From owner-chemistry@ccl.net Mon Apr 15 14:36:01 2013 From: "Victor Rosas Garcia rosas.victor(!)gmail.com" To: CCL Subject: CCL: Negative Frequencies in Tetrammer constructed by copper complex Message-Id: <-48555-130415143430-5070-ulm9QKr0DAmt/onxWVyslQ . server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=20cf307cfecc6c268e04da6a80b4 Date: Mon, 15 Apr 2013 13:34:22 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor{=}gmail.com] --20cf307cfecc6c268e04da6a80b4 Content-Type: text/plain; charset=ISO-8859-1 what basis set did you use? If you are using ECPs (I'm guessing due to the presence of Cu) I am not surprised you got many imaginary frequencies. Same thing has happened to me in the past when using ECPs (although not specifically with Cu). 2013/4/14 zborowsk[#]chemia.uj.edu.pl > > Sent to CCL by: zborowsk]^[chemia.uj.edu.pl > > > > > Sent to CCL by: "Zakieh Yousefi" [zakiehyousefi/./yahoo.com] > > > > Dear Sir/Madam > > > > Several month ago, I had a problem with computation of frequencies of > > H-bonded tetramer constructed by Cu complex. I got such an error: > > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > > 512 > > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > > > Number 0 > > Base 20480 > > End 67072 > > End1 67072 > > Wr Pntr 20480 > > Rd Pntr 20480 > > Length 46592 > > Error termination in NtrErr: > > NtrErr called from FIOCnC. > > > > After Consultation with CCl subscriber, I ran the program with linux, > > Now, I have 67 negative frequencies, > > Wow, a New World Record, I think > > Sorry, but i norder to help you one must see your result, I mean one must > see the structure you calculated. > > > Of course the compound has been > > optimized and then Stable=repopt has been done for it. > > > > %chk=3Cu-pydc2.chk > > %mem=3000MB > > %nprocshared=4 > > Will use up to 4 processors via shared memory. > > ---------------------------------------------------------------------- > > #p freq=noraman b3lyp chkbas geom=allcheck scf=(direct,maxcycle=400,ti > > ght) > > . > > . > > . > > . > > . > > Stoichiometry C44H32Cu4N16O16(5) > > Framework group CI[X(C44H32Cu4N16O16)] > > Deg. of freedom 165 > > Full point group CI NOp 2 > > Largest Abelian subgroup CI NOp 2 > > Largest concise Abelian subgroup CI NOp 2 > > Standard orientation:> > > > > > > > -- > > https://www.youtube.com/watch?v=tKmW1cLzo8Q > > > Krzysztof K. Zborowski > Faculty of Chemistry > Jagiellonian University > 3 Ingardena Street > 30-060 Krakow > Poland > phone: +48(12)632-4888 ext. 2064 or 2067 > fax: +48(12)634-05-15 > email: zborowsk:chemia.uj.edu.pl > gg 3817259 > skype kzys70 > www.chemia.uj.edu.pl/~zborowsk> > > --20cf307cfecc6c268e04da6a80b4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
what basis set did you use? If you are using ECPs (I'm= guessing due to the presence of Cu) I am not surprised you got many imagin= ary frequencies.=A0 Same thing has happened to me in the past when using EC= Ps (although not specifically with Cu).


2013/4/= 14 zborowsk[#]chemia.uj.edu.pl <owner-chemistry-.-ccl.net>

Sent to CCL by: zborowsk]^[chemia.uj.edu.pl

>
> Sent to CCL by: "Zakieh =A0Yousefi" [zakiehyousefi/./yahoo.com]
>
> Dear Sir/Madam
>
> Several month ago, I had a problem with computation of frequencies of<= br> > H-bonded tetramer constructed by Cu complex. I got such an error:
>
> =A0dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 = =A0524288 WInBlk =3D
> =A0 512
> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0defal =3D T LstWrd =3D =A0 =A0 = =A0 67072 FType=3D2 FMxFil=3D10000
>
> =A0Number =A0 =A0 =A0 =A0 =A0 0
> =A0Base =A0 =A0 =A0 =A0 20480
> =A0End =A0 =A0 =A0 =A0 =A067072
> =A0End1 =A0 =A0 =A0 =A0 67072
> =A0Wr Pntr =A0 =A0 =A020480
> =A0Rd Pntr =A0 =A0 =A020480
> =A0Length =A0 =A0 =A0 46592
> =A0Error termination in NtrErr:
> =A0NtrErr called from FIOCnC.
>
> After Consultation with CCl subscriber, I ran the program with linux,<= br> > Now, I have 67 negative frequencies,

Wow, a New World Record, I think

Sorry, but i norder to help =A0you one must see your result, I mean one mus= t
see the structure you calculated.

> Of =A0course the compound has been
> optimized and then Stable=3Drepopt has been done for it.
>
> %chk=3D3Cu-pydc2.chk
> =A0%mem=3D3000MB
> =A0%nprocshared=3D4
> =A0Will use up to =A0 =A04 processors via shared memory.
> =A0-------------------------------------------------------------------= ---
> =A0#p freq=3Dnoraman b3lyp chkbas geom=3Dallcheck scf=3D(direct,maxcyc= le=3D400,ti
> =A0ght)
> =A0.
> =A0.
> =A0.
> =A0.
> =A0.
> =A0Stoichiometry =A0 =A0C44H32Cu4N16O16(5)
> =A0Framework group =A0CI[X(C44H32Cu4N16O16)]
> =A0Deg. of freedom =A0 165
> =A0Full point group =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 CI =A0 =A0 =A0NOp = =A0 2
> =A0Largest Abelian subgroup =A0 =A0 =A0 =A0 CI =A0 =A0 =A0NOp =A0 2 > =A0Largest concise Abelian subgroup CI =A0 =A0 =A0NOp =A0 2
> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Standard orientatio= n:>
>
>


--

https://www.youtube.com/watch?v=3DtKmW1cLzo8Q


Krzysztof K. Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax: =A0+48(12)634-05-15
email: zborowsk:chemi= a.uj.edu.pl
gg 3817259
skype kzys70
www.che= mia.uj.edu.pl/~zborowsk



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY-.-ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST-.-ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--20cf307cfecc6c268e04da6a80b4-- From owner-chemistry@ccl.net Mon Apr 15 17:30:00 2013 From: "Andrew Yeung andrew.yeung*chem.tamu.edu" To: CCL Subject: CCL: Negative Frequencies in Tetrammer constructed by copper complex Message-Id: <-48556-130415161144-9433-JFyKs65igYhOLBw3p6ydlQ^^server.ccl.net> X-Original-From: Andrew Yeung Content-Type: multipart/alternative; boundary="------------030001020007040403010004" Date: Mon, 15 Apr 2013 15:11:37 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung]^[chem.tamu.edu] This is a multi-part message in MIME format. --------------030001020007040403010004 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Did you optimize the structure at the given theory/basis set to begin with? Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 Fax: 979 845 0158 On 2013-04-15 1:34 PM, Victor Rosas Garcia rosas.victor(!)gmail.com wrote: > what basis set did you use? If you are using ECPs (I'm guessing due to > the presence of Cu) I am not surprised you got many imaginary > frequencies. Same thing has happened to me in the past when using > ECPs (although not specifically with Cu). > > > 2013/4/14 zborowsk[#]chemia.uj.edu.pl > > > > > Sent to CCL by: zborowsk]^[chemia.uj.edu.pl > > > > > Sent to CCL by: "Zakieh Yousefi" [zakiehyousefi/./yahoo.com > ] > > > > Dear Sir/Madam > > > > Several month ago, I had a problem with computation of > frequencies of > > H-bonded tetramer constructed by Cu complex. I got such an error: > > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > > 512 > > defal = T LstWrd = 67072 FType=2 > FMxFil=10000 > > > > Number 0 > > Base 20480 > > End 67072 > > End1 67072 > > Wr Pntr 20480 > > Rd Pntr 20480 > > Length 46592 > > Error termination in NtrErr: > > NtrErr called from FIOCnC. > > > > After Consultation with CCl subscriber, I ran the program with > linux, > > Now, I have 67 negative frequencies, > > Wow, a New World Record, I think > > Sorry, but i norder to help you one must see your result, I mean > one must > see the structure you calculated. > > > Of course the compound has been > > optimized and then Stable=repopt has been done for it. > > > > %chk=3Cu-pydc2.chk > > %mem=3000MB > > %nprocshared=4 > > Will use up to 4 processors via shared memory. > > > ---------------------------------------------------------------------- > > #p freq=noraman b3lyp chkbas geom=allcheck > scf=(direct,maxcycle=400,ti > > ght) > > . > > . > > . > > . > > . > > Stoichiometry C44H32Cu4N16O16(5) > > Framework group CI[X(C44H32Cu4N16O16)] > > Deg. of freedom 165 > > Full point group CI NOp 2 > > Largest Abelian subgroup CI NOp 2 > > Largest concise Abelian subgroup CI NOp 2 > > Standard orientation:> > > > > > > > -- > > https://www.youtube.com/watch?v=tKmW1cLzo8Q > > > Krzysztof K. Zborowski > Faculty of Chemistry > Jagiellonian University > 3 Ingardena Street > 30-060 Krakow > Poland > phone: +48(12)632-4888 ext. 2064 or 2067 > fax: +48(12)634-05-15 > email: zborowsk:chemia.uj.edu.pl > gg 3817259 > skype kzys70 > www.chemia.uj.edu.pl/~zborowsk > > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY:_:ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST:_:ccl.net > or use> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --------------030001020007040403010004 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Did you optimize the structure at the given theory/basis set to begin with?
Andrew Yeung
Donald J. Darensbourg Research Group
Department of Chemistry, Texas A&M University
3255 TAMU
College Station, TX 77843-3255

Tel: 979 845 4837
Fax: 979 845 0158
On 2013-04-15 1:34 PM, Victor Rosas Garcia rosas.victor(!)gmail.com wrote:
what basis set did you use? If you are using ECPs (I'm guessing due to the presence of Cu) I am not surprised you got many imaginary frequencies.  Same thing has happened to me in the past when using ECPs (although not specifically with Cu).


2013/4/14 zborowsk[#]chemia.uj.edu.pl <owner-chemistry:_:ccl.net>

Sent to CCL by: zborowsk]^[chemia.uj.edu.pl

>
> Sent to CCL by: "Zakieh  Yousefi" [zakiehyousefi/./yahoo.com]
>
> Dear Sir/Madam
>
> Several month ago, I had a problem with computation of frequencies of
> H-bonded tetramer constructed by Cu complex. I got such an error:
>
>  dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =
>   512
>                    defal = T LstWrd =       67072 FType=2 FMxFil=10000
>
>  Number           0
>  Base         20480
>  End          67072
>  End1         67072
>  Wr Pntr      20480
>  Rd Pntr      20480
>  Length       46592
>  Error termination in NtrErr:
>  NtrErr called from FIOCnC.
>
> After Consultation with CCl subscriber, I ran the program with linux,
> Now, I have 67 negative frequencies,

Wow, a New World Record, I think

Sorry, but i norder to help  you one must see your result, I mean one must
see the structure you calculated.

> Of  course the compound has been
> optimized and then Stable=repopt has been done for it.
>
> %chk=3Cu-pydc2.chk
>  %mem=3000MB
>  %nprocshared=4
>  Will use up to    4 processors via shared memory.
>  ----------------------------------------------------------------------
>  #p freq=noraman b3lyp chkbas geom=allcheck scf=(direct,maxcycle=400,ti
>  ght)
>  .
>  .
>  .
>  .
>  .
>  Stoichiometry    C44H32Cu4N16O16(5)
>  Framework group  CI[X(C44H32Cu4N16O16)]
>  Deg. of freedom   165
>  Full point group                 CI      NOp   2
>  Largest Abelian subgroup         CI      NOp   2
>  Largest concise Abelian subgroup CI      NOp   2
>                          Standard orientation:>
>
>


--

https://www.youtube.com/watch?v=tKmW1cLzo8Q


Krzysztof K. Zborowski
Faculty of Chemistry
Jagiellonian University
3 Ingardena Street
30-060 Krakow
Poland
phone: +48(12)632-4888 ext. 2064 or 2067
fax:  +48(12)634-05-15
email: zborowsk:chemia.uj.edu.pl
gg 3817259
skype kzys70
www.chemia.uj.edu.pl/~zborowsk



E-mail to subscribers: CHEMISTRY:_:ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST:_:ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/




--------------030001020007040403010004--