From chemistry-request@server.ccl.net Tue Nov 7 06:18:06 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA05703 for ; Tue, 7 Nov 2000 06:18:05 -0500 Received: from cedar-f.csc.fi (cedar.csc.fi [128.214.248.26]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id NAA15878 for ; Tue, 7 Nov 2000 13:17:52 +0200 Date: Tue, 7 Nov 2000 13:17:51 +0200 From: Maija Lahtela To: chemistry@ccl.net Subject: Installing Gaussian 98 to IBM SP In-Reply-To: <3A0631C1.AC7B617@sunesis-pharma.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Our supercomputing centre has a new IBM RS/6000 SP with Power3-II@375MHz and we would like to install Gaussian 98. We have compiler xlf version 7.1.0.0. We have not been able to compile the gaussian and I would appreciate your help and exprecience how to get it properly installed to IBM. Thanks in advance! Yours, Maija Lahtela-Kakkonen ***************************************************** Maija Lahtela-Kakkonen, Researcher CSC-Scientific Computing Tekniikantie 15 a D, P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 /050-3819506, FAX 358-9-4572302 E-MAIL mlahtela@csc.fi, Internet:www.csc.fi **************************************************** From chemistry-request@server.ccl.net Tue Nov 7 07:37:21 2000 Received: from garuda.barc.ernet.in (garuda.barc.ernet.in [202.41.86.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA06879 for ; Tue, 7 Nov 2000 07:37:09 -0500 Received: from apsara.barc.ernet.in (apsara.barc.ernet.in [192.168.1.21]) by garuda.barc.ernet.in (8.9.3/8.9.3) with ESMTP id SAA28315 for ; Tue, 7 Nov 2000 18:05:42 +0530 (IST) (envelope-from tapang@apsara.barc.ernet.in) Received: from localhost (tapang@localhost) by apsara.barc.ernet.in (8.9.3/8.9.3) with ESMTP id SAA30007 for ; Tue, 7 Nov 2000 18:09:05 +0530 Date: Tue, 7 Nov 2000 18:09:05 +0530 (IST) From: "Dr.Tapan K.Ghanty" To: chemistry@ccl.net Subject: Ice Structure Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi All, Does anybody know the references for X-ray crystal structural parameters as well as theoretically calulated structures for Ice? With thanks, Dr. Tapan K. Ghanty Chemistry Division BARC, Trombay Mumbai 400 085 India From chemistry-request@server.ccl.net Tue Nov 7 05:47:22 2000 Received: from fletxa.iqs.es (root@[193.145.86.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA05577 for ; Tue, 7 Nov 2000 05:47:20 -0500 Received: from millet (millet.iqs.url.es [193.145.86.12]) by fletxa.iqs.es (8.9.3/8.9.3) with SMTP id MAA21855 for ; Tue, 7 Nov 2000 12:11:24 +0100 Message-ID: <003b01c048b0$4cbf8e00$0c5691c1@iqs.url.es> Reply-To: "Oscar Rey" From: "Oscar Rey" To: Subject: CCL: CASSCF Date: Tue, 7 Nov 2000 11:45:56 -0000 Organization: Iqs MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0038_01C048B0.4A593C60" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0038_01C048B0.4A593C60 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL'ers, I have some problems with CASSCF in Gaussian. 1- How can I calculate the oscillator strengths between the ground state = and each excited state? 2- Is it possible to do an unrestricted CASSCF, and how can I do it? Thanks in advance. Sincerely, Oscar _____________________________________________________________ Oscar Rey Puiggr=F2s Grup de Qu=EDmica Computacional=20 Grup d=B4Enginyeria Molecular Institut Qu=EDmic de Sarri=E0 (URL) e-mail: orey@iqs.edu telf: 932 038 900 Ext.:2361 Barcelona_Catalunya ------=_NextPart_000_0038_01C048B0.4A593C60 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCL'ers,
 
I have some problems with CASSCF in = Gaussian.
1-=20 How can I calculate the oscillator strengths between the ground state = and each=20 excited state?
2- Is it possible to do an unrestricted CASSCF, and = how can I=20 do it?
 
Thanks in advance.
 
Sincerely,
 
Oscar
_____________________________________________________________Oscar=20 Rey Puiggr=F2s
Grup de Qu=EDmica Computacional
Grup = d=B4Enginyeria=20 Molecular
Institut Qu=EDmic de Sarri=E0 (URL)
e-mail: orey@iqs.edu
telf: 932 038 900=20 Ext.:2361
Barcelona_Catalunya
------=_NextPart_000_0038_01C048B0.4A593C60-- From chemistry-request@server.ccl.net Tue Nov 7 11:07:52 2000 Received: from water.cc.mcgill.ca (water.CC.McGill.CA [132.206.27.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA07855 for ; Tue, 7 Nov 2000 11:07:51 -0500 Received: from butlab2 (butlab2.Chem.McGill.CA [132.206.175.126]) by water.cc.mcgill.ca (8.11.1/8.11.0) with SMTP id eA7G1Zf23851 for ; Tue, 7 Nov 2000 11:01:35 -0500 (EST) Message-Id: <200011071601.eA7G1Zf23851@water.cc.mcgill.ca> From: "John Grey" Organization: Chemistry Dept., McGill University To: chemistry@ccl.net Date: Tue, 7 Nov 2000 11:07:40 -0500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: basis functions for Spartan Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Hello, I am interseted in doing DFT calculations (using Spartan) on Rhenium complexes and would like to know if there are any basis functions available (DN* or DN**) for elements past Xe. If anyone has information on this I would like to hear from you. Thanks very much, John Grey Dept. of Chemistry McGill University From chemistry-request@server.ccl.net Tue Nov 7 20:20:50 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA11148 for ; Tue, 7 Nov 2000 20:20:50 -0500 Received: from exconnect.levels.unisa.edu.au (exconnect.levels.unisa.edu.au [130.220.36.204]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id UAA28966 for ; Tue, 7 Nov 2000 20:20:42 -0500 (EST) Received: by exconnect.levels.unisa.edu.au with Internet Mail Service (5.5.2650.21) id ; Wed, 8 Nov 2000 11:48:02 +1030 Message-ID: <5DA42F8A3C18D111979400AA00DD609D0404A677@exstaff3.levels.unisa.edu.au> From: Andrea Gerson To: "'chemistry@ccl.net'" Subject: Problems getting MOPAC PM3 to achieve SCF Date: Wed, 8 Nov 2000 11:48:01 +1030 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Dear all, I am having some difficulty getting a Mopac calculation to converge. I have used a number of keywords (each and in turn and all together!) as recommended in the manual including PL to get an idea of what is going wrong. * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * UHF - UNRESTRICTED HARTREE-FOCK CALCULATION * TRIPLET - SPIN STATE DEFINED AS A TRIPLET * T= - A TIME OF 1000000.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 86400.0 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * SHIFT - A DAMPING FACTOR OF 20.00 DEFINED * SCFCRT - DEFAULT SCF CRITERION REPLACED BY 0.100E-02 * PULAY - PULAY'S METHOD TO BE USED IN SCF * CAMP,KING- THE CAMP-KING CONVERGER TO BE USED * PL - MONITOR CONVERGANCE IN DENSITY MATRIX I've given the PL output below. Could somebody please give me some suggestions as to what is going wrong and how to interpret the PL output. Many thanks Andrea SCF CRITERION = 0.1000E-02 ITERATION 1 PLS= 0.100E+01 0.000E+00 ENERGY 36279.4718409 DELTAE 0.0000000 ITERATION 2 PLS= 0.475E+00 0.479E+00 ENERGY -28.1271676 DELTAE 0.0000000 ITERATION 3 PLS= 0.966E-01 0.999E-01 ENERGY -355.8540165 DELTAE -327.7268489 ITERATION 4 PLS= 0.378E-01 0.329E-01 ENERGY -712.8212757 DELTAE -356.9672593 ITERATION 5 PLS= 0.475E+01 0.219E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 6 PLS= 0.285E+01 0.112E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 7 PLS= 0.788E+01 0.183E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 8 PLS= 0.122E+02 0.766E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 9 PLS= 0.766E+01 0.112E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 10 PLS= 0.736E+01 0.279E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 11 PLS= 0.107E+02 0.413E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 12 PLS= 0.117E+02 0.133E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 13 PLS= 0.105E+02 0.108E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 14 PLS= 0.115E+02 0.145E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 15 PLS= 0.677E+01 0.105E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 16 PLS= 0.431E+01 0.138E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 17 PLS= 0.692E+01 0.120E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 18 PLS= 0.833E+01 0.303E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 19 PLS= 0.843E+01 0.797E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 20 PLS= 0.961E+01 0.273E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 21 PLS= 0.104E+02 0.116E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 22 PLS= 0.104E+02 0.121E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 23 PLS= 0.114E+02 0.743E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 24 PLS= 0.372E+01 0.170E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 25 PLS= 0.493E-01 0.304E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 26 PLS= 0.250E+01 0.247E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 27 PLS= 0.383E+01 0.494E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 28 PLS= 0.345E+00 0.499E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 29 PLS= 0.718E+00 0.540E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 30 PLS= 0.132E+02 0.149E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 31 PLS= 0.134E+02 0.534E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 32 PLS= 0.113E+02 0.409E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 33 PLS= 0.114E+00 0.106E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 34 PLS= 0.251E+01 0.445E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 35 PLS= 0.124E+01 0.187E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 36 PLS= 0.464E+00 0.177E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 37 PLS= 0.539E+00 0.106E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 38 PLS= 0.284E+01 0.141E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 39 PLS= 0.689E-01 0.393E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 40 PLS= 0.657E+00 0.308E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 41 PLS= 0.304E+00 0.133E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 42 PLS= 0.496E+01 0.208E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 43 PLS= 0.562E-01 0.698E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 44 PLS= 0.234E+01 0.554E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 45 PLS= 0.781E+00 0.181E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 46 PLS= 0.108E+00 0.264E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 47 PLS= 0.167E+01 0.157E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 48 PLS= 0.375E+00 0.178E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 49 PLS= 0.187E+01 0.790E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 50 PLS= 0.368E+00 0.869E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 51 PLS= 0.160E+01 0.704E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 52 PLS= 0.194E+00 0.840E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 53 PLS= 0.785E+00 0.139E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 54 PLS= 0.167E+01 0.906E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 55 PLS= 0.404E+01 0.196E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 56 PLS= 0.163E+00 0.537E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 57 PLS= 0.825E+01 0.112E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 58 PLS= 0.236E+01 0.656E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 59 PLS= 0.946E-01 0.791E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 60 PLS= 0.589E+01 0.584E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 61 PLS= 0.493E+00 0.215E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 62 PLS= 0.652E+00 0.311E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 63 PLS= 0.137E+01 0.185E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 64 PLS= 0.111E+01 0.132E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 65 PLS= 0.588E+00 0.438E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 66 PLS= 0.361E+00 0.654E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 67 PLS= 0.393E+00 0.360E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 68 PLS= 0.489E+00 0.706E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 69 PLS= 0.701E+00 0.800E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 70 PLS= 0.297E+00 0.200E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 71 PLS= 0.252E+01 0.112E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 72 PLS= 0.133E+02 0.334E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 73 PLS= 0.350E+01 0.359E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 74 PLS= 0.222E+01 0.412E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 75 PLS= 0.124E+01 0.184E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 76 PLS= 0.256E+01 0.208E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 77 PLS= 0.300E+00 0.150E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 78 PLS= 0.126E+01 0.725E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 79 PLS= 0.235E+01 0.843E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 80 PLS= 0.437E+00 0.193E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 81 PLS= 0.620E+00 0.391E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 82 PLS= 0.299E+00 0.109E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 83 PLS= 0.114E+01 0.131E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 84 PLS= 0.189E+01 0.201E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 85 PLS= 0.191E+01 0.190E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 86 PLS= 0.858E+00 0.118E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 87 PLS= 0.151E+00 0.517E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 88 PLS= 0.624E+01 0.863E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 89 PLS= 0.191E+00 0.690E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 90 PLS= 0.305E+01 0.314E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 91 PLS= 0.507E+01 0.739E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 92 PLS= 0.671E+01 0.151E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 93 PLS= 0.449E+01 0.654E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 94 PLS= 0.127E+00 0.262E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 95 PLS= 0.162E+01 0.294E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 96 PLS= 0.103E+01 0.338E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 97 PLS= 0.152E+01 0.285E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 98 PLS= 0.268E+01 0.333E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION 99 PLS= 0.263E+01 0.302E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION100 PLS= 0.305E+01 0.322E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION101 PLS= 0.286E+01 0.323E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION102 PLS= 0.314E+01 0.316E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION103 PLS= 0.245E+01 0.368E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION104 PLS= 0.247E+01 0.341E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION105 PLS= 0.263E+01 0.314E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION106 PLS= 0.284E+01 0.309E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION107 PLS= 0.306E+01 0.306E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION108 PLS= 0.303E+01 0.309E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION109 PLS= 0.306E+01 0.302E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION110 PLS= 0.300E+01 0.298E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION111 PLS= 0.302E+01 0.299E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION112 PLS= 0.313E+01 0.290E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION113 PLS= 0.299E+01 0.276E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION114 PLS= 0.293E+01 0.222E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION115 PLS= 0.293E+01 0.214E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION116 PLS= 0.262E+01 0.557E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION117 PLS= 0.112E+00 0.166E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION118 PLS= 0.224E+01 0.226E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION119 PLS= 0.632E+01 0.429E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION120 PLS= 0.899E+01 0.136E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION121 PLS= 0.120E+01 0.262E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION122 PLS= 0.351E+01 0.407E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION123 PLS= 0.151E+01 0.250E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION124 PLS= 0.107E+01 0.133E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION125 PLS= 0.128E+02 0.208E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION126 PLS= 0.429E+01 0.727E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION127 PLS= 0.591E+01 0.432E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION128 PLS= 0.828E-01 0.232E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION129 PLS= 0.529E+01 0.546E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION130 PLS= 0.920E+00 0.210E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION131 PLS= 0.310E+01 0.937E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION132 PLS= 0.642E+00 0.123E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION133 PLS= 0.232E+01 0.133E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION134 PLS= 0.131E+00 0.602E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION135 PLS= 0.201E+01 0.568E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION136 PLS= 0.192E+01 0.913E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION137 PLS= 0.111E+01 0.836E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION138 PLS= 0.911E+00 0.883E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION139 PLS= 0.843E+00 0.832E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION140 PLS= 0.788E+00 0.799E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION141 PLS= 0.858E+00 0.816E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION142 PLS= 0.875E+00 0.840E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION143 PLS= 0.866E+00 0.836E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION144 PLS= 0.848E+00 0.843E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION145 PLS= 0.101E+01 0.579E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION146 PLS= 0.113E+01 0.579E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION147 PLS= 0.121E+01 0.491E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION148 PLS= 0.121E+01 0.500E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION149 PLS= 0.146E+01 0.390E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION150 PLS= 0.814E+00 0.353E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION151 PLS= 0.986E+00 0.381E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION152 PLS= 0.897E+00 0.353E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION153 PLS= 0.119E+01 0.148E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION154 PLS= 0.753E-01 0.553E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION155 PLS= 0.302E+01 0.731E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION156 PLS= 0.903E+01 0.116E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION157 PLS= 0.135E+00 0.130E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION158 PLS= 0.261E+01 0.115E+02 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION159 PLS= 0.130E+01 0.677E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION160 PLS= 0.108E+01 0.781E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION161 PLS= 0.400E+00 0.678E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION162 PLS= 0.385E+01 0.936E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION163 PLS= 0.229E+01 0.779E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION164 PLS= 0.593E-01 0.790E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION165 PLS= 0.112E+01 0.699E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION166 PLS= 0.678E+01 0.133E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION167 PLS= 0.781E+01 0.195E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION168 PLS= 0.568E+01 0.112E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION169 PLS= 0.652E+01 0.749E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION170 PLS= 0.636E+01 0.301E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION171 PLS= 0.306E+01 0.853E+00 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION172 PLS= 0.120E+00 0.437E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION173 PLS= 0.347E+01 0.424E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION174 PLS= 0.534E+01 0.412E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION175 PLS= 0.422E+01 0.461E+01 ENERGY 9999.0000000 DELTAE 0.0000000 ITERATION176 PLS= 0.306E+01 0.506E+01 ENERGY 9999.0000000 DELTAE 0.0000000