From owner-chemistry@ccl.net Tue Mar 31 14:07:00 2020 From: "Igors Mihailovs igorsm__cfi.lu.lv" To: CCL Subject: CCL:G: Search did not lower the energy significantly. No lower point Message-Id: <-54016-200331111527-26650-39RcO7Qaoy55e1JU07SZog,+,server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------72B07F517CF5DBC46B3222FC" Date: Tue, 31 Mar 2020 18:15:13 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm#cfi.lu.lv] This is a multi-part message in MIME format. --------------72B07F517CF5DBC46B3222FC Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Hi everyone, Dear Ahmed, Changing integration grid surely does make Your calculation not really comparable with Your other calculations. If You are not using Gaussian 16, this is Your case (as Paul Fleurat-Lessard stated, UltraFine is default in Gaussian 16 but not in Gaussian 09). Adding XQC or YQC does not affect comparability of the results. I am not sure about changing the Acc2E value... Also, I think what Paul wanted is that You clarify what is between the line "Nuclear repulsion after empirical dispersion term =" and the end of file. Is there something except for lines like: "Search did not lower the energy significantly", or "No lower point found -- try reversing direction", or "Restarting incremental Fock formation", or "Minimum is close to point"? Also, in some 8-years-old thread Heribert Reis suggested adding SCF=NoIncFock and that sometimes adding NoSymm helps (probably because of the lack for orientation invariance for small grids).[http://www.ccl.net/cgi-bin/ccl/message-new?2012+02+27+002] Dear Paul, I thought the message "Search did not lower the energy significantly. "  is indicative of [scaled] steepest descent. Am I wrong? With respect, Igors On 27.03.20 13:21, AHMED AMINE ahmedamine01012020++gmail.com wrote: > Thank you .I will try, if it works in the end I would have > calculations which converged without additional option just with polar > pop = full, for others with scf = xqc or yqc  in addition and the last > with Integral=(Acc2E=12,Grid=UltraFine) > does it affect the comparison of NLO results from different calculations > Rsspect > > Le jeu. 26 mars 2020 à 23:33, Paul Fleurat-Lessard > Paul.Fleurat-Lessard*_*u-bourgogne.fr > > a écrit : > > > Sent to CCL by: "Paul  Fleurat-Lessard" [Paul.Fleurat-Lessard _ > u-bourgogne.fr ] > > Hi, > > What version of Gaussian are you using ? > > As this has been already suggested, in Gaussian09, the default > grid might be > too small for M062X with your 'large' basis set. > > Try to add Integral=(Acc2E=12,Grid=UltraFine) in your input file. > > These are the default values for Gaussian16 now. So if you are using > Gaussian16, you have to try something else > > Also, you gave us the evolution of the energy: do you enter the QC > procedure > for some cycles? > > Regards > > Paul. > > Le 23/03/2020  15:01, ahmed amine ahmedamine01012020/agmail.com > a crit : > > Sent to CCL by: "ahmed   amine" [ahmedamine01012020:_:gmail.com > ] > > Hi ccl subsribers > > How to do if scf=xqc dont resolve a convergence problem for > > > > #p m062x/aug-cc-pvdz geom=connectivity scf= xqc polar pop=full > > #p wB97XD/aug-cc-pvdz geom=connectivity scf=xqc polar pop=full > > > > My molecule is C22H22N3O2S2 > > > > the variation of E is like: > >   E= -1847.42077543512     Delta-E=       -0.252989203484 > Rises=F Damp=T > >   E= -1847.65569388914     Delta-E=       -0.234918454021 > Rises=F Damp=F > >   E= -1847.70195253862     Delta-E=       -0.046258649472 > Rises=F Damp=F > >   E= -1847.70911096231     Delta-E=       -0.007158423694 > Rises=F Damp=F > >   E= -1847.70957963744     Delta-E=       -0.000468675128 > Rises=F Damp=F > >   E= -1847.70968741639     Delta-E=       -0.000107778956 > Rises=F Damp=F > >   E= -1847.70970978782     Delta-E=       -0.000022371431 > Rises=F Damp=F > >   E= -1847.70971399648     Delta-E=       -0.000004208660 > Rises=F Damp=F > >   E= -1847.70971497056     Delta-E=       -0.000000974075 > Rises=F Damp=F > >   E= -1847.70971515617     Delta-E=       -0.000000185606 > Rises=F Damp=F > >   E= -1847.70971518140     Delta-E=       -0.000000025235 > Rises=F Damp=F > >   E= -1847.70971518482     Delta-E=       -0.000000003422 > Rises=F Damp=F > >   E= -1847.70971518576     Delta-E=       -0.000000000939 > Rises=F Damp=F > >   E= -1847.70971518624     Delta-E=       -0.000000000479 > Rises=F Damp=F > >   E= -1847.70971518664     Delta-E=       -0.000000000400 > Rises=F Damp=F > >   E= -1847.70971518695     Delta-E=       -0.000000000305 > Rises=F Damp=F > >   E= -1847.70971518533     Delta-E=        0.000000001612 > Rises=F Damp=F > >   E= -1847.70971517951     Delta-E=        0.000000005826 > Rises=F Damp=F > >   E= -1847.70971518071     Delta-E=       -0.000000001202 > Rises=F Damp=F > >   E= -1847.70971524143     Delta-E=       -0.000000060718 > Rises=F Damp=F > >   E= -1847.70971524141     Delta-E=        0.000000000021 > Rises=F Damp=F > >   E= -1847.70971524178     Delta-E=       -0.000000000368 > Rises=F Damp=F > >   E= -1847.70971524122     Delta-E=        0.000000000551 > Rises=F Damp=F > >   E= -1847.70971524114     Delta-E=        0.000000000081 > Rises=F Damp=F > >   E= -1847.70971524170     Delta-E=       -0.000000000559 > Rises=F Damp=F > >   E= -1847.70971524107     Delta-E=        0.000000000632 > Rises=F Damp=F > >   E= -1847.70971524061     Delta-E=        0.000000000457 > Rises=F Damp=F > >   E= -1847.70971524305     Delta-E=       -0.000000002434 > Rises=F Damp=F > >   E= -1847.70971524208     Delta-E=        0.000000000967 > Rises=F Damp=F > >   E= -1847.70971524795     Delta-E=       -0.000000005869 > Rises=F Damp=F > >   E= -1847.70971525092     Delta-E=       -0.000000002970 > Rises=F Damp=F > >   E= -1847.70971525254     Delta-E=       -0.000000001618 > Rises=F Damp=F > >   E= -1847.70971525093     Delta-E=        0.000000001604 > Rises=F Damp=F > >   E= -1847.70971524227     Delta-E=        0.000000008662 > Rises=F Damp=F > >   E= -1847.70971523601     Delta-E=        0.000000006261 > Rises=F Damp=F > >   E= -1847.70971523406     Delta-E=        0.000000001952 > Rises=F Damp=F > >   E= -1847.70971523210     Delta-E=        0.000000001955 > Rises=F Damp=F > >   E= -1847.70971523132     Delta-E=        0.000000000786 > Rises=F Damp=F > >   E= -1847.70971523025     Delta-E=        0.000000001062 > Rises=F Damp=F > >   E= -1847.70971524233     Delta-E=       -0.000000012080 > Rises=F Damp=F > >   E= -1847.70971524160     Delta-E=        0.000000000729 > Rises=F Damp=F > >   E= -1847.70971524200     Delta-E=       -0.000000000397 > Rises=F Damp=F > >   E= -1847.70971524186     Delta-E=        0.000000000146 > Rises=F Damp=F > >   E= -1847.70971524268     Delta-E=       -0.000000000822 > Rises=F Damp=F > >   E= -1847.70971524250     Delta-E=        0.000000000180 > Rises=F Damp=F > >   E= -1847.70971524413     Delta-E=       -0.000000001630 > Rises=F Damp=F > >   E= -1847.70971524502     Delta-E=       -0.000000000889 > Rises=F Damp=F > >   E= -1847.70971524451     Delta-E=        0.000000000509 > Rises=F Damp=F > >   E= -1847.70971524347     Delta-E=        0.000000001042 > Rises=F Damp=F > >   E= -1847.70971524334     Delta-E=        0.000000000127 > Rises=F Damp=F > >   E= -1847.70971524333     Delta-E=        0.000000000005 > Rises=F Damp=F > >   E= -1847.70971524370     Delta-E=       -0.000000000368 > Rises=F Damp=F > >   E= -1847.70971524873     Delta-E=       -0.000000005031 > Rises=F Damp=F > >   E= -1847.70971524715     Delta-E=        0.000000001589 > Rises=F Damp=F > >   E= -1847.70971524865     Delta-E=       -0.000000001509 > Rises=F Damp=F > >   E= -1847.70971525247     Delta-E=       -0.000000003811 > Rises=F Damp=F > >   E= -1847.70971524913     Delta-E=        0.000000003336 > Rises=F Damp=F > >   E= -1847.70971524841     Delta-E=        0.000000000716 > Rises=F Damp=F > >   E= -1847.70971524741     Delta-E=        0.000000001005 > Rises=F Damp=F > >   E= -1847.70971524134     Delta-E=        0.000000006068 > Rises=F Damp=F > >   E= -1847.70971524172     Delta-E=       -0.000000000377 > Rises=F Damp=F > >   E= -1847.70971524207     Delta-E=       -0.000000000357 > Rises=F Damp=F > >   E= -1847.70971524227     Delta-E=       -0.000000000196 > Rises=F Damp=F > >   E= -1847.70971524211     Delta-E=        0.000000000164 > Rises=F Damp=F > >   E= -1847.70971524198     Delta-E=        0.000000000127 > Rises=F Damp=F > >   E= -1847.70971524130     Delta-E=        0.000000000674 > Rises=F Damp=F > >   E= -1847.70971524132     Delta-E=       -0.000000000015 > Rises=F Damp=F > >   E= -1847.70971524132     Delta-E=        0.000000000004 > Rises=F Damp=F > >   E= -1847.70971524161     Delta-E=       -0.000000000296 > Rises=F Damp=F > >   E= -1847.70971524209     Delta-E=       -0.000000000481 > Rises=F Damp=F > >   E= -1847.70971524294     Delta-E=       -0.000000000848 > Rises=F Damp=F > >   E= -1847.70971524103     Delta-E=        0.000000001907 > Rises=F Damp=F > >   E= -1847.70971524196     Delta-E=       -0.000000000923 > Rises=F Damp=F > >   E= -1847.70971524150     Delta-E=        0.000000000455 > Rises=F Damp=F > >   E= -1847.70971524267     Delta-E=       -0.000000001165 > Rises=F Damp=F > >   E= -1847.70971524265     Delta-E=        0.000000000019 > Rises=F Damp=F > >   E= -1847.70971524165     Delta-E=        0.000000000997 > Rises=F Damp=F > >   E= -1847.70971524116     Delta-E=        0.000000000491 > Rises=F Damp=F > >   E= -1847.70971524151     Delta-E=       -0.000000000351 > Rises=F Damp=F > >   E= -1847.70971524190     Delta-E=       -0.000000000389 > Rises=F Damp=F > >   E= -1847.70971524198     Delta-E=       -0.000000000084 > Rises=F Damp=F > >   E= -1847.70971524186     Delta-E=        0.000000000124 > Rises=F Damp=F > >   E= -1847.70971524194     Delta-E=       -0.000000000079 > Rises=F Damp=F > >   E= -1847.70971524168     Delta-E=        0.000000000259 > Rises=F Damp=F > >   E= -1847.70971524098     Delta-E=        0.000000000701 > Rises=F Damp=F > >   E= -1847.70971524098     Delta-E=       -0.000000000005 > Rises=F Damp=F > >   E= -1847.70971524171     Delta-E=       -0.000000000729 > Rises=F Damp=F > >   E= -1847.70971524223     Delta-E=       -0.000000000514 > Rises=F Damp=F > >   E= -1847.70971524179     Delta-E=        0.000000000439 > Rises=F Damp=F > >   E= -1847.70971524147     Delta-E=        0.000000000320 > Rises=F Damp=F > >   E= -1847.70971524029     Delta-E=        0.000000001182 > Rises=F Damp=F > >   E= -1847.70971524135     Delta-E=       -0.000000001069 > Rises=F Damp=F > >   E= -1847.70971524259     Delta-E=       -0.000000001233 > Rises=F Damp=F > >   E= -1847.70971524121     Delta-E=        0.000000001376 > Rises=F Damp=F > >   E= -1847.70971524117     Delta-E=        0.000000000042 > Rises=F Damp=F > >   E= -1847.70971524207     Delta-E=       -0.000000000897 > Rises=F Damp=F > > > > thank's in advance> > > > -- > Fleurat-Lessard Paul,      Professor     Universite Bourgogne > Franche Comte > tel: 03 80 39 37 20              > e-mail:Paul.Fleurat-Lessard,u-bourgogne.fr >  ICMUB,         9 avenue Alain Savary - BP 47870 21078 DIJON Cedex > - FRANCE > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY-*-ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST-*-ccl.net > or use> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > -- With best wishes, Igors Mihailovs Laboratory of Organic Materials Institute of Solid State Physics University of Latvia --------------72B07F517CF5DBC46B3222FC Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Hi everyone,

Dear Ahmed,
Changing integration grid surely does make Your calculation not really comparable with Your other calculations. If You are not using Gaussian 16, this is Your case (as Paul Fleurat-Lessard stated, UltraFine is default in Gaussian 16 but not in Gaussian 09). Adding XQC or YQC does not affect comparability of the results. I am not sure about changing the Acc2E value...

Also, I think what Paul wanted is that You clarify what is between the line "Nuclear repulsion after empirical dispersion term =" and the end of file. Is there something except for lines like: "Search did not lower the energy significantly", or "No lower point found -- try reversing direction", or "Restarting incremental Fock formation", or "Minimum is close to point"?

Also, in some 8-years-old thread Heribert Reis suggested adding SCF=NoIncFock and that sometimes adding NoSymm helps (probably because of the lack for orientation invariance for small grids).[http://www.ccl.net/cgi-bin/ccl/message-new?2012+02+27+002]

Dear Paul,
I thought the message "Search did not lower the energy significantly. "  is indicative of [scaled] steepest descent. Am I wrong?

With respect,
Igors

On 27.03.20 13:21, AHMED AMINE ahmedamine01012020++gmail.com wrote:
Thank you . I will try, if it works in the end I would have calculations which converged without additional option just with polar pop = full, for others with scf = xqc or yqc  in addition and the last with Integral=(Acc2E=12,Grid=UltraFine)
does it affect the comparison of NLO results from different calculations
Rsspect

Le jeu. 26 mars 2020 à 23:33, Paul Fleurat-Lessard Paul.Fleurat-Lessard*_*u-bourgogne.fr <owner-chemistry-*-ccl.net> a écrit :

Sent to CCL by: "Paul  Fleurat-Lessard" [Paul.Fleurat-Lessard _ u-bourgogne.fr]

Hi,

What version of Gaussian are you using ?

As this has been already suggested, in Gaussian09, the default grid might be
too small for M062X with your 'large' basis set.

Try to add Integral=(Acc2E=12,Grid=UltraFine) in your input file.

These are the default values for Gaussian16 now. So if you are using
Gaussian16, you have to try something else

Also, you gave us the evolution of the energy: do you enter the QC procedure
for some cycles?

Regards

Paul.

Le 23/03/2020  15:01, ahmed amine ahmedamine01012020/agmail.com a crit :
> Sent to CCL by: "ahmed   amine" [ahmedamine01012020:_:gmail.com]
> Hi ccl subsribers
> How to do if scf=xqc dont resolve a convergence problem for
>
> #p m062x/aug-cc-pvdz geom=connectivity scf= xqc polar pop=full
> #p wB97XD/aug-cc-pvdz geom=connectivity scf=xqc polar pop=full
>
> My molecule is C22H22N3O2S2
>
> the variation of E is like:
>   E= -1847.42077543512     Delta-E=       -0.252989203484 Rises=F Damp=T
>   E= -1847.65569388914     Delta-E=       -0.234918454021 Rises=F Damp=F
>   E= -1847.70195253862     Delta-E=       -0.046258649472 Rises=F Damp=F
>   E= -1847.70911096231     Delta-E=       -0.007158423694 Rises=F Damp=F
>   E= -1847.70957963744     Delta-E=       -0.000468675128 Rises=F Damp=F
>   E= -1847.70968741639     Delta-E=       -0.000107778956 Rises=F Damp=F
>   E= -1847.70970978782     Delta-E=       -0.000022371431 Rises=F Damp=F
>   E= -1847.70971399648     Delta-E=       -0.000004208660 Rises=F Damp=F
>   E= -1847.70971497056     Delta-E=       -0.000000974075 Rises=F Damp=F
>   E= -1847.70971515617     Delta-E=       -0.000000185606 Rises=F Damp=F
>   E= -1847.70971518140     Delta-E=       -0.000000025235 Rises=F Damp=F
>   E= -1847.70971518482     Delta-E=       -0.000000003422 Rises=F Damp=F
>   E= -1847.70971518576     Delta-E=       -0.000000000939 Rises=F Damp=F
>   E= -1847.70971518624     Delta-E=       -0.000000000479 Rises=F Damp=F
>   E= -1847.70971518664     Delta-E=       -0.000000000400 Rises=F Damp=F
>   E= -1847.70971518695     Delta-E=       -0.000000000305 Rises=F Damp=F
>   E= -1847.70971518533     Delta-E=        0.000000001612 Rises=F Damp=F
>   E= -1847.70971517951     Delta-E=        0.000000005826 Rises=F Damp=F
>   E= -1847.70971518071     Delta-E=       -0.000000001202 Rises=F Damp=F
>   E= -1847.70971524143     Delta-E=       -0.000000060718 Rises=F Damp=F
>   E= -1847.70971524141     Delta-E=        0.000000000021 Rises=F Damp=F
>   E= -1847.70971524178     Delta-E=       -0.000000000368 Rises=F Damp=F
>   E= -1847.70971524122     Delta-E=        0.000000000551 Rises=F Damp=F
>   E= -1847.70971524114     Delta-E=        0.000000000081 Rises=F Damp=F
>   E= -1847.70971524170     Delta-E=       -0.000000000559 Rises=F Damp=F
>   E= -1847.70971524107     Delta-E=        0.000000000632 Rises=F Damp=F
>   E= -1847.70971524061     Delta-E=        0.000000000457 Rises=F Damp=F
>   E= -1847.70971524305     Delta-E=       -0.000000002434 Rises=F Damp=F
>   E= -1847.70971524208     Delta-E=        0.000000000967 Rises=F Damp=F
>   E= -1847.70971524795     Delta-E=       -0.000000005869 Rises=F Damp=F
>   E= -1847.70971525092     Delta-E=       -0.000000002970 Rises=F Damp=F
>   E= -1847.70971525254     Delta-E=       -0.000000001618 Rises=F Damp=F
>   E= -1847.70971525093     Delta-E=        0.000000001604 Rises=F Damp=F
>   E= -1847.70971524227     Delta-E=        0.000000008662 Rises=F Damp=F
>   E= -1847.70971523601     Delta-E=        0.000000006261 Rises=F Damp=F
>   E= -1847.70971523406     Delta-E=        0.000000001952 Rises=F Damp=F
>   E= -1847.70971523210     Delta-E=        0.000000001955 Rises=F Damp=F
>   E= -1847.70971523132     Delta-E=        0.000000000786 Rises=F Damp=F
>   E= -1847.70971523025     Delta-E=        0.000000001062 Rises=F Damp=F
>   E= -1847.70971524233     Delta-E=       -0.000000012080 Rises=F Damp=F
>   E= -1847.70971524160     Delta-E=        0.000000000729 Rises=F Damp=F
>   E= -1847.70971524200     Delta-E=       -0.000000000397 Rises=F Damp=F
>   E= -1847.70971524186     Delta-E=        0.000000000146 Rises=F Damp=F
>   E= -1847.70971524268     Delta-E=       -0.000000000822 Rises=F Damp=F
>   E= -1847.70971524250     Delta-E=        0.000000000180 Rises=F Damp=F
>   E= -1847.70971524413     Delta-E=       -0.000000001630 Rises=F Damp=F
>   E= -1847.70971524502     Delta-E=       -0.000000000889 Rises=F Damp=F
>   E= -1847.70971524451     Delta-E=        0.000000000509 Rises=F Damp=F
>   E= -1847.70971524347     Delta-E=        0.000000001042 Rises=F Damp=F
>   E= -1847.70971524334     Delta-E=        0.000000000127 Rises=F Damp=F
>   E= -1847.70971524333     Delta-E=        0.000000000005 Rises=F Damp=F
>   E= -1847.70971524370     Delta-E=       -0.000000000368 Rises=F Damp=F
>   E= -1847.70971524873     Delta-E=       -0.000000005031 Rises=F Damp=F
>   E= -1847.70971524715     Delta-E=        0.000000001589 Rises=F Damp=F
>   E= -1847.70971524865     Delta-E=       -0.000000001509 Rises=F Damp=F
>   E= -1847.70971525247     Delta-E=       -0.000000003811 Rises=F Damp=F
>   E= -1847.70971524913     Delta-E=        0.000000003336 Rises=F Damp=F
>   E= -1847.70971524841     Delta-E=        0.000000000716 Rises=F Damp=F
>   E= -1847.70971524741     Delta-E=        0.000000001005 Rises=F Damp=F
>   E= -1847.70971524134     Delta-E=        0.000000006068 Rises=F Damp=F
>   E= -1847.70971524172     Delta-E=       -0.000000000377 Rises=F Damp=F
>   E= -1847.70971524207     Delta-E=       -0.000000000357 Rises=F Damp=F
>   E= -1847.70971524227     Delta-E=       -0.000000000196 Rises=F Damp=F
>   E= -1847.70971524211     Delta-E=        0.000000000164 Rises=F Damp=F
>   E= -1847.70971524198     Delta-E=        0.000000000127 Rises=F Damp=F
>   E= -1847.70971524130     Delta-E=        0.000000000674 Rises=F Damp=F
>   E= -1847.70971524132     Delta-E=       -0.000000000015 Rises=F Damp=F
>   E= -1847.70971524132     Delta-E=        0.000000000004 Rises=F Damp=F
>   E= -1847.70971524161     Delta-E=       -0.000000000296 Rises=F Damp=F
>   E= -1847.70971524209     Delta-E=       -0.000000000481 Rises=F Damp=F
>   E= -1847.70971524294     Delta-E=       -0.000000000848 Rises=F Damp=F
>   E= -1847.70971524103     Delta-E=        0.000000001907 Rises=F Damp=F
>   E= -1847.70971524196     Delta-E=       -0.000000000923 Rises=F Damp=F
>   E= -1847.70971524150     Delta-E=        0.000000000455 Rises=F Damp=F
>   E= -1847.70971524267     Delta-E=       -0.000000001165 Rises=F Damp=F
>   E= -1847.70971524265     Delta-E=        0.000000000019 Rises=F Damp=F
>   E= -1847.70971524165     Delta-E=        0.000000000997 Rises=F Damp=F
>   E= -1847.70971524116     Delta-E=        0.000000000491 Rises=F Damp=F
>   E= -1847.70971524151     Delta-E=       -0.000000000351 Rises=F Damp=F
>   E= -1847.70971524190     Delta-E=       -0.000000000389 Rises=F Damp=F
>   E= -1847.70971524198     Delta-E=       -0.000000000084 Rises=F Damp=F
>   E= -1847.70971524186     Delta-E=        0.000000000124 Rises=F Damp=F
>   E= -1847.70971524194     Delta-E=       -0.000000000079 Rises=F Damp=F
>   E= -1847.70971524168     Delta-E=        0.000000000259 Rises=F Damp=F
>   E= -1847.70971524098     Delta-E=        0.000000000701 Rises=F Damp=F
>   E= -1847.70971524098     Delta-E=       -0.000000000005 Rises=F Damp=F
>   E= -1847.70971524171     Delta-E=       -0.000000000729 Rises=F Damp=F
>   E= -1847.70971524223     Delta-E=       -0.000000000514 Rises=F Damp=F
>   E= -1847.70971524179     Delta-E=        0.000000000439 Rises=F Damp=F
>   E= -1847.70971524147     Delta-E=        0.000000000320 Rises=F Damp=F
>   E= -1847.70971524029     Delta-E=        0.000000001182 Rises=F Damp=F
>   E= -1847.70971524135     Delta-E=       -0.000000001069 Rises=F Damp=F
>   E= -1847.70971524259     Delta-E=       -0.000000001233 Rises=F Damp=F
>   E= -1847.70971524121     Delta-E=        0.000000001376 Rises=F Damp=F
>   E= -1847.70971524117     Delta-E=        0.000000000042 Rises=F Damp=F
>   E= -1847.70971524207     Delta-E=       -0.000000000897 Rises=F Damp=F
>
> thank's in advance>
>
--
Fleurat-Lessard Paul,      Professor     Universite Bourgogne Franche Comte
tel: 03 80 39 37 20              e-mail:Paul.Fleurat-Lessard,u-bourgogne.fr
 ICMUB,         9 avenue Alain Savary - BP 47870 21078 DIJON Cedex - FRANCE



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-- 
With best wishes,
Igors Mihailovs
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
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