From owner-chemistry@ccl.net Tue Mar 31 02:18:00 2009
From: "uzma Mahmood mehmoodchemist:-:gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: SPSS software
Message-Id: <-38976-090331010635-5040-vDpx8FKaL3zOS5txcu0HxQ++server.ccl.net>
X-Original-From: "uzma  Mahmood" <mehmoodchemist*gmail.com>
Date: Tue, 31 Mar 2009 01:06:32 -0400


Sent to CCL by: "uzma  Mahmood" [mehmoodchemist===gmail.com]
To 
dear ALl respected and concern person 

heloo, some one can help me regrading SPSS software
how i can find out the cross validation regression method in the Spss software i have v.17.0 because I am trying to apply this method for our date but not get the success for the exploration of the exact pattern 

thanks

Mehmood Chemist


From owner-chemistry@ccl.net Tue Mar 31 08:58:00 2009
From: "David Clark david.clark- -argentadiscovery.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: Monitors for CADD/molecular modelling
Message-Id: <-38977-090331074223-15630-G2JX8K8FaARCqplpaRFCnw . server.ccl.net>
X-Original-From: "David  Clark" <david.clark],[argentadiscovery.com>
Date: Tue, 31 Mar 2009 07:42:19 -0400


Sent to CCL by: "David  Clark" [david.clark|argentadiscovery.com]
Hi

I've got an ageing SGI CRT display that may be coming to the end of its life.

Can anyone suggest a modern replacement (LCD) that would be suitable for CADD/modelling tasks including stereo-vision with Stereographics?

Many thanks
David


From owner-chemistry@ccl.net Tue Mar 31 09:33:00 2009
From: "Barbara Jagoda-Cwiklik barbara##fh.huji.ac.il" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL:G: Calculations methods
Message-Id: <-38978-090331080937-18278-Jvh4dLCZ2f9MUBYQXu6POw-$-server.ccl.net>
X-Original-From: Barbara Jagoda-Cwiklik <barbara*_*fh.huji.ac.il>
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Date: Tue, 31 Mar 2009 15:09:23 +0300
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Sent to CCL by: Barbara Jagoda-Cwiklik [barbara,+,fh.huji.ac.il]
On Mon, Mar 30, 2009 at 3:28 PM, noreya bestaoui
noreya.bestaoui#gmail.com <owner-chemistry###ccl.net> wrote:
> Please,
>  Can anyone tell me how to use the counterpoise keyword and other options in
>  z-matrix of water and dimer (charge=0), to calculate BSSE correction in
> G03 ? It will be greatly appreciated if someone could provide me with the
> z-matrix of the input file for this.
>  I want to calculate using counterpoise keyword in G03.

Dear Noreya Bestaoui,

I'm not sure whether I get correctly what you mean by "other options"
but I guess you want to calculate BSSE correction for water...water
system using Z-matrix, right?
The matrix for BSSE calculation for water dimer system looks as follows:

0 1 0 1  0 1
 o   0.0            0.0             0.0          1
 h   1 ho2                                         1
 h   1 ho3        2 hoh3                       1
 o   1 oo4        3 ooh4         2 dih4  0  2
 h   4 ho5        1 hoo5         2 dih5  0  2
 h   4 ho6        5 hoh6         1 dih6  0  2
       Variables:
ho2         0.966691
ho3         0.966733
hoh3        104.202
oo4         2.915601
ooh4        107.614
dih4        116.024
ho5         0.972918
hoo5          6.677
dih5       -118.428
ho6         0.964893
hoh6        104.367
dih6        174.920

Some details (what is what and why) might be found in Gaussian's manual:
http://www.gaussian.com/g_ur/k_counterpoise.htm

Good luck,
Basia

-- 
Barbara Jagoda-Cwiklik, Ph.D
The Fritz Haber Research Center for Molecular Dynamics
Institute of Chemistry
The Hebrew University of Jerusalem
Jerusalem, ISRAEL
e-mail: barbara###fh.huji.ac.il


From owner-chemistry@ccl.net Tue Mar 31 11:01:01 2009
From: "Philippe Carbonniere philippe.carbonniere.:.univ-pau.fr" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: ICCMSE 2009 symposium : Computational aspects of the modelling of vibrational properties
Message-Id: <-38979-090331105453-26372-1J0ATu9zCQCMGWp+EdaQ+g|-|server.ccl.net>
X-Original-From: Philippe Carbonniere <philippe.carbonniere_+_univ-pau.fr>
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Date: Tue, 31 Mar 2009 16:52:24 +0200
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Sent to CCL by: Philippe Carbonniere [philippe.carbonniere^-^univ-pau.fr]
"Computational aspects of the modelling of vibrational properties of 
gases, liquids and solids"

International symposium will be held in the conference: "Seventh 
International Conference of Computational Methods
in Sciences and Engineering" (http://www.iccmse.org/)

at Hotel Rodos Palace, Rodos, Crete, Greece. from September 29 to 
October 4, 2009.
Submission of the short abstract is welcome for interested persons.

Organizers : Philippe Carbonniere and Claude Pouchan, IPREM, Pau 
University, France
and
Mauro Causa, University "Federico II", Naples, Italy

Contact
philippe.carbonniere###univ-pau.fr

Scope :
Vibrational spectroscopy is a particularly powerful tool for 
non-destructive characterisation of molecular systems. Besides routine 
analysis in a wide range of domains (food science, archaeology, 
astrophysics, medicine),numerous applications in molecular science, such 
as speciation, conformational analysis, molecular design and reactivity 
monitoring, can be based on the modelling of vibrational effects.

In recent years computational chemistry provides powerful tools for the 
modelling of such properties in the gas, liquid and solid phase although 
anharmonicity, resonances, environmental and dynamic effects render the 
problem non-trivial.

Several computational aspects will be emphasised in the present 
symposium: the quality of the potential electronic surface, 
time-dependent and time-independent approaches to the study of 
vibration, the treatment of the condensed phases (solvent, surfaces and 
bulk), the computation of intensities and possible ways to overcome 
actual limitations due to the size of the treated systems.

The performance of modern methods will be critically reviewed and their 
relative merit.

-- 
Philippe Carbonnière, Maître de conférence
Institut Pluridisciplinaire de Recherche en Environnement et Matériaux (IPREM, UMR5254)
Laboratoire de Chimie Physique (LCP)
F-64000 Pau

Tel  : 00 33 5 59 40 78 58
Fax : 00 33 5 59 40 78 62


From owner-chemistry@ccl.net Tue Mar 31 12:04:01 2009
From: "Warren DeLano warren[]delsci.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: Monitors for CADD/molecular modelling
Message-Id: <-38980-090331112448-6539-mhmGvCWKb97lUG8JeArnAA,+,server.ccl.net>
X-Original-From: "Warren DeLano" <warren!^!delsci.com>
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Sent to CCL by: "Warren DeLano" [warren||delsci.com]
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David,=20

120 Hz LCDs don't yet have the driver support they need for OpenGL, but =
that may change sometime this quarter.

In the meantime, there's the Zalman ZM-M220W, which both PYMOL and VMD =
support.

See the February 13th news entry on http://www.pymol.org

about 3/4 of the way down.

Cheers,
Warren



-----Original Message-----
> From: owner-chemistry+warren=3D=3Ddelsci.com|*|ccl.net on behalf of David =
Clark david.clark- -argentadiscovery.com
Sent: Tue 3/31/2009 7:02 AM
To: Warren DeLano
Subject: CCL: Monitors for CADD/molecular modelling
=20

Sent to CCL by: "David  Clark" [david.clark|argentadiscovery.com]
Hi

I've got an ageing SGI CRT display that may be coming to the end of its =
life.

Can anyone suggest a modern replacement (LCD) that would be suitable for =
CADD/modelling tasks including stereo-vision with Stereographics?

Many thanks
David



-=3D This is automatically added to each message by the mailing script =
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From owner-chemistry@ccl.net Tue Mar 31 16:03:01 2009
From: "Andrei Leitao aleitao .. salud.unm.edu" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: Monitors for CADD/molecular modelling
Message-Id: <-38981-090331131245-30281-vZvWhOQx3glZfrQZuA3Gsw[a]server.ccl.net>
X-Original-From: "Andrei Leitao" <aleitao(a)salud.unm.edu>
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Date: Tue, 31 Mar 2009 10:09:43 -0600
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Sent to CCL by: "Andrei Leitao" [aleitao**salud.unm.edu]
 As far as I know, there is no LCD monitor which has so high frequency =
rate that allows you to see 3D. We tried to find a way to get the =
stereographics working in Sybyl. The best we got was a linux system (it =
may be Suse, Fedora, Ubuntu) with a really good graphics card that Tripos =
has on a list (http://www.tripos.com/index.php?family=3Dmodules,SimplePage,=
,,&page=3Dlinux_graphics_cards) and an old 'traditional' monitor, in which =
we had to play with the settings to get the best of the 3D cappability.
 I saw just one software that was able to use Zalman monitor (http://www.za=
lman.co.kr/ENG/Main.asp) to perform 3D operations:=20
 Best,
 Andrei




Andrei Leitao, PhD
Division of Biocomputing
Health Sciences Center
University of New Mexico
http://biocomp.health.unm.edu/
>>> "David Clark david.clark- -argentadiscovery.com" <owner-chemistry]-[ccl.n=
et> 3/31/2009 5:42 AM >>>

Sent to CCL by: "David  Clark" [david.clark|argentadiscovery.com]
Hi

I've got an ageing SGI CRT display that may be coming to the end of its =
life.

Can anyone suggest a modern replacement (LCD) that would be suitable for =
CADD/modelling tasks including stereo-vision with Stereographics?

Many thanks
David



-=3D This is automatically added to each message by the mailing script =
=3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_message=20=20

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From owner-chemistry@ccl.net Tue Mar 31 16:38:00 2009
From: "James Kubicki kubicki-#-geosc.psu.edu" <owner-chemistry__server.ccl.net>
To: CCL
Subject: CCL: VASP "box and lattice vector scale in POSCAR"
Message-Id: <-38982-090331140034-5565-K0H6fmH09svLzZmAjboa7w__server.ccl.net>
X-Original-From: James Kubicki <kubicki..geosc.psu.edu>
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Date: Tue, 31 Mar 2009 13:23:50 -0400
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Sent to CCL by: James Kubicki [kubicki!A!geosc.psu.edu]
--=====================_19529328==.ALT
Content-Type: text/plain; charset="us-ascii"; format=flowed

This is what I get for a 2x2x3 supercell of rutile.

O  Ti        #Generated by CAR2POSCAR
     1.00000000000000
    9.18800000000000      0.00000000000000      0.00000000000000
    0.00000000000000      9.18800000000000      0.00000000000000
    0.00000000000000      0.00000000000000      8.87700000000000
     48    24
Cartesian
    1.40024995800000      1.40024995800000      0.00000000000000 
              #O1        1
    3.19374990500000      3.19374990500000      0.00000000000000 
              #O2        2
    0.89674997300000      3.69724988900000      1.47950005500000 
              #O3        3
    3.69724988900000      0.89674997300000      1.47950005500000 
              #O4        4
    1.40024995800000      1.40024995800000      2.95900011100000 
              #O5        5
    3.19374990500000      3.19374990500000      2.95900011100000 
              #O6        6
    0.89674997300000      3.69724988900000      4.43849992800000 
              #O7        7
    3.69724988900000      0.89674997300000      4.43849992800000 
              #O8        8
    1.40024995800000      1.40024995800000      5.91800022100000 
              #O9        9
    3.19374990500000      3.19374990500000      5.91800022100000 
              #O10      10
    0.89674997300000      3.69724988900000      7.39750003800000 
              #O11      11
    3.69724988900000      0.89674997300000      7.39750003800000 
              #O12      12
    1.40024995800000      5.99424982100000      0.00000000000000 
              #O13      13
    3.19374990500000      7.78774976700000      0.00000000000000 
              #O14      14
    0.89674997300000      8.29125022900000      1.47950005500000 
              #O15      15
    3.69724988900000      5.49074983600000      1.47950005500000 
              #O16      16
    1.40024995800000      5.99424982100000      2.95900011100000 
              #O17      17
    3.19374990500000      7.78774976700000      2.95900011100000 
              #O18      18
    0.89674997300000      8.29125022900000      4.43849992800000 
              #O19      19
    3.69724988900000      5.49074983600000      4.43849992800000 
              #O20      20
    1.40024995800000      5.99424982100000      5.91800022100000 
              #O21      21
    3.19374990500000      7.78774976700000      5.91800022100000 
              #O22      22
    0.89674997300000      8.29125022900000      7.39750003800000 
              #O23      23
    3.69724988900000      5.49074983600000      7.39750003800000 
              #O24      24
    5.99424982100000      1.40024995800000      0.00000000000000 
              #O25      25
    7.78774976700000      3.19374990500000      0.00000000000000 
              #O26      26
    5.49074983600000      3.69724988900000      1.47950005500000 
              #O27      27
    8.29125022900000      0.89674997300000      1.47950005500000 
              #O28      28
    5.99424982100000      1.40024995800000      2.95900011100000 
              #O29      29
    7.78774976700000      3.19374990500000      2.95900011100000 
              #O30      30
    5.49074983600000      3.69724988900000      4.43849992800000 
              #O31      31
    8.29125022900000      0.89674997300000      4.43849992800000 
              #O32      32
    5.99424982100000      1.40024995800000      5.91800022100000 
              #O33      33
    7.78774976700000      3.19374990500000      5.91800022100000 
              #O34      34
    5.49074983600000      3.69724988900000      7.39750003800000 
              #O35      35
    8.29125022900000      0.89674997300000      7.39750003800000 
              #O36      36
    5.99424982100000      5.99424982100000      0.00000000000000 
              #O37      37
    7.78774976700000      7.78774976700000      0.00000000000000 
              #O38      38
    5.49074983600000      8.29125022900000      1.47950005500000 
              #O39      39
    8.29125022900000      5.49074983600000      1.47950005500000 
              #O40      40
    5.99424982100000      5.99424982100000      2.95900011100000 
              #O41      41
    7.78774976700000      7.78774976700000      2.95900011100000 
              #O42      42
    5.49074983600000      8.29125022900000      4.43849992800000 
              #O43      43
    8.29125022900000      5.49074983600000      4.43849992800000 
              #O44      44
    5.99424982100000      5.99424982100000      5.91800022100000 
              #O45      45
    7.78774976700000      7.78774976700000      5.91800022100000 
              #O46      46
    5.49074983600000      8.29125022900000      7.39750003800000 
              #O47      47
    8.29125022900000      5.49074983600000      7.39750003800000 
              #O48      48
    0.00000000000000      0.00000000000000      0.00000000000000 
              #Ti1      49
    2.29699993100000      2.29699993100000      1.47950005500000 
              #Ti2      50
    0.00000000000000      0.00000000000000      2.95900011100000 
              #Ti3      51
    2.29699993100000      2.29699993100000      4.43849992800000 
              #Ti4      52
    0.00000000000000      0.00000000000000      5.91800022100000 
              #Ti5      53
    2.29699993100000      2.29699993100000      7.39750003800000 
              #Ti6      54
    0.00000000000000      4.59399986300000      0.00000000000000 
              #Ti7      55
    2.29699993100000      6.89099979400000      1.47950005500000 
              #Ti8      56
    0.00000000000000      4.59399986300000      2.95900011100000 
              #Ti9      57
    2.29699993100000      6.89099979400000      4.43849992800000 
              #Ti10     58
    0.00000000000000      4.59399986300000      5.91800022100000 
              #Ti11     59
    2.29699993100000      6.89099979400000      7.39750003800000 
              #Ti12     60
    4.59399986300000      0.00000000000000      0.00000000000000 
              #Ti13     61
    6.89099979400000      2.29699993100000      1.47950005500000 
              #Ti14     62
    4.59399986300000      0.00000000000000      2.95900011100000 
              #Ti15     63
    6.89099979400000      2.29699993100000      4.43849992800000 
              #Ti16     64
    4.59399986300000      0.00000000000000      5.91800022100000 
              #Ti17     65
    6.89099979400000      2.29699993100000      7.39750003800000 
              #Ti18     66
    4.59399986300000      4.59399986300000      0.00000000000000 
              #Ti19     67
    6.89099979400000      6.89099979400000      1.47950005500000 
              #Ti20     68
    4.59399986300000      4.59399986300000      2.95900011100000 
              #Ti21     69
    6.89099979400000      6.89099979400000      4.43849992800000 
              #Ti22     70
    4.59399986300000      4.59399986300000      5.91800022100000 
              #Ti23     71
    6.89099979400000      6.89099979400000      7.39750003800000 
              #Ti24     72



At 07:58 AM 3/27/2009, you wrote:
>Dear CCL Subscribers,
>
>I am trying to simulate rutile crystal. The box size for the crystal 
>has set as given below:
>O Ti
>1.000000000000
>16.66900000000 0.00000000000 0.000000000000
>0.000000000000 10.50300000000 0.000000000000
>0.000000000000 0.000000000000 10.52300000000
>48 24
>Cartesian
>0.189999997616 1.621000051498 -3.956000089645
>-0.256999999285 -1.625000000000 1.985999941826
>.
>.
>.
>The output I get in OUTCAR shows molecule broken in four small cubes 
>separated with gap even at zero number trajectory. It seems to me 
>that the BOX settings are not correct but it could be some other 
>problem too. I centered the crystal's coordinates and larger box 
>sizes but result were same.
>
>Any help to solve this problem would be of great help for me.
>
>Regards,
>
>Saurabh
>
>
>Saurabh Agrawal,
>PhD Student,
>Department of Chemical and Bioprocess Engineering,
>UCD, Belfield,
>Dublin-4, Ireland

James D. Kubicki
335 Deike Bldg.
Dept. of Geosciences
The Pennsylvania State University
University Park, PA 16802
814-865-3951
814-863-7823 (Fax)  
--=====================_19529328==.ALT
Content-Type: text/html; charset="us-ascii"

<html>
<body>
<font size=3>This is what I get for a 2x2x3 supercell of rutile.<br><br>
O&nbsp; Ti&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; #Generated by
CAR2POSCAR<br>
&nbsp;&nbsp;&nbsp; 1.00000000000000<br>
&nbsp;&nbsp; 9.18800000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00000000000000<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
9.18800000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00000000000000<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.87700000000000<br>
&nbsp;&nbsp;&nbsp; 48&nbsp;&nbsp;&nbsp; 24<br>
Cartesian<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 7<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O10&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O11&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 11<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 12<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O13&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 13<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O14&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 14<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O15&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 15<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O16&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 16<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O17&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 17<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O18&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 18<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O19&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 19<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O20&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 20<br>
&nbsp;&nbsp; 1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O21&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 21<br>
&nbsp;&nbsp; 3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O22&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 22<br>
&nbsp;&nbsp; 0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O23&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 23<br>
&nbsp;&nbsp; 3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O24&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 24<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O25&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 25<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O26&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 26<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O27&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 27<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O28&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 28<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O29&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 29<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O30&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 30<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O31&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 31<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O32&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 32<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.40024995800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O33&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 33<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.19374990500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O34&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 34<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3.69724988900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O35&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 35<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.89674997300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O36&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 36<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O37&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 37<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O38&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 38<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O39&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 39<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O40&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 40<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O41&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 41<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O42&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 42<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O43&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 43<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O44&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 44<br>
&nbsp;&nbsp; 5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.99424982100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O45&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 45<br>
&nbsp;&nbsp; 7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.78774976700000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O46&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 46<br>
&nbsp;&nbsp; 5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O47&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 47<br>
&nbsp;&nbsp; 8.29125022900000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.49074983600000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#O48&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 48<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 49<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 50<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 51<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 52<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 53<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 54<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 55<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 56<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 57<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti10&nbsp;&nbsp;&nbsp;&nbsp; 58<br>
&nbsp;&nbsp; 0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti11&nbsp;&nbsp;&nbsp;&nbsp; 59<br>
&nbsp;&nbsp; 2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti12&nbsp;&nbsp;&nbsp;&nbsp; 60<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti13&nbsp;&nbsp;&nbsp;&nbsp; 61<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti14&nbsp;&nbsp;&nbsp;&nbsp; 62<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti15&nbsp;&nbsp;&nbsp;&nbsp; 63<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti16&nbsp;&nbsp;&nbsp;&nbsp; 64<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti17&nbsp;&nbsp;&nbsp;&nbsp; 65<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.29699993100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti18&nbsp;&nbsp;&nbsp;&nbsp; 66<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
0.00000000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti19&nbsp;&nbsp;&nbsp;&nbsp; 67<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1.47950005500000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti20&nbsp;&nbsp;&nbsp;&nbsp; 68<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2.95900011100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti21&nbsp;&nbsp;&nbsp;&nbsp; 69<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.43849992800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti22&nbsp;&nbsp;&nbsp;&nbsp; 70<br>
&nbsp;&nbsp; 4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
4.59399986300000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
5.91800022100000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti23&nbsp;&nbsp;&nbsp;&nbsp; 71<br>
&nbsp;&nbsp; 6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
6.89099979400000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
7.39750003800000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
#Ti24&nbsp;&nbsp;&nbsp;&nbsp; 72<br><br>
<br><br>
At 07:58 AM 3/27/2009, you wrote:<br>
<blockquote type=cite class=cite cite="">Dear CCL Subscribers,<br><br>
I am trying to simulate rutile crystal. The box size for the crystal has
set as given below: <br>
O Ti <br>
1.000000000000 <br>
16.66900000000 0.00000000000 0.000000000000 <br>
0.000000000000 10.50300000000 0.000000000000 <br>
0.000000000000 0.000000000000 10.52300000000 <br>
48 24 <br>
Cartesian <br>
0.189999997616 1.621000051498 -3.956000089645 <br>
-0.256999999285 -1.625000000000 1.985999941826 <br>
. <br>
. <br>
. <br>
The output I get in OUTCAR shows molecule broken in four small cubes
separated with gap even at zero number trajectory. It seems to me that
the BOX settings are not correct but it could be some other problem too.
I centered the crystal's coordinates and larger box sizes but result were
same. <br><br>
Any help to solve this problem would be of great help for me. <br><br>
Regards, <br><br>
Saurabh <br><br>
<br>
Saurabh Agrawal,<br>
PhD Student,<br>
Department of Chemical and Bioprocess Engineering,<br>
UCD, Belfield,<br>
Dublin-4, Ireland</blockquote>
<x-sigsep><p></x-sigsep>
James D. Kubicki<br>
335 Deike Bldg.<br>
Dept. of Geosciences<br>
The Pennsylvania State University<br>
University Park, PA 16802<br>
814-865-3951<br>
814-863-7823 (Fax) </font></body>
</html>

--=====================_19529328==.ALT--


From owner-chemistry@ccl.net Tue Mar 31 17:13:02 2009
From: "Tim Dransfield timothy.dransfield:_:umb.edu" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: Trouble with G98 PCM caculations, "Increase the MxTs"?
Message-Id: <-38983-090331144215-11015-sWg8F8a/77EqIElgG4L4Xw^_^server.ccl.net>
X-Original-From: "Tim  Dransfield" <timothy.dransfield-.-umb.edu>
Date: Tue, 31 Mar 2009 14:42:11 -0400


Sent to CCL by: "Tim  Dransfield" [timothy.dransfield#,#umb.edu]
Hello, everyone

I've got an undergraduate struggling with a fairly ambitious computational project for his senior thesis, trying to model some transformations of nicotine in water solutions.  He's running with the PCM model in B3LYP/6-31G**, and has a recurring problem that I can't find anywhere in the Gaussian manual.  Unfortunately, all of my expertise is in gas phase calculations, and I'm at a loss.  It's also frustrating, because a quick search of the CCL archives shows that this problem shows up annually... but there are no posted solutions!

The problem begins when the PCM calculation fails due to insufficient tesserae.  We use TSNUM to increase that value, and the job will often converge.  However, in some recent cases with the larger basis set, we run into an error that we can't explain.  A sample:
 Solvent: WATER                                                           
 Model  : PCM/UAHF, Icomp = 2
 Version: MATRIX INVERSION
 Cavity : ICOSAHEDRA with 320 initial tesserae
 ------------------------------------------------------------------------------
 Nord Group  Hybr  Charge Alpha Radius            Bonded to
   1   CH    sp2   0.08   1.20  1.815     C2  [s]  N6  [d]
   2   C     sp3   0.08   1.20  1.500     C1  [s]  C3  [s]  C11 [s]
   3   CH    sp2   0.08   1.20  1.905     C2  [s]  C4  [d]
   4   CH    sp2   0.08   1.20  1.815     C3  [d]  C5  [s]
   5   CH    sp3   0.08   1.20  1.635     C4  [s]  N6  [s]
   6   N     sp2   0.08   1.20  1.590     C1  [d]  C5  [s]
  11   CH    sp3   0.08   1.20  1.680     C2  [s]  C13 [s]
  13   CH2   sp3   0.08   1.20  1.860     C11 [s]  C16 [s]
  16   CH2   sp3   0.08   1.20  1.680     C13 [s]  C19 [s]
  19   CH2   sp3   0.08   1.20  1.770     C16 [s]  N22 [s]
  22   NH    sp3   0.08   1.20  1.590     C19 [s]  C24 [s]
  24   CH3   sp3   0.08   1.20  1.860     N22 [s]
 ------------------------------------------------------------------------------
 Too many tesserae.  Increase the MxTs.
 Error termination via Lnk1e in c:\program files\g98w\l502.exe.

I do not know HOW to increase the MxTs, nor what a reasonable number might be.  (This job was run with TSNUM=300)

We would both very much appreciate any input from the list!  Thanks in advance.

Tim


Timothy Dransfield
Department of Chemistry
UMass Boston
timothy.dransfield-$-umb.edu


From owner-chemistry@ccl.net Tue Mar 31 21:07:00 2009
From: "Andrew Dalke dalke^-^dalkescientific.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: programming course for computational chemistry
Message-Id: <-38984-090331210404-10194-cAKo4cL0exNZdJx2Vyy2nQ%server.ccl.net>
X-Original-From: Andrew Dalke <dalke++dalkescientific.com>
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Date: Wed, 1 Apr 2009 02:03:49 +0200
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Sent to CCL by: Andrew Dalke [dalke|,|dalkescientific.com]
Just a reminder that my programming course, meant for computational  
chemists who want to be more effective at programming, will be on  
Leipzig, Germany on 27-29 April, 2009.

This course will cover:
   - the basics of Python
   - using OEChem
   - plotting with matplotlib
   - working with XML
   - R and Python/R integration
   - using chemically-aware relational databases
   - web programming with Django, including embedding depictions and  
plots
   - interfacing with Excel

All examples are drawn from cheminformatics and closely related fields.

If you are interested, see http://dalkescientific.com/training/ or  
contact me directly.

In addition, I plan to organize a similar course in Boston in  
September and to judge feasibility I would like feedback from anyone  
here who might be interested in such a course.


				Andrew
				dalke(_)dalkescientific.com