From owner-chemistry@ccl.net Mon Apr 19 10:48:00 2010 From: "xunlei ding dingxunlei,+,gmail.com" To: CCL Subject: CCL: [GaussView] How to save the preferences to a file? Message-Id: <-41676-100419043910-21384-bp19kU4CXFImbhAxlK1Mmw * server.ccl.net> X-Original-From: xunlei ding Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 19 Apr 2010 15:42:36 +0800 MIME-Version: 1.0 Sent to CCL by: xunlei ding [dingxunlei(~)gmail.com] Dear All, Can the preferences of GaussView to be saved to a file, so I can reload it on a different computer? It is known that the "default" preferences can be reloaded. But how about the customed one? Thank you very much! Ding From owner-chemistry@ccl.net Mon Apr 19 13:21:00 2010 From: "Jamin Krinsky jamink ~~ berkeley.edu" To: CCL Subject: CCL: [GaussView] How to save the preferences to a file? Message-Id: <-41677-100419130552-3036-jVWJv+MbWzSFSRqCVQK7DQ(a)server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 19 Apr 2010 10:05:42 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink_-_berkeley.edu] Hi Ding, On linux, at least, the preferences file "gaussview5rc" (if you're using GV5) is created automatically in .qt, a hidden sub-directory of your home directory. Simply copy that to the corresponding location on another computer. We do that with all of our user accounts. I'm sure it will be different in the Windows version but I assume you can do something analogous (but not going between OSs). Jamin On Mon, Apr 19, 2010 at 12:42 AM, xunlei ding dingxunlei,+,gmail.com wrote: > > Sent to CCL by: xunlei ding [dingxunlei(~)gmail.com] > Dear All, > > Can the preferences of GaussView to be saved to a file, so I can > reload it on a different computer? > It is known that the "default" preferences can be reloaded. > But how about the customed one? > > Thank you very much! > > Ding > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > > --=20 Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink|a|berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Mon Apr 19 13:56:00 2010 From: "Jamin Krinsky jamink()berkeley.edu" To: CCL Subject: CCL:G: CCSD and MP2 Optimization error, but not for DFT?? Message-Id: <-41678-100419132235-26570-d13bc3mUg8HuskBwXZnnXQ!^!server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Date: Mon, 19 Apr 2010 10:22:25 -0700 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink]-[berkeley.edu] Dear Soren, I have been seeing this problem quite often since switching to G09. I'm starting to think it comes from a bug in the new geometry optimization algorithm (GEDIIS). I haven't tried this personally but you might try using OPT=3DRFO to request the algorithm that was the default in G03. Regards, Jamin On Fri, Apr 16, 2010 at 4:44 PM, Soren Eustis soreneustis ~~ gmail.com wrote: > Greetings, > > =A0=A0I am working on a simple system: =A0M3O- (M=3DLi, K, Na, etc...). = =A0I am able > to get triplet and singlet ground states to converge fine with DFT, but w= hen > I take those same geometries and submit them using MP2 or CCSD the job > always fails after several (sometimes more) iterations. =A0The error is t= hat > the coordinate system is inconsistent and =91small interatomic distances= =92 were > encountered. =A0The geometry at the final iteration is not even printed, = and I > see NaN (empty set) for some RMS values. > > This is really odd. =A0I have tried my normal geometry opt tricks (nrscal= e, > maxstep), but no luck. =A0This problem seems larger than that. =A0Here is= the > top and bottom of the output: > > %mem=3D8gb > =A0%nprocshared=3D8 > =A0Will use up to =A0=A0=A08 processors via shared memory. > =A0%CHK=3Doutput.chk > =A0---------------------------------------------------------------------- > =A0#P CCSD/6-311++G(3d,3p) IOP(1/88=3D1) SCF(TIGHT,XQC) OPT(TIGHT,maxcycl= e=3D > =A0300) FREQ(noraman) NOSYMMETRY > =A0---------------------------------------------------------------------- > > > > ....... > > Berny optimization. > =A0Using GEDIIS/GDIIS optimizer. > =A0Internal =A0Forces: =A0Max =A0=A0=A0=A00.000930246 RMS =A0=A0=A0=A00.0= 00664259 > =A0Search for a local minimum. > =A0Step number =A0=A03 out of a maximum of =A0100 > =A0All quantities printed in internal units (Hartrees-Bohrs-Radians) > =A0RMS Force =3D .66426D-03 SwitMx=3D.10000D-02 MixMth=3D 2 > =A0Mixed Optimization -- En-DIIS/RFO-DIIS > =A0Update second derivatives using D2CorX and points =A0=A0=A01 =A0=A0=A0= 2 =A0=A0=A03 > =A0DE=3D -7.87D-05 DEPred=3D-7.32D-05 R=3D 1.08D+00 > =A0SS=3D =A01.41D+00 =A0RLast=3D 3.79D-02 DXNew=3D 5.0454D-01 1.1371D-01 > =A0Trust test=3D 1.08D+00 RLast=3D 3.79D-02 DXMaxT set to 3.00D-01 > =A0The second derivative matrix: > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0R1 =A0=A0=A0=A0=A0=A0=A0R2 =A0=A0=A0=A0=A0=A0=A0R3 =A0=A0=A0=A0=A0=A0= =A0R4 =A0=A0=A0=A0=A0=A0=A0R5 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R1 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A00.17194 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R2 =A0=A0=A0=A0=A0=A0=A0=A0=A0-0.02094 = =A0=A00.17194 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R3 =A0=A0=A0=A0=A0=A0=A0=A0=A0-0.02094 = =A0-0.02094 =A0=A00.17194 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R4 =A0=A0=A0=A0=A0=A0=A0=A0=A0-0.00302 = =A0-0.00302 =A0-0.00302 =A0=A00.01693 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R5 =A0=A0=A0=A0=A0=A0=A0=A0=A0-0.00301 = =A0-0.00301 =A0-0.00301 =A0-0.00378 =A0=A00.01694 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R6 =A0=A0=A0=A0=A0=A0=A0=A0=A0-0.00302 = =A0-0.00302 =A0-0.00302 =A0-0.00379 =A0-0.00378 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0R6 > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0R6 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A00.01693 > =A0Use linear search instead of GDIIS. > =A0=A0=A0=A0=A0Eigenvalues --- =A0=A0=A00.00869 =A0=A00.02071 =A0=A00.020= 72 =A0=A00.13074 =A0=A00.19288 > =A0=A0=A0=A0=A0Eigenvalues --- =A0=A0=A00.19288 > =A0RFO step: =A0Lambda=3D-2.29742560D-04 EMin=3D 8.68925581D-03 > =A0Quartic linear search produced a step of =A01.43713. > =A0Iteration =A01 RMS(Cart)=3D =A00.34299183 RMS(Int)=3D =A00.11881741 > =A0Iteration =A02 RMS(Cart)=3D =A00.23882000 RMS(Int)=3D =A00.04698067 > =A0New curvilinear step failed, DQL=3D 3.65D-02 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.30937004 RMS(Int)=3D =A00.10049878 > =A0Iteration =A02 RMS(Cart)=3D =A00.22088439 RMS(Int)=3D =A00.04067145 > =A0New curvilinear step failed, DQL=3D 5.98D-02 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.27574815 RMS(Int)=3D =A00.08414942 > =A0Iteration =A02 RMS(Cart)=3D =A00.20316690 RMS(Int)=3D =A00.03476852 > =A0New curvilinear step failed, DQL=3D 9.13D-02 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.24212704 RMS(Int)=3D =A00.06983656 > =A0Iteration =A02 RMS(Cart)=3D =A00.18566499 RMS(Int)=3D =A00.02929391 > =A0New curvilinear step failed, DQL=3D 1.42D-01 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.20850556 RMS(Int)=3D =A00.05761178 > =A0Iteration =A02 RMS(Cart)=3D =A00.16838286 RMS(Int)=3D =A00.02426886 > =A0New curvilinear step failed, DQL=3D 2.49D-01 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.17488479 RMS(Int)=3D =A00.04748671 > =A0Iteration =A02 RMS(Cart)=3D =A00.15102309 RMS(Int)=3D =A00.01967343 > =A0New curvilinear step failed, DQL=3D 6.18D-01 SP=3D-1.00D+00. > =A0Iteration =A01 RMS(Cart)=3D =A00.14126403 RMS(Int)=3D =A00.03938524 > =A0Iteration =A02 RMS(Cart)=3D =A00.12626319 RMS(Int)=3D =A00.01457652 > =A0New curvilinear step failed, DQL=3D 1.38D+00 SP=3D-9.86D-01. > =A0Iteration =A01 RMS(Cart)=3D =A00.10764312 RMS(Int)=3D =A00.03308054 > =A0Iteration =A02 RMS(Cart)=3D =A00.10610184 RMS(Int)=3D =A00.01052722 > =A0New curvilinear step failed, DQL=3D 5.81D+00 SP=3D-9.46D-01. > =A0Iteration =A01 RMS(Cart)=3D =A00.07402396 RMS(Int)=3D =A00.02815003 > =A0Iteration =A02 RMS(Cart)=3D =A00.08995262 RMS(Int)=3D =A00.00743084 > =A0New curvilinear step failed, DQL=3D 9.82D-02 SP=3D-8.35D-01. > =A0Iteration =A01 RMS(Cart)=3D =A00.04040832 RMS(Int)=3D =A00.02400387 > =A0Iteration =A02 RMS(Cart)=3D =A00.07796541 RMS(Int)=3D =A00.00532937 > =A0Iteration =A03 RMS(Cart)=3D =A00.02900701 RMS(Int)=3D =A00.00400663 > =A0New curvilinear step failed, DQL=3D 6.68D-02 SP=3D-8.06D-01. > =A0Iteration =A01 RMS(Cart)=3D =A03.42991671 RMS(Int)=3D =A04.96605092 > =A0Iteration =A02 RMS(Cart)=3D447.15764271 RMS(Int)=3D898.91069919 > =A0Iteration =A03 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A04 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A05 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A06 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A07 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A08 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration =A09 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 10 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 11 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 12 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 13 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 14 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 15 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 16 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 17 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 18 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 19 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 20 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 21 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 22 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 23 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 24 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 25 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 26 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 27 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 28 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 29 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 30 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 31 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 32 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 33 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 34 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 35 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 36 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 37 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 38 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 39 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 40 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 41 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 42 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 43 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 44 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 45 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 46 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 47 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 48 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 49 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 50 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 51 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 52 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 53 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 54 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 55 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 56 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 57 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 58 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 59 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 60 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 61 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 62 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 63 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 64 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 65 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 66 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 67 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 68 RMS(Cart)=3D************ RMS(Int)=3D************ > =A0Iteration 69 RMS(Cart)=3D =A0=A0=A0=A0=A0=A0=A0=A0Inf RMS(Int)=3D =A0= =A0=A0=A0=A0=A0=A0=A0Inf > =A0Iteration 70 RMS(Cart)=3D =A0=A0=A0=A0=A0=A0=A0=A0NaN RMS(Int)=3D =A0= =A0=A0=A0=A0=A0=A0=A0NaN > =A0TrRot=3D =A00.000000 =A00.000000 =A00.000000 =A00.000000 =A00.000000 = =A00.000000 > =A0Variable =A0=A0=A0=A0=A0=A0Old X =A0=A0=A0-DE/DX =A0=A0Delta X =A0=A0D= elta X =A0=A0Delta X =A0=A0=A0=A0New X > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0(Linear) =A0=A0=A0(Quad) =A0=A0(Total) > =A0=A0=A0=A0R1 =A0=A0=A0=A0=A0=A0=A03.17933 =A0=A00.00014 =A0=A00.01492 = =A0-0.00622 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0R2 =A0=A0=A0=A0=A0=A0=A03.17933 =A0=A00.00014 =A0=A00.01492 = =A0-0.00622 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0R3 =A0=A0=A0=A0=A0=A0=A03.17934 =A0=A00.00014 =A0=A00.01492 = =A0-0.00622 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0R4 =A0=A0=A0=A0=A0=A0=A05.50652 =A0=A00.00093 =A0=A00.02770 = =A0=A00.08074 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0R5 =A0=A0=A0=A0=A0=A0=A05.50696 =A0=A00.00093 =A0=A00.02765 = =A0=A00.08060 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0R6 =A0=A0=A0=A0=A0=A0=A05.50657 =A0=A00.00093 =A0=A00.02770 = =A0=A00.08072 =A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A0=A0=A0NaN > =A0=A0=A0=A0=A0=A0=A0=A0=A0Item =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0Value =A0=A0=A0=A0Threshold =A0Converged? > =A0Maximum Force =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A00.000930 =A0=A0=A0=A00.= 000015 =A0=A0=A0=A0NO > =A0RMS =A0=A0=A0=A0Force =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A00.000664 =A0=A0= =A0=A00.000010 =A0=A0=A0=A0NO > =A0Maximum Displacement =A0=A0=A0=A0=A0=A0=A0=A0=A0NaN =A0=A0=A0=A00.0000= 60 =A0=A0=A0=A0YES > =A0RMS =A0=A0=A0=A0Displacement =A0=A0=A0=A0=A0=A0=A0=A0=A0NaN =A0=A0=A0= =A00.000040 =A0=A0=A0=A0YES > =A0Predicted change in Energy=3D =A0=A0=A0=A0=A0=A0=A0=A0=A0NaN > =A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr= ad > > =A0Leave Link =A0103 at Fri Apr 16 13:40:38 2010, MaxMem=3D 1073741824 cp= u: > =A0=A0=A0=A0=A0=A00.1 > =A0(Enter /home/soren/g09/l202.exe) > =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0Input orientation: > =A0--------------------------------------------------------------------- > =A0Center =A0=A0=A0=A0Atomic =A0=A0=A0=A0=A0Atomic =A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0Coordinates (Angstroms) > =A0Number =A0=A0=A0=A0Number =A0=A0=A0=A0=A0=A0Type =A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0X =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0Y =A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0Z > =A0--------------------------------------------------------------------- > =A0=A0=A0=A0=A0=A01 =A0=A0=A0=A0=A0=A0=A0=A0=A08 =A0=A0=A0=A0=A0=A0=A0=A0= =A0=A00 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=A0=A0=A00.000000 > =A0=A0=A0=A0=A02 =A0Li =A0=A00.000000 =A0=A00.000000 > =A0=A0=A0=A0=A03 =A0Li =A0=A00.000000 =A0=A00.000000 =A0=A00.000000 > =A0=A0=A0=A0=A04 =A0Li =A0=A00.000000 =A0=A00.000000 =A0=A00.000000 =A0= =A00.000000 > =A0Small interatomic distances encountered: =A0=A0=A0=A0=A02 =A0=A0=A0=A0= 1 =A0=A0=A0=A03 =A0=A0=A0=A01 =A0=A0=A0=A03 > =A0=A0=A0=A02 =A0=A0=A0=A04 =A0=A0=A0=A01 =A0=A0=A0=A04 =A0=A0=A0=A02 > =A0Small interatomic distances encountered: =A0=A0=A0=A0=A04 =A0=A0=A0=A0= 3 > =A0Problem with the distance matrix. > =A0Error termination via Lnk1e in /home/soren/g09/l202.exe at Fri Apr 16 > 13:40:38 2010. > =A0Job cpu time: =A00 days =A06 hours 31 minutes 55.1 seconds. > =A0File lengths (MBytes): =A0RWF=3D =A0=A03970 Int=3D =A0=A0=A0=A0=A00 D2= E=3D =A0=A0=A0=A0=A00 Chk=3D =A0=A0=A0=A0=A02 > Scr=3D =A0=A0=A0=A0=A01 > > > > > > Thanks in advance! > > Soren > > > -- > Dr. Soren N. Eustis > ETH =96 Zurich > Institute for Biogeochemistry and Pollutant Dynamics > Universitatstrasse 16 > 8092 Zurich > > +41 44 632 93 48 (office) > +41 44 632 14 38 (fax) > > soren+*+env.ethz.ch > > --=20 Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink%berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu From owner-chemistry@ccl.net Mon Apr 19 15:08:00 2010 From: "Carol Parish cparish a richmond.edu" To: CCL Subject: CCL: 9th Annual MERCURY Conference in Undergraduate Computational Chemistry Message-Id: <-41679-100419130637-3172-SQEuBYiW4LDn6Qq8iqMLhw(-)server.ccl.net> X-Original-From: "Carol Parish" Date: Mon, 19 Apr 2010 13:06:36 -0400 Sent to CCL by: "Carol Parish" [cparish- -richmond.edu] Dear Colleagues: We are pleased to announce the Ninth MERCURY Conference for Undergraduate Computational Chemistry. The Conference will be held Sunday August 1st-Tuesday August 3rd, 2010, at Hamilton College, in Clinton, NY. The conference will feature plenary lectures by Wesley Allen, University of Georgia; Ivet Bahar, University of Pittsburgh; Alan Graves, GlaxoSmithKline; Donald Hamelberg, Georgia State University; John Stanton, University of Texas at Austin; and Dean Tantillo, University of California at Davis. Additional mainstays of the conference include an Undergraduate Poster Session and evening social sessions. This conference is an excellent forum for undergraduates to present their work and to learn from experts in the field, allowing them to put their own research into perspective. It is equally valuable as a network for faculty working with undergraduates. Undergraduates from all types of institutions are invited to present their work. Conference Fees are $225 for faculty, postdocs, and graduate students, $120 per faculty guest, and $115 for undergraduates, and include registration, housing, and meals. The conference registration deadline is July 21. Details of the conference and information on registration and submission of Abstracts can be found on our web site: http://mercury.chem.hamilton.edu. Carol Parish on behalf of MERCURY, the Molecular Education and Research Consortium in Undergraduate computational ChemistRY