From owner-chemistry@ccl.net Tue Apr 21 00:20:00 2009 From: "Charity Flener flener,illinois.edu" To: CCL Subject: CCL:G: Methods Message-Id: <-39121-090420172350-9193-PfZ1xEZNe/RXbdly124K3w##server.ccl.net> X-Original-From: Charity Flener Content-Type: multipart/alternative; boundary=000e0cd25016ad1369046803242d Date: Mon, 20 Apr 2009 23:23:36 +0200 MIME-Version: 1.0 Sent to CCL by: Charity Flener [flener(_)illinois.edu] --000e0cd25016ad1369046803242d Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable A really good reference for the latest (as of 2007) DFT methods is J. Chem Phys. A, 2007, 11, 10439-10452 General Performance of Density Functionals by Sergio Filipe Sousa, Pedro Alexandrino, and Maria Joao Ramos The article summarizes a lot (not all) of the current benchmark literature for various density functionals. The table on page 10443 lists which functionals are implemented in standard computational chemistry codes, original references for the DFT methods, the type of DFT functional, the year the functional first appeared in literature, and the amount of Hartree Fock exchange incorporated into each functional. The vendor websites ussually provide a list for the available methods but these lists are not complete. See Gaussian03 http://www.gaussian.com/g_ur/k_dft.htm Turbomole http://www.cosmologic.de/index.php?cosId=3D3050&crId=3D3 However, if you want more up to implement the newer functionals (such as Truhlar's M05-2X and Grimme's PBE-D), you have to contact the authors. Truhlar functionals http://comp.chem.umn.edu/info/DFT.htm I hope that helps! Finding information about the various functionals is a very time-consuming task. As a follow-up to this email, is it possible to create a database similar t= o the basis-Set exchange that lists the programs that the various functionals are implemented and references that describe when the first functional appeared? (Including the keywords necessary to run the functionals correctly.) Charity On Mon, Apr 20, 2009 at 11:06 AM, Chris Dickson c.n.dickson-#-sms.ed.ac.uk = < owner-chemistry(-)ccl.net> wrote: > On the ccl.net site there is an introduction to computational chemistry > [0] along with a list of references for further reading. One book I found > very informative was "Introduction to Computational Chemistry" by Frank > Jenson (John Wiley & Sons) which was available in our library. > > Regards, > Chris > > [0] http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html > > > ------------------------------ > *From:* Sebastian Kozuch kozuchs(_)yahoo.com > *To:* "Dickson, Chris " > *Sent:* Monday, 20 April, 2009 2:24:33 PM > *Subject:* CCL: Methods > > I'm looking for a good database of quantum chemistry methods (dft, hf, > cc,...) with updated and clear information of their basic ideas, > performances and maybe programs that include them. I'm enjoying now Crame= r's > book (Essentials of computational chemistry) but I cannot expect one book= to > have everything. Is there in the web some kind of good compendium (maybe = a > wiki) that lists methods with up to date information and references? > Thanks. > > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ..........Sebastian Kozuch........... > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ...The Lise Meitner-Minerva Center... > .for Computational Quantum Chemistry. > ...Hebrew University of Jerusalem.... > .....kozuchs]=3D[yfaat.ch.huji.ac.il..... > http://yfaat.ch.huji.ac.il/kozuch.htm > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > > --=20 Charity Flener Fulbright Fellow Phillips-Universit=E4t Marburg flener(-)illinois.edu --000e0cd25016ad1369046803242d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable A really good reference for the latest (as of 2007) DFT methods is

J= . Chem Phys. A, 2007, 11, 10439-10452

General Performance of Density= Functionals
by Sergio Filipe Sousa, Pedro Alexandrino, and Maria Joao = Ramos

The article summarizes a lot (not all) of the current benchmark literature for various density functionals. The table on page 10443 lists which functionals are implemented in standard computational chemistry codes, original references for the DFT methods, the type of DFT functional, the year the functional first appeared in literature, and the amount of Hartree Fock exchange incorporated into each functional.

The vendor websites ussually provide a list for the available methods b= ut these lists are not complete.

See
Gaussian03
http://www.gaussia= n.com/g_ur/k_dft.htm
Turbomole
http://www.cosmologic.de/index.php?cosId=3D30= 50&crId=3D3

However, if you want more up to implement the newer functionals (such as Truhlar's M05-2X and Grimme's PBE-D), you have to contact the autho= rs.

Truhlar functionals
http://comp.chem.umn.edu/info/DFT.htm

I hope= that helps!=A0 Finding information about the various functionals is a very= time-consuming task.

As a follow-up to this email, is it possible to create a database similar to the basis-Set exchange that lists the programs that the various functionals are implemented and references that describe when the first functional appeared? (Including the keywords necessary to run the functionals correctly.)

Charity

On Mon, Apr 20, = 2009 at 11:06 AM, Chris Dickson c.n.dickson-#-sms.ed.ac.uk <owner-chemistry(-)ccl.net&g= t; wrote:
On the ccl.net site there = is an introduction to computational chemistry [0] along with a list of references for further reading. One book I found v= ery informative was "Introduction to Computational Chemistry" by Frank Jenson (John Wiley & Sons) which was available in our library.

Regards,
Chris

[0] http://www.ccl.net/cca/documents/dyoung/topics-orig/co= mpchem.html


From: Sebastian Kozuch koz= uchs(_)yahoo.com <own= er-chemistry#,#ccl.net>=
To: "Dickson, Chr= is " <milesthemole#,#btinternet.com>
Sent: Monday, 20 April, 20= 09 2:24:33 PM
Subject: = CCL: Methods

I'm looking for a good database of quantum chemistry methods (dft, hf, cc,...) with updated = and clear information of their basic ideas, performances and maybe programs= that include them. I'm enjoying now Cramer's book (Essentials of c= omputational chemistry) but I cannot expect one book to have everything. Is= there in the web some kind of good compendium (maybe a wiki) that lists me= thods with up to date information and references?
Thanks.
=A0
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch.........= ..
xxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Comp= utational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozu= chs]=3D[yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxxxx





--
Charity Flener
Fulbright Fellow
Phillips-Universi= t=E4t Marburg
f= lener(-)illinois.edu
--000e0cd25016ad1369046803242d-- From owner-chemistry@ccl.net Tue Apr 21 00:56:01 2009 From: "Charity Flener chariteach(~)gmail.com" To: CCL Subject: CCL:G: Methods Message-Id: <-39122-090420083240-25059-zM6G3tHqQFwxLOSbGBwWmA/a\server.ccl.net> X-Original-From: Charity Flener Content-Type: multipart/alternative; boundary=000e0cd286e20e10460467fbb9a0 Date: Mon, 20 Apr 2009 14:32:25 +0200 MIME-Version: 1.0 Sent to CCL by: Charity Flener [chariteach*o*gmail.com] --000e0cd286e20e10460467fbb9a0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable A really good reference for the latest (as of 2007) DFT methods is J. Chem Phys. A, 2007, 11, 10439-10452 General Performance of Density Functionals by Sergio Filipe Sousa, Pedro Alexandrino, and Maria Joao Ramos The article summarizes a lot (not all) of the current benchmark literature for various density functionals. The table on page 10443 lists which functionals are implemented in standard computational chemistry codes, original references for the DFT methods, the type of DFT functional, the year the functional first appeared in literature, and the amount of Hartree Fock exchange incorporated into each functional. The vendor websites ussually provide a list for the available methods but these lists are not complete. See Gaussian03 http://www.gaussian.com/g_ur/k_dft.htm Turbomole http://www.cosmologic.de/index.php?cosId=3D3050&crId=3D3 However, if you want more up to implement the newer functionals (such as Truhlar's M05-2X and Grimme's PBE-D), you have to contact the authors. Truhlar functionals http://comp.chem.umn.edu/info/DFT.htm I hope that helps! Finding information about the various functionals is a very time-consuming task. As a follow-up to this email, is it possible to create a database similar t= o the basis-Set exchange that lists the programs that the various functionals are implemented and references that describe when the first functional appeared? (Including the keywords necessary to run the functionals correctly.) Charity On Mon, Apr 20, 2009 at 11:06 AM, Chris Dickson c.n.dickson-#-sms.ed.ac.uk = < owner-chemistry_+_ccl.net> wrote: > On the ccl.net site there is an introduction to computational chemistry > [0] along with a list of references for further reading. One book I found > very informative was "Introduction to Computational Chemistry" by Frank > Jenson (John Wiley & Sons) which was available in our library. > > Regards, > Chris > > [0] http://www.ccl.net/cca/documents/dyoung/topics-orig/compchem.html > > > ------------------------------ > *From:* Sebastian Kozuch kozuchs(_)yahoo.com > *To:* "Dickson, Chris " > *Sent:* Monday, 20 April, 2009 2:24:33 PM > *Subject:* CCL: Methods > > I'm looking for a good database of quantum chemistry methods (dft, hf, > cc,...) with updated and clear information of their basic ideas, > performances and maybe programs that include them. I'm enjoying now Crame= r's > book (Essentials of computational chemistry) but I cannot expect one book= to > have everything. Is there in the web some kind of good compendium (maybe = a > wiki) that lists methods with up to date information and references? > Thanks. > > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ..........Sebastian Kozuch........... > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > ...The Lise Meitner-Minerva Center... > .for Computational Quantum Chemistry. > ...Hebrew University of Jerusalem.... > .....kozuchs]=3D[yfaat.ch.huji.ac.il..... > http://yfaat.ch.huji.ac.il/kozuch.htm > xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx > > --=20 Charity Flener Fulbright Fellow Phillips-Universit=E4t Marburg flener_+_illinois.edu --000e0cd286e20e10460467fbb9a0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable A really good reference for the latest (as of 2007) DFT methods is

J= . Chem Phys. A, 2007, 11, 10439-10452

General Performance of Density= Functionals
by Sergio Filipe Sousa, Pedro Alexandrino, and Maria Joao = Ramos

The article summarizes a lot (not all) of the current benchmark literat= ure for various density functionals. The table on page 10443 lists which fu= nctionals are implemented in standard computational chemistry codes, origin= al references for the DFT methods, the type of DFT functional, the year the= functional first appeared in literature, and the amount of Hartree Fock ex= change incorporated into each functional.

The vendor websites ussually provide a list for the available methods b= ut these lists are not complete.

See
Gaussian03
http://www.gaussian.com/g_ur/k_dft.h= tm
Turbomole
http://www.cosmologic.de/index.php?cosId=3D3050&crId=3D3

However, if you want more up to implement the newer functionals (s= uch as Truhlar's M05-2X and Grimme's PBE-D), you have to contact th= e authors.

Truhlar functionals
http://comp.chem.umn.edu/info/DFT.htm

I hope that helps!=A0 Fi= nding information about the various functionals is a very time-consuming ta= sk.

As a follow-up to this email, is it possible to create a database simil= ar to the basis-Set exchange that lists the programs that the various funct= ionals are implemented and references that describe when the first function= al appeared? (Including the keywords necessary to run the functionals corre= ctly.)

Charity


On Mon, Apr 20, 2009 at 1= 1:06 AM, Chris Dickson c.n.dickson-#-sms.ed= .ac.uk <owner-chemistry_+_ccl.net> wrote:
On the ccl.net site the= re is an introduction to computational chemistry [0] along with a list of references for further reading. One book I found v= ery informative was "Introduction to Computational Chemistry" by Frank Jenson (John Wiley & Sons) which was available in our library.

Regards,
Chris

[0] http://www.ccl.net/cca/documents/dyoung/topics-orig/co= mpchem.html


From: Sebastian Kozuch koz= uchs(_)yahoo.com <own= er-chemistry#,#ccl.net>=
To: "Dickson, Chr= is " <milesthemole#,#btinternet.com>
Sent: Monday, 20 April, 20= 09 2:24:33 PM
Subject: = CCL: Methods

I'm looking for a good database of quantum chemistry methods (dft, hf, cc,...) with updated = and clear information of their basic ideas, performances and maybe programs= that include them. I'm enjoying now Cramer's book (Essentials of c= omputational chemistry) but I cannot expect one book to have everything. Is= there in the web some kind of good compendium (maybe a wiki) that lists me= thods with up to date information and references?
Thanks.
=A0
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
..........Sebastian Kozuch.........= ..
xxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxxxx
...The Lise Meitner-Minerva Center...
.for Comp= utational Quantum Chemistry.
...Hebrew University of Jerusalem....
.....kozu= chs]=3D[yfaat.ch.huji.ac.il.....
http://yfaat.ch.huji.ac.il/kozuch.htm
xxxxxxxxx= xxxxxxxxxxxxxxxxxxxxxxxxxxxx





--
Charity Flener
Fulbright Fellow
Phillips-Universi= t=E4t Marburg
flener_+_illinois.edu=
--000e0cd286e20e10460467fbb9a0-- From owner-chemistry@ccl.net Tue Apr 21 03:55:01 2009 From: "Lukasz Cwiklik cwiklik**gmail.com" To: CCL Subject: CCL: Forcefield parameters transformation - derivation ? Message-Id: <-39123-090421035306-14305-Q/fVjLAIDRh+8aASj8CpcQ(-)server.ccl.net> X-Original-From: Lukasz Cwiklik Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 21 Apr 2009 10:52:49 +0300 MIME-Version: 1.0 Sent to CCL by: Lukasz Cwiklik [cwiklik|,|gmail.com] 2009/4/20 Marek Mal=FD marek.maly[#]ujep.cz : > > Sent to CCL by: =3D?iso-8859-2?Q?Marek_Mal=3DFD?=3D [marek.maly%ujep.cz] > Dear Lukasz, > > thank you for your answer but unfortunately > neither "native" Amber forcefields nor GAFF > ff contain proper parameters for (bonds, angles, dihedrals) > involving Si atoms :(( This is the true reason why I have posted > here my question ... Dear Marek, Technically speaking, after the procedure described in the Antechamber tutorial you will end up with *.frcmod file where the missing parameters will be listed. If your atoms and bonds are not 'typical' then everything except of charges will be missed. Then the funny part starts. You can fill these gaps using some other force fields (if available) and/or do it based on quantum chemical calculations. And of course there are not strict rules on how to go from ab initio to the force field moreover, unfortunately, people rarely describe it clearly in the papers. General strategy is to fit Lenard-Jones and bonding parameters in order to reproduce ab initio potential energy surfaces. I have two practical examples, they are connected with my recent work so they are not necessarily the most representative but can give you some flavor: 1) Description of a derivation of Lennard-Jones parameters: Al-Halabi et al., J. Phys. Chem. A 107 (2003) 10615. 2) Derivation of bond and angle constants: Wong-ekkabut et al, Biophys J. 93 (2007) 4225. None of them was done for Amber, maybe other CCL-ers can provide better examples. Best, Lukasz --=20 Lukasz Cwiklik http://cwiklik.wordpress.com From owner-chemistry@ccl.net Tue Apr 21 05:53:00 2009 From: "Vincent.Leroux]|[loria.fr" To: CCL Subject: CCL: Monitors for molecular Modelling Message-Id: <-39124-090421053910-16380-zAtfsLsAXu3fKNehdoFjMw:+:server.ccl.net> X-Original-From: Vincent.Leroux[#]loria.fr Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Tue, 21 Apr 2009 11:05:38 +0200 MIME-Version: 1.0 Sent to CCL by: Vincent.Leroux:_:loria.fr Hi Peter, This might interest you: http://www.samsung.com/us/consumer/detail/detail.do?group=3Dcomputersperiphe= rals&type=3Dmonitors&subtype=3Dlcd&model_cd=3DLS22CMFKFV/ZA This is an LCD monitor capable of doing 120 Hz natively. Resolution is =20 1680x1050, which is the most common with computer flat screens (better =20 forget 1280x1024)... It sells for ?300 in France right now. 2x60 Hz stereoscopic glasses can be bought separately from nVidia =20 ($200, or $600 bundled with the Samsung monitor). They are especially =20 interesting as the stereo support is done at the drivers level. http://www.nvidia.com/object/GeForce_3D_Vision_Main.html For the moment, unfortunately, the stereo drivers are only available =20 for mainstream GeForce cards under Windows Vista, but it should not =20 take long before nVidia provides Linux drivers. Support for the Quadro =20 range was announced for spring 2009, this might be done at the same =20 time. The glasses are also compatible with any CRT monitor capable of >=3D 100 =20 Hz - so the old 21" >30kg CRT monsters from Mitsubishi/Sony/Illyama, =20 which can be found 2nd hand for about nothing, are interesting. This =20 is good to know if you want to stick to 1280x1024, as LCD panels =20 perform very poorly when not set to the native resolution. Bear in =20 mind that stereo with CRTs is quite painful to the eyes, the new =20 Samsung LCD might be significantly more confortable to work with... VL "Peter Bladon cbas25,,strath.ac.uk" a =E9crit=A0: > > Sent to CCL by: "Peter Bladon" [cbas25(~)strath.ac.uk] > With regard to the hand-held stereoviewers that were sold by VCH. =20 > VCH was I think the marketting arm of the German Chemical Society, =20 > but was aquired by Wiley some time between 1993 and 2003 (my =20 > vagueness here is because I am looking at the imprints of books =20 > published on these dates). > Whether Wiley are still selling the viewers is another matter. There =20 > were two models (I got both of them when the Royal Society of =20 > Chemistry was selling them). > > With regard to monitors, Mitsubishi-Electric advertised their =20 > Diamond 1080p DLP HDTV as being capable of stereo viewing using =20 > shutter glasses. It came in three models 57, 65 and 73 inches. They =20 > have sockets for connection to computers, and resolutions up to =20 > 1280 x 1024 and 1920 x 1080. I do not know how much they cost. =20 > They were announced in North America, and I recollect that =20 > MItsubishi in the UK had no record of them > > I have always thought that using twin projectors was a better =20 > solution for viewing stereo when more than one person is involved. =20 > But projectors with native resolution of 1280 x 1024 (which I regard =20 > as a standard) are rather rare. > > Peter Bladon > Interprobe Chemical Services > Gallowhill House, Larch Avenue > Lenzie, Kirkintilloch > Glasgow G66 4HX > > From owner-chemistry@ccl.net Tue Apr 21 07:55:00 2009 From: "Henry Martinez hmartine _ gmail.com" To: CCL Subject: CCL:G: Coupling constants - error? Message-Id: <-39125-090421075335-22852-3NSFZ6+BCRtBysZ7gxY3hw!=!server.ccl.net> X-Original-From: "Henry Martinez" Date: Tue, 21 Apr 2009 07:53:31 -0400 Sent to CCL by: "Henry Martinez" [hmartine%x%gmail.com] Hi everyone, I am trying to run a calculation in Gaussian 03 (e01), in order to calculate coupling constants. However I get a final line that said: " Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 108 with in-core refinement." I am using the next line for the calculation: # b3lyp/epr-iii nmr=spinspin or # b3lyp/epr-iii nmr=spinspin IOp(10/48=10) Either way give the same problem. Can anyone tell me what is happening and how to fixed? Thanks a lot in advance From owner-chemistry@ccl.net Tue Apr 21 08:30:00 2009 From: "med mohamed medmaatallah|a|yahoo.fr" To: CCL Subject: CCL: Gap HOMO LUMO Message-Id: <-39126-090421074020-21497-zzDIj9zYjFmIxcV1uY6b2Q/./server.ccl.net> X-Original-From: "med mohamed" Date: Tue, 21 Apr 2009 07:40:16 -0400 Sent to CCL by: "med mohamed" [medmaatallah[a]yahoo.fr] how to determine the gap Homo Lumo by the TD method. From owner-chemistry@ccl.net Tue Apr 21 09:10:01 2009 From: "partha kundu partha1kundu**gmail.com" To: CCL Subject: CCL:G: PED calculation Message-Id: <-39127-090421011852-16343-0R3agrqJ/SLf/diR5qL7hg++server.ccl.net> X-Original-From: "partha kundu" Date: Tue, 21 Apr 2009 01:18:48 -0400 Sent to CCL by: "partha kundu" [partha1kundu:-:gmail.com] Dear all, I am trying to do PED calculation using gamess. My output is given below. But how to get for a particular mode the contribution from various group. Please help me. Thanks in advance. regards Partha. Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: E:\WinGAMESS/gamess.09.exe benzn2 ****************************************************** * GAMESS VERSION = 12 JAN 2009 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI EXECUTION OF GAMESS BEGUN Thu Apr 16 22:18:07 2009 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=RAMAN EXETYP=RUN MAXIT=30 MULT=1 COORD=ZMT $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 PARALL=.TRUE. $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $FORCE DECOMP=.TRUE $END INPUT CARD> $GUESS GUESS=MOREAD NORB=21 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $DATA INPUT CARD>search your stationary point by internal coord. INPUT CARD>C1 INPUT CARD>C INPUT CARD>C 1 1.38682 INPUT CARD>C 2 1.38674 1 119.9999 INPUT CARD>C 3 1.38682 2 120.0001 1 0.0000 INPUT CARD>C 4 1.38674 3 120.0000 2 0.0000 INPUT CARD>C 1 1.38674 5 30.0010 2 180.0000 INPUT CARD>H 1 1.08261 6 120.0021 2 180.0000 INPUT CARD>H 2 1.08261 3 120.0023 1 180.0000 INPUT CARD>H 3 1.08261 2 120.0022 4 180.0000 INPUT CARD>H 4 1.08261 5 120.0024 3 180.0000 INPUT CARD>H 5 1.08261 4 120.0023 6 180.0000 INPUT CARD>H 6 1.08261 1 120.0022 5 180.0000 INPUT CARD> $END INPUT CARD>$GRAD INPUT CARD>E= -227.8913603573 GMAX= 0.0000320 GRMS= 0.0000128 INPUT CARD>C 6. 2.8906284695E-05 1.0695918781E-05 2.6770314967E-09 INPUT CARD>C 6. 2.1531235819E-05 -2.1850828019E-05 2.5888367806E-09 INPUT CARD>C 6. -2.3760961766E-05 1.9679604565E-05 -7.1098085433E-10 INPUT CARD>C 6. 7.9588158537E-06 2.9930565227E-05 -2.6028277820E-09 INPUT CARD>C 6. -3.0382259792E-06 -3.1986492129E-05 -5.4704716670E-10 INPUT CARD>C 6. -3.1231269724E-05 -6.4252869417E-06 2.1832651685E-09 INPUT CARD>H 1. -6.0590863893E-07 -3.6948478164E-06 2.6095883204E-09 INPUT CARD>H 1. 7.0982783204E-07 3.8637578206E-06 -1.1337257601E-09 INPUT CARD>H 1. 3.7097636113E-06 1.2737589461E-06 -6.6289638455E-09 INPUT CARD>H 1. -3.9745005513E-06 -1.5853461606E-06 -6.8208576988E-09 INPUT CARD>H 1. -2.9638692682E-06 2.6184240624E-06 2.6114831944E-09 INPUT CARD>H 1. 2.7588079689E-06 -2.5192283744E-06 5.7742043150E-09 INPUT CARD> $END INPUT CARD> $HESS INPUT CARD>ENERGY IS -227.8913603573 E(NUC) IS 204.5350202443 INPUT CARD> 1 1 9.44258419E-01-9.46394366E-02-1.57444663E-09-2.07740292E-01 4.73745945E-02 INPUT CARD> 1 2 3.57806671E-09 1.28747263E-01 2.69231158E-03-4.30458784E-09-7.81292305E-02 INPUT CARD> 1 3-8.99728765E-02-1.56702346E-09-8.56433071E-02 1.21085141E-01 1.70227692E-09 INPUT CARD> 1 4-3.94841813E-01-1.55349601E-01 2.74176226E-09-3.02278977E-01 1.95221787E-01 INPUT CARD> 1 5 2.02949975E-10 1.97103665E-03-3.95684197E-02 2.15717814E-09-5.15311667E-03 INPUT CARD> 1 6 4.44160801E-03-2.36797869E-09 8.76495968E-04-1.51871594E-03 9.88763691E-10 INPUT CARD> 1 7-2.17998130E-03 2.88383928E-03 1.95326160E-09 1.14103198E-04 7.34822092E-03 INPUT CARD> 1 8-3.50685333E-09 INPUT CARD> 2 1-9.46394366E-02 9.20696024E-01-1.02894504E-08-1.32239223E-01-4.07941781E-01 INPUT CARD> 2 2 6.95619260E-09 1.47520480E-01-7.03815174E-02-3.64320498E-09-8.99737372E-02 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- search your stationary point by internal coord. THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.3868200 C 2 1.3867400 1 119.9999 C 3 1.3868200 2 120.0001 1 0.0000 0 C 4 1.3867400 3 120.0000 2 0.0000 0 C 1 1.3867400 5 30.0010 2 180.0000 0 H 1 1.0826100 6 120.0021 2 180.0000 0 H 2 1.0826100 3 120.0023 1 180.0000 0 H 3 1.0826100 2 120.0022 4 180.0000 0 H 4 1.0826100 5 120.0024 3 180.0000 0 H 5 1.0826100 4 120.0023 6 180.0000 0 H 6 1.0826100 1 120.0022 5 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 87.671 IYY= 87.671 IZZ= 175.341 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.9631415624 1.7360286081 0.0000000000 C 6.0 -2.4849906096 -0.8321990683 0.0000000000 C 6.0 -0.5218749434 -2.5681438664 0.0000000000 C 6.0 1.9631999907 -1.7359645600 0.0000000000 C 6.0 2.4850189345 0.8321149658 0.0000000000 C 6.0 0.5217886257 2.5681640667 0.0000000000 H 1.0 -3.4957701703 3.0912022200 0.0000000000 H 1.0 -4.4249695293 -1.4817587340 0.0000000000 H 1.0 -0.9291717696 -4.5730267218 0.0000000000 H 1.0 3.4957198914 -3.0912611040 0.0000000000 H 1.0 4.4249468319 1.4818269950 0.0000000000 H 1.0 0.9292395598 4.5730156085 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.3868200 * 2.4019722 * 2.7735600 * 2.4019746 * 2 C 1.3868200 * 0.0000000 1.3867400 * 2.4019746 * 2.7735621 * 3 C 2.4019722 * 1.3867400 * 0.0000000 1.3868200 * 2.4019734 * 4 C 2.7735600 * 2.4019746 * 1.3868200 * 0.0000000 1.3867400 * 5 C 2.4019746 * 2.7735621 * 2.4019734 * 1.3867400 * 0.0000000 6 C 1.3867400 * 2.4019746 * 2.7735599 * 2.4019745 * 1.3868220 * 7 H 1.0826100 * 2.1439682 * 3.3831047 3.8561700 3.3831487 8 H 2.1439682 * 1.0826100 * 2.1439438 * 3.3831494 3.8561721 9 H 3.3831470 2.1439428 * 1.0826100 * 2.1439671 * 3.3831049 10 H 3.8561700 3.3831051 2.1439660 * 1.0826100 * 2.1439449 * 11 H 3.3831064 3.8561721 3.3831485 2.1439438 * 1.0826100 * 12 H 2.1439428 * 3.3831487 3.8561699 3.3831070 2.1439704 * 6 C 7 H 8 H 9 H 10 H 1 C 1.3867400 * 1.0826100 * 2.1439682 * 3.3831470 3.8561700 2 C 2.4019746 * 2.1439682 * 1.0826100 * 2.1439428 * 3.3831051 3 C 2.7735599 * 3.3831047 2.1439438 * 1.0826100 * 2.1439660 * 4 C 2.4019745 * 3.8561700 3.3831494 2.1439671 * 1.0826100 * 5 C 1.3868220 * 3.3831487 3.8561721 3.3831049 2.1439449 * 6 C 0.0000000 2.1439417 * 3.3831064 3.8561699 3.3831506 7 H 2.1439417 * 0.0000000 2.4693581 * 4.2771087 4.9387800 8 H 3.3831064 2.4693581 * 0.0000000 2.4694236 * 4.2771083 9 H 3.8561699 4.2771087 2.4694236 * 0.0000000 2.4693531 * 10 H 3.3831506 4.9387800 4.2771083 2.4693531 * 0.0000000 11 H 2.1439695 * 4.2771092 4.9387821 4.2771089 2.4694269 * 12 H 1.0826100 * 2.4694204 * 4.2771092 4.9387799 4.2771128 11 H 12 H 1 C 3.3831064 2.1439428 * 2 C 3.8561721 3.3831487 3 C 3.3831485 3.8561699 4 C 2.1439438 * 3.3831070 5 C 1.0826100 * 2.1439704 * 6 C 2.1439695 * 1.0826100 * 7 H 4.2771092 2.4694204 * 8 H 4.9387821 4.2771092 9 H 4.2771089 4.9387799 10 H 2.4694269 * 4.2771128 11 H 0.0000000 2.4693599 * 12 H 2.4693599 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 0.700115468880 0.391957393099 C 3 S 7 71.6168373 0.154328967295 3 S 8 13.0450963 0.535328142282 3 S 9 3.5305122 0.444634542185 4 L 10 2.9412494 -0.099967229187 0.155916274999 4 L 11 0.6834831 0.399512826089 0.607683718598 4 L 12 0.2222899 0.700115468880 0.391957393099 C 5 S 13 71.6168373 0.154328967295 5 S 14 13.0450963 0.535328142282 5 S 15 3.5305122 0.444634542185 6 L 16 2.9412494 -0.099967229187 0.155916274999 6 L 17 0.6834831 0.399512826089 0.607683718598 6 L 18 0.2222899 0.700115468880 0.391957393099 C 7 S 19 71.6168373 0.154328967295 7 S 20 13.0450963 0.535328142282 7 S 21 3.5305122 0.444634542185 8 L 22 2.9412494 -0.099967229187 0.155916274999 8 L 23 0.6834831 0.399512826089 0.607683718598 8 L 24 0.2222899 0.700115468880 0.391957393099 C 9 S 25 71.6168373 0.154328967295 9 S 26 13.0450963 0.535328142282 9 S 27 3.5305122 0.444634542185 10 L 28 2.9412494 -0.099967229187 0.155916274999 10 L 29 0.6834831 0.399512826089 0.607683718598 10 L 30 0.2222899 0.700115468880 0.391957393099 C 11 S 31 71.6168373 0.154328967295 11 S 32 13.0450963 0.535328142282 11 S 33 3.5305122 0.444634542185 12 L 34 2.9412494 -0.099967229187 0.155916274999 12 L 35 0.6834831 0.399512826089 0.607683718598 12 L 36 0.2222899 0.700115468880 0.391957393099 H 13 S 37 3.4252509 0.154328967295 13 S 38 0.6239137 0.535328142282 13 S 39 0.1688554 0.444634542185 H 14 S 40 3.4252509 0.154328967295 14 S 41 0.6239137 0.535328142282 14 S 42 0.1688554 0.444634542185 H 15 S 43 3.4252509 0.154328967295 15 S 44 0.6239137 0.535328142282 15 S 45 0.1688554 0.444634542185 H 16 S 46 3.4252509 0.154328967295 16 S 47 0.6239137 0.535328142282 16 S 48 0.1688554 0.444634542185 H 17 S 49 3.4252509 0.154328967295 17 S 50 0.6239137 0.535328142282 17 S 51 0.1688554 0.444634542185 H 18 S 52 3.4252509 0.154328967295 18 S 53 0.6239137 0.535328142282 18 S 54 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 36 NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 12 THE NUCLEAR REPULSION ENERGY IS 204.5350202443 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=RAMAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= T BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 36 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 4 1 4 3 5 2 4 3 2 6 3 4 3 2 1 7 1 5 4 8 2 5 4 3 9 3 5 4 3 2 10 1 6 1 11 2 6 1 5 12 3 6 1 5 2 13 1 7 1 14 2 7 1 6 15 3 7 1 6 2 16 1 8 2 17 2 8 2 3 18 3 8 2 3 1 19 1 9 3 20 2 9 3 2 21 3 9 3 2 4 22 1 10 4 23 2 10 4 5 24 3 10 4 5 3 25 1 11 5 26 2 11 5 4 27 3 11 5 4 6 28 1 12 6 29 2 12 6 1 30 3 12 6 1 5 THE DETERMINANT OF THE G MATRIX IS 10**( -21) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 36 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.09 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 95.88% $HESS GROUP READ FROM CARDS ENERGY IS -227.8913603573 E(NUC) IS 204.5350202443 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X 0.944258-0.094639-0.000000-0.207740 0.047375 0.000000 Y-0.094639 0.920696-0.000000-0.132239-0.407942 0.000000 Z-0.000000-0.000000 0.188399 0.000000 0.000000-0.087102 2 C X-0.207740-0.132239 0.000000 1.008683 0.057344 0.000000 Y 0.047375-0.407942 0.000000 0.057344 0.856272-0.000000 Z 0.000000 0.000000-0.087102 0.000000-0.000000 0.188399 3 C X 0.128747 0.147520 0.000000-0.321275 0.018207-0.000000 Y 0.002692-0.070382-0.000000 0.197824-0.294640 0.000000 Z-0.000000-0.000000 0.010491-0.000000 0.000000-0.087092 4 C X-0.078129-0.089974-0.000000-0.085642 0.121088 0.000000 Y-0.089973-0.100315 0.000000-0.023740 0.144008 0.000000 Z-0.000000 0.000000-0.012042 0.000000-0.000000 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0.000272 0.000000 0.001396 0.000104 0.000000 Y-0.001736-0.000069 0.000000 0.000320 0.002394 0.000000 Z 0.000000-0.000000-0.000133-0.000000 0.000000-0.006000 12 H X 0.000219-0.000136 0.000000 0.000610 0.001448-0.000000 Y-0.000136-0.000424 0.000000-0.000560-0.000568 0.000000 Z 0.000000 0.000000-0.001449 0.000000 0.000000-0.000133 11 12 H H X Y Z X Y Z 11 H X 0.445844 0.123542-0.000000 0.001961-0.000431-0.000000 Y 0.123542 0.118343-0.000000-0.000645 0.001828-0.000000 Z-0.000000-0.000000 0.036857 0.000000-0.000000-0.005997 12 H X 0.001961-0.000645 0.000000 0.093240 0.080068-0.000000 Y-0.000431 0.001828-0.000000 0.080068 0.470947-0.000000 Z-0.000000-0.000000-0.005997-0.000000-0.000000 0.036857 --------------------------------------------------------- NUMERICAL COMPUTATION OF POLARIZABILITY DERIVATIVE MATRIX --------------------------------------------------------- APPLIED ELECTRIC FIELD STRENGTH= 0.0020 A.U. OBTAINING GRADIENT IN THE ABSENCE OF APPLIED FIELDS ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 103.68% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 21 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 95.27% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 102.34% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 204.5350202443 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-06 SOSCF WILL OPTIMIZE 315 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 55534 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 663 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -227.8913564488 -227.8913564488 0.000003739 0.000000000 129846 1629 ---------------START SECOND ORDER SCF--------------- 2 1 0 -227.8913603582 -0.0000039094 0.000002481 0.000000565 115977 5730 3 2 0 -227.8913603581 0.0000000001 0.000000551 0.000000199 108284 7159 4 3 0 -227.8913603584 -0.0000000002 0.000000114 0.000000025 100090 8319 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8913603584 AFTER 4 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0293 -11.0293 -11.0292 -11.0288 -11.0288 A A A A A 1 C 1 S -0.408945 0.400671 0.406120 -0.389261 -0.419882 2 C 1 S -0.012052 0.011803 0.009227 -0.017105 -0.018446 3 C 1 X -0.001489 -0.002053 -0.001137 0.000895 -0.002865 4 C 1 Y -0.002207 -0.001805 0.001021 0.003053 -0.001040 5 C 1 Z -0.000000 -0.000000 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H 10 S 0.000000 0.000000 -0.000000 0.000000 0.512436 35 H 11 S 0.000000 0.000000 -0.000000 0.000000 0.512434 36 H 12 S 0.000000 0.000000 -0.000000 0.000000 0.512435 26 27 28 29 30 0.6499 0.6499 0.7291 0.7436 0.7436 A A A A A 1 C 1 S 0.027379 0.013791 -0.119583 0.050393 -0.154286 2 C 1 S -0.178758 -0.090074 0.754752 -0.328495 1.005727 3 C 1 X 0.467433 -0.000846 -0.054753 0.264480 0.100352 4 C 1 Y -0.220890 -0.380181 0.048373 0.307193 0.087791 5 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 6 C 2 S 0.025687 -0.016734 0.119579 -0.158804 0.033552 7 C 2 S -0.167711 0.109286 -0.754725 1.035179 -0.218716 8 C 2 X 0.497090 -0.203792 0.069296 0.044540 0.129131 9 C 2 Y -0.017913 -0.350532 0.023150 -0.077903 -0.396697 10 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C 3 S -0.001746 -0.030606 -0.119579 0.108426 0.120781 12 C 3 S 0.011376 0.199845 0.754729 -0.706784 -0.787328 13 C 3 X 0.306713 -0.128095 -0.014495 0.308435 -0.281816 14 C 3 Y -0.093638 -0.540902 -0.071610 -0.074968 0.043829 15 C 3 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 C 4 S -0.027335 -0.013879 0.119585 0.050337 -0.154302 17 C 4 S 0.178497 0.090598 -0.754764 -0.328127 1.005835 18 C 4 X 0.467660 -0.000923 -0.054710 -0.264202 -0.100351 19 C 4 Y -0.220785 -0.379963 0.048419 -0.307387 -0.087950 20 C 4 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 5 S -0.025633 0.016815 -0.119590 -0.158806 0.033506 22 C 5 S 0.167382 -0.109773 0.754799 1.035196 -0.218411 23 C 5 X 0.497276 -0.203660 0.069260 -0.044513 -0.128806 24 C 5 Y -0.018076 -0.350339 0.023250 0.078046 0.396781 25 C 5 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 C 6 S 0.001648 0.030613 0.119589 0.108453 0.120748 27 C 6 S -0.010786 -0.199883 -0.754789 -0.706967 -0.787105 28 C 6 X 0.306686 -0.127845 -0.014607 -0.308571 0.281771 29 C 6 Y -0.093862 -0.540940 -0.071583 0.074743 -0.043583 30 C 6 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H 7 S 0.586750 0.296673 -0.454133 0.151052 -0.461906 32 H 8 S 0.550362 -0.359715 0.454120 -0.475454 0.100625 33 H 9 S -0.036451 -0.656476 -0.454123 0.324525 0.361753 34 H 10 S -0.586702 -0.296768 0.454137 0.150555 -0.462060 35 H 11 S -0.550299 0.359806 -0.454154 -0.475528 0.100160 36 H 12 S 0.036340 0.656485 0.454149 0.324847 0.361426 31 32 33 34 35 0.8901 0.8901 0.9063 0.9063 1.0994 A A A A A 1 C 1 S -0.016970 -0.028458 0.090349 0.031128 -0.000031 2 C 1 S 0.124078 0.208009 -0.655115 -0.225730 0.000208 3 C 1 X 0.451667 0.438314 0.231122 -0.514028 -0.505122 4 C 1 Y -0.125165 -0.555861 0.161349 -0.613014 -0.571892 5 C 1 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 6 C 2 S -0.015815 0.029110 0.018415 0.093771 0.000031 7 C 2 S 0.115641 -0.212777 -0.133546 -0.679936 -0.000207 8 C 2 X 0.439491 -0.638597 -0.252408 0.116199 0.241870 9 C 2 Y -0.074648 -0.338024 0.790550 -0.131354 -0.723677 10 C 2 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 3 S 0.033129 -0.000468 -0.072133 0.062681 -0.000031 12 C 3 S -0.242169 0.003455 0.523049 -0.454484 0.000208 13 C 3 X -0.168382 -0.232814 -0.554687 -0.615047 0.747836 14 C 3 Y -0.796299 0.064184 0.060346 0.172796 -0.151501 15 C 3 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 16 C 4 S -0.017303 -0.028251 -0.090416 -0.030939 0.000032 17 C 4 S 0.126452 0.206530 0.655614 0.224324 -0.000212 18 C 4 X -0.452482 -0.440334 0.231025 -0.511454 0.505786 19 C 4 Y 0.123618 0.553963 0.162912 -0.614771 0.571304 20 C 4 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 21 C 5 S -0.016159 0.028926 -0.018216 -0.093808 -0.000031 22 C 5 S 0.118089 -0.211462 0.132062 0.680205 0.000203 23 C 5 X -0.439580 0.639728 -0.249259 0.115995 -0.242708 24 C 5 Y 0.076248 0.335373 0.791386 -0.132621 0.723388 25 C 5 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 26 C 6 S 0.033118 -0.000859 0.072000 -0.062833 0.000031 27 C 6 S -0.242091 0.006245 -0.522065 0.455621 -0.000201 28 C 6 X 0.165205 0.233020 -0.554249 -0.616282 -0.747652 29 C 6 Y 0.796959 -0.063732 0.058070 0.170499 0.152369 30 C 6 Z 0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 7 S 0.281360 0.464178 0.286807 0.097418 0.000206 32 H 8 S 0.262555 -0.475086 0.057058 0.297450 -0.000206 33 H 9 S -0.542675 0.011572 -0.227763 0.199669 0.000206 34 H 10 S 0.280156 0.464926 -0.286129 -0.099308 -0.000202 35 H 11 S 0.261316 -0.475753 -0.059042 -0.297084 0.000205 36 H 12 S -0.542714 0.010161 0.229067 -0.198146 -0.000207 36 1.1639 A 1 C 1 S -0.063149 2 C 1 S 0.483814 3 C 1 X 0.508626 4 C 1 Y -0.449072 5 C 1 Z 0.000000 6 C 2 S 0.063149 7 C 2 S -0.483815 8 C 2 X -0.643556 9 C 2 Y -0.214956 10 C 2 Z 0.000000 11 C 3 S -0.063149 12 C 3 S 0.483814 13 C 3 X 0.134591 14 C 3 Y 0.665021 15 C 3 Z 0.000000 16 C 4 S 0.063149 17 C 4 S -0.483814 18 C 4 X 0.507932 19 C 4 Y -0.449859 20 C 4 Z 0.000000 21 C 5 S -0.063149 22 C 5 S 0.483812 23 C 5 X -0.643219 24 C 5 Y -0.215952 25 C 5 Z 0.000000 26 C 6 S 0.063149 27 C 6 S -0.483810 28 C 6 X 0.135621 29 C 6 Y 0.664810 30 C 6 Z 0.000000 31 H 7 S 0.273087 32 H 8 S -0.273089 33 H 9 S 0.273088 34 H 10 S -0.273088 35 H 11 S 0.273087 36 H 12 S -0.273088 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.48 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 81.55% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -713.8394518854 TWO ELECTRON ENERGY = 281.4130712827 NUCLEAR REPULSION ENERGY = 204.5350202443 ------------------ TOTAL ENERGY = -227.8913603584 ELECTRON-ELECTRON POTENTIAL ENERGY = 281.4130712827 NUCLEUS-ELECTRON POTENTIAL ENERGY = -939.9015563766 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 204.5350202443 ------------------ TOTAL POTENTIAL ENERGY = -453.9534648496 TOTAL KINETIC ENERGY = 226.0621044912 VIRIAL RATIO (V/T) = 2.0080918289 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -151.0133095514 BARE H ENERGY= -713.8394518854 ELECTRONIC ENERGY = -432.4263807184 KINETIC ENERGY= 226.0621044912 N-N REPULSION= 204.5350202443 TOTAL ENERGY= -227.8913604740 SIGMA PART(1+2)= -392.4297007545 (K,V1,2)= 218.6094092606 -854.5079394440 243.4688294289 PI PART(1+2)= -39.9966799639 (K,V1,2)= 7.4526952306 -85.3936169326 37.9442417381 SIGMA SKELETON, ERROR= -187.8946805101 -0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.339744 0.326111 0.334718 0.308200 0.358672 2 0.615383 0.048539 0.336649 0.633996 0.032798 3 0.039529 0.625562 0.335291 0.057639 0.609301 4 0.344413 0.323745 0.332327 0.309277 0.357781 5 0.621423 0.048813 0.330626 0.634419 0.032502 6 0.040529 0.628251 0.331552 0.057361 0.609839 7 -0.000173 -0.000166 -0.000195 -0.000138 -0.000160 8 -0.000314 -0.000025 -0.000196 -0.000283 -0.000015 9 -0.000020 -0.000319 -0.000195 -0.000026 -0.000272 10 -0.000176 -0.000165 -0.000193 -0.000138 -0.000160 11 -0.000317 -0.000025 -0.000192 -0.000283 -0.000015 12 -0.000021 -0.000320 -0.000193 -0.000026 -0.000272 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.333526 0.314454 0.489312 0.101371 0.244505 2 0.333607 0.314454 0.221320 0.369362 0.293113 3 0.333650 0.314455 0.175309 0.415373 0.260126 4 0.333429 0.314454 0.489324 0.101358 0.244556 5 0.333188 0.314452 0.221403 0.369280 0.293090 6 0.333438 0.314452 0.175380 0.415303 0.260052 7 -0.000140 0.018880 0.075632 0.000352 0.017089 8 -0.000140 0.018880 0.023633 0.052351 0.131454 9 -0.000140 0.018880 0.014704 0.061280 0.053744 10 -0.000140 0.018880 0.075633 0.000351 0.017109 11 -0.000140 0.018880 0.023640 0.052344 0.131445 12 -0.000140 0.018880 0.014710 0.061274 0.053715 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.287309 0.221232 0.170557 0.333333 0.285429 2 0.238702 0.221233 0.170558 0.333334 0.346246 3 0.271688 0.221232 0.170558 0.333332 0.027905 4 0.287258 0.221232 0.170557 0.333334 0.285535 5 0.238724 0.221231 0.170559 0.333335 0.346330 6 0.271762 0.221231 0.170557 0.333332 0.027884 7 0.117763 0.112101 0.162775 0.000000 0.151539 8 0.003398 0.112102 0.162776 0.000000 0.186888 9 0.081108 0.112101 0.162776 0.000000 0.001857 10 0.117743 0.112102 0.162775 0.000000 0.151605 11 0.003407 0.112101 0.162777 0.000000 0.186939 12 0.081138 0.112101 0.162775 0.000000 0.001844 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.154346 0.333334 0.262872 0.197230 0.659966 2 0.093529 0.333334 0.215848 0.244252 0.227486 3 0.411872 0.333334 0.211525 0.248576 0.112428 4 0.154242 0.333334 0.262864 0.197235 0.659992 5 0.093445 0.333332 0.215755 0.244347 0.227606 6 0.411895 0.333332 0.211438 0.248663 0.112523 7 0.075351 0.000000 0.000299 0.206268 0.000000 8 0.040002 0.000000 0.148020 0.058545 0.000000 9 0.225033 0.000000 0.161576 0.044991 0.000000 10 0.075287 0.000000 0.000295 0.206270 0.000000 11 0.039950 0.000000 0.147975 0.058591 0.000000 12 0.225047 0.000000 0.161533 0.045032 0.000000 21 2.000000 1 0.006700 2 0.439180 3 0.554237 4 0.006675 5 0.439062 6 0.554146 7 0.000000 8 0.000000 9 0.000000 10 0.000000 11 0.000000 12 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99275 1.98674 2 C 1 S 1.13147 1.01790 3 C 1 X 0.97088 1.01312 4 C 1 Y 0.96781 1.01300 5 C 1 Z 1.00000 1.00000 6 C 2 S 1.99275 1.98674 7 C 2 S 1.13147 1.01790 8 C 2 X 0.97931 1.01339 9 C 2 Y 0.95938 1.01273 10 C 2 Z 1.00000 1.00000 11 C 3 S 1.99275 1.98674 12 C 3 S 1.13147 1.01790 13 C 3 X 0.95785 1.01268 14 C 3 Y 0.98084 1.01344 15 C 3 Z 1.00000 1.00000 16 C 4 S 1.99275 1.98674 17 C 4 S 1.13147 1.01790 18 C 4 X 0.97087 1.01310 19 C 4 Y 0.96783 1.01302 20 C 4 Z 1.00000 1.00000 21 C 5 S 1.99275 1.98674 22 C 5 S 1.13147 1.01790 23 C 5 X 0.97931 1.01338 24 C 5 Y 0.95939 1.01274 25 C 5 Z 1.00000 1.00000 26 C 6 S 1.99275 1.98674 27 C 6 S 1.13147 1.01790 28 C 6 X 0.95786 1.01269 29 C 6 Y 0.98083 1.01343 30 C 6 Z 1.00000 1.00000 31 H 7 S 0.93708 0.96924 32 H 8 S 0.93708 0.96924 33 H 9 S 0.93708 0.96924 34 H 10 S 0.93708 0.96924 35 H 11 S 0.93708 0.96924 36 H 12 S 0.93708 0.96924 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7705687 2 0.5098796 4.7705685 3 -0.0309536 0.5099519 4.7705687 4 -0.0120069 -0.0309534 0.5098796 4.7705686 5 -0.0309535 -0.0120068 -0.0309535 0.5099520 4.7705687 6 0.5099519 -0.0309534 -0.0120069 -0.0309534 0.5098790 7 0.3951871 -0.0258255 0.0014335 0.0000315 0.0014336 8 -0.0258255 0.3951872 -0.0258248 0.0014336 0.0000315 9 0.0014336 -0.0258249 0.3951872 -0.0258256 0.0014335 10 0.0000315 0.0014335 -0.0258257 0.3951872 -0.0258247 11 0.0014335 0.0000315 0.0014336 -0.0258248 0.3951871 12 -0.0258249 0.0014336 0.0000315 0.0014334 -0.0258254 6 7 8 9 10 6 4.7705691 7 -0.0258250 0.5982449 8 0.0014335 -0.0037685 0.5982444 9 0.0000315 -0.0000334 -0.0037685 0.5982449 10 0.0014336 0.0000021 -0.0000334 -0.0037685 0.5982446 11 -0.0258255 -0.0000334 0.0000021 -0.0000334 -0.0037685 12 0.3951872 -0.0037686 -0.0000334 0.0000021 -0.0000334 11 12 11 0.5982445 12 -0.0037684 0.5982445 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.062922 -0.062922 6.030763 -0.030763 2 C 6.062922 -0.062922 6.030764 -0.030764 3 C 6.062921 -0.062921 6.030763 -0.030763 4 C 6.062922 -0.062922 6.030764 -0.030764 5 C 6.062921 -0.062921 6.030763 -0.030763 6 C 6.062922 -0.062922 6.030763 -0.030763 7 H 0.937078 0.062922 0.969237 0.030763 8 H 0.937078 0.062922 0.969236 0.030764 9 H 0.937078 0.062922 0.969237 0.030763 10 H 0.937078 0.062922 0.969237 0.030763 11 H 0.937078 0.062922 0.969237 0.030763 12 H 0.937078 0.062922 0.969237 0.030763 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.387 1.435 1 4 2.774 0.116 1 6 1.387 1.435 1 7 1.083 0.972 2 3 1.387 1.435 2 5 2.774 0.116 2 8 1.083 0.972 3 4 1.387 1.435 3 6 2.774 0.116 3 9 1.083 0.972 4 5 1.387 1.435 4 10 1.083 0.972 5 6 1.387 1.435 5 11 1.083 0.972 6 12 1.083 0.972 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.979 3.979 0.000 2 C 3.979 3.979 0.000 3 C 3.979 3.979 0.000 4 C 3.979 3.979 0.000 5 C 3.979 3.979 0.000 6 C 3.979 3.979 0.000 7 H 0.996 0.996 0.000 8 H 0.996 0.996 -0.000 9 H 0.996 0.996 0.000 10 H 0.996 0.996 0.000 11 H 0.996 0.996 -0.000 12 H 0.996 0.996 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000001 0.000000 0.000001 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 82.66% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 83.01% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1707/ 710 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 12247 ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.25 TOTAL CPU TIME= 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 85.56% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000029007 0.000010699 -0.000000000 2 C 0.000021639 -0.000021872 -0.000000000 3 C -0.000023843 0.000019790 -0.000000000 4 C 0.000007934 0.000030023 -0.000000000 5 C -0.000003103 -0.000032070 -0.000000000 6 C -0.000031272 -0.000006519 -0.000000000 7 H -0.000000647 -0.000003674 -0.000000000 8 H 0.000000665 0.000003835 -0.000000000 9 H 0.000003706 0.000001198 -0.000000000 10 H -0.000003938 -0.000001601 -0.000000000 11 H -0.000002907 0.000002649 -0.000000000 12 H 0.000002759 -0.000002459 -0.000000000 ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 85.42% OBTAINING GRADIENT FOR X FIELD AT STRENGTH 0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603589 -227.8913603589 0.012915187 0.004019816 129846 1629 2 1 0 -227.8916811475 -0.0003207886 0.004954704 0.001870549 128678 2311 3 2 0 -227.8917212713 -0.0000401238 0.000440448 0.000170565 128075 2514 4 3 0 -227.8917218462 -0.0000005749 0.000141327 0.000040946 126613 3214 5 4 0 -227.8917219010 -0.0000000548 0.000038644 0.000011149 124694 3841 6 5 0 -227.8917219046 -0.0000000035 0.000006917 0.000003740 122106 4547 7 6 0 -227.8917219047 -0.0000000001 0.000000736 0.000000442 116960 5603 8 7 0 -227.8917219047 -0.0000000000 0.000000102 0.000000047 107313 7329 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8917219047 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 84.60% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 85.01% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 84.79% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 84.79% OBTAINING GRADIENT FOR X FIELD AT STRENGTH-0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603578 -227.8913603578 0.012915340 0.004019827 129846 1629 2 1 0 -227.8916811556 -0.0003207978 0.004953123 0.001870675 128678 2311 3 2 0 -227.8917212690 -0.0000401134 0.000441376 0.000171199 128075 2514 4 3 0 -227.8917218450 -0.0000005760 0.000141019 0.000041028 126616 3213 5 4 0 -227.8917218999 -0.0000000548 0.000038682 0.000011141 124696 3839 6 5 0 -227.8917219034 -0.0000000035 0.000006902 0.000003741 122124 4541 7 6 0 -227.8917219035 -0.0000000001 0.000000710 0.000000443 116979 5601 8 7 0 -227.8917219035 -0.0000000000 0.000000077 0.000000041 107279 7328 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8917219035 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 84.14% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 83.99% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.27 TOTAL CPU TIME= 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 85.01% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 85.01% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603597 -227.8913603597 0.013348502 0.004019812 129846 1629 2 1 0 -227.8916811503 -0.0003207907 0.005120642 0.001871155 128679 2294 3 2 0 -227.8917212711 -0.0000401208 0.000455351 0.000171422 128146 2499 4 3 0 -227.8917218470 -0.0000005759 0.000146084 0.000040964 126676 3191 5 4 0 -227.8917219019 -0.0000000549 0.000038894 0.000011147 124778 3805 6 5 0 -227.8917219054 -0.0000000035 0.000007149 0.000003742 122285 4532 7 6 0 -227.8917219056 -0.0000000002 0.000000759 0.000000441 117102 5559 8 7 0 -227.8917219056 0.0000000000 0.000000087 0.000000046 107019 7374 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8917219056 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.02 TOTAL CPU TIME= 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 83.65% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 4.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 83.53% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 83.52% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 83.52% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH-0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603570 -227.8913603570 0.013346793 0.004019809 129846 1629 2 1 0 -227.8916811477 -0.0003207907 0.005120550 0.001871155 128679 2294 3 2 0 -227.8917212684 -0.0000401207 0.000455309 0.000171425 128146 2499 4 3 0 -227.8917218443 -0.0000005759 0.000146035 0.000040964 126676 3191 5 4 0 -227.8917218992 -0.0000000549 0.000038859 0.000011147 124778 3805 6 5 0 -227.8917219027 -0.0000000035 0.000007133 0.000003742 122285 4532 7 6 0 -227.8917219029 -0.0000000002 0.000000751 0.000000441 117102 5559 8 7 0 -227.8917219029 0.0000000000 0.000000082 0.000000042 107015 7380 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8917219029 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.3 SECONDS, CPU UTILIZATION IS 83.57% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 83.71% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.24 TOTAL CPU TIME= 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 83.89% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 83.89% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603583 -227.8913603583 0.002483726 0.002485086 129846 1629 2 1 0 -227.8914056712 -0.0000453129 0.000445117 0.000415750 127461 3288 3 2 0 -227.8914071499 -0.0000014787 0.000061532 0.000064039 126333 3496 4 3 0 -227.8914071931 -0.0000000431 0.000028157 0.000022261 124134 4297 5 4 0 -227.8914071987 -0.0000000056 0.000003775 0.000002090 123062 4685 6 5 0 -227.8914071988 -0.0000000002 0.000001309 0.000000762 114408 6377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914071988 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.75 TOTAL CPU TIME= 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 83.19% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.7 SECONDS, CPU UTILIZATION IS 83.13% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.25 TOTAL CPU TIME= 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 83.49% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.9 SECONDS, CPU UTILIZATION IS 83.49% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH-0.004 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603583 -227.8913603583 0.002483753 0.002485086 129846 1629 2 1 0 -227.8914056717 -0.0000453134 0.000445026 0.000415557 127461 3288 3 2 0 -227.8914071499 -0.0000014782 0.000061523 0.000064054 126333 3496 4 3 0 -227.8914071931 -0.0000000431 0.000028157 0.000022270 124134 4297 5 4 0 -227.8914071987 -0.0000000056 0.000003778 0.000002090 123062 4685 6 5 0 -227.8914071988 -0.0000000002 0.000001310 0.000000762 114408 6377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914071988 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.75 TOTAL CPU TIME= 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 82.90% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 83.03% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 82.88% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 82.88% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.002 AND X FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603593 -227.8913603593 0.008613660 0.003786171 129846 1629 2 1 0 -227.8915207533 -0.0001603941 0.003297295 0.001179998 128541 2368 3 2 0 -227.8915408159 -0.0000200625 0.000293546 0.000120070 127897 2608 4 3 0 -227.8915411026 -0.0000002867 0.000093757 0.000032495 126147 3362 5 4 0 -227.8915411299 -0.0000000273 0.000023708 0.000009521 124342 3973 6 5 0 -227.8915411317 -0.0000000018 0.000004518 0.000002848 120981 4787 7 6 0 -227.8915411317 -0.0000000000 0.000000483 0.000000338 114871 5993 8 7 0 -227.8915411316 0.0000000001 0.000000049 0.000000025 105943 7530 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8915411316 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.08 TOTAL CPU TIME= 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 83.03% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 83.00% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 82.98% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 82.98% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH 0.002 AND X FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603587 -227.8913603587 0.009604804 0.003786183 129846 1629 2 1 0 -227.8915207540 -0.0001603953 0.003678764 0.001180027 128488 2345 3 2 0 -227.8915408149 -0.0000200609 0.000327447 0.000120696 127906 2587 4 3 0 -227.8915411020 -0.0000002871 0.000104939 0.000032503 126025 3384 5 4 0 -227.8915411293 -0.0000000273 0.000023972 0.000009521 124293 3958 6 5 0 -227.8915411310 -0.0000000017 0.000005043 0.000002849 121377 4731 7 6 0 -227.8915411310 -0.0000000000 0.000000554 0.000000338 114766 6019 8 7 0 -227.8915411311 -0.0000000001 0.000000064 0.000000025 106093 7509 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8915411311 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.09 TOTAL CPU TIME= 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 83.23% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.2 SECONDS, CPU UTILIZATION IS 83.32% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 83.44% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 83.44% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH-0.002 AND X FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603580 -227.8913603580 0.009604546 0.003786175 129846 1629 2 1 0 -227.8915207533 -0.0001603953 0.003678749 0.001180027 128488 2345 3 2 0 -227.8915408142 -0.0000200609 0.000327436 0.000120698 127906 2587 4 3 0 -227.8915411012 -0.0000002871 0.000104961 0.000032503 126034 3381 5 4 0 -227.8915411285 -0.0000000273 0.000023994 0.000009521 124293 3958 6 5 0 -227.8915411302 -0.0000000017 0.000005042 0.000002849 121377 4731 7 6 0 -227.8915411302 -0.0000000000 0.000000554 0.000000338 114747 6023 8 7 0 -227.8915411302 0.0000000000 0.000000061 0.000000025 106028 7533 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8915411302 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.13 TOTAL CPU TIME= 12.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 83.85% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.8 SECONDS, CPU UTILIZATION IS 83.81% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 83.90% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 12.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 83.89% OBTAINING GRADIENT FOR Y FIELD AT STRENGTH-0.002 AND X FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603574 -227.8913603574 0.008616488 0.003786170 129846 1629 2 1 0 -227.8915207555 -0.0001603981 0.003296828 0.001180153 128541 2368 3 2 0 -227.8915408136 -0.0000200581 0.000293974 0.000120623 127897 2608 4 3 0 -227.8915411007 -0.0000002870 0.000093793 0.000032533 126156 3359 5 4 0 -227.8915411280 -0.0000000273 0.000023754 0.000009521 124342 3973 6 5 0 -227.8915411298 -0.0000000018 0.000004545 0.000002849 120991 4786 7 6 0 -227.8915411298 -0.0000000000 0.000000474 0.000000338 114898 5981 8 7 0 -227.8915411297 0.0000000001 0.000000050 0.000000025 105890 7528 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8915411297 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.06 TOTAL CPU TIME= 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 83.83% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.4 SECONDS, CPU UTILIZATION IS 83.89% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.25 TOTAL CPU TIME= 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 84.07% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 14.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 16.7 SECONDS, CPU UTILIZATION IS 84.07% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND X FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603586 -227.8913603586 0.006453104 0.002009916 129846 1629 2 1 0 -227.8914518858 -0.0000915272 0.002517053 0.000935364 128370 2433 3 2 0 -227.8914622027 -0.0000103169 0.000272044 0.000097762 127622 2729 4 3 0 -227.8914624370 -0.0000002344 0.000069333 0.000020247 125605 3504 5 4 0 -227.8914624538 -0.0000000167 0.000022818 0.000006737 123832 4097 6 5 0 -227.8914624552 -0.0000000014 0.000003635 0.000001856 121286 4784 7 6 0 -227.8914624552 -0.0000000000 0.000000457 0.000000286 113298 6282 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624552 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.84 TOTAL CPU TIME= 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 83.43% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 83.48% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.25 TOTAL CPU TIME= 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 83.65% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 15.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 83.65% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND X FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603581 -227.8913603581 0.006451599 0.002009922 129846 1629 2 1 0 -227.8914518845 -0.0000915264 0.002517163 0.000935354 128370 2433 3 2 0 -227.8914622022 -0.0000103177 0.000271866 0.000097683 127622 2729 4 3 0 -227.8914624364 -0.0000002343 0.000069378 0.000020236 125605 3504 5 4 0 -227.8914624532 -0.0000000167 0.000022814 0.000006728 123831 4098 6 5 0 -227.8914624546 -0.0000000014 0.000003638 0.000001856 121296 4783 7 6 0 -227.8914624546 -0.0000000000 0.000000466 0.000000286 113324 6268 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624546 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.92 TOTAL CPU TIME= 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 83.47% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 83.52% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 83.60% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.6 SECONDS, CPU UTILIZATION IS 83.60% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH-0.002 AND X FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603586 -227.8913603586 0.006452805 0.002009916 129846 1629 2 1 0 -227.8914518851 -0.0000915265 0.002517232 0.000935353 128370 2433 3 2 0 -227.8914622027 -0.0000103176 0.000271916 0.000097684 127622 2729 4 3 0 -227.8914624370 -0.0000002343 0.000069366 0.000020236 125605 3504 5 4 0 -227.8914624537 -0.0000000167 0.000022814 0.000006729 123831 4098 6 5 0 -227.8914624552 -0.0000000014 0.000003634 0.000001856 121286 4784 7 6 0 -227.8914624552 -0.0000000000 0.000000459 0.000000286 113298 6282 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624552 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.91 TOTAL CPU TIME= 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.7 SECONDS, CPU UTILIZATION IS 83.37% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 83.34% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.25 TOTAL CPU TIME= 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 83.49% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 17.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 83.49% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH-0.002 AND X FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603581 -227.8913603581 0.006451599 0.002009922 129846 1629 2 1 0 -227.8914518845 -0.0000915264 0.002517163 0.000935354 128370 2433 3 2 0 -227.8914622022 -0.0000103177 0.000271866 0.000097683 127622 2729 4 3 0 -227.8914624364 -0.0000002343 0.000069378 0.000020236 125605 3504 5 4 0 -227.8914624532 -0.0000000167 0.000022814 0.000006728 123831 4098 6 5 0 -227.8914624546 -0.0000000014 0.000003638 0.000001856 121296 4783 7 6 0 -227.8914624546 -0.0000000000 0.000000466 0.000000286 113324 6268 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624546 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.02 TOTAL CPU TIME= 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.2 SECONDS, CPU UTILIZATION IS 83.79% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 83.76% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.27 TOTAL CPU TIME= 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 83.96% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 83.96% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND Y FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603590 -227.8913603590 0.006668218 0.002009908 129846 1629 2 1 0 -227.8914518850 -0.0000915260 0.002601855 0.000935414 128379 2424 3 2 0 -227.8914622032 -0.0000103181 0.000280903 0.000097711 127659 2718 4 3 0 -227.8914624373 -0.0000002341 0.000071754 0.000020227 125569 3502 5 4 0 -227.8914624540 -0.0000000167 0.000023732 0.000006720 123805 4084 6 5 0 -227.8914624555 -0.0000000015 0.000003500 0.000001856 121357 4771 7 6 0 -227.8914624555 -0.0000000000 0.000000476 0.000000286 113384 6270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624555 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.95 TOTAL CPU TIME= 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 83.95% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 19.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 83.79% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 83.85% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 83.84% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH 0.002 AND Y FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603577 -227.8913603577 0.006667311 0.002009906 129846 1629 2 1 0 -227.8914518837 -0.0000915260 0.002601805 0.000935414 128379 2424 3 2 0 -227.8914622018 -0.0000103181 0.000280881 0.000097712 127659 2718 4 3 0 -227.8914624360 -0.0000002341 0.000071719 0.000020228 125569 3502 5 4 0 -227.8914624527 -0.0000000167 0.000023727 0.000006720 123805 4084 6 5 0 -227.8914624542 -0.0000000015 0.000003506 0.000001856 121367 4770 7 6 0 -227.8914624542 -0.0000000000 0.000000478 0.000000286 113394 6269 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624542 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.94 TOTAL CPU TIME= 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.1 SECONDS, CPU UTILIZATION IS 83.78% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.2 SECONDS, CPU UTILIZATION IS 83.76% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 83.57% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 83.57% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH-0.002 AND Y FIELD AT 0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603590 -227.8913603590 0.006668219 0.002009908 129846 1629 2 1 0 -227.8914518850 -0.0000915260 0.002601855 0.000935414 128379 2424 3 2 0 -227.8914622032 -0.0000103181 0.000280903 0.000097711 127659 2718 4 3 0 -227.8914624373 -0.0000002341 0.000071754 0.000020227 125569 3502 5 4 0 -227.8914624540 -0.0000000167 0.000023732 0.000006720 123805 4084 6 5 0 -227.8914624555 -0.0000000015 0.000003500 0.000001856 121357 4771 7 6 0 -227.8914624555 -0.0000000000 0.000000476 0.000000286 113384 6270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624555 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.91 TOTAL CPU TIME= 22.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 83.41% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 22.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 83.40% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 83.45% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 83.45% OBTAINING GRADIENT FOR Z FIELD AT STRENGTH-0.002 AND Y FIELD AT-0.002 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-06 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -227.8913603577 -227.8913603577 0.006667311 0.002009906 129846 1629 2 1 0 -227.8914518837 -0.0000915260 0.002601805 0.000935414 128379 2424 3 2 0 -227.8914622018 -0.0000103181 0.000280881 0.000097712 127659 2718 4 3 0 -227.8914624360 -0.0000002341 0.000071719 0.000020228 125569 3502 5 4 0 -227.8914624527 -0.0000000167 0.000023727 0.000006720 123805 4084 6 5 0 -227.8914624542 -0.0000000015 0.000003506 0.000001856 121367 4770 7 6 0 -227.8914624542 -0.0000000000 0.000000478 0.000000286 113394 6269 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8914624542 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 1.05 TOTAL CPU TIME= 23.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 83.80% ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.06 TOTAL CPU TIME= 23.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.1 SECONDS, CPU UTILIZATION IS 83.84% ...... END OF 2-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 23.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.4 SECONDS, CPU UTILIZATION IS 83.88% ... DONE WITH GRADIENT ... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 23.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.4 SECONDS, CPU UTILIZATION IS 83.88% ..... DONE COMPUTING RAMAN DERIVATIVES ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 23.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.4 SECONDS, CPU UTILIZATION IS 83.88% --------------------------- ZERO FIELD NUCLEAR GRADIENT --------------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000029007 0.000010699 -0.000000000 2 C 0.000021639 -0.000021872 -0.000000000 3 C -0.000023843 0.000019790 -0.000000000 4 C 0.000007934 0.000030023 -0.000000000 5 C -0.000003103 -0.000032070 -0.000000000 6 C -0.000031272 -0.000006519 -0.000000000 7 H -0.000000647 -0.000003674 -0.000000000 8 H 0.000000665 0.000003835 -0.000000000 9 H 0.000003706 0.000001198 -0.000000000 10 H -0.000003938 -0.000001601 -0.000000000 11 H -0.000002907 0.000002649 -0.000000000 12 H 0.000002759 -0.000002459 -0.000000000 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -0.184497216 -0.534806922 -0.000000000 D/DY -0.534694763 -0.316082905 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300401542 C D/DX 0.179505234 0.324655449 -0.000000000 D/DY 0.324443750 -0.680252797 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300404454 C D/DX -0.746205206 0.210287234 -0.000000000 D/DY 0.210464567 0.245390232 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300401322 C D/DX -0.184285822 -0.534704361 -0.000000000 D/DY -0.534745702 -0.316301847 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300405111 C D/DX 0.179637752 0.324404886 -0.000000000 D/DY 0.324346015 -0.680377446 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300400169 C D/DX -0.746290623 0.210166201 -0.000000000 D/DY 0.210189007 0.245473171 -0.000000000 D/DZ -0.000000000 -0.000000000 -0.300404449 H D/DX 0.257998529 -0.061541639 -0.000000000 D/DY -0.061609701 0.242689593 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300402109 H D/DX 0.299903803 0.037267823 -0.000000000 D/DY 0.037355078 0.200818890 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300403645 H D/DX 0.193249465 0.024193422 -0.000000000 D/DY 0.024110671 0.307479371 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300402120 H D/DX 0.257862284 -0.061623663 -0.000000000 D/DY -0.061565835 0.242830662 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300403278 H D/DX 0.299818093 0.037441940 -0.000000000 D/DY 0.037404111 0.200902447 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300402811 H D/DX 0.193303707 0.024259630 -0.000000000 D/DY 0.024302803 0.307430628 -0.000000000 D/DZ -0.000000000 -0.000000000 0.300403083 ------------------------------------------ ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3) ------------------------------------------ X Y Z X 6.69695 Y -0.00000 6.69695 Z -0.00000 -0.00000 0.86763 MEAN ALPHA POLARIZABILITY = 4.75384 -------------------------------------- ------- ALPHA POLARIZABILITY DERIVATIVE TENSOR BOHR**2 -------------------------------------- ------- ATOM ALP-XX ALP-XY ALP-YY ALP-XZ ALP-YZ ALP-ZZ C D/DX 0.99623 0.97872 -3.03893 -0.00000 -0.00000 -0.24385 D/DY 3.35995 -0.34309 -1.56283 -0.00000 -0.00000 0.21638 D/DZ -0.00000 -0.00000 -0.00000 -1.62683 1.43696 -0.00000 C D/DX -1.40981 -1.36452 -1.16908 -0.00000 -0.00000 -0.30684 D/DY -2.50188 2.23992 1.64982 -0.00000 -0.00000 -0.10221 D/DZ -0.00000 -0.00000 -0.00000 -2.05886 -0.68806 -0.00000 C D/DX 1.13746 2.81529 -1.67063 -0.00000 -0.00000 -0.06495 D/DY -0.71012 -0.95698 -1.95888 -0.00000 -0.00000 -0.31914 D/DZ -0.00000 -0.00000 -0.00000 -0.43100 -2.12761 -0.00000 C D/DX -1.00348 -0.97957 3.03404 -0.00000 -0.00000 0.24268 D/DY -3.36222 0.34248 1.55930 -0.00000 -0.00000 -0.21395 D/DZ -0.00000 -0.00000 -0.00000 1.62527 -1.43874 -0.00000 C D/DX 1.40999 1.36550 1.16962 -0.00000 -0.00000 0.30919 D/DY 2.50790 -2.24088 -1.64180 -0.00000 -0.00000 0.10282 D/DZ -0.00000 -0.00000 -0.00000 2.05810 0.69030 -0.00000 C D/DX -1.13042 -2.81566 1.67426 -0.00000 -0.00000 0.06323 D/DY 0.70640 0.95813 1.95531 -0.00000 -0.00000 0.31699 D/DZ -0.00000 -0.00000 -0.00000 0.43332 2.12715 -0.00000 H D/DX -4.88304 2.98321 -1.44855 -0.00000 -0.00000 -0.09861 D/DY 1.63943 -2.96833 3.95875 -0.00000 -0.00000 0.08714 D/DZ -0.00000 -0.00000 -0.00000 -1.19187 1.05405 -0.00000 H D/DX -7.59889 -1.90416 -0.41745 -0.00000 -0.00000 -0.12596 D/DY -1.26093 -2.33974 -1.42348 -0.00000 -0.00000 -0.04230 D/DZ -0.00000 -0.00000 -0.00000 -1.50869 -0.50532 -0.00000 H D/DX -0.83845 -2.15294 -0.84451 -0.00000 -0.00000 -0.02639 D/DY -0.16577 -1.24808 -8.11824 -0.00000 -0.00000 -0.12996 D/DZ -0.00000 -0.00000 -0.00000 -0.31691 -1.55918 -0.00000 H D/DX 4.88325 -2.98355 1.44954 -0.00000 -0.00000 0.09958 D/DY -1.63993 2.96822 -3.96012 -0.00000 -0.00000 -0.08802 D/DZ -0.00000 -0.00000 -0.00000 1.19196 -1.05394 -0.00000 H D/DX 7.59792 1.90476 0.41713 -0.00000 -0.00000 0.12543 D/DY 1.26066 2.33974 1.42387 -0.00000 -0.00000 0.04204 D/DZ -0.00000 -0.00000 -0.00000 1.50874 0.50518 -0.00000 H D/DX 0.83923 2.15292 0.84456 -0.00000 -0.00000 0.02649 D/DY 0.16652 1.24861 8.11829 -0.00000 -0.00000 0.13021 D/DZ -0.00000 -0.00000 -0.00000 0.31676 1.55921 -0.00000 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 H 1.00782 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 H 1.00782 12 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. RAMAN INTENSITIES IN ANGSTROM**4/AMU, DEPOLARIZATIONS ARE DIMENSIONLESS 1 2 3 4 5 FREQUENCY: 3.59 2.59 2.50 0.04 0.01 REDUCED MASS: 3.64335 3.64341 3.64341 6.50391 6.50397 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 8.140 8.140 0.000 0.000 DEPOLARIZATION: 0.749 0.750 0.750 0.750 0.750 1 C X 0.06938235 -0.00001381 0.00001428 0.11318499 0.00000002 Y 0.07846117 -0.00001559 0.00001605 -0.00103754 0.00000001 Z -0.00003319 -0.01449578 0.14740249 -0.00000004 0.11318839 2 C X -0.03324949 0.00000668 -0.00000682 0.11319093 0.00000002 Y 0.09931537 -0.00001975 0.00002034 -0.00103890 0.00000001 Z -0.00003950 -0.13489362 0.06116277 0.00000002 0.11319010 3 C X -0.10262493 0.00002053 -0.00002108 0.11319455 0.00000002 Y 0.02086129 -0.00000409 0.00000421 -0.00103459 0.00000001 Z -0.00000630 -0.12040472 -0.08624821 0.00000003 0.11319545 4 C X -0.06936924 0.00001389 -0.00001424 0.11319273 0.00000002 Y -0.07844750 0.00001573 -0.00001621 -0.00102879 0.00000001 Z 0.00003319 0.01448017 -0.14739550 -0.00000001 0.11319909 5 C X 0.03326180 -0.00000660 0.00000685 0.11318722 0.00000002 Y -0.09930155 0.00001990 -0.00002049 -0.00102783 0.00000001 Z 0.00003950 0.13489673 -0.06114200 -0.00000007 0.11319737 6 C X 0.10263778 -0.00002044 0.00002111 0.11318310 0.00000002 Y -0.02084684 0.00000424 -0.00000436 -0.00103227 0.00000001 Z 0.00000631 0.12040972 0.08624441 -0.00000008 0.11319202 7 H X 0.12353989 -0.00002461 0.00002541 0.11318204 0.00000002 Y 0.13970982 -0.00002781 0.00002864 -0.00104101 0.00000001 Z -0.00005911 -0.02581180 0.26246738 -0.00000005 0.11318299 8 H X -0.05920837 0.00001186 -0.00001216 0.11319227 0.00000002 Y 0.17684312 -0.00003523 0.00003628 -0.00104324 0.00000001 Z -0.00007033 -0.24019539 0.10890654 0.00000005 0.11318604 9 H X -0.18274661 0.00003652 -0.00003755 0.11319925 0.00000003 Y 0.03713856 -0.00000734 0.00000755 -0.00103545 0.00000001 Z -0.00001122 -0.21439567 -0.15358110 0.00000008 0.11319557 10 H X -0.12353106 0.00002470 -0.00002538 0.11319581 0.00000003 Y -0.13969237 0.00002795 -0.00002880 -0.00102543 0.00000001 Z 0.00005911 0.02578421 -0.26246133 0.00000000 0.11320204 11 H X 0.05922597 -0.00001178 0.00001219 0.11318567 0.00000002 Y -0.17682749 0.00003537 -0.00003643 -0.00102352 0.00000001 Z 0.00007033 0.24020385 -0.10887426 -0.00000010 0.11319899 12 H X 0.18275833 -0.00003643 0.00003758 0.11317886 0.00000002 Y -0.03712947 0.00000749 -0.00000771 -0.00103130 0.00000001 Z 0.00001123 0.21440772 0.15356632 -0.00000012 0.11318946 TRANS. SAYVETZ X 0.00049762 0.00000331 0.00000122 8.83405036 0.00000180 Y 0.00054575 0.00000568 -0.00000611 -0.08064760 0.00000072 Z 0.00000008 -0.00009714 0.00031110 -0.00000180 8.83441848 TOTAL 0.00073856 0.00009736 0.00031116 8.83441847 8.83441848 ROT. SAYVETZ X -0.00026021 12.04480264 12.96147493 -0.00000629 -0.00032399 Y -0.00506330-12.96147917 12.04480646 0.00000332 -0.00056666 Z-25.02307696 0.00499488 -0.00514398 0.00139532 0.00000046 TOTAL 25.02307747 17.69398875 17.69398829 0.00139534 0.00065274 6 7 8 9 10 FREQUENCY: 0.04 478.06 478.06 700.17 700.17 REDUCED MASS: 6.50391 2.99023 2.99022 6.06642 6.06642 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 0.000 2.296 2.296 DEPOLARIZATION: 0.750 0.750 0.750 0.750 0.750 1 C X 0.00102921 -0.00000000 -0.00000001 -0.04281997 -0.10905286 Y 0.11318395 0.00000000 -0.00000000 0.09915444 0.04158246 Z 0.00000010 0.14134423 -0.01121437 -0.00000001 0.00000000 2 C X 0.00103522 0.00000000 -0.00000000 0.13205045 -0.04763371 Y 0.11318261 0.00000000 0.00000001 0.05753321 0.04764803 Z 0.00000012 -0.06096208 0.12801424 -0.00000000 -0.00000001 3 C X 0.00103967 0.00000000 0.00000001 0.04826438 0.04656670 Y 0.11318783 -0.00000000 -0.00000000 -0.05646510 0.13266689 Z 0.00000001 -0.08038348 -0.11680081 0.00000000 0.00000000 4 C X 0.00103785 -0.00000000 -0.00000000 0.04281509 0.10905337 Y 0.11319372 0.00000000 -0.00000001 -0.09915393 -0.04158722 Z -0.00000012 0.14134478 -0.01121186 0.00000000 0.00000000 5 C X 0.00103108 -0.00000000 -0.00000000 -0.13204787 0.04763859 Y 0.11319498 0.00000000 0.00000001 -0.05753679 -0.04764572 Z -0.00000014 -0.06096085 0.12801459 -0.00000000 0.00000000 6 C X 0.00102689 0.00000000 0.00000001 -0.04826226 -0.04657031 Y 0.11319043 0.00000000 -0.00000001 0.05646996 -0.13266419 Z -0.00000003 -0.08038268 -0.11680196 0.00000000 0.00000000 7 H X 0.00102558 -0.00000000 -0.00000000 -0.11738003 -0.04383587 Y 0.11318006 0.00000000 0.00000000 0.01633768 0.11702158 Z 0.00000019 0.30132416 -0.02395818 -0.00000000 0.00000001 8 H X 0.00103685 0.00000001 -0.00000000 0.14316894 -0.00145445 Y 0.11317827 -0.00000000 0.00000001 0.02893876 -0.09123469 Z 0.00000023 -0.13000947 0.27288814 -0.00000000 -0.00000000 9 H X 0.00104490 0.00000001 0.00000001 -0.09105541 0.00113904 Y 0.11318661 -0.00000001 -0.00000000 -0.02863753 0.14334611 Z 0.00000002 -0.17140941 -0.24897533 0.00000000 0.00000000 10 H X 0.00104097 -0.00000000 0.00000000 0.11737852 0.04382819 Y 0.11319746 0.00000000 -0.00000000 -0.01634535 -0.11702492 Z -0.00000021 0.30133304 -0.02385071 -0.00000000 -0.00000000 11 H X 0.00102947 -0.00000000 -0.00000000 -0.14316685 0.00144938 Y 0.11320030 -0.00000001 0.00000001 -0.02894756 0.09123475 Z -0.00000024 -0.12991428 0.27293402 -0.00000000 0.00000000 12 H X 0.00102213 0.00000000 0.00000000 0.09105696 -0.00114752 Y 0.11319123 -0.00000000 -0.00000001 0.02863266 -0.14334568 Z -0.00000004 -0.17132317 -0.24903590 0.00000001 0.00000000 TRANS. SAYVETZ X 0.08064757 0.00000000 -0.00000000 0.00000002 0.00000000 Y 8.83405035 -0.00000000 0.00000000 -0.00000002 0.00000002 Z -0.00000074 -0.00000000 -0.00000000 0.00000000 -0.00000000 TOTAL 8.83441847 0.00000000 0.00000000 0.00000003 0.00000002 ROT. SAYVETZ X 0.00000118 0.00066327 -0.00077269 -0.00000016 0.00000014 Y 0.00001702 -0.00072874 -0.00072367 -0.00000014 -0.00000016 Z 0.00155859 0.00000007 -0.00000000 -0.00001093 0.00000601 TOTAL 0.00155869 0.00098538 0.00105865 0.00001093 0.00000601 11 12 13 14 15 FREQUENCY: 811.06 841.21 1037.81 1037.81 1154.40 REDUCED MASS: 1.08481 3.61136 1.24828 1.24828 6.80455 IR INTENSITY: 0.58237 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 6.209 6.209 0.003 DEPOLARIZATION: 0.750 0.750 0.750 0.750 0.099 1 C X -0.00000000 0.00000000 0.00000001 -0.00000000 -0.07447169 Y -0.00000000 0.00000000 -0.00000000 0.00000000 -0.08584923 Z -0.03280276 0.10455127 -0.04312323 0.06310139 -0.00000003 2 C X 0.00000000 0.00000000 0.00000000 -0.00000000 -0.03507840 Y -0.00000000 -0.00000001 -0.00000000 0.00000000 0.10810302 Z -0.03280418 -0.10455085 0.03313607 0.06887269 0.00000000 3 C X 0.00000000 -0.00000001 -0.00000001 -0.00000000 0.11158519 Y -0.00000000 -0.00000000 0.00000001 -0.00000001 -0.02157310 Z -0.03280261 0.10455125 0.07620914 0.00579522 0.00000004 4 C X -0.00000000 0.00000000 0.00000000 0.00000000 -0.07607967 Y -0.00000000 -0.00000000 0.00000001 -0.00000000 -0.08442734 Z -0.03280414 -0.10455086 0.04307753 -0.06313282 -0.00000004 5 C X 0.00000000 -0.00000000 -0.00000000 0.00000001 -0.03711489 Y -0.00000000 0.00000000 -0.00000001 0.00000000 0.10742245 Z -0.03280299 0.10455157 -0.03308565 -0.06889713 0.00000001 6 C X 0.00000000 -0.00000000 -0.00000001 -0.00000000 0.11115882 Y 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02367748 Z -0.03280407 -0.10455114 -0.07621373 -0.00573929 0.00000001 7 H X -0.00000000 0.00000000 0.00000000 0.00000000 -0.07034731 Y -0.00000000 0.00000000 -0.00000001 0.00000001 -0.08139708 Z 0.39059019 0.18766637 0.28826055 -0.42201477 0.00000018 8 H X 0.00000000 0.00000000 -0.00000000 -0.00000001 -0.03302405 Y -0.00000000 -0.00000001 0.00000001 0.00000002 0.10240869 Z 0.39058809 -0.18767133 -0.22146974 -0.46059135 -0.00000009 9 H X -0.00000000 -0.00000001 -0.00000000 0.00000001 0.10567823 Y 0.00000000 0.00000000 0.00000000 -0.00000001 -0.02023005 Z 0.39059051 0.18766652 -0.50960648 -0.03863377 -0.00000013 10 H X -0.00000000 0.00000000 0.00000001 0.00000001 -0.07216550 Y 0.00000000 -0.00000000 0.00000000 0.00000000 -0.07978970 Z 0.39058783 -0.18767121 -0.28814952 0.42209228 0.00000020 11 H X 0.00000000 -0.00000001 -0.00000000 0.00000000 -0.03532738 Y 0.00000001 0.00000001 -0.00000000 0.00000002 0.10164179 Z 0.39059075 0.18766748 0.22134477 0.46065104 -0.00000014 12 H X -0.00000000 0.00000000 -0.00000001 -0.00000001 0.10519933 Y 0.00000001 0.00000000 0.00000000 -0.00000000 -0.02260996 Z 0.39058903 -0.18767253 0.50961884 0.03849580 -0.00000002 TRANS. SAYVETZ X -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000573 Y -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000378 Z 0.00002549 -0.00000000 0.00000000 -0.00000000 -0.00000000 TOTAL 0.00002549 0.00000000 0.00000000 0.00000000 0.00000686 ROT. SAYVETZ X -0.00000075 -0.00000970 0.00010643 -0.00001716 -0.00000010 Y 0.00000621 -0.00001953 -0.00001610 -0.00009591 0.00000015 Z 0.00000002 -0.00000000 -0.00000001 0.00000007 -0.00000594 TOTAL 0.00000625 0.00002180 0.00010764 0.00009743 0.00000595 16 17 18 19 20 FREQUENCY: 1156.73 1172.47 1190.65 1190.65 1214.70 REDUCED MASS: 6.39958 5.80894 1.34926 1.34926 1.25209 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 36.946 0.000 0.000 0.000 DEPOLARIZATION: 0.001 0.102 0.750 0.750 0.750 1 C X 0.08467401 0.08457499 -0.00000004 0.00000007 -0.00000003 Y -0.07486654 -0.07334056 -0.00000000 -0.00000003 0.00000001 Z 0.00000002 0.00000002 0.02177552 -0.08485050 -0.05438728 2 C X -0.10717202 0.10648867 -0.00000000 0.00000004 -0.00000002 Y -0.03589670 0.03451795 -0.00000001 -0.00000002 -0.00000000 Z 0.00000000 -0.00000001 -0.08437734 0.02353881 0.05438830 3 C X 0.02249815 0.02122857 0.00000002 -0.00000005 0.00000003 Y 0.11076134 0.10991326 0.00000002 0.00000007 -0.00000000 Z -0.00000002 -0.00000001 0.06259313 0.06128418 -0.05438837 4 C X 0.08467530 -0.08313748 -0.00000002 0.00000004 -0.00000002 Y -0.07486696 0.07496456 -0.00000002 0.00000001 0.00000002 Z 0.00000002 0.00000002 0.02180530 -0.08484277 0.05438704 5 C X -0.10717117 -0.10580460 0.00000001 -0.00000000 -0.00000001 Y -0.03589537 -0.03657257 -0.00000000 -0.00000004 -0.00000002 Z -0.00000000 -0.00000001 -0.08437184 0.02356562 -0.05438535 6 C X 0.02249736 -0.02335097 0.00000003 -0.00000006 0.00000003 Y 0.11076278 -0.10948351 0.00000004 0.00000002 0.00000001 Z -0.00000002 -0.00000000 0.06257528 0.06130454 0.05438561 7 H X 0.08629780 0.09596309 -0.00000008 0.00000001 -0.00000004 Y -0.07630068 -0.08337168 -0.00000005 -0.00000010 0.00000000 Z -0.00000010 -0.00000013 -0.12160080 0.47390786 0.36076911 8 H X -0.10922835 0.12088605 0.00000004 0.00000004 -0.00000001 Y -0.03657836 0.03931604 -0.00000015 0.00000001 -0.00000003 Z -0.00000001 0.00000005 0.47126384 -0.13145063 -0.36077433 9 H X 0.02292384 0.02422905 0.00000003 -0.00000017 0.00000016 Y 0.11288534 0.12478958 0.00000002 0.00000009 -0.00000002 Z 0.00000009 0.00000006 -0.34960384 -0.34226821 0.36077498 10 H X 0.08629411 -0.09448640 -0.00000006 -0.00000001 -0.00000001 Y -0.07630703 0.08503998 -0.00000006 -0.00000004 0.00000003 Z -0.00000007 -0.00000010 -0.12180478 0.47385506 -0.36076782 11 H X -0.10922535 -0.12018847 0.00000005 -0.00000001 0.00000002 Y -0.03658287 -0.04141213 -0.00000011 -0.00000001 -0.00000011 Z 0.00000002 0.00000009 0.47122471 -0.13163508 0.36075744 12 H X 0.02292817 -0.02639381 0.00000005 -0.00000016 0.00000012 Y 0.11288595 -0.12435157 0.00000004 0.00000003 -0.00000001 Z 0.00000007 0.00000003 -0.34947979 -0.34240769 -0.36075877 TRANS. SAYVETZ X 0.00000971 -0.00000005 0.00000000 -0.00000000 -0.00000000 Y -0.00001509 -0.00000003 0.00000000 0.00000000 0.00000000 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 TOTAL 0.00001794 0.00000005 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X -0.00000002 0.00000018 0.00019368 -0.00012726 0.00000603 Y -0.00000005 0.00000003 0.00012974 0.00018924 -0.00000043 Z -0.00032921 -0.00000001 0.00000002 0.00000000 -0.00000000 TOTAL 0.00032921 0.00000019 0.00023311 0.00022805 0.00000604 21 22 23 24 25 FREQUENCY: 1225.88 1225.88 1371.36 1371.36 1377.01 REDUCED MASS: 1.61954 1.61954 1.12299 1.12299 1.07688 IR INTENSITY: 0.00529 0.00529 0.00000 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 12.650 12.649 0.000 DEPOLARIZATION: 0.719 0.677 0.750 0.750 0.127 1 C X 0.02259453 0.07391539 0.02377875 -0.02831961 0.02066971 Y 0.05850376 -0.04535780 0.02213482 -0.03539066 0.02334489 Z -0.00000002 0.00000001 -0.00000001 0.00000000 0.00000000 2 C X -0.08568704 0.00404021 0.01795317 -0.00193348 0.00991967 Y -0.01144723 0.06296339 -0.05238375 -0.00631636 -0.02955933 Z -0.00000002 -0.00000002 0.00000001 0.00000000 -0.00000001 3 C X 0.02896231 -0.05482345 -0.02327988 -0.04930189 -0.03055046 Y -0.07023659 -0.05173420 0.00115316 0.01166509 0.00622835 Z 0.00000004 -0.00000001 -0.00000001 -0.00000001 0.00000000 4 C X 0.02260021 0.07396035 -0.02376717 0.02829553 0.02064015 Y 0.05847811 -0.04531511 -0.02215239 0.03540503 0.02337270 Z -0.00000003 0.00000004 0.00000001 0.00000000 -0.00000000 5 C X -0.08570833 0.00403032 -0.01791889 0.00194119 0.00988258 Y -0.01138858 0.06294186 0.05239267 0.00630603 -0.02957649 Z 0.00000000 -0.00000004 -0.00000001 -0.00000000 -0.00000000 6 C X 0.02900640 -0.05477703 0.02326971 0.04931050 -0.03056217 Y -0.07025486 -0.05172997 -0.00113611 -0.01163351 0.00618914 Z 0.00000002 0.00000002 0.00000000 -0.00000000 0.00000000 7 H X 0.25650531 0.14400785 0.20898645 -0.29191349 -0.25975891 Y 0.32807350 0.01422409 0.23552242 -0.33068632 -0.29380964 Z 0.00000008 -0.00000001 0.00000003 -0.00000002 -0.00000002 8 H X -0.12953845 -0.10511781 0.17134505 0.01603396 -0.12449839 Y 0.07869831 0.40042677 -0.51146126 -0.04994184 0.37190398 Z 0.00000009 0.00000007 -0.00000005 -0.00000001 0.00000004 9 H X 0.27920209 -0.31496120 -0.22015622 -0.48331322 0.38434035 Y -0.13089968 -0.00848479 0.04412418 0.09848784 -0.07805453 Z -0.00000019 0.00000006 0.00000003 0.00000001 -0.00000002 10 H X 0.25650500 0.14417109 -0.20916458 0.29178601 -0.25981274 Y 0.32799804 0.01438954 -0.23572961 0.33054870 -0.29374842 Z 0.00000015 -0.00000022 -0.00000002 -0.00000001 0.00000001 11 H X -0.12962146 -0.10513848 -0.17135534 -0.01594232 -0.12456034 Y 0.07891874 0.40035211 0.51151678 0.04967306 0.37183723 Z -0.00000001 0.00000024 0.00000001 -0.00000000 -0.00000000 12 H X 0.27937218 -0.31479108 0.21991993 0.48344143 0.38429463 Y -0.13096289 -0.00848531 -0.04407255 -0.09850558 -0.07812623 Z -0.00000010 -0.00000014 -0.00000002 0.00000001 -0.00000001 TRANS. SAYVETZ X -0.00000117 0.00000177 0.00000000 0.00000001 -0.00000155 Y -0.00000070 -0.00000220 0.00000001 0.00000001 -0.00000656 Z -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000137 0.00000283 0.00000001 0.00000001 0.00000674 ROT. SAYVETZ X -0.00000001 0.00000000 -0.00000007 0.00000015 -0.00000002 Y -0.00000005 -0.00000004 0.00000015 0.00000006 -0.00000000 Z -0.00000160 0.00000537 0.00000186 0.00000066 -0.00000009 TOTAL 0.00000160 0.00000537 0.00000186 0.00000068 0.00000009 26 27 28 29 30 FREQUENCY: 1595.29 1772.61 1772.61 1932.51 1932.52 REDUCED MASS: 1.24829 2.11658 2.11657 5.51147 5.51150 IR INTENSITY: 0.00000 0.35885 0.35885 0.00000 0.00000 RAMAN INTENSITY: 0.000 0.000 0.000 21.632 21.634 DEPOLARIZATION: 0.047 0.739 0.748 0.750 0.750 1 C X 0.03580034 -0.03862194 -0.07769475 0.03561618 -0.10047061 Y 0.04048602 0.05759169 -0.07099534 -0.05351233 -0.10272843 Z -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 2 C X -0.01716105 -0.01501499 0.07115706 -0.06571216 0.03619454 Y 0.05124734 -0.09144068 -0.04727522 0.11781331 0.07260584 Z -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 3 C X -0.05296181 0.10217145 -0.02369361 0.10628422 -0.09431312 Y 0.01076127 0.00359192 0.06979813 -0.05967114 -0.03206024 Z -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 4 C X -0.03580124 -0.03870303 -0.07776467 -0.03554002 0.10039354 Y -0.04048528 0.05748143 -0.07096469 0.05361437 0.10277644 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 5 C X 0.01716173 -0.01499096 0.07123561 0.06561549 -0.03619142 Y -0.05124764 -0.09133864 -0.04736406 -0.11779104 -0.07272703 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 C X 0.05296214 0.10211111 -0.02381866 -0.10622316 0.09442252 Y -0.01076182 0.00353550 0.06984946 0.05958321 0.03209345 Z -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 7 H X -0.23938033 -0.10494135 0.22823407 0.07245536 0.10571662 Y -0.27072773 0.01210290 0.27991522 -0.03806580 0.13351245 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000001 8 H X 0.11473702 -0.14267894 -0.00959104 0.01966181 0.09116960 Y -0.34267840 0.25012502 0.24205300 -0.15910709 -0.04107737 Z -0.00000000 -0.00000000 -0.00000001 0.00000001 0.00000000 9 H X 0.35414648 -0.32975976 0.14189749 -0.14428098 0.08706962 Y -0.07194427 0.09843426 0.05509881 -0.01941673 -0.08322288 Z 0.00000000 -0.00000001 0.00000001 -0.00000001 0.00000000 10 H X 0.23940284 -0.10475005 0.22822791 -0.07265041 -0.10580951 Y 0.27070678 0.01230646 0.27998310 0.03787238 -0.13338642 Z -0.00000000 0.00000001 -0.00000000 0.00000001 0.00000001 11 H X -0.11476704 -0.14258544 -0.00963183 -0.01976298 -0.09130602 Y 0.34267075 0.24996318 0.24227452 0.15895725 0.04129386 Z -0.00000001 -0.00000001 -0.00000001 -0.00000001 -0.00000001 12 H X -0.35414014 -0.32967042 0.14216671 0.14409445 -0.08726246 Y 0.07197403 0.09836894 0.05506205 0.01932697 0.08335606 Z -0.00000000 -0.00000000 0.00000001 0.00000000 0.00000001 TRANS. SAYVETZ X 0.00000000 0.00000072 -0.00000081 0.00000000 0.00000000 Y 0.00000001 -0.00000038 -0.00000087 -0.00000000 -0.00000000 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 TOTAL 0.00000001 0.00000081 0.00000119 0.00000000 0.00000000 ROT. SAYVETZ X -0.00000004 0.00000001 0.00000000 -0.00000001 -0.00000005 Y -0.00000006 -0.00000000 -0.00000002 0.00000005 -0.00000001 Z -0.00002207 -0.00000319 -0.00000044 0.00000330 -0.00000215 TOTAL 0.00002207 0.00000319 0.00000044 0.00000330 0.00000215 31 32 33 34 35 FREQUENCY: 3704.44 3722.87 3722.87 3736.56 3736.56 REDUCED MASS: 1.08777 1.09364 1.09364 1.10197 1.10197 IR INTENSITY: 0.00000 0.00000 0.00000 0.20834 0.20833 RAMAN INTENSITY: 0.000 75.892 75.883 0.000 0.000 DEPOLARIZATION: 0.005 0.750 0.750 0.651 0.716 1 C X -0.02500880 -0.02566287 -0.02596978 0.02732659 -0.02654349 Y 0.02211310 0.02649976 0.01855598 -0.01923874 0.02773624 Z 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 2 C X 0.03165519 -0.00730108 0.04550844 -0.01716495 -0.04490191 Y 0.01059916 -0.00696457 0.01437487 -0.00088134 -0.01671132 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 3 C X -0.00664607 0.00773082 -0.00722001 -0.01080750 0.00277789 Y -0.03271423 0.04525027 -0.01483800 -0.04856063 -0.01039834 Z 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 4 C X -0.02500685 0.02564515 0.02598730 0.02730352 -0.02655493 Y 0.02211499 -0.02648603 -0.01857299 -0.01922789 0.02775719 Z -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 5 C X 0.03165419 0.00727134 -0.04551443 -0.01713286 -0.04490842 Y 0.01060158 0.00695482 -0.01437870 -0.00087418 -0.01672424 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 6 C X -0.00664845 -0.00773426 0.00721449 -0.01081922 0.00278251 Y -0.03271315 -0.04525934 0.01480794 -0.04856584 -0.01036503 Z 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 7 H X 0.29217441 0.31104463 0.27013151 -0.27018654 0.30870893 Y -0.25834582 -0.27667427 -0.23695517 0.23641266 -0.27512650 Z 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 8 H X -0.36982431 0.09745668 -0.51226596 0.17043264 0.49052921 Y -0.12382841 0.03458089 -0.17115078 0.05460340 0.16509396 Z 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 9 H X 0.07764512 -0.10278873 0.03774798 0.10749305 0.01836011 Y 0.38219736 -0.50906513 0.17688111 0.52676724 0.10255848 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 10 H X 0.29215304 -0.31083498 -0.27032158 -0.26997154 0.30886807 Y -0.25836673 0.27652924 0.23715802 0.23626009 -0.27531041 Z 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 11 H X -0.36981284 -0.09711764 0.51232777 0.17009581 0.49062106 Y -0.12385540 -0.03447504 0.17121194 0.05450501 0.16516663 Z 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 12 H X 0.07767192 0.10284592 -0.03769135 0.10754881 0.01829621 Y 0.38218512 0.50916491 -0.17653904 0.52683812 0.10220449 Z -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 TRANS. SAYVETZ X -0.00000198 0.00000000 -0.00000000 -0.00000008 0.00000015 Y 0.00000334 -0.00000000 -0.00000000 0.00000005 -0.00000019 Z 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 TOTAL 0.00000388 0.00000000 0.00000000 0.00000010 0.00000025 ROT. SAYVETZ X -0.00000000 -0.00000001 0.00000001 0.00000000 -0.00000000 Y -0.00000000 0.00000001 0.00000001 0.00000000 -0.00000000 Z 0.00002617 0.00000156 -0.00000173 -0.00000026 -0.00000013 TOTAL 0.00002617 0.00000156 0.00000173 0.00000026 0.00000013 36 FREQUENCY: 3747.41 REDUCED MASS: 1.10691 IR INTENSITY: 0.00000 RAMAN INTENSITY: 192.001 DEPOLARIZATION: 0.117 1 C X 0.02759950 Y -0.02440236 Z 0.00000000 2 C X 0.03493466 Y 0.01169593 Z -0.00000000 3 C X 0.00733297 Y 0.03610194 Z -0.00000000 4 C X -0.02759612 Y 0.02440655 Z -0.00000000 5 C X -0.03493322 Y -0.01170102 Z 0.00000000 6 C X -0.00733821 Y -0.03610148 Z 0.00000000 7 H X -0.28938072 Y 0.25587600 Z -0.00000000 8 H X -0.36629694 Y -0.12264759 Z 0.00000000 9 H X -0.07690153 Y -0.37853657 Z 0.00000000 10 H X 0.28936356 Y -0.25589949 Z 0.00000000 11 H X 0.36629062 Y 0.12267536 Z -0.00000000 12 H X 0.07693013 Y 0.37853755 Z -0.00000000 TRANS. SAYVETZ X -0.00000000 Y -0.00000000 Z 0.00000000 TOTAL 0.00000000 ROT. SAYVETZ X -0.00000002 Y -0.00000000 Z 0.00000060 TOTAL 0.00000060 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 313.07710 313.07733 626.15444 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 5.75925 5.75924 2.87962 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.116441 HARTREE/MOLECULE 25555.834645 CM**-1/MOLECULE 73.067871 KCAL/MOL 305.715973 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.71011E+07 17.115087 ROT. 8.86816E+04 11.392808 VIB. 1.43452E+00 0.360828 TOT. 3.44768E+12 28.868723 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -42.427 12.472 20.786 163.088 ROT. 3.718 3.718 -28.242 12.472 12.472 107.196 VIB. 308.566 308.566 304.822 34.836 34.836 12.559 TOTAL 316.003 318.482 234.152 59.779 68.093 282.843 E(T)-E(0) = H(T)-H(0) = 2849.899 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.140 2.981 4.968 38.979 ROT. 0.889 0.889 -6.750 2.981 2.981 25.620 VIB. 73.749 73.749 72.854 8.326 8.326 3.002 TOTAL 75.526 76.119 55.964 14.288 16.275 67.601 E(T)-E(0) = H(T)-H(0) = 681.142 ..... DONE WITH NORMAL COORDINATE ANALYSIS ..... CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 83.88% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 16 22:18:35 2009 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 20.093000 + 3.843000 = 23.936000 1: 1.265000 + 5.156000 = 6.421000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- From owner-chemistry@ccl.net Tue Apr 21 11:38:01 2009 From: "Warren DeLano warren~~delsci.com" To: CCL Subject: CCL: Monitors for molecular Modelling (Stereo 3D LCDs) Message-Id: <-39128-090421113412-17943-ofJpuvyGrxbJnMT9VgMt2A+/-server.ccl.net> X-Original-From: "Warren DeLano" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 21 Apr 2009 08:33:28 -0700 MIME-Version: 1.0 Sent to CCL by: "Warren DeLano" [warren__delsci.com] FYI: I just heard back from nVidia regarding the status of the Quadro = drivers for the 3D Vision glasses to be used with the Samsung 2233RZ and = other 120Hz full-field LCD displays (ViewSonic): Release was originally = intended by April, but so far it hasn't happened. In their own words: "I do not know the exact release date however it should be around the = same time as when new QuadroFX drivers based on the Release 185 driver = branch is available in the near future..." Cheers, Warren > -----Original Message----- > From: owner-chemistry+warren=3D=3Ddelsci.com__ccl.net [mailto:owner- > chemistry+warren=3D=3Ddelsci.com__ccl.net] On Behalf Of > Vincent.Leroux]|[loria.fr > Sent: Tuesday, April 21, 2009 5:02 AM > To: Warren DeLano > Subject: CCL: Monitors for molecular Modelling >=20 >=20 > Sent to CCL by: Vincent.Leroux:_:loria.fr > Hi Peter, >=20 > This might interest you: >=20 > = http://www.samsung.com/us/consumer/detail/detail.do?group=3Dcomputersperi= phe > rals&type=3Dmonitors&subtype=3Dlcd&model_cd=3DLS22CMFKFV/ZA >=20 > This is an LCD monitor capable of doing 120 Hz natively. Resolution is > 1680x1050, which is the most common with computer flat screens (better > forget 1280x1024)... It sells for ?300 in France right now. >=20 > 2x60 Hz stereoscopic glasses can be bought separately from nVidia > ($200, or $600 bundled with the Samsung monitor). They are especially > interesting as the stereo support is done at the drivers level. >=20 > http://www.nvidia.com/object/GeForce_3D_Vision_Main.html >=20 > For the moment, unfortunately, the stereo drivers are only available > for mainstream GeForce cards under Windows Vista, but it should not > take long before nVidia provides Linux drivers. Support for the Quadro > range was announced for spring 2009, this might be done at the same > time. >=20 > The glasses are also compatible with any CRT monitor capable of >=3D = 100 > Hz - so the old 21" >30kg CRT monsters from Mitsubishi/Sony/Illyama, > which can be found 2nd hand for about nothing, are interesting. This > is good to know if you want to stick to 1280x1024, as LCD panels > perform very poorly when not set to the native resolution. Bear in > mind that stereo with CRTs is quite painful to the eyes, the new > Samsung LCD might be significantly more confortable to work with... >=20 > VL >=20 >=20 > "Peter Bladon cbas25,,strath.ac.uk" a = =E9crit=A0: >=20 > > > > Sent to CCL by: "Peter Bladon" [cbas25(~)strath.ac.uk] > > With regard to the hand-held stereoviewers that were sold by VCH. > > VCH was I think the marketting arm of the German Chemical Society, > > but was aquired by Wiley some time between 1993 and 2003 (my > > vagueness here is because I am looking at the imprints of books > > published on these dates). > > Whether Wiley are still selling the viewers is another matter. There > > were two models (I got both of them when the Royal Society of > > Chemistry was selling them). > > > > With regard to monitors, Mitsubishi-Electric advertised their > > Diamond 1080p DLP HDTV as being capable of stereo viewing using > > shutter glasses. It came in three models 57, 65 and 73 inches. They > > have sockets for connection to computers, and resolutions up to > > 1280 x 1024 and 1920 x 1080. I do not know how much they cost. > > They were announced in North America, and I recollect that > > MItsubishi in the UK had no record of them > > > > I have always thought that using twin projectors was a better > > solution for viewing stereo when more than one person is involved. > > But projectors with native resolution of 1280 x 1024 (which I regard > > as a standard) are rather rare. > > > > Peter Bladon > > Interprobe Chemical Services > > Gallowhill House, Larch Avenue > > Lenzie, Kirkintilloch > > Glasgow G66 4HX > > > > >=20 >=20 >=20 > -=3Dhis is automatically added to each message by the mailing script = =3D > To recover the email address of the author of the message, please = change>=20>=20>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 >=20 >=20 >=20 From owner-chemistry@ccl.net Tue Apr 21 13:04:00 2009 From: "Pedro Derosa pderosa_-_latech.edu" To: CCL Subject: CCL: Gap HOMO LUMO Message-Id: <-39129-090421113036-17435-ADPZSnZBydNLOQx1ls+izg^-^server.ccl.net> X-Original-From: "Pedro Derosa" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 21 Apr 2009 09:47:56 -0500 MIME-Version: 1.0 Sent to CCL by: "Pedro Derosa" [pderosa%%latech.edu] You do not need TD to determine HLG, but you can get it from the output, just look for the molecular orbitals' energies and take the different between the HOMO and the LUMO -----Original Message----- > From: owner-chemistry+pderosa==latech.edu(-)ccl.net [mailto:owner-chemistry+pderosa==latech.edu(-)ccl.net] On Behalf Of med mohamed medmaatallah|a|yahoo.fr Sent: Tuesday, April 21, 2009 6:40 AM To: Derosa, Pedro Subject: CCL: Gap HOMO LUMO Sent to CCL by: "med mohamed" [medmaatallah[a]yahoo.fr] how to determine the gap Homo Lumo by the TD method.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Apr 21 14:54:01 2009 From: "Yong Yan Yan yyan!=!tulane.edu" To: CCL Subject: CCL: grid defaulting to unpruned value Message-Id: <-39130-090421145316-6069-+bQAcghonfJT77YdtW2wWw]*[server.ccl.net> X-Original-From: "Yong Yan Yan" Date: Tue, 21 Apr 2009 14:53:12 -0400 Sent to CCL by: "Yong Yan Yan" [yyan+*+tulane.edu] Hi All; When I try to Geometry optimize a tungsten (W atomic number 74) compound by webmo, the job can not run and its output file like this "Defaulting to unpruned grid for atomic number 74" I have actually checked the archives of CCL regarding the similar question, but I still do not know how to change the grid of DFT in webmo. Thank you very much for your help! Yong Yan tulan university yyan^^^tulane.edu From owner-chemistry@ccl.net Tue Apr 21 15:48:01 2009 From: "James G Prudhomme jprudhomme%x%healthtech.com" To: CCL Subject: CCL: Structure-Based Drug Design Conference - Register by Friday! Message-Id: <-39131-090421154229-31391-IvAJbr+Q0jbpCp5LDjYSvA=server.ccl.net> X-Original-From: "James G Prudhomme" Date: Tue, 21 Apr 2009 15:42:25 -0400 Sent to CCL by: "James G Prudhomme" [jprudhomme.:.healthtech.com] ***Advanced Registration Discounts End May 1st*** CHIs Structure-Based Drug Design: Sophisticated Approaches to Drug Discovery June 4-5, 2009 Royal Sonesta Hotel - Cambridge, Massachusetts www.healthtech.com/SBD Topics of discussion include: - Target Structure-Guided Drug Discovery - Feeding SBDD with Biochemical and Biophysical Information - Ligand-Based Predictions Applied to Drug Design - SBDD and Computational Chemistry Methods: A Marriage of Innovation - SBDD of Pharmacological Chaperons Distinguished Faculty: Alex Aronov, Ph.D., Vertex Pharmaceuticals, Inc. Xavier Barril, Ph.D. , ICREA Research Universitat de Barcelona Alex Burgin, Ph.D., deCODE Biostructures Miles Congreve, Ph.D., Heptares Therapeutics Ltd. Jos Duca, Ph.D., Schering Plough Research Institute Stefan Geschwindner, Ph.D., AstraZeneca R&D Mlndal Ajay N. Jain, Ph.D., University of California, San Francisco Paul Labute, Ph.D., Computing Group (CCG) Dr. Richard J. Law, Evotec AG Brian B. Masek, Ph.D., Tripos International Mark Murcko, Ph.D., Vertex Pharmaceuticals, Inc. Sander Nabuurs, Ph.D., Radboud University Nijmegen Enrico O. Purisima, Ph.D., National Research Council of Canada Dagmar Ringe, Ph.D., Brandeis University Suo-Bao Rong, Ph.D., Pfizer Global R&D Tomi Sawyer, Ph.D., AILERON Therapeutics; Editor-in-Chief, Chemical Biology & Drug Design Andrew D. Scott, Ph.D., Pfizer Global Research and Development Suresh Singh, Ph.D., Vitae Pharmaceuticals Raymond C. Stevens, Scripps Research Institute Gergely Toth, Ph.D., Elan Pharmaceuticals Marcel Verdonk, Ph.D., Astex Therapeutics, Ltd. Markus Wagener, Ph.D., Schering-Plough Research Institute W. Patrick Walters, Ph.D., Vertex Pharmaceuticals, Inc. Plus! Pre-Conference Workshop, Wednesday, June 3 Designing Kinase Inhibitors* Topics Discussed: - Challenges of Crystal Structures - X-Ray Crystallography - Target Immobilized NMR Screening *Separate registration is required. Arrive early to attend... Protein Kinase Targets Conference June 1-3 Interested in Presenting a Poster? CHI welcomes you to share your research by displaying a poster in front of an international delegation. Poster abstracts are due May 7, 2009. Interested in Sponsorships and Exhibit Opportunities? Contact: Katelin Fitzgerald Manager, Business Development Tel: 781-972-5458 E-mail: kfitzgerald#%#healthtech.com Special Pricing is Available to Attend Both the Structure-Based Drug Design and Protein Kinase Conferences. Learn more , register and submit a poster abstract at www.healthtech.com/SBD Otherwise, call CHI at 781-972-5400.