From owner-chemistry@ccl.net Mon Mar 22 03:16:00 2010 From: "Farhan Pasha pashafa!=!yahoo.co.in" To: CCL Subject: CCL: negative eigen value for virtual orbital reg Message-Id: <-41502-100321031450-21358-zx73J/9iNTKeB127QqyPhA\a/server.ccl.net> X-Original-From: Farhan Pasha Content-Type: multipart/alternative; boundary="0-494911265-1269152073=:60061" Date: Sun, 21 Mar 2010 11:44:33 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Farhan Pasha [pashafa__yahoo.co.in] --0-494911265-1269152073=:60061 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello To be sure for minimization just do frequency calc. If all is positive and = in a decreasing manner. If you have a metal in your system then try other m= ultiplicity than 1. I hope you will solve your problem. Have a=A0 nice day Correspondence Address =0ADr. Syed Farhan Ahmad Pasha --- On Sun, 21/3/10, Rajagopala Reddy Seelam rajagopalaseelam^^^gmail.com <= owner-chemistry#,#ccl.net> wrote: > From: Rajagopala Reddy Seelam rajagopalaseelam^^^gmail.com Subject: CCL: negative eigen value for virtual orbital reg To: "Pasha, Frahan Ahmad " Date: Sunday, 21 March, 2010, 9:09 AM Sent to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam(~)gmail.com] Dear CCL members, Can a virtual(unoccupied) orbital have negative eigen value.Generally occup= ied=20 orbitals have negative eigen value and unoccupied orbitals have positive ei= gen=20 values.If we get any negative eigen values for unoccupied orbitals was that= =20 mean optimization not done correctly.Can any one of you please clarify my= =20 doubt. Thank you so much Regards, Rajagopala Reddy -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A Your Mail works best with the New Yahoo Optimized IE8. Get i= t NOW! http://downloads.yahoo.com/in/internetexplorer/ --0-494911265-1269152073=:60061 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello

To be sure for minimization just= do frequency calc. If all is positive and in a decreasing manner. If you h= ave a metal in your system then try other multiplicity than 1. I hope you w= ill solve your problem.
Have a  nice day

Correspondence Addr= ess
=0ADr. Syed Farhan Ahmad Pasha

--- On Sun, 21/3/10, Rajago= pala Reddy Seelam rajagopalaseelam^^^gmail.com <owner-chemistry#,#ccl.n= et> wrote:

From: Rajagopala Redd= y Seelam rajagopalaseelam^^^gmail.com <owner-chemistry#,#ccl.net>
Su= bject: CCL: negative eigen value for virtual orbital reg
To: "Pasha, Fra= han Ahmad " <pashafa#,#yahoo.co.in>
Date: Sunday, 21 March, = 2010, 9:09 AM


Sent to CCL by: "Rajagopa= la Reddy Seelam" [rajagopalaseelam(~)gmail.com]
Dear CCL members,
Can a virtual(unoccupied) orbital have negative eigen value.Generally occu= pied
orbitals have negative eigen value and unoccupied orbitals have po= sitive eigen
values.If we get any negative eigen values for unoccupied = orbitals was that
mean optimization not done correctly.Can any one of y= ou please clarify my
doubt.

Thank you so much

Regards,
R= ajagopala Reddy



-=3D This is automatically added to each mes= sage by the mailing script =3D-
To recover the email address of the auth= or of the message, please change
the strange characters on the top line = to the #,# sign. You can also
look up the X-Original-From: line in the mai= l header.

E-mail to subscribers: CHEMISTRY#,#ccl.net or u= se:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age

E-mail to administrators: CHEMISTRY= -REQUEST#,#ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
<= br
      http://www.ccl.net/chemi= stry/sub_unsub.shtml

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

Job= : http://www.ccl.net/= jobs
Conferences: http://server.ccl.net/chemistry/ann= ouncements/conferences/

Search Messages: http://www.ccl.ne= t/chemistry/searchccl/index.shtml

If your mail bounces from CCL = with 5.7.1 error, check:
      http://www.ccl.net/spammers.txt
=
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



=0A
= =0AYour Mail works best with the New Yahoo Optimized IE8. Get it NOW!. --0-494911265-1269152073=:60061-- From owner-chemistry@ccl.net Mon Mar 22 08:22:01 2010 From: "Vincent Vivien vincent]![eyesopen.com" To: CCL Subject: CCL:G: FINAL SCHEDULE - OpenEye EuroCUP IV - April 28-30 - Cologne, Germany Message-Id: <-41503-100322044249-5641-evYLETtAUjqSdCchaPhhzA\a/server.ccl.net> X-Original-From: "Vincent Vivien" Date: Mon, 22 Mar 2010 04:42:44 -0400 Sent to CCL by: "Vincent Vivien" [vincent+/-eyesopen.com] Dear Colleague, The final schedule for EuroCUP IV, OpenEye's 4th annual European science meeting, held this year in Bergisch-Gladbach (near Cologne) Germany on April 28-30, 2010, is now available. In addition to the 4 Main Sessions, we will have a half-day Toolkit Session where toolkit users will have the opportunity to share some of their work. A 2-day training course on Shape-based Virtual Screening will also be offered - see below for details. Abstract submissions for posters are still welcome until the -------------------------------------------------- Deadline for registration: Sunday March 28th, 2010 -------------------------------------------------- Please note that you do NOT need to be a customer of OpenEye to participate! ---------------------------------------------------------------------------- - Program details (also appended below): http://www.eyesopen.com/about/events/cups-2010/eurocup4-program-details.html - Registration: http://www.eyesopen.com/forms/eurocup4_reg.html As always, except for the training, there is NO registration cost for the meeting. Attendees need only cover travel and accommodation. We very much hope you will be able to join us in Bergisch-Gladbach! With kind regards, Vincent Vivien vincent[*]eyesopen.com ---------------- GENERAL SCHEDULE ---------------- - Mon & Tue, April 26-27th (9:00 - 18:00): Training on Shape-Based Virtual Screening (requires additional registration) - Wed, April 28th (9:00 - 12:30): Toolkit Session (Optional technical session for delegates interested in OpenEye Toolkits) - Wed, April 28th (15:00) to Fri, April 30th (12:00) EuroCUP IV Main Sessions (Main conference) --------------------------------------------- PROGRAM DETAILS FOR TOOLKIT AND MAIN SESSIONS --------------------------------------------- Wednesday, April 28th, 2010 --------------------------- Session 0: OpenEye Toolkits (Optional technical session / 9:00 - 12:30) --------------------------- - Phillip Sawunyama, OpenEye, USA - "11 Toolkits. What Can You Do With Them?" - Dave Cosgrove, AstraZeneca, UK - "Using the OEToolkits to Go Beyond the Pale" - Bob Tolbert, OpenEye, USA - "Better Depictions with Ogham" - Craig Bruce, AstraZeneca, UK - TBA - Andrew Dalke, Dalke Scientific, Sweden - "Dataflow vs. Scripting Languages" - Trevor Kramer, Vertex, USA - "OEChem MySQL Storage Engine" --------------------------------- Session 1: Shape & Electrostatics (16:00 - 19:00) --------------------------------- - Neil Hales, AstraZeneca (retired) and University of Manchester, UK - "Shape Up or Ship Out: Library Design in 3D" - Andreas Evers, Sanofi-Aventis, Germany - "Multiple Ligand Alignments by ROCS-based Similarity" - Frederico Nardi, Sanofi-Aventis, France - "Topological Reshuffling: A Geometrically Rationalized Me Too Approach" - Peter Taylor, AstraZeneca (retired), UK - "Triage for Tautomers: from Casualties to Computation" - Paul Hawkins, OpenEye, USA - "EON: I Cannot Tell You What It Is, You Have to See It for Yourself" -------------- Poster session -------------- Thursday, April 29th, 2010 --------------------------------- Session 2: Physics-based modeling (9:00 - 12:00) --------------------------------- - Jens Nielsen, University of Dublin, Ireland - "Calculating Electrostatic Energies in Proteins: Benchmarking on Multiple Types of Experimental Data" - Richard Law, Evotec, UK - "Use of FMO QM Calculations in Fragment-aided and Peptide Mimetic Based Drug Design" - F. Javier Luque, University of Barcelona, Spain - "Solvent Effects in Biomolecules: From First-Principles to Applications in Drug Discovery" - Stan Wlodek, OpenEye, USA - Can a Fast Estimate of Binding Entropy Be Accurate? - Holger Gohlke, University of Dsseldorf, Germany - "Neither Small nor Unimportant, Yet Overlooked: How Much Unbound Ligands Contribute to the Thermodynamic Inhibition profile of Thrombin Inhibitors" -------------------------------------------------- Session 3: Are proteins useful for drug discovery? (14:30 - 17:00) -------------------------------------------------- - Mike Word, OpenEye, USA - When Is PB Wrong, and What Can We Do About It? - Oliver Korb, CCDC, UK - "Ensemble Docking Revisited" - Mark McGann, OpenEye, USA - "Hybrid Docking" - Steve Muchmore, Abbott Laboratories, USA - "RocsDock II: Shape-Based Pose Generation Using Known Structures As Templates" -------------------- Castalian Allocution -------------------- - Jean-Louis Reymond, University of Berne, Switzerland - "Mining the Chemical Space for Drug Discovery" ----------------- Conference Dinner ----------------- Friday, April 30th, 2010 -------------------------------------- Session 4: Ligand-based modeling rules (9:00 - 12:00) -------------------------------------- - Hugo Kubinyi, BASF and University of Heidelberg (retired), Germany - "Scaffold Hopping - A Successful Design Strategy" - Daniel Warner, AstraZeneca, UK - "WizePairZ - A Novel Algorithm to Identify, Encode and Exploit Molecular Matched Pairs with Unspecified Cores in Medicinal Chemistry" - Jonas Bostrm, AstraZeneca, Sweden - "Exploiting the Amazon.com Feature People who boughtalso bought in Reagent Selection" - Jrgen Bajorath, University of Bonn, Germany - "Extracting SAR Rules from Compound Data" - Geoff Skillman, OpenEye, USA - "Exploring Local Shape Space with Fragment Replacement" ---------------------- ADDITIONAL INFORMATION ---------------------- Deadlines --------- - Poster submission deadline for student bursaries: March 24th, 2010 - Non-student poster submissions and registration deadline: March 28th, 2010 ----- Hotel ----- The location of the meeting and official hotel is the Schlosshotel Lerbach (http://www.schlosshotel-lerbach.com/en/home). You do NOT need to book the hotel yourself, OpenEye will make the reservation for you with the information you will provide in the registration form. ------ Travel ------ - Aim for Frankfurt (FRA). Then take a train (http://www.deutschebahn.com/site/bahn/en/start.html) to the main train station in Cologne (56-min ride). Booking Lufthansa flights to FRA allows you to get to Cologne's main train station (which has the airport code QKL) as a single "flight" ticket. A 25-min taxi ride then takes you to the hotel. - Aim for Bonn/Cologne (CGN) (http://www.koeln-bonn-airport.de/index.php). Then a 20-min taxi ride gets you to the hotel. -------------------------------------- Shape-Based Virtual Screening Training -------------------------------------- Virtual screening can be defined as any method that ranks a set of compounds by some score. In shape-based ligand-centric virtual screening, molecules are ranked on the basis of their similarity to a known active molecule in three-dimensional shape space, using atom-centered Gaussian functions to allow rapid maximization of molecular overlap. - Who should attend: This workshop is geared toward new or intermediate users. Medicinal chemists and experienced modelers who are making the transition to OpenEye Scientific Software applications will also find this workshop invaluable. - What you will learn: This is a hands-on workshop that focuses on good modeling practices and a step-by-step approach to ligand-based virtual screening. You will follow the standard virtual screening workflow and you will learn all the need-to-know stuff in a dynamic group setting. After you complete this workshop, you will be ready to tackle your own real-world ligand-based virtual screening problems. - OpenEye Software Applications Used: EON, FILTER, OMEGA (with FLIPPER), QUACPAC, ROCS, VIDA, VIVANT. ------------------ Costs and Payments ------------------ Except for the training, the cost only covers delegates' accommodation and full board. - Training on Shape-based Virtual Screening (2 nights / 2 days): 1100 USD (training registration fee) + 500 euros (accommodation and full board) - Toolkit Session (1 night / 0.5 day): 250 euros - Main EuroCUP IV Sessions (2 nights, 2 days): 550 euros Prepayment for the Shape-Based Virtual Screening training fee is required before the meeting. It can be made online by credit cards after verification from the EuroCUP organizers (vincent[*]eyesopen.com) that you are in the training session. Payments covering the Training accommodation, Toolkit session and Main EuroCUP III sessions will be made directly to the hotel upon checkout, together with any incidentals, unless prior arrangement has been made with EuroCUP organizers. Please see the registration form for details of what's included, as well as pricing options for local delegates. ----------------- Student Bursaries ----------------- A limited number of student bursaries are available for poster presentations. These will cover the costs associated with attendance to the Main EuroCUP IV Sessions, i.e. accommodation and full board. For consideration, please use the registration form to submit your poster abstract and use the comments field to precise that you are applying for a student bursary. From owner-chemistry@ccl.net Mon Mar 22 13:34:00 2010 From: "]~[yahoo.com" To: CCL Subject: CCL:G: G03:Dipole Moment Calculation Message-Id: <-41504-100322114042-2056-kgtxxxX9myGRbXrKFj90MA^server.ccl.net> X-Original-From: yahoo.com> Content-Type: multipart/alternative; boundary="0-917941680-1269269112=:72987" Date: Mon, 22 Mar 2010 07:45:12 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: _:yahoo.com] --0-917941680-1269269112=:72987 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello: Regarding this=0A example from Gaussian03 manual I have a=0A question. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D # RHF/STO-3G Opt=3DZ-Matrix Charge NoSymm =20 Water, STO-3G, point charges=20 0,1=20 O=20 H 1 R1=20 H 1 R2 2 A1=20 Variables:=20 R1=3D1.0=20 R2=3D1.0=20 A1=3D105.=20 2.0 2.0 2.0 1.2 =20 2.0 -2.0 2.0 1.1 =20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D In the output file I have: Point Charges: XYZ=3D 2.0000 2.0000 2.0000 Q=3D 1.2000 A=3D 0.0000 R=3D 0.= 0000 C=3D 0.0000 XYZ=3D 2.0000 -2.0000 2.0000 Q=3D 1.1000 A=3D 0.0000 R=3D 0.= 0000 C=3D 0.0000 Sum of input charges=3D 2.300000 Moments=3D 8.692740 0.377945 8.692740 Self energy of the charges =3D 0.1746284787 MM energy of the charges =3D 0.0000000000 Nuclear-Charge attraction =3D 3.5981154035 How the moments, self energy and Nuclear-Charge attraction have been computed and what are the units? I used simple electrostatic formulas but my results are different than that= of Gaussian output. (i.e using p(r) =3D =E2=88=91 qi di results in px=3D4.6 eA py=3D0.2 pz=3D4= .6 eA converting to Debye gives px=3D23 py=3D1 pz=3D23) Thanks for your help in advance. A.F. =0A=0A=0A --0-917941680-1269269112=:72987 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello:

Regarding this=0A example from = Gaussian03 manual I have a=0A question.
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
# RHF/STO-3G Opt=3DZ-Matrix Charge N=
oSymm
 

Water, STO-3G, point charges 

0,1 
O 
H 1 R1 
H 1 R2 2
 A1 <=
br>Variables: 
R1=3D1.0 
R2=3D1.0 
A1=3D105. 

2.0  2.0 2.0 =
1.2
 
2.0 -2.0 2.0 1.1
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

In the output file I have:
Point Charges:
 XYZ=3D=
    2.0000    2.0000    2.0000 Q=3D    1.2000 A=3D    0.0000 R=3D 0.0000 C=
=3D    0.0000
 XYZ=3D    2.0000   -2.0000    2.0000 Q=3D    1.1000 A=3D =
0.0000 R=3D    0.0000 C=3D    0.0000
 Sum of input charges=3D 2.300000 Moments=3D            8.692740            0.377945       8.692740
 Se=
lf energy of the charges =3D         0.1746284787
 MM   energy  of the charges =
=3D         0.0000000000<=
/span>
 Nuclear-Charge attraction  =3D  3.5981154035

How the moments, self energy =
and
 Nuclear-Charge attraction
have been computed and what are the un=
its?
I used simple electrostatic formulas but my results are different t=
han that of Gaussian output.
(i.e using p(r) =3D =E2=88=91 qi di results=
 in px=3D4.6 eA  py=3D0.2 pz=3D4.6 eA converting to Debye gives px=3D23 py=
=3D1 pz=3D23)

Thanks for your help in advance.
A.F.

=0A=0A --0-917941680-1269269112=:72987-- From owner-chemistry@ccl.net Mon Mar 22 17:25:01 2010 From: "Sanjay Bharathwaj computationalchemist-$-gmail.com" To: CCL Subject: CCL: Error - PM6 - G09 Message-Id: <-41505-100322164452-5914-/o+jTBLj4uZWCQoCcz5jMg() server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=0015174027a630a9bd0482695b1f Date: Mon, 22 Mar 2010 16:15:19 -0400 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist_._gmail.com] --0015174027a630a9bd0482695b1f Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Folks, I came with a problem, which is bothering me a lot. I am trying to optimize a system using PM6 (Semiempirical method) Hamiltonian. I gave the following keyword (just single point) # pm6 scf(maxcycle=10000) and i get the following error.(see below) However when i run the same geometry in B3lyp no error is found. could you please help me to fix this. Best regards, Sanjay ---------------------- Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=101090637. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= 6.57881359435214 Crem= 0.000D+00 Matrix for removal 3 Erem= 6.34628677742421 Crem= 0.000D+00 Matrix for removal 1 Erem= 4.94003472302734 Crem= 0.000D+00 Matrix for removal 1 Erem= 0.897917718036979 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.631840924218750 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.726975008594081 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.752844884442311 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.771933264627023 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.833856880890608 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.911426582542163 Crem= 0.000D+00 Matrix for removal 1 Erem=-0.960669360548991 Crem= 0.000D+00 Matrix for removal 1 Erem= -1.01751365805558 Crem= 0.000D+00 Matrix for removal 2 Erem= -1.04519031657037 Crem= 0.000D+00 Matrix for removal 3 Erem= -1.05597140671966 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -1.06140699114485 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 , ,* (keeps continuing)* , , Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176692582855 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09150839015138 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09163847321452 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09159089943432 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176744393312 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09152382786283 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09163734487561 Crem= 0.000D+00 Matrix for removal 19 Erem= -1.09159849577782 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1.09176958132935 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UPM6) = -1.09156206308 A.U. after **** cycles Convg = 0.2340D-03 -V/T = 0.9977 = 0.0000 = 0.0000 = 0.5000 = 2.8076 S= 1.2486 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.8076, after 4.1082 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/local/g09a01/g09/l502.exe at Mon Mar 22 16:01:58 2010. Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 (END) --------------------------------- -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --0015174027a630a9bd0482695b1f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCL Folks,

I came with a problem, which = is bothering me a lot.

I am trying to=A0optimize= =A0a system using PM6 (Semiempirical method)
Hamiltonian.

I gave the following keyword (just single point)
#= pm6 scf(maxcycle=3D10000)
and i get the following error.(see bel= ow)

However when i run the same geometry in B3lyp = no error
is found.=A0

could you please help me to= fix this.

Best regards,
Sanjay

----------------------
Requested conv= ergence on RMS density matrix=3D1.00D-08 within**** cycles.
=A0Requested convergence on MAX density matrix=3D1.00D-06.
= =A0Requested convergence on =A0 =A0 =A0 =A0 =A0 =A0 energy=3D1.00D-06.
=A0No special actions if energy rises.
=A0Overlap will be a= ssumed to be unity.
=A0Keep J ints in memory in canonical form, NReq=3D101090637.
=A0Rare condition: small coef for last iteration: =A00.000D+00
= =A0Rare condition: small coef for last iteration: =A00.000D+00
= =A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal =A01 Erem=3D =A06.57881359435214 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A03 Erem=3D =A06.34628677742421 = =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D =A04.94003472302734 =A0 =A0 Crem=3D= 0.000D+00
=A0Matrix for removal =A01 Erem=3D 0.897917718036979 = =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.63= 1840924218750 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.726975008594081 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A01 Erem=3D-0.752844884442311 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.77193= 3264627023 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.833856880890608 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A01 Erem=3D-0.911426582542163 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D-0.96066= 9360548991 =A0 =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A01 Erem=3D -1.01751365805558 =A0 =A0 Crem=3D 0= .000D+00
=A0Matrix for removal =A02 Erem=3D -1.04519031657037 =A0= =A0 Crem=3D 0.000D+00
=A0Matrix for removal =A03 Erem=3D -1.0559= 7140671966 =A0 =A0 Crem=3D 0.000D+00
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal =A01 Erem=3D -1.06140699114485 =A0 =A0 Crem=3D 0.0= 00D+00
=A0Rare condition: small coef for last iteration: =A00.000= D+00
,
, (keeps continuing)
,
,
=A0Rare condition: small coef for last iteration: =A00.000D+00
=A0Matrix for removal 19 Erem=3D -1.09176692582855 =A0 =A0 Crem=3D 0.000D+= 00
=A0Matrix for removal 19 Erem=3D -1.09150839015138 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09163847321452 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09159089943432 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09176744393312 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09152382786283 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09163734487561 =A0 =A0 Crem= =3D 0.000D+00
=A0Matrix for removal 19 Erem=3D -1.09159849577782 =A0 =A0 Crem=3D 0.000D+0= 0
=A0Rare condition: small coef for last iteration: =A00.000D+00<= /div>
=A0Matrix for removal 19 Erem=3D -1.09176958132935 =A0 =A0 Crem= =3D 0.000D+00
=A0>>>>>>>>>> Convergence criterion not met.<= /div>
=A0SCF Done: =A0E(UPM6) =3D =A0-1.09156206308 =A0 =A0 A.U. after = **** cycles
=A0=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.2340= D-03 =A0 =A0 =A0 =A0 =A0 =A0 -V/T =3D =A00.9977
=A0<Sx>=3D 0.0000 <Sy>=3D 0.0000 <Sz>=3D 0.5000 <= S**2>=3D 2.8076 S=3D 1.2486
=A0<L.S>=3D 0.000000000000E+= 00
=A0Annihilation of the first spin contaminant:
=A0S*= *2 before annihilation =A0 =A0 2.8076, =A0 after =A0 =A0 4.1082
=A0Convergence failure -- run terminated.
=A0Error terminati= on via Lnk1e in /usr/local/g09a01/g09/l502.exe at Mon Mar 22 16:01:58 2010.=
=A0Job cpu time: =A00 days =A00 hours 12 minutes 38.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 19 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01
(END)
<= div>
---------------------------------





--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendr= a Institute of Technology,
India.
--0015174027a630a9bd0482695b1f-- From owner-chemistry@ccl.net Mon Mar 22 20:16:00 2010 From: "Senthil Natesan sen.natesan++yahoo.com" To: CCL Subject: CCL: Essential books in computational chemistry (drug design): Compilation Message-Id: <-41506-100322160108-2690-kJWn53U4EtQKeaOM5hrX0A~!~server.ccl.net> X-Original-From: "Senthil Natesan" Date: Mon, 22 Mar 2010 16:01:04 -0400 Sent to CCL by: "Senthil Natesan" [sen.natesan{=}yahoo.com] Dear CCLers, Thank you everyone for your valuable suggestions on "Essential Books in Computational Chemistry". I have compiled (in no particular order) your recommendations below for reference. 1. Molecular Driving Forces: Statistical Thermodynamics in Chemistry, Physics, Biology, and Nanoscience Author(s) - Ken Dill, Sarina Bromberg ISBN: 9780815320517 2. Protein-Ligand Interactions Series: Methods and Principles in Medicinal Chemistry Editor(s): Prof. Dr. H.-J. Bhm, Prof. Dr. G. Schneider Series Editor(s): Prof. Dr. Raimund Mannhold, Prof. Dr. Hugo Kubinyi, Prof. Dr. Gerd Folkers Print ISBN: 9783527305216 3. Molecular Modeling: Principles and Applications Andrew Leach (second edition) Prentice Hall (April 9, 2001) ISBN: 978-0582382107 4. Molecular Modeling of Inorganic Compounds, 3rd Edition Peter Comba, Trevor W. Hambley, Bodo Martin ISBN: 978-3-527-31799-8 http://eu.wiley.com/WileyCDA/WileyTitle/productCd-3527317996,descCd-tableOfContents.html 5. Essentials of Computational Chemistry: Theories and Models Christopher J. Cramer ISBN: 978-0470091821 Wiley 2nd edition (2004) 6. Quantitative Drug Design: A critical introduction, Second Edition Yvonne C. Martin, ISBN: 9781420070996 Publication date: May 24, 2010 # of pages 392 For contents and other information go to http://www.crcpress.com/product/isbn/9781420070996 7. Drug Bioavailability: Estimation of solubililty, permeability, Absorption and Bioavailbility (Series: methods and principles in medicinal chemistry) 2004 Second, completely revised edition Han Van de Waterbeemd, Bernard Testa, Raimund Manhold, Hugo Kubinyi and Gerd Folkers ISBN: 978-3-527-32051-6 8. Drug Transporters: Molecular Characterization and Role in Drug Disposition Guofeng You, Marilyn E. Morris, Binghe Wang ISBN: 978-0-0471-78491-3, 897 pages, August 2007 (Wiley) 9. Drug membrane interactions (2003) Editor(s): Prof. Dr. Joachim K. Seydel, Prof. Dr. Michael Wiese Series Editor(s): Prof. Dr. Raimund Mannhold, Prof. Dr. Hugo Kubinyi, Prof. Dr. Gerd Folkers ISBN: 9783527304271 10. Pharmacokinetic Optimization in Drug Research (2002) Editor(s): Prof. Bernard Testa, Dr. Han van de Waterbeemd, Prof. Gerd Folkers, Prof. Richard Guy ISBN: 9783906390222 11. An Introduction to Cheminformatics Andrew R. Leach and V. J. Gillet ISBN: 978-1402062902 Springer