From owner-chemistry@ccl.net Mon Dec 21 14:38:00 2020 From: "Herbert Fruchtl herbert.fruchtl-x-st-andrews.ac.uk" To: CCL Subject: CCL: Gaussian job keeps giving Rare condition:small coef for last iteration Message-Id: <-54240-201221134004-6085-wBzRzJXyANFlptQ3dmwg1g.:.server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-GB Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 21 Dec 2020 18:39:48 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl:st-andrews.ac.uk] You can try to add XQC to the list of keywords inside your "scf=" list. With ionic fragments you should also be careful about charges and multiplicities. I haven't looked at those in your input. Herbert On 20/12/2020 02:24, KamalEldeen Sobhy Nassar s-kamalsobhy ~ zewailcity.edu.eg wrote: > > Sent to CCL by: "KamalEldeen Sobhy Nassar" [s-kamalsobhy!=!zewailcity.edu.eg] > Hi! I'm kind of beginner in the field of computational chemistry and I'm > trying to optimize a system of copper ion with graphitic carbon nitride > quantum dot. the job converged at hartree fock level of theory but failed > to converge at DFT giving me this in the output file > " EnCoef did 100 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 9 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 10 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 2 forward-backward iterations > EnCoef did 3 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 3 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 6 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.112D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.926D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.453D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.103D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.433D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.112D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.157D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.343D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations" > my input file is > # opt M06/genECP Geom=Connectivity int=ultrafine > scf=(tight,noincfock,novaracc,maxcycle=150) > > Required > > 2 2 0 1 2 2 > N(Fragment=1) -3.32051400 1.18371200 -0.45017600 > N(Fragment=1) -3.32236500 -1.17853000 -0.45018000 > N(Fragment=1) -1.55877100 0.00121000 0.47102300 > N(Fragment=1) -1.34767900 2.31985300 0.10084500 > N(Fragment=1) 0.62809300 3.45015200 -0.41917300 > N(Fragment=1) 0.76877200 1.32268900 0.48160900 > N(Fragment=1) 2.67569700 2.27598300 -0.42329700 > N(Fragment=1) -1.35130200 -2.31774800 0.10084300 > N(Fragment=1) 0.76669100 -1.32385900 0.48162300 > N(Fragment=1) 0.62271500 -3.45110900 -0.41914700 > N(Fragment=1) 2.67213800 -2.28012300 -0.42326600 > N(Fragment=1) 2.68524800 -0.00208000 0.09950000 > N(Fragment=1) 4.56099000 -0.00355200 -1.33458600 > N(Fragment=1) 4.84528600 -0.00377300 0.99031000 > N(Fragment=1) 6.71434700 -0.00523600 -0.41743600 > C(Fragment=1) -3.93027200 0.00307000 -0.61021700 > C(Fragment=1) -2.10364300 1.15330400 0.04686100 > C(Fragment=1) -2.10545100 -1.15002400 0.04685900 > C(Fragment=1) 0.03790500 2.37687100 0.05972700 > C(Fragment=1) 1.95506100 3.39391100 -0.57225400 > C(Fragment=1) 2.04577100 1.22887400 0.05810700 > C(Fragment=1) 0.03418800 -2.37691300 0.05973800 > C(Fragment=1) 2.04384400 -1.23202500 0.05812100 > C(Fragment=1) 1.94976900 -3.39693100 -0.57221600 > C(Fragment=1) 4.11865100 -0.00320500 -0.10140700 > C(Fragment=1) 5.89163100 -0.00459300 -1.46280200 > C(Fragment=1) 6.17110700 -0.00481000 0.79312500 > C(Fragment=1) -2.05748100 3.56643700 -0.09143500 > N(Fragment=1) -2.27902000 3.95956000 -1.32153900 > N(Fragment=1) -2.41709100 4.18980500 1.00516100 > C(Fragment=1) -2.94049100 5.11493700 -1.44056800 > C(Fragment=1) -3.07603000 5.34174600 0.81698700 > N(Fragment=1) -3.34785400 5.82174100 -0.38970300 > C(Fragment=1) -2.06303700 -3.56322800 -0.09144700 > N(Fragment=1) -2.28518100 -3.95599900 -1.32155400 > N(Fragment=1) -2.42362000 -4.18604300 1.00514400 > C(Fragment=1) -2.94844600 -5.11034500 -1.44059300 > C(Fragment=1) -3.08434800 -5.33695700 0.81696000 > N(Fragment=1) -3.35691200 -5.81652200 -0.38973500 > H(Fragment=1) 6.81215200 -0.00531200 1.64485000 > H(Fragment=1) 6.30898700 -0.00492000 -2.44360500 > H(Fragment=1) -3.39316800 5.89213500 1.67307600 > H(Fragment=1) -3.14934300 5.48400000 -2.41849400 > H(Fragment=1) -3.15786700 -5.47907700 -2.41852300 > H(Fragment=1) -3.40234400 -5.88685900 1.67304400 > H(Fragment=1) 2.46356500 4.28188600 -0.87525300 > H(Fragment=1) -4.94867100 0.00386800 -0.92891600 > H(Fragment=1) 2.45689700 -4.28569900 -0.87520000 > Cu(Fragment=2) 0.02999100 -0.00005700 1.65151200 > > 1 16 1.5 17 2.0 > 2 16 1.5 18 2.0 > 3 17 1.5 18 1.5 49 1.0 > 4 17 1.0 19 1.0 28 1.0 > 5 19 2.0 20 1.5 > 6 19 1.5 21 1.5 49 1.0 > 7 20 1.5 21 2.0 > 8 18 1.0 22 1.0 34 1.0 > 9 22 1.5 23 1.5 49 1.0 > 10 22 2.0 24 1.5 > 11 23 2.0 24 1.5 > 12 21 1.0 23 1.0 25 1.0 > 13 25 2.0 26 1.5 > 14 25 2.0 27 1.5 > 15 26 1.5 27 1.5 > 16 47 1.0 > 17 > 18 > 19 > 20 46 1.0 > 21 > 22 > 23 > 24 48 1.0 > 25 > 26 41 1.0 > 27 40 1.0 > 28 29 2.0 30 2.0 > 29 31 1.5 > 30 32 1.5 > 31 33 1.5 43 1.0 > 32 33 1.5 42 1.0 > 33 > 34 35 2.0 36 2.0 > 35 37 1.5 > 36 38 1.5 > 37 39 1.5 44 1.0 > 38 39 1.5 45 1.0 > 39 > 40 > 41 > 42 > 43 > 44 > 45 > 46 > 47 > 48 > 49 > > H C N > 6-31+g* > **** > Cu 0 > SDD > **** > > Cu 0 > SDD > please can anyone help me with this because I've been trying to solve it > for days!> > -- Herbert Fruchtl Senior Scientific Computing Officer / HPC Administrator School of Chemistry, IT Services University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532