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> Content-Type: multipart/alternative; boundary="0-1475190182-1314081214=:85967" Date: Tue, 23 Aug 2011 07:33:34 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2===yahoo.co.uk] --0-1475190182-1314081214=:85967 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable 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 --0-1475190182-1314081214=:85967 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable <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 coeficients= in output file of Gaussian. Ofcourse I use pop=3Dregular in input file and= in out put file I take this part </DIV> <DIV> </DIV> <DIV> EIGENVALUES -- -0.38683 -0.35634&= nbsp; -0.34607 -0.33026 -0.29483<BR> 1 1  = ; C 1S -0.02238 = 0.00045 -0.00002 -0.00042 -0.00029<BR> = 2 2S &nbs= p; 0.05576 -0.00137 0.00004 = 0.00017 0.00019<BR> 3  = ; 2PX 0.1= 7700 0.01997 0.00119 -0.00327 -0.02460<= BR> 4 2PY = -0.03947 0.12164 0.0= 0574 -0.00920 -0.14166<BR> 5  = ; 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.2= 0415<BR> 6 3S &n= bsp; 0.05002 0.01252&= nbsp; 0.00071 0.01267 -0.00385<BR> 7&nb= sp; 3PX &n= bsp; -0.03736 0.00638 0.00066 -0.01027&= nbsp; -0.01634<BR> 8 = 3PY 0.06700 0.1= 0300 0.00641 -0.01918 -0.13449<BR> 9&nb= sp; 3PZ &n= bsp; 0.04390 -0.14759 -0.00977 0.02527&= nbsp; 0.18949<BR> 10 2 C 1S = -0.00989 0.00139 0.00004 -0.00033 -0.00076<BR> 11&nbs= p; 2S &nbs= p; 0.01879 -0.00242 -0.00005 0.00= 219 0.00166<BR> 12 &nb= sp; 2PX 0.01139 = 0.01483 0.00078 0.02370 -0.00989<BR> 1= 3 2PY &nbs= p; 0.01944 0.04012 0.00259 &= nbsp; 0.13738 -0.02795<BR> 14 &nbs= p; 2PZ 0.02065 = -0.06147 -0.00380 -0.20069 0.03882<BR> 15&nbs= p; 3S &nbs= p; 0.09992 -0.01913 -0.00097 -0.00366 0.01288<BR> 16 &nb= sp; 3PX 0.03224 = 0.01849 0.00080 0.02157 -0.01434<BR>&n= bsp; 17 3PY &nbs= p; 0.01495 0.02231 0.00071&= nbsp; 0.11190 -0.01903<BR> 18 &nbs= p; 3PZ 0.01884&= nbsp; -0.04904 -0.00208 -0.17542 0.03003<BR> = 19 3 C 1S = 0.00010 -0.00406 -0.00017 -0.00178 0.0= 0208<BR> 20 2S &= nbsp; 0.00357 0.00641 = 0.00026 0.00484 -0.00211<BR> 21 2PX &n= bsp; 0.00517 -0.02490 -0.00096 0.= 01564 0.02312<BR> 22 &= nbsp; 2PY -0.00328 -0.04594= -0.00140 0.14848 0.09448<BR> 23 &= nbsp; 2PZ = 0.00287 0.09406 0.00315 -0.20122= -0.14755<BR> 24 3S&n= bsp; 0.00635 0.= 04900 0.00226 0.01737 -0.03383<BR> 25&n= bsp; 3PX &= nbsp; 0.00497 -0.01706 -0.00066 0.00953= 0.01503<BR> 26 3PY &n= bsp; -0.01261 -0.02788 -0.00033 0.12999= 0.07671<BR> 27 = 3PZ -0.00534 0.08964= 0.00281 -0.17202 -0.14328<BR> 28 4 &nbs= p; C 1S 0.00211= 0.00362 0.00015 0.00217 -0.00131= <BR> 29 2S  = ; -0.00342 -0.01102 -0.00047 = ; -0.00743 0.00466<BR> 30 &n= bsp; 2PX -0.00589 &nbs= p; 0.00121 0.00001 0.00023 0.00443<BR>&= nbsp; 31 2PY -0.00663 -0.12446 = ; -0.00549 -0.03615 0.10450<BR> 32  = ; 2PZ -0.= 00607 0.15313 0.00686 0.02301 -0.= 15387<BR> 33 3S = -0.01343 -0.00474 -0.00015= 0.00145 -0.00147<BR> 34 &nb= sp; 3PX -0.01852 = ; -0.04079 -0.00196 -0.01604 0.03598<BR> 35&n= bsp; 3PY &= nbsp; -0.00680 -0.06160 -0.00288 -0.00720 &nbs= p; 0.06950<BR> 36 3PZ = -0.00506 0.11383 0.00554 0.02454 -0.11911</DIV> <DIV> .....</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> Content-Type: multipart/alternative; boundary=20cf3071ca58774e2104ab2de762 Date: Tue, 23 Aug 2011 10:32:11 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [olexandr.isayev=-=case.edu] --20cf3071ca58774e2104ab2de762 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 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 --20cf3071ca58774e2104ab2de762 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 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 & 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> --20cf3071ca58774e2104ab2de762--