From owner-chemistry: at :ccl.net Mon Mar 23 13:36:00 2020 From: "ahmed amine ahmedamine01012020/a\gmail.com" To: CCL Subject: CCL: Search did not lower the energy significantly. No lower point found - Message-Id: <-54006-200323100200-7244-crKhOjnm0r7EYABuAM2XJA=server.ccl.net> X-Original-From: "ahmed amine" Date: Mon, 23 Mar 2020 10:01:58 -0400 Sent to CCL by: "ahmed amine" [ahmedamine01012020:_:gmail.com] Hi ccl subsribers How to do if scf=xqc dont resolve a convergence problem for #p m062x/aug-cc-pvdz geom=connectivity scf= xqc polar pop=full #p wB97XD/aug-cc-pvdz geom=connectivity scf=xqc polar pop=full My molecule is C22H22N3O2S2 the variation of E is like: E= -1847.42077543512 Delta-E= -0.252989203484 Rises=F Damp=T E= -1847.65569388914 Delta-E= -0.234918454021 Rises=F Damp=F E= -1847.70195253862 Delta-E= -0.046258649472 Rises=F Damp=F E= -1847.70911096231 Delta-E= -0.007158423694 Rises=F Damp=F E= -1847.70957963744 Delta-E= -0.000468675128 Rises=F Damp=F E= -1847.70968741639 Delta-E= -0.000107778956 Rises=F Damp=F E= -1847.70970978782 Delta-E= -0.000022371431 Rises=F Damp=F E= -1847.70971399648 Delta-E= -0.000004208660 Rises=F Damp=F E= -1847.70971497056 Delta-E= -0.000000974075 Rises=F Damp=F E= -1847.70971515617 Delta-E= -0.000000185606 Rises=F Damp=F E= -1847.70971518140 Delta-E= -0.000000025235 Rises=F Damp=F E= -1847.70971518482 Delta-E= -0.000000003422 Rises=F Damp=F E= -1847.70971518576 Delta-E= -0.000000000939 Rises=F Damp=F E= -1847.70971518624 Delta-E= -0.000000000479 Rises=F Damp=F E= -1847.70971518664 Delta-E= -0.000000000400 Rises=F Damp=F E= -1847.70971518695 Delta-E= -0.000000000305 Rises=F Damp=F E= -1847.70971518533 Delta-E= 0.000000001612 Rises=F Damp=F E= -1847.70971517951 Delta-E= 0.000000005826 Rises=F Damp=F E= -1847.70971518071 Delta-E= -0.000000001202 Rises=F Damp=F E= -1847.70971524143 Delta-E= -0.000000060718 Rises=F Damp=F E= -1847.70971524141 Delta-E= 0.000000000021 Rises=F Damp=F E= -1847.70971524178 Delta-E= -0.000000000368 Rises=F Damp=F E= -1847.70971524122 Delta-E= 0.000000000551 Rises=F Damp=F E= -1847.70971524114 Delta-E= 0.000000000081 Rises=F Damp=F E= -1847.70971524170 Delta-E= -0.000000000559 Rises=F Damp=F E= -1847.70971524107 Delta-E= 0.000000000632 Rises=F Damp=F E= -1847.70971524061 Delta-E= 0.000000000457 Rises=F Damp=F E= -1847.70971524305 Delta-E= -0.000000002434 Rises=F Damp=F E= -1847.70971524208 Delta-E= 0.000000000967 Rises=F Damp=F E= -1847.70971524795 Delta-E= -0.000000005869 Rises=F Damp=F E= -1847.70971525092 Delta-E= -0.000000002970 Rises=F Damp=F E= -1847.70971525254 Delta-E= -0.000000001618 Rises=F Damp=F E= -1847.70971525093 Delta-E= 0.000000001604 Rises=F Damp=F E= -1847.70971524227 Delta-E= 0.000000008662 Rises=F Damp=F E= -1847.70971523601 Delta-E= 0.000000006261 Rises=F Damp=F E= -1847.70971523406 Delta-E= 0.000000001952 Rises=F Damp=F E= -1847.70971523210 Delta-E= 0.000000001955 Rises=F Damp=F E= -1847.70971523132 Delta-E= 0.000000000786 Rises=F Damp=F E= -1847.70971523025 Delta-E= 0.000000001062 Rises=F Damp=F E= -1847.70971524233 Delta-E= -0.000000012080 Rises=F Damp=F E= -1847.70971524160 Delta-E= 0.000000000729 Rises=F Damp=F E= -1847.70971524200 Delta-E= -0.000000000397 Rises=F Damp=F E= -1847.70971524186 Delta-E= 0.000000000146 Rises=F Damp=F E= -1847.70971524268 Delta-E= -0.000000000822 Rises=F Damp=F E= -1847.70971524250 Delta-E= 0.000000000180 Rises=F Damp=F E= -1847.70971524413 Delta-E= -0.000000001630 Rises=F Damp=F E= -1847.70971524502 Delta-E= -0.000000000889 Rises=F Damp=F E= -1847.70971524451 Delta-E= 0.000000000509 Rises=F Damp=F E= -1847.70971524347 Delta-E= 0.000000001042 Rises=F Damp=F E= -1847.70971524334 Delta-E= 0.000000000127 Rises=F Damp=F E= -1847.70971524333 Delta-E= 0.000000000005 Rises=F Damp=F E= -1847.70971524370 Delta-E= -0.000000000368 Rises=F Damp=F E= -1847.70971524873 Delta-E= -0.000000005031 Rises=F Damp=F E= -1847.70971524715 Delta-E= 0.000000001589 Rises=F Damp=F E= -1847.70971524865 Delta-E= -0.000000001509 Rises=F Damp=F E= -1847.70971525247 Delta-E= -0.000000003811 Rises=F Damp=F E= -1847.70971524913 Delta-E= 0.000000003336 Rises=F Damp=F E= -1847.70971524841 Delta-E= 0.000000000716 Rises=F Damp=F E= -1847.70971524741 Delta-E= 0.000000001005 Rises=F Damp=F E= -1847.70971524134 Delta-E= 0.000000006068 Rises=F Damp=F E= -1847.70971524172 Delta-E= -0.000000000377 Rises=F Damp=F E= -1847.70971524207 Delta-E= -0.000000000357 Rises=F Damp=F E= -1847.70971524227 Delta-E= -0.000000000196 Rises=F Damp=F E= -1847.70971524211 Delta-E= 0.000000000164 Rises=F Damp=F E= -1847.70971524198 Delta-E= 0.000000000127 Rises=F Damp=F E= -1847.70971524130 Delta-E= 0.000000000674 Rises=F Damp=F E= -1847.70971524132 Delta-E= -0.000000000015 Rises=F Damp=F E= -1847.70971524132 Delta-E= 0.000000000004 Rises=F Damp=F E= -1847.70971524161 Delta-E= -0.000000000296 Rises=F Damp=F E= -1847.70971524209 Delta-E= -0.000000000481 Rises=F Damp=F E= -1847.70971524294 Delta-E= -0.000000000848 Rises=F Damp=F E= -1847.70971524103 Delta-E= 0.000000001907 Rises=F Damp=F E= -1847.70971524196 Delta-E= -0.000000000923 Rises=F Damp=F E= -1847.70971524150 Delta-E= 0.000000000455 Rises=F Damp=F E= -1847.70971524267 Delta-E= -0.000000001165 Rises=F Damp=F E= -1847.70971524265 Delta-E= 0.000000000019 Rises=F Damp=F E= -1847.70971524165 Delta-E= 0.000000000997 Rises=F Damp=F E= -1847.70971524116 Delta-E= 0.000000000491 Rises=F Damp=F E= -1847.70971524151 Delta-E= -0.000000000351 Rises=F Damp=F E= -1847.70971524190 Delta-E= -0.000000000389 Rises=F Damp=F E= -1847.70971524198 Delta-E= -0.000000000084 Rises=F Damp=F E= -1847.70971524186 Delta-E= 0.000000000124 Rises=F Damp=F E= -1847.70971524194 Delta-E= -0.000000000079 Rises=F Damp=F E= -1847.70971524168 Delta-E= 0.000000000259 Rises=F Damp=F E= -1847.70971524098 Delta-E= 0.000000000701 Rises=F Damp=F E= -1847.70971524098 Delta-E= -0.000000000005 Rises=F Damp=F E= -1847.70971524171 Delta-E= -0.000000000729 Rises=F Damp=F E= -1847.70971524223 Delta-E= -0.000000000514 Rises=F Damp=F E= -1847.70971524179 Delta-E= 0.000000000439 Rises=F Damp=F E= -1847.70971524147 Delta-E= 0.000000000320 Rises=F Damp=F E= -1847.70971524029 Delta-E= 0.000000001182 Rises=F Damp=F E= -1847.70971524135 Delta-E= -0.000000001069 Rises=F Damp=F E= -1847.70971524259 Delta-E= -0.000000001233 Rises=F Damp=F E= -1847.70971524121 Delta-E= 0.000000001376 Rises=F Damp=F E= -1847.70971524117 Delta-E= 0.000000000042 Rises=F Damp=F E= -1847.70971524207 Delta-E= -0.000000000897 Rises=F Damp=F thank's in advance