From owner-chemistry@ccl.net Mon May 25 01:12:01 2015
From: "Narges Masoumi nmasoumi*_*asu.edu" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian error #2070: Density matrix breaks symmetry, PCut= 1.00D-04
Message-Id: <-51395-150525004924-12328-N+VUxF7tiQkQYi11YMx0+A=server.ccl.net>
X-Original-From: "Narges  Masoumi" <nmasoumi]=[asu.edu>
Date: Mon, 25 May 2015 00:49:23 -0400


Sent to CCL by: "Narges  Masoumi" [nmasoumi{=}asu.edu]
I have a molecule with point group C1 or Cs. We want to keep in the D3h(planar) point group. I want to optimize this structure with point group D3h. Using Gaussian, I get the following error:

..
<S**2> of initial guess= 0.7500
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Rare condition: small coef for last iteration:  0.000D+00
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Rare condition: small coef for last iteration:  0.000D+00
 Problem detected with inexpensive integrals.
 Switching to full accuracy and repeating last cycle.
 Density matrix breaks symmetry, PCut= 1.00D-07
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut
..

Restarting incremental Fock formation.
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UHF) =  -558.509958814     A.U. after  129 cycles
             Convg  =    0.6359D-04             -V/T =  2.0040
             S**2   =   1.2492
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.2492,   after     0.9162
 Convergence failure -- run terminated.
 Error termination via Lnk1e in C:\G03W\l502.exe at Sun May 24 20:13:34 2015.
 Job cpu time:  0 days  0 hours  4 minutes  1.0 seconds.
 File lengths (MBytes):  RWF=     26 Int=      0 D2E=      0 Chk=      1 Scr=      1


and Gaussian stops after around 1 minute with error 2070. When I use Symmetry=None as an additional keyword, the calculation completes but the structure remains C1. Any ideas about how to resolve this problem?


From owner-chemistry@ccl.net Mon May 25 17:34:01 2015
From: "Tim Dudgeon tdudgeon.ml-.-gmail.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: Autodock in Windows
Message-Id: <-51396-150525164132-27390-jur/QJqXPeUpciokx2/TaA- -server.ccl.net>
X-Original-From: Tim Dudgeon <tdudgeon.ml*|*gmail.com>
Content-Type: multipart/alternative;
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Date: Mon, 25 May 2015 21:41:25 +0100
MIME-Version: 1.0


Sent to CCL by: Tim Dudgeon [tdudgeon.ml*gmail.com]
This is a multi-part message in MIME format.
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You'll need to say which version of Autodock you used, and give some 
info about the error you got.
Without that nobody can help you much.
And probably contacting Scripps might be more likely to get the info you 
need.

On 23/05/2015 06:48, Partha Sengupta anapspsmo,gmail.com wrote:
> Friends, I was unable to install and run Autodock in my Windows 7 
> platform 62 bit/32 bit. Please help stating the step wise installation 
> process and the process of running
> Partha.
>
> -- 
> Dr. Partha Sarathi Sengupta
> Associate Professor
> Vivekananda Mahavidyalaya, Burdwan


--------------070005080706040809090501
Content-Type: text/html; charset=utf-8
Content-Transfer-Encoding: 7bit

<html>
  <head>
    <meta content="text/html; charset=utf-8" http-equiv="Content-Type">
  </head>
  <body bgcolor="#FFFFFF" text="#000000">
    You'll need to say which version of Autodock you used, and give some
    info about the error you got.<br>
    Without that nobody can help you much.<br>
    And probably contacting Scripps might be more likely to get the info
    you need.<br>
    <br>
    <div class="moz-cite-prefix">On 23/05/2015 06:48, Partha Sengupta
      anapspsmo,gmail.com wrote:<br>
    </div>
    <blockquote
cite="mid:-id%2342s-51393-150523014810-13134-6cF3V+A+5MBq23gmBDOPdw^server.ccl.net"
      type="cite">
      <div dir="ltr"><span style="font-size:12.8000001907349px">Friends,
          I was unable to install and run Autodock in my Windows 7
          platform 62 bit/32 bit. Please help stating the step wise
          installation process and the process of running</span>
        <div><span style="font-size:12.8000001907349px">Partha.</span><br
            clear="all">
          <div><br>
          </div>
          -- <br>
          <div class="gmail_signature">Dr. Partha Sarathi Sengupta<br>
            Associate Professor<br>
            Vivekananda Mahavidyalaya, Burdwan</div>
        </div>
      </div>
    </blockquote>
    <br>
  </body>
</html>

--------------070005080706040809090501--


From owner-chemistry@ccl.net Mon May 25 18:09:01 2015
From: "Safiya Ess Amer amersaf85-.-yahoo.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Basis Sets IGLO-II and IGLO-III
Message-Id: <-51397-150525155253-8551-QNSjPFHTOevCmTcyLC0sdQ]![server.ccl.net>
X-Original-From: "Safiya Ess Amer" <amersaf85/./yahoo.com>
Date: Mon, 25 May 2015 15:52:51 -0400


Sent to CCL by: "Safiya Ess Amer" [amersaf85[#]yahoo.com]
Hi all
When I use Basis Sets IGLO-II and IGLO-III with GFprint keyword in G03W, I 
do not get same coefficients as one in EMLS web site. why?
 
IGLO-II basis set for H atom, from EMLS web site:

****
H     0 
S   3   1.00
     33.6444000              0.61200000E-02   
      5.0579600              0.45750000E-01   
      1.1468000              0.20572000       
S   1   1.00
      0.32114400             1.0000000        
S   1   1.00
      0.10130900             1.0000000        
P   1   1.00
      0.6500000              1.0000000        
****

> from output of Gaussian: (I did not copy all coefficients from output, only 
for first S shell)

      0.3364440000D+02  0.2537397018D-01
      0.5057960000D+01  0.1896828653D+00
      0.1146800000D+01  0.8529302525D+00


Safiya Amer
Graduate Student
amersaf85]^[yahoo.com