From owner-chemistry@ccl.net Tue Aug 23 08:23:01 2011
From: "Mina Haghdadi mhaghdadi2:_:yahoo.co.uk" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: molecular orbital coeficient
Message-Id: <-45312-110823023343-11112-8bfiS8nOZVYQF0AvdkhSyA^^^server.ccl.net>
X-Original-From: Mina Haghdadi <mhaghdadi2**yahoo.co.uk>
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Date: Tue, 23 Aug 2011 07:33:34 +0100 (BST)
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Sent to CCL by: Mina Haghdadi [mhaghdadi2===yahoo.co.uk]
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Hi,
I would like know how can I find the molcular orbital=A0coeficients in outp=
ut file of Gaussian. Ofcourse I use pop=3Dregular in input file and in out =
put file=A0I take this part=A0
=A0
=A0=A0 EIGENVALUES --=A0=A0=A0 -0.38683=A0 -0.35634=A0 -0.34607=A0 -0.33026=
=A0 -0.29483
=A0=A0 1 1=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0 -0.02238=A0=A0 0.00045=A0 =
-0.00002=A0 -0.00042=A0 -0.00029
=A0=A0 2=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.05576=A0 -0.0=
0137=A0=A0 0.00004=A0=A0 0.00017=A0=A0 0.00019
=A0=A0 3=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.17700=A0=A0 0.0=
1997=A0=A0 0.00119=A0 -0.00327=A0 -0.02460
=A0=A0 4=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.03947=A0=A0 0.121=
64=A0=A0 0.00574=A0 -0.00920=A0 -0.14166
=A0=A0 5=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0 -0.00320=A0 -0.16973=
=A0 -0.00809=A0=A0 0.01784=A0=A0 0.20415
=A0=A0 6=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.05002=A0=A0 0=
.01252=A0=A0 0.00071=A0=A0 0.01267=A0 -0.00385
=A0=A0 7=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0 -0.03736=A0=A0 0.006=
38=A0=A0 0.00066=A0 -0.01027=A0 -0.01634
=A0=A0 8=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0=A0 0.06700=A0=A0 0.1=
0300=A0=A0 0.00641=A0 -0.01918=A0 -0.13449
=A0=A0 9=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.04390=A0 -0.147=
59=A0 -0.00977=A0=A0 0.02527=A0=A0 0.18949
=A0 10 2=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0 -0.00989=A0=A0 0.00139=A0=A0=
 0.00004=A0 -0.00033=A0 -0.00076
=A0 11=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.01879=A0 -0.002=
42=A0 -0.00005=A0=A0 0.00219=A0=A0 0.00166
=A0 12=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.01139=A0=A0 0.014=
83=A0=A0 0.00078=A0=A0 0.02370=A0 -0.00989
=A0 13=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0=A0 0.01944=A0=A0 0.040=
12=A0=A0 0.00259=A0=A0 0.13738=A0 -0.02795
=A0 14=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.02065=A0 -0.06147=
=A0 -0.00380=A0 -0.20069=A0=A0 0.03882
=A0 15=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.09992=A0 -0.019=
13=A0 -0.00097=A0 -0.00366=A0=A0 0.01288
=A0 16=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0=A0 0.03224=A0=A0 0.018=
49=A0=A0 0.00080=A0=A0 0.02157=A0 -0.01434
=A0 17=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0=A0 0.01495=A0=A0 0.022=
31=A0=A0 0.00071=A0=A0 0.11190=A0 -0.01903
=A0 18=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.01884=A0 -0.04904=
=A0 -0.00208=A0 -0.17542=A0=A0 0.03003
=A0 19 3=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00010=A0 -0.00406=A0 -0=
.00017=A0 -0.00178=A0=A0 0.00208
=A0 20=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00357=A0=A0 0.0=
0641=A0=A0 0.00026=A0=A0 0.00484=A0 -0.00211
=A0 21=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.00517=A0 -0.02490=
=A0 -0.00096=A0=A0 0.01564=A0=A0 0.02312
=A0 22=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.00328=A0 -0.04594=
=A0 -0.00140=A0=A0 0.14848=A0=A0 0.09448
=A0 23=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.00287=A0=A0 0.094=
06=A0=A0 0.00315=A0 -0.20122=A0 -0.14755
=A0 24=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00635=A0=A0 0.0=
4900=A0=A0 0.00226=A0=A0 0.01737=A0 -0.03383
=A0 25=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0=A0 0.00497=A0 -0.01706=
=A0 -0.00066=A0=A0 0.00953=A0=A0 0.01503
=A0 26=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0 -0.01261=A0 -0.02788=
=A0 -0.00033=A0=A0 0.12999=A0=A0 0.07671
=A0 27=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0 -0.00534=A0=A0 0.08964=
=A0=A0 0.00281=A0 -0.17202=A0 -0.14328
=A0 28 4=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00211=A0=A0 0.00362=A0=
=A0 0.00015=A0=A0 0.00217=A0 -0.00131
=A0 29=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0 -0.00342=A0 -0.01102=
=A0 -0.00047=A0 -0.00743=A0=A0 0.00466
=A0 30=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0 -0.00589=A0=A0 0.00121=
=A0=A0 0.00001=A0=A0 0.00023=A0=A0 0.00443
=A0 31=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.00663=A0 -0.12446=
=A0 -0.00549=A0 -0.03615=A0=A0 0.10450
=A0 32=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0 -0.00607=A0=A0 0.15313=
=A0=A0 0.00686=A0=A0 0.02301=A0 -0.15387
=A0 33=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0 -0.01343=A0 -0.00474=
=A0 -0.00015=A0=A0 0.00145=A0 -0.00147
=A0 34=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0 -0.01852=A0 -0.04079=
=A0 -0.00196=A0 -0.01604=A0=A0 0.03598
=A0 35=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0 -0.00680=A0 -0.06160=
=A0 -0.00288=A0 -0.00720=A0=A0 0.06950
=A0 36=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0 -0.00506=A0=A0 0.11383=
=A0=A0 0.00554=A0=A0 0.02454=A0 -0.11911
=A0.....
but I want to know for example cor C1 what's molecular orbital coeficient? =
I want just one number.
Snicerely yours
M.Haghdadi
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><DIV>Hi,</DIV>
<DIV>I would like know how can I find the molcular orbital&nbsp;coeficients=
 in output file of Gaussian. Ofcourse I use pop=3Dregular in input file and=
 in out put file&nbsp;I take this part&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;&nbsp; EIGENVALUES --&nbsp;&nbsp;&nbsp; -0.38683&nbsp; -0.35634&=
nbsp; -0.34607&nbsp; -0.33026&nbsp; -0.29483<BR>&nbsp;&nbsp; 1 1&nbsp;&nbsp=
; C&nbsp; 1S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.02238&nbsp;=
&nbsp; 0.00045&nbsp; -0.00002&nbsp; -0.00042&nbsp; -0.00029<BR>&nbsp;&nbsp;=
 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2S&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; 0.05576&nbsp; -0.00137&nbsp;&nbsp; 0.00004&nbsp;=
&nbsp; 0.00017&nbsp;&nbsp; 0.00019<BR>&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; 2PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.1=
7700&nbsp;&nbsp; 0.01997&nbsp;&nbsp; 0.00119&nbsp; -0.00327&nbsp; -0.02460<=
BR>&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2PY&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.03947&nbsp;&nbsp; 0.12164&nbsp;&nbsp; 0.0=
0574&nbsp; -0.00920&nbsp; -0.14166<BR>&nbsp;&nbsp; 5&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp; 2PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 -0.00320&nbsp; -0.16973&nbsp; -0.00809&nbsp;&nbsp; 0.01784&nbsp;&nbsp; 0.2=
0415<BR>&nbsp;&nbsp; 6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3S&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.05002&nbsp;&nbsp; 0.01252&=
nbsp;&nbsp; 0.00071&nbsp;&nbsp; 0.01267&nbsp; -0.00385<BR>&nbsp;&nbsp; 7&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; -0.03736&nbsp;&nbsp; 0.00638&nbsp;&nbsp; 0.00066&nbsp; -0.01027&=
nbsp; -0.01634<BR>&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
3PY&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.06700&nbsp;&nbsp; 0.1=
0300&nbsp;&nbsp; 0.00641&nbsp; -0.01918&nbsp; -0.13449<BR>&nbsp;&nbsp; 9&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; 0.04390&nbsp; -0.14759&nbsp; -0.00977&nbsp;&nbsp; 0.02527&=
nbsp;&nbsp; 0.18949<BR>&nbsp; 10 2&nbsp;&nbsp; C&nbsp; 1S&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00989&nbsp;&nbsp;
 0.00139&nbsp;&nbsp; 0.00004&nbsp; -0.00033&nbsp; -0.00076<BR>&nbsp; 11&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp; 0.01879&nbsp; -0.00242&nbsp; -0.00005&nbsp;&nbsp; 0.00=
219&nbsp;&nbsp; 0.00166<BR>&nbsp; 12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp; 2PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.01139&nbsp;&nbsp;=
 0.01483&nbsp;&nbsp; 0.00078&nbsp;&nbsp; 0.02370&nbsp; -0.00989<BR>&nbsp; 1=
3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2PY&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp; 0.01944&nbsp;&nbsp; 0.04012&nbsp;&nbsp; 0.00259&nbsp;&=
nbsp; 0.13738&nbsp; -0.02795<BR>&nbsp; 14&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 2PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.02065&nbsp; =
-0.06147&nbsp; -0.00380&nbsp; -0.20069&nbsp;&nbsp; 0.03882<BR>&nbsp; 15&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp; 0.09992&nbsp; -0.01913&nbsp; -0.00097&nbsp;
 -0.00366&nbsp;&nbsp; 0.01288<BR>&nbsp; 16&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; 3PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.03224&nbsp;=
&nbsp; 0.01849&nbsp;&nbsp; 0.00080&nbsp;&nbsp; 0.02157&nbsp; -0.01434<BR>&n=
bsp; 17&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PY&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp; 0.01495&nbsp;&nbsp; 0.02231&nbsp;&nbsp; 0.00071&=
nbsp;&nbsp; 0.11190&nbsp; -0.01903<BR>&nbsp; 18&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; 3PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.01884&=
nbsp; -0.04904&nbsp; -0.00208&nbsp; -0.17542&nbsp;&nbsp; 0.03003<BR>&nbsp; =
19 3&nbsp;&nbsp; C&nbsp; 1S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp; 0.00010&nbsp; -0.00406&nbsp; -0.00017&nbsp; -0.00178&nbsp;&nbsp; 0.0=
0208<BR>&nbsp; 20&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2S&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00357&nbsp;&nbsp; 0.00641&nbsp;=
&nbsp; 0.00026&nbsp;&nbsp; 0.00484&nbsp; -0.00211<BR>&nbsp;
 21&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2PX&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; 0.00517&nbsp; -0.02490&nbsp; -0.00096&nbsp;&nbsp; 0.=
01564&nbsp;&nbsp; 0.02312<BR>&nbsp; 22&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp; 2PY&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00328&nbsp; -0.04594=
&nbsp; -0.00140&nbsp;&nbsp; 0.14848&nbsp;&nbsp; 0.09448<BR>&nbsp; 23&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp; 0.00287&nbsp;&nbsp; 0.09406&nbsp;&nbsp; 0.00315&nbsp; -0.20122=
&nbsp; -0.14755<BR>&nbsp; 24&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3S&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00635&nbsp;&nbsp; 0.=
04900&nbsp;&nbsp; 0.00226&nbsp;&nbsp; 0.01737&nbsp; -0.03383<BR>&nbsp; 25&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp; 0.00497&nbsp; -0.01706&nbsp; -0.00066&nbsp;&nbsp; 0.00953=
&nbsp;&nbsp; 0.01503<BR>&nbsp;
 26&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PY&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; -0.01261&nbsp; -0.02788&nbsp; -0.00033&nbsp;&nbsp; 0.12999=
&nbsp;&nbsp; 0.07671<BR>&nbsp; 27&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
 3PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00534&nbsp;&nbsp; 0.08964=
&nbsp;&nbsp; 0.00281&nbsp; -0.17202&nbsp; -0.14328<BR>&nbsp; 28 4&nbsp;&nbs=
p; C&nbsp; 1S&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.00211=
&nbsp;&nbsp; 0.00362&nbsp;&nbsp; 0.00015&nbsp;&nbsp; 0.00217&nbsp; -0.00131=
<BR>&nbsp; 29&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2S&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00342&nbsp; -0.01102&nbsp; -0.00047&nbsp=
; -0.00743&nbsp;&nbsp; 0.00466<BR>&nbsp; 30&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp; 2PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00589&nbsp;&nbs=
p; 0.00121&nbsp;&nbsp; 0.00001&nbsp;&nbsp; 0.00023&nbsp;&nbsp; 0.00443<BR>&=
nbsp; 31&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 2PY&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00663&nbsp; -0.12446&nbsp=
; -0.00549&nbsp; -0.03615&nbsp;&nbsp; 0.10450<BR>&nbsp; 32&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; 2PZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.=
00607&nbsp;&nbsp; 0.15313&nbsp;&nbsp; 0.00686&nbsp;&nbsp; 0.02301&nbsp; -0.=
15387<BR>&nbsp; 33&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3S&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.01343&nbsp; -0.00474&nbsp; -0.00015=
&nbsp;&nbsp; 0.00145&nbsp; -0.00147<BR>&nbsp; 34&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp; 3PX&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.01852&nbsp=
; -0.04079&nbsp; -0.00196&nbsp; -0.01604&nbsp;&nbsp; 0.03598<BR>&nbsp; 35&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PY&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp; -0.00680&nbsp; -0.06160&nbsp; -0.00288&nbsp; -0.00720&nbsp;&nbs=
p; 0.06950<BR>&nbsp; 36&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3PZ&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.00506&nbsp;&nbsp;
 0.11383&nbsp;&nbsp; 0.00554&nbsp;&nbsp; 0.02454&nbsp; -0.11911</DIV>
<DIV>&nbsp;.....</DIV>
<DIV>but I want to know for example cor C1 what's molecular orbital coefici=
ent? I want just one number.</DIV>
<DIV>Snicerely yours</DIV>
<DIV>M.Haghdadi</DIV></td></tr></table>
--0-1475190182-1314081214=:85967--


From owner-chemistry@ccl.net Tue Aug 23 14:15:02 2011
From: "Olexandr Isayev olexandr.isayev%%case.edu" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: Registration deadline approaching: 20th CCTCC (October 27-29, 2011)
Message-Id: <-45313-110823113241-28982-H6EdebuzLA16BOgi+aSimw..server.ccl.net>
X-Original-From: Olexandr Isayev <olexandr.isayev_-_case.edu>
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Date: Tue, 23 Aug 2011 10:32:11 -0500
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Sent to CCL by: Olexandr Isayev [olexandr.isayev=-=case.edu]
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20th Conference on Current Trends in Computational Chemistry (October 27-29=
,
2011)

We would like to invite you and encourage your students, postdoctoral
fellows and colleagues to participate in the 20th anniversary Conference on
Current Trends in Computational Chemistry (20th CCTCC) to be held in
Jackson, Miss (USA), on October 27-29, 2011. Registration & abstract
submission deadline is approaching on **September 1, 2011**.

To celebrate two decades of success this CCTCC meeting will gather lectures
by two Nobel laureates and twenty five invited speakers who have made
prominent contributions to the broad field of computational and quantum
chemistry. It will also provide the opportunity to all members of our
community, researchers and students, to present and discuss their work
through several poster sessions and social events. Contributions in all
areas of methods development and applications in theoretical chemistry are
welcome.

Important Date:
Registration and abstract submission is open until September 1, 2011.

Venue:
As usual the conference will be held at the Hilton Jackson Hotel, Jackson,
Miss. (USA).

Confirmed list of invited speakers:
Misako Aida, Hiroshima University, Japan
Axel D. Becke, Dalhousie University, Canada
Roberto Cammi, Universita=92 di Parma, Italy
Jiali Gao, University of Minnesota, USA
Sharon Hammes-Schiffer, Pennsylvania State University, USA
Istvan Hargittai, Hungarian Academy of Sciences, Hungary
Trygve Helgaker, University of Oslo, Norway
Yasuyuki Ishikawa, University of Puerto Rico, USA
William Jorgensen, Yale University, USA
Miklos Kertesz, Georgetown University, USA
Kwang S. Kim, Pohang University of Science and Technology, Korea
Walter Kohn, University of California, Santa Barbara, USA
Harold W. Kroto, Florida State University, USA
William Lester, Jr., University of California, Berkeley, USA
Hans Lischka, University of Vienna, Austria
William H. Miller, University of California, Berkeley, USA
Keiji Morokuma, Emory University, USA
Hiroshi Nakatsuji, Quantum Chemistry Research Institute, Japan
Vincent Ortiz, Auburn University, USA
Manthos Papadopoulos, National Hellenic Research Foundation, Greece
Peter Politzer, University of New Orleans, USA
Peter Pulay, University of Arkansas, USA
Henry F. Schaefer III, University of Georgia, USA
George C. Schatz, Northwestern University, USA
Harold A. Scheraga, Cornell University, USA
H. Bernhard Schlegel, Wayne State University, USA
Bobby G. Sumpter, Oak Ridge National Laboratory, USA

All details about registration, abstracts and housing may be found at
http://cctcc.icnanotox.org

Questions? Email us at cctcc__icnanotox.org

Please also feel free to forward this invitation to any potentially
interested colleagues.

We look forward to seeing you in Jackson this Fall!


On behalf of the Organizing Committee,
Olexandr Isayev


________________________________
Olexandr Isayev, Ph.D.

Department of Chemistry
Case Western Reserve University
10900 Euclid Avenue
Cleveland, OH 44106-7078 USA

Phone:   769 218-9812
Fax:       216 368-3006

http://olexandrisayev.com

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20th Conference on Current Trends in Computational Chemistry (October 27-29=
, 2011)<br>=A0<br>We
 would like to invite you and encourage your students, postdoctoral=20
fellows and colleagues to participate in the 20th anniversary Conference
 on Current Trends in Computational Chemistry (20th <span>CCTCC</span>)=20
to be held in Jackson, Miss (USA), on October 27-29, 2011. Registration=20
&amp; abstract submission deadline is approaching on **September 1, 2011**.=
<br>


=A0<br>To celebrate two decades of success this <span>CCTCC</span>
 meeting will gather lectures by two Nobel laureates and twenty five=20
invited speakers who have made prominent contributions to the broad=20
field of computational and quantum chemistry. It will also provide the=20
opportunity to all members of our community, researchers and students,=20
to present and discuss their work through several poster sessions and=20
social events. Contributions in all areas of methods development and=20
applications in theoretical chemistry are welcome.<br>
=A0<br>Important Date:<br>Registration and abstract submission is open unti=
l September 1, 2011.<br>=A0<br>Venue:<br>As usual the conference will be he=
ld at the Hilton Jackson Hotel, Jackson, Miss. (USA).<br>
=A0<br>Confirmed list of invited speakers:<br>Misako Aida, Hiroshima Univer=
sity, Japan<br>Axel D. Becke, Dalhousie University, Canada<br>Roberto Cammi=
, Universita=92 di Parma, Italy<br>Jiali Gao, University of Minnesota, USA<=
br>





Sharon Hammes-Schiffer, Pennsylvania State University, USA<br>Istvan Hargit=
tai, Hungarian Academy of Sciences, Hungary<br>Trygve Helgaker, University =
of Oslo, Norway<br>Yasuyuki Ishikawa, University of Puerto Rico, USA<br>





William Jorgensen, Yale University, USA<br>Miklos Kertesz, Georgetown Unive=
rsity, USA<br>Kwang S. Kim, Pohang University of Science and Technology, Ko=
rea<br>Walter Kohn, University of California, Santa Barbara, USA<br>Harold =
W. Kroto, Florida State University, USA<br>





William Lester, Jr., University of California, Berkeley, USA<br>Hans Lischk=
a, University of Vienna, Austria<br>William H. Miller, University of Califo=
rnia, Berkeley, USA<br>Keiji Morokuma, Emory University, USA<br>Hiroshi Nak=
atsuji, Quantum Chemistry Research Institute, Japan<br>





Vincent Ortiz, Auburn University, USA<br>Manthos Papadopoulos, National Hel=
lenic Research Foundation, Greece<br>Peter Politzer, University of New Orle=
ans, USA<br>Peter Pulay, University of Arkansas, USA<br>Henry F. Schaefer I=
II, University of Georgia, USA<br>





George C. Schatz, Northwestern University, USA<br>Harold A. Scheraga, Corne=
ll University, USA<br>H. Bernhard Schlegel, Wayne State University, USA<br>=
Bobby G. Sumpter, Oak Ridge National Laboratory, USA<br>=A0<br>All details =
about registration, abstracts and housing may be found at <a href=3D"http:/=
/cctcc.icnanotox.org/" target=3D"_blank">http://<span>cctcc</span>.icnanoto=
x.org</a><br>





=A0<br>Questions? Email us at <a href=3D"mailto:cctcc__icnanotox.org" target=
=3D"_blank"><span>cctcc</span>__icnanotox.org</a><br>=A0<br>Please also feel=
 free to forward this invitation to any potentially interested colleagues.<=
br>




=A0<br>We look forward to seeing you in Jackson this Fall!<br>
=A0<br><br>On behalf of the Organizing Committee,<br>Olexandr Isayev<br><br=
><br clear=3D"all">________________________________<br><div>Olexandr Isayev=
, Ph.D.<br>=A0<br>Department of Chemistry<br>Case Western Reserve Universit=
y<br>

10900 Euclid Avenue<br>
Cleveland, OH 44106-7078 USA<br><br>Phone:=A0=A0 <a href=3D"tel:769%20218-9=
812" value=3D"+17692189812" target=3D"_blank">769 218-9812</a><br>Fax:=A0 =
=A0 =A0=A0 <a href=3D"tel:216%20368-3006" value=3D"+12163683006" target=3D"=
_blank">216 368-3006</a><br>

<br><a href=3D"http://olexandrisayev.com/" target=3D"_blank">http://olexand=
risayev.com</a><br></div>

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