From owner-chemistry@ccl.net Sun Jul 1 00:31:01 2007 From: "Austin B. Yongye ayongye+/-chem.uga.edu" To: CCL Subject: CCL:G: HIIIsu3 basis set: Help Message-Id: <-34608-070630193657-11281-9O/yc7DhgOtwZ71vwyNiNg[-]server.ccl.net> X-Original-From: "Austin B. Yongye" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sat, 30 Jun 2007 19:05:15 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: "Austin B. Yongye" [ayongye[A]chem.uga.edu] Hi CCL members, Does anyone know how to convert a basis set meant for the Dalton program, to one that can be run in Gaussian? I would like to convert Dr. Helgaker's HIIIsu3 (meant for Dalton) basis set to a gaussian-compatible basis set file. Thanks, Austin- From owner-chemistry@ccl.net Sun Jul 1 03:46:01 2007 From: "Soren Eustis soren . jhu.edu" To: CCL Subject: CCL:G: MP2 Errors Message-Id: <-34609-070701032804-27521-Qn44Ow1BkozJxo+aF3a7ng/a\server.ccl.net> X-Original-From: "Soren Eustis" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0069_01C7BB87.62C18FE0" Date: Sun, 1 Jul 2007 02:27:33 -0400 MIME-Version: 1.0 Sent to CCL by: "Soren Eustis" [soren(!)jhu.edu] This is a multipart message in MIME format. ------=_NextPart_000_0069_01C7BB87.62C18FE0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Anyone have any ideas on this error I keep receiving from G03 when doing larger MP2 jobs? This current error is for a 14 atom system (8 heavy). I am wondering if I am running up against a limitation of memory (I am using 2GB) or diskspace (allowing 10GB). I am running on a dual 3GHz xeon system. . Inv2: IOpt= 1 Iter= 1 AM= 1.23D-14 Conv= 1.00D-12. Inverted reduced A of dimension 408 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 183500800. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 203957535 In DefCFB: NBatch= 1, ICI= 35, ICA=170, LFMax= 29 Large arrays: LIAPS= 1946796480, LIARS= 390843600 words. Internal consistency error detected in FileIO for unit 1 I= 6 J= 0 IFail= 1. dumping /fiocom/, unit = 1 NFiles = 102 SizExt = 524288 WInBlk = 512 defal = T LstWrd = -1657244160 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 22 23 Base 74894504 1955328 6093824 60264448 69413888-1657776128 6226944 14673920 End 74894848 1958400 6142976 60306432 70628864-1657244160 14673564 48862620 End1 74894848 1958400 6142976 60306432 70628864 . Thanks! Soren N. Eustis Graduate Research Assistant Department of Chemistry Johns Hopkins University Remsen Hall 3400 N Charles Street Baltimore, MD 21218 (410) 516-4675 (office) (410) 925-5167 (cell) (410) 516-8420 (fax) soren*jhu.edu ------=_NextPart_000_0069_01C7BB87.62C18FE0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Anyone have any ideas on this error I keep = receiving from G03 when doing larger MP2 jobs? This current error is for a 14 = atom system (8 heavy). I am wondering if I am running up against a = limitation of memory (I am using 2GB) or diskspace (allowing 10GB). I am = running on a dual 3GHz xeon system.

…

Inv2: IOpt=3D 1 Iter=3D 1 AM=3D = 1.23D-14 Conv=3D 1.00D-12.

Inverted reduced A of = dimension 408 with in-core refinement.

End of Minotr Frequency-dependent properties file 721 does not exist.

MDV=3D = 183500800.

Form MO integral derivatives with frozen-active canonical formalism.

Discarding MO = integrals.

&= nbsp; Reordered first order wavefunction length =3D = 203957535

In DefCFB: NBatch=3D 1, = ICI=3D 35, ICA=3D170, LFMax=3D 29

&= nbsp; Large arrays: LIAPS=3D 1946796480, LIARS=3D 390843600 = words.

Internal consistency error detected = in FileIO for unit 1 I=3D 6 J=3D 0 IFail=3D = 1.

dumping /fiocom/, unit =3D 1 NFiles =3D 102 SizExt =3D 524288 WInBlk =3D 512

&= nbsp; defal =3D T LstWrd =3D -1657244160 FType=3D2 = FMxFil=3D10000

Number &= nbsp; 0 0 0 = 0 0 0 22 = 23

Base 74894504 1955328 6093824 60264448 69413888-1657776128 = 6226944 14673920

End 74894848 1958400 6142976 60306432 70628864-1657244160 = 14673564 48862620

End1 74894848 1958400 6142976 60306432 70628864

…

Thanks!

Soren N. Eustis

Graduate Research Assistant

Department of Chemistry

Johns Hopkins University

Remsen Hall

3400 N Charles Street

Baltimore, MD 21218

(410) 516-4675 (office)

(410) 925-5167 (cell)

(410) 516-8420 (fax)

soren*jhu.edu=

------=_NextPart_000_0069_01C7BB87.62C18FE0-- From owner-chemistry@ccl.net Sun Jul 1 07:29:00 2007 From: "Sena Jr, D. M. dnz~~fisica.ufc.br" To: CCL Subject: CCL:G: HIIIsu3 basis set: Help Message-Id: <-34610-070701072406-3281-98BATifLAWO6+3brC2uz7g- -server.ccl.net> X-Original-From: "Sena Jr, D. M." Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 1 Jul 2007 08:23:47 -0300 MIME-Version: 1.0 Sent to CCL by: "Sena Jr, D. M." [dnz/a\fisica.ufc.br] Dear Austin, you can use the Basis Set Exchange Portal (https://bse.pnl.gov/bse/portal). If the basis you want is not listed there, please search the list archive for Dr. Ryan Olson message, a couple of weeks ago, for detailed instructions on how to proceed. Regards, Diniz Maciel On 6/30/07, Austin B. Yongye ayongye+/-chem.uga.edu wrote: > > Sent to CCL by: "Austin B. Yongye" [ayongye[A]chem.uga.edu] > Hi CCL members, > Does anyone know how to convert a basis set meant for the Dalton program, > to one that can be run in Gaussian? I would like to convert Dr. Helgaker's > HIIIsu3 (meant for Dalton) basis set to a gaussian-compatible basis set > file. > Thanks, > Austin- From owner-chemistry@ccl.net Sun Jul 1 11:49:00 2007 From: "errol lewars elewars%%trentu.ca" To: CCL Subject: CCL:G: MP2 Errors Message-Id: <-34611-070701101852-16458-K1r+YZhtKbqO3L2ZFfZ8pw~!~server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Sun, 01 Jul 2007 10:18:49 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars|,|trentu.ca] 2007 June 30 MP2 frequencies are demanding of diskspace; I suspect this is your problem. This is from the output of an opt/freq job of mine that ran out of space: ------ Inv2: IOpt= 1 Iter= 1 AM= 5.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 423 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 100000000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 238274450 WUsed= 175389619 WInt= 912284 WEnd= 747087360 Dk804= 373565875. Dk1111= 0. Dk1112= 1239834850. MaxDsk= 2013265920 LAFull= 238274450 DskLim= 2013265920. NUsed=-1001406883. 2408379165. 1743778228. 1688633150. 1433821791. 1263947551. In DefCFB: NBatch= 1, ICI= 59, ICA=185, LFMax= 24 Large arrays: LIAPS= 0, LIARS= 279642300 words. Illegal file or unit passed to FileIO. FileIO: IOper= 1 IFilNo(1)= 0 Len= 691200 IPos= 0 Q= 152696688 dumping /fiocom/, unit = 1 NFiles = 99 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 923437568 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 0 Base 169561700 1353216 1625600 1445376 4533248 3820544 165799936 1451520 End 169562112 1354240 1805312 1446912 4795392 3910656 166154240 1474560 End1 169562112 1354240 1805312 1446912 4795392 3910656 166154240 1474560 Wr Pntr 169561700 1353216 1625600 1445376 4533248 3820544 161501184 1451520 Rd Pntr 169561700 1353216 1625600 1445376 4533248 3820544 161501184 1451520 Length 412 1024 179712 1536 262144 90112 354304 23040 Number 0 22 23 501 502 503 507 508 Base 701960192 8130560 37252096 303104 310784 385536 386560 893440 End 923437568 37251780 156389321 304104 332834 385627 556562 893455 End1 923437568 37252096 156389376 304128 333312 386048 557056 893952 Wr Pntr 169561700 8130560 37252096 303104 310784 385536 386560 893440 Rd Pntr 169561700 8130560 156389321 303104 310784 385536 386560 893440 Length 221477376 29121220 119137225 1000 22050 91 170002 15 Number 511 514 515 516 517 518 520 521 Base 777728 1107968 988160 898048 1288192 1198080 896512 887808 End 779269 1137858 1107720 987718 1292584 1287750 896517 887843 End1 779776 1138176 1107968 988160 1292800 1288192 897024 888320 Wr Pntr 777728 1107968 988160 898048 1288192 1198080 896512 887808 Rd Pntr 777728 1107968 988160 898048 1288192 1198080 896512 887808 Length 1541 29890 119560 89670 4392 89670 5 35 Number 522 523 524 526 528 530 532 534 Base 1444864 1292800 1474560 1293312 1534464 1414656 1565184 1595392 End 1445352 1293288 1534096 1352848 1564354 1444546 1595074 1625282 End1 1445376 1293312 1534464 1353216 1564672 1444864 1595392 1625600 Wr Pntr 1444864 1292800 1474560 1293312 1534464 1414656 1565184 1595392 Rd Pntr 1445108 1292800 1534096 1293312 1534464 1414656 1565184 1595392 Length 488 488 59536 59536 29890 29890 29890 29890 Number 536 538 545 547 548 551 552 559 Base 1354240 1384448 1448960 1448448 1835520 886784 885760 890368 End 1384130 1414338 1448974 1448904 1891152 886809 885774 890369 End1 1384448 1414656 1449472 1448960 1891328 887296 886272 890880 Wr Pntr 1354240 1384448 1448960 1448448 1835520 886784 885760 890368 Rd Pntr 1354240 1384448 1448974 1448448 1835520 886784 885760 890368 Length 29890 29890 14 456 55632 25 14 1 Number 562 563 565 569 570 571 575 577 Base 780288 1564672 892928 1447424 557056 1805312 768000 891904 End 885750 1564794 892962 1447425 767056 1835202 777237 891929 End1 885760 1565184 893440 1447936 767488 1835520 777728 892416 Wr Pntr 780288 1564672 892928 1447424 557056 1805312 768000 891904 Rd Pntr 780288 1564672 892928 1447424 557056 1805312 768000 891904 Length 105462 122 34 1 210000 29890 9237 25 Number 579 580 581 582 583 584 585 588 Base 886272 889856 892416 891392 890880 893952 1449984 2026496 End 886281 890100 892570 891758 890890 894060 1451469 2116166 End1 886784 890368 892928 891904 891392 894464 1451520 2116608 Wr Pntr 886272 889856 892416 891392 890880 893952 1449984 2026496 Rd Pntr 886272 889856 892416 891392 890880 893952 1449984 2026496 Length 9 244 154 366 10 108 1485 89670 Number 589 590 591 592 593 594 596 598 Base 2116608 156389376 3910656 166154240 167857970 158093312 159797248 333312 End 3820338 158093106 4532811 167857970 169561700 159797042 161500978 333314 End1 3820544 158093312 4533248 167857970 169561700 159797248 161501184 333824 Wr Pntr 2116608 156389376 3910656 166154240 167857970 158093312 159797248 333312 Rd Pntr 2116608 156389376 3910656 166154240 167857970 159797042 161500978 333312 Length 1703730 1703730 622155 1703730 1703730 1703730 1703730 2 Number 603 605 606 607 619 631 634 651 Base 897024 897536 1446912 1447936 894464 1891328 4795392 172956160 End 897025 897537 1447156 1448058 895465 1988570 4914960 176349712 End1 897536 898048 1447424 1448448 895488 1988608 4915200 176350208 Wr Pntr 897024 897536 1446912 1447936 894464 1891328 4795392 176349712 Rd Pntr 897024 897536 1446912 1447936 894464 1891328 4795392 172956160 Length 1 1 244 122 1001 97242 119568 3393552 Number 656 657 658 665 670 674 685 694 Base 1988608 161501184 4915200 386048 888320 767488 1138176 1449472 End 2026314 165799668 8130144 386401 889532 767630 1197712 1449928 End1 2026496 165799936 8130560 386560 889856 768000 1198080 1449984 Wr Pntr 1988608 161501184 4915200 386048 888320 767488 1138176 1449472 Rd Pntr 1988608 161501184 4915200 386048 889532 767488 1138176 1449472 Length 37706 4298484 3214944 353 1212 142 59536 456 Number 695 698 701 989 991 992 993 994 Base 895488 887296 779776 304128 307200 306688 302592 20480 End 896074 887404 780001 306628 310481 306693 302692 20510 End1 896512 887808 780288 306688 310784 307200 303104 20992 Wr Pntr 895488 887296 779776 304128 307200 306688 302592 20480 Rd Pntr 895488 887296 779776 304128 310481 306693 302692 20510 Length 586 108 225 2500 3281 5 100 30 Number 995 996 997 998 999 9994 9995 9996 Base 302080 21504 22016 20992 333824 422317568 418923520 416774144 End 302090 21604 302022 21042 385076 701959868 422317072 418923386 End1 302592 22016 302080 21504 385536 701960192 422317568 418923520 Wr Pntr 302080 21504 22016 20992 333824 507489132 422317072 418923386 Rd Pntr 302090 21604 302022 21042 335076 426177248 419744092 416774144 Length 10 100 280006 50 51252 279642300 3393552 2149242 Number 9997 9998 9999 Base 414624768 176350208 169562112 End 416774010 414624658 172955664 End1 416774144 414624768 172956160 Wr Pntr 416774010 414624658 172955664 Rd Pntr 414624768 176350208 172955664 Length 2149242 238274450 3393552 dumping /fiocom/, unit = 2 NFiles = 38 SizExt = 0 WInBlk = 512 defal = F LstWrd = 1053184 FType=2 FMxFil=10000 Number 0 0 0 501 502 503 508 511 Base 20499 822864 932351 213439 214439 920267 33538 236489 End 32326 822883 1053184 214439 236489 920358 33553 238030 End1 32326 822883 1053184 214439 236489 920358 33553 238030 Wr Pntr 20499 822864 932351 213439 214439 920267 33538 236489 Rd Pntr 20499 822864 932351 213439 214439 920267 33538 236489 Length 11827 19 120833 1000 22050 91 15 1541 Number 520 521 522 524 526 536 538 545 Base 628630 642961 33603 643010 702546 153659 183549 642996 End 628635 642996 34091 702546 762082 183549 213439 643010 End1 628635 642996 34091 702546 762082 183549 213439 643010 Wr Pntr 628630 642961 33603 643010 702546 153659 183549 642996 Rd Pntr 628630 642961 33603 643010 702546 153659 183549 642996 Length 5 35 488 59536 59536 29890 29890 14 Number 551 552 562 569 575 584 585 603 Base 628649 628635 523168 628674 628675 238383 238491 763083 End 628674 628649 628630 628675 642961 238491 239976 822864 End1 628674 628649 628630 628675 642961 238491 239976 822864 Wr Pntr 628649 628635 523168 628674 628675 238383 238491 763083 Rd Pntr 628649 628635 523168 628674 628675 238383 238491 763083 Length 25 14 105462 1 14286 108 1485 59781 Number 605 619 631 634 665 670 674 695 Base 20480 762082 822883 34091 238030 32326 920125 239976 End 20499 763083 920125 153659 238383 33538 920267 240562 End1 20499 763083 920125 153659 238383 33538 920267 240562 Wr Pntr 20480 762082 822883 34091 238030 32326 920125 239976 Rd Pntr 20480 762082 822883 34091 238030 32326 920125 239976 Length 19 1001 97242 119568 353 1212 142 586 Number 698 701 989 993 997 998 Base 920358 920466 240562 243062 243162 33553 End 920466 932351 243062 243162 523168 33603 End1 920466 932351 243062 243162 523168 33603 Wr Pntr 920358 920466 240562 243062 243162 33553 Rd Pntr 920358 920466 240562 243062 243162 33553 Length 108 11885 2500 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. -------------- The molecule was an oligomer with 16 heavy atoms ; the opt worked but the freqs failed ( the next lower molecule, with 11 heavies, worked). The input was: %chk=2007June22_MP2_13cC1 %Mem=100000000 %rwf=a,240mw,b,240mw,c,240mw,d,240mw,e,240mw,f,240mw,g,240mw,h,-1 # MP2/6-31G* Opt(MNDOFC, MaxCycle=99) Freq Maxdisk=15360MB Input: molecule 13C, C1, AM1, acyclic "trimer" with no imag freqs 0 1 6 -0.624202319 -0.367747164 -4.986586744 8 -0.534277367 0.431566439 -3.850488123 7 0.257351846 -0.032852843 -2.876222836 7 0.508602492 0.859979513 -2.072168389 8 -1.725529090 0.065944821 -5.628378589 1 -1.789001384 -0.425249548 -6.469132255 8 0.146361203 -1.236474237 -5.361094038 6 1.310209813 0.599300255 -0.906945295 8 0.589207791 -0.158566301 0.041371587 7 0.881468650 0.047723616 1.330332457 7 0.348149517 -0.808986800 2.027268091 8 2.438047822 1.007868715 -0.683975137 6 0.487499231 -0.790549321 3.461790419 8 1.106100476 -1.604570605 4.132815536 8 -0.239286008 0.258019985 4.033552938 7 -0.727478302 0.056666496 5.278559148 7 -1.010098878 1.116799694 5.806982918 1 -1.423126131 0.981127073 6.722318367 Repeating the calc with Freq=Numer worked; but numerical freqs take ca. 10x as long as analytical ones. E. Lewars ================================================== Soren Eustis soren . jhu.edu wrote: > Anyone have any ideas on this error I keep receiving from G03 when > doing larger MP2 jobs? This current error is for a 14 atom system (8 > heavy). I am wondering if I am running up against a limitation of > memory (I am using 2GB) or diskspace (allowing 10GB). I am running on > a dual 3GHz xeon system. > > � > > Inv2: IOpt= 1 Iter= 1 AM= 1.23D-14 Conv= 1.00D-12. > > Inverted reduced A of dimension 408 with in-core refinement. > > End of Minotr Frequency-dependent properties file 721 does not exist. > > MDV= 183500800. > > Form MO integral derivatives with frozen-active canonical formalism. > > Discarding MO integrals. > > Reordered first order wavefunction length = 203957535 > > In DefCFB: NBatch= 1, ICI= 35, ICA=170, LFMax= 29 > > Large arrays: LIAPS= 1946796480, LIARS= 390843600 words. > > Internal consistency error detected in FileIO for unit 1 I= 6 J= 0 > IFail= 1. > > dumping /fiocom/, unit = 1 NFiles = 102 SizExt = 524288 WInBlk = 512 > > defal = T LstWrd = -1657244160 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 0 22 23 > > Base 74894504 1955328 6093824 60264448 69413888-1657776128 6226944 > 14673920 > > End 74894848 1958400 6142976 60306432 70628864-1657244160 14673564 > 48862620 > > End1 74894848 1958400 6142976 60306432 70628864 > > � > > Thanks! > > Soren N. Eustis > > Graduate Research Assistant > > Department of Chemistry > > Johns Hopkins University > > Remsen Hall > > 3400 N Charles Street > > Baltimore, MD 21218 > > (410) 516-4675 (office) > > (410) 925-5167 (cell) > > (410) 516-8420 (fax) > > soren- -jhu.edu >