From owner-chemistry@ccl.net Wed May 15 13:48:01 2019 From: "Fedor Goumans goumans^^^scm.com" To: CCL Subject: CCL: Amsterdam Modeling Suite 2019 released Message-Id: <-53729-190515121705-18407-8/D/dF8hDclIKDUE5T3HnA,server.ccl.net> X-Original-From: "Fedor Goumans" Date: Wed, 15 May 2019 12:17:04 -0400 Sent to CCL by: "Fedor Goumans" [goumans[A]scm.com] Dear computational chemists, The SCM team is proud to announce the new release of the Amsterdam Modeling Suite, AMS2019! https://www.scm.com/AMS2019 Some highlights include: On the electronic structure side of things we are happy to offer Grimmes GFN1-xTB tight binding method, geometry optimizations with a polarizable force field (DRF) in ADF, the DFT-1/2 method in BAND for accurate band gaps and the SM12 solvation method for 1D (e.g. nanotubes) and 2D (surfaces) periodic systems. The AMSdriver has been expanded considerably. For instance Grand Canonical Monte Carlo, the molecule & gun and sink (CVD, sputtering) and accelerated reactive dynamics can now also be used with electronic structure methods as well as with the ReaxFF engine. Small ReaxFF jobs can be considerably accelerated with OpenMP, and GUI capabilities for building and analyzing training sets help with (re)parameterizing reactive force fields. COSMO-RS and COSMO-SAC predictions can now be made on polymers for solubilities, Flory-Huggins Chi paramaters and other thermodynamic properties. We look forward to your feedback and suggestions for future development! We also invite you to try out our software: https://www.scm.com/free-trial With kind regards, Fedor Goumans Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials From owner-chemistry@ccl.net Wed May 15 16:32:00 2019 From: "Reza Shojaei shojaei81*o*gmail.com" To: CCL Subject: CCL: cooperation on scientific project Message-Id: <-53730-190515154227-6445-uWXXwRITywkpw4AelX/OCw-x-server.ccl.net> X-Original-From: "Reza Shojaei" Date: Wed, 15 May 2019 15:42:25 -0400 Sent to CCL by: "Reza Shojaei" [shojaei81#,#gmail.com] Dear ccl users, Due to lack of computational facilities in our group, we are looking for collaborations with other groups. My cv is accessible via: http://sci.sut.ac.ir/showcvdetail.aspx?id=26 but I am not only limited to these topics. Please send me an email if you are also interested. Shojaei81###gmail.com Regards, Reza From owner-chemistry@ccl.net Wed May 15 18:31:00 2019 From: "Abe Wang awang-*-collaborativedrug.com" To: CCL Subject: CCL: Free Webinar: Better Science through Metadata Message-Id: <-53731-190515150138-28609-rSPM2zo5G9RZcCA565d47w++server.ccl.net> X-Original-From: "Abe Wang" Date: Wed, 15 May 2019 15:01:37 -0400 Sent to CCL by: "Abe Wang" [awang() collaborativedrug.com] One of the most important assets in science is data, but how valuable is that data if we do not understand the metadata behind it? Please join our expert panel of scientists, Dr. Ellen Berg (Eurofins and Alto Predict) and Dr. Isabella Feierberg (AstraZeneca) as they discuss the importance of metadata and their vision for how assay annotation will shape the future of drug discovery. Better Science through Metadata Thursday, June 13th at 9:00 am PDT, 12:00 pm EDT and 16:00 GMT. Reserve your seat now (limited): https://hubs.ly/H0hVpyw0 Abe Wang Collaborative Drug Discovery, Inc. awang###collaborativedrug.com From owner-chemistry@ccl.net Wed May 15 20:56:00 2019 From: "Rafal Gorniak edie]_[amu.edu.pl" To: CCL Subject: CCL:G: calculation of polarizability in G09 Message-Id: <-53732-190515184010-23693-7a5ueLdfayOOfFfqrdYsqA ~ server.ccl.net> X-Original-From: "Rafal Gorniak" Date: Wed, 15 May 2019 18:40:08 -0400 Sent to CCL by: "Rafal Gorniak" [edie++amu.edu.pl] Hi all, I am interested in the calculation of polarizability in G09. I have issues with solving a linear eq. at CPHF . I tried simple basis set (sto-3g) basis set calculation checkpoint file moving to larger basis set DFT B3LYP but also get the same error. Any suggestions how to solve that problem? #p wb97xd/6-31++g(d,p) CPHF=RdFreq geom=connectivity polar integral=(grid=ultrafine,acc2e=12) (.....) Cycle 3 Pass 1 IDiag 1: E= -799.137840038369 Delta-E= -0.164694409092 Rises=F Damp=F DIIS: error= 9.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -799.137840038369 IErMin= 3 ErrMin= 9.30D-03 ErrMax= 9.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-02 BMatP= 9.70D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.30D-02 Coeff-Com: -0.175D+00 0.520D+00 0.656D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.471D+00 0.688D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.61D-04 MaxDP=3.67D-02 DE=-1.65D-01 OVMax= 5.53D-02 Cycle 4 Pass 1 IDiag 1: E= -799.165908417679 Delta-E= -0.028068379310 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -799.165908417679 IErMin= 4 ErrMin= 4.22D-03 ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 4.74D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: -0.669D-01 0.140D+00 0.331D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D-01 0.988D+00 Coeff: -0.641D-01 0.134D+00 0.318D+00 0.613D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=1.22D-02 DE=-2.81D-02 OVMax= 1.28D-02 Cycle 5 Pass 1 IDiag 1: E= -799.169148309937 Delta-E= -0.003239892258 Rises=F Damp=F DIIS: error= 7.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -799.169148309937 IErMin= 5 ErrMin= 7.31D-04 ErrMax= 7.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 5.08D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03 Coeff-Com: -0.311D-01 0.608D-01 0.155D+00 0.333D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.309D-01 0.603D-01 0.153D+00 0.331D+00 0.486D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=2.70D-03 DE=-3.24D-03 OVMax= 3.81D-03 Cycle 6 Pass 1 IDiag 1: E= -799.169304986942 Delta-E= -0.000156677005 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -799.169304986942 IErMin= 6 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 2.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.651D-03-0.248D-02-0.326D-02 0.152D-01 0.160D+00 0.830D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.650D-03-0.248D-02-0.325D-02 0.151D-01 0.160D+00 0.830D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=8.15D-04 DE=-1.57D-04 OVMax= 1.25D-03 Cycle 7 Pass 1 IDiag 1: E= -799.169311949231 Delta-E= -0.000006962289 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -799.169311949231 IErMin= 7 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 9.20D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.474D-02-0.993D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00 Coeff-Com: 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.343D-01 Coeff-En: 0.966D+00 Coeff: 0.474D-02-0.992D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00 Coeff: 0.536D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=3.13D-04 DE=-6.96D-06 OVMax= 4.95D-04 Cycle 8 Pass 1 IDiag 1: E= -799.169315053941 Delta-E= -0.000003104710 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -799.169315053941 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01 Coeff-Com: 0.893D-01 0.947D+00 Coeff: 0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01 Coeff: 0.893D-01 0.947D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.72D-06 MaxDP=1.26D-04 DE=-3.10D-06 OVMax= 2.35D-04 Cycle 9 Pass 1 IDiag 1: E= -799.169315256676 Delta-E= -0.000000202735 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -799.169315256676 IErMin= 9 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 9.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01 Coeff-Com: -0.239D-01 0.215D+00 0.860D+00 Coeff: -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01 Coeff: -0.239D-01 0.215D+00 0.860D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.74D-05 DE=-2.03D-07 OVMax= 1.26D-04 Cycle 10 Pass 1 IDiag 1: E= -799.169315291027 Delta-E= -0.000000034351 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -799.169315291027 IErMin=10 ErrMin= 5.67D-06 ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01 Coeff-Com: -0.288D-01-0.828D-01 0.426D+00 0.703D+00 Coeff: -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01 Coeff: -0.288D-01-0.828D-01 0.426D+00 0.703D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=1.68D-05 DE=-3.44D-08 OVMax= 7.99D-05 Cycle 11 Pass 1 IDiag 1: E= -799.169315301569 Delta-E= -0.000000010541 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -799.169315301569 IErMin=11 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 4.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03 Coeff-Com: -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00 Coeff: -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03 Coeff: -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=1.09D-05 DE=-1.05D-08 OVMax= 4.73D-05 Cycle 12 Pass 1 IDiag 1: E= -799.169315304306 Delta-E= -0.000000002738 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -799.169315304306 IErMin=12 ErrMin= 9.75D-07 ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02 Coeff-Com: 0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00 Coeff: 0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02 Coeff: 0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=7.66D-06 DE=-2.74D-09 OVMax= 3.44D-05 Cycle 13 Pass 1 IDiag 1: E= -799.169315305285 Delta-E= -0.000000000979 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -799.169315305285 IErMin=13 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 3.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03 Coeff-Com: 0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01 Coeff-Com: 0.108D+01 Coeff: 0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03 Coeff: 0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01 Coeff: 0.108D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=3.62D-06 DE=-9.79D-10 OVMax= 1.72D-05 Cycle 14 Pass 1 IDiag 1: E= -799.169315305468 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -799.169315305468 IErMin=14 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03 Coeff-Com: -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01 Coeff-Com: 0.625D-01 0.109D+01 Coeff: -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03 Coeff: -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01 Coeff: 0.625D-01 0.109D+01 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=1.10D-06 DE=-1.83D-10 OVMax= 7.11D-06 Cycle 15 Pass 1 IDiag 1: E= -799.169315305487 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -799.169315305487 IErMin=15 ErrMin= 9.34D-08 ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03 Coeff-Com: -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01 Coeff-Com: -0.159D+00 0.538D+00 0.681D+00 Coeff: -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03 Coeff: -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01 Coeff: -0.159D+00 0.538D+00 0.681D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=3.73D-07 DE=-1.86D-11 OVMax= 2.42D-06 Cycle 16 Pass 1 IDiag 1: E= -799.169315305490 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -799.169315305490 IErMin=16 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03 Coeff-Com: 0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01 Coeff-Com: -0.890D-01-0.197D+00 0.282D+00 0.971D+00 Coeff: 0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03 Coeff: 0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01 Coeff: -0.890D-01-0.197D+00 0.282D+00 0.971D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.15D-07 DE=-2.73D-12 OVMax= 1.79D-06 Cycle 17 Pass 1 IDiag 1: E= -799.169315305491 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -799.169315305491 IErMin=17 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 3.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04 Coeff-Com: 0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01 Coeff-Com: -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00 Coeff: 0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04 Coeff: 0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01 Coeff: -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=1.11D-07 DE=-1.36D-12 OVMax= 5.08D-07 SCF Done: E(RwB97XD) = -799.169315305 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0070 KE= 7.935881759155D+02 PE=-2.855775318387D+03 EE= 7.874571223704D+02 Leave Link 502 at Wed May 8 14:51:40 2019, MaxMem= 6710886400 cpu: 149.0 (Enter /opt/apps/gaussian/09.d.01/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 206 NBasis= 206 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 206 NOA= 42 NOB= 42 NVA= 164 NVB= 164 **** Warning!!: The largest alpha MO coefficient is 0.12765132D+02 Leave Link 801 at Wed May 8 14:51:40 2019, MaxMem= 6710886400 cpu: 0.3 (Enter /opt/apps/gaussian/09.d.01/g09/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 6710886094 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 and R3 ints in memory in canonical form, NReq=913652918. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations separately, MaxMat= 0. Doing perturbations at frequencies 0.000000 0.260000 There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=4.85D-01 Max=4.06D+01 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=1.45D+01 Max=1.12D+03 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=3.46D+02 Max=2.01D+04 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=9.58D+03 Max=7.06D+05 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=2.57D+05 Max=1.48D+07 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=3.52D+06 Max=2.29D+08 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=4.47D+07 Max=3.34D+09 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=7.86D+08 Max=5.23D+10 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=8.74D+09 Max=4.98D+11 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=9.72D+10 Max=7.36D+12 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=1.34D+12 Max=8.03D+13 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=9.71D+12 Max=5.03D+14 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=7.88D+13 Max=4.36D+15 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=6.53D+14 Max=3.25D+16 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=3.79D+15 Max=2.29D+17 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=2.76D+16 Max=1.25D+18 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=1.61D+17 Max=8.43D+18 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=7.59D+17 Max=4.02D+19 NDo= 6 LinEq1: Iter= 18 NonCon= 6 RMS=3.69D+18 Max=1.84D+20 NDo= 6 LinEq1: Iter= 19 NonCon= 6 RMS=1.93D+19 Max=1.37D+21 NDo= 6 LinEq1: Iter= 20 NonCon= 6 RMS=1.47D+20 Max=8.99D+21 NDo= 6 LinEq1: Iter= 21 NonCon= 6 RMS=7.49D+20 Max=5.45D+22 NDo= 6 LinEq1: Iter= 22 NonCon= 3 RMS=4.42D+21 Max=1.96D+23 NDo= 6 LinEq1: Iter= 23 NonCon= 3 RMS=1.29D+22 Max=8.82D+23 NDo= 3 LinEq1: Iter= 24 NonCon= 3 RMS=6.80D+22 Max=3.53D+24 NDo= 3 LinEq1: Iter= 25 NonCon= 3 RMS=2.17D+23 Max=1.01D+25 NDo= 3 LinEq1: Iter= 26 NonCon= 3 RMS=6.08D+23 Max=3.56D+25 NDo= 3 LinEq1: Iter= 27 NonCon= 3 RMS=1.52D+24 Max=9.12D+25 NDo= 3 LinEq1: Iter= 28 NonCon= 3 RMS=6.42D+24 Max=4.61D+26 NDo= 3 LinEq1: Iter= 29 NonCon= 3 RMS=2.12D+25 Max=1.13D+27 NDo= 3 LinEq1: Iter= 30 NonCon= 3 RMS=6.23D+25 Max=3.09D+27 NDo= 3 LinEq1: Iter= 31 NonCon= 3 RMS=1.46D+26 Max=9.87D+27 NDo= 3 LinEq1: Iter= 32 NonCon= 3 RMS=4.20D+26 Max=2.55D+28 NDo= 3 LinEq1: Iter= 33 NonCon= 3 RMS=7.45D+26 Max=3.97D+28 NDo= 3 LinEq1: Iter= 34 NonCon= 3 RMS=1.69D+27 Max=8.33D+28 NDo= 3 LinEq1: Iter= 35 NonCon= 3 RMS=3.74D+27 Max=2.11D+29 NDo= 3 LinEq1: Iter= 36 NonCon= 3 RMS=6.91D+27 Max=3.53D+29 NDo= 3 LinEq1: Iter= 37 NonCon= 3 RMS=1.68D+28 Max=9.24D+29 NDo= 3 LinEq1: Iter= 38 NonCon= 3 RMS=2.99D+28 Max=1.23D+30 NDo= 3 LinEq1: Iter= 39 NonCon= 3 RMS=4.02D+28 Max=1.94D+30 NDo= 3 LinEq1: Iter= 40 NonCon= 3 RMS=6.46D+28 Max=3.09D+30 NDo= 3 LinEq1: Iter= 41 NonCon= 3 RMS=9.54D+28 Max=3.82D+30 NDo= 3 LinEq1: Iter= 42 NonCon= 3 RMS=1.29D+29 Max=4.15D+30 NDo= 3 LinEq1: Iter= 43 NonCon= 3 RMS=1.50D+29 Max=5.33D+30 NDo= 3 LinEq1: Iter= 44 NonCon= 3 RMS=1.88D+29 Max=8.67D+30 NDo= 3 LinEq1: Iter= 45 NonCon= 3 RMS=2.17D+29 Max=7.94D+30 NDo= 3 LinEq1: Iter= 46 NonCon= 3 RMS=2.35D+29 Max=1.05D+31 NDo= 3 LinEq1: Iter= 47 NonCon= 3 RMS=3.22D+29 Max=1.41D+31 NDo= 3 LinEq1: Iter= 48 NonCon= 3 RMS=4.41D+29 Max=2.60D+31 NDo= 3 LinEq1: Iter= 49 NonCon= 3 RMS=5.42D+29 Max=2.76D+31 NDo= 3 LinEq1: Iter= 50 NonCon= 3 RMS=7.38D+29 Max=3.02D+31 NDo= 3 LinEq1: Iter= 51 NonCon= 3 RMS=8.58D+29 Max=3.63D+31 NDo= 3 LinEq1: Iter= 52 NonCon= 3 RMS=1.01D+30 Max=4.17D+31 NDo= 3 LinEq1: Iter= 53 NonCon= 3 RMS=1.45D+30 Max=6.02D+31 NDo= 3 LinEq1: Iter= 54 NonCon= 3 RMS=1.74D+30 Max=5.87D+31 NDo= 3 LinEq1: Iter= 55 NonCon= 3 RMS=2.04D+30 Max=8.18D+31 NDo= 3 LinEq1: Iter= 56 NonCon= 3 RMS=2.56D+30 Max=1.10D+32 NDo= 3 LinEq1: Iter= 57 NonCon= 3 RMS=3.17D+30 Max=1.73D+32 NDo= 3 LinEq1: Iter= 58 NonCon= 3 RMS=4.72D+30 Max=2.24D+32 NDo= 3 LinEq1: Iter= 59 NonCon= 3 RMS=4.50D+30 Max=1.29D+32 NDo= 3 LinEq1: Iter= 60 NonCon= 3 RMS=3.95D+30 Max=1.90D+32 NDo= 3 LinEq1: Iter= 61 NonCon= 3 RMS=4.53D+30 Max=2.02D+32 NDo= 3 LinEq1: Iter= 62 NonCon= 3 RMS=5.01D+30 Max=2.24D+32 NDo= 3