From owner-chemistry@ccl.net Sat Dec 15 03:50:00 2007 From: "Jerome Kieffer jerome.Kieffer%x%terre-adelie.org" To: CCL Subject: CCL: forum for programming questions Message-Id: <-35861-071215031710-21455-mECEtd1PPRgNec1/1COwSQ!=!server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-15 Date: Sat, 15 Dec 2007 09:18:26 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer : terre-adelie.org] On Fri, 14 Dec 2007 14:59:31 -0500 "Brian Austin baustin%a%berkeley.edu" wrote: >=20 > Sent to CCL by: "Brian Austin" [baustin+/-berkeley.edu] > Hi CCL'ers, >=20 > Sometimes in my work, I encounter a programming question that surely has = a well known answer, but does not seem to be addressed by any easily-found = FAQ's. For example, it can take days to figure out how to do something simp= le like redirect stdout. Who do you turn to? Can anyone reccommend a good f= orum for asking these questions? Do you know of an open-source chat room? >=20 You should contact the nearest linux-user-group, they usualy have mailing lists and /or IRC channels. Regards, =20 --=20 J=E9r=F4me KIEFFER : http://www.terre-adelie.org =C0 v=E9lo, prendre une rue =E0 contre-sens est moins dangeureux que prendre un boulevard dans le sens l=E9gal. =C0 qui la faute ? From owner-chemistry@ccl.net Sat Dec 15 09:21:01 2007 From: "Tom Stockfisch t.stockfisch_._cox.net" To: CCL Subject: CCL: forum for programming questions Message-Id: <-35862-071214210812-13779-hiR/g/PxkWBPXW6a1qx+Gg _ server.ccl.net> X-Original-From: Tom Stockfisch Content-Type: multipart/alternative; boundary=Apple-Mail-1-331851084 Date: Fri, 14 Dec 2007 17:33:03 -0800 Mime-Version: 1.0 (Apple Message framework v752.3) Sent to CCL by: Tom Stockfisch [t.stockfisch(a)cox.net] --Apple-Mail-1-331851084 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Brian - http://www.c-faq.com/stdio/freopen.html has an answer to your particular question this time. I would check faq's before messing around w/ newsgroups themselves for problems that you figure have been answered before. Tom Stockfisch t.stockfisch_+_cox.net http://www.tstockfisch.com On Dec 14, 2007, at 11:59 AM, Brian Austin baustin%a%berkeley.edu wrote: > > Sent to CCL by: "Brian Austin" [baustin+/-berkeley.edu] > Hi CCL'ers, > > Sometimes in my work, I encounter a programming question that > surely has a well known answer, but does not seem to be addressed > by any easily-found FAQ's. For example, it can take days to figure > out how to do something simple like redirect stdout. Who do you > turn to? Can anyone reccommend a good forum for asking these > questions? Do you know of an open-source chat room? > > Thanks > -Brian > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > --Apple-Mail-1-331851084 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Brian -


has an answer to your = particular question this time. =A0I would check faq's before messing = around w/
newsgroups themselves for problems that you figure = have been answered before.

Tom = Stockfisch
http://www.tstockfisch.com


=

On Dec 14, 2007, at 11:59 AM, Brian Austin = baustin%a%berkeley.edu wrote:


Sent to = CCL by: "Brian=A0 Austin" = [baustin+/-berkeley.edu]
Hi = CCL'ers,

Sometimes in my work, I encounter a programming = question that surely has a well known answer, but does not seem to be = addressed by any easily-found FAQ's. For example, it can take days to = figure out how to do something simple like redirect stdout. Who do you = turn to? Can anyone reccommend a good forum for asking these questions? = Do you know of an open-source chat room?

-Brian



-=3D This is automatically added = to each message by the mailing script =3D-
To = recover the email address of the author of the message, please = change
the strange characters on the = top line to the _+_ sign. You can also
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= --Apple-Mail-1-331851084-- From owner-chemistry@ccl.net Sat Dec 15 12:49:00 2007 From: "mustafa emirik mustafaemirik_+_hotmail.com" To: CCL Subject: CCL:G: cbs-qb3 Message-Id: <-35863-071215111459-23743-SyRiFbMDgTgNYq5qCWjzkw[-]server.ccl.net> X-Original-From: "mustafa emirik" Date: Sat, 15 Dec 2007 11:14:55 -0500 Sent to CCL by: "mustafa emirik" [mustafaemirik===hotmail.com] when I run the cbs-qb3 in gaussian03 for C11H8N6O4 it is ended WARNING message like this. please help me how can solve this problem. thanks to all subscribers... **** Warning!!: The largest alpha MO coefficient is 0.16152174D+03 Estimate disk for full transformation 1445218449 words. Semi-Direct transformation. Bad length for file. FileIO: IOper= 0 IFilNo(1)= 201 Len= -1369672788 IPos= 0 Q= 6424808 dumping /fiocom/, unit = 1 NFiles = 73 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 86652928 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 25 110 Base 2375680 2194944 3704320 2898944 2370048 12394496 3667456 3685888 End 2380800 2195968 12050432 3418112 2371584 86652928 3685423 3703855 End1 2380800 2195968 12050432 3418112 2371584 86652928 3685888 3704320 Wr Pntr 2375680 2194944 3667456 2898944 2370048 12394496 3667456 3685888 Rd Pntr 2375680 2194944 3667456 2898944 2370048 12394496 3667456 3685888 Length 5120 1024 8346112 519168 1536 74258432 17967 17967 Number 501 502 503 507 508 514 515 516 Base 303104 310784 385536 387072 882688 1492992 1147392 888320 End 304104 332834 385726 557074 882703 1579312 1492672 1147280 End1 304128 333312 386048 557568 883200 1579520 1492992 1147392 Wr Pntr 303104 310784 385536 387072 882688 1492992 1147392 888320 Rd Pntr 303104 310784 385536 387072 882688 1492992 1147392 888320 Length 1000 22050 190 170002 15 86320 345280 258960 Number 517 518 520 521 522 523 524 526 Base 2010112 1751040 886784 876032 2282496 2022400 2380800 2023424 End 2022147 2010000 886789 876067 2283322 2023226 2552195 2194819 End1 2022400 2010112 887296 876544 2283520 2023424 2552320 2194944 Wr Pntr 2010112 1751040 886784 876032 2282496 2022400 2380800 2023424 Rd Pntr 2010112 1751040 886784 876032 2282496 2022400 2380800 2023424 Length 12035 258960 5 35 826 826 171395 171395 Number 528 530 532 534 536 538 545 547 Base 2552320 2195968 2639360 2283520 2725888 2812416 2374144 2373120 End 2638640 2282288 2725680 2369840 2812208 2898736 2374158 2373904 End1 2638848 2282496 2725888 2370048 2812416 2898944 2374656 2374144 Wr Pntr 2552320 2195968 2639360 2283520 2725888 2812416 2374144 2373120 Rd Pntr 2552320 2195968 2639360 2283520 2725888 2812416 2374158 2373512 Length 86320 86320 86320 86320 86320 86320 14 784 Number 548 551 552 559 562 563 565 569 Base 3504640 875008 873984 879104 768512 2638848 882176 2372096 End 3667320 875033 874000 879105 873980 2639056 882237 2372097 End1 3667456 875520 874496 879616 873984 2639360 882688 2372608 Wr Pntr 3504640 875008 873984 879104 768512 2638848 882176 2372096 Rd Pntr 3667320 875033 873984 879104 873980 2638848 882237 2372096 Length 162680 25 16 1 105468 208 61 1 Number 570 571 577 579 580 581 582 583 Base 557568 3418112 881152 874496 878592 881664 880128 879616 End 767568 3504432 881177 874511 879008 881904 880751 879631 End1 768000 3504640 881664 875008 879104 882176 881152 880128 Wr Pntr 557568 3418112 881152 874496 878592 881664 880128 879616 Rd Pntr 557568 3418112 881152 874496 879008 881904 880128 879616 Length 210000 86320 25 15 416 240 623 15 Number 584 598 603 605 606 607 619 634 Base 883200 333312 887296 887808 2371584 2372608 883712 12050432 End 883374 333314 887297 887809 2371998 2372804 885307 12394056 End1 883712 333824 887808 888320 2372096 2373120 885760 12394496 Wr Pntr 883200 333312 887296 887808 2371584 2372608 883712 12050432 Rd Pntr 883200 333312 887296 887808 2371584 2372804 883712 12050432 Length 174 2 1 1 414 196 1595 343624 Number 665 670 674 685 694 695 698 989 Base 386048 876544 768000 1579520 2374656 885760 875520 304128 End 387032 878547 768221 1750915 2375440 886687 875694 306628 End1 387072 878592 768512 1751040 2375680 886784 876032 306688 Wr Pntr 386048 876544 768000 1579520 2374656 885760 875520 304128 Rd Pntr 386048 878547 768000 1579520 2374656 885760 875520 304128 Length 984 2003 221 171395 784 927 174 2500 Number 991 992 993 994 995 996 997 998 Base 307200 306688 302592 20480 302080 21504 22016 20992 End 310481 306693 302692 20510 302090 21604 302022 21042 End1 310784 307200 303104 20992 302592 22016 302080 21504 Wr Pntr 307200 306688 302592 20480 302080 21504 22016 20992 Rd Pntr 310481 306693 302692 20510 302090 21604 302022 21042 Length 3281 5 100 30 10 100 280006 50 Number 999 Base 333824 End 385076 End1 385536 Wr Pntr 333824 Rd Pntr 335076 Length 51252 dumping /fiocom/, unit = 2 NFiles = 43 SizExt = 0 WInBlk = 512 defal = F LstWrd = 2372096 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 0 Base 1412865 546687 994190 1471109 1504432 20480 22740 2371477 End 1412867 569306 1048283 1503847 2280525 22675 23592 2372096 End1 1412867 569306 1048283 1503847 2280525 22675 23592 2372096 Wr Pntr 1412865 546687 994190 1471109 1504432 20480 22740 2371477 Rd Pntr 1412865 546687 994190 1471109 1504432 20480 22740 2371477 Length 2 22619 54093 32738 776093 2195 852 619 Number 501 502 503 508 511 520 521 522 Base 569306 570306 1504068 22675 592356 994144 1048283 29597 End 570306 592356 1504258 22690 603985 994149 1048318 30423 End1 570306 592356 1504258 22690 603985 994149 1048318 30423 Wr Pntr 569306 570306 1504068 22675 592356 994144 1048283 29597 Rd Pntr 569306 570306 1504068 22675 592356 994144 1048283 29597 Length 1000 22050 190 15 11629 5 35 826 Number 524 526 536 538 545 551 552 558 Base 1048318 1229794 374047 460367 1470738 994165 994149 23592 End 1229794 1411270 460367 546687 1470752 994190 994165 27594 End1 1229794 1411270 460367 546687 1470752 994190 994165 27594 Wr Pntr 1048318 1229794 374047 460367 1470738 994165 994149 23592 Rd Pntr 1048318 1229794 374047 460367 1470738 994165 994149 23592 Length 181476 181476 86320 86320 14 25 16 4002 Number 562 569 575 584 585 603 605 619 Base 888676 1416725 1416726 604969 1412897 2280525 1412867 1411270 End 994144 1416726 1470738 605143 1416725 2371477 1412897 1412865 End1 994144 1416726 1470738 605143 1416725 2371477 1412897 1412865 Wr Pntr 888676 1416725 1416726 604969 1412897 2280525 1412867 1411270 Rd Pntr 888676 1416725 1416726 604969 1412897 2280525 1412867 1411270 Length 105468 1 54012 174 3828 90952 30 1595 Number 634 665 670 674 695 698 701 989 Base 30423 603985 27594 1503847 605143 1504258 1470752 606070 End 374047 604969 29597 1504068 606070 1504432 1471109 608570 End1 374047 604969 29597 1504068 606070 1504432 1471109 608570 Wr Pntr 30423 603985 27594 1503847 605143 1504258 1470752 606070 Rd Pntr 30423 603985 27594 1503847 605143 1504258 1470752 606070 Length 343624 984 2003 221 927 174 357 2500 Number 993 997 998 Base 608570 608670 22690 End 608670 888676 22740 End1 608670 888676 22740 Wr Pntr 608570 608670 22690 Rd Pntr 608570 608670 22690 Length 100 280006 50 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Length 45568 Error termination in NtrErr: NtrErr Called from FileIO. From owner-chemistry@ccl.net Sat Dec 15 13:24:00 2007 From: "Jens Spanget-Larsen spanget(!)ruc.dk" To: CCL Subject: CCL:G: Overtone Frequency Calculations in Gaussian Message-Id: <-35864-071215131736-14925-kG5VhhWi3X2YezC8xLlChw###server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 15 Dec 2007 18:21:51 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget[#]ruc.dk] Dear Roman, it is not clear from the information in the enclosed part of your Gaussian printout that the computation has actually stopped. Are you sure that it has really stopped? Calculations with the option freq=anharmonic tend to use an incredidable amount of cpu time, they may seem to last forever and ever and never finish! - I suggest you submit some jobs with very small and medium sized molecules in order to get a feeling for this type of calculation and the required computer times. Yours, Jens >--< -------------------------------------------------- JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget]![ruc.dk DK-4000 Roskilde, Denmark http://ruc.dk/~spanget -------------------------------------------------- Quoting "Roman D. Gorbunov rgorbuno/aaecom.yu.edu" : > > Sent to CCL by: "Roman D. Gorbunov" [rgorbuno]=[aecom.yu.edu] > Dear CCL Subscribers, > > I need to calculate overtone anharmonicities with the Gaussian. Trying to do > that I have included the following keywords into my input file: > #B3LYP/6-31+G(d) GFINPUT IOP(7/33=1) Freq=(HPModes,Anharmonic) > > And i cannot get the "Normal Termination". The calculations stop with the > following message: > -------------------------------------------------------------- > **** Warning!!: The largest alpha MO coefficient is 0.71988579D+02 > > Symmetrizing basis deriv contribution to polar: > IMax=3 JMax=2 DiffMx= 0.00D+00 > G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. > FoFDir/FoFCou used for L=0 through L=2. > Differentiating once with respect to electric field. > with respect to dipole field. > Differentiating once with respect to nuclear coordinates. > Store integrals in memory, NReq= 148451441. > There are 51 degrees of freedom in the 1st order CPHF. > 48 vectors were produced by pass 0. > AX will form 48 AO Fock derivatives at one time. > 48 vectors were produced by pass 1. > -------------------------------------------------------------- > > It should be mentioned that the problem is related with the "Anharmonic" > keyword (since without it I get the "Normal Termination"). > > Could you pleas help with this problem? > > Roman