From owner-chemistry@ccl.net Sun Apr 14 06:15:00 2013 From: "Zakieh Yousefi zakiehyousefi-x-yahoo.com" To: CCL Subject: CCL: Negative Frequencies in Tetrammer constructed by copper complex Message-Id: <-48553-130414060703-24631-tf95/L6URAONwJYYxRFMTw^^server.ccl.net> X-Original-From: "Zakieh Yousefi" Date: Sun, 14 Apr 2013 06:07:01 -0400 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, 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: From owner-chemistry@ccl.net Sun Apr 14 11:04:01 2013 From: "zborowsk[#]chemia.uj.edu.pl" To: CCL Subject: CCL: Negative Frequencies in Tetrammer constructed by copper complex Message-Id: <-48554-130414110059-23606-vwfZl1HNQJqJYsgQ95bsMA::server.ccl.net> X-Original-From: zborowsk_+_chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Sun, 14 Apr 2013 17:00:49 +0200 MIME-Version: 1.0 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