From owner-chemistry@ccl.net Fri Mar 29 08:04:01 2013 From: "Senthil kumar Krishnasamy supersenthil73-*-rediffmail.com" To: CCL Subject: CCL:G: Error output during optimization and bonding dissappeared in chemcraft Message-Id: <-48486-130329003224-28408-Gito25TBoob+RABdUEufRQ|a|server.ccl.net> X-Original-From: "Senthil kumar Krishnasamy" Date: Fri, 29 Mar 2013 00:32:23 -0400 Sent to CCL by: "Senthil kumar Krishnasamy" [supersenthil73__rediffmail.com] Dear all 1. I have the following error message during the optimization of IOCl, IOBr and IOI with B3lyp/6-311G** basis set. The output file of my job is Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 29-Mar-2013 ****************************************** %chk=C:\IOBr neutral B3LYP opt -------------------- # B3LYP/6-311G** Opt -------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- IOBr structure optimization --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 53 0.16541 0. -1.06874 8 -0.00594 0. 0.82495 35 1.72892 0. 1.34398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9014 estimate D2E/DX2 ! ! R2 R(2,3) 1.8108 estimate D2E/DX2 ! ! A1 A(1,2,3) 101.4859 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.165406 0.000000 -1.068740 2 8 0 -0.005942 0.000000 0.824946 3 35 0 1.728920 0.000000 1.343984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 I 0.000000 2 O 1.901422 0.000000 3 Br 2.875033 1.810841 0.000000 Stoichiometry BrIO Framework group CS[SG(BrIO)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -1.095144 -0.431062 0.000000 2 8 0 0.000000 1.123308 0.000000 3 35 0 1.658361 0.395995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 24.8704986 1.2490175 1.1892904 Standard basis: 6-311G(d,p) (5D, 7F) Atomic number out of range for 6-311G basis. Error termination via Lnk1e in e:\gaussian software\l301.exe at Fri Mar 29 09:43:32 2013. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 2. In the optimized geometry [with B3LYP/3-21G] of IOBr there is no bond indication between oxygen and bromine atoms. There is a bond between Iodine and oxygen atoms. I used chemcraft software for visualization. Thanks in advance By K. Senthil kumar Department of Physics Hindusthan College of Engg & Tech Coimbatore-32 Tamil nadu India From owner-chemistry@ccl.net Fri Mar 29 13:21:00 2013 From: "Tijesunimi John Odebode tijesunimi=yahoo.com" To: CCL Subject: CCL: Spartan Message-Id: <-48487-130329131839-19434-MLGOo7+/4JcpIZMVUdpMig:server.ccl.net> X-Original-From: "Tijesunimi John Odebode" Date: Fri, 29 Mar 2013 13:18:34 -0400 Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi-x-yahoo.com] Hello, Is anyone familiar with the Spartan'10 program. I am a first year graduate student in synthetic organic chemistry. I am investigating some intramolecular diels-alder reactions to evaluate the effects of electron withdrawing groups on the facility of the reactions. Is anyone familiar with how to predict reactons' facility using Spartan. I am a novice in this area so any suggestions, papers to read, and more would be appreciated. Thanks From owner-chemistry@ccl.net Fri Mar 29 14:08:00 2013 From: "Kimberley Cousins kcousins:+:csusb.edu" To: CCL Subject: CCL: Spartan Message-Id: <-48488-130329140539-7199-Zay2eQ5fXC72GWGpVUTeMA[]server.ccl.net> X-Original-From: Kimberley Cousins Content-disposition: inline Content-language: en Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Fri, 29 Mar 2013 11:05:32 -0700 MIME-version: 1.0 Sent to CCL by: Kimberley Cousins [kcousins*csusb.edu] Hi Tijesunimi (John) There is an excellent tutorial book that comes with Spartan. I would suggest using tutorials in the books as models. For example, my older tutorial book has a lesson on "Stereospecific Diels-Alder Reactions". If you use this as a model, you can likely complete the reactions you are interested in. Kimberley R. Cousins Professor of Chemistry California State University, San Bernardino kcousins[A]csusb.edu ----- Original Message ----- > From: "Tijesunimi John Odebode tijesunimi=yahoo.com" Date: Friday, March 29, 2013 10:57 am Subject: CCL: Spartan To: "Cousins, Kimberley " > > Sent to CCL by: "Tijesunimi John Odebode" [tijesunimi-x-yahoo.com] > Hello, > > Is anyone familiar with the Spartan'10 program. I am a first year > graduate student in synthetic organic > chemistry. I am investigating some intramolecular diels-alder > reactions to evaluate the effects of > electron withdrawing groups on the facility of the reactions. Is > anyone familiar with how to predict > reactons' facility using Spartan. I am a novice in this area so > any suggestions, papers to read, and > more would be appreciated. Thanks > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the [A] sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > From owner-chemistry@ccl.net Fri Mar 29 16:39:01 2013 From: "Bradley Welch bwelch5[]slu.edu" To: CCL Subject: CCL:G: TDDFT calculations on Ferrocene Message-Id: <-48489-130329152127-19528-55Sby6hkit8EkUNzzzKcTQ ~ server.ccl.net> X-Original-From: "Bradley Welch" Date: Fri, 29 Mar 2013 15:21:25 -0400 Sent to CCL by: "Bradley Welch" [bwelch5]|[slu.edu] Dear All, I've tried doing TDDFT calculations on Ferrocene in the eclipsed state with M06/6-311++G**. The couple non-zero oscillator strengths I get coincide with wavelengths nowhere close to the real wavelengths. This is the spectra I am using for reference. http://omlc.ogi.edu/spectra/PhotochemCAD/html/062.html Is Ferrocene an example of a molecule whose electronic structure makes it difficult to calculate absorption spectra? Or is this a case of just needing to use a better function/basis set. I am doing these calculations on Gaussian 09 RevA.02. here is the relevant output Excitation energies and oscillator strengths: Excited State 1: Singlet-B2 1.9154 eV 647.30 nm f=0.0000 =0.000 47 -> 54 -0.40323 47 -> 58 -0.28999 48 -> 53 0.40383 48 -> 59 0.29022 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1650.43361000 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A2 1.9157 eV 647.21 nm f=0.0000 =0.000 47 -> 53 0.40348 47 -> 59 0.28996 48 -> 54 0.40359 48 -> 58 0.29024 Excited State 3: Singlet-A2 2.0547 eV 603.41 nm f=0.0000 =0.000 46 -> 53 0.45501 46 -> 59 0.33273 47 -> 53 0.24989 47 -> 59 0.17811 48 -> 54 -0.24933 48 -> 58 -0.17783 Excited State 4: Singlet-B2 2.0548 eV 603.38 nm f=0.0000 =0.000 46 -> 54 0.45482 46 -> 58 0.33281 47 -> 54 -0.24980 47 -> 58 -0.17817 48 -> 53 -0.24956 48 -> 59 -0.17787 Excited State 4: Singlet-B2 2.0548 eV 603.38 nm f=0.0000 =0.000 46 -> 54 0.45482 46 -> 58 0.33281 47 -> 54 -0.24980 47 -> 58 -0.17817 48 -> 53 -0.24956 48 -> 59 -0.17787 Excited State 5: Singlet-A2 2.6804 eV 462.56 nm f=0.0000 =0.000 46 -> 53 0.35332 46 -> 59 0.24691 47 -> 53 -0.33616 47 -> 59 -0.22572 48 -> 54 0.33620 48 -> 58 0.22590 Excited State 6: Singlet-B2 2.6808 eV 462.48 nm f=0.0000 =0.000 46 -> 54 0.35335 46 -> 58 0.24709 47 -> 54 0.33628 47 -> 58 0.22595 48 -> 53 0.33597 48 -> 59 0.22558 Excited State 7: Singlet-B1 3.8594 eV 321.25 nm f=0.0000 =0.000 48 -> 49 0.70211 Excited State 8: Singlet-A1 3.8596 eV 321.23 nm f=0.0000 =0.000 47 -> 49 0.70211 Excited State 9: Singlet-A1 4.2318 eV 292.98 nm f=0.0006 =0.000 47 -> 51 0.40260 48 -> 50 0.57842 Excited State 10: Singlet-B1 4.2319 eV 292.97 nm f=0.0006 =0.000 47 -> 50 0.54945 48 -> 51 -0.44132 Excited State 11: Singlet-B1 4.2350 eV 292.76 nm f=0.0000 =0.000 47 -> 50 0.44167 48 -> 51 0.54973 Excited State 12: Singlet-A1 4.2351 eV 292.75 nm f=0.0000 =0.000 47 -> 51 0.57869 48 -> 50 -0.40298 Excited State 13: Singlet-A1 4.2514 eV 291.63 nm f=0.0000 =0.000 46 -> 49 0.70204 Excited State 14: Singlet-A2 4.5019 eV 275.41 nm f=0.0000 =0.000 48 -> 52 0.70570 Excited State 15: Singlet-B2 4.5022 eV 275.39 nm f=0.0000 =0.000 47 -> 52 0.70567 Excited State 16: Singlet-B1 4.6174 eV 268.52 nm f=0.0071 =0.000 46 -> 50 0.70484 Excited State 17: Singlet-A1 4.6183 eV 268.47 nm f=0.0071 =0.000 46 -> 51 0.70484 Excited State 18: Singlet-B1 4.7507 eV 260.98 nm f=0.0000 =0.000 47 -> 56 0.45211 48 -> 55 0.50362 Excited State 19: Singlet-A1 4.7654 eV 260.18 nm f=0.0000 =0.000 47 -> 55 0.65915 48 -> 56 -0.24229 Excited State 20: Singlet-B1 4.7668 eV 260.10 nm f=0.0003 =0.000 47 -> 56 0.52024 48 -> 55 -0.47053 My input is the following %nproc=4 %mem=12GB #P M06/6-311++G** scf=tight TD(Nstates=20) ferrocene uv 0 1 26 0.000000000 0.000000000 0.000000000 6 0.378581000 1.165151000 1.669713000 6 -0.991137000 0.720103000 1.669713000 6 -0.991137000 -0.720103000 1.669713000 6 0.378581000 -1.165151000 1.669713000 6 1.225113000 0.000000000 1.669713000 1 0.712432000 2.192641000 1.669713000 1 -1.865172000 1.355126000 1.669713000 1 -1.865172000 -1.355126000 1.669713000 1 0.712432000 -2.192641000 1.669713000 1 2.305479000 0.000000000 1.669713000 6 1.225113000 0.000000000 -1.669713000 6 0.378581000 -1.165151000 -1.669713000 6 -0.991137000 -0.720103000 -1.669713000 6 -0.991137000 0.720103000 -1.669713000 6 0.378581000 1.165151000 -1.669713000 1 2.305479000 0.000000000 -1.669713000 1 0.712432000 -2.192641000 -1.669713000 1 -1.865172000 -1.355126000 -1.669713000 1 -1.865172000 1.355126000 -1.669713000 1 0.712432000 2.192641000 -1.669713000