0     1.10840     1.34572    -1.11771
> HYDROGEN     1.0    -1.08310     0.29823    -1.04438
> CARBON       6.0    -0.97207    -0.05358     4.03815
> HYDROGEN     1.0    -0.69776     0.18252     5.10578
> HYDROGEN     1.0    -1.27725    -1.13061     4.16406
> HYDROGEN     1.0    -2.00328     0.41129     4.01363
> CARBON       6.0     1.85846     1.28407     3.99448
> HYDROGEN     1.0     2.85489     1.72099     3.68307
> HYDROGEN     1.0     2.27036     0.62578     4.82816
> HYDROGEN     1.0     1.55295     2.14157     4.67926
> $END

add space before $END
> 
>  $Niatom
> SBKJC

balnk line needed before $END here and in the others.

>  $END
> 
>  $Natom
> N31 6
> D 1
>  1 0.913 1.0
>  $END
> 
>  $Catom
> N31 6
> D 1
>  1 0.626 1.0
>  $END
> 
>  $Hatom
> N31 6
>  $END
> 
>  $ECP
> Ni-ECP SBKJC
> None for the other

What do you mean by "None for the other" - just blank?

Have fun.

Brian.

>  $END
> 
> The output shows:
> 
> INCORRECT DATA VALUE FOUND
>  **** ERROR READING INPUT GROUP $BASIS    *****
>  THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
>  $DATA                                                                          
>    X
>  THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
>   GBASIS    NGAUSS    NPFUNC    NDFUNC    NFFUNC    DIFFSP  
>   DIFFS     POLAR     SPLIT2    SPLIT3    EXTFIL    BASNAM  
>  SYNTAX ERROR FOUND IN YOUR $BASIS GROUP
> 
> I would really appreciate if someone could help me. 
> Thanks in advance!
> 
> Daniel> 

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke~~monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia


From owner-chemistry@ccl.net Sat Feb  9 22:58:00 2013
From: "Daniel Chaves Claudino dclaudino!=!ufl.edu" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: BASNAM GAMESS Issue
Message-Id: <-48209-130209225713-16638-oB4mxsLHohZUVKDDCjYRGw() server.ccl.net>
X-Original-From: "Daniel Chaves Claudino" <dclaudino**ufl.edu>
Date: Sat, 9 Feb 2013 22:57:10 -0500


Sent to CCL by: "Daniel Chaves Claudino" [dclaudino!=!ufl.edu]
Hello.
It finally worked.
Thank you so much.
Best,

Daniel


> "Angelo Rossi angelo.raymond.rossi_._gmail.com"  wrote:
> 
> Sent to CCL by: Angelo Rossi [angelo.raymond.rossi{:}gmail.com]
> --089e01227bf8efe30c04d5510a80
> Content-Type: text/plain; charset=ISO-8859-1
> 
> Hello, try this:
> 
>  $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP PP=READ mult=1 ISPHER=1
> $END
>  $STATPT OPTTOL=0.0001 NSTEP=20 $END
>  $GUESS GUESS=HUCKEL $END
>  $BASIS
> BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
> Hatom,Hatom,Catom,Hatom,Hatom,Hatom $END
>  $DATA
> Ni(CH3)2C2H4N2
> C1
> NICKEL      28.0     0.43576     0.43833     2.46695
> NITROGEN     7.0     1.62246     0.83014     0.98008
> NITROGEN     7.0    -0.79588    -0.23624     1.09788
> CARBON       6.0     1.09991     0.46627    -0.40343
> HYDROGEN     1.0     2.62248     0.53479     1.09322
> CARBON       6.0    -0.32699    -0.18126    -0.33556
> HYDROGEN     1.0    -1.77815     0.13119     1.12516
> HYDROGEN     1.0     1.10840     1.34572    -1.11771
> HYDROGEN     1.0    -1.08310     0.29823    -1.04438
> CARBON       6.0    -0.97207    -0.05358     4.03815
> HYDROGEN     1.0    -0.69776     0.18252     5.10578
> HYDROGEN     1.0    -1.27725    -1.13061     4.16406
> HYDROGEN     1.0    -2.00328     0.41129     4.01363
> CARBON       6.0     1.85846     1.28407     3.99448
> HYDROGEN     1.0     2.85489     1.72099     3.68307
> HYDROGEN     1.0     2.27036     0.62578     4.82816
> HYDROGEN     1.0     1.55295     2.14157     4.67926
>  $END
> 
>  $Niatom
> SBKJC
> 
>  $END
>  $Natom
> N31 6
> D 1; 1 0.913 1.0
> 
>  $END
>  $Catom
> N31 6
> D 1; 1 0.626 1.0
> 
>  $END
>  $Hatom
> N31 6;
> 
>  $END
>  $ECP
> Ni-ECP SBKJC
> N-ecp none
> N-ecp none
> C-ecp none
> H-ecp none
> C-ecp none
> H-ecp none
> H-ecp none
> H-ecp none
> C-ecp none
> H-ecp none
> H-ecp none
> H-ecp none
> C-ecp none
> H-ecp none
> H-ecp none
> H-ecp none
>  $END
> 
> Regards,
> 
> A. R. Rossi
> 
> --089e01227bf8efe30c04d5510a80
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: quoted-printable
> 
> Hello, try this:<br><br>=A0$CONTRL SCFTYP=3DRHF RUNTYP=3DOPTIMIZE DFTTYP=3D=
> B3LYP PP=3DREAD mult=3D1 ISPHER=3D1 $END<br>=A0$STATPT OPTTOL=3D0.0001 NSTE=
> P=3D20 $END<br>=A0$GUESS GUESS=3DHUCKEL $END<br>=A0$BASIS<br>BASNAM(1)=3DNi=
> atom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,<br>
> 
> Hatom,Hatom,Catom,Hatom,Hatom,Hatom $END<br>=A0$DATA<br>Ni(CH3)2C2H4N2<br>C=
> 1<br>NICKEL=A0=A0=A0=A0=A0 28.0=A0=A0=A0=A0 0.43576=A0=A0=A0=A0 0.43833=A0=
> =A0=A0=A0 2.46695<br>NITROGEN=A0=A0=A0=A0 7.0=A0=A0=A0=A0 1.62246=A0=A0=A0=
> =A0 0.83014=A0=A0=A0=A0 0.98008<br>NITROGEN=A0=A0=A0=A0 7.0=A0=A0=A0 -0.795=
> 88=A0=A0=A0 -0.23624=A0=A0=A0=A0 1.09788<br>
> 
> CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0=A0 1.09991=A0=A0=A0=A0 0.46627=A0=A0=
> =A0 -0.40343<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 2.62248=A0=A0=A0=A0 0.=
> 53479=A0=A0=A0=A0 1.09322<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0 -0.32699=
> =A0=A0=A0 -0.18126=A0=A0=A0 -0.33556<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -=
> 1.77815=A0=A0=A0=A0 0.13119=A0=A0=A0=A0 1.12516<br>
> 
> HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 1.10840=A0=A0=A0=A0 1.34572=A0=A0=A0 -=
> 1.11771<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -1.08310=A0=A0=A0=A0 0.29823=
> =A0=A0=A0 -1.04438<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0 -0.97207=A0=A0=
> =A0 -0.05358=A0=A0=A0=A0 4.03815<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -0.69=
> 776=A0=A0=A0=A0 0.18252=A0=A0=A0=A0 5.10578<br>
> 
> HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -1.27725=A0=A0=A0 -1.13061=A0=A0=A0=A0 4.=
> 16406<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0 -2.00328=A0=A0=A0=A0 0.41129=A0=
> =A0=A0=A0 4.01363<br>CARBON=A0=A0=A0=A0=A0=A0 6.0=A0=A0=A0=A0 1.85846=A0=A0=
> =A0=A0 1.28407=A0=A0=A0=A0 3.99448<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 =
> 2.85489=A0=A0=A0=A0 1.72099=A0=A0=A0=A0 3.68307<br>
> 
> HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 2.27036=A0=A0=A0=A0 0.62578=A0=A0=A0=
> =A0 4.82816<br>HYDROGEN=A0=A0=A0=A0 1.0=A0=A0=A0=A0 1.55295=A0=A0=A0=A0 2.1=
> 4157=A0=A0=A0=A0 4.67926<br>=A0$END<br><br>=A0$Niatom<br>SBKJC<br><br>=A0$E=
> ND<br>=A0$Natom<br>N31 6<br>D 1; 1 0.913 1.0<br><br>=A0$END<br>=A0$Catom<br=
> >
> 
> N31 6<br>D 1; 1 0.626 1.0<br><br>=A0$END<br>=A0$Hatom<br>N31 6;<br><br>=A0$=
> END<br>=A0$ECP<br>Ni-ECP SBKJC<br>N-ecp none<br>N-ecp none<br>C-ecp none<br=
> >H-ecp none<br>C-ecp none<br>H-ecp none<br>H-ecp none<br>H-ecp none<br>C-ec=
> p none<br>
> 
> H-ecp none<br>H-ecp none<br>H-ecp none<br>C-ecp none<br>H-ecp none<br>H-ecp=
>  none<br>H-ecp none<br>=A0$END<br><br>Regards,<br><br>A. R. Rossi<br>
> 
> --089e01227bf8efe30c04d5510a80--
> 
>


From owner-chemistry@ccl.net Sat Feb  9 23:33:00 2013
From: "Daniel Chaves Claudino dclaudino(!)ufl.edu" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL: BASNAM GAMESS Issue
Message-Id: <-48210-130209230047-17618-ZlLG8+3i/zkcc2q/4Rt7GQ.:.server.ccl.net>
X-Original-From: "Daniel Chaves Claudino" <dclaudino,ufl.edu>
Date: Sat, 9 Feb 2013 23:00:46 -0500


Sent to CCL by: "Daniel Chaves Claudino" [dclaudino,+,ufl.edu]
Now I understand what I was doing wrong.
Thanks for your time.
Best,

Daniel


> "Salter-Duke, Brian James - brian.james.duke*gmail.com"  wrote:
> 
> Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke\a/gmail.com]
> There are several errors as detailed below:-
> 
> On Sat, Feb 09, 2013 at 12:39:26PM -0500, Daniel Chaves Claudino 
dclaudino###ufl.edu wrote:
> > 
> > Sent to CCL by: "Daniel Chaves Claudino" [dclaudino()ufl.edu]
> > Hello.
> > I'm trying to run the following input using GAMESS, but for some reason I 
> > don't understand, it does not work:
> > 
> >  $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP PP=READ mult=1 ISPHER=1 
$END
> >  $STATPT OPTTOL=0.0001 NSTEP=20 $END
> >  $GUESS GUESS=HUCKEL $END
> >  $BASIS 
> > 
BASNAM(1)=Niatom,Natom,Natom,Catom,Hatom,Catom,Hatom,Hatom,Hatom,Catom,Hatom,
> > Hatom,Hatom,Catom,Hatom,Hatom,Hatom. $END
> 
>                                      ^  remove that full-stop
> 
> When I ran your data it found that specifically, not the error you got.
> 
> >  $DATA
> > Ni(CH3)2C2H4N2
> > C1
> >
> remove the blank line after C1 - blank lines not after C1 - only other
> symmetry. 
> > NICKEL      28.0     0.43576     0.43833     2.46695
> > NITROGEN     7.0     1.62246     0.83014     0.98008
> > NITROGEN     7.0    -0.79588    -0.23624     1.09788
> > CARBON       6.0     1.09991     0.46627    -0.40343
> > HYDROGEN     1.0     2.62248     0.53479     1.09322
> > CARBON       6.0    -0.32699    -0.18126    -0.33556
> > HYDROGEN     1.0    -1.77815     0.13119     1.12516
> > HYDROGEN     1.0     1.10840     1.34572    -1.11771
> > HYDROGEN     1.0    -1.08310     0.29823    -1.04438
> > CARBON       6.0    -0.97207    -0.05358     4.03815
> > HYDROGEN     1.0    -0.69776     0.18252     5.10578
> > HYDROGEN     1.0    -1.27725    -1.13061     4.16406
> > HYDROGEN     1.0    -2.00328     0.41129     4.01363
> > CARBON       6.0     1.85846     1.28407     3.99448
> > HYDROGEN     1.0     2.85489     1.72099     3.68307
> > HYDROGEN     1.0     2.27036     0.62578     4.82816
> > HYDROGEN     1.0     1.55295     2.14157     4.67926
> > $END
> 
> add space before $END
> > 
> >  $Niatom
> > SBKJC
> 
> balnk line needed before $END here and in the others.
> 
> >  $END
> > 
> >  $Natom
> > N31 6
> > D 1
> >  1 0.913 1.0
> >  $END
> > 
> >  $Catom
> > N31 6
> > D 1
> >  1 0.626 1.0
> >  $END
> > 
> >  $Hatom
> > N31 6
> >  $END
> > 
> >  $ECP
> > Ni-ECP SBKJC
> > None for the other
> 
> What do you mean by "None for the other" - just blank?
> 
> Have fun.
> 
> Brian.
> 
> >  $END
> > 
> > The output shows:
> > 
> > INCORRECT DATA VALUE FOUND
> >  **** ERROR READING INPUT GROUP $BASIS    *****
> >  THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
> >  $DATA                                                                          
> >    X
> >  THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
> >   GBASIS    NGAUSS    NPFUNC    NDFUNC    NFFUNC    DIFFSP  
> >   DIFFS     POLAR     SPLIT2    SPLIT3    EXTFIL    BASNAM  
> >  SYNTAX ERROR FOUND IN YOUR $BASIS GROUP
> > 
> > I would really appreciate if someone could help me. 
> > Thanks in advance!
> > 
> > Daniel> 
> 
> -- 
>    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke~~monash.edu
>                     Adjunct Associate Professor
>             Monash Institute of Pharmaceutical Sciences
>       Monash University Parkville Campus, VIC 3052, Australia
> 
>