From owner-chemistry@ccl.net Tue May 17 03:36:01 2016 From: "Frank Neese frank.neese],[cec.mpg.de" To: CCL Subject: CCL: Error in Orca calculations "An error has occurred in the MDCI module" Message-Id: <-52208-160517033458-30025-S+PIY2peb25jZ1co16BHxA(a)server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15"; format=flowed Date: Tue, 17 May 2016 09:34:48 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [frank.neese[#]cec.mpg.de] Dear Mahmood, the best is to go to the ORCA forum as recommended by Jim Kress. We will need a copy of the output file to see where exactly the problem occured. The input file looks alright. Cheers, Frank Am 16.05.16 um 15:18 schrieb Ayyaz Mahmood Ayyazcmc[-]gmail.com: > Sent to CCL by: "Ayyaz Mahmood" [Ayyazcmc.:.gmail.com] > Hi Guys, > > I am running single point CCSD(T) calculations with aug-cc-pVQZ basis but > I get the following error "An error has occurred in the MDCI module". > Does anyone happened to resolve this. I would appreciate any help. > > Best > > The input file is > > # calculations for CCSD(T) methods on MP2/TZ geometries > ! CCSD(T) aug-cc-pVTZ TightSCF NoMOPrint printbasis > %maxcore 100000 > *xyz -1 1 > C -0.21219200 -0.31692600 0.00000900 > H -0.70903600 0.64657000 -0.00000300 > H -0.45251800 -0.87534500 -0.89395000 > H -0.45251300 -0.87532000 0.89398500 > I 1.89439200 0.05184000 -0.00000100 > C -3.41210900 1.27930300 -0.00000900 > H -3.56727900 1.74502700 -0.95626100 > H -3.56727800 1.74504100 0.95623500 > N -3.14333600 -0.03837200 0.00000000 > O -2.99406300 -0.66494000 1.10554500 > O -2.99406400 -0.66495500 -1.10553600 > * > %basis > NewGTO I > S 9 > 1 5.546500E+03 1.560000E-04 > 2 8.382140E+02 9.860000E-04 > 3 1.821870E+02 2.792000E-03 > 4 3.121230E+01 -4.325100E-02 > 5 1.953140E+01 2.341340E-01 > 6 8.240990E+00 -7.509430E-01 > 7 2.194550E+00 8.829680E-01 > 8 1.109110E+00 4.620610E-01 > 9 8.106100E-02 1.102000E-03 > S 9 > 1 5.546500E+03 -7.300000E-05 > 2 8.382140E+02 -5.080000E-04 > 3 1.821870E+02 -1.158000E-03 > 4 3.121230E+01 1.219300E-02 > 5 1.953140E+01 -8.785400E-02 > 6 8.240990E+00 3.382000E-01 > 7 2.194550E+00 -5.765500E-01 > 8 1.109110E+00 -4.092980E-01 > 9 8.106100E-02 1.432310E-01 > S 1 > 1 3.746410E-01 1.0000000 > S 1 > 1 1.770800E-01 1.0000000 > S 1 > 1 1.001000E-01 1.0000000 > S 1 > 1 4.120000E-02 1.0000000 > P 9 > 1 1.889880E+02 5.850000E-04 > 2 2.128680E+01 3.692300E-02 > 3 1.003960E+01 -2.353240E-01 > 4 3.451800E+00 3.414830E-01 > 5 1.974560E+00 5.347880E-01 > 6 1.024200E+00 2.651410E-01 > 7 4.494370E-01 2.578700E-02 > 8 1.866480E-01 5.220000E-04 > 9 7.348100E-02 6.060000E-04 > P 9 > 1 1.889880E+02 -2.560000E-04 > 2 2.128680E+01 -1.168200E-02 > 3 1.003960E+01 8.319200E-02 > 4 3.451800E+00 -1.569700E-01 > 5 1.974560E+00 -2.245180E-01 > 6 1.024200E+00 -1.144510E-01 > 7 4.494370E-01 3.753560E-01 > 8 1.866480E-01 5.751360E-01 > 9 7.348100E-02 2.459170E-01 > P 1 > 1 5.981000E-01 1.0000000 > P 1 > 1 9.618000E-02 1.0000000 > P 1 > 1 3.590000E-02 1.0000000 > D 7 > 1 1.326620E+02 5.720000E-04 > 2 3.760540E+01 4.402000E-03 > 3 1.038910E+01 -4.092200E-02 > 4 6.490170E+00 9.966100E-02 > 5 3.454510E+00 3.226630E-01 > 6 1.844130E+00 4.003430E-01 > 7 9.624780E-01 2.683060E-01 > D 1 > 1 4.728530E-01 1.0000000 > D 1 > 1 1.932000E-01 1.0000000 > D 1 > 1 7.820000E-02 1.0000000 > F 1 > 1 4.064000E-01 1.0000000 > F 1 > 1 1.848000E-01 1.0000000 > end > NewECP I > N_core 28 > lmax g > s 3 > 1 40.03337600 49.98964900 2 > 2 17.30057600 281.00655600 2 > 3 8.85172000 61.41673900 2 > p 4 > 1 15.72014100 67.41623900 2 > 2 15.20822200 134.80769600 2 > 3 8.29418600 14.56654800 2 > 4 7.75394900 28.96842200 2 > d 4 > 1 13.81775100 35.53875600 2 > 2 13.58780500 53.33975900 2 > 3 6.94763000 9.71646600 2 > 4 6.96009900 14.97750000 2 > f 4 > 1 18.52295000 -20.17661800 2 > 2 18.25103500 -26.08807700 2 > 3 7.55790100 -0.22043400 2 > 4 7.59740400 -0.22164600 2 > g 1 > 1 1.00000000 0.00000000 2 > end > end> > -- ------------------------------------------------------------------------- Prof. Dr. Frank Neese - Director - Max-Planck Institute for Chemical Energy Conversion Stiftstr. 34-36 D-45470 Mülheim an der Ruhr Germany E-Mail: Frank.Neese/./cec.mpg.de ------------------------------------------------------------------------- From owner-chemistry@ccl.net Tue May 17 08:39:01 2016 From: "Daniel Morales Salazar danielmoralessalazar91- -gmail.com" To: CCL Subject: CCL:G: Not able to optimize structure - bisphosphole Message-Id: <-52209-160516163701-27284-0zP+G1D2KTJT42uy2NXoZw\a/server.ccl.net> X-Original-From: Daniel Morales Salazar Content-Type: multipart/alternative; boundary=001a113dee84b5b03b0532fb95c0 Date: Mon, 16 May 2016 22:36:53 +0200 MIME-Version: 1.0 Sent to CCL by: Daniel Morales Salazar [danielmoralessalazar91++gmail.com] --001a113dee84b5b03b0532fb95c0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I am sorry, I sent the -email while editing. Hello everybody, Thanks a lot for the replies. *Dear Dr. Layec*, I just realized that the only try that passed had the following input: # opt=3D(calcfc, loose, cartesian) pm6 nosymm scf=3Dqc *Dear Dr. Molt*, I am not sure if I understood your question correctly, but I believe tungsten is a singlet in these cases, the spin question, I am not sure but, should it be zero? I am not sure how to answer this question right about now (need to read my organometallics textbook! :)) By the way I forgot to mention on the original post that I am trying DFT methods as well but since they are taking so long to finish I started the semi-empirical calculations thinking they would be straight forward (oh was I wrong). For the DFT I am using a combination of basis sets combined with pseudo-core potentials for the tungsten C H O P S 0 6-311G** **** W 0 MWB **** W 0 ECP60MWB 5 60 Ultimately, it did not pass on time so I will restart from the last geometry soon. There were a couple of PM6 that did not finish on time on the interactive session so I do not know if I should restart them now that you said it was ambitious. I also thought about making the calculation with smaller atoms such as chromium and maybe changing the phenyl ligands for methyl groups, but being a "dimeric" structure, I do not want to obtain something completely different using smaller ligands. *Dear Dr. Shobe,* With the Amber it crashed immediately, but with the UFF it did go through some steps. When I search for Energy in the output I find: " Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag .....bunch of steps 2093 0 0 F T 1.61D+00 0.00009841 0.00001833 0.00009354 0.00002815 0.3068418 =3D=3D=3D=3D Energy=3D 0.306841771" Then, " Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.110212 0.001800 NO RMS Displacement 0.014639 0.001200 NO Predicted change in Energy=3D-1.662896D-05" Then, "Convergence limit is 0.750E-04 MaxStp=3D 10000 StMxLn=3D 3.00D-04 StpMin= =3D 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00017298 0.00001595 0.00017298 0.00001595 0.3068252 -+++ 2 0 0 F T 1.47D+00 0.00007243 0.00000955 0.00013885 0.00001595 0.3068252 =3D=3D=3D=3D Energy=3D 0.306825172 " Finally, " Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement NaN 0.001800 YES RMS Displacement NaN 0.001200 YES Predicted change in Energy=3D NaN" For the other UFF trial, there were more results for the Energy word, so I guess it went slightly better, I will just paste shorter versions starting > from the top of the output: "Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 0.00000000 0.8772618 =3D=3D=3D=3D Energy=3D 0.877261757 NIter=3D 0." " Energy=3D 0.849329056" " Energy=3D 0.813651610" " Energy=3D 0.771900194" "Energy=3D 0.724817194 " ..... " Energy=3D 0.623211212" " Energy=3D 0.612600532" Item Value Threshold Converged? Maximum Force 0.037731 0.000450 NO RMS Force 0.005556 0.000300 NO Maximum Displacement 0.051140 0.001800 NO RMS Displacement 0.007356 0.001200 NO Predicted change in Energy=3D-1.136353D-02 Optimization stopped. -- Number of steps exceeded, NStep=3D 10 I do not have an atom type or anything for tungsten, the input of the UFF looks like: # opt=3Dcalcfc uff geom=3Dconnectivity I used the ones available in Gaussian 09 , UFF, as I said before. It has 60 atoms, I realized the typo, and I was waiting for someone to notice thanks. Yes, for the later jobs I am, but those did not finish on time during the interactive session. Unfortunately I am way past my allocated hours per month so I get very low priorities in my jobs now. Guess=3DRead does seem to be working with the later jobs, and I do believe the tungsten is in the correct electronic state. Just a friendly reminder that before Gaussian, I preoptimized the structures first in chem3d using MM2 then in Avogadro using UFF. So I was pretty surprised to see that Gaussian failed. Thank you everybody for the replies. I hope my DFT on queue will pass this time. Sincerely, Daniel Morales Salazar Bachelor of Science in Chemistry, Georgia Institute of Technology PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory Uppsala University Box 523 SE-751 20 Uppsala Sweden On Mon, May 16, 2016 at 10:15 PM, Daniel Morales Salazar < danielmoralessalazar91|,|gmail.com> wrote: > Hello everybody, > > Thanks a lot for the replies. > > *Dear Dr. Layec*, I just realized that the only try that passed had the > following input: > > # opt=3D(calcfc, loose, cartesian) pm6 nosymm scf=3Dqc > > > *Dear Dr. Molt*, I am not sure if I understood your question correctly, > but I believe tungsten is a singlet in these cases, the spin question, I = am > not sure but, should it be zero? I am not sure how to answer this questio= n > right about now (need to read my organometallics textbook! :)) > By the way I forgot to mention on the original post that I am trying DFT > methods as well but since they are taking so long to finish I started the > semi-empirical calculations thinking they would be straight forward (oh w= as > I wrong). For the DFT I am using a combination of basis sets combined wit= h > pseudo-core potentials for the tungsten > C H O P S 0 > 6-311G** > **** > W 0 > MWB > **** > > W 0 > ECP60MWB 5 60 > > Ultimately, it did not pass on time so I will restart from the last > geometry soon. > > There were a couple of PM6 > > I also thought about making the calculation with smaller atoms such as > chromium and maybe changing the phenyl ligands for methyl groups, but bei= ng > a "dimeric" structure, I do not want to obtain something completely > different using smaller ligands. > > *Dear Dr. Shobe,* > With the Amber it crashed immediately, I am assuming tungsten was not > parametr > > > Daniel-- > A few questions, that may be useful to others even if not to me :-) > First regarding the MM methods. The error message given is pretty > generic. Does the calculation produce any intermediate geometries, or do= es > it crash on the first geometric-optimization step? If there are > intermediate geometries,does the energy decrease from step to step, or is > there a sudden increase in energy? Do you even have an atom type and > parameters for tungsten? Which MM force field are you using? > [I would have advised opt=3Dcalcall as a last resort, but given the size = of > your molecule (which is surely even bigger than the formula you actually > wrote implies: how many carbon atoms again? :-) I might have second > thoughts on that. Hopefully someone has a better idea.] > About the semiemprical method (PM6). It appears from the error message > that you are not getting a decent wavefunction. Are you using guess=3Dre= ad > to get the wavefunction from the checkpoint file in which you were able t= o > optimize with opt=3Dloose? (Or does guess=3Dread even work with semiempi= rical > methods?) Are you sure everything (especially the tungsten moieties) are > in the correct electronic state? > Hope this helps,--David Shobe > > SCF Energy R -1.229246327147848E+00 > Total Energy R -1.229246327147848E+00 > RMS Force R 2.869324126432187E-04 > > > > > > On Sat, May 14, 2016 at 10:42 PM, David Shobe avidshobe-$-yahoo.com < > owner-chemistry|,|ccl.net> wrote: > >> Daniel-- >> A few questions, that may be useful to others even if not to me :-) >> First regarding the MM methods. The error message given is pretty >> generic. Does the calculation produce any intermediate geometries, or d= oes >> it crash on the first geometric-optimization step? If there are >> intermediate geometries,does the energy decrease from step to step, or i= s >> there a sudden increase in energy? Do you even have an atom type and >> parameters for tungsten? Which MM force field are you using? >> [I would have advised opt=3Dcalcall as a last resort, but given the size= of >> your molecule (which is surely even bigger than the formula you actually >> wrote implies: how many carbon atoms again? :-) I might have second >> thoughts on that. Hopefully someone has a better idea.] >> About the semiemprical method (PM6). It appears from the error message >> that you are not getting a decent wavefunction. Are you using guess=3Dr= ead >> to get the wavefunction from the checkpoint file in which you were able = to >> optimize with opt=3Dloose? (Or does guess=3Dread even work with semiemp= irical >> methods?) Are you sure everything (especially the tungsten moieties) ar= e >> in the correct electronic state? >> Hope this helps,--David Shobe >> >> >> >> >> >> >> >> On Saturday, May 14, 2016 9:10 AM, Daniel Morales Salazar >> danielmoralessalazar91]_[gmail.com wrote: >> >> >> >> Sent to CCL by: "Daniel Morales Salazar" [danielmoralessalazar91*|* >> gmail.com] >> Hello, >> >> I am trying to optimize a molecule with the chemical formula >> CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and >> tungsten pentacarbonyl substituents. >> >> It is a large and especially bulky molecule. I have tried using MM and >> Semi-empirical methods (PM6) unsuccessfully. The only converged trial so >> far was one with the "loose" keyword using PM6, which crashed in the >> following calculation with stricter parameters when I did not use the >> keyword. I have tried the keywords calcfc, qc, cartesian, etc. >> >> Any advice for these types of cases? >> >> Semi-empirical jobs crash with the message: >> >> "Symmetry turned off by external request. >> DSYEV returned Info=3D 2 IAlg=3D 2 N=3D 3 NDim=3D 3 NE2= =3D >> 2. >> Diagonalization in DiagDN failed." >> >> MM methods crash with the message: >> >> " Error termination request processed by link 9999." >> >> I have the feeling that the initial geometries are not so bad even! Than= k >> you very much for your help. >> >> Sincerely, >> >> Daniel Morales Salazar >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D->> ------_Part_2073303_152685841.1463258551881 >> Content-Type: text/html; charsetUTF-8 >> Content-Transfer-Encoding: quoted-printable >> >>
> font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Gran= de, >> sans-serif;font-size:13px">
> id=3D"yui_3_16_0_ym19_1_1463251158989_27956">
> style=3D"color:#000;background-color:#fff;font-family:HelveticaNeue, >> Helvetica Neue, Helvetica, Arial, Lucida Grande, >> sans-serif;font-size:13px;" id=3D"yui_3_16_0_ym19_1_1463251158989_27955"= >
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">Daniel--
=
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">A few question= s, >> that may be useful to others even if not to me :-)
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">First regardin= g the >> MM methods.  The error message given is pretty generic.  Does = the >> calculation produce any intermediate geometries, or does it crash on the >> first geometric-optimization step?  If there are intermediate >> geometries,does the energy decrease from step to step, or is there a sud= den >> increase in energy?  Do you even have an atom type and parameters f= or >> tungsten?  Which MM force field are you using?
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" dir=3D"ltr">[I= would >> have advised opt=3Dcalcall as a last resort, but given the size of your >> molecule (which is surely even bigger than the formula you actually wrot= e >> implies: how many carbon atoms again? :-) I might have second thoughts o= n >> that.  Hopefully someone has a better idea.]
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> clear=3D"none">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" dir=3D"ltr">Ab= out the >> semiemprical method (PM6).  It appears from the error message that = you >> are not getting a decent wavefunction.  Are you using guess=3Dread = to >> get the wavefunction from the checkpoint file in which you were able to >> optimize with opt=3Dloose?  (Or does guess=3Dread even work with >> semiempirical methods?)  Are you sure everything (especially the >> tungsten moieties) are in the correct electronic state? 
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" >> dir=3D"ltr">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" dir=3D"ltr">Ho= pe this >> helps,
> dir=3D"ltr">--David Shobe
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> clear=3D"none">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
> clear=3D"none">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22613">
> clear=3D"none">
> id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_23060">
> clear=3D"none">
> id=3D"yui_3_16_0_ym19_1_1463251158989_27957">

> clear=3D"none">
> class=3D".yiv3733130765yahoo_quoted">
> Helvetica Neue, Helvetica, Arial, Lucida Grande, >> sans-serif;font-size:13px;">
> Helvetica Neue, Helvetica, Arial, Lucida Grande, >> sans-serif;font-size:16px;">


=
> class=3D"yiv3733130765yqt3542491216" id=3D"yiv3733130765yqtfd16282">
> dir=3D"ltr"> On Saturday, May 14, 2016 9= :10 AM, >> Daniel Morales Salazar danielmoralessalazar91]_[gmail.com >> <owner-chemistry++ccl.net> wrote:
>>

> class=3D"yiv3733130765y_msg_container">
Sent to CCL by= : >> "Daniel  Morales Salazar" [danielmoralessalazar91*|*gmail.com]
> clear=3D"none">Hello,

I am trying = to >> optimize a molecule with the chemical formula CH52O18P4S4W2, which conta= ins >> thiophenes-phospholes, phenyl groups, and
tungsten >> pentacarbonyl substituents.

It is a= large >> and especially bulky molecule. I have tried using MM and
> clear=3D"none">Semi-empirical methods (PM6) unsuccessfully. The only >> converged trial so
far was one with the "loose" keywo= rd >> using PM6, which crashed in the
following calculation= with >> stricter parameters when I did not use the
keyword. I= have >> tried the keywords calcfc, qc, cartesian, etc.

> clear=3D"none">Any advice for these types of cases?
> clear=3D"none">Semi-empirical jobs crash with the message:
> clear=3D"none">
"Symmetry turned off by external reque= st.
> clear=3D"none"> DSYEV returned Info=3D         = 2 >> IAlg=3D 2 N=3D    3 NDim=3D    3 NE2=3D  &nbs= p;   >>    
2.
Diagonalization = in >> DiagDN failed."

MM methods crash wi= th the >> message:

" Error termination reques= t >> processed by link 9999."

I have the >> feeling that the initial geometries are not so bad even! Thank
> clear=3D"none">you very much for your help.

> clear=3D"none">Sincerely,

Daniel Mo= rales >> Salazar



> clear=3D"none">-=3D This is automatically added to each message by the m= ailing >> script =3D-
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> id=3D"yiv3733130765yqtfd26208">
> class=3D"yiv3733130765yqt3542491216" id=3D"yiv3733130765yqtfd37150"> >>
> > > > > -- > Daniel Morales Salazar > Bachelor of Science in Chemistry, Georgia Institute of Technology > PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory > Uppsala University > Box 523 > SE-751 20 Uppsala > Sweden > > > --=20 Daniel Morales Salazar Bachelor of Science in Chemistry, Georgia Institute of Technology PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory Uppsala University Box 523 SE-751 20 Uppsala Sweden --001a113dee84b5b03b0532fb95c0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I am sorry, I sent the -email while editing.
Hello everybody,

Thanks a = lot for the replies.

Dear Dr. Layec, I just realized that the only try that passed had t= he following input:

# opt=3D(calcfc, loose, carte= sian) pm6 nosymm scf=3Dqc


Dear Dr. Molt, I am not sure if I= understood your question correctly, but I believe tungsten is a singlet in= these cases, the spin question, I am not sure but, should it be zero? I am= not sure how to answer this question right about now (need to read my orga= nometallics textbook! :))
By the way I forgot to mention on the original post t= hat I am trying DFT methods as well but since they are taking so long to fi= nish I started the semi-empirical calculations thinking they would be strai= ght forward (oh was I wrong). For the DFT I am using a combination of basis= sets combined with pseudo-core potentials for the tungsten
C H O P S 0
6-311G**
*= ***
W 0
MWB
****

W 0
ECP60MWB 5 60

Ultimately, it did not pass on time so I will res= tart from the last geometry soon.

There were a couple of PM6 that did not finish on time on the interac= tive session so I do not know if I should restart them now that you said it= was ambitious.

I also thoug= ht about making the calculation with smaller atoms such as chromium and may= be changing the phenyl ligands for methyl groups, but being a "dimeric= " structure, I do not want to obtain something completely different us= ing smaller ligands.

Dear Dr. Shobe,
With the Ambe= r it crashed immediately, but with the UFF it did go through some steps. Wh= en I search for Energy in the output I find:
" Convergence criteria =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 0.00011250 0.00007500 0.00045000 0.00030000=
=C2=A0 Step =C2=A0NS= =C2=A0ND Rises OKQ =C2=A0 Scale =C2=A0Max. Force =C2=A0RMS Force Max. Disp= .=C2=A0 RMS Disp. =C2=A0 =C2=A0 Energy =C2=A0 Flag
.....bunch of steps
=C2=A02093 =C2=A0 0 =C2=A0 0 =C2=A0 F =C2=A0 =C2= =A0T =C2=A01.61D+00 0.00009841 0.00001833 0.00009354 0.00002815 =C2=A0 =C2= =A00.3068418 =3D=3D=3D=3D
=C2=A0Energy= =3D =C2=A0 =C2=A00.306841771"
Then,
"=C2=A0Item =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Valu= e =C2=A0 =C2=A0 Threshold =C2=A0Converged?
=C2=A0Maximum Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.= 000097 =C2=A0 =C2=A0 0.000450 =C2=A0 =C2=A0 YES
=C2=A0RMS =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A00.000018 =C2=A0 =C2=A0 0.000300 =C2=A0 =C2=A0 YES
=C2=A0Maximum Displacement =C2=A0 =C2=A0 0.110212 =C2=A0 = =C2=A0 0.001800 =C2=A0 =C2=A0 NO
=C2= =A0RMS =C2=A0 =C2=A0 Displacement =C2=A0 =C2=A0 0.014639 =C2=A0 =C2=A0 0.00= 1200 =C2=A0 =C2=A0 NO
=C2=A0Predicted = change in Energy=3D-1.662896D-05"
Then,
=C2=A0"Convergence limit is =C2=A00.750E-04 MaxStp=3D 10000 = StMxLn=3D 3.00D-04 StpMin=3D 1.00D-06.
=C2=A0Convergence criteria =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 0.00011250 0.00007500 0.00045000 0.00030000
=C2=A0 Step =C2=A0NS =C2=A0ND Rises OKQ =C2=A0 Scale =C2=A0Max. F= orce =C2=A0RMS Force Max. Disp.=C2=A0 RMS Disp. =C2=A0 =C2=A0 Energy =C2=A0= Flag
=C2=A0 =C2=A0 =C2=A01 =C2=A0 0 = =C2=A0 0 =C2=A0 F =C2=A0 =C2=A0T =C2=A01.00D+00 0.00017298 0.00001595 0.000= 17298 0.00001595 =C2=A0 =C2=A00.3068252 -+++
=C2=A0 =C2=A0 =C2=A02 =C2=A0 0 =C2=A0 0 =C2=A0 F =C2=A0 =C2=A0T =C2= =A01.47D+00 0.00007243 0.00000955 0.00013885 0.00001595 =C2=A0 =C2=A00.3068= 252 =3D=3D=3D=3D
=C2= =A0Energy=3D =C2=A0 =C2=A00.306825172 =C2=A0"

Finally,
= =C2=A0" Item =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Value = =C2=A0 =C2=A0 Threshold =C2=A0Converged?
=C2=A0Maximum Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.000070 = =C2=A0 =C2=A0 0.000450 =C2=A0 =C2=A0 YES
=C2=A0RMS =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00= .000010 =C2=A0 =C2=A0 0.000300 =C2=A0 =C2=A0 YES
=C2=A0Maximum Displacement =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NaN= =C2=A0 =C2=A0 0.001800 =C2=A0 =C2=A0 YES
=C2=A0RMS =C2=A0 =C2=A0 Displacement =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= NaN =C2=A0 =C2=A0 0.001200 =C2=A0 =C2=A0 YES
=C2=A0Predicted change in Energy=3D =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0NaN"

For the other UFF trial, there were more results for the Energy word, so = I guess it went slightly better, I will just paste shorter versions startin= g from the top of the output:
&qu= ot;Step =C2=A0NS =C2=A0ND Rises OKQ =C2=A0 Scale =C2=A0Max. Force =C2=A0RMS= Force Max. Disp.=C2=A0 RMS Disp. =C2=A0 =C2=A0 Energy =C2=A0 Flag
=C2=A0 =C2=A0 =C2=A01 =C2=A0 0 =C2=A0 0 =C2=A0= F =C2=A0 =C2=A0T =C2=A01.00D+00 0.00000000 0.00000000 0.00000000 0.0000000= 0 =C2=A0 =C2=A00.8772618 =3D=3D=3D=3D
= =C2=A0Energy=3D =C2=A0 =C2=A00.877261757 =C2=A0 =C2=A0 NIter=3D =C2=A0 0.&q= uot;
"=C2=A0Energy=3D =C2=A0 =C2=A00.849329056"
"=C2= =A0Energy=3D =C2=A0 =C2=A00.813651610"
"=C2=A0Energy=3D =C2=A0= =C2=A00.771900194"
"Energy=3D =C2=A0 =C2=A00.724817194 "
.....
&quo= t;=C2=A0Energy=3D =C2=A0 =C2=A00.623211212"
"=C2=A0Energy=3D =C2=A0 =C2=A00.612600532"
=C2=A0Item =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Value =C2=A0 =C2=A0 Threshold =C2=A0= Converged?
=C2= =A0Maximum Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.037731 =C2=A0 = =C2=A0 0.000450 =C2=A0 =C2=A0 NO
=C2=A0RMS =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A00.005556 =C2=A0 =C2=A0 0.000300 =C2=A0 =C2=A0 NO
=C2=A0Maximum Displacem= ent =C2=A0 =C2=A0 0.051140 =C2=A0 =C2=A0 0.001800 =C2=A0 =C2=A0 NO
=C2=A0RMS =C2=A0 =C2= =A0 Displacement =C2=A0 =C2=A0 0.007356 =C2=A0 =C2=A0 0.001200 =C2=A0 =C2= =A0 NO
=C2=A0P= redicted change in Energy=3D-1.136353D-02
=C2=A0Optimization stopped.
=C2=A0 =C2=A0 -- Number of steps = exceeded, =C2=A0NStep=3D =C2=A010


I do not have an atom type or anything for tungste= n, the input of the UFF looks like:
# opt=3Dcalcfc uff geom=3Dconnectivity

I used the on= es available in Gaussian 09 , UFF, as I said before.

It has 60 atom= s, I realized the typo, and I was waiting for someone to notice thanks.
=
Yes, for the later jobs I am, but those did not finish on time during t= he interactive session.

Unfortunately I am way past my allocated ho= urs per month so I get very low priorities in my jobs now.
=C2=A0
Gue= ss=3DRead does seem to be working with the later jobs, and I do believe the= tungsten is in the correct electronic state.=C2=A0

Just a friendly = reminder that before Gaussian, I preoptimized the structures first in chem3= d using MM2 then in Avogadro using UFF. So I was pretty surprised to see th= at Gaussian failed.

Thank you everybody for the replies. I hope my D= FT on queue will pass this time.

Sincerely,

Daniel Morales Sa= lazar

Bachelor of Science in Chemistry, Georgia Institute of Technology

PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory

Uppsala University

Box 523

SE-751 20 Uppsala

Sweden


On Mon, May 16, 2016 at 10:= 15 PM, Daniel Morales Salazar <danielmoralessalazar91|,|gmail= .com> wrote:
Hello everybody,

Thanks a lot for the replies.

Dear Dr.= Layec, I just realized that the only try that passed had the following= input:

# opt=3D(calcfc, loose, cartesian) pm6 nosymm scf=3Dqc

Dear Dr. Molt, I am not sure if I understood your question cor= rectly, but I believe tungsten is a singlet in these cases, the spin questi= on, I am not sure but, should it be zero? I am not sure how to answer this = question right about now (need to read my organometallics textbook! :))
= By the way I forgot to mention on the original post that I am trying DFT me= thods as well but since they are taking so long to finish I started the sem= i-empirical calculations thinking they would be straight forward (oh was I = wrong). For the DFT I am using a combination of basis sets combined with ps= eudo-core potentials for the tungsten
C H O P S 0
6-311G*= *
****
W 0
MWB
****

<= /div>
W 0
ECP60MWB 5 60

Ultimately, it did not pass on= time so I will restart from the last geometry soon.

There were a co= uple of PM6

I also thought about making the calculation with smaller= atoms such as chromium and maybe changing the phenyl ligands for methyl gr= oups, but being a "dimeric" structure, I do not want to obtain so= mething completely different using smaller ligands.

Dear Dr.= Shobe,
With the Amber it crashed immediately, I am assuming tungste= n was not parametr


Daniel--
A few que= stions, that may be useful to others even if not to me :-)
First = regarding the MM methods.=C2=A0 The error message given is pretty generic.= =C2=A0 Does the calculation produce any intermediate geometries, or does it= crash on the first geometric-optimization step?=C2=A0 If there are interme= diate geometries,does the energy decrease from step to step, or is there a = sudden increase in energy?=C2=A0 Do you even have an atom type and paramete= rs for tungsten?=C2=A0 Which MM force field are you using?
[I wou= ld have advised opt=3Dcalcall as a last resort, but given the size of your = molecule (which is surely even bigger than the formula you actually wrote i= mplies: how many carbon atoms again? :-) I might have second thoughts on th= at.=C2=A0 Hopefully someone has a better idea.]
About the semiemp= rical method (PM6).=C2=A0 It appears from the error message that you are no= t getting a decent wavefunction.=C2=A0 Are you using guess=3Dread to get th= e wavefunction from the checkpoint file in which you were able to optimize = with opt=3Dloose? =C2=A0(Or does guess=3Dread even work with semiempirical = methods?) =C2=A0Are you sure everything (especially the tungsten moieties) = are in the correct electronic state?=C2=A0
Hope this helps,--Davi= d Shobe

SCF Energy =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 R =C2=A0 =C2=A0 -1.229246327147848E+00
Total Energy =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 R =C2=A0 =C2=A0 -1.229246327147848E+00
R= MS Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0R =C2=A0 =C2=A0 =C2=A02= .869324126432187E-04





On S= at, May 14, 2016 at 10:42 PM, David Shobe avidshobe-$-yahoo.com <owner-chemistry|,|ccl.net= > wrote:
Daniel--
A few questions, that may be useful to others even if not to me :-)
First regarding the MM methods.=C2=A0 The error message given is pretty gen= eric.=C2=A0 Does the calculation produce any intermediate geometries, or do= es it crash on the first geometric-optimization step?=C2=A0 If there are in= termediate geometries,does the energy decrease from step to step, or is the= re a sudden increase in energy?=C2=A0 Do you even have an atom type and par= ameters for tungsten?=C2=A0 Which MM force field are you using?
[I would have advised opt=3Dcalcall as a last resort, but given the size of= your molecule (which is surely even bigger than the formula you actually w= rote implies: how many carbon atoms again? :-) I might have second thoughts= on that.=C2=A0 Hopefully someone has a better idea.]
About the semiemprical method (PM6).=C2=A0 It appears from the error messag= e that you are not getting a decent wavefunction.=C2=A0 Are you using guess= =3Dread to get the wavefunction from the checkpoint file in which you were = able to optimize with opt=3Dloose? =C2=A0(Or does guess=3Dread even work wi= th semiempirical methods?) =C2=A0Are you sure everything (especially the tu= ngsten moieties) are in the correct electronic state?=C2=A0
Hope this helps,--David Shobe







=C2=A0On Saturday, May 14, 2016 9:10 AM, Daniel Morales Salazar danielmoral= essalazar91]_[gmail.com <owner-chemistry++ccl.net> wrote:



Sent to CCL by: "Daniel=C2=A0 Morales Salazar" [danielmoralessala= zar91*|*g= mail.com]
Hello,

I am trying to optimize a molecule with the chemical formula CH52O18P4S4W2,= which contains thiophenes-phospholes, phenyl groups, and
tungsten pentacarbonyl substituents.

It is a large and especially bulky molecule. I have tried using MM and
Semi-empirical methods (PM6) unsuccessfully. The only converged trial so far was one with the "loose" keyword using PM6, which crashed in = the
following calculation with stricter parameters when I did not use the
keyword. I have tried the keywords calcfc, qc, cartesian, etc.

Any advice for these types of cases?

Semi-empirical jobs crash with the message:

"Symmetry turned off by external request.
=C2=A0DSYEV returned Info=3D=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2 IAlg=3D 2 = N=3D=C2=A0 =C2=A0 3 NDim=3D=C2=A0 =C2=A0 3 NE2=3D=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0
2.
=C2=A0Diagonalization in DiagDN failed."

MM methods crash with the message:

" Error termination request processed by link 9999."

I have the feeling that the initial geometries are not so bad even! Thank you very much for your help.

Sincerely,

Daniel Morales Salazar



-=3D This is automatically added to each message by the mailing scri= pt =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:
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<html><head></head><body><div style=3D"colo= r:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, H= elvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div = id=3D"yiv3733130765"><div id=3D"yui_3_16_0_ym19_1_1463= 251158989_27956"><div style=3D"color:#000;background-color:= #fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Gr= ande, sans-serif;font-size:13px;" id=3D"yui_3_16_0_ym19_1_1463251= 158989_27955"><div id=3D"yiv3733130765yui_3_16_0_ym19_1_146= 3251158989_22609">Daniel--</div><div id=3D"yiv3733130= 765yui_3_16_0_ym19_1_1463251158989_22609"><br></div><= ;div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">= ;A few questions, that may be useful to others even if not to me :-)</di= v><div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609&= quot;><br></div><div id=3D"yiv3733130765yui_3_16_0_y= m19_1_1463251158989_22609">First regarding the MM methods. &nbs= p;The error message given is pretty generic. &nbsp;Does the calculation= produce any intermediate geometries, or does it crash on the first geometr= ic-optimization step? &nbsp;If there are intermediate geometries,does t= he energy decrease from step to step, or is there a sudden increase in ener= gy? &nbsp;Do you even have an atom type and parameters for tungsten? &a= mp;nbsp;Which MM force field are you using?</div><div id=3D"y= iv3733130765yui_3_16_0_ym19_1_1463251158989_22609"><br></d= iv><div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609= " dir=3D"ltr">[I would have advised opt=3Dcalcall as a la= st resort, but given the size of your molecule (which is surely even bigger= than the formula you actually wrote implies: how many carbon atoms again? = :-) I might have second thoughts on that. &nbsp;Hopefully someone has a= better idea.]</div><div id=3D"yiv3733130765yui_3_16_0_ym19_1= _1463251158989_22609"><br clear=3D"none"></div&g= t;<div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609&quo= t; dir=3D"ltr">About the semiemprical method (PM6). &nbsp;= It appears from the error message that you are not getting a decent wavefun= ction. &nbsp;Are you using guess=3Dread to get the wavefunction from th= e checkpoint file in which you were able to optimize with opt=3Dloose? &= ;nbsp;(Or does guess=3Dread even work with semiempirical methods?) &nbs= p;Are you sure everything (especially the tungsten moieties) are in the cor= rect electronic state?&nbsp;</div><div id=3D"yiv373313076= 5yui_3_16_0_ym19_1_1463251158989_22609" dir=3D"ltr"><b= r></div><div id=3D"yiv3733130765yui_3_16_0_ym19_1_14632511= 58989_22609" dir=3D"ltr">Hope this helps,</div><= div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" dir= =3D"ltr">--David Shobe</div><div id=3D"yiv373313= 0765yui_3_16_0_ym19_1_1463251158989_22609"><br clear=3D"non= e"></div><div id=3D"yiv3733130765yui_3_16_0_ym19_1_14= 63251158989_22609"><br clear=3D"none"></div>&= lt;div id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22613"&= gt;<br clear=3D"none"></div><div id=3D"yiv373= 3130765yui_3_16_0_ym19_1_1463251158989_23060"><br clear=3D"= none"></div><div class=3D"yiv3733130765qtdSeparateBR&= quot; id=3D"yui_3_16_0_ym19_1_1463251158989_27957"><br clea= r=3D"none"><br clear=3D"none"></div><= /div></div></div><div class=3D".yiv3733130765yahoo_q= uoted"> <div style=3D"font-family:HelveticaNeue, Helvetica = Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px;">= <div style=3D"font-family:HelveticaNeue, Helvetica Neue, Helvetica= , Arial, Lucida Grande, sans-serif;font-size:16px;"> <div class= =3D"qtdSeparateBR"><br><br></div><div cla= ss=3D"yiv3733130765yqt3542491216" id=3D"yiv3733130765yqtfd16= 282"><div dir=3D"ltr"><font size=3D"2"= face=3D"Arial"> On Saturday, May 14, 2016 9:10 AM, Daniel Mor= ales Salazar danielmoralessalazar91]_[gmail.com &lt;owner-chemistry++ccl.net&gt= ; wrote:<br clear=3D"none"></font></div>=C2=A0 = <br clear=3D"none"><br clear=3D"none"> <= div class=3D"yiv3733130765y_msg_container"><br clear=3D&quo= t;none">Sent to CCL by: "Daniel&nbsp; Morales Salazar"= ; [danielmoralessalazar91*|*gmail.com]<br clear=3D"none">Hello, = <br clear=3D"none"><br clear=3D"none">I am = trying to optimize a molecule with the chemical formula CH52O18P4S4W2, whic= h contains thiophenes-phospholes, phenyl groups, and <br clear=3D"n= one">tungsten pentacarbonyl substituents.<br clear=3D"none&= quot;><br clear=3D"none">It is a large and especially bu= lky molecule. I have tried using MM and <br clear=3D"none">= Semi-empirical methods (PM6) unsuccessfully. The only converged trial so &l= t;br clear=3D"none">far was one with the "loose" key= word using PM6, which crashed in the <br clear=3D"none">fol= lowing calculation with stricter parameters when I did not use the <br c= lear=3D"none">keyword. I have tried the keywords calcfc, qc, c= artesian, etc. <br clear=3D"none"><br clear=3D"none= ">Any advice for these types of cases?<br clear=3D"none&quo= t;><br clear=3D"none">Semi-empirical jobs crash with the= message:<br clear=3D"none"><br clear=3D"none"= >"Symmetry turned off by external request.<br clear=3D"none= "> DSYEV returned Info=3D&nbsp; &nbsp; &nbsp; &nbsp= ; &nbsp;=C2=A0 2 IAlg=3D 2 N=3D&nbsp; &nbsp;=C2=A0 3 NDim=3D&am= p;nbsp; &nbsp;=C2=A0 3 NE2=3D&nbsp; &nbsp; &nbsp; &nbsp= ; &nbsp;=C2=A0 <br clear=3D"none">2.<br clear=3D&quo= t;none"> Diagonalization in DiagDN failed."<br clear=3D&quo= t;none"><br clear=3D"none">MM methods crash with th= e message:<br clear=3D"none"><br clear=3D"none"= ;>" Error termination request processed by link 9999."<br c= lear=3D"none"><br clear=3D"none">I have the fe= eling that the initial geometries are not so bad even! Thank <br clear= =3D"none">you very much for your help.<br clear=3D"non= e"><br clear=3D"none">Sincerely,<br clear=3D&quo= t;none"><br clear=3D"none">Daniel Morales Salazar&l= t;br clear=3D"none"><br clear=3D"none"><br = clear=3D"none"><br clear=3D"none">-=3D This is= automatically added to each message by the mailing script =3D-<br clear= =3D"none">To recover the email address of the author of the me= ssage, please change<br clear=3D"none">the strange characte= rs on the top line to the ++ sign. 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--
Daniel Mora= les Salazar
Bachelor of Science in Chemistry, Georgia Institute of Tech= nology
PhD student,=C2=A0De= partment of Chemistry - =C3=85ngstr=C3=B6m Laboratory=C2=A0
Uppsala University=C2=A0
Box 523
SE-751 20 Uppsala
Sweden


<= /div>



--
Daniel Morales Salazar
Bachelor of Science in Chemistry, Georg= ia Institute of Technology
PhD student,=C2=A0Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory= =C2=A0
Uppsala University=C2=A0
Box 523
SE-751 20 Uppsala
Sweden


--001a113dee84b5b03b0532fb95c0-- From owner-chemistry@ccl.net Tue May 17 10:27:01 2016 From: "Jim Kress jimkress35%gmail.com" To: CCL Subject: CCL:G: Not able to optimize structure - bisphosphole Message-Id: <-52210-160517101249-10078-fbfeIsi1HPKxeZQbe2227Q,,server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0691_01D1B024.A1F4EEF0" Date: Tue, 17 May 2016 10:12:34 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35__gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0691_01D1B024.A1F4EEF0 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Also, you should consider eliminating the diffuse functions from your = basis set and make sure you are using the pure 5D and 7F basis = specifications. With all the diffuse functions in your current = calculation, you most certainly have significant linear dependence of = your atomic basis functions which will result in no or poor SCF = convergence. =20 Jim =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com/a\ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com/a\ccl.net] On Behalf Of = Daniel Morales Salazar danielmoralessalazar91- -gmail.com Sent: Monday, May 16, 2016 4:37 PM To: Kress, Jim Subject: CCL:G: Not able to optimize structure - bisphosphole =20 I am sorry, I sent the -email while editing. Hello everybody, Thanks a lot for the replies. Dear Dr. Layec, I just realized that the only try that passed had the = following input: # opt=3D(calcfc, loose, cartesian) pm6 nosymm scf=3Dqc Dear Dr. Molt, I am not sure if I understood your question correctly, = but I believe tungsten is a singlet in these cases, the spin question, I = am not sure but, should it be zero? I am not sure how to answer this = question right about now (need to read my organometallics textbook! :)) By the way I forgot to mention on the original post that I am trying DFT = methods as well but since they are taking so long to finish I started = the semi-empirical calculations thinking they would be straight forward = (oh was I wrong). For the DFT I am using a combination of basis sets = combined with pseudo-core potentials for the tungsten C H O P S 0 6-311G** **** W 0 MWB **** =20 W 0 ECP60MWB 5 60 Ultimately, it did not pass on time so I will restart from the last = geometry soon. There were a couple of PM6 that did not finish on time on the = interactive session so I do not know if I should restart them now that = you said it was ambitious. I also thought about making the calculation with smaller atoms such as = chromium and maybe changing the phenyl ligands for methyl groups, but = being a "dimeric" structure, I do not want to obtain something = completely different using smaller ligands. Dear Dr. Shobe, With the Amber it crashed immediately, but with the UFF it did go = through some steps. When I search for Energy in the output I find: " Convergence criteria 0.00011250 0.00007500 0.00045000 = 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS = Disp. Energy Flag .....bunch of steps 2093 0 0 F T 1.61D+00 0.00009841 0.00001833 0.00009354 = 0.00002815 0.3068418 =3D=3D=3D=3D Energy=3D 0.306841771" Then, " Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.110212 0.001800 NO RMS Displacement 0.014639 0.001200 NO Predicted change in Energy=3D-1.662896D-05" Then, "Convergence limit is 0.750E-04 MaxStp=3D 10000 StMxLn=3D 3.00D-04 = StpMin=3D 1.00D-06. Convergence criteria 0.00011250 0.00007500 0.00045000 = 0.00030000 Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS = Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00017298 0.00001595 0.00017298 = 0.00001595 0.3068252 -+++ 2 0 0 F T 1.47D+00 0.00007243 0.00000955 0.00013885 = 0.00001595 0.3068252 =3D=3D=3D=3D Energy=3D 0.306825172 " Finally, " Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement NaN 0.001800 YES RMS Displacement NaN 0.001200 YES Predicted change in Energy=3D NaN" For the other UFF trial, there were more results for the Energy word, so = I guess it went slightly better, I will just paste shorter versions = starting from the top of the output: "Step NS ND Rises OKQ Scale Max. Force RMS Force Max. Disp. RMS = Disp. Energy Flag 1 0 0 F T 1.00D+00 0.00000000 0.00000000 0.00000000 = 0.00000000 0.8772618 =3D=3D=3D=3D Energy=3D 0.877261757 NIter=3D 0." " Energy=3D 0.849329056" " Energy=3D 0.813651610" " Energy=3D 0.771900194" "Energy=3D 0.724817194 " ..... " Energy=3D 0.623211212" " Energy=3D 0.612600532" Item Value Threshold Converged? Maximum Force 0.037731 0.000450 NO RMS Force 0.005556 0.000300 NO Maximum Displacement 0.051140 0.001800 NO RMS Displacement 0.007356 0.001200 NO Predicted change in Energy=3D-1.136353D-02 Optimization stopped. -- Number of steps exceeded, NStep=3D 10 =20 =20 I do not have an atom type or anything for tungsten, the input of the = UFF looks like: # opt=3Dcalcfc uff geom=3Dconnectivity =20 I used the ones available in Gaussian 09 , UFF, as I said before.=20 It has 60 atoms, I realized the typo, and I was waiting for someone to = notice thanks. Yes, for the later jobs I am, but those did not finish on time during = the interactive session.=20 Unfortunately I am way past my allocated hours per month so I get very = low priorities in my jobs now. =20 Guess=3DRead does seem to be working with the later jobs, and I do = believe the tungsten is in the correct electronic state.=20 Just a friendly reminder that before Gaussian, I preoptimized the = structures first in chem3d using MM2 then in Avogadro using UFF. So I = was pretty surprised to see that Gaussian failed. Thank you everybody for the replies. I hope my DFT on queue will pass = this time. Sincerely, Daniel Morales Salazar Bachelor of Science in Chemistry, Georgia Institute of Technology PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory=20 Uppsala University=20 Box 523 SE-751 20 Uppsala Sweden =20 On Mon, May 16, 2016 at 10:15 PM, Daniel Morales Salazar = > wrote: Hello everybody, Thanks a lot for the replies. Dear Dr. Layec, I just realized that the only try that passed had the = following input: # opt=3D(calcfc, loose, cartesian) pm6 nosymm scf=3Dqc Dear Dr. Molt, I am not sure if I understood your question correctly, = but I believe tungsten is a singlet in these cases, the spin question, I = am not sure but, should it be zero? I am not sure how to answer this = question right about now (need to read my organometallics textbook! :)) By the way I forgot to mention on the original post that I am trying DFT = methods as well but since they are taking so long to finish I started = the semi-empirical calculations thinking they would be straight forward = (oh was I wrong). For the DFT I am using a combination of basis sets = combined with pseudo-core potentials for the tungsten C H O P S 0 6-311G** **** W 0 MWB **** =20 W 0 ECP60MWB 5 60 Ultimately, it did not pass on time so I will restart from the last = geometry soon. There were a couple of PM6 I also thought about making the calculation with smaller atoms such as = chromium and maybe changing the phenyl ligands for methyl groups, but = being a "dimeric" structure, I do not want to obtain something = completely different using smaller ligands. Dear Dr. Shobe, With the Amber it crashed immediately, I am assuming tungsten was not = parametr Daniel-- A few questions, that may be useful to others even if not to me :-) First regarding the MM methods. The error message given is pretty = generic. Does the calculation produce any intermediate geometries, or = does it crash on the first geometric-optimization step? If there are = intermediate geometries,does the energy decrease from step to step, or = is there a sudden increase in energy? Do you even have an atom type and = parameters for tungsten? Which MM force field are you using? [I would have advised opt=3Dcalcall as a last resort, but given the size = of your molecule (which is surely even bigger than the formula you = actually wrote implies: how many carbon atoms again? :-) I might have = second thoughts on that. Hopefully someone has a better idea.] About the semiemprical method (PM6). It appears from the error message = that you are not getting a decent wavefunction. Are you using = guess=3Dread to get the wavefunction from the checkpoint file in which = you were able to optimize with opt=3Dloose? (Or does guess=3Dread even = work with semiempirical methods?) Are you sure everything (especially = the tungsten moieties) are in the correct electronic state?=20 Hope this helps,--David Shobe =20 SCF Energy R -1.229246327147848E+00 Total Energy R -1.229246327147848E+00 RMS Force R 2.869324126432187E-04 =20 =20 On Sat, May 14, 2016 at 10:42 PM, David Shobe avidshobe-$-yahoo.com = > wrote: Daniel-- A few questions, that may be useful to others even if not to me :-) First regarding the MM methods. The error message given is pretty = generic. Does the calculation produce any intermediate geometries, or = does it crash on the first geometric-optimization step? If there are = intermediate geometries,does the energy decrease from step to step, or = is there a sudden increase in energy? Do you even have an atom type and = parameters for tungsten? Which MM force field are you using? [I would have advised opt=3Dcalcall as a last resort, but given the size = of your molecule (which is surely even bigger than the formula you = actually wrote implies: how many carbon atoms again? :-) I might have = second thoughts on that. Hopefully someone has a better idea.] About the semiemprical method (PM6). It appears from the error message = that you are not getting a decent wavefunction. Are you using = guess=3Dread to get the wavefunction from the checkpoint file in which = you were able to optimize with opt=3Dloose? (Or does guess=3Dread even = work with semiempirical methods?) Are you sure everything (especially = the tungsten moieties) are in the correct electronic state?=20 Hope this helps,--David Shobe On Saturday, May 14, 2016 9:10 AM, Daniel Morales Salazar = danielmoralessalazar91]_[gmail.com = > wrote: Sent to CCL by: "Daniel Morales Salazar" = [danielmoralessalazar91*|*gmail.com ] Hello, I am trying to optimize a molecule with the chemical formula = CH52O18P4S4W2, which contains thiophenes-phospholes, phenyl groups, and tungsten pentacarbonyl substituents. It is a large and especially bulky molecule. I have tried using MM and Semi-empirical methods (PM6) unsuccessfully. The only converged trial so far was one with the "loose" keyword using PM6, which crashed in the following calculation with stricter parameters when I did not use the keyword. I have tried the keywords calcfc, qc, cartesian, etc. Any advice for these types of cases? Semi-empirical jobs crash with the message: "Symmetry turned off by external request. DSYEV returned Info=3D 2 IAlg=3D 2 N=3D 3 NDim=3D 3 = NE2=3D =20 2. Diagonalization in DiagDN failed." MM methods crash with the message: " Error termination request processed by link 9999." I have the feeling that the initial geometries are not so bad even! = Thank you very much for your help. Sincerely, Daniel Morales Salazar -=3D This is automatically added to each message by the mailing script = =3D-= ------_Part_2073303_152685841.1463258551881 Content-Type: text/html; charsetUTF-8 Content-Transfer-Encoding: quoted-printable
Daniel--
<= div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">
A few = questions, that may be useful to others even if not to me :-)

First = regarding the MM methods.  The error message given is pretty = generic.  Does the calculation produce any intermediate geometries, = or does it crash on the first geometric-optimization step?  If = there are intermediate geometries,does the energy decrease from step to = step, or is there a sudden increase in energy?  Do you even have an = atom type and parameters for tungsten?  Which MM force field are = you using?

[I = would have advised opt=3Dcalcall as a last resort, but given the size of = your molecule (which is surely even bigger than the formula you actually = wrote implies: how many carbon atoms again? :-) I might have second = thoughts on that.  Hopefully someone has a better idea.]

About the semiemprical method (PM6).  It appears from = the error message that you are not getting a decent wavefunction. =  Are you using guess=3Dread to get the wavefunction from the = checkpoint file in which you were able to optimize with opt=3Dloose? =  (Or does guess=3Dread even work with semiempirical methods?) =  Are you sure everything (especially the tungsten moieties) are in = the correct electronic state? 

Hope this helps,
--David Shobe








On Saturday, May 14, 2016 = 9:10 AM, Daniel Morales Salazar danielmoralessalazar91]_[gmail.com = <owner-chemistry++ccl.net > = wrote:



Sent to CCL by: "Daniel  Morales Salazar" = [danielmoralessalazar91*|*gmail.com ]
Hello,

I am trying = to optimize a molecule with the chemical formula CH52O18P4S4W2, which = contains thiophenes-phospholes, phenyl groups, and
tungsten pentacarbonyl substituents.

It is a large and especially bulky = molecule. I have tried using MM and
Semi-empirical = methods (PM6) unsuccessfully. The only converged trial so
far was one with the "loose" keyword using PM6, which = crashed in the
following calculation with stricter = parameters when I did not use the
keyword. I have = tried the keywords calcfc, qc, cartesian, etc.

Any advice for these types of cases?

Semi-empirical jobs crash with the = message:

"Symmetry turned off by = external request.
DSYEV returned Info=3D    =       2 IAlg=3D 2 N=3D    3 NDim=3D  =   3 NE2=3D         
2.
Diagonalization in DiagDN = failed."

MM methods crash with the = message:

" Error termination = request processed by link 9999."

I = have the feeling that the initial geometries are not so bad even! Thank =
you very much for your help.

Sincerely,

Daniel = Morales Salazar



-=3D This is automatically added to = each message by the mailing script =3D-
To recover the = email address of the author of the message, please change
the strange characters on the top line to the ++ sign. = You can also


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=
=20 --=20 Daniel Morales Salazar Bachelor of Science in Chemistry, Georgia Institute of Technology PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory=20 Uppsala University=20 Box 523 SE-751 20 Uppsala Sweden =20 =20 =20 --=20 Daniel Morales Salazar Bachelor of Science in Chemistry, Georgia Institute of Technology PhD student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory=20 Uppsala University=20 Box 523 SE-751 20 Uppsala Sweden =20 =20 ------=_NextPart_000_0691_01D1B024.A1F4EEF0 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Also, you should consider eliminating the diffuse functions from your = basis set and make sure you are using the pure 5D and 7F basis = specifications.=C2=A0 With all the diffuse functions in your current = calculation, you most certainly have significant linear dependence of = your atomic basis functions which will result in no or poor SCF = convergence.

 

Jim

 

From:<= /b> = owner-chemistry+jimkress35=3D=3Dgmail.com/a\ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com/a\ccl.net] On Behalf = Of Daniel Morales Salazar danielmoralessalazar91- = -gmail.com
Sent: Monday, May 16, 2016 4:37 PM
To: = Kress, Jim <jimkress35/a\gmail.com>
Subject: = CCL:G: Not able to optimize structure - = bisphosphole

 

I am = sorry, I sent the -email while editing.
Hello everybody,

Thanks a lot for the = replies.

Dear Dr. Layec, I just realized that the only try = that passed had the following input:

# opt=3D(calcfc, loose, = cartesian) pm6 nosymm scf=3Dqc


Dear Dr. Molt, I am not = sure if I understood your question correctly, but I believe tungsten is = a singlet in these cases, the spin question, I am not sure but, should = it be zero? I am not sure how to answer this question right about now = (need to read my organometallics textbook! :))
By the way I forgot to = mention on the original post that I am trying DFT methods as well but = since they are taking so long to finish I started the semi-empirical = calculations thinking they would be straight forward (oh was I wrong). = For the DFT I am using a combination of basis sets combined with = pseudo-core potentials for the tungsten

C H O P S = 0

6-311G**

****

W = 0

MWB

****

 

W = 0

ECP60MWB = 5 60

Ultimately, it did = not pass on time so I will restart from the last geometry = soon.

There were a couple = of PM6 that did not finish on time on the interactive session so I do = not know if I should restart them now that you said it was = ambitious.

I also thought = about making the calculation with smaller atoms such as chromium and = maybe changing the phenyl ligands for methyl groups, but being a = "dimeric" structure, I do not want to obtain something = completely different using smaller ligands.

Dear Dr. = Shobe,
With the Amber it = crashed immediately, but with the UFF it did go through some steps. When = I search for Energy in the output I find:

" Convergence = criteria             0.00011250 0.00007500 = 0.00045000 0.00030000

  Step  NS =  ND Rises OKQ   Scale  Max. Force  RMS Force Max. = Disp.  RMS Disp.     Energy   = Flag

.....bunch of = steps

 2093   0   0   F   =  T  1.61D+00 0.00009841 0.00001833 0.00009354 0.00002815 =    0.3068418 =3D=3D=3D=3D

 Energy=3D   =  0.306841771"
Then,
" Item     =           Value     Threshold =  Converged?

 Maximum Force =            0.000097     0.000450 =     YES

 RMS   =   Force            0.000018   =   0.000300     YES

 Maximum = Displacement     0.110212     0.001800     = NO

 RMS     Displacement   =   0.014639     0.001200     = NO

 Predicted change in = Energy=3D-1.662896D-05"
Then,
 "Convergence limit = is  0.750E-04 MaxStp=3D 10000 StMxLn=3D 3.00D-04 StpMin=3D = 1.00D-06.

 Convergence criteria     =         0.00011250 0.00007500 0.00045000 = 0.00030000

  Step  NS  ND Rises OKQ   = Scale  Max. Force  RMS Force Max. Disp.  RMS Disp.   =   Energy   Flag

     1 =   0   0   F    T  1.00D+00 0.00017298 = 0.00001595 0.00017298 0.00001595    0.3068252 = -+++

     2   0   0   = F    T  1.47D+00 0.00007243 0.00000955 0.00013885 = 0.00001595    0.3068252 = =3D=3D=3D=3D

 Energy=3D    0.306825172 =  "

Finally,

 " Item =               Value     = Threshold  Converged?

 Maximum Force =            0.000070     0.000450 =     YES

 RMS   =   Force            0.000010   =   0.000300     YES

 Maximum = Displacement          NaN     = 0.001800     YES

 RMS   =   Displacement          NaN     = 0.001200     YES

 Predicted change = in Energy=3D         =  NaN"

For the = other UFF trial, there were more results for the Energy word, so I guess = it went slightly better, I will just paste shorter versions starting = > from the top of the output:

"Step  NS =  ND Rises OKQ   Scale  Max. Force  RMS Force Max. = Disp.  RMS Disp.     Energy   = Flag

     1   0   0   = F    T  1.00D+00 0.00000000 0.00000000 0.00000000 = 0.00000000    0.8772618 = =3D=3D=3D=3D

 Energy=3D    0.877261757 =     NIter=3D   0."
" Energy=3D   =  0.849329056"
" Energy=3D   =  0.813651610"
" Energy=3D   =  0.771900194"

"Energy=3D   =  0.724817194 "
.....
" Energy=3D   =  0.623211212"
" Energy=3D   =  0.612600532"

 Item   =             Value     Threshold =  Converged?

 Maximum Force =            0.037731     0.000450 =     NO

 RMS   =   Force            0.005556   =   0.000300     NO

 Maximum = Displacement     0.051140     0.001800     = NO

 RMS     Displacement   =   0.007356     0.001200     = NO

 Predicted change in = Energy=3D-1.136353D-02

 Optimization = stopped.

    -- Number of steps exceeded, =  NStep=3D  10

 

 

I do not have an atom = type or anything for tungsten, the input of the UFF looks = like:

# opt=3Dcalcfc uff = geom=3Dconnectivity

 

I used the ones = available in Gaussian 09 , UFF, as I said before.

It has 60 = atoms, I realized the typo, and I was waiting for someone to notice = thanks.

Yes, for the later jobs I am, but those did not finish on = time during the interactive session.

Unfortunately I am way past = my allocated hours per month so I get very low priorities in my jobs = now.
 
Guess=3DRead does seem to be working with the later = jobs, and I do believe the tungsten is in the correct electronic = state. 

Just a friendly reminder that before Gaussian, I = preoptimized the structures first in chem3d using MM2 then in Avogadro = using UFF. So I was pretty surprised to see that Gaussian = failed.

Thank you everybody for the replies. I hope my DFT on = queue will pass this time.

Sincerely,

Daniel Morales = Salazar

Bachelor of = Science in Chemistry, Georgia Institute of Technology

PhD = student, Department of Chemistry - =C3=85ngstr=C3=B6m Laboratory =

Uppsala = University

Box = 523

SE-751 20 = Uppsala

Sweden<= /o:p>

 

On Mon, = May 16, 2016 at 10:15 PM, Daniel Morales Salazar <danielmoralessalazar91%gmail.com> = wrote:

Hello everybody,

Thanks a lot for the = replies.

Dear Dr. Layec, I just realized that the only try = that passed had the following input:

# opt=3D(calcfc, loose, = cartesian) pm6 nosymm scf=3Dqc


Dear Dr. Molt, I am not = sure if I understood your question correctly, but I believe tungsten is = a singlet in these cases, the spin question, I am not sure but, should = it be zero? I am not sure how to answer this question right about now = (need to read my organometallics textbook! :))
By the way I forgot to = mention on the original post that I am trying DFT methods as well but = since they are taking so long to finish I started the semi-empirical = calculations thinking they would be straight forward (oh was I wrong). = For the DFT I am using a combination of basis sets combined with = pseudo-core potentials for the tungsten

C H O P S 0

6-311G**

****

W = 0

MWB

****

 

W = 0

ECP60MWB 5 60

Ultimately, it did = not pass on time so I will restart from the last geometry = soon.

There were a couple of PM6

I also thought about = making the calculation with smaller atoms such as chromium and maybe = changing the phenyl ligands for methyl groups, but being a = "dimeric" structure, I do not want to obtain something = completely different using smaller ligands.

Dear Dr. Shobe,
With the Amber it crashed = immediately, I am assuming tungsten was not = parametr


Daniel--

A few questions, that may be useful to others even if = not to me :-)

First = regarding the MM methods.  The error message given is pretty = generic.  Does the calculation produce any intermediate geometries, = or does it crash on the first geometric-optimization step?  If = there are intermediate geometries,does the energy decrease from step to = step, or is there a sudden increase in energy?  Do you even have an = atom type and parameters for tungsten?  Which MM force field are = you using?

[I would have = advised opt=3Dcalcall as a last resort, but given the size of your = molecule (which is surely even bigger than the formula you actually = wrote implies: how many carbon atoms again? :-) I might have second = thoughts on that.  Hopefully someone has a better = idea.]

About the = semiemprical method (PM6).  It appears from the error message that = you are not getting a decent wavefunction.  Are you using = guess=3Dread to get the wavefunction from the checkpoint file in which = you were able to optimize with opt=3Dloose?  (Or does guess=3Dread = even work with semiempirical methods?)  Are you sure everything = (especially the tungsten moieties) are in the correct electronic = state? 

Hope this = helps,--David Shobe

 

SCF = Energy                   =               R     = -1.229246327147848E+00

Total Energy             =                   R   =   -1.229246327147848E+00

RMS Force             =                     =  R     =  2.869324126432187E-04

 



 

On Sat, May 14, 2016 at 10:42 PM, David Shobe = avidshobe-$-yahoo.com = <owner-chemistry%ccl.net> = wrote:

Daniel--
A few questions, that may be useful to = others even if not to me :-)
First regarding the MM methods.  = The error message given is pretty generic.  Does the calculation = produce any intermediate geometries, or does it crash on the first = geometric-optimization step?  If there are intermediate = geometries,does the energy decrease from step to step, or is there a = sudden increase in energy?  Do you even have an atom type and = parameters for tungsten?  Which MM force field are you using?
[I = would have advised opt=3Dcalcall as a last resort, but given the size of = your molecule (which is surely even bigger than the formula you actually = wrote implies: how many carbon atoms again? :-) I might have second = thoughts on that.  Hopefully someone has a better idea.]
About = the semiemprical method (PM6).  It appears from the error message = that you are not getting a decent wavefunction.  Are you using = guess=3Dread to get the wavefunction from the checkpoint file in which = you were able to optimize with opt=3Dloose?  (Or does guess=3Dread = even work with semiempirical methods?)  Are you sure everything = (especially the tungsten moieties) are in the correct electronic = state? 
Hope this helps,--David = Shobe







 On Saturday, May 14, 2016 = 9:10 AM, Daniel Morales Salazar danielmoralessalazar91]_[gmail.com = <owner-chemistry++ccl.net> wrote:



Sent to CCL by: = "Daniel  Morales Salazar" [danielmoralessalazar91*|*gmail.com]
Hello,

I am trying to = optimize a molecule with the chemical formula CH52O18P4S4W2, which = contains thiophenes-phospholes, phenyl groups, and
tungsten = pentacarbonyl substituents.

It is a large and especially bulky = molecule. I have tried using MM and
Semi-empirical methods (PM6) = unsuccessfully. The only converged trial so
far was one with the = "loose" keyword using PM6, which crashed in the
following = calculation with stricter parameters when I did not use the
keyword. = I have tried the keywords calcfc, qc, cartesian, etc.

Any advice = for these types of cases?

Semi-empirical jobs crash with the = message:

"Symmetry turned off by external = request.
 DSYEV returned Info=3D        =   2 IAlg=3D 2 N=3D    3 NDim=3D    3 = NE2=3D         
2.
 Diagonalization = in DiagDN failed."

MM methods crash with the = message:

" Error termination request processed by link = 9999."

I have the feeling that the initial geometries are = not so bad even! Thank
you very much for your = help.

Sincerely,

Daniel Morales = Salazar



-=3D This is automatically added to each message = by the mailing script =3D-         =  Subscribe/Unsubscribe:
     Job: http://www.ccl.net/jobs     =  ------_Part_2073303_152685841.1463258551881
Content-Type: = text/html; charsetUTF-8
Content-Transfer-Encoding: = quoted-printable

<html><head></head><body>= <div style=3D"color:#000; background-color:#fff; = font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida = Grande, sans-serif;font-size:13px"><div = id=3D"yiv3733130765"><div = id=3D"yui_3_16_0_ym19_1_1463251158989_27956"><div = style=3D"color:#000;background-color:#fff;font-family:HelveticaNeue,= Helvetica Neue, Helvetica, Arial, Lucida Grande, = sans-serif;font-size:13px;" = id=3D"yui_3_16_0_ym19_1_1463251158989_27955"><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">Da= niel--</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">A = few questions, that may be useful to others even if not to me = :-)</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">Fi= rst regarding the MM methods. &nbsp;The error message given is = pretty generic. &nbsp;Does the calculation produce any intermediate = geometries, or does it crash on the first geometric-optimization step? = &nbsp;If there are intermediate geometries,does the energy decrease = > from step to step, or is there a sudden increase in energy? &nbsp;Do = you even have an atom type and parameters for tungsten? &nbsp;Which = MM force field are you using?</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" = dir=3D"ltr">[I would have advised opt=3Dcalcall as a last = resort, but given the size of your molecule (which is surely even bigger = than the formula you actually wrote implies: how many carbon atoms = again? :-) I might have second thoughts on that. &nbsp;Hopefully = someone has a better idea.]</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br clear=3D"none"></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" = dir=3D"ltr">About the semiemprical method (PM6). = &nbsp;It appears from the error message that you are not getting a = decent wavefunction. &nbsp;Are you using guess=3Dread to get the = wavefunction from the checkpoint file in which you were able to optimize = with opt=3Dloose? &nbsp;(Or does guess=3Dread even work with = semiempirical methods?) &nbsp;Are you sure everything (especially = the tungsten moieties) are in the correct electronic = state?&nbsp;</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" = dir=3D"ltr"><br></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" = dir=3D"ltr">Hope this helps,</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609" = dir=3D"ltr">--David Shobe</div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br clear=3D"none"></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22609">&l= t;br clear=3D"none"></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_22613">&l= t;br clear=3D"none"></div><div = id=3D"yiv3733130765yui_3_16_0_ym19_1_1463251158989_23060">&l= t;br clear=3D"none"></div><div = class=3D"yiv3733130765qtdSeparateBR" = id=3D"yui_3_16_0_ym19_1_1463251158989_27957"><br = clear=3D"none"><br = clear=3D"none"></div></div></div></div&= gt;<div class=3D".yiv3733130765yahoo_quoted"> <div = style=3D"font-family:HelveticaNeue, Helvetica Neue, Helvetica, = Arial, Lucida Grande, sans-serif;font-size:13px;"> <div = style=3D"font-family:HelveticaNeue, Helvetica Neue, Helvetica, = Arial, Lucida Grande, sans-serif;font-size:16px;"> <div = class=3D"qtdSeparateBR"><br><br></div><= div class=3D"yiv3733130765yqt3542491216" = id=3D"yiv3733130765yqtfd16282"><div = dir=3D"ltr"><font size=3D"2" = face=3D"Arial"> On Saturday, May 14, 2016 9:10 AM, Daniel = Morales Salazar danielmoralessalazar91]_[gmail.com &lt;owner-chemistry++ccl.net&gt; = wrote:<br clear=3D"none"></font></div>  = <br clear=3D"none"><br clear=3D"none"> = <div class=3D"yiv3733130765y_msg_container"><br = clear=3D"none">Sent to CCL by: "Daniel&nbsp; = Morales Salazar" [danielmoralessalazar91*|*gmail.com]<br = clear=3D"none">Hello, <br = clear=3D"none"><br clear=3D"none">I am = trying to optimize a molecule with the chemical formula CH52O18P4S4W2, = which contains thiophenes-phospholes, phenyl groups, and <br = clear=3D"none">tungsten pentacarbonyl substituents.<br = clear=3D"none"><br clear=3D"none">It is a = large and especially bulky molecule. I have tried using MM and <br = clear=3D"none">Semi-empirical methods (PM6) unsuccessfully. = The only converged trial so <br clear=3D"none">far was = one with the "loose" keyword using PM6, which crashed in the = <br clear=3D"none">following calculation with stricter = parameters when I did not use the <br = clear=3D"none">keyword. I have tried the keywords calcfc, = qc, cartesian, etc. <br clear=3D"none"><br = clear=3D"none">Any advice for these types of cases?<br = clear=3D"none"><br = clear=3D"none">Semi-empirical jobs crash with the = message:<br clear=3D"none"><br = clear=3D"none">"Symmetry turned off by external = request.<br clear=3D"none"> DSYEV returned = Info=3D&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;  2 = IAlg=3D 2 N=3D&nbsp; &nbsp;  3 NDim=3D&nbsp; = &nbsp;  3 NE2=3D&nbsp; &nbsp; &nbsp; &nbsp; = &nbsp;  <br clear=3D"none">2.<br = clear=3D"none"> Diagonalization in DiagDN = failed."<br clear=3D"none"><br = clear=3D"none">MM methods crash with the message:<br = clear=3D"none"><br clear=3D"none">" = Error termination request processed by link 9999."<br = clear=3D"none"><br clear=3D"none">I have = the feeling that the initial geometries are not so bad even! Thank = <br clear=3D"none">you very much for your help.<br = clear=3D"none"><br = clear=3D"none">Sincerely,<br = clear=3D"none"><br clear=3D"none">Daniel = Morales Salazar<br clear=3D"none"><br = clear=3D"none"><br clear=3D"none"><br = clear=3D"none">-=3D This is automatically added to each = message by the mailing script =3D-<br clear=3D"none">To = recover the email address of the author of the message, please = change<br clear=3D"none">the strange characters on the = top line to the ++ sign. 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-- =

Daniel Morales = Salazar

Bachelor of Science in Chemistry, Georgia = Institute of Technology

PhD = student, Department of Chemistry - = =C3=85ngstr=C3=B6m Laboratory 

Uppsala = University 

Box = 523

SE-751 20 = Uppsala

Sweden

 

 



 

-- =

Daniel = Morales Salazar

Bachelor of = Science in Chemistry, Georgia Institute of = Technology

PhD = student, Department of Chemistry - = =C3=85ngstr=C3=B6m Laboratory 

Uppsala University 

Box 523

SE-751 20 Uppsala

Sweden

 

 

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