I am running a PCM job with the Gaussian program. The molecule has a D3d sym= metry. However, after one optimization step it changes the symm= etry to C2h. I am appending the part of the output which shows this. Does anyone know who to keep the symmetry.

Full point group = C2H = ; NOp 4
Omega: Change in point group or standard orientation.

Old FWG=3DD03D [3SGD(O2),X(C12H24)]
New FWG=3DC02H [SGH(O2),X(C12H24O4)]
Largest Abelian subgroup &nb= sp; C2H NOp 4
Largest concise Abelian subgroup C2H NOp = ; 4

Best regards,

Adel El-Azhary

King Saud University

Saudi Arabia

--_000_5EA5BA9119F3254798D5A652D5AE248C08023F309BC5KSUVMB01KSU_-- From owner-chemistry@ccl.net Sat Aug 13 11:25:00 2011 From: "Mina Haghdadi mhaghdadi2-,-yahoo.co.uk" To: CCL Subject: CCL:G: fukuifunction Message-Id: <-45255-110813005705-8948-pWuOQY6hNzcEJYDSBVGa7g|server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-2129506894-1313211415=:27079" Date: Sat, 13 Aug 2011 05:56:55 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2()yahoo.co.uk] --0-2129506894-1313211415=:27079 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I am working=A0 on a molecule=A0to calculate local=A0fukui function but wit= h some methods (MPA,NPA,HPA)=A0the values be negative and I can't compare t= he reactivity of the=A0nucleophilicity or electrophilicity of atomes in mol= ecule. I have seen some articles that calculated the frontier molecular den= sity that=A0HOMO and LUMU is like f(+) and f(-)=A0with positve values.=A0Co= uld you tell me what keyword to use the calculation molecular density in G0= 3 I tried with keyeord :pop but =A0the gaussian does't work? and How can fi= nd them in the output results. I express my thanks for your time and generous help. Sincerely yours M.Haghdadi --0-2129506894-1313211415=:27079 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hi,

I am working on a molecule to calculate local fukui fu= nction but with some methods (MPA,NPA,HPA) the values be negative and = I can't compare the reactivity of the nucleophilicity or electrophilic= ity of atomes in molecule. I have seen some articles that calculated the fr= ontier molecular density that HOMO and LUMU is like f(+) and f(-) = ;with positve values. Could you tell me what keyword to use the calcul= ation molecular density in G03 I tried with keyeord :pop but the gaus= sian does't work? and How can find them in the output results.

I express my thanks for your time and generous help.

Sincerely yours

M.Haghdadi

--0-2129506894-1313211415=:27079-- From owner-chemistry@ccl.net Sat Aug 13 12:00:00 2011 From: "Visvaldas K. coyote_v2002|a|yahoo.com" To: CCL Subject: CCL: Fortran question Message-Id: <-45256-110812231739-28186-EV16zmG/JrE6hstG/BVXJA.:.server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="0-1305486949-1313205450=:79048" Date: Fri, 12 Aug 2011 20:17:30 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002 : yahoo.com] --0-1305486949-1313205450=:79048 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable > From what I gather, and it's my wild guess, you probably read just one line= . You must loop.=0AI will use just a very generic string format, because us= e of several different formats in different is another problem, and=0Ayou m= ay tackle it several ways. Let me know if you get stuck.=A0 Also, I using f= ortran77 syntax, although I belive trim is=0Aa fortran90 function... Should= work with gfortran, I think=0A=0A=0A=A0=A0=A0=A0=A0 CHARACTER WORD*255=0A.= ...=0A=0A=A0=A0=A0=A0=A0 OPEN(9,FILE=3D"myfile",STATUS=3D'OLD',FORM=3D'FORM= ATTED')=0A100 =A0 READ(9,'(A)',END=3D200)WORD=0A=A0=A0=A0=A0=A0 WRITE(6,*)'= read: ',TRIM(WORD)=0A=A0=A0=A0=A0=A0 GO TO 100=0A200 =A0 CONTINUE=0A=0A=0AV= is=0A=0A=0A________________________________=0AFrom: Richard Leo Wood rwoodp= hd||msn.com =0ATo: "Kairys, Visvaldas " =0ASent: Friday, August 12, 2011 9:29 PM=0ASubject: CC= L: Fortran question=0A=0A=0ASent to CCL by: "Richard Leo Wood" [rwoodphd(_)= msn.com]=0AHi all,=0A=0AI have a real simple Fortran question-however, I cn= a't seem to find the answer anywhere and I've looked everywhere.=0A=0AI'm t= rying to write a Fortran program that will read in an external molecule fil= e in dat format, manipulate it and then write the output to a new dat file.= =0A=0AI'm at the point where I am reading in the file and trying to write i= t out.=0A=0AHere's my file:=0A=0A00012=A0 benzene=0A002 00002 2 00006 1 000= 07 1 00000 0 00000 0 00000 0 -000.696800 -001.210000 -000.001000 0=A0 10=A0= =A0 =A0 000.00000000.00000=0A002 00001 2 00003 1 00008 1 00000 0 00000 0 0= 0000 0 0000.699600 -001.208900 0000.000000 0=A0 10=A0 =A0 =A0 000.00000000.= 00000=0A002 00002 1 00004 2 00009 1 00000 0 00000 0 00000 0 0001.396500 000= 0.001200 0000.001000 0=A0 10=A0 =A0 =A0 000.00000000.00000=0A002 00003 2 00= 005 1 00010 1 00000 0 00000 0 00000 0 0000.697000 0001.209900 0000.001000 0= =A0 10=A0 =A0 =A0 000.00000000.00000=0A002 00004 1 00006 2 00011 1 00000 0 = 00000 0 00000 0 -000.699400 0001.208600 0000.000000 0=A0 10=A0 =A0 =A0 000.= 00000000.00000=0A002 00001 1 00005 2 00012 1 00000 0 00000 0 00000 0 -001.3= 96500 -000.001400 -000.001000 0=A0 10=A0 =A0 =A0 000.00000000.00000=0A041 0= 0001 1 00000 0 00000 0 00000 0 00000 0 00000 0 -001.247600 -002.165800 -000= .001800 0=A0 21=A0 =A0 =A0 000.00000000.00000=0A041 00002 1 00000 0 00000 0= 00000 0 00000 0 00000 0 0001.252000 -002.163700 0000.000000 0 21=A0 =A0 = =A0 000.00000000.00000=0A041 00003 1 00000 0 00000 0 00000 0 00000 0 00000= 0 0002.499600 0000.002400 0000.001800 0 21=A0 =A0 =A0 000.00000000.00000= =0A041 00004 1 00000 0 00000 0 00000 0 00000 0 00000 0 0001.247700 0002.165= 800 0000.001800 0 21=A0 =A0 =A0 000.00000000.00000=0A041 00005 1 00000 0 0= 0000 0 00000 0 00000 0 00000 0 -001.252000 0002.163400 0000.000000 0 21=A0 = =A0 =A0 000.00000000.00000=0A041 00006 1 00000 0 00000 0 00000 0 00000 0 0= 0000 0 -002.499600 -000.002600 -000.001800 0 21=A0 =A0 =A0 000.00000000.00= 000=0A=0AI read it in, and when I write it out to a new file, all I get is = the 00012.=0A=0ASo, that's all it is reading in or all it is writing out.= =A0 How can I get my code to read the whole molecule in and then write it a= ll back out?=0A=0ATIA.=0A=0A=0A=0A-=3D This is automatically added to each = message by the mailing script =3D-=0ATo recover the email address of the au= thor of the message, please change=0Athe strange characters on the top line= to the ++ sign. You can also=0Alook up the X-Original-From: line in the mai= l header.=0A=0A=0A=A0 =A0 = =A0=0A=0AE-mail to administ= rators: CHEMISTRY-REQUEST++ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/c= gi-bin/ccl/send_ccl_message=0A=0A=0A=A0 =A0 =A0 http= ://www.ccl.net/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait ti= me at: http://www.ccl.net=0A=0A=0AConferences:= http://server.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Mes= sages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail= bounces from CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl.net= /spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/aboutccl/instructions= / --0-1305486949-1313205450=:79048 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

From what = I gather, and it's my wild guess, you probably read just one line. You must= loop.

I will use just a very generic string format,= because use of several different formats in different is another problem, = and

you may tackle it several ways. Let me know if y= ou get stuck. Also, I using fortran77 syntax, although I belive trim = is

a fortran90 function... Should work with gfortran= , I think

&= nbsp; CHARACTER WORD*255

....

&n= bsp; OPEN(9,FILE=3D"myfile",STATUS=3D'OLD',FORM=3D'FORMATTED')

&n= bsp; WRITE(6,*)'read: ',TRIM(WORD)

&n= bsp; GO TO 100
200 CONTINUE

Vis

From: Richard Leo Wood rwoodphd||msn.com <owner-chemistry++ccl.net>=
To: "Kairys, Visvaldas " &l= t;coyote_v2002++yahoo.com>
Sent:= Friday, August 12, 2011 9:29 PM
Subject: CCL: Fortran question

Sent = to CCL by: "Richard Leo Wood" [rwoodphd(_)msn.com]
Hi all,

I have= a real simple Fortran question-however, I cna't seem to find the answer an= ywhere and I've looked everywhere.

I'm trying to write a Fortran pro= gram that will read in an external molecule file in dat format, manipulate = it and then write the output to a new dat file.

I'm at the point whe= re I am reading in the file and trying to write it out.

Here's my fi= le:

00012 benzene
002 00002 2 00006 1 00007 1 00000 0 0000= 0 0 00000 0 -000.696800 -001.210000 -000.001000 0 10 &nb= sp; 000.00000000.00000
002 00001 2 00003 1 00008 1 00000 0 00000 0 00000 0 0000.699600 -001.208900 0000.000000 0 10 = 000.00000000.00000
002 00002 1 00004 2 00009 1 00000 0 00000 0 00000 0= 0001.396500 0000.001200 0000.001000 0 10 000.000= 00000.00000
002 00003 2 00005 1 00010 1 00000 0 00000 0 00000 0 0000.69= 7000 0001.209900 0000.001000 0 10 000.00000000.00= 000
002 00004 1 00006 2 00011 1 00000 0 00000 0 00000 0 -000.699400 000= 1.208600 0000.000000 0 10 000.00000000.00000
= 002 00001 1 00005 2 00012 1 00000 0 00000 0 00000 0 -001.396500 -000.001400= -000.001000 0 10 000.00000000.00000
041 0000= 1 1 00000 0 00000 0 00000 0 00000 0 00000 0 -001.247600 -002.165800 -000.00= 1800 0 21 000.00000000.00000
041 00002 1 0000= 0 0 00000 0 00000 0 00000 0 00000 0 0001.252000 -002.163700 0000.000000 0 2= 1 000.00000000.00000
041 00003 1 00000 0 00000 0 00000 0 00000 0 00000 0 0002.499600 0000.002400 0000.001800 0 21&n= bsp; 000.00000000.00000
041 00004 1 00000 0 00000 0 0000= 0 0 00000 0 00000 0 0001.247700 0002.165800 0000.001800 0 21 &= nbsp; 000.00000000.00000
041 00005 1 00000 0 00000 0 00000 0 00000 0 0= 0000 0 -001.252000 0002.163400 0000.000000 0 21 000.00= 000000.00000
041 00006 1 00000 0 00000 0 00000 0 00000 0 00000 0 -002.4= 99600 -000.002600 -000.001800 0 21 000.00000000.00000<= br>
I read it in, and when I write it out to a new file, all I get is th= e 00012.

So, that's all it is reading in or all it is writing out.&n= bsp; How can I get my code to read the whole molecule in and then write it = all back out?

TIA.

-=3D This is automatically added t= o each message by the mailing script =3D-
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