********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: December 31, 2024 ************************ 2025-02-16 23:16:15 ************************* Executing minp... Reading input from MINP... Input file: calc=CC2 nstate=9 basis=def2-TZVP dfbasis_scf=auto dfbasis_cor=auto ecp=auto core=frozen #naf_cor= #naf_scf= #naftyp= redcost_exc=on localcc=2018 #lnoepso= #lnoepsv= #domrad= #lmp2dens= #dendec= #nchol= #osveps= #spairtol= #wpairtol= #laptol= #lccrest= lcorthr=tight ccprog=cis scfmaxit=1000 ccmaxit=1000 mem=100GB charge=2 mult=1 geom=xyz 59 C -2.37529389994119 2.11464148304974 -1.18202885827332 C -0.97697042995223 2.11915659250571 -1.19390921542805 C -0.28949859795690 2.43856758838451 -0.01889024961520 C -0.99818231216853 2.74765422019320 1.14623952977940 C -2.39610879899118 2.73148863994872 1.11457597191207 H -0.42634463668375 1.87748791735995 -2.10488925506011 H -0.46413970981445 2.99729566771055 2.06490990071013 C -3.31635259623991 3.02329834614850 2.22026477660859 C -2.90927228495861 3.37253069378015 3.51107149956344 C -5.56550086510177 3.18071832021920 2.85550317124980 C -3.86533893200512 3.63057720336382 4.49239128384880 H -1.84545647058496 3.44199773788965 3.74619951434881 C -5.21805384964505 3.53233322002223 4.15652613498565 H -6.61067022622383 3.09236033194535 2.55026185312573 H -3.55830604408309 3.90437709566545 5.50468828670923 H -6.00284939026016 3.72504722016580 4.89123865596610 C -3.27538480044014 1.80931036895701 -2.30058837764154 C -2.84493469868373 1.46683265051856 -3.58561231528002 C -3.78307415592651 1.19478261251262 -4.58035907769646 H -1.77698062625991 1.41363124990162 -3.80574141779134 C -5.51271424764458 1.61810459605284 -2.96744812453029 C -5.14171052234717 1.27237430919885 -4.26353200323151 H -3.45771554133439 0.92613177983893 -5.58830132321449 H -6.56329973488179 1.69045972358126 -2.67694804182679 H -5.91308447756888 1.06811596315163 -5.00925742079389 N -3.04267016761072 2.41818328412253 -0.03836648367170 N -4.61435342577679 1.88184937199030 -2.00279175212458 N -4.64974426007330 2.93043394286399 1.90369923993715 Ru -5.01225049241324 2.40311696146062 -0.05218248180658 N -6.98183524920036 2.38772254794736 -0.06576964590914 C -7.64568607444698 3.53085858920313 -0.37883693012740 C -7.63191486507144 1.23424589194510 0.23818262641366 C -9.04394137286159 3.54166319799798 -0.39430477092519 C -6.74216947411916 4.65010779472273 -0.67124452332290 C -9.02990399600036 1.20150889455473 0.23437281821635 C -6.71509825112327 0.12923815150934 0.54307850603927 C -9.73499886146156 2.36610518639192 -0.08477803238311 H -9.59176231472998 4.45222545233230 -0.64379483083312 C -7.16862265039223 5.93473847583699 -1.02013409727302 N -5.40416070314371 4.35337872035505 -0.57927909866916 H -9.56675470644020 0.28241961305322 0.47632963249830 C -7.12617056024985 -1.16196842386808 0.88610713946967 N -5.38074707112393 0.44687216178144 0.46957956386589 C -6.22742057892804 6.93017537261982 -1.27874528638667 H -8.23586709138854 6.15401307038902 -1.08886354529069 C -4.50282419369261 5.31870613959772 -0.83011445253378 C -6.17316645379626 -2.14259751561451 1.15775442039026 H -8.19069192066457 -1.39796128410032 0.94008941848835 C -4.46796749370504 -0.50426149489163 0.73292986014671 C -4.86979971499678 6.61443964199233 -1.18141056509248 H -6.54964428650160 7.93781432846472 -1.55226880428630 H -3.45317567029411 5.02903364722383 -0.74245923191539 C -4.81944043806861 -1.80563532396746 1.07920218992735 H -6.48333190956587 -3.15520150437890 1.42684732062749 H -3.42186487091470 -0.19819086744393 0.65980150523841 H -4.09613672313588 7.36074628869232 -1.37458718823527 H -4.03693458915313 -2.53976634875055 1.28311876507341 H -10.82728489655892 2.35752644786795 -0.09231408543715 H 0.80278999730145 2.44662973603294 -0.01115270853336 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=def2-tzvp basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 boysalg=jacobi bpcompo=0.95 bpcompv=0.98 bpdfo=0.95 bpocc=0.99995d0 bppdo=0.999d0 bppdv=0.98 bpedo=0.99995d0 bpedv=0.995d0 bp_subsyso=0.95 bp_subsysv=0.95 cabscorr=off cabsdual=off calc=cc2 ccmaxit=1000 ccprog=cis ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=2 cialg=direct ciguess=off cmpgrp=auto comprest=off coord_sys=ric core=frozen corembed=off csapprox=off cvs=off dboc=off deltaf12=off delocsomofact= dendec=laplace dens=0 denscorr=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=auto dfbasis_scf=auto dfbasis_scf_sm=auto dfintran=drpa dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=auto dual=off dual_df=off dyson=off ecp=auto edisp=off edisp_embed=off embed=off epairestfact=off epairscale=1.d0 etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_f12=0.d0 excrad_fin=0.000000000D+00 fastdbbsc=v2 fitting=coulomb fmm=off fmmord=8 fnonorb= freq=off gamma=1.d0 gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grid=auto grid_sm=auto gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none incore=off intalg=auto ip_ea=off itol=10 laptol=1.d-3 lccoporder=trffirst lcorthr=tight lccrest=off ldfgrad_tol=8 lmp2dens=on lnoepso=0.d0 lnoepsv=0.000075d0 localcc=2018 localcorrsymm=off locintrf=direct mact= maxact=off maxdim=200 maxex=0 maxmicroit=100 mcscfiguess=hf mem=100gb mmprog= molden=on mp2ongrid=off mpitasks=1 mulmet=3 mult=1 nab=off nacto=0 nactv=0 naf_amp=3.16d-3 naf_cor=0.1d0 naf_f12=off naf_scf=off nafalg=albe nafdens=on naftyp=jpq nchol=auto ndeps=1e-3 nstate=9 nsing=0 nto=off ntrip=0 num_grad=off occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=8 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=boys orblocv=pao orblocguess=cholesky osveps=-1.d0 ovirt=off ovltol=1e-7 ovosnorb=80.0 pao_subsys_tol=1e-3 pao_tol=1e-3 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qmreg= qmmm=off qro=off qscf=off redcost_exc=6 redcost_tddft=0.985d0 refdet=none rest=0 rgrid=log3 rism=off rohfcore=standard rohftype=semicanonical scfalg=auto scf_conv=difficult scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=1000 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=1000 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=1000 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=0.0d0 scsps_t=0.0d0 scspt=0.0d0 scspt_t=0.0d0 scspv=1.d0 spairtol=-1.d0 sqmprog= subminp=top subsys_bopu=on symm= talg=lapl temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=3.d-6 ************************ 2025-02-16 23:16:15 ************************* Executing integ... Allocation of 100.0 Gbytes of memory... Number of atoms: 59 Charge: 2 Number of electrons: 258 Number of core electrons: 80 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C -4.48865494 3.99609326 -2.23371081 12.000000 6 2 C -1.84620655 4.00462558 -2.25616144 12.000000 6 3 C -0.54707306 4.60822488 -0.03569740 12.000000 6 4 C -1.88629119 5.19231396 2.16607879 12.000000 6 5 C -4.52798940 5.16176544 2.10624333 12.000000 6 6 H -0.80567460 3.54793797 -3.97766422 1.007825 1 7 H -0.87709694 5.66406793 3.90211419 1.007825 1 8 C -6.26699814 5.71320587 4.19569235 12.000000 6 9 C -5.49772784 6.37315936 6.63496354 12.000000 6 10 C -10.51727239 6.01068651 5.39611894 12.000000 6 11 C -7.30443196 6.86079659 8.48938917 12.000000 6 12 H -3.48740731 6.50443305 7.07929109 1.007825 1 13 C -9.86069268 6.67514237 7.85469603 12.000000 6 14 H -12.49235623 5.84371411 4.81929645 1.007825 1 15 H -6.72422389 7.37820340 10.40235327 1.007825 1 16 H -11.34374132 7.03931905 9.24310147 1.007825 1 17 C -6.18958023 3.41910107 -4.34748196 12.000000 6 18 C -5.37614743 2.77191198 -6.77582527 12.000000 6 19 C -7.14897407 2.25781192 -8.65562421 12.000000 6 20 H -3.35800671 2.67137590 -7.19180898 1.007825 1 21 C -10.41752014 3.05777453 -5.60766425 12.000000 6 22 C -9.71642470 2.40443897 -8.05690781 12.000000 6 23 H -6.53413539 1.75013542 -10.56035901 1.007825 1 24 H -12.40283898 3.19450590 -5.05869865 1.007825 1 25 H -11.17411022 2.01844664 -9.46612462 1.007825 1 26 N -5.74981331 4.56970413 -0.07250215 14.003074 7 27 N -8.71986422 3.55617992 -3.78472790 14.003074 7 28 N -8.78674320 5.53771758 3.59747019 14.003074 7 29 Ru -9.47178070 4.54123290 -0.09861060 101.904348 44 30 N -13.19375647 4.51214168 -0.12428662 14.003074 7 31 C -14.44825272 6.67235572 -0.71589804 12.000000 6 32 C -14.42222891 2.33238671 0.45009993 12.000000 6 33 C -17.09057229 6.69277347 -0.74512803 12.000000 6 34 C -12.74085380 8.78743019 -1.26846831 12.000000 6 35 C -17.06404549 2.27052275 0.44290044 12.000000 6 36 C -12.68969660 0.24422471 1.02626964 12.000000 6 37 C -18.39648168 4.47129079 -0.16020726 12.000000 6 38 H -18.12580384 8.41348675 -1.21659591 1.007825 1 39 C -13.54673351 11.21503035 -1.92777406 12.000000 6 40 N -10.21238367 8.22669350 -1.09467885 14.003074 7 41 H -18.07854630 0.53369572 0.90013255 1.007825 1 42 C -13.46651068 -2.19580209 1.67449981 12.000000 6 43 N -10.16813831 0.84446600 0.88737677 14.003074 7 44 C -11.76811936 13.09613346 -2.41647838 12.000000 6 45 H -15.56353321 11.62939928 -2.05765389 1.007825 1 46 C -8.50910452 10.05089795 -1.56868897 12.000000 6 47 C -11.66559392 -4.04892250 2.18783878 12.000000 6 48 H -15.47816451 -2.64176396 1.77651153 1.007825 1 49 C -8.44323490 -0.95291612 1.38503670 12.000000 6 50 C -9.20258775 12.49947940 -2.23254241 12.000000 6 51 H -12.37703392 15.00029512 -2.93336291 1.007825 1 52 H -6.52555628 9.50349627 -1.40304461 1.007825 1 53 C -9.10742251 -3.41215624 2.03939657 12.000000 6 54 H -12.25172169 -5.96246671 2.69635066 1.007825 1 55 H -6.46638744 -0.37452646 1.24684414 1.007825 1 56 H -7.74057658 13.90979456 -2.59759332 1.007825 1 57 H -7.62870076 -4.79946282 2.42474305 1.007825 1 58 H -20.46060314 4.45507932 -0.17444834 1.007825 1 59 H 1.51705323 4.62346013 -0.02107556 1.007825 1 This molecule is an asymmetric top. Rotational constants [cm-1]: 0.004178268511 0.003799215037 0.003799146062 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 C 4.96405013 1.59156098 -1.58514071 2 C 7.60627026 1.62218231 -1.61421770 3 C 8.92518063 0.00238692 0.00420090 4 C 7.60560130 -1.61784402 1.62162036 5 C 4.96339852 -1.58813545 1.59055938 6 H 8.63144750 2.88897222 -2.87877181 7 H 8.63025700 -2.88435320 2.88687881 8 C 3.24302976 -3.12835355 3.12747015 9 C 4.03403630 -4.91104453 4.90895292 10 C -0.99651069 -4.03138121 4.02479265 11 C 2.24387605 -6.27959201 6.27396881 12 H 6.04830154 -5.22536543 5.22515907 13 C -0.31802192 -5.82885170 5.82088635 14 H -2.97672265 -3.61995380 3.61121283 15 H 2.84113053 -7.67777871 7.67116024 16 H -1.78868417 -6.85427905 6.84332407 17 C 3.24430431 3.13111669 -3.12343126 18 C 4.03608914 4.91484304 -4.90353658 19 C 2.24653118 6.28281965 -6.26991119 20 H 6.05050128 5.23046680 -5.21749081 21 C -0.99481909 4.03191340 -4.02481364 22 C -0.31555611 5.83039246 -5.81959805 23 H 2.84439058 7.68185324 -7.66599350 24 H -2.97522240 3.61918680 -3.61346334 25 H -1.78578228 6.85528387 -6.84320039 26 N 3.72216807 0.00146368 0.00221316 27 N 0.71906209 2.70518921 -2.69968923 28 N 0.71797330 -2.70405294 2.70104323 29 Ru 0.00000104 0.00015553 0.00010938 30 N -3.72217566 -0.00183675 -0.00231589 31 C -4.96568657 1.58538673 1.58661200 32 C -4.96176907 -1.59037278 -1.59302568 33 C -7.60793937 1.61399819 1.61499372 34 C -3.24748841 3.12399704 3.12757222 35 C -7.60393853 -1.62190506 -1.62496475 36 C -3.23985104 -3.12701550 -3.13178742 37 C -8.92518323 -0.00468872 -0.00588205 38 H -8.63442036 2.87839493 2.88088399 39 C -4.04101379 4.90446598 4.91015925 40 N -0.72183576 2.70022731 2.70414867 41 H -8.62730187 -2.88736237 -2.89231888 42 C -4.02910639 -4.90822327 -4.91553296 43 N -0.71520202 -2.70057719 -2.70501501 44 C -2.25278853 6.27117907 6.27953679 45 H -6.05573440 5.21849263 5.22375062 46 C 0.99076424 4.02562061 4.03226808 47 C -2.23760790 -6.27296703 -6.28260315 48 H -6.04305807 -5.22439179 -5.23188023 49 C 1.00056581 -4.02412226 -4.03087657 50 C 0.30974434 5.82079272 5.82969416 51 H -2.85201189 7.66757747 7.67767163 52 H 2.97155759 3.61413845 3.62154875 53 C 0.32384035 -5.81993389 -5.82929177 54 H -2.83349257 -7.66991457 -7.68161730 55 H 2.98038310 -3.61061718 -3.61748243 56 H 1.77896437 6.84462644 6.85579587 57 H 1.79551221 -6.84218949 -6.85345235 58 H -10.98941667 -0.00583106 -0.00729565 59 H 10.98941477 0.00271223 0.00495840 Nuclear repulsion energy [au]: 4376.942507653262 Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. Conventional basis set: 1 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 2 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 3 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 4 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 5 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 6 H def2-tzvp [ 5s 1p | 3s 1p ] 7 H def2-tzvp [ 5s 1p | 3s 1p ] 8 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 9 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 10 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 11 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 12 H def2-tzvp [ 5s 1p | 3s 1p ] 13 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 14 H def2-tzvp [ 5s 1p | 3s 1p ] 15 H def2-tzvp [ 5s 1p | 3s 1p ] 16 H def2-tzvp [ 5s 1p | 3s 1p ] 17 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 18 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 19 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 20 H def2-tzvp [ 5s 1p | 3s 1p ] 21 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 22 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 23 H def2-tzvp [ 5s 1p | 3s 1p ] 24 H def2-tzvp [ 5s 1p | 3s 1p ] 25 H def2-tzvp [ 5s 1p | 3s 1p ] 26 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 27 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 28 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 29 Ru def2-tzvp [ 7s 7p 5d 1f | 6s 4p 3d 1f ] 30 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 31 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 32 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 33 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 34 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 35 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 36 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 37 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 38 H def2-tzvp [ 5s 1p | 3s 1p ] 39 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 40 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 41 H def2-tzvp [ 5s 1p | 3s 1p ] 42 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 43 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 44 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 45 H def2-tzvp [ 5s 1p | 3s 1p ] 46 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 47 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 48 H def2-tzvp [ 5s 1p | 3s 1p ] 49 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 50 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 51 H def2-tzvp [ 5s 1p | 3s 1p ] 52 H def2-tzvp [ 5s 1p | 3s 1p ] 53 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 54 H def2-tzvp [ 5s 1p | 3s 1p ] 55 H def2-tzvp [ 5s 1p | 3s 1p ] 56 H def2-tzvp [ 5s 1p | 3s 1p ] 57 H def2-tzvp [ 5s 1p | 3s 1p ] 58 H def2-tzvp [ 5s 1p | 3s 1p ] 59 H def2-tzvp [ 5s 1p | 3s 1p ] Total number of basis functions: 1288 Fitting basis set for the SCF calculation: 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 6 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 7 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 8 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 9 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 10 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 11 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 12 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 13 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 14 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 15 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 16 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 17 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 18 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 19 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 20 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 21 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 22 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 23 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 24 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 25 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 26 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 27 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 28 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 29 Ru def2-qzvpp-ri-jk [ 13s 12p 10d 9f 6g 3h 2i | 11s 10p 9d 8f 6g 3h 2i ] 30 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 31 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 32 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 33 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 34 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 35 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 36 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 37 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 38 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 39 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 40 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 41 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 42 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 43 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 44 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 45 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 46 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 47 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 48 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 49 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 50 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 51 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 52 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 53 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 54 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 55 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 56 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 57 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 58 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 59 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] Total number of basis functions: 3363 Fitting basis set for the correlation calculation: 1 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 2 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 3 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 4 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 5 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 6 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 7 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 8 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 9 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 10 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 11 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 12 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 13 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 14 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 15 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 16 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 17 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 18 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 19 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 20 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 21 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 22 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 23 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 24 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 25 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 26 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 27 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 28 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 29 Ru def2-tzvp-ri [ 8s 7p 6d 5f 3g 2h | 8s 7p 6d 5f 3g 2h ] 30 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 31 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 32 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 33 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 34 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 35 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 36 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 37 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 38 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 39 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 40 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 41 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 42 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 43 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 44 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 45 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 46 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 47 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 48 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 49 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 50 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 51 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 52 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 53 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 54 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 55 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 56 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 57 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 58 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 59 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] Total number of basis functions: 3209 Effective core potentials: 29 Ru def2-ecp-28 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.C.def2-tzvp.0 Generating SCFDENSITIES.H.def2-tzvp.0 Generating SCFDENSITIES.N.def2-tzvp.0 Generating SCFDENSITIES.Ru.def2-tzvp.0 CPU time [min]: 0.008 Wall time [min]: 0.037 Character table for point group C1: E A 1 Number of basis functions per irrep: A 1288 Calculation of overlap integrals... CPU time [min]: 0.009 Wall time [min]: 0.038 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.862483E-05 CPU time [min]: 0.021 Wall time [min]: 0.044 Calculation of kinetic energy integrals... CPU time [min]: 0.021 Wall time [min]: 0.044 Calculation of dipole moment integrals... CPU time [min]: 0.022 Wall time [min]: 0.044 Calculation of second moment integrals... CPU time [min]: 0.025 Wall time [min]: 0.046 Calculation of third moment integrals... CPU time [min]: 0.029 Wall time [min]: 0.048 Calculation of linear momentum integrals... CPU time [min]: 0.030 Wall time [min]: 0.048 Calculation of angular momentum integrals... CPU time [min]: 0.031 Wall time [min]: 0.049 Calculation of nuclear attraction integrals... CPU time [min]: 0.035 Wall time [min]: 0.051 Calculation of core potential integrals... CPU time [min]: 0.124 Wall time [min]: 0.137 Calculation of prescreening integrals... CPU time [min]: 0.238 Wall time [min]: 0.194 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 0.241 Wall time [min]: 0.195 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.236759E-07 Warning! Ill-conditioned two-center integral matrix. This may result in convergence problems. CPU time [min]: 0.252 Wall time [min]: 0.201 ************************ 2025-02-16 23:16:27 ************************* Executing scf... Allocation of 100.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.011 Wall time [min]: 0.007 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2.664 Wall time [min]: 1.341 Fitting and assembly step of exchange... CPU time [min]: 3.273 Wall time [min]: 1.645 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.521 Wall time [min]: 1.769 RMS of [F,P]: 0.04360159670294 RMS of difference density: 0.16854307172331 Gap [au]: 0.01652385 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1528.3588343255014479 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 3.533 Wall time [min]: 1.775 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 6.312 Wall time [min]: 3.165 Fitting and assembly step of exchange... CPU time [min]: 6.921 Wall time [min]: 3.469 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 7.169 Wall time [min]: 3.593 RMS of [F,P]: 0.01612121745548 RMS of difference density: 0.57991561308732 Gap [au]: 0.00037084 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1525.0328503677847038 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 7.183 Wall time [min]: 3.600 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 9.969 Wall time [min]: 4.994 Fitting and assembly step of exchange... CPU time [min]: 10.579 Wall time [min]: 5.298 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 10.828 Wall time [min]: 5.423 RMS of [F,P]: 0.02579196617739 RMS of difference density: 0.57374706255532 Gap [au]: 0.00007289 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1267.3656835326764849 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 10.842 Wall time [min]: 5.430 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 13.620 Wall time [min]: 6.819 Fitting and assembly step of exchange... CPU time [min]: 14.230 Wall time [min]: 7.124 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 14.479 Wall time [min]: 7.248 RMS of [F,P]: 0.00881594457575 RMS of difference density: 0.00680568036133 Gap [au]: 0.00440101 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1547.5340288465886260 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 14.493 Wall time [min]: 7.255 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.270 Wall time [min]: 8.644 Fitting and assembly step of exchange... CPU time [min]: 17.880 Wall time [min]: 8.949 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 18.129 Wall time [min]: 9.073 RMS of [F,P]: 0.00505682339531 RMS of difference density: 0.00622119612010 Gap [au]: 0.02351135 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1564.5702344090750557 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 18.143 Wall time [min]: 9.081 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 20.919 Wall time [min]: 10.468 Fitting and assembly step of exchange... CPU time [min]: 21.529 Wall time [min]: 10.773 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.778 Wall time [min]: 10.898 RMS of [F,P]: 0.00094822733220 RMS of difference density: 0.00097865642983 Gap [au]: 0.26741944 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1569.6160678344767803 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 21.792 Wall time [min]: 10.905 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 24.568 Wall time [min]: 12.293 Fitting and assembly step of exchange... CPU time [min]: 25.177 Wall time [min]: 12.598 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 25.426 Wall time [min]: 12.722 RMS of [F,P]: 0.00049092399205 RMS of difference density: 0.00057734863657 Gap [au]: 0.30911534 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1569.7900043657609785 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 25.438 Wall time [min]: 12.728 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.213 Wall time [min]: 14.116 Fitting and assembly step of exchange... CPU time [min]: 28.823 Wall time [min]: 14.421 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 29.072 Wall time [min]: 14.545 RMS of [F,P]: 0.00021196885363 RMS of difference density: 0.00029776092249 Gap [au]: 0.33592935 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1569.8617900927838491 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 29.084 Wall time [min]: 14.551 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 31.859 Wall time [min]: 15.939 Fitting and assembly step of exchange... CPU time [min]: 32.469 Wall time [min]: 16.243 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 32.717 Wall time [min]: 16.368 RMS of [F,P]: 0.00006082458457 RMS of difference density: 0.00009158716453 Gap [au]: 0.34189044 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1569.8782796624072944 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 32.730 Wall time [min]: 16.374 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 35.505 Wall time [min]: 17.761 Fitting and assembly step of exchange... CPU time [min]: 36.115 Wall time [min]: 18.066 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 36.364 Wall time [min]: 18.191 RMS of [F,P]: 0.00003248322051 RMS of difference density: 0.00005809130827 Gap [au]: 0.34268789 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1569.8801411455951893 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 36.376 Wall time [min]: 18.197 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 39.151 Wall time [min]: 19.585 Fitting and assembly step of exchange... CPU time [min]: 39.762 Wall time [min]: 19.890 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 40.010 Wall time [min]: 20.014 RMS of [F,P]: 0.00001543906694 RMS of difference density: 0.00003760926173 Gap [au]: 0.34366711 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1569.8806484262495360 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 40.023 Wall time [min]: 20.020 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 42.798 Wall time [min]: 21.408 Fitting and assembly step of exchange... CPU time [min]: 43.407 Wall time [min]: 21.713 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 43.656 Wall time [min]: 21.837 RMS of [F,P]: 0.00000714826280 RMS of difference density: 0.00001324521985 Gap [au]: 0.34382281 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1569.8808415207840881 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 43.668 Wall time [min]: 21.843 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 46.443 Wall time [min]: 23.231 Fitting and assembly step of exchange... CPU time [min]: 47.052 Wall time [min]: 23.535 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 47.301 Wall time [min]: 23.660 RMS of [F,P]: 0.00000369083735 RMS of difference density: 0.00000852187728 Gap [au]: 0.34379178 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1569.8808761005875567 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 47.313 Wall time [min]: 23.666 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 50.089 Wall time [min]: 25.053 Fitting and assembly step of exchange... CPU time [min]: 50.699 Wall time [min]: 25.358 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 50.947 Wall time [min]: 25.483 RMS of [F,P]: 0.00000185041158 RMS of difference density: 0.00000434237711 Gap [au]: 0.34376860 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1569.8808898534516629 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 50.960 Wall time [min]: 25.489 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 53.783 Wall time [min]: 26.901 Fitting and assembly step of exchange... CPU time [min]: 54.393 Wall time [min]: 27.206 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 54.643 Wall time [min]: 27.331 RMS of [F,P]: 0.00000096345805 RMS of difference density: 0.00000258124539 Gap [au]: 0.34368784 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1569.8808933080908901 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 54.655 Wall time [min]: 27.337 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 57.478 Wall time [min]: 28.748 Fitting and assembly step of exchange... CPU time [min]: 58.088 Wall time [min]: 29.053 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 58.337 Wall time [min]: 29.178 RMS of [F,P]: 0.00000035866071 RMS of difference density: 0.00000069042688 Gap [au]: 0.34368280 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1569.8808941496208718 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 58.350 Wall time [min]: 29.184 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 61.173 Wall time [min]: 30.596 Fitting and assembly step of exchange... CPU time [min]: 61.784 Wall time [min]: 30.901 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 62.034 Wall time [min]: 31.026 RMS of [F,P]: 0.00000019423717 RMS of difference density: 0.00000031422201 Gap [au]: 0.34369066 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1569.8808942219202436 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 62.046 Wall time [min]: 31.032 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 64.870 Wall time [min]: 32.444 Fitting and assembly step of exchange... CPU time [min]: 65.480 Wall time [min]: 32.749 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 65.730 Wall time [min]: 32.874 RMS of [F,P]: 0.00000009613970 RMS of difference density: 0.00000022039437 Gap [au]: 0.34369509 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1569.8808942453542841 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 65.742 Wall time [min]: 32.880 Constructing Fock-matrix... First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 129. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 68.565 Wall time [min]: 34.292 Fitting and assembly step of exchange... CPU time [min]: 69.175 Wall time [min]: 34.596 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 69.425 Wall time [min]: 34.721 RMS of [F,P]: 0.00000005157851 RMS of difference density: 0.00000009784027 Gap [au]: 0.34369684 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1569.8808942542364093 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 129 FINAL BETA OCC: 129 ***FINAL HARTREE-FOCK ENERGY: -1569.8808942542364093 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2025-02-16 23:51:14 ************************* Executing orbloc... Allocation of 100.0 Gbytes of memory... Localization of occupied orbitals... Localization type: Boys Localization algorithm: Jacobi Step Convergence 1 28.610476888477 2 8.488596539251 3 0.595038340547 4 0.101799017094 5 0.072360518523 6 0.154804940405 7 0.046201150684 8 0.014636497988 9 0.005410786274 10 0.001952506854 11 0.000697820599 12 0.000249582878 13 0.000089508193 14 0.000032260931 15 0.000011690641 16 0.000004256242 17 0.000001555131 18 0.000000569669 19 0.000000209050 20 0.000000076808 21 0.000000028243 22 0.000000010391 23 0.000000003825 24 0.000000001408 25 0.000000000518 Localization succeeded. File MOCOEF is overwritten with localized orbitals. CPU time [min]: 0.055 Wall time [min]: 0.050 ************************ 2025-02-16 23:51:17 ************************* Executing integ... Allocation of 100.0 Gbytes of memory... Basis set information: Maximum angular momentum: i Maximum number of contracted Gaussians: 11 Maximum number of primitive Gaussians: 14 Spherical harmonic GTOs are used. Conventional basis set: 1 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 2 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 3 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 4 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 5 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 6 H def2-tzvp [ 5s 1p | 3s 1p ] 7 H def2-tzvp [ 5s 1p | 3s 1p ] 8 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 9 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 10 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 11 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 12 H def2-tzvp [ 5s 1p | 3s 1p ] 13 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 14 H def2-tzvp [ 5s 1p | 3s 1p ] 15 H def2-tzvp [ 5s 1p | 3s 1p ] 16 H def2-tzvp [ 5s 1p | 3s 1p ] 17 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 18 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 19 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 20 H def2-tzvp [ 5s 1p | 3s 1p ] 21 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 22 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 23 H def2-tzvp [ 5s 1p | 3s 1p ] 24 H def2-tzvp [ 5s 1p | 3s 1p ] 25 H def2-tzvp [ 5s 1p | 3s 1p ] 26 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 27 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 28 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 29 Ru def2-tzvp [ 7s 7p 5d 1f | 6s 4p 3d 1f ] 30 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 31 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 32 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 33 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 34 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 35 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 36 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 37 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 38 H def2-tzvp [ 5s 1p | 3s 1p ] 39 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 40 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 41 H def2-tzvp [ 5s 1p | 3s 1p ] 42 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 43 N def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 44 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 45 H def2-tzvp [ 5s 1p | 3s 1p ] 46 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 47 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 48 H def2-tzvp [ 5s 1p | 3s 1p ] 49 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 50 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 51 H def2-tzvp [ 5s 1p | 3s 1p ] 52 H def2-tzvp [ 5s 1p | 3s 1p ] 53 C def2-tzvp [ 11s 6p 2d 1f | 5s 3p 2d 1f ] 54 H def2-tzvp [ 5s 1p | 3s 1p ] 55 H def2-tzvp [ 5s 1p | 3s 1p ] 56 H def2-tzvp [ 5s 1p | 3s 1p ] 57 H def2-tzvp [ 5s 1p | 3s 1p ] 58 H def2-tzvp [ 5s 1p | 3s 1p ] 59 H def2-tzvp [ 5s 1p | 3s 1p ] Total number of basis functions: 1288 Fitting basis set for the SCF calculation: 1 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 2 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 3 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 4 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 5 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 6 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 7 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 8 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 9 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 10 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 11 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 12 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 13 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 14 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 15 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 16 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 17 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 18 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 19 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 20 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 21 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 22 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 23 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 24 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 25 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 26 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 27 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 28 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 29 Ru def2-qzvpp-ri-jk [ 13s 12p 10d 9f 6g 3h 2i | 11s 10p 9d 8f 6g 3h 2i ] 30 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 31 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 32 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 33 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 34 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 35 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 36 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 37 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 38 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 39 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 40 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 41 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 42 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 43 N def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 4d 2f 1g ] 44 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 45 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 46 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 47 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 48 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 49 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 50 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 51 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 52 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 53 C def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ] 54 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 55 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 56 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 57 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 58 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] 59 H def2-qzvpp-ri-jk [ 4s 2p 2d | 2s 2p 2d ] Total number of basis functions: 3363 Fitting basis set for the correlation calculation: 1 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 2 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 3 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 4 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 5 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 6 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 7 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 8 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 9 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 10 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 11 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 12 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 13 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 14 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 15 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 16 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 17 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 18 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 19 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 20 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 21 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 22 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 23 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 24 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 25 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 26 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 27 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 28 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 29 Ru def2-tzvp-ri [ 8s 7p 6d 5f 3g 2h | 8s 7p 6d 5f 3g 2h ] 30 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 31 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 32 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 33 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 34 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 35 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 36 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 37 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 38 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 39 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 40 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 41 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 42 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 43 N def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 44 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 45 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 46 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 47 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 48 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 49 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 50 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 51 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 52 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 53 C def2-tzvp-ri [ 8s 6p 5d 3f 1g | 8s 6p 4d 3f 1g ] 54 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 55 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 56 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 57 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 58 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] 59 H def2-tzvp-ri [ 4s 3p 2d | 4s 2p 1d ] Total number of basis functions: 3209 Effective core potentials: 29 Ru def2-ecp-28 Calculation of prescreening integrals... CPU time [min]: 0.118 Wall time [min]: 0.061 Calculation of two-center Coulomb integrals... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 0.120 Wall time [min]: 0.062 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.208659E-05 CPU time [min]: 0.129 Wall time [min]: 0.067 ************************ 2025-02-16 23:51:21 ************************* Executing cis... Allocation of 100.0 Gbytes of memory... Read MO coeff. matrix and orbital energies... Generate singlet trial vectors... Starting DF-CIS iteration Singlet excited states Constructing local fitting domains... Maximum number of atoms in fitting domains: 2 Average number of atoms in fitting domains: 2.0 Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1.617 Wall time [min]: 0.809 Assembly step of exchange... CPU time [min]: 1.628 Wall time [min]: 0.815 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 2.189 Wall time [min]: 1.095 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.678603992 0.2022903 0.0690664 for root 2 -1569.678603992 0.2022903 0.0620221 for root 3 -1569.664460019 0.2164342 0.1057828 for root 4 -1569.641408348 0.2394859 0.0851134 for root 5 -1569.631320791 0.2495735 0.1105264 for root 6 -1569.631042913 0.2498513 0.0530036 for root 7 -1569.630413097 0.2504812 0.1354136 for root 8 -1569.614519459 0.2663748 0.0574180 ============================================================================ 0/ 8 states have converged. CPU time [min]: 2.192 Wall time [min]: 1.097 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.793 Wall time [min]: 1.898 Assembly step of exchange... CPU time [min]: 3.805 Wall time [min]: 1.903 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 4.374 Wall time [min]: 2.188 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.700407412 -0.0218034 0.0449478 for root 2 -1569.700403456 -0.0217995 0.0449789 for root 3 -1569.685039350 -0.0205793 0.0452089 for root 4 -1569.665873992 -0.0244656 0.0792504 for root 5 -1569.665839487 -0.0345187 0.0794675 for root 6 -1569.662578070 -0.0315352 0.0599829 for root 7 -1569.659133541 -0.0287204 0.0546302 for root 8 -1569.634003524 -0.0194841 0.0817202 ============================================================================ 0/ 8 states have converged. CPU time [min]: 4.378 Wall time [min]: 2.190 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 5.980 Wall time [min]: 2.991 Assembly step of exchange... CPU time [min]: 5.991 Wall time [min]: 2.997 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 6.561 Wall time [min]: 3.281 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704384806 -0.0039774 0.0157310 for root 2 -1569.704376431 -0.0039730 0.0157001 for root 3 -1569.690453161 -0.0054138 0.0172469 for root 4 -1569.680705853 -0.0148319 0.0325452 for root 5 -1569.680688394 -0.0148489 0.0327212 for root 6 -1569.676842664 -0.0142646 0.0394176 for root 7 -1569.670370397 -0.0112369 0.0305910 for root 8 -1569.652439308 -0.0184358 0.0359156 ============================================================================ 0/ 8 states have converged. CPU time [min]: 6.565 Wall time [min]: 3.284 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 8.173 Wall time [min]: 4.087 Assembly step of exchange... CPU time [min]: 8.184 Wall time [min]: 4.093 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 8.757 Wall time [min]: 4.379 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.705096807 -0.0007120 0.0108652 for root 2 -1569.705088355 -0.0007119 0.0107559 for root 3 -1569.691739177 -0.0012860 0.0154361 for root 4 -1569.685489120 -0.0047833 0.0490318 for root 5 -1569.682747913 -0.0020595 0.0146002 for root 6 -1569.682708853 -0.0058662 0.0134744 for root 7 -1569.674720408 -0.0043500 0.0350828 for root 8 -1569.657133147 -0.0046938 0.0272853 ============================================================================ 0/ 8 states have converged. CPU time [min]: 8.762 Wall time [min]: 4.382 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 10.368 Wall time [min]: 5.185 Assembly step of exchange... CPU time [min]: 10.380 Wall time [min]: 5.191 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 10.950 Wall time [min]: 5.476 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.705676654 -0.0005798 0.0129100 for root 2 -1569.705669122 -0.0005808 0.0128352 for root 3 -1569.692341419 -0.0006022 0.0197754 for root 4 -1569.691300287 -0.0058112 0.0300344 for root 5 -1569.683787678 -0.0010398 0.0037522 for root 6 -1569.683787678 -0.0010788 0.0207623 for root 7 -1569.679378292 -0.0046579 0.0342477 for root 8 -1569.662374986 -0.0052418 0.0365889 ============================================================================ 0/ 8 states have converged. CPU time [min]: 10.957 Wall time [min]: 5.479 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 12.565 Wall time [min]: 6.283 Assembly step of exchange... CPU time [min]: 12.576 Wall time [min]: 6.289 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 13.149 Wall time [min]: 6.576 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.707010317 -0.0013337 0.0258786 for root 2 -1569.707007431 -0.0013383 0.0258851 for root 3 -1569.694740708 -0.0023993 0.0231983 for root 4 -1569.692091171 -0.0007909 0.0145489 for root 5 -1569.691061467 -0.0072738 0.0657839 for root 6 -1569.691037405 -0.0072497 0.0664454 for root 7 -1569.684068078 -0.0046898 0.0303869 for root 8 -1569.680970209 -0.0185952 0.0436790 ============================================================================ 0/ 8 states have converged. CPU time [min]: 13.157 Wall time [min]: 6.580 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 14.766 Wall time [min]: 7.384 Assembly step of exchange... CPU time [min]: 14.778 Wall time [min]: 7.390 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 15.351 Wall time [min]: 7.677 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.714566076 -0.0075558 0.0499070 for root 2 -1569.714373321 -0.0073659 0.0511287 for root 3 -1569.702470214 -0.0077295 0.0280016 for root 4 -1569.702418696 -0.0103275 0.0290330 for root 5 -1569.696708900 -0.0056474 0.0181763 for root 6 -1569.692247404 -0.0012100 0.0045732 for root 7 -1569.688147753 -0.0040797 0.0254989 for root 8 -1569.682971413 -0.0020012 0.0128533 ============================================================================ 0/ 8 states have converged. CPU time [min]: 15.360 Wall time [min]: 7.681 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 16.970 Wall time [min]: 8.486 Assembly step of exchange... CPU time [min]: 16.982 Wall time [min]: 8.492 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.556 Wall time [min]: 8.779 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.720086534 -0.0055205 0.0270943 for root 2 -1569.719979976 -0.0056067 0.0283837 for root 3 -1569.703811838 -0.0013416 0.0100080 for root 4 -1569.703789352 -0.0013707 0.0104599 for root 5 -1569.697099870 -0.0003910 0.0064856 for root 6 -1569.692280782 -0.0000334 0.0016821 for root 7 -1569.689762502 -0.0016147 0.0197573 for root 8 -1569.683288862 -0.0003174 0.0066210 ============================================================================ 0/ 8 states have converged. CPU time [min]: 17.566 Wall time [min]: 8.784 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 19.175 Wall time [min]: 9.588 Assembly step of exchange... CPU time [min]: 19.186 Wall time [min]: 9.594 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 19.760 Wall time [min]: 9.881 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.722361037 -0.0022745 0.0276908 for root 2 -1569.722209626 -0.0022296 0.0270335 for root 3 -1569.704169818 -0.0003580 0.0102709 for root 4 -1569.704124906 -0.0003356 0.0099503 for root 5 -1569.699772381 -0.0026725 0.0987943 for root 6 -1569.697158817 -0.0048780 0.0043983 for root 7 -1569.692290461 -0.0025280 0.0008076 for root 8 -1569.686472630 -0.0031838 0.0478584 ============================================================================ 0/ 8 states have converged. CPU time [min]: 19.771 Wall time [min]: 9.886 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.380 Wall time [min]: 10.691 Assembly step of exchange... CPU time [min]: 21.392 Wall time [min]: 10.697 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.966 Wall time [min]: 10.984 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.734464724 -0.0121037 0.0672427 for root 2 -1569.724950975 -0.0027413 0.0199084 for root 3 -1569.724834095 -0.0206643 0.0215759 for root 4 -1569.704621037 -0.0004961 0.0097240 for root 5 -1569.704585103 -0.0048127 0.0102793 for root 6 -1569.697177573 -0.0000188 0.0012684 for root 7 -1569.692285697 0.0000048 0.0006772 for root 8 -1569.688729079 -0.0022564 0.0112469 ============================================================================ 0/ 8 states have converged. CPU time [min]: 21.978 Wall time [min]: 10.990 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 23.592 Wall time [min]: 11.797 Assembly step of exchange... CPU time [min]: 23.604 Wall time [min]: 11.803 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 24.178 Wall time [min]: 12.090 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.743486101 -0.0090214 0.0317276 for root 2 -1569.725501322 -0.0005503 0.0062928 for root 3 -1569.725483902 -0.0006498 0.0070453 for root 4 -1569.704743876 -0.0001228 0.0035506 for root 5 -1569.704736651 -0.0001515 0.0039648 for root 6 -1569.697183261 -0.0000057 0.0004472 for root 7 -1569.692283052 0.0000026 0.0003381 for root 8 -1569.688963648 -0.0002346 0.0058423 ============================================================================ 0/ 8 states have converged. CPU time [min]: 24.191 Wall time [min]: 12.096 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 25.802 Wall time [min]: 12.902 Assembly step of exchange... CPU time [min]: 25.814 Wall time [min]: 12.908 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 26.388 Wall time [min]: 13.195 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745020196 -0.0015341 0.0114130 for root 2 -1569.725551590 -0.0000503 0.0022378 for root 3 -1569.725542864 -0.0000590 0.0021613 for root 4 -1569.704758393 -0.0000145 0.0012474 for root 5 -1569.704749873 -0.0000132 0.0014115 for root 6 -1569.697186888 -0.0000036 0.0002388 for root 7 -1569.692282749 0.0000003 0.0001194 for root 8 -1569.689036587 -0.0000729 0.0033518 ============================================================================ 0/ 8 states have converged. CPU time [min]: 26.402 Wall time [min]: 13.202 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.013 Wall time [min]: 14.008 Assembly step of exchange... CPU time [min]: 28.025 Wall time [min]: 14.013 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.600 Wall time [min]: 14.301 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745196582 -0.0001764 0.0036351 for root 2 -1569.725556325 -0.0000047 0.0008227 for root 3 -1569.725546839 -0.0000040 0.0007495 for root 4 -1569.704759961 -0.0000016 0.0004816 for root 5 -1569.704753879 -0.0000040 0.0005842 for root 6 -1569.697186578 0.0000003 0.0001493 for root 7 -1569.692282565 0.0000002 0.0000479 for root 8 -1569.689071755 -0.0000352 0.0027307 ============================================================================ 0/ 8 states have converged. CPU time [min]: 28.614 Wall time [min]: 14.308 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 30.230 Wall time [min]: 15.116 Assembly step of exchange... CPU time [min]: 30.242 Wall time [min]: 15.122 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 30.817 Wall time [min]: 15.410 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745214777 -0.0000182 0.0012869 for root 2 -1569.725556973 -0.0000006 0.0002678 for root 3 -1569.725547233 -0.0000004 0.0002450 for root 4 -1569.704760565 -0.0000006 0.0001651 for root 5 -1569.704754982 -0.0000011 0.0002309 for root 6 -1569.697186325 0.0000003 0.0000886 for root 7 -1569.692282612 -0.0000000 0.0000218 for root 8 -1569.689101652 -0.0000299 0.0026955 ============================================================================ 0/ 8 states have converged. CPU time [min]: 30.833 Wall time [min]: 15.417 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 32.449 Wall time [min]: 16.226 Assembly step of exchange... CPU time [min]: 32.461 Wall time [min]: 16.231 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 33.036 Wall time [min]: 16.519 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745216667 -0.0000019 0.0004023 for root 2 -1569.725557313 -0.0000003 0.0000817 for root 3 -1569.725547577 -0.0000003 0.0000773 for root 4 -1569.704760866 -0.0000003 0.0000570 for root 5 -1569.704755693 -0.0000007 0.0000858 for root 6 -1569.697186427 -0.0000001 0.0000401 for root 7 -1569.692282675 -0.0000001 0.0000098 for root 8 -1569.689119691 -0.0000180 0.0016406 ============================================================================ 0/ 8 states have converged. CPU time [min]: 33.053 Wall time [min]: 16.527 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 34.669 Wall time [min]: 17.336 Assembly step of exchange... CPU time [min]: 34.681 Wall time [min]: 17.341 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 35.256 Wall time [min]: 17.629 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745216885 -0.0000002 0.0001252 for root 2 -1569.725557398 -0.0000001 0.0000271 for root 3 -1569.725547631 -0.0000001 0.0000243 for root 4 -1569.704760973 -0.0000001 0.0000205 for root 5 -1569.704755918 -0.0000002 0.0000320 for root 6 -1569.697186412 0.0000000 0.0000146 for root 7 -1569.692282689 -0.0000000 0.0000040 for root 8 -1569.689126671 -0.0000070 0.0007746 ============================================================================ 0/ 8 states have converged. CPU time [min]: 35.273 Wall time [min]: 17.638 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 141.135 ( 4.398 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 36.889 Wall time [min]: 18.446 Assembly step of exchange... CPU time [min]: 36.901 Wall time [min]: 18.451 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 37.476 Wall time [min]: 18.739 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.745216928 -0.0000000 0.0000339 for root 2 -1569.725557400 -0.0000000 0.0000083 for root 3 -1569.725547627 0.0000000 0.0000072 for root 4 -1569.704760934 0.0000000 0.0000073 for root 5 -1569.704755886 0.0000000 0.0000096 for root 6 -1569.697186414 -0.0000000 0.0000049 for root 7 -1569.692282691 -0.0000000 0.0000015 for root 8 -1569.689127438 -0.0000008 0.0002980 ============================================================================ 0/ 8 states have converged. CPU time [min]: 37.495 Wall time [min]: 18.748 The iteration has converged in 17 steps for all the roots. ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 4.5 Average number of local fitting functions in domains: 334.787 ( 10.433 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 38.388 Wall time [min]: 19.195 Assembly step of exchange... CPU time [min]: 38.408 Wall time [min]: 19.205 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 38.611 Wall time [min]: 19.306 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750322871 -0.0051059 0.0037699 ============================================================================ 0/ 1 states have converged. CPU time [min]: 38.611 Wall time [min]: 19.307 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 334.787 ( 10.433 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 39.506 Wall time [min]: 19.754 Assembly step of exchange... CPU time [min]: 39.526 Wall time [min]: 19.764 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 39.733 Wall time [min]: 19.868 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750332209 -0.0000093 0.0009756 ============================================================================ 0/ 1 states have converged. CPU time [min]: 39.734 Wall time [min]: 19.868 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 4.7 Average number of local fitting functions in domains: 352.135 ( 10.973 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 40.668 Wall time [min]: 20.335 Assembly step of exchange... CPU time [min]: 40.689 Wall time [min]: 20.345 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 40.896 Wall time [min]: 20.449 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333281 -0.0000011 0.0003929 ============================================================================ 0/ 1 states have converged. CPU time [min]: 40.896 Wall time [min]: 20.449 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 4.5 Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 41.788 Wall time [min]: 20.895 Assembly step of exchange... CPU time [min]: 41.807 Wall time [min]: 20.905 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 42.015 Wall time [min]: 21.009 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333739 -0.0000005 0.0002250 ============================================================================ 0/ 1 states have converged. CPU time [min]: 42.016 Wall time [min]: 21.009 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 42.908 Wall time [min]: 21.455 Assembly step of exchange... CPU time [min]: 42.928 Wall time [min]: 21.465 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 43.136 Wall time [min]: 21.569 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333795 -0.0000001 0.0001962 ============================================================================ 0/ 1 states have converged. CPU time [min]: 43.137 Wall time [min]: 21.569 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 44.030 Wall time [min]: 22.016 Assembly step of exchange... CPU time [min]: 44.050 Wall time [min]: 22.026 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 44.258 Wall time [min]: 22.130 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333873 -0.0000001 0.0001957 ============================================================================ 0/ 1 states have converged. CPU time [min]: 44.259 Wall time [min]: 22.130 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 4.5 Average number of local fitting functions in domains: 333.933 ( 10.406 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 45.157 Wall time [min]: 22.580 Assembly step of exchange... CPU time [min]: 45.177 Wall time [min]: 22.589 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 45.386 Wall time [min]: 22.694 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333934 -0.0000001 0.0000842 ============================================================================ 0/ 1 states have converged. CPU time [min]: 45.386 Wall time [min]: 22.694 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 4.5 Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 46.275 Wall time [min]: 23.138 Assembly step of exchange... CPU time [min]: 46.294 Wall time [min]: 23.148 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 46.503 Wall time [min]: 23.252 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333961 -0.0000000 0.0000588 ============================================================================ 0/ 1 states have converged. CPU time [min]: 46.503 Wall time [min]: 23.253 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 47.393 Wall time [min]: 23.697 Assembly step of exchange... CPU time [min]: 47.412 Wall time [min]: 23.707 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 47.621 Wall time [min]: 23.812 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333989 -0.0000000 0.0000510 ============================================================================ 0/ 1 states have converged. CPU time [min]: 47.622 Wall time [min]: 23.812 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 48.512 Wall time [min]: 24.257 Assembly step of exchange... CPU time [min]: 48.531 Wall time [min]: 24.267 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 48.740 Wall time [min]: 24.371 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333999 -0.0000000 0.0000313 ============================================================================ 0/ 1 states have converged. CPU time [min]: 48.741 Wall time [min]: 24.371 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 49.630 Wall time [min]: 24.816 Assembly step of exchange... CPU time [min]: 49.649 Wall time [min]: 24.826 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 49.858 Wall time [min]: 24.930 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333997 0.0000000 0.0000151 ============================================================================ 0/ 1 states have converged. CPU time [min]: 49.859 Wall time [min]: 24.931 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 50.749 Wall time [min]: 25.376 Assembly step of exchange... CPU time [min]: 50.769 Wall time [min]: 25.385 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 50.978 Wall time [min]: 25.490 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333995 0.0000000 0.0000082 ============================================================================ 0/ 1 states have converged. CPU time [min]: 50.978 Wall time [min]: 25.490 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 51.870 Wall time [min]: 25.936 Assembly step of exchange... CPU time [min]: 51.889 Wall time [min]: 25.946 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 52.098 Wall time [min]: 26.050 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333995 -0.0000000 0.0000046 ============================================================================ 0/ 1 states have converged. CPU time [min]: 52.099 Wall time [min]: 26.050 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 52.990 Wall time [min]: 26.496 Assembly step of exchange... CPU time [min]: 53.009 Wall time [min]: 26.506 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 53.218 Wall time [min]: 26.610 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333995 0.0000000 0.0000020 ============================================================================ 0/ 1 states have converged. CPU time [min]: 53.219 Wall time [min]: 26.611 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 331.371 ( 10.326 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 54.112 Wall time [min]: 27.057 Assembly step of exchange... CPU time [min]: 54.131 Wall time [min]: 27.067 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 54.340 Wall time [min]: 27.171 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.750333994 0.0000000 0.0000007 ============================================================================ 1/ 1 states have converged. CPU time [min]: 54.341 Wall time [min]: 27.172 The iteration has converged in 15 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.750333994 0.13056026 3.5527 28654.67 348.98 ========================================================================================= CPU time [min]: 54.341 Wall time [min]: 27.172 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 524.337 ( 16.340 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 55.588 Wall time [min]: 27.795 Assembly step of exchange... CPU time [min]: 55.624 Wall time [min]: 27.813 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 55.829 Wall time [min]: 27.916 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.728985482 -0.0034281 0.0041165 ============================================================================ 0/ 1 states have converged. CPU time [min]: 55.830 Wall time [min]: 27.916 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 524.337 ( 16.340 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 57.083 Wall time [min]: 28.542 Assembly step of exchange... CPU time [min]: 57.118 Wall time [min]: 28.560 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 57.326 Wall time [min]: 28.664 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729004173 -0.0000187 0.0011285 ============================================================================ 0/ 1 states have converged. CPU time [min]: 57.326 Wall time [min]: 28.664 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 528.438 ( 16.467 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 58.575 Wall time [min]: 29.289 Assembly step of exchange... CPU time [min]: 58.611 Wall time [min]: 29.307 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 58.819 Wall time [min]: 29.411 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729007002 -0.0000028 0.0006041 ============================================================================ 0/ 1 states have converged. CPU time [min]: 58.820 Wall time [min]: 29.411 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 528.674 ( 16.475 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 60.070 Wall time [min]: 30.036 Assembly step of exchange... CPU time [min]: 60.105 Wall time [min]: 30.054 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 60.313 Wall time [min]: 30.158 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729007446 -0.0000004 0.0004417 ============================================================================ 0/ 1 states have converged. CPU time [min]: 60.314 Wall time [min]: 30.158 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 529.528 ( 16.501 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 61.563 Wall time [min]: 30.783 Assembly step of exchange... CPU time [min]: 61.599 Wall time [min]: 30.800 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 61.807 Wall time [min]: 30.905 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729007643 -0.0000002 0.0003096 ============================================================================ 0/ 1 states have converged. CPU time [min]: 61.807 Wall time [min]: 30.905 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 530.382 ( 16.528 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 63.060 Wall time [min]: 31.531 Assembly step of exchange... CPU time [min]: 63.095 Wall time [min]: 31.549 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 63.304 Wall time [min]: 31.653 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729007839 -0.0000002 0.0002958 ============================================================================ 0/ 1 states have converged. CPU time [min]: 63.304 Wall time [min]: 31.653 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 531.753 ( 16.571 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 64.563 Wall time [min]: 32.283 Assembly step of exchange... CPU time [min]: 64.599 Wall time [min]: 32.301 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 64.808 Wall time [min]: 32.405 Overlap of the initial and the current vector 0.99994 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729007972 -0.0000001 0.0002452 ============================================================================ 0/ 1 states have converged. CPU time [min]: 64.808 Wall time [min]: 32.405 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 530.382 ( 16.528 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 66.060 Wall time [min]: 33.031 Assembly step of exchange... CPU time [min]: 66.095 Wall time [min]: 33.049 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 66.304 Wall time [min]: 33.153 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729008127 -0.0000002 0.0002074 ============================================================================ 0/ 1 states have converged. CPU time [min]: 66.304 Wall time [min]: 33.153 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 531.236 ( 16.555 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 67.560 Wall time [min]: 33.781 Assembly step of exchange... CPU time [min]: 67.595 Wall time [min]: 33.799 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 67.804 Wall time [min]: 33.903 Overlap of the initial and the current vector 0.99992 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729008251 -0.0000001 0.0002643 ============================================================================ 0/ 1 states have converged. CPU time [min]: 67.805 Wall time [min]: 33.903 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 534.483 ( 16.656 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 69.067 Wall time [min]: 34.535 Assembly step of exchange... CPU time [min]: 69.103 Wall time [min]: 34.553 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 69.312 Wall time [min]: 34.657 Overlap of the initial and the current vector 0.99989 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729008501 -0.0000003 0.0004485 ============================================================================ 0/ 1 states have converged. CPU time [min]: 69.312 Wall time [min]: 34.657 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 532.607 ( 16.597 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 70.562 Wall time [min]: 35.282 Assembly step of exchange... CPU time [min]: 70.597 Wall time [min]: 35.300 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 70.806 Wall time [min]: 35.404 Overlap of the initial and the current vector 0.99968 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729009460 -0.0000010 0.0007569 ============================================================================ 0/ 1 states have converged. CPU time [min]: 70.807 Wall time [min]: 35.404 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 532.090 ( 16.581 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 72.071 Wall time [min]: 36.037 Assembly step of exchange... CPU time [min]: 72.107 Wall time [min]: 36.054 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 72.315 Wall time [min]: 36.159 Overlap of the initial and the current vector 0.99860 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729010661 -0.0000012 0.0008728 ============================================================================ 0/ 1 states have converged. CPU time [min]: 72.316 Wall time [min]: 36.159 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 535.404 ( 16.684 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 73.599 Wall time [min]: 36.800 Assembly step of exchange... CPU time [min]: 73.634 Wall time [min]: 36.818 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 73.843 Wall time [min]: 36.923 Overlap of the initial and the current vector 0.99708 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729011580 -0.0000009 0.0006881 ============================================================================ 0/ 1 states have converged. CPU time [min]: 73.844 Wall time [min]: 36.923 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.3 Average number of local fitting functions in domains: 529.427 ( 16.498 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 75.101 Wall time [min]: 37.552 Assembly step of exchange... CPU time [min]: 75.136 Wall time [min]: 37.569 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 75.345 Wall time [min]: 37.674 Overlap of the initial and the current vector 0.99585 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729011686 -0.0000001 0.0005920 ============================================================================ 0/ 1 states have converged. CPU time [min]: 75.346 Wall time [min]: 37.674 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 520.202 ( 16.211 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 76.590 Wall time [min]: 38.296 Assembly step of exchange... CPU time [min]: 76.624 Wall time [min]: 38.313 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 76.833 Wall time [min]: 38.418 Overlap of the initial and the current vector 0.99486 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729011433 0.0000003 0.0004355 ============================================================================ 0/ 1 states have converged. CPU time [min]: 76.834 Wall time [min]: 38.418 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.0 Average number of local fitting functions in domains: 510.809 ( 15.918 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 78.064 Wall time [min]: 39.033 Assembly step of exchange... CPU time [min]: 78.098 Wall time [min]: 39.050 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 78.306 Wall time [min]: 39.154 Overlap of the initial and the current vector 0.99442 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729011435 -0.0000000 0.0002324 ============================================================================ 0/ 1 states have converged. CPU time [min]: 78.307 Wall time [min]: 39.155 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 512.517 ( 15.971 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 79.531 Wall time [min]: 39.766 Assembly step of exchange... CPU time [min]: 79.565 Wall time [min]: 39.784 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 79.769 Wall time [min]: 39.886 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729032678 -0.0000212 0.0002680 ============================================================================ 0/ 1 states have converged. CPU time [min]: 79.770 Wall time [min]: 39.886 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 512.517 ( 15.971 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 80.997 Wall time [min]: 40.500 Assembly step of exchange... CPU time [min]: 81.032 Wall time [min]: 40.517 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 81.240 Wall time [min]: 40.621 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033007 -0.0000003 0.0001792 ============================================================================ 0/ 1 states have converged. CPU time [min]: 81.241 Wall time [min]: 40.621 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.079 ( 16.051 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 82.474 Wall time [min]: 41.238 Assembly step of exchange... CPU time [min]: 82.508 Wall time [min]: 41.255 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 82.717 Wall time [min]: 41.360 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033173 -0.0000002 0.0001371 ============================================================================ 0/ 1 states have converged. CPU time [min]: 82.717 Wall time [min]: 41.360 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 83.947 Wall time [min]: 41.975 Assembly step of exchange... CPU time [min]: 83.982 Wall time [min]: 41.992 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 84.191 Wall time [min]: 42.096 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033116 0.0000001 0.0001027 ============================================================================ 0/ 1 states have converged. CPU time [min]: 84.191 Wall time [min]: 42.097 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 517.640 ( 16.131 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 85.426 Wall time [min]: 42.714 Assembly step of exchange... CPU time [min]: 85.461 Wall time [min]: 42.732 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 85.670 Wall time [min]: 42.836 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033084 0.0000000 0.0000606 ============================================================================ 0/ 1 states have converged. CPU time [min]: 85.671 Wall time [min]: 42.836 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 86.902 Wall time [min]: 43.452 Assembly step of exchange... CPU time [min]: 86.936 Wall time [min]: 43.469 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 87.145 Wall time [min]: 43.574 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033100 -0.0000000 0.0000414 ============================================================================ 0/ 1 states have converged. CPU time [min]: 87.145 Wall time [min]: 43.574 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 88.378 Wall time [min]: 44.190 Assembly step of exchange... CPU time [min]: 88.413 Wall time [min]: 44.207 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 88.621 Wall time [min]: 44.312 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033110 -0.0000000 0.0000285 ============================================================================ 0/ 1 states have converged. CPU time [min]: 88.622 Wall time [min]: 44.312 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 89.853 Wall time [min]: 44.927 Assembly step of exchange... CPU time [min]: 89.887 Wall time [min]: 44.945 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 90.096 Wall time [min]: 45.049 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033113 -0.0000000 0.0000193 ============================================================================ 0/ 1 states have converged. CPU time [min]: 90.097 Wall time [min]: 45.049 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 91.333 Wall time [min]: 45.667 Assembly step of exchange... CPU time [min]: 91.367 Wall time [min]: 45.685 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 91.577 Wall time [min]: 45.789 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033113 -0.0000000 0.0000112 ============================================================================ 0/ 1 states have converged. CPU time [min]: 91.577 Wall time [min]: 45.790 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 92.809 Wall time [min]: 46.406 Assembly step of exchange... CPU time [min]: 92.844 Wall time [min]: 46.423 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 93.053 Wall time [min]: 46.528 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033115 -0.0000000 0.0000093 ============================================================================ 0/ 1 states have converged. CPU time [min]: 93.054 Wall time [min]: 46.528 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 94.288 Wall time [min]: 47.145 Assembly step of exchange... CPU time [min]: 94.323 Wall time [min]: 47.163 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 94.532 Wall time [min]: 47.267 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033115 -0.0000000 0.0000068 ============================================================================ 0/ 1 states have converged. CPU time [min]: 94.533 Wall time [min]: 47.268 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 95.769 Wall time [min]: 47.886 Assembly step of exchange... CPU time [min]: 95.804 Wall time [min]: 47.903 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 96.013 Wall time [min]: 48.008 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033113 0.0000000 0.0000050 ============================================================================ 0/ 1 states have converged. CPU time [min]: 96.014 Wall time [min]: 48.008 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 97.244 Wall time [min]: 48.623 Assembly step of exchange... CPU time [min]: 97.278 Wall time [min]: 48.640 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 97.487 Wall time [min]: 48.745 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 29 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033115 -0.0000000 0.0000058 ============================================================================ 0/ 1 states have converged. CPU time [min]: 97.488 Wall time [min]: 48.745 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 98.725 Wall time [min]: 49.364 Assembly step of exchange... CPU time [min]: 98.760 Wall time [min]: 49.381 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 98.969 Wall time [min]: 49.485 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 30 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033119 -0.0000000 0.0000069 ============================================================================ 0/ 1 states have converged. CPU time [min]: 98.969 Wall time [min]: 49.486 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 100.205 Wall time [min]: 50.103 Assembly step of exchange... CPU time [min]: 100.239 Wall time [min]: 50.121 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 100.448 Wall time [min]: 50.225 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 31 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033118 0.0000000 0.0000105 ============================================================================ 0/ 1 states have converged. CPU time [min]: 100.449 Wall time [min]: 50.226 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 101.680 Wall time [min]: 50.841 Assembly step of exchange... CPU time [min]: 101.715 Wall time [min]: 50.859 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 101.924 Wall time [min]: 50.963 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 32 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033117 0.0000000 0.0000178 ============================================================================ 0/ 1 states have converged. CPU time [min]: 101.925 Wall time [min]: 50.964 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 103.163 Wall time [min]: 51.582 Assembly step of exchange... CPU time [min]: 103.197 Wall time [min]: 51.600 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 103.406 Wall time [min]: 51.704 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 33 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033112 0.0000000 0.0000176 ============================================================================ 0/ 1 states have converged. CPU time [min]: 103.407 Wall time [min]: 51.705 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 104.645 Wall time [min]: 52.324 Assembly step of exchange... CPU time [min]: 104.680 Wall time [min]: 52.341 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 104.889 Wall time [min]: 52.446 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 34 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033119 -0.0000000 0.0000172 ============================================================================ 0/ 1 states have converged. CPU time [min]: 104.890 Wall time [min]: 52.446 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 106.127 Wall time [min]: 53.065 Assembly step of exchange... CPU time [min]: 106.162 Wall time [min]: 53.082 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 106.371 Wall time [min]: 53.187 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 35 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033118 0.0000000 0.0000116 ============================================================================ 0/ 1 states have converged. CPU time [min]: 106.372 Wall time [min]: 53.187 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 515.933 ( 16.078 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 107.609 Wall time [min]: 53.805 Assembly step of exchange... CPU time [min]: 107.643 Wall time [min]: 53.823 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 107.852 Wall time [min]: 53.927 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 36 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033117 0.0000000 0.0000094 ============================================================================ 0/ 1 states have converged. CPU time [min]: 107.853 Wall time [min]: 53.928 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 52 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 109.094 Wall time [min]: 54.548 Assembly step of exchange... CPU time [min]: 109.129 Wall time [min]: 54.565 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 109.338 Wall time [min]: 54.670 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 37 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033119 -0.0000000 0.0000052 ============================================================================ 0/ 1 states have converged. CPU time [min]: 109.338 Wall time [min]: 54.670 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 110.575 Wall time [min]: 55.289 Assembly step of exchange... CPU time [min]: 110.610 Wall time [min]: 55.306 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 110.819 Wall time [min]: 55.411 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 38 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033120 -0.0000000 0.0000031 ============================================================================ 0/ 1 states have converged. CPU time [min]: 110.820 Wall time [min]: 55.411 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 112.059 Wall time [min]: 56.030 Assembly step of exchange... CPU time [min]: 112.093 Wall time [min]: 56.048 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 112.302 Wall time [min]: 56.152 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 39 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033118 0.0000000 0.0000020 ============================================================================ 0/ 1 states have converged. CPU time [min]: 112.303 Wall time [min]: 56.153 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 113.544 Wall time [min]: 56.773 Assembly step of exchange... CPU time [min]: 113.579 Wall time [min]: 56.791 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 113.788 Wall time [min]: 56.895 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 40 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033119 -0.0000000 0.0000010 ============================================================================ 0/ 1 states have converged. CPU time [min]: 113.789 Wall time [min]: 56.896 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 516.787 ( 16.104 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 115.030 Wall time [min]: 57.516 Assembly step of exchange... CPU time [min]: 115.064 Wall time [min]: 57.533 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 115.273 Wall time [min]: 57.638 Total Energy Norm of Iteration 41 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729033119 -0.0000000 0.0000005 ============================================================================ 1/ 1 states have converged. CPU time [min]: 115.274 Wall time [min]: 57.638 The iteration has converged in 41 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.729033119 0.15186114 4.1324 33329.67 300.03 ========================================================================================= CPU time [min]: 115.274 Wall time [min]: 57.638 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 525.281 ( 16.369 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 116.502 Wall time [min]: 58.252 Assembly step of exchange... CPU time [min]: 116.537 Wall time [min]: 58.270 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 116.742 Wall time [min]: 58.372 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.723482065 0.0020656 0.0524581 ============================================================================ 0/ 1 states have converged. CPU time [min]: 116.742 Wall time [min]: 58.372 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 525.281 ( 16.369 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 117.969 Wall time [min]: 58.986 Assembly step of exchange... CPU time [min]: 118.004 Wall time [min]: 59.003 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 118.210 Wall time [min]: 59.106 Overlap of the initial and the current vector 0.99434 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.728887361 -0.0054053 0.0096702 ============================================================================ 0/ 1 states have converged. CPU time [min]: 118.210 Wall time [min]: 59.106 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 533.888 ( 16.637 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 119.456 Wall time [min]: 59.729 Assembly step of exchange... CPU time [min]: 119.492 Wall time [min]: 59.747 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 119.699 Wall time [min]: 59.851 Overlap of the initial and the current vector 0.99429 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729014869 -0.0001275 0.0020166 ============================================================================ 0/ 1 states have converged. CPU time [min]: 119.699 Wall time [min]: 59.851 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 528.596 ( 16.472 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 120.943 Wall time [min]: 60.473 Assembly step of exchange... CPU time [min]: 120.978 Wall time [min]: 60.490 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 121.186 Wall time [min]: 60.594 Overlap of the initial and the current vector 0.99433 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729021513 -0.0000066 0.0010741 ============================================================================ 0/ 1 states have converged. CPU time [min]: 121.186 Wall time [min]: 60.594 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.1 Average number of local fitting functions in domains: 525.180 ( 16.366 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 122.424 Wall time [min]: 61.213 Assembly step of exchange... CPU time [min]: 122.458 Wall time [min]: 61.230 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 122.667 Wall time [min]: 61.335 Overlap of the initial and the current vector 0.99437 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729024629 -0.0000031 0.0008932 ============================================================================ 0/ 1 states have converged. CPU time [min]: 122.667 Wall time [min]: 61.335 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 123.918 Wall time [min]: 61.960 Assembly step of exchange... CPU time [min]: 123.952 Wall time [min]: 61.977 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 124.160 Wall time [min]: 62.081 Overlap of the initial and the current vector 0.99440 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729026805 -0.0000022 0.0007617 ============================================================================ 0/ 1 states have converged. CPU time [min]: 124.161 Wall time [min]: 62.082 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 125.406 Wall time [min]: 62.704 Assembly step of exchange... CPU time [min]: 125.441 Wall time [min]: 62.721 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 125.649 Wall time [min]: 62.826 Overlap of the initial and the current vector 0.99441 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729027699 -0.0000009 0.0004001 ============================================================================ 0/ 1 states have converged. CPU time [min]: 125.649 Wall time [min]: 62.826 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 527.742 ( 16.446 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 126.895 Wall time [min]: 63.449 Assembly step of exchange... CPU time [min]: 126.929 Wall time [min]: 63.466 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 127.138 Wall time [min]: 63.570 Overlap of the initial and the current vector 0.99441 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729028030 -0.0000003 0.0002588 ============================================================================ 0/ 1 states have converged. CPU time [min]: 127.138 Wall time [min]: 63.570 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 128.392 Wall time [min]: 64.197 Assembly step of exchange... CPU time [min]: 128.426 Wall time [min]: 64.214 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 128.630 Wall time [min]: 64.316 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031699 -0.0000037 0.0002805 ============================================================================ 0/ 1 states have converged. CPU time [min]: 128.631 Wall time [min]: 64.317 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 129.888 Wall time [min]: 64.945 Assembly step of exchange... CPU time [min]: 129.923 Wall time [min]: 64.963 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 130.131 Wall time [min]: 65.067 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031832 -0.0000001 0.0001570 ============================================================================ 0/ 1 states have converged. CPU time [min]: 130.132 Wall time [min]: 65.067 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 131.385 Wall time [min]: 65.694 Assembly step of exchange... CPU time [min]: 131.419 Wall time [min]: 65.711 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 131.628 Wall time [min]: 65.815 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031929 -0.0000001 0.0001394 ============================================================================ 0/ 1 states have converged. CPU time [min]: 131.628 Wall time [min]: 65.815 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 132.890 Wall time [min]: 66.446 Assembly step of exchange... CPU time [min]: 132.925 Wall time [min]: 66.464 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 133.134 Wall time [min]: 66.568 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031962 -0.0000000 0.0000721 ============================================================================ 0/ 1 states have converged. CPU time [min]: 133.134 Wall time [min]: 66.568 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 134.391 Wall time [min]: 67.197 Assembly step of exchange... CPU time [min]: 134.426 Wall time [min]: 67.214 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 134.635 Wall time [min]: 67.319 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031964 -0.0000000 0.0000472 ============================================================================ 0/ 1 states have converged. CPU time [min]: 134.635 Wall time [min]: 67.319 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 135.894 Wall time [min]: 67.948 Assembly step of exchange... CPU time [min]: 135.929 Wall time [min]: 67.966 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 136.138 Wall time [min]: 68.070 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031967 -0.0000000 0.0000398 ============================================================================ 0/ 1 states have converged. CPU time [min]: 136.138 Wall time [min]: 68.070 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 137.402 Wall time [min]: 68.702 Assembly step of exchange... CPU time [min]: 137.436 Wall time [min]: 68.719 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 137.645 Wall time [min]: 68.824 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031970 -0.0000000 0.0000266 ============================================================================ 0/ 1 states have converged. CPU time [min]: 137.646 Wall time [min]: 68.824 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 138.901 Wall time [min]: 69.452 Assembly step of exchange... CPU time [min]: 138.936 Wall time [min]: 69.469 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 139.144 Wall time [min]: 69.573 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031972 -0.0000000 0.0000171 ============================================================================ 0/ 1 states have converged. CPU time [min]: 139.145 Wall time [min]: 69.574 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 140.404 Wall time [min]: 70.203 Assembly step of exchange... CPU time [min]: 140.439 Wall time [min]: 70.221 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 140.648 Wall time [min]: 70.325 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031974 -0.0000000 0.0000096 ============================================================================ 0/ 1 states have converged. CPU time [min]: 140.649 Wall time [min]: 70.326 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 529.449 ( 16.499 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 141.909 Wall time [min]: 70.956 Assembly step of exchange... CPU time [min]: 141.944 Wall time [min]: 70.973 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 142.153 Wall time [min]: 71.078 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031975 -0.0000000 0.0000057 ============================================================================ 0/ 1 states have converged. CPU time [min]: 142.153 Wall time [min]: 71.078 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 7.2 Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 143.416 Wall time [min]: 71.709 Assembly step of exchange... CPU time [min]: 143.451 Wall time [min]: 71.727 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 143.660 Wall time [min]: 71.831 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031975 0.0000000 0.0000020 ============================================================================ 0/ 1 states have converged. CPU time [min]: 143.660 Wall time [min]: 71.831 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 530.303 ( 16.526 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 144.927 Wall time [min]: 72.465 Assembly step of exchange... CPU time [min]: 144.961 Wall time [min]: 72.482 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 145.170 Wall time [min]: 72.586 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.729031974 0.0000000 0.0000009 ============================================================================ 1/ 1 states have converged. CPU time [min]: 145.171 Wall time [min]: 72.587 The iteration has converged in 20 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.729031974 0.15186228 4.1324 33329.92 300.03 ========================================================================================= CPU time [min]: 145.171 Wall time [min]: 72.587 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1211.506 ( 37.753 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 147.754 Wall time [min]: 73.879 Assembly step of exchange... CPU time [min]: 147.878 Wall time [min]: 73.941 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 148.086 Wall time [min]: 74.045 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712269634 -0.0075087 0.0153839 ============================================================================ 0/ 1 states have converged. CPU time [min]: 148.086 Wall time [min]: 74.045 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1211.506 ( 37.753 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 150.663 Wall time [min]: 75.333 Assembly step of exchange... CPU time [min]: 150.787 Wall time [min]: 75.395 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 150.995 Wall time [min]: 75.499 Overlap of the initial and the current vector 0.99929 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712700171 -0.0004305 0.0091193 ============================================================================ 0/ 1 states have converged. CPU time [min]: 150.996 Wall time [min]: 75.500 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 16.7 Average number of local fitting functions in domains: 1219.876 ( 38.014 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 153.584 Wall time [min]: 76.794 Assembly step of exchange... CPU time [min]: 153.707 Wall time [min]: 76.855 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 153.915 Wall time [min]: 76.959 Overlap of the initial and the current vector 0.99775 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712888684 -0.0001885 0.0064404 ============================================================================ 0/ 1 states have converged. CPU time [min]: 153.916 Wall time [min]: 76.960 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1280.472 ( 39.903 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 156.629 Wall time [min]: 78.316 Assembly step of exchange... CPU time [min]: 156.761 Wall time [min]: 78.382 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 156.970 Wall time [min]: 78.487 Overlap of the initial and the current vector 0.99627 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712955417 -0.0000667 0.0035258 ============================================================================ 0/ 1 states have converged. CPU time [min]: 156.971 Wall time [min]: 78.487 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1283.371 ( 39.993 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 159.681 Wall time [min]: 79.843 Assembly step of exchange... CPU time [min]: 159.814 Wall time [min]: 79.909 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 160.022 Wall time [min]: 80.013 Overlap of the initial and the current vector 0.99545 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712979092 -0.0000237 0.0024381 ============================================================================ 0/ 1 states have converged. CPU time [min]: 160.023 Wall time [min]: 80.013 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1282.348 ( 39.961 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 162.739 Wall time [min]: 81.372 Assembly step of exchange... CPU time [min]: 162.872 Wall time [min]: 81.438 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 163.081 Wall time [min]: 81.542 Overlap of the initial and the current vector 0.99477 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712994098 -0.0000150 0.0021578 ============================================================================ 0/ 1 states have converged. CPU time [min]: 163.081 Wall time [min]: 81.543 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1283.034 ( 39.982 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 165.813 Wall time [min]: 82.908 Assembly step of exchange... CPU time [min]: 165.945 Wall time [min]: 82.975 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 166.154 Wall time [min]: 83.079 Overlap of the initial and the current vector 0.99420 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713005277 -0.0000112 0.0019596 ============================================================================ 0/ 1 states have converged. CPU time [min]: 166.155 Wall time [min]: 83.079 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.9 Average number of local fitting functions in domains: 1292.764 ( 40.286 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 168.873 Wall time [min]: 84.439 Assembly step of exchange... CPU time [min]: 169.007 Wall time [min]: 84.505 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 169.216 Wall time [min]: 84.610 Overlap of the initial and the current vector 0.99357 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713014297 -0.0000090 0.0015174 ============================================================================ 0/ 1 states have converged. CPU time [min]: 169.217 Wall time [min]: 84.610 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1291.910 ( 40.259 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 171.939 Wall time [min]: 85.972 Assembly step of exchange... CPU time [min]: 172.073 Wall time [min]: 86.038 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 172.282 Wall time [min]: 86.143 Overlap of the initial and the current vector 0.99325 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713018095 -0.0000038 0.0008354 ============================================================================ 0/ 1 states have converged. CPU time [min]: 172.283 Wall time [min]: 86.143 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1291.742 ( 40.254 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 174.993 Wall time [min]: 87.499 Assembly step of exchange... CPU time [min]: 175.127 Wall time [min]: 87.565 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 175.336 Wall time [min]: 87.670 Overlap of the initial and the current vector 0.99314 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713019671 -0.0000016 0.0006184 ============================================================================ 0/ 1 states have converged. CPU time [min]: 175.336 Wall time [min]: 87.670 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1291.742 ( 40.254 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 178.048 Wall time [min]: 89.026 Assembly step of exchange... CPU time [min]: 178.181 Wall time [min]: 89.093 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 178.390 Wall time [min]: 89.197 Overlap of the initial and the current vector 0.99308 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713020551 -0.0000009 0.0004865 ============================================================================ 0/ 1 states have converged. CPU time [min]: 178.391 Wall time [min]: 89.197 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.034 ( 40.200 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 181.108 Wall time [min]: 90.556 Assembly step of exchange... CPU time [min]: 181.241 Wall time [min]: 90.623 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 181.451 Wall time [min]: 90.727 Overlap of the initial and the current vector 0.99305 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713021100 -0.0000005 0.0003744 ============================================================================ 0/ 1 states have converged. CPU time [min]: 181.451 Wall time [min]: 90.727 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 184.163 Wall time [min]: 92.084 Assembly step of exchange... CPU time [min]: 184.297 Wall time [min]: 92.150 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 184.506 Wall time [min]: 92.255 Overlap of the initial and the current vector 0.99304 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713021359 -0.0000003 0.0002063 ============================================================================ 0/ 1 states have converged. CPU time [min]: 184.506 Wall time [min]: 92.255 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1291.910 ( 40.259 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 187.209 Wall time [min]: 93.606 Assembly step of exchange... CPU time [min]: 187.342 Wall time [min]: 93.673 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 187.550 Wall time [min]: 93.777 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027895 -0.0000065 0.0002617 ============================================================================ 0/ 1 states have converged. CPU time [min]: 187.550 Wall time [min]: 93.777 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1291.910 ( 40.259 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 190.264 Wall time [min]: 95.134 Assembly step of exchange... CPU time [min]: 190.397 Wall time [min]: 95.201 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 190.606 Wall time [min]: 95.305 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027965 -0.0000001 0.0001319 ============================================================================ 0/ 1 states have converged. CPU time [min]: 190.607 Wall time [min]: 95.305 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 193.313 Wall time [min]: 96.658 Assembly step of exchange... CPU time [min]: 193.446 Wall time [min]: 96.725 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 193.655 Wall time [min]: 96.829 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028005 -0.0000000 0.0001509 ============================================================================ 0/ 1 states have converged. CPU time [min]: 193.655 Wall time [min]: 96.830 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1288.494 ( 40.153 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 196.358 Wall time [min]: 98.181 Assembly step of exchange... CPU time [min]: 196.491 Wall time [min]: 98.247 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 196.700 Wall time [min]: 98.352 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028040 -0.0000000 0.0001373 ============================================================================ 0/ 1 states have converged. CPU time [min]: 196.701 Wall time [min]: 98.352 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 199.417 Wall time [min]: 99.711 Assembly step of exchange... CPU time [min]: 199.551 Wall time [min]: 99.777 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 199.760 Wall time [min]: 99.882 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028061 -0.0000000 0.0001028 ============================================================================ 0/ 1 states have converged. CPU time [min]: 199.760 Wall time [min]: 99.882 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 202.467 Wall time [min]: 101.235 Assembly step of exchange... CPU time [min]: 202.600 Wall time [min]: 101.302 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 202.809 Wall time [min]: 101.407 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028089 -0.0000000 0.0000877 ============================================================================ 0/ 1 states have converged. CPU time [min]: 202.810 Wall time [min]: 101.407 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 205.525 Wall time [min]: 102.765 Assembly step of exchange... CPU time [min]: 205.659 Wall time [min]: 102.831 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 205.868 Wall time [min]: 102.936 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028106 -0.0000000 0.0000732 ============================================================================ 0/ 1 states have converged. CPU time [min]: 205.868 Wall time [min]: 102.936 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 208.578 Wall time [min]: 104.291 Assembly step of exchange... CPU time [min]: 208.711 Wall time [min]: 104.357 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 208.920 Wall time [min]: 104.462 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028121 -0.0000000 0.0000595 ============================================================================ 0/ 1 states have converged. CPU time [min]: 208.920 Wall time [min]: 104.462 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 211.636 Wall time [min]: 105.820 Assembly step of exchange... CPU time [min]: 211.769 Wall time [min]: 105.887 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 211.979 Wall time [min]: 105.991 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028132 -0.0000000 0.0000358 ============================================================================ 0/ 1 states have converged. CPU time [min]: 211.979 Wall time [min]: 105.991 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.202 ( 40.206 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 214.695 Wall time [min]: 107.349 Assembly step of exchange... CPU time [min]: 214.828 Wall time [min]: 107.416 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 215.037 Wall time [min]: 107.521 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028139 -0.0000000 0.0000282 ============================================================================ 0/ 1 states have converged. CPU time [min]: 215.038 Wall time [min]: 107.521 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.034 ( 40.200 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 217.743 Wall time [min]: 108.873 Assembly step of exchange... CPU time [min]: 217.876 Wall time [min]: 108.940 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 218.085 Wall time [min]: 109.045 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028141 -0.0000000 0.0000282 ============================================================================ 0/ 1 states have converged. CPU time [min]: 218.086 Wall time [min]: 109.045 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.034 ( 40.200 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 220.800 Wall time [min]: 110.402 Assembly step of exchange... CPU time [min]: 220.933 Wall time [min]: 110.468 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 221.142 Wall time [min]: 110.573 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028143 -0.0000000 0.0000349 ============================================================================ 0/ 1 states have converged. CPU time [min]: 221.143 Wall time [min]: 110.573 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.034 ( 40.200 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 223.850 Wall time [min]: 111.927 Assembly step of exchange... CPU time [min]: 223.983 Wall time [min]: 111.994 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 224.192 Wall time [min]: 112.098 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028147 -0.0000000 0.0000373 ============================================================================ 0/ 1 states have converged. CPU time [min]: 224.193 Wall time [min]: 112.098 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1289.865 ( 40.195 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 226.909 Wall time [min]: 113.456 Assembly step of exchange... CPU time [min]: 227.042 Wall time [min]: 113.523 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 227.251 Wall time [min]: 113.627 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028148 -0.0000000 0.0000337 ============================================================================ 0/ 1 states have converged. CPU time [min]: 227.252 Wall time [min]: 113.628 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1290.551 ( 40.217 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 230.011 Wall time [min]: 115.007 Assembly step of exchange... CPU time [min]: 230.144 Wall time [min]: 115.074 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 230.353 Wall time [min]: 115.179 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028149 -0.0000000 0.0000386 ============================================================================ 0/ 1 states have converged. CPU time [min]: 230.354 Wall time [min]: 115.179 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.551 ( 40.217 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 233.112 Wall time [min]: 116.558 Assembly step of exchange... CPU time [min]: 233.245 Wall time [min]: 116.624 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 233.454 Wall time [min]: 116.729 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 29 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028150 -0.0000000 0.0000356 ============================================================================ 0/ 1 states have converged. CPU time [min]: 233.455 Wall time [min]: 116.729 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.551 ( 40.217 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 236.207 Wall time [min]: 118.106 Assembly step of exchange... CPU time [min]: 236.340 Wall time [min]: 118.172 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 236.550 Wall time [min]: 118.277 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 30 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028153 -0.0000000 0.0000573 ============================================================================ 0/ 1 states have converged. CPU time [min]: 236.550 Wall time [min]: 118.277 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.551 ( 40.217 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 239.313 Wall time [min]: 119.658 Assembly step of exchange... CPU time [min]: 239.446 Wall time [min]: 119.725 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 239.655 Wall time [min]: 119.830 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 31 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028169 -0.0000000 0.0001031 ============================================================================ 0/ 1 states have converged. CPU time [min]: 239.656 Wall time [min]: 119.830 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1290.551 ( 40.217 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 242.416 Wall time [min]: 121.210 Assembly step of exchange... CPU time [min]: 242.549 Wall time [min]: 121.277 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 242.759 Wall time [min]: 121.381 Overlap of the initial and the current vector 0.99986 Total Energy Norm of Iteration 32 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028213 -0.0000000 0.0001221 ============================================================================ 0/ 1 states have converged. CPU time [min]: 242.759 Wall time [min]: 121.382 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.8 Average number of local fitting functions in domains: 1288.843 ( 40.163 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 245.474 Wall time [min]: 122.739 Assembly step of exchange... CPU time [min]: 245.607 Wall time [min]: 122.805 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 245.816 Wall time [min]: 122.910 Overlap of the initial and the current vector 0.99964 Total Energy Norm of Iteration 33 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028261 -0.0000000 0.0001543 ============================================================================ 0/ 1 states have converged. CPU time [min]: 245.817 Wall time [min]: 122.910 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1284.404 ( 40.025 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 248.551 Wall time [min]: 124.277 Assembly step of exchange... CPU time [min]: 248.683 Wall time [min]: 124.343 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 248.892 Wall time [min]: 124.448 Overlap of the initial and the current vector 0.99879 Total Energy Norm of Iteration 34 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028384 -0.0000001 0.0002439 ============================================================================ 0/ 1 states have converged. CPU time [min]: 248.893 Wall time [min]: 124.448 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 17.7 Average number of local fitting functions in domains: 1283.787 ( 40.006 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 251.627 Wall time [min]: 125.816 Assembly step of exchange... CPU time [min]: 251.759 Wall time [min]: 125.881 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 251.968 Wall time [min]: 125.986 Overlap of the initial and the current vector 0.99617 Total Energy Norm of Iteration 35 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028580 -0.0000002 0.0002745 ============================================================================ 0/ 1 states have converged. CPU time [min]: 251.969 Wall time [min]: 125.987 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 50 Average number of atoms in fitting domains: 17.6 Average number of local fitting functions in domains: 1274.225 ( 39.708 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 254.662 Wall time [min]: 127.333 Assembly step of exchange... CPU time [min]: 254.792 Wall time [min]: 127.398 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 255.001 Wall time [min]: 127.503 Overlap of the initial and the current vector 0.99022 Total Energy Norm of Iteration 36 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028820 -0.0000002 0.0003151 ============================================================================ 0/ 1 states have converged. CPU time [min]: 255.002 Wall time [min]: 127.503 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1201.775 ( 37.450 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 257.519 Wall time [min]: 128.761 Assembly step of exchange... CPU time [min]: 257.636 Wall time [min]: 128.820 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 257.843 Wall time [min]: 128.924 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 37 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026249 0.0000026 0.0004191 ============================================================================ 0/ 1 states have converged. CPU time [min]: 257.844 Wall time [min]: 128.924 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1201.775 ( 37.450 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 260.366 Wall time [min]: 130.185 Assembly step of exchange... CPU time [min]: 260.483 Wall time [min]: 130.244 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 260.692 Wall time [min]: 130.348 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 38 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026364 -0.0000001 0.0001873 ============================================================================ 0/ 1 states have converged. CPU time [min]: 260.693 Wall time [min]: 130.348 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1203.483 ( 37.503 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 263.220 Wall time [min]: 131.612 Assembly step of exchange... CPU time [min]: 263.337 Wall time [min]: 131.671 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 263.546 Wall time [min]: 131.775 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 39 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026455 -0.0000001 0.0002132 ============================================================================ 0/ 1 states have converged. CPU time [min]: 263.546 Wall time [min]: 131.775 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1204.337 ( 37.530 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 266.068 Wall time [min]: 133.036 Assembly step of exchange... CPU time [min]: 266.185 Wall time [min]: 133.094 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 266.394 Wall time [min]: 133.199 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 40 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026579 -0.0000001 0.0002006 ============================================================================ 0/ 1 states have converged. CPU time [min]: 266.394 Wall time [min]: 133.199 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1204.337 ( 37.530 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 268.929 Wall time [min]: 134.466 Assembly step of exchange... CPU time [min]: 269.046 Wall time [min]: 134.525 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 269.256 Wall time [min]: 134.630 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 41 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026671 -0.0000001 0.0001663 ============================================================================ 0/ 1 states have converged. CPU time [min]: 269.256 Wall time [min]: 134.630 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 271.779 Wall time [min]: 135.892 Assembly step of exchange... CPU time [min]: 271.896 Wall time [min]: 135.950 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 272.105 Wall time [min]: 136.055 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 42 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026708 -0.0000000 0.0001221 ============================================================================ 0/ 1 states have converged. CPU time [min]: 272.106 Wall time [min]: 136.055 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 274.634 Wall time [min]: 137.319 Assembly step of exchange... CPU time [min]: 274.751 Wall time [min]: 137.377 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 274.960 Wall time [min]: 137.482 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 43 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026729 -0.0000000 0.0000651 ============================================================================ 0/ 1 states have converged. CPU time [min]: 274.960 Wall time [min]: 137.482 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 277.492 Wall time [min]: 138.748 Assembly step of exchange... CPU time [min]: 277.609 Wall time [min]: 138.806 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 277.818 Wall time [min]: 138.911 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 44 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026738 -0.0000000 0.0000449 ============================================================================ 0/ 1 states have converged. CPU time [min]: 277.818 Wall time [min]: 138.911 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 280.345 Wall time [min]: 140.175 Assembly step of exchange... CPU time [min]: 280.462 Wall time [min]: 140.233 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 280.671 Wall time [min]: 140.338 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 45 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026740 -0.0000000 0.0000443 ============================================================================ 0/ 1 states have converged. CPU time [min]: 280.672 Wall time [min]: 140.338 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 283.206 Wall time [min]: 141.605 Assembly step of exchange... CPU time [min]: 283.323 Wall time [min]: 141.664 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 283.532 Wall time [min]: 141.768 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 46 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026741 -0.0000000 0.0000434 ============================================================================ 0/ 1 states have converged. CPU time [min]: 283.533 Wall time [min]: 141.769 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 286.061 Wall time [min]: 143.033 Assembly step of exchange... CPU time [min]: 286.178 Wall time [min]: 143.091 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 286.387 Wall time [min]: 143.195 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 47 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026742 -0.0000000 0.0000480 ============================================================================ 0/ 1 states have converged. CPU time [min]: 286.387 Wall time [min]: 143.196 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 288.919 Wall time [min]: 144.462 Assembly step of exchange... CPU time [min]: 289.036 Wall time [min]: 144.520 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 289.245 Wall time [min]: 144.625 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 48 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026749 -0.0000000 0.0000629 ============================================================================ 0/ 1 states have converged. CPU time [min]: 289.246 Wall time [min]: 144.625 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 291.777 Wall time [min]: 145.891 Assembly step of exchange... CPU time [min]: 291.894 Wall time [min]: 145.949 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 292.103 Wall time [min]: 146.054 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 49 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026754 -0.0000000 0.0000567 ============================================================================ 0/ 1 states have converged. CPU time [min]: 292.104 Wall time [min]: 146.054 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1202.629 ( 37.477 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 294.632 Wall time [min]: 147.318 Assembly step of exchange... CPU time [min]: 294.749 Wall time [min]: 147.376 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 294.958 Wall time [min]: 147.481 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 50 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026764 -0.0000000 0.0000658 ============================================================================ 0/ 1 states have converged. CPU time [min]: 294.959 Wall time [min]: 147.481 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1201.775 ( 37.450 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 297.492 Wall time [min]: 148.748 Assembly step of exchange... CPU time [min]: 297.609 Wall time [min]: 148.806 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 297.818 Wall time [min]: 148.911 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 51 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026783 -0.0000000 0.0000755 ============================================================================ 0/ 1 states have converged. CPU time [min]: 297.819 Wall time [min]: 148.911 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1201.775 ( 37.450 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 300.347 Wall time [min]: 150.176 Assembly step of exchange... CPU time [min]: 300.464 Wall time [min]: 150.234 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 300.673 Wall time [min]: 150.338 Overlap of the initial and the current vector 0.99994 Total Energy Norm of Iteration 52 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026798 -0.0000000 0.0000980 ============================================================================ 0/ 1 states have converged. CPU time [min]: 300.673 Wall time [min]: 150.339 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1200.067 ( 37.397 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 303.190 Wall time [min]: 151.597 Assembly step of exchange... CPU time [min]: 303.306 Wall time [min]: 151.655 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 303.516 Wall time [min]: 151.760 Overlap of the initial and the current vector 0.99989 Total Energy Norm of Iteration 53 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026836 -0.0000000 0.0001371 ============================================================================ 0/ 1 states have converged. CPU time [min]: 303.516 Wall time [min]: 151.760 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1197.506 ( 37.317 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 306.036 Wall time [min]: 153.020 Assembly step of exchange... CPU time [min]: 306.152 Wall time [min]: 153.078 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 306.361 Wall time [min]: 153.183 Overlap of the initial and the current vector 0.99978 Total Energy Norm of Iteration 54 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713026908 -0.0000001 0.0001536 ============================================================================ 0/ 1 states have converged. CPU time [min]: 306.362 Wall time [min]: 153.183 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1194.090 ( 37.211 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 308.875 Wall time [min]: 154.440 Assembly step of exchange... CPU time [min]: 308.991 Wall time [min]: 154.498 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 309.200 Wall time [min]: 154.602 Overlap of the initial and the current vector 0.99947 Total Energy Norm of Iteration 55 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027007 -0.0000001 0.0002265 ============================================================================ 0/ 1 states have converged. CPU time [min]: 309.201 Wall time [min]: 154.602 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1192.382 ( 37.157 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 311.711 Wall time [min]: 155.857 Assembly step of exchange... CPU time [min]: 311.826 Wall time [min]: 155.915 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 312.035 Wall time [min]: 156.019 Overlap of the initial and the current vector 0.99822 Total Energy Norm of Iteration 56 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027268 -0.0000003 0.0003417 ============================================================================ 0/ 1 states have converged. CPU time [min]: 312.036 Wall time [min]: 156.020 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 17.1 Average number of local fitting functions in domains: 1242.809 ( 38.729 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 314.602 Wall time [min]: 157.303 Assembly step of exchange... CPU time [min]: 314.725 Wall time [min]: 157.364 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 314.934 Wall time [min]: 157.469 Overlap of the initial and the current vector 0.99514 Total Energy Norm of Iteration 57 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027651 -0.0000004 0.0003222 ============================================================================ 0/ 1 states have converged. CPU time [min]: 314.935 Wall time [min]: 157.469 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 49 Average number of atoms in fitting domains: 16.9 Average number of local fitting functions in domains: 1228.303 ( 38.277 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 317.472 Wall time [min]: 158.738 Assembly step of exchange... CPU time [min]: 317.593 Wall time [min]: 158.798 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 317.802 Wall time [min]: 158.903 Overlap of the initial and the current vector 0.99047 Total Energy Norm of Iteration 58 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028014 -0.0000004 0.0003395 ============================================================================ 0/ 1 states have converged. CPU time [min]: 317.803 Wall time [min]: 158.903 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1206.685 ( 37.603 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 320.287 Wall time [min]: 160.145 Assembly step of exchange... CPU time [min]: 320.403 Wall time [min]: 160.203 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 320.610 Wall time [min]: 160.307 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 59 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713033308 -0.0000053 0.0003897 ============================================================================ 0/ 1 states have converged. CPU time [min]: 320.610 Wall time [min]: 160.307 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1206.685 ( 37.603 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 323.102 Wall time [min]: 161.553 Assembly step of exchange... CPU time [min]: 323.218 Wall time [min]: 161.611 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 323.427 Wall time [min]: 161.716 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 60 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713033492 -0.0000002 0.0002420 ============================================================================ 0/ 1 states have converged. CPU time [min]: 323.428 Wall time [min]: 161.716 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1205.831 ( 37.577 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 325.927 Wall time [min]: 162.965 Assembly step of exchange... CPU time [min]: 326.043 Wall time [min]: 163.024 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 326.252 Wall time [min]: 163.128 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 61 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713033722 -0.0000002 0.0003047 ============================================================================ 0/ 1 states have converged. CPU time [min]: 326.252 Wall time [min]: 163.128 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1204.978 ( 37.550 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 328.745 Wall time [min]: 164.374 Assembly step of exchange... CPU time [min]: 328.861 Wall time [min]: 164.433 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 329.070 Wall time [min]: 164.537 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 62 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713033939 -0.0000002 0.0002388 ============================================================================ 0/ 1 states have converged. CPU time [min]: 329.070 Wall time [min]: 164.537 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1203.270 ( 37.497 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 331.560 Wall time [min]: 165.782 Assembly step of exchange... CPU time [min]: 331.675 Wall time [min]: 165.840 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 331.884 Wall time [min]: 165.944 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 63 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034056 -0.0000001 0.0001832 ============================================================================ 0/ 1 states have converged. CPU time [min]: 331.884 Wall time [min]: 165.944 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1200.809 ( 37.420 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 334.365 Wall time [min]: 167.184 Assembly step of exchange... CPU time [min]: 334.480 Wall time [min]: 167.242 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 334.689 Wall time [min]: 167.347 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 64 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034156 -0.0000001 0.0002033 ============================================================================ 0/ 1 states have converged. CPU time [min]: 334.689 Wall time [min]: 167.347 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1200.809 ( 37.420 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 337.174 Wall time [min]: 168.589 Assembly step of exchange... CPU time [min]: 337.290 Wall time [min]: 168.647 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 337.499 Wall time [min]: 168.752 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 65 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034239 -0.0000001 0.0001444 ============================================================================ 0/ 1 states have converged. CPU time [min]: 337.499 Wall time [min]: 168.752 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1199.101 ( 37.367 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 339.980 Wall time [min]: 169.992 Assembly step of exchange... CPU time [min]: 340.095 Wall time [min]: 170.050 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 340.305 Wall time [min]: 170.154 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 66 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034294 -0.0000001 0.0001071 ============================================================================ 0/ 1 states have converged. CPU time [min]: 340.305 Wall time [min]: 170.155 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1199.955 ( 37.393 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 342.793 Wall time [min]: 171.399 Assembly step of exchange... CPU time [min]: 342.909 Wall time [min]: 171.456 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 343.118 Wall time [min]: 171.561 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 67 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034318 -0.0000000 0.0000971 ============================================================================ 0/ 1 states have converged. CPU time [min]: 343.118 Wall time [min]: 171.561 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1200.708 ( 37.417 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 345.618 Wall time [min]: 172.811 Assembly step of exchange... CPU time [min]: 345.733 Wall time [min]: 172.869 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 345.942 Wall time [min]: 172.973 Overlap of the initial and the current vector 0.99994 Total Energy Norm of Iteration 68 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034345 -0.0000000 0.0001136 ============================================================================ 0/ 1 states have converged. CPU time [min]: 345.943 Wall time [min]: 172.974 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1200.708 ( 37.417 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 348.433 Wall time [min]: 174.219 Assembly step of exchange... CPU time [min]: 348.549 Wall time [min]: 174.277 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 348.758 Wall time [min]: 174.381 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 69 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034403 -0.0000001 0.0001530 ============================================================================ 0/ 1 states have converged. CPU time [min]: 348.758 Wall time [min]: 174.381 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1199.854 ( 37.390 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 351.250 Wall time [min]: 175.627 Assembly step of exchange... CPU time [min]: 351.365 Wall time [min]: 175.685 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 351.574 Wall time [min]: 175.789 Overlap of the initial and the current vector 0.99989 Total Energy Norm of Iteration 70 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034469 -0.0000001 0.0001778 ============================================================================ 0/ 1 states have converged. CPU time [min]: 351.575 Wall time [min]: 175.790 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1197.124 ( 37.305 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 354.059 Wall time [min]: 177.032 Assembly step of exchange... CPU time [min]: 354.174 Wall time [min]: 177.089 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 354.383 Wall time [min]: 177.194 Overlap of the initial and the current vector 0.99983 Total Energy Norm of Iteration 71 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034556 -0.0000001 0.0001801 ============================================================================ 0/ 1 states have converged. CPU time [min]: 354.383 Wall time [min]: 177.194 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1196.787 ( 37.295 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 356.871 Wall time [min]: 178.438 Assembly step of exchange... CPU time [min]: 356.986 Wall time [min]: 178.495 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 357.195 Wall time [min]: 178.600 Overlap of the initial and the current vector 0.99972 Total Energy Norm of Iteration 72 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034683 -0.0000001 0.0002299 ============================================================================ 0/ 1 states have converged. CPU time [min]: 357.196 Wall time [min]: 178.600 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1196.517 ( 37.286 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 359.689 Wall time [min]: 179.847 Assembly step of exchange... CPU time [min]: 359.804 Wall time [min]: 179.904 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 360.013 Wall time [min]: 180.009 Overlap of the initial and the current vector 0.99952 Total Energy Norm of Iteration 73 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713034857 -0.0000002 0.0002597 ============================================================================ 0/ 1 states have converged. CPU time [min]: 360.013 Wall time [min]: 180.009 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 16.3 Average number of local fitting functions in domains: 1190.202 ( 37.090 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 362.486 Wall time [min]: 181.245 Assembly step of exchange... CPU time [min]: 362.600 Wall time [min]: 181.302 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 362.809 Wall time [min]: 181.407 Overlap of the initial and the current vector 0.99916 Total Energy Norm of Iteration 74 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713035069 -0.0000002 0.0003042 ============================================================================ 0/ 1 states have converged. CPU time [min]: 362.810 Wall time [min]: 181.407 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 16.1 Average number of local fitting functions in domains: 1177.225 ( 36.685 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 365.270 Wall time [min]: 182.637 Assembly step of exchange... CPU time [min]: 365.381 Wall time [min]: 182.693 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 365.590 Wall time [min]: 182.797 Overlap of the initial and the current vector 0.99837 Total Energy Norm of Iteration 75 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713035414 -0.0000003 0.0004049 ============================================================================ 0/ 1 states have converged. CPU time [min]: 365.591 Wall time [min]: 182.798 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 15.9 Average number of local fitting functions in domains: 1160.663 ( 36.169 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 368.047 Wall time [min]: 184.026 Assembly step of exchange... CPU time [min]: 368.156 Wall time [min]: 184.080 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 368.365 Wall time [min]: 184.185 Overlap of the initial and the current vector 0.99669 Total Energy Norm of Iteration 76 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713035933 -0.0000005 0.0004430 ============================================================================ 0/ 1 states have converged. CPU time [min]: 368.365 Wall time [min]: 184.185 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 15.6 Average number of local fitting functions in domains: 1142.742 ( 35.611 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 370.776 Wall time [min]: 185.390 Assembly step of exchange... CPU time [min]: 370.882 Wall time [min]: 185.443 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 371.091 Wall time [min]: 185.548 Overlap of the initial and the current vector 0.99324 Total Energy Norm of Iteration 77 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036616 -0.0000007 0.0005499 ============================================================================ 0/ 1 states have converged. CPU time [min]: 371.091 Wall time [min]: 185.548 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 15.0 Average number of local fitting functions in domains: 1101.079 ( 34.312 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 373.473 Wall time [min]: 186.739 Assembly step of exchange... CPU time [min]: 373.574 Wall time [min]: 186.789 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 373.783 Wall time [min]: 186.894 Overlap of the initial and the current vector 0.98696 Total Energy Norm of Iteration 78 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037510 -0.0000009 0.0005641 ============================================================================ 0/ 1 states have converged. CPU time [min]: 373.784 Wall time [min]: 186.894 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1047.213 ( 32.634 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 376.013 Wall time [min]: 188.009 Assembly step of exchange... CPU time [min]: 376.109 Wall time [min]: 188.057 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 376.315 Wall time [min]: 188.160 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 79 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713038152 -0.0000006 0.0005657 ============================================================================ 0/ 1 states have converged. CPU time [min]: 376.316 Wall time [min]: 188.160 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1047.213 ( 32.634 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 378.553 Wall time [min]: 189.279 Assembly step of exchange... CPU time [min]: 378.648 Wall time [min]: 189.326 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 378.857 Wall time [min]: 189.431 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 80 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713038547 -0.0000004 0.0003088 ============================================================================ 0/ 1 states have converged. CPU time [min]: 378.858 Wall time [min]: 189.431 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1049.775 ( 32.713 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 381.134 Wall time [min]: 190.569 Assembly step of exchange... CPU time [min]: 381.229 Wall time [min]: 190.617 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 381.438 Wall time [min]: 190.721 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 81 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713038848 -0.0000003 0.0003223 ============================================================================ 0/ 1 states have converged. CPU time [min]: 381.438 Wall time [min]: 190.721 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.4 Average number of local fitting functions in domains: 1050.629 ( 32.740 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 383.699 Wall time [min]: 191.852 Assembly step of exchange... CPU time [min]: 383.794 Wall time [min]: 191.899 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 384.004 Wall time [min]: 192.004 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 82 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039037 -0.0000002 0.0002902 ============================================================================ 0/ 1 states have converged. CPU time [min]: 384.004 Wall time [min]: 192.004 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1047.213 ( 32.634 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 386.251 Wall time [min]: 193.128 Assembly step of exchange... CPU time [min]: 386.346 Wall time [min]: 193.175 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 386.556 Wall time [min]: 193.280 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 83 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039181 -0.0000001 0.0002315 ============================================================================ 0/ 1 states have converged. CPU time [min]: 386.556 Wall time [min]: 193.280 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1046.360 ( 32.607 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 388.806 Wall time [min]: 194.405 Assembly step of exchange... CPU time [min]: 388.901 Wall time [min]: 194.453 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 389.110 Wall time [min]: 194.557 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 84 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039348 -0.0000002 0.0002580 ============================================================================ 0/ 1 states have converged. CPU time [min]: 389.111 Wall time [min]: 194.558 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1047.213 ( 32.634 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 391.361 Wall time [min]: 195.683 Assembly step of exchange... CPU time [min]: 391.456 Wall time [min]: 195.730 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 391.666 Wall time [min]: 195.835 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 85 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039475 -0.0000001 0.0002216 ============================================================================ 0/ 1 states have converged. CPU time [min]: 391.666 Wall time [min]: 195.835 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1046.360 ( 32.607 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 393.924 Wall time [min]: 196.964 Assembly step of exchange... CPU time [min]: 394.019 Wall time [min]: 197.012 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 394.228 Wall time [min]: 197.116 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 86 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039550 -0.0000001 0.0001515 ============================================================================ 0/ 1 states have converged. CPU time [min]: 394.229 Wall time [min]: 197.117 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1044.652 ( 32.554 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 396.464 Wall time [min]: 198.234 Assembly step of exchange... CPU time [min]: 396.559 Wall time [min]: 198.282 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 396.768 Wall time [min]: 198.386 Overlap of the initial and the current vector 0.99992 Total Energy Norm of Iteration 87 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039624 -0.0000001 0.0001832 ============================================================================ 0/ 1 states have converged. CPU time [min]: 396.768 Wall time [min]: 198.386 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.3 Average number of local fitting functions in domains: 1044.652 ( 32.554 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 399.021 Wall time [min]: 199.513 Assembly step of exchange... CPU time [min]: 399.116 Wall time [min]: 199.560 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 399.325 Wall time [min]: 199.665 Overlap of the initial and the current vector 0.99989 Total Energy Norm of Iteration 88 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039713 -0.0000001 0.0002003 ============================================================================ 0/ 1 states have converged. CPU time [min]: 399.326 Wall time [min]: 199.665 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.2 Average number of local fitting functions in domains: 1042.090 ( 32.474 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 401.587 Wall time [min]: 200.796 Assembly step of exchange... CPU time [min]: 401.682 Wall time [min]: 200.843 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 401.891 Wall time [min]: 200.948 Overlap of the initial and the current vector 0.99986 Total Energy Norm of Iteration 89 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039805 -0.0000001 0.0001968 ============================================================================ 0/ 1 states have converged. CPU time [min]: 401.892 Wall time [min]: 200.948 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.2 Average number of local fitting functions in domains: 1041.236 ( 32.447 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 404.121 Wall time [min]: 202.063 Assembly step of exchange... CPU time [min]: 404.215 Wall time [min]: 202.110 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 404.425 Wall time [min]: 202.215 Overlap of the initial and the current vector 0.99980 Total Energy Norm of Iteration 90 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713039927 -0.0000001 0.0002331 ============================================================================ 0/ 1 states have converged. CPU time [min]: 404.425 Wall time [min]: 202.215 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.2 Average number of local fitting functions in domains: 1038.674 ( 32.368 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 406.659 Wall time [min]: 203.332 Assembly step of exchange... CPU time [min]: 406.753 Wall time [min]: 203.379 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 406.962 Wall time [min]: 203.483 Overlap of the initial and the current vector 0.99970 Total Energy Norm of Iteration 91 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713040084 -0.0000002 0.0002982 ============================================================================ 0/ 1 states have converged. CPU time [min]: 406.963 Wall time [min]: 203.484 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.2 Average number of local fitting functions in domains: 1035.258 ( 32.261 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 409.174 Wall time [min]: 204.589 Assembly step of exchange... CPU time [min]: 409.267 Wall time [min]: 204.636 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 409.477 Wall time [min]: 204.741 Overlap of the initial and the current vector 0.99949 Total Energy Norm of Iteration 92 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713040300 -0.0000002 0.0003210 ============================================================================ 0/ 1 states have converged. CPU time [min]: 409.477 Wall time [min]: 204.741 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.1 Average number of local fitting functions in domains: 1028.528 ( 32.051 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 411.677 Wall time [min]: 205.841 Assembly step of exchange... CPU time [min]: 411.769 Wall time [min]: 205.887 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 411.979 Wall time [min]: 205.992 Overlap of the initial and the current vector 0.99919 Total Energy Norm of Iteration 93 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713040572 -0.0000003 0.0003603 ============================================================================ 0/ 1 states have converged. CPU time [min]: 411.979 Wall time [min]: 205.992 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.135 ( 31.759 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 414.137 Wall time [min]: 207.071 Assembly step of exchange... CPU time [min]: 414.228 Wall time [min]: 207.116 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 414.437 Wall time [min]: 207.221 Overlap of the initial and the current vector 0.99877 Total Energy Norm of Iteration 94 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713040880 -0.0000003 0.0003243 ============================================================================ 0/ 1 states have converged. CPU time [min]: 414.438 Wall time [min]: 207.221 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1015.719 ( 31.652 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 416.589 Wall time [min]: 208.297 Assembly step of exchange... CPU time [min]: 416.680 Wall time [min]: 208.342 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 416.889 Wall time [min]: 208.447 Overlap of the initial and the current vector 0.99816 Total Energy Norm of Iteration 95 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713041231 -0.0000004 0.0004119 ============================================================================ 0/ 1 states have converged. CPU time [min]: 416.890 Wall time [min]: 208.447 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1008.888 ( 31.439 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 419.052 Wall time [min]: 209.528 Assembly step of exchange... CPU time [min]: 419.142 Wall time [min]: 209.573 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 419.351 Wall time [min]: 209.678 Overlap of the initial and the current vector 0.99720 Total Energy Norm of Iteration 96 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713041684 -0.0000005 0.0003749 ============================================================================ 0/ 1 states have converged. CPU time [min]: 419.352 Wall time [min]: 209.678 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1006.326 ( 31.359 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 421.481 Wall time [min]: 210.743 Assembly step of exchange... CPU time [min]: 421.570 Wall time [min]: 210.787 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 421.779 Wall time [min]: 210.892 Overlap of the initial and the current vector 0.99632 Total Energy Norm of Iteration 97 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713042037 -0.0000004 0.0002733 ============================================================================ 0/ 1 states have converged. CPU time [min]: 421.780 Wall time [min]: 210.892 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 1002.157 ( 31.230 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 423.906 Wall time [min]: 211.955 Assembly step of exchange... CPU time [min]: 423.995 Wall time [min]: 212.000 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 424.204 Wall time [min]: 212.104 Overlap of the initial and the current vector 0.99575 Total Energy Norm of Iteration 98 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713042259 -0.0000002 0.0002756 ============================================================================ 0/ 1 states have converged. CPU time [min]: 424.205 Wall time [min]: 212.105 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 996.483 ( 31.053 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 426.317 Wall time [min]: 213.161 Assembly step of exchange... CPU time [min]: 426.406 Wall time [min]: 213.205 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 426.615 Wall time [min]: 213.310 Overlap of the initial and the current vector 0.99512 Total Energy Norm of Iteration 99 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713042453 -0.0000002 0.0001637 ============================================================================ 0/ 1 states have converged. CPU time [min]: 426.616 Wall time [min]: 213.310 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 428.710 Wall time [min]: 214.357 Assembly step of exchange... CPU time [min]: 428.799 Wall time [min]: 214.402 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 429.004 Wall time [min]: 214.504 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration100 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036867 0.0000056 0.0001753 ============================================================================ 0/ 1 states have converged. CPU time [min]: 429.004 Wall time [min]: 214.504 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 431.104 Wall time [min]: 215.554 Assembly step of exchange... CPU time [min]: 431.192 Wall time [min]: 215.598 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 431.401 Wall time [min]: 215.703 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration101 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036924 -0.0000001 0.0001210 ============================================================================ 0/ 1 states have converged. CPU time [min]: 431.402 Wall time [min]: 215.703 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 433.505 Wall time [min]: 216.755 Assembly step of exchange... CPU time [min]: 433.593 Wall time [min]: 216.799 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 433.802 Wall time [min]: 216.903 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration102 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036966 -0.0000000 0.0000932 ============================================================================ 0/ 1 states have converged. CPU time [min]: 433.802 Wall time [min]: 216.904 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 435.899 Wall time [min]: 217.952 Assembly step of exchange... CPU time [min]: 435.988 Wall time [min]: 217.996 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 436.196 Wall time [min]: 218.100 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration103 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036998 -0.0000000 0.0001028 ============================================================================ 0/ 1 states have converged. CPU time [min]: 436.197 Wall time [min]: 218.101 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 438.304 Wall time [min]: 219.155 Assembly step of exchange... CPU time [min]: 438.393 Wall time [min]: 219.199 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 438.602 Wall time [min]: 219.303 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration104 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037014 -0.0000000 0.0000722 ============================================================================ 0/ 1 states have converged. CPU time [min]: 438.603 Wall time [min]: 219.304 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 996.483 ( 31.053 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 440.704 Wall time [min]: 220.354 Assembly step of exchange... CPU time [min]: 440.792 Wall time [min]: 220.398 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 441.001 Wall time [min]: 220.503 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration105 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037026 -0.0000000 0.0000608 ============================================================================ 0/ 1 states have converged. CPU time [min]: 441.002 Wall time [min]: 220.503 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 443.108 Wall time [min]: 221.556 Assembly step of exchange... CPU time [min]: 443.197 Wall time [min]: 221.601 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 443.406 Wall time [min]: 221.705 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration106 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037038 -0.0000000 0.0000508 ============================================================================ 0/ 1 states have converged. CPU time [min]: 443.406 Wall time [min]: 221.705 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 445.511 Wall time [min]: 222.758 Assembly step of exchange... CPU time [min]: 445.599 Wall time [min]: 222.802 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 445.808 Wall time [min]: 222.906 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration107 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037046 -0.0000000 0.0000345 ============================================================================ 0/ 1 states have converged. CPU time [min]: 445.808 Wall time [min]: 222.906 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 996.483 ( 31.053 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 447.907 Wall time [min]: 223.956 Assembly step of exchange... CPU time [min]: 447.995 Wall time [min]: 224.000 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 448.204 Wall time [min]: 224.104 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration108 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037052 -0.0000000 0.0000284 ============================================================================ 0/ 1 states have converged. CPU time [min]: 448.205 Wall time [min]: 224.105 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 450.323 Wall time [min]: 225.164 Assembly step of exchange... CPU time [min]: 450.411 Wall time [min]: 225.208 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 450.621 Wall time [min]: 225.313 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration109 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037054 -0.0000000 0.0000177 ============================================================================ 0/ 1 states have converged. CPU time [min]: 450.621 Wall time [min]: 225.313 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 452.735 Wall time [min]: 226.370 Assembly step of exchange... CPU time [min]: 452.824 Wall time [min]: 226.414 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 453.033 Wall time [min]: 226.519 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration110 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037055 -0.0000000 0.0000151 ============================================================================ 0/ 1 states have converged. CPU time [min]: 453.033 Wall time [min]: 226.519 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 455.156 Wall time [min]: 227.580 Assembly step of exchange... CPU time [min]: 455.244 Wall time [min]: 227.624 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 455.454 Wall time [min]: 227.729 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration111 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037057 -0.0000000 0.0000132 ============================================================================ 0/ 1 states have converged. CPU time [min]: 455.454 Wall time [min]: 227.729 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 457.571 Wall time [min]: 228.788 Assembly step of exchange... CPU time [min]: 457.660 Wall time [min]: 228.832 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 457.869 Wall time [min]: 228.937 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration112 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037059 -0.0000000 0.0000120 ============================================================================ 0/ 1 states have converged. CPU time [min]: 457.869 Wall time [min]: 228.937 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 459.988 Wall time [min]: 229.996 Assembly step of exchange... CPU time [min]: 460.077 Wall time [min]: 230.041 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 460.286 Wall time [min]: 230.145 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration113 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037060 -0.0000000 0.0000105 ============================================================================ 0/ 1 states have converged. CPU time [min]: 460.287 Wall time [min]: 230.146 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 462.407 Wall time [min]: 231.206 Assembly step of exchange... CPU time [min]: 462.496 Wall time [min]: 231.250 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 462.705 Wall time [min]: 231.355 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration114 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037060 -0.0000000 0.0000104 ============================================================================ 0/ 1 states have converged. CPU time [min]: 462.706 Wall time [min]: 231.355 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 464.819 Wall time [min]: 232.412 Assembly step of exchange... CPU time [min]: 464.908 Wall time [min]: 232.456 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 465.117 Wall time [min]: 232.561 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration115 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037059 0.0000000 0.0000107 ============================================================================ 0/ 1 states have converged. CPU time [min]: 465.118 Wall time [min]: 232.561 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 467.241 Wall time [min]: 233.623 Assembly step of exchange... CPU time [min]: 467.329 Wall time [min]: 233.667 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 467.539 Wall time [min]: 233.772 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration116 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037059 0.0000000 0.0000113 ============================================================================ 0/ 1 states have converged. CPU time [min]: 467.539 Wall time [min]: 233.772 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 469.660 Wall time [min]: 234.832 Assembly step of exchange... CPU time [min]: 469.748 Wall time [min]: 234.876 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 469.958 Wall time [min]: 234.981 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration117 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037060 -0.0000000 0.0000106 ============================================================================ 0/ 1 states have converged. CPU time [min]: 469.958 Wall time [min]: 234.981 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 472.077 Wall time [min]: 236.041 Assembly step of exchange... CPU time [min]: 472.165 Wall time [min]: 236.085 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 472.375 Wall time [min]: 236.190 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration118 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037061 -0.0000000 0.0000153 ============================================================================ 0/ 1 states have converged. CPU time [min]: 472.375 Wall time [min]: 236.190 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 474.499 Wall time [min]: 237.252 Assembly step of exchange... CPU time [min]: 474.587 Wall time [min]: 237.296 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 474.797 Wall time [min]: 237.401 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration119 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037061 0.0000000 0.0000167 ============================================================================ 0/ 1 states have converged. CPU time [min]: 474.798 Wall time [min]: 237.401 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 476.920 Wall time [min]: 238.462 Assembly step of exchange... CPU time [min]: 477.009 Wall time [min]: 238.507 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 477.218 Wall time [min]: 238.611 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration120 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037061 -0.0000000 0.0000159 ============================================================================ 0/ 1 states have converged. CPU time [min]: 477.219 Wall time [min]: 238.612 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 998.191 ( 31.106 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 479.335 Wall time [min]: 239.670 Assembly step of exchange... CPU time [min]: 479.424 Wall time [min]: 239.714 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 479.633 Wall time [min]: 239.819 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration121 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037061 0.0000000 0.0000239 ============================================================================ 0/ 1 states have converged. CPU time [min]: 479.634 Wall time [min]: 239.819 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 13.7 Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 481.751 Wall time [min]: 240.878 Assembly step of exchange... CPU time [min]: 481.839 Wall time [min]: 240.922 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 482.048 Wall time [min]: 241.026 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration122 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037064 -0.0000000 0.0000209 ============================================================================ 0/ 1 states have converged. CPU time [min]: 482.049 Wall time [min]: 241.027 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 484.164 Wall time [min]: 242.084 Assembly step of exchange... CPU time [min]: 484.253 Wall time [min]: 242.129 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 484.462 Wall time [min]: 242.233 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration123 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037065 -0.0000000 0.0000188 ============================================================================ 0/ 1 states have converged. CPU time [min]: 484.463 Wall time [min]: 242.234 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 486.572 Wall time [min]: 243.288 Assembly step of exchange... CPU time [min]: 486.660 Wall time [min]: 243.332 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 486.869 Wall time [min]: 243.437 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration124 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037067 -0.0000000 0.0000185 ============================================================================ 0/ 1 states have converged. CPU time [min]: 486.870 Wall time [min]: 243.437 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 488.983 Wall time [min]: 244.494 Assembly step of exchange... CPU time [min]: 489.071 Wall time [min]: 244.538 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 489.281 Wall time [min]: 244.643 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration125 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 -0.0000000 0.0000196 ============================================================================ 0/ 1 states have converged. CPU time [min]: 489.282 Wall time [min]: 244.643 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 491.398 Wall time [min]: 245.701 Assembly step of exchange... CPU time [min]: 491.487 Wall time [min]: 245.746 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 491.696 Wall time [min]: 245.850 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration126 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 0.0000000 0.0000122 ============================================================================ 0/ 1 states have converged. CPU time [min]: 491.697 Wall time [min]: 245.851 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 493.807 Wall time [min]: 246.906 Assembly step of exchange... CPU time [min]: 493.895 Wall time [min]: 246.950 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 494.105 Wall time [min]: 247.055 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration127 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 -0.0000000 0.0000066 ============================================================================ 0/ 1 states have converged. CPU time [min]: 494.106 Wall time [min]: 247.055 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 496.219 Wall time [min]: 248.112 Assembly step of exchange... CPU time [min]: 496.307 Wall time [min]: 248.156 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 496.516 Wall time [min]: 248.260 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration128 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 -0.0000000 0.0000040 ============================================================================ 0/ 1 states have converged. CPU time [min]: 496.517 Wall time [min]: 248.261 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 498.628 Wall time [min]: 249.316 Assembly step of exchange... CPU time [min]: 498.716 Wall time [min]: 249.360 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 498.926 Wall time [min]: 249.465 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration129 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 0.0000000 0.0000029 ============================================================================ 0/ 1 states have converged. CPU time [min]: 498.927 Wall time [min]: 249.466 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 501.037 Wall time [min]: 250.521 Assembly step of exchange... CPU time [min]: 501.125 Wall time [min]: 250.565 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 501.335 Wall time [min]: 250.670 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration130 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 0.0000000 0.0000020 ============================================================================ 0/ 1 states have converged. CPU time [min]: 501.336 Wall time [min]: 250.670 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 503.450 Wall time [min]: 251.727 Assembly step of exchange... CPU time [min]: 503.539 Wall time [min]: 251.772 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 503.748 Wall time [min]: 251.876 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration131 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 0.0000000 0.0000017 ============================================================================ 0/ 1 states have converged. CPU time [min]: 503.749 Wall time [min]: 251.877 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 505.862 Wall time [min]: 252.933 Assembly step of exchange... CPU time [min]: 505.950 Wall time [min]: 252.977 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 506.160 Wall time [min]: 253.082 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration132 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037068 -0.0000000 0.0000011 ============================================================================ 0/ 1 states have converged. CPU time [min]: 506.161 Wall time [min]: 253.083 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 508.257 Wall time [min]: 254.131 Assembly step of exchange... CPU time [min]: 508.346 Wall time [min]: 254.175 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 508.550 Wall time [min]: 254.277 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration133 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037090 -0.0000000 0.0000185 ============================================================================ 0/ 1 states have converged. CPU time [min]: 508.550 Wall time [min]: 254.277 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 510.660 Wall time [min]: 255.332 Assembly step of exchange... CPU time [min]: 510.748 Wall time [min]: 255.376 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 510.957 Wall time [min]: 255.481 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration134 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037090 -0.0000000 0.0000033 ============================================================================ 0/ 1 states have converged. CPU time [min]: 510.957 Wall time [min]: 255.481 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 513.059 Wall time [min]: 256.532 Assembly step of exchange... CPU time [min]: 513.148 Wall time [min]: 256.576 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 513.356 Wall time [min]: 256.680 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration135 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037090 -0.0000000 0.0000015 ============================================================================ 0/ 1 states have converged. CPU time [min]: 513.356 Wall time [min]: 256.681 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 997.337 ( 31.079 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 515.461 Wall time [min]: 257.733 Assembly step of exchange... CPU time [min]: 515.549 Wall time [min]: 257.777 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 515.758 Wall time [min]: 257.881 Total Energy Norm of Iteration136 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713037090 -0.0000000 0.0000008 ============================================================================ 1/ 1 states have converged. CPU time [min]: 515.758 Wall time [min]: 257.881 The iteration has converged in136 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.713037090 0.16785716 4.5676 36840.39 271.44 ========================================================================================= CPU time [min]: 515.758 Wall time [min]: 257.881 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1212.551 ( 37.786 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 518.265 Wall time [min]: 259.135 Assembly step of exchange... CPU time [min]: 518.388 Wall time [min]: 259.196 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 518.596 Wall time [min]: 259.300 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.562767461 0.1419884 0.2289139 ============================================================================ 0/ 1 states have converged. CPU time [min]: 518.596 Wall time [min]: 259.300 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1212.551 ( 37.786 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 521.103 Wall time [min]: 260.554 Assembly step of exchange... CPU time [min]: 521.227 Wall time [min]: 260.616 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 521.434 Wall time [min]: 260.719 Overlap of the initial and the current vector 0.83369 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.703235757 -0.1404683 0.0642846 ============================================================================ 0/ 1 states have converged. CPU time [min]: 521.434 Wall time [min]: 260.719 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 15.4 Average number of local fitting functions in domains: 1127.674 ( 35.141 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 523.849 Wall time [min]: 261.927 Assembly step of exchange... CPU time [min]: 523.962 Wall time [min]: 261.983 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 524.170 Wall time [min]: 262.088 Overlap of the initial and the current vector 0.83290 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.711206960 -0.0079712 0.0220509 ============================================================================ 0/ 1 states have converged. CPU time [min]: 524.171 Wall time [min]: 262.088 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 51 Average number of atoms in fitting domains: 15.0 Average number of local fitting functions in domains: 1088.034 ( 33.906 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 526.443 Wall time [min]: 263.224 Assembly step of exchange... CPU time [min]: 526.544 Wall time [min]: 263.274 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 526.752 Wall time [min]: 263.378 Overlap of the initial and the current vector 0.83337 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712602565 -0.0013956 0.0088130 ============================================================================ 0/ 1 states have converged. CPU time [min]: 526.752 Wall time [min]: 263.378 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1020.101 ( 31.789 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 528.948 Wall time [min]: 264.476 Assembly step of exchange... CPU time [min]: 529.039 Wall time [min]: 264.522 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 529.248 Wall time [min]: 264.626 Overlap of the initial and the current vector 0.83272 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712803412 -0.0002008 0.0067227 ============================================================================ 0/ 1 states have converged. CPU time [min]: 529.248 Wall time [min]: 264.626 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 980.404 ( 30.552 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 531.378 Wall time [min]: 265.691 Assembly step of exchange... CPU time [min]: 531.465 Wall time [min]: 265.735 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 531.672 Wall time [min]: 265.838 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712807039 -0.0000036 0.0067397 ============================================================================ 0/ 1 states have converged. CPU time [min]: 531.672 Wall time [min]: 265.838 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 980.404 ( 30.552 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 533.802 Wall time [min]: 266.903 Assembly step of exchange... CPU time [min]: 533.889 Wall time [min]: 266.947 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 534.098 Wall time [min]: 267.051 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712873216 -0.0000662 0.0038295 ============================================================================ 0/ 1 states have converged. CPU time [min]: 534.098 Wall time [min]: 267.051 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 980.303 ( 30.549 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 536.225 Wall time [min]: 268.115 Assembly step of exchange... CPU time [min]: 536.311 Wall time [min]: 268.158 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 536.520 Wall time [min]: 268.262 Overlap of the initial and the current vector 0.99906 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712943575 -0.0000704 0.0034662 ============================================================================ 0/ 1 states have converged. CPU time [min]: 536.520 Wall time [min]: 268.263 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 48 Average number of atoms in fitting domains: 13.5 Average number of local fitting functions in domains: 988.090 ( 30.791 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 538.651 Wall time [min]: 269.328 Assembly step of exchange... CPU time [min]: 538.738 Wall time [min]: 269.371 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 538.947 Wall time [min]: 269.476 Overlap of the initial and the current vector 0.99817 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712974918 -0.0000313 0.0026085 ============================================================================ 0/ 1 states have converged. CPU time [min]: 538.947 Wall time [min]: 269.476 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 975.315 ( 30.393 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 541.062 Wall time [min]: 270.533 Assembly step of exchange... CPU time [min]: 541.148 Wall time [min]: 270.576 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 541.356 Wall time [min]: 270.680 Overlap of the initial and the current vector 0.99770 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.712987631 -0.0000127 0.0022839 ============================================================================ 0/ 1 states have converged. CPU time [min]: 541.356 Wall time [min]: 270.681 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 47 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 977.022 ( 30.446 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 543.467 Wall time [min]: 271.736 Assembly step of exchange... CPU time [min]: 543.552 Wall time [min]: 271.778 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 543.761 Wall time [min]: 271.883 Overlap of the initial and the current vector 0.99710 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713000708 -0.0000131 0.0018066 ============================================================================ 0/ 1 states have converged. CPU time [min]: 543.761 Wall time [min]: 271.883 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 979.416 ( 30.521 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 545.873 Wall time [min]: 272.939 Assembly step of exchange... CPU time [min]: 545.958 Wall time [min]: 272.981 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 546.167 Wall time [min]: 273.086 Overlap of the initial and the current vector 0.99639 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713012958 -0.0000122 0.0021707 ============================================================================ 0/ 1 states have converged. CPU time [min]: 546.167 Wall time [min]: 273.086 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 978.562 ( 30.494 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 548.266 Wall time [min]: 274.135 Assembly step of exchange... CPU time [min]: 548.352 Wall time [min]: 274.178 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 548.560 Wall time [min]: 274.283 Overlap of the initial and the current vector 0.99574 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713021588 -0.0000086 0.0011938 ============================================================================ 0/ 1 states have converged. CPU time [min]: 548.561 Wall time [min]: 274.283 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 977.708 ( 30.468 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 550.662 Wall time [min]: 275.333 Assembly step of exchange... CPU time [min]: 550.747 Wall time [min]: 275.376 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 550.956 Wall time [min]: 275.480 Overlap of the initial and the current vector 0.99546 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713024699 -0.0000031 0.0008311 ============================================================================ 0/ 1 states have converged. CPU time [min]: 550.957 Wall time [min]: 275.481 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 975.146 ( 30.388 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 553.063 Wall time [min]: 276.534 Assembly step of exchange... CPU time [min]: 553.148 Wall time [min]: 276.576 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 553.357 Wall time [min]: 276.681 Overlap of the initial and the current vector 0.99521 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713027136 -0.0000024 0.0008539 ============================================================================ 0/ 1 states have converged. CPU time [min]: 553.358 Wall time [min]: 276.681 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 974.292 ( 30.361 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 555.463 Wall time [min]: 277.734 Assembly step of exchange... CPU time [min]: 555.549 Wall time [min]: 277.777 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 555.757 Wall time [min]: 277.881 Overlap of the initial and the current vector 0.99495 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713028956 -0.0000018 0.0006463 ============================================================================ 0/ 1 states have converged. CPU time [min]: 555.758 Wall time [min]: 277.881 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 975.146 ( 30.388 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 557.863 Wall time [min]: 278.934 Assembly step of exchange... CPU time [min]: 557.948 Wall time [min]: 278.976 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 558.157 Wall time [min]: 279.081 Overlap of the initial and the current vector 0.99481 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713029721 -0.0000008 0.0003180 ============================================================================ 0/ 1 states have converged. CPU time [min]: 558.158 Wall time [min]: 279.081 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 975.146 ( 30.388 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 560.261 Wall time [min]: 280.133 Assembly step of exchange... CPU time [min]: 560.346 Wall time [min]: 280.175 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 560.555 Wall time [min]: 280.280 Overlap of the initial and the current vector 0.99472 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713030014 -0.0000003 0.0002955 ============================================================================ 0/ 1 states have converged. CPU time [min]: 560.555 Wall time [min]: 280.280 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 974.292 ( 30.361 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 562.664 Wall time [min]: 281.334 Assembly step of exchange... CPU time [min]: 562.749 Wall time [min]: 281.377 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 562.958 Wall time [min]: 281.481 Overlap of the initial and the current vector 0.99456 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713030398 -0.0000004 0.0003296 ============================================================================ 0/ 1 states have converged. CPU time [min]: 562.958 Wall time [min]: 281.482 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 974.292 ( 30.361 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 565.071 Wall time [min]: 282.538 Assembly step of exchange... CPU time [min]: 565.156 Wall time [min]: 282.580 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 565.365 Wall time [min]: 282.685 Overlap of the initial and the current vector 0.99442 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713030652 -0.0000003 0.0002549 ============================================================================ 0/ 1 states have converged. CPU time [min]: 565.366 Wall time [min]: 282.685 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.3 Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 567.453 Wall time [min]: 283.729 Assembly step of exchange... CPU time [min]: 567.539 Wall time [min]: 283.772 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 567.744 Wall time [min]: 283.874 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713035898 -0.0000052 0.0002930 ============================================================================ 0/ 1 states have converged. CPU time [min]: 567.744 Wall time [min]: 283.874 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 569.836 Wall time [min]: 284.920 Assembly step of exchange... CPU time [min]: 569.921 Wall time [min]: 284.963 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 570.130 Wall time [min]: 285.067 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036020 -0.0000001 0.0001610 ============================================================================ 0/ 1 states have converged. CPU time [min]: 570.130 Wall time [min]: 285.067 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 572.222 Wall time [min]: 286.113 Assembly step of exchange... CPU time [min]: 572.307 Wall time [min]: 286.156 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 572.516 Wall time [min]: 286.260 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036102 -0.0000001 0.0001324 ============================================================================ 0/ 1 states have converged. CPU time [min]: 572.516 Wall time [min]: 286.260 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.4 Average number of local fitting functions in domains: 974.292 ( 30.361 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 574.621 Wall time [min]: 287.313 Assembly step of exchange... CPU time [min]: 574.706 Wall time [min]: 287.355 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 574.914 Wall time [min]: 287.460 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036131 -0.0000000 0.0001007 ============================================================================ 0/ 1 states have converged. CPU time [min]: 574.915 Wall time [min]: 287.460 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 974.292 ( 30.361 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 577.019 Wall time [min]: 288.512 Assembly step of exchange... CPU time [min]: 577.104 Wall time [min]: 288.555 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 577.313 Wall time [min]: 288.659 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036156 -0.0000000 0.0000853 ============================================================================ 0/ 1 states have converged. CPU time [min]: 577.314 Wall time [min]: 288.659 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 46 Average number of atoms in fitting domains: 13.3 Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 579.415 Wall time [min]: 289.710 Assembly step of exchange... CPU time [min]: 579.500 Wall time [min]: 289.753 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 579.710 Wall time [min]: 289.857 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036171 -0.0000000 0.0000748 ============================================================================ 0/ 1 states have converged. CPU time [min]: 579.710 Wall time [min]: 289.857 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 581.804 Wall time [min]: 290.904 Assembly step of exchange... CPU time [min]: 581.889 Wall time [min]: 290.947 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 582.098 Wall time [min]: 291.051 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036183 -0.0000000 0.0000540 ============================================================================ 0/ 1 states have converged. CPU time [min]: 582.099 Wall time [min]: 291.052 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 584.199 Wall time [min]: 292.102 Assembly step of exchange... CPU time [min]: 584.284 Wall time [min]: 292.144 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 584.493 Wall time [min]: 292.249 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036187 -0.0000000 0.0000382 ============================================================================ 0/ 1 states have converged. CPU time [min]: 584.494 Wall time [min]: 292.249 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 586.592 Wall time [min]: 293.298 Assembly step of exchange... CPU time [min]: 586.677 Wall time [min]: 293.341 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 586.886 Wall time [min]: 293.445 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 29 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036193 -0.0000000 0.0000346 ============================================================================ 0/ 1 states have converged. CPU time [min]: 586.886 Wall time [min]: 293.446 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 588.984 Wall time [min]: 294.495 Assembly step of exchange... CPU time [min]: 589.069 Wall time [min]: 294.537 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 589.278 Wall time [min]: 294.642 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 30 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036200 -0.0000000 0.0000276 ============================================================================ 0/ 1 states have converged. CPU time [min]: 589.279 Wall time [min]: 294.642 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 591.380 Wall time [min]: 295.692 Assembly step of exchange... CPU time [min]: 591.465 Wall time [min]: 295.735 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 591.674 Wall time [min]: 295.840 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 31 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036202 -0.0000000 0.0000172 ============================================================================ 0/ 1 states have converged. CPU time [min]: 591.675 Wall time [min]: 295.840 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 593.772 Wall time [min]: 296.888 Assembly step of exchange... CPU time [min]: 593.857 Wall time [min]: 296.931 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 594.066 Wall time [min]: 297.035 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 32 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036204 -0.0000000 0.0000136 ============================================================================ 0/ 1 states have converged. CPU time [min]: 594.067 Wall time [min]: 297.036 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 596.170 Wall time [min]: 298.087 Assembly step of exchange... CPU time [min]: 596.255 Wall time [min]: 298.130 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 596.464 Wall time [min]: 298.234 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 33 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036206 -0.0000000 0.0000095 ============================================================================ 0/ 1 states have converged. CPU time [min]: 596.464 Wall time [min]: 298.235 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 598.562 Wall time [min]: 299.283 Assembly step of exchange... CPU time [min]: 598.647 Wall time [min]: 299.326 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 598.856 Wall time [min]: 299.430 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 34 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036207 -0.0000000 0.0000085 ============================================================================ 0/ 1 states have converged. CPU time [min]: 598.857 Wall time [min]: 299.431 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 600.955 Wall time [min]: 300.480 Assembly step of exchange... CPU time [min]: 601.040 Wall time [min]: 300.523 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 601.250 Wall time [min]: 300.627 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 35 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036208 -0.0000000 0.0000075 ============================================================================ 0/ 1 states have converged. CPU time [min]: 601.250 Wall time [min]: 300.628 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 603.353 Wall time [min]: 301.679 Assembly step of exchange... CPU time [min]: 603.438 Wall time [min]: 301.721 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 603.647 Wall time [min]: 301.826 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 36 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036209 -0.0000000 0.0000071 ============================================================================ 0/ 1 states have converged. CPU time [min]: 603.648 Wall time [min]: 301.826 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 605.748 Wall time [min]: 302.876 Assembly step of exchange... CPU time [min]: 605.833 Wall time [min]: 302.919 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 606.042 Wall time [min]: 303.024 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 37 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036209 -0.0000000 0.0000050 ============================================================================ 0/ 1 states have converged. CPU time [min]: 606.043 Wall time [min]: 303.024 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 608.147 Wall time [min]: 304.076 Assembly step of exchange... CPU time [min]: 608.232 Wall time [min]: 304.119 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 608.441 Wall time [min]: 304.223 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 38 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036209 -0.0000000 0.0000031 ============================================================================ 0/ 1 states have converged. CPU time [min]: 608.442 Wall time [min]: 304.224 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 610.541 Wall time [min]: 305.273 Assembly step of exchange... CPU time [min]: 610.627 Wall time [min]: 305.316 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 610.836 Wall time [min]: 305.421 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 39 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036209 0.0000000 0.0000016 ============================================================================ 0/ 1 states have converged. CPU time [min]: 610.837 Wall time [min]: 305.421 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 973.438 ( 30.335 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 612.941 Wall time [min]: 306.473 Assembly step of exchange... CPU time [min]: 613.026 Wall time [min]: 306.515 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 613.235 Wall time [min]: 306.620 Total Energy Norm of Iteration 40 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.713036209 0.0000000 0.0000009 ============================================================================ 1/ 1 states have converged. CPU time [min]: 613.236 Wall time [min]: 306.620 The iteration has converged in 40 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.713036209 0.16785805 4.5677 36840.59 271.44 ========================================================================================= CPU time [min]: 613.236 Wall time [min]: 306.621 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 43 Average number of atoms in fitting domains: 15.6 Average number of local fitting functions in domains: 1146.831 ( 35.738 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 615.636 Wall time [min]: 307.821 Assembly step of exchange... CPU time [min]: 615.731 Wall time [min]: 307.868 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 615.939 Wall time [min]: 307.972 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704659013 -0.0074726 0.0219011 ============================================================================ 0/ 1 states have converged. CPU time [min]: 615.939 Wall time [min]: 307.972 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1146.831 ( 35.738 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 618.345 Wall time [min]: 309.175 Assembly step of exchange... CPU time [min]: 618.440 Wall time [min]: 309.222 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 618.648 Wall time [min]: 309.326 Overlap of the initial and the current vector 0.99919 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.705341006 -0.0006820 0.0135778 ============================================================================ 0/ 1 states have converged. CPU time [min]: 618.648 Wall time [min]: 309.327 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 43 Average number of atoms in fitting domains: 15.6 Average number of local fitting functions in domains: 1150.247 ( 35.844 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 621.061 Wall time [min]: 310.533 Assembly step of exchange... CPU time [min]: 621.156 Wall time [min]: 310.581 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 621.364 Wall time [min]: 310.685 Overlap of the initial and the current vector 0.99584 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706086610 -0.0007456 0.0159654 ============================================================================ 0/ 1 states have converged. CPU time [min]: 621.365 Wall time [min]: 310.685 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 43 Average number of atoms in fitting domains: 15.6 Average number of local fitting functions in domains: 1156.202 ( 36.030 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 623.803 Wall time [min]: 311.904 Assembly step of exchange... CPU time [min]: 623.896 Wall time [min]: 311.951 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 624.106 Wall time [min]: 312.055 Overlap of the initial and the current vector 0.98791 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706561382 -0.0004748 0.0094859 ============================================================================ 0/ 1 states have converged. CPU time [min]: 624.106 Wall time [min]: 312.055 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 17.0 Average number of local fitting functions in domains: 1255.011 ( 39.109 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 626.738 Wall time [min]: 313.372 Assembly step of exchange... CPU time [min]: 626.840 Wall time [min]: 313.422 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 627.049 Wall time [min]: 313.527 Overlap of the initial and the current vector 0.98092 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706743803 -0.0001824 0.0057342 ============================================================================ 0/ 1 states have converged. CPU time [min]: 627.049 Wall time [min]: 313.527 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1228.719 ( 38.290 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 629.641 Wall time [min]: 314.823 Assembly step of exchange... CPU time [min]: 629.740 Wall time [min]: 314.873 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 629.950 Wall time [min]: 314.977 Overlap of the initial and the current vector 0.97727 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706808755 -0.0000650 0.0039524 ============================================================================ 0/ 1 states have converged. CPU time [min]: 629.950 Wall time [min]: 314.978 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.4 Average number of local fitting functions in domains: 1212.663 ( 37.789 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 632.509 Wall time [min]: 316.257 Assembly step of exchange... CPU time [min]: 632.606 Wall time [min]: 316.305 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 632.815 Wall time [min]: 316.410 Overlap of the initial and the current vector 0.97567 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706834392 -0.0000256 0.0020936 ============================================================================ 0/ 1 states have converged. CPU time [min]: 632.815 Wall time [min]: 316.410 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1225.472 ( 38.189 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 635.401 Wall time [min]: 317.703 Assembly step of exchange... CPU time [min]: 635.499 Wall time [min]: 317.752 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 635.708 Wall time [min]: 317.857 Overlap of the initial and the current vector 0.97529 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706840552 -0.0000062 0.0010410 ============================================================================ 0/ 1 states have converged. CPU time [min]: 635.709 Wall time [min]: 317.857 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.6 Average number of local fitting functions in domains: 1226.326 ( 38.215 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 638.288 Wall time [min]: 319.147 Assembly step of exchange... CPU time [min]: 638.387 Wall time [min]: 319.196 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 638.595 Wall time [min]: 319.300 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706856628 -0.0000161 0.0011504 ============================================================================ 0/ 1 states have converged. CPU time [min]: 638.595 Wall time [min]: 319.300 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1226.326 ( 38.215 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 641.181 Wall time [min]: 320.593 Assembly step of exchange... CPU time [min]: 641.279 Wall time [min]: 320.642 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 641.488 Wall time [min]: 320.747 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706857997 -0.0000014 0.0005010 ============================================================================ 0/ 1 states have converged. CPU time [min]: 641.489 Wall time [min]: 320.747 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1224.618 ( 38.162 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 644.065 Wall time [min]: 322.035 Assembly step of exchange... CPU time [min]: 644.164 Wall time [min]: 322.084 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 644.372 Wall time [min]: 322.189 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706858542 -0.0000005 0.0004364 ============================================================================ 0/ 1 states have converged. CPU time [min]: 644.373 Wall time [min]: 322.189 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1222.056 ( 38.082 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 646.948 Wall time [min]: 323.476 Assembly step of exchange... CPU time [min]: 647.046 Wall time [min]: 323.526 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 647.255 Wall time [min]: 323.630 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706858876 -0.0000003 0.0003420 ============================================================================ 0/ 1 states have converged. CPU time [min]: 647.255 Wall time [min]: 323.630 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1221.202 ( 38.056 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 649.837 Wall time [min]: 324.921 Assembly step of exchange... CPU time [min]: 649.935 Wall time [min]: 324.970 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 650.145 Wall time [min]: 325.075 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859079 -0.0000002 0.0001747 ============================================================================ 0/ 1 states have converged. CPU time [min]: 650.145 Wall time [min]: 325.075 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1225.472 ( 38.189 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 652.737 Wall time [min]: 326.371 Assembly step of exchange... CPU time [min]: 652.835 Wall time [min]: 326.420 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 653.044 Wall time [min]: 326.525 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859149 -0.0000001 0.0001295 ============================================================================ 0/ 1 states have converged. CPU time [min]: 653.045 Wall time [min]: 326.525 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1225.472 ( 38.189 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 655.631 Wall time [min]: 327.818 Assembly step of exchange... CPU time [min]: 655.730 Wall time [min]: 327.867 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 655.939 Wall time [min]: 327.972 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859173 -0.0000000 0.0001180 ============================================================================ 0/ 1 states have converged. CPU time [min]: 655.939 Wall time [min]: 327.972 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1220.348 ( 38.029 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 658.527 Wall time [min]: 329.266 Assembly step of exchange... CPU time [min]: 658.625 Wall time [min]: 329.315 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 658.835 Wall time [min]: 329.420 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859200 -0.0000000 0.0000891 ============================================================================ 0/ 1 states have converged. CPU time [min]: 658.835 Wall time [min]: 329.420 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1222.056 ( 38.082 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 661.415 Wall time [min]: 330.710 Assembly step of exchange... CPU time [min]: 661.513 Wall time [min]: 330.759 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 661.723 Wall time [min]: 330.864 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859214 -0.0000000 0.0000739 ============================================================================ 0/ 1 states have converged. CPU time [min]: 661.723 Wall time [min]: 330.864 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1222.910 ( 38.109 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 664.302 Wall time [min]: 332.154 Assembly step of exchange... CPU time [min]: 664.401 Wall time [min]: 332.203 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 664.610 Wall time [min]: 332.308 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859228 -0.0000000 0.0000626 ============================================================================ 0/ 1 states have converged. CPU time [min]: 664.610 Wall time [min]: 332.308 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1222.910 ( 38.109 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 667.200 Wall time [min]: 333.603 Assembly step of exchange... CPU time [min]: 667.299 Wall time [min]: 333.652 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 667.508 Wall time [min]: 333.757 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859244 -0.0000000 0.0000510 ============================================================================ 0/ 1 states have converged. CPU time [min]: 667.509 Wall time [min]: 333.757 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1222.910 ( 38.109 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 670.084 Wall time [min]: 335.045 Assembly step of exchange... CPU time [min]: 670.182 Wall time [min]: 335.094 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 670.391 Wall time [min]: 335.198 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859249 -0.0000000 0.0000322 ============================================================================ 0/ 1 states have converged. CPU time [min]: 670.392 Wall time [min]: 335.198 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 672.975 Wall time [min]: 336.490 Assembly step of exchange... CPU time [min]: 673.073 Wall time [min]: 336.539 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 673.282 Wall time [min]: 336.644 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859253 -0.0000000 0.0000245 ============================================================================ 0/ 1 states have converged. CPU time [min]: 673.283 Wall time [min]: 336.644 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1224.618 ( 38.162 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 675.874 Wall time [min]: 337.939 Assembly step of exchange... CPU time [min]: 675.972 Wall time [min]: 337.989 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 676.181 Wall time [min]: 338.093 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859255 -0.0000000 0.0000157 ============================================================================ 0/ 1 states have converged. CPU time [min]: 676.182 Wall time [min]: 338.094 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1224.618 ( 38.162 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 678.773 Wall time [min]: 339.389 Assembly step of exchange... CPU time [min]: 678.871 Wall time [min]: 339.438 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 679.081 Wall time [min]: 339.543 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859256 -0.0000000 0.0000083 ============================================================================ 0/ 1 states have converged. CPU time [min]: 679.081 Wall time [min]: 339.543 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 16.5 Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 681.662 Wall time [min]: 340.833 Assembly step of exchange... CPU time [min]: 681.760 Wall time [min]: 340.883 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 681.969 Wall time [min]: 340.987 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859256 -0.0000000 0.0000069 ============================================================================ 0/ 1 states have converged. CPU time [min]: 681.970 Wall time [min]: 340.987 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 684.558 Wall time [min]: 342.281 Assembly step of exchange... CPU time [min]: 684.656 Wall time [min]: 342.331 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 684.865 Wall time [min]: 342.435 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859257 -0.0000000 0.0000047 ============================================================================ 0/ 1 states have converged. CPU time [min]: 684.866 Wall time [min]: 342.436 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 687.448 Wall time [min]: 343.727 Assembly step of exchange... CPU time [min]: 687.546 Wall time [min]: 343.776 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 687.756 Wall time [min]: 343.880 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859258 -0.0000000 0.0000024 ============================================================================ 0/ 1 states have converged. CPU time [min]: 687.756 Wall time [min]: 343.881 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 690.347 Wall time [min]: 345.176 Assembly step of exchange... CPU time [min]: 690.446 Wall time [min]: 345.226 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 690.655 Wall time [min]: 345.330 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859258 -0.0000000 0.0000014 ============================================================================ 0/ 1 states have converged. CPU time [min]: 690.656 Wall time [min]: 345.331 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1223.764 ( 38.135 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 693.250 Wall time [min]: 346.628 Assembly step of exchange... CPU time [min]: 693.349 Wall time [min]: 346.677 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 693.558 Wall time [min]: 346.782 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.706859258 -0.0000000 0.0000009 ============================================================================ 1/ 1 states have converged. CPU time [min]: 693.559 Wall time [min]: 346.782 The iteration has converged in 28 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.706859258 0.17403500 4.7357 38196.27 261.81 ========================================================================================= CPU time [min]: 693.559 Wall time [min]: 346.782 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1376.573 ( 42.897 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 696.434 Wall time [min]: 348.219 Assembly step of exchange... CPU time [min]: 696.554 Wall time [min]: 348.280 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 696.762 Wall time [min]: 348.384 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.702299248 -0.0100166 0.0213897 ============================================================================ 0/ 1 states have converged. CPU time [min]: 696.762 Wall time [min]: 348.384 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1376.573 ( 42.897 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 699.636 Wall time [min]: 349.821 Assembly step of exchange... CPU time [min]: 699.757 Wall time [min]: 349.881 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 699.965 Wall time [min]: 349.985 Overlap of the initial and the current vector 0.99917 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.702953892 -0.0006546 0.0138718 ============================================================================ 0/ 1 states have converged. CPU time [min]: 699.965 Wall time [min]: 349.985 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1366.191 ( 42.574 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 702.801 Wall time [min]: 351.403 Assembly step of exchange... CPU time [min]: 702.920 Wall time [min]: 351.463 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 703.128 Wall time [min]: 351.567 Overlap of the initial and the current vector 0.99608 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.703677296 -0.0007234 0.0152492 ============================================================================ 0/ 1 states have converged. CPU time [min]: 703.128 Wall time [min]: 351.567 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1368.899 ( 42.658 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 705.986 Wall time [min]: 352.996 Assembly step of exchange... CPU time [min]: 706.104 Wall time [min]: 353.055 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 706.313 Wall time [min]: 353.159 Overlap of the initial and the current vector 0.99057 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704055584 -0.0003783 0.0084768 ============================================================================ 0/ 1 states have converged. CPU time [min]: 706.313 Wall time [min]: 353.159 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 45 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1381.742 ( 43.058 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 709.208 Wall time [min]: 354.606 Assembly step of exchange... CPU time [min]: 709.325 Wall time [min]: 354.665 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 709.534 Wall time [min]: 354.770 Overlap of the initial and the current vector 0.98688 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704170486 -0.0001149 0.0049206 ============================================================================ 0/ 1 states have converged. CPU time [min]: 709.535 Wall time [min]: 354.770 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1377.393 ( 42.923 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 712.421 Wall time [min]: 356.213 Assembly step of exchange... CPU time [min]: 712.540 Wall time [min]: 356.273 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 712.749 Wall time [min]: 356.377 Overlap of the initial and the current vector 0.98518 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704208521 -0.0000380 0.0027128 ============================================================================ 0/ 1 states have converged. CPU time [min]: 712.750 Wall time [min]: 356.377 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1366.404 ( 42.580 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 715.589 Wall time [min]: 357.797 Assembly step of exchange... CPU time [min]: 715.708 Wall time [min]: 357.856 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 715.916 Wall time [min]: 357.961 Overlap of the initial and the current vector 0.98437 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704222579 -0.0000141 0.0016140 ============================================================================ 0/ 1 states have converged. CPU time [min]: 715.917 Wall time [min]: 357.961 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.5 Average number of local fitting functions in domains: 1366.416 ( 42.581 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 718.762 Wall time [min]: 359.384 Assembly step of exchange... CPU time [min]: 718.882 Wall time [min]: 359.443 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 719.091 Wall time [min]: 359.548 Overlap of the initial and the current vector 0.98419 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704226319 -0.0000037 0.0009405 ============================================================================ 0/ 1 states have converged. CPU time [min]: 719.091 Wall time [min]: 359.548 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1370.685 ( 42.714 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 721.949 Wall time [min]: 360.977 Assembly step of exchange... CPU time [min]: 722.069 Wall time [min]: 361.037 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 722.278 Wall time [min]: 361.142 Overlap of the initial and the current vector 0.98409 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704227740 -0.0000014 0.0006020 ============================================================================ 0/ 1 states have converged. CPU time [min]: 722.278 Wall time [min]: 361.142 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1373.247 ( 42.794 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 725.130 Wall time [min]: 362.568 Assembly step of exchange... CPU time [min]: 725.250 Wall time [min]: 362.628 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 725.458 Wall time [min]: 362.732 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704226993 0.0000007 0.0006476 ============================================================================ 0/ 1 states have converged. CPU time [min]: 725.458 Wall time [min]: 362.732 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1373.247 ( 42.794 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 728.314 Wall time [min]: 364.160 Assembly step of exchange... CPU time [min]: 728.434 Wall time [min]: 364.220 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 728.642 Wall time [min]: 364.324 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704227433 -0.0000004 0.0003830 ============================================================================ 0/ 1 states have converged. CPU time [min]: 728.643 Wall time [min]: 364.324 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1374.955 ( 42.847 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 731.501 Wall time [min]: 365.753 Assembly step of exchange... CPU time [min]: 731.621 Wall time [min]: 365.813 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 731.829 Wall time [min]: 365.917 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704228036 -0.0000006 0.0005923 ============================================================================ 0/ 1 states have converged. CPU time [min]: 731.830 Wall time [min]: 365.918 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1373.247 ( 42.794 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 734.691 Wall time [min]: 367.348 Assembly step of exchange... CPU time [min]: 734.811 Wall time [min]: 367.408 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 735.020 Wall time [min]: 367.513 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704228617 -0.0000006 0.0004312 ============================================================================ 0/ 1 states have converged. CPU time [min]: 735.021 Wall time [min]: 367.513 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1374.101 ( 42.820 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 737.884 Wall time [min]: 368.945 Assembly step of exchange... CPU time [min]: 738.004 Wall time [min]: 369.005 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 738.212 Wall time [min]: 369.109 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704228999 -0.0000004 0.0004245 ============================================================================ 0/ 1 states have converged. CPU time [min]: 738.213 Wall time [min]: 369.109 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.6 Average number of local fitting functions in domains: 1376.663 ( 42.900 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 741.082 Wall time [min]: 370.544 Assembly step of exchange... CPU time [min]: 741.203 Wall time [min]: 370.604 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 741.412 Wall time [min]: 370.709 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229180 -0.0000002 0.0003603 ============================================================================ 0/ 1 states have converged. CPU time [min]: 741.412 Wall time [min]: 370.709 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1378.371 ( 42.953 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 744.282 Wall time [min]: 372.144 Assembly step of exchange... CPU time [min]: 744.402 Wall time [min]: 372.204 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 744.612 Wall time [min]: 372.309 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229439 -0.0000003 0.0002987 ============================================================================ 0/ 1 states have converged. CPU time [min]: 744.612 Wall time [min]: 372.309 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1378.371 ( 42.953 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 747.493 Wall time [min]: 373.749 Assembly step of exchange... CPU time [min]: 747.613 Wall time [min]: 373.809 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 747.823 Wall time [min]: 373.914 Overlap of the initial and the current vector 0.99992 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229571 -0.0000001 0.0001909 ============================================================================ 0/ 1 states have converged. CPU time [min]: 747.824 Wall time [min]: 373.915 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1381.787 ( 43.060 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 750.699 Wall time [min]: 375.352 Assembly step of exchange... CPU time [min]: 750.820 Wall time [min]: 375.413 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 751.029 Wall time [min]: 375.517 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229644 -0.0000001 0.0001807 ============================================================================ 0/ 1 states have converged. CPU time [min]: 751.030 Wall time [min]: 375.518 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1383.494 ( 43.113 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 753.923 Wall time [min]: 376.964 Assembly step of exchange... CPU time [min]: 754.044 Wall time [min]: 377.025 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 754.254 Wall time [min]: 377.130 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229719 -0.0000001 0.0001365 ============================================================================ 0/ 1 states have converged. CPU time [min]: 754.255 Wall time [min]: 377.130 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1381.787 ( 43.060 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 757.136 Wall time [min]: 378.571 Assembly step of exchange... CPU time [min]: 757.257 Wall time [min]: 378.631 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 757.466 Wall time [min]: 378.736 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229744 -0.0000000 0.0000808 ============================================================================ 0/ 1 states have converged. CPU time [min]: 757.467 Wall time [min]: 378.736 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1381.787 ( 43.060 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 760.352 Wall time [min]: 380.179 Assembly step of exchange... CPU time [min]: 760.474 Wall time [min]: 380.240 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 760.683 Wall time [min]: 380.344 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229763 -0.0000000 0.0000772 ============================================================================ 0/ 1 states have converged. CPU time [min]: 760.684 Wall time [min]: 380.345 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1383.494 ( 43.113 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 763.582 Wall time [min]: 381.794 Assembly step of exchange... CPU time [min]: 763.704 Wall time [min]: 381.855 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 763.913 Wall time [min]: 381.960 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229773 -0.0000000 0.0000469 ============================================================================ 0/ 1 states have converged. CPU time [min]: 763.914 Wall time [min]: 381.960 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1381.787 ( 43.060 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 766.790 Wall time [min]: 383.398 Assembly step of exchange... CPU time [min]: 766.912 Wall time [min]: 383.459 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 767.121 Wall time [min]: 383.563 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229776 -0.0000000 0.0000362 ============================================================================ 0/ 1 states have converged. CPU time [min]: 767.121 Wall time [min]: 383.563 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 769.993 Wall time [min]: 384.999 Assembly step of exchange... CPU time [min]: 770.113 Wall time [min]: 385.059 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 770.321 Wall time [min]: 385.164 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229776 -0.0000000 0.0000316 ============================================================================ 0/ 1 states have converged. CPU time [min]: 770.322 Wall time [min]: 385.164 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 773.212 Wall time [min]: 386.609 Assembly step of exchange... CPU time [min]: 773.333 Wall time [min]: 386.669 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 773.543 Wall time [min]: 386.774 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229775 0.0000000 0.0000165 ============================================================================ 0/ 1 states have converged. CPU time [min]: 773.543 Wall time [min]: 386.774 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1380.933 ( 43.033 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 776.454 Wall time [min]: 388.230 Assembly step of exchange... CPU time [min]: 776.575 Wall time [min]: 388.290 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 776.785 Wall time [min]: 388.395 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229774 0.0000000 0.0000092 ============================================================================ 0/ 1 states have converged. CPU time [min]: 776.785 Wall time [min]: 388.395 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1380.933 ( 43.033 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 779.685 Wall time [min]: 389.845 Assembly step of exchange... CPU time [min]: 779.806 Wall time [min]: 389.906 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 780.015 Wall time [min]: 390.010 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229773 0.0000000 0.0000058 ============================================================================ 0/ 1 states have converged. CPU time [min]: 780.016 Wall time [min]: 390.011 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1380.933 ( 43.033 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 782.915 Wall time [min]: 391.460 Assembly step of exchange... CPU time [min]: 783.036 Wall time [min]: 391.521 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 783.245 Wall time [min]: 391.626 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704229773 0.0000000 0.0000032 ============================================================================ 0/ 1 states have converged. CPU time [min]: 783.246 Wall time [min]: 391.626 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1380.933 ( 43.033 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 786.119 Wall time [min]: 393.062 Assembly step of exchange... CPU time [min]: 786.240 Wall time [min]: 393.123 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 786.448 Wall time [min]: 393.227 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 29 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232610 -0.0000028 0.0000556 ============================================================================ 0/ 1 states have converged. CPU time [min]: 786.448 Wall time [min]: 393.227 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1380.933 ( 43.033 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 789.340 Wall time [min]: 394.673 Assembly step of exchange... CPU time [min]: 789.461 Wall time [min]: 394.733 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 789.668 Wall time [min]: 394.837 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 30 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 -0.0000000 0.0000179 ============================================================================ 0/ 1 states have converged. CPU time [min]: 789.669 Wall time [min]: 394.837 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 792.535 Wall time [min]: 396.271 Assembly step of exchange... CPU time [min]: 792.656 Wall time [min]: 396.331 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 792.864 Wall time [min]: 396.435 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 31 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 -0.0000000 0.0000162 ============================================================================ 0/ 1 states have converged. CPU time [min]: 792.864 Wall time [min]: 396.435 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 795.745 Wall time [min]: 397.876 Assembly step of exchange... CPU time [min]: 795.866 Wall time [min]: 397.936 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 796.075 Wall time [min]: 398.040 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 32 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 -0.0000000 0.0000116 ============================================================================ 0/ 1 states have converged. CPU time [min]: 796.075 Wall time [min]: 398.040 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 798.948 Wall time [min]: 399.477 Assembly step of exchange... CPU time [min]: 799.069 Wall time [min]: 399.537 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 799.278 Wall time [min]: 399.642 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 33 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 0.0000000 0.0000066 ============================================================================ 0/ 1 states have converged. CPU time [min]: 799.278 Wall time [min]: 399.642 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1380.079 ( 43.007 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 802.151 Wall time [min]: 401.078 Assembly step of exchange... CPU time [min]: 802.271 Wall time [min]: 401.139 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 802.480 Wall time [min]: 401.243 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 34 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 0.0000000 0.0000046 ============================================================================ 0/ 1 states have converged. CPU time [min]: 802.480 Wall time [min]: 401.243 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1380.079 ( 43.007 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 805.356 Wall time [min]: 402.681 Assembly step of exchange... CPU time [min]: 805.477 Wall time [min]: 402.741 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 805.686 Wall time [min]: 402.846 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 35 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 0.0000000 0.0000035 ============================================================================ 0/ 1 states have converged. CPU time [min]: 805.686 Wall time [min]: 402.846 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 44 Average number of atoms in fitting domains: 18.7 Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 808.558 Wall time [min]: 404.282 Assembly step of exchange... CPU time [min]: 808.679 Wall time [min]: 404.342 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 808.887 Wall time [min]: 404.446 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 36 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 0.0000000 0.0000022 ============================================================================ 0/ 1 states have converged. CPU time [min]: 808.888 Wall time [min]: 404.447 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 811.769 Wall time [min]: 405.887 Assembly step of exchange... CPU time [min]: 811.889 Wall time [min]: 405.948 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 812.098 Wall time [min]: 406.052 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 37 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 -0.0000000 0.0000018 ============================================================================ 0/ 1 states have converged. CPU time [min]: 812.099 Wall time [min]: 406.052 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 814.977 Wall time [min]: 407.492 Assembly step of exchange... CPU time [min]: 815.098 Wall time [min]: 407.552 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 815.307 Wall time [min]: 407.656 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 38 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 0.0000000 0.0000015 ============================================================================ 0/ 1 states have converged. CPU time [min]: 815.307 Wall time [min]: 407.657 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1379.225 ( 42.980 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 818.188 Wall time [min]: 409.097 Assembly step of exchange... CPU time [min]: 818.309 Wall time [min]: 409.157 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 818.518 Wall time [min]: 409.262 Total Energy Norm of Iteration 39 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.704232613 -0.0000000 0.0000010 ============================================================================ 1/ 1 states have converged. CPU time [min]: 818.518 Wall time [min]: 409.262 The iteration has converged in 39 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.704232613 0.17666164 4.8072 38772.75 257.91 ========================================================================================= CPU time [min]: 818.518 Wall time [min]: 409.262 ============================================================================ Preoptimization has been performed for this root! ============================================================================ Starting DF-CIS iteration Singlet excited states WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.708 ( 31.776 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 820.717 Wall time [min]: 410.361 Assembly step of exchange... CPU time [min]: 820.806 Wall time [min]: 410.406 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 821.011 Wall time [min]: 410.508 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 1 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691884984 -0.0027575 0.0038722 ============================================================================ 0/ 1 states have converged. CPU time [min]: 821.011 Wall time [min]: 410.509 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.708 ( 31.776 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 823.212 Wall time [min]: 411.609 Assembly step of exchange... CPU time [min]: 823.301 Wall time [min]: 411.654 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 823.509 Wall time [min]: 411.758 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 2 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691909152 -0.0000242 0.0017944 ============================================================================ 0/ 1 states have converged. CPU time [min]: 823.510 Wall time [min]: 411.758 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1021.416 ( 31.830 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 825.705 Wall time [min]: 412.855 Assembly step of exchange... CPU time [min]: 825.793 Wall time [min]: 412.900 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 826.001 Wall time [min]: 413.003 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 3 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691916020 -0.0000069 0.0018398 ============================================================================ 0/ 1 states have converged. CPU time [min]: 826.001 Wall time [min]: 413.004 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.1 Average number of local fitting functions in domains: 1024.831 ( 31.936 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 828.212 Wall time [min]: 414.109 Assembly step of exchange... CPU time [min]: 828.300 Wall time [min]: 414.153 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 828.508 Wall time [min]: 414.257 Overlap of the initial and the current vector 0.99975 Total Energy Norm of Iteration 4 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691929099 -0.0000131 0.0018568 ============================================================================ 0/ 1 states have converged. CPU time [min]: 828.508 Wall time [min]: 414.257 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.011 ( 31.755 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 830.706 Wall time [min]: 415.356 Assembly step of exchange... CPU time [min]: 830.794 Wall time [min]: 415.400 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 831.001 Wall time [min]: 415.504 Overlap of the initial and the current vector 0.99935 Total Energy Norm of Iteration 5 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691942689 -0.0000136 0.0019069 ============================================================================ 0/ 1 states have converged. CPU time [min]: 831.002 Wall time [min]: 415.504 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1017.101 ( 31.695 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 833.202 Wall time [min]: 416.604 Assembly step of exchange... CPU time [min]: 833.289 Wall time [min]: 416.648 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 833.497 Wall time [min]: 416.751 Overlap of the initial and the current vector 0.99909 Total Energy Norm of Iteration 6 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691948787 -0.0000061 0.0014874 ============================================================================ 0/ 1 states have converged. CPU time [min]: 833.498 Wall time [min]: 416.752 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1011.461 ( 31.519 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 835.686 Wall time [min]: 417.846 Assembly step of exchange... CPU time [min]: 835.773 Wall time [min]: 417.890 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 835.982 Wall time [min]: 417.994 Overlap of the initial and the current vector 0.99884 Total Energy Norm of Iteration 7 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691953947 -0.0000052 0.0008047 ============================================================================ 0/ 1 states have converged. CPU time [min]: 835.982 Wall time [min]: 417.994 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1008.798 ( 31.437 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 838.168 Wall time [min]: 419.087 Assembly step of exchange... CPU time [min]: 838.255 Wall time [min]: 419.130 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 838.463 Wall time [min]: 419.235 Overlap of the initial and the current vector 0.99879 Total Energy Norm of Iteration 8 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691954752 -0.0000008 0.0003671 ============================================================================ 0/ 1 states have converged. CPU time [min]: 838.464 Wall time [min]: 419.235 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1012.213 ( 31.543 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 840.650 Wall time [min]: 420.328 Assembly step of exchange... CPU time [min]: 840.737 Wall time [min]: 420.371 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 840.945 Wall time [min]: 420.476 Overlap of the initial and the current vector 0.99877 Total Energy Norm of Iteration 9 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691954962 -0.0000002 0.0002409 ============================================================================ 0/ 1 states have converged. CPU time [min]: 840.946 Wall time [min]: 420.476 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1013.921 ( 31.596 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 843.138 Wall time [min]: 421.572 Assembly step of exchange... CPU time [min]: 843.226 Wall time [min]: 421.616 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 843.434 Wall time [min]: 421.720 Overlap of the initial and the current vector 0.99877 Total Energy Norm of Iteration 10 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955029 -0.0000001 0.0001811 ============================================================================ 0/ 1 states have converged. CPU time [min]: 843.435 Wall time [min]: 421.720 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1014.775 ( 31.623 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 845.646 Wall time [min]: 422.826 Assembly step of exchange... CPU time [min]: 845.734 Wall time [min]: 422.870 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 845.942 Wall time [min]: 422.974 Overlap of the initial and the current vector 0.99876 Total Energy Norm of Iteration 11 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955096 -0.0000001 0.0001300 ============================================================================ 0/ 1 states have converged. CPU time [min]: 845.943 Wall time [min]: 422.975 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1013.921 ( 31.596 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 848.141 Wall time [min]: 424.074 Assembly step of exchange... CPU time [min]: 848.229 Wall time [min]: 424.117 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 848.438 Wall time [min]: 424.222 Overlap of the initial and the current vector 0.99876 Total Energy Norm of Iteration 12 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955177 -0.0000001 0.0001273 ============================================================================ 0/ 1 states have converged. CPU time [min]: 848.439 Wall time [min]: 424.222 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 850.646 Wall time [min]: 425.326 Assembly step of exchange... CPU time [min]: 850.734 Wall time [min]: 425.370 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 850.943 Wall time [min]: 425.474 Overlap of the initial and the current vector 0.99874 Total Energy Norm of Iteration 13 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955225 -0.0000000 0.0001495 ============================================================================ 0/ 1 states have converged. CPU time [min]: 850.944 Wall time [min]: 425.475 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1017.337 ( 31.703 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 853.147 Wall time [min]: 426.576 Assembly step of exchange... CPU time [min]: 853.235 Wall time [min]: 426.620 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 853.444 Wall time [min]: 426.725 Overlap of the initial and the current vector 0.99872 Total Energy Norm of Iteration 14 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955250 -0.0000000 0.0001682 ============================================================================ 0/ 1 states have converged. CPU time [min]: 853.445 Wall time [min]: 426.725 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.045 ( 31.756 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 855.663 Wall time [min]: 427.834 Assembly step of exchange... CPU time [min]: 855.751 Wall time [min]: 427.879 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 855.960 Wall time [min]: 427.983 Overlap of the initial and the current vector 0.99870 Total Energy Norm of Iteration 15 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955297 -0.0000000 0.0001261 ============================================================================ 0/ 1 states have converged. CPU time [min]: 855.961 Wall time [min]: 427.983 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.899 ( 31.782 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 858.175 Wall time [min]: 429.090 Assembly step of exchange... CPU time [min]: 858.263 Wall time [min]: 429.135 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 858.472 Wall time [min]: 429.239 Overlap of the initial and the current vector 0.99869 Total Energy Norm of Iteration 16 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955328 -0.0000000 0.0000752 ============================================================================ 0/ 1 states have converged. CPU time [min]: 858.473 Wall time [min]: 429.239 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.899 ( 31.782 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 860.684 Wall time [min]: 430.345 Assembly step of exchange... CPU time [min]: 860.772 Wall time [min]: 430.389 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 860.980 Wall time [min]: 430.493 Overlap of the initial and the current vector 0.99868 Total Energy Norm of Iteration 17 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691955333 -0.0000000 0.0000597 ============================================================================ 0/ 1 states have converged. CPU time [min]: 860.981 Wall time [min]: 430.493 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.899 ( 31.782 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 863.186 Wall time [min]: 431.596 Assembly step of exchange... CPU time [min]: 863.274 Wall time [min]: 431.640 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 863.479 Wall time [min]: 431.743 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 18 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975608 -0.0000203 0.0001497 ============================================================================ 0/ 1 states have converged. CPU time [min]: 863.480 Wall time [min]: 431.743 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.899 ( 31.782 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 865.689 Wall time [min]: 432.847 Assembly step of exchange... CPU time [min]: 865.777 Wall time [min]: 432.892 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 865.985 Wall time [min]: 432.996 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 19 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975642 -0.0000000 0.0000926 ============================================================================ 0/ 1 states have converged. CPU time [min]: 865.986 Wall time [min]: 432.996 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.045 ( 31.756 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 868.188 Wall time [min]: 434.097 Assembly step of exchange... CPU time [min]: 868.276 Wall time [min]: 434.141 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 868.484 Wall time [min]: 434.245 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 20 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975671 -0.0000000 0.0001273 ============================================================================ 0/ 1 states have converged. CPU time [min]: 868.484 Wall time [min]: 434.245 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1018.191 ( 31.729 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 870.692 Wall time [min]: 435.349 Assembly step of exchange... CPU time [min]: 870.780 Wall time [min]: 435.393 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 870.988 Wall time [min]: 435.497 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 21 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975723 -0.0000001 0.0001291 ============================================================================ 0/ 1 states have converged. CPU time [min]: 870.989 Wall time [min]: 435.497 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1018.191 ( 31.729 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 873.195 Wall time [min]: 436.601 Assembly step of exchange... CPU time [min]: 873.283 Wall time [min]: 436.645 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 873.492 Wall time [min]: 436.749 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 22 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975767 -0.0000000 0.0000940 ============================================================================ 0/ 1 states have converged. CPU time [min]: 873.492 Wall time [min]: 436.749 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1018.191 ( 31.729 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 875.697 Wall time [min]: 437.851 Assembly step of exchange... CPU time [min]: 875.785 Wall time [min]: 437.895 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 875.993 Wall time [min]: 438.000 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 23 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975780 -0.0000000 0.0000615 ============================================================================ 0/ 1 states have converged. CPU time [min]: 875.994 Wall time [min]: 438.000 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1018.191 ( 31.729 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 878.199 Wall time [min]: 439.103 Assembly step of exchange... CPU time [min]: 878.287 Wall time [min]: 439.147 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 878.496 Wall time [min]: 439.251 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 24 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975790 -0.0000000 0.0000379 ============================================================================ 0/ 1 states have converged. CPU time [min]: 878.497 Wall time [min]: 439.251 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1016.483 ( 31.676 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 880.695 Wall time [min]: 440.351 Assembly step of exchange... CPU time [min]: 880.783 Wall time [min]: 440.395 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 880.992 Wall time [min]: 440.499 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 25 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975798 -0.0000000 0.0000295 ============================================================================ 0/ 1 states have converged. CPU time [min]: 880.992 Wall time [min]: 440.499 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1016.483 ( 31.676 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 883.191 Wall time [min]: 441.599 Assembly step of exchange... CPU time [min]: 883.279 Wall time [min]: 441.643 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 883.488 Wall time [min]: 441.747 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 26 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975801 -0.0000000 0.0000240 ============================================================================ 0/ 1 states have converged. CPU time [min]: 883.489 Wall time [min]: 441.747 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1016.483 ( 31.676 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 885.691 Wall time [min]: 442.849 Assembly step of exchange... CPU time [min]: 885.779 Wall time [min]: 442.893 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 885.988 Wall time [min]: 442.997 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 27 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975802 -0.0000000 0.0000191 ============================================================================ 0/ 1 states have converged. CPU time [min]: 885.988 Wall time [min]: 442.997 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 888.190 Wall time [min]: 444.098 Assembly step of exchange... CPU time [min]: 888.277 Wall time [min]: 444.142 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 888.486 Wall time [min]: 444.246 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 28 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975802 0.0000000 0.0000165 ============================================================================ 0/ 1 states have converged. CPU time [min]: 888.487 Wall time [min]: 444.246 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 890.683 Wall time [min]: 445.344 Assembly step of exchange... CPU time [min]: 890.771 Wall time [min]: 445.388 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 890.979 Wall time [min]: 445.493 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 29 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975802 0.0000000 0.0000161 ============================================================================ 0/ 1 states have converged. CPU time [min]: 890.980 Wall time [min]: 445.493 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 893.183 Wall time [min]: 446.595 Assembly step of exchange... CPU time [min]: 893.271 Wall time [min]: 446.639 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 893.480 Wall time [min]: 446.743 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 30 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975802 -0.0000000 0.0000190 ============================================================================ 0/ 1 states have converged. CPU time [min]: 893.481 Wall time [min]: 446.743 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 895.674 Wall time [min]: 447.840 Assembly step of exchange... CPU time [min]: 895.762 Wall time [min]: 447.884 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 895.971 Wall time [min]: 447.988 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 31 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975802 -0.0000000 0.0000224 ============================================================================ 0/ 1 states have converged. CPU time [min]: 895.971 Wall time [min]: 447.989 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 898.173 Wall time [min]: 449.090 Assembly step of exchange... CPU time [min]: 898.261 Wall time [min]: 449.133 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 898.470 Wall time [min]: 449.238 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 32 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975803 -0.0000000 0.0000250 ============================================================================ 0/ 1 states have converged. CPU time [min]: 898.471 Wall time [min]: 449.238 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 900.672 Wall time [min]: 450.339 Assembly step of exchange... CPU time [min]: 900.760 Wall time [min]: 450.383 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 900.969 Wall time [min]: 450.488 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 33 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000163 ============================================================================ 0/ 1 states have converged. CPU time [min]: 900.970 Wall time [min]: 450.488 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 903.173 Wall time [min]: 451.590 Assembly step of exchange... CPU time [min]: 903.261 Wall time [min]: 451.634 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 903.470 Wall time [min]: 451.738 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 34 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000128 ============================================================================ 0/ 1 states have converged. CPU time [min]: 903.471 Wall time [min]: 451.739 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 905.674 Wall time [min]: 452.840 Assembly step of exchange... CPU time [min]: 905.762 Wall time [min]: 452.884 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 905.971 Wall time [min]: 452.988 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 35 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 0.0000000 0.0000123 ============================================================================ 0/ 1 states have converged. CPU time [min]: 905.972 Wall time [min]: 452.989 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 908.172 Wall time [min]: 454.089 Assembly step of exchange... CPU time [min]: 908.260 Wall time [min]: 454.133 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 908.469 Wall time [min]: 454.238 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 36 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975801 0.0000000 0.0000165 ============================================================================ 0/ 1 states have converged. CPU time [min]: 908.470 Wall time [min]: 454.238 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 910.678 Wall time [min]: 455.342 Assembly step of exchange... CPU time [min]: 910.766 Wall time [min]: 455.386 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 910.975 Wall time [min]: 455.491 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 37 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975800 0.0000000 0.0000277 ============================================================================ 0/ 1 states have converged. CPU time [min]: 910.976 Wall time [min]: 455.491 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1015.629 ( 31.649 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 913.181 Wall time [min]: 456.594 Assembly step of exchange... CPU time [min]: 913.269 Wall time [min]: 456.638 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 913.478 Wall time [min]: 456.742 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 38 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000321 ============================================================================ 0/ 1 states have converged. CPU time [min]: 913.479 Wall time [min]: 456.743 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1016.483 ( 31.676 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 915.688 Wall time [min]: 457.847 Assembly step of exchange... CPU time [min]: 915.776 Wall time [min]: 457.891 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 915.985 Wall time [min]: 457.996 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 39 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975806 -0.0000000 0.0000398 ============================================================================ 0/ 1 states have converged. CPU time [min]: 915.986 Wall time [min]: 457.996 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 918.207 Wall time [min]: 459.107 Assembly step of exchange... CPU time [min]: 918.296 Wall time [min]: 459.151 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 918.505 Wall time [min]: 459.255 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 40 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975807 -0.0000000 0.0000433 ============================================================================ 0/ 1 states have converged. CPU time [min]: 918.506 Wall time [min]: 459.256 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 920.721 Wall time [min]: 460.363 Assembly step of exchange... CPU time [min]: 920.809 Wall time [min]: 460.407 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 921.018 Wall time [min]: 460.512 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 41 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975807 0.0000000 0.0000292 ============================================================================ 0/ 1 states have converged. CPU time [min]: 921.019 Wall time [min]: 460.513 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 923.242 Wall time [min]: 461.624 Assembly step of exchange... CPU time [min]: 923.330 Wall time [min]: 461.668 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 923.539 Wall time [min]: 461.773 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 42 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975806 0.0000000 0.0000211 ============================================================================ 0/ 1 states have converged. CPU time [min]: 923.540 Wall time [min]: 461.773 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 925.760 Wall time [min]: 462.883 Assembly step of exchange... CPU time [min]: 925.848 Wall time [min]: 462.927 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 926.057 Wall time [min]: 463.032 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 43 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 0.0000000 0.0000139 ============================================================================ 0/ 1 states have converged. CPU time [min]: 926.058 Wall time [min]: 463.032 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 928.277 Wall time [min]: 464.142 Assembly step of exchange... CPU time [min]: 928.365 Wall time [min]: 464.186 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 928.574 Wall time [min]: 464.290 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 44 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975803 0.0000000 0.0000083 ============================================================================ 0/ 1 states have converged. CPU time [min]: 928.575 Wall time [min]: 464.291 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 930.799 Wall time [min]: 465.403 Assembly step of exchange... CPU time [min]: 930.887 Wall time [min]: 465.447 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 931.096 Wall time [min]: 465.551 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 45 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000060 ============================================================================ 0/ 1 states have converged. CPU time [min]: 931.097 Wall time [min]: 465.552 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 933.324 Wall time [min]: 466.665 Assembly step of exchange... CPU time [min]: 933.412 Wall time [min]: 466.709 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 933.621 Wall time [min]: 466.814 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 46 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000058 ============================================================================ 0/ 1 states have converged. CPU time [min]: 933.622 Wall time [min]: 466.814 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 935.848 Wall time [min]: 467.927 Assembly step of exchange... CPU time [min]: 935.936 Wall time [min]: 467.971 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 936.146 Wall time [min]: 468.076 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 47 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000051 ============================================================================ 0/ 1 states have converged. CPU time [min]: 936.147 Wall time [min]: 468.076 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 938.367 Wall time [min]: 469.187 Assembly step of exchange... CPU time [min]: 938.455 Wall time [min]: 469.231 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 938.665 Wall time [min]: 469.335 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 48 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000040 ============================================================================ 0/ 1 states have converged. CPU time [min]: 938.666 Wall time [min]: 469.336 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 940.889 Wall time [min]: 470.448 Assembly step of exchange... CPU time [min]: 940.977 Wall time [min]: 470.492 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 941.186 Wall time [min]: 470.596 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 49 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 0.0000000 0.0000038 ============================================================================ 0/ 1 states have converged. CPU time [min]: 941.188 Wall time [min]: 470.597 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 943.410 Wall time [min]: 471.708 Assembly step of exchange... CPU time [min]: 943.498 Wall time [min]: 471.752 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 943.707 Wall time [min]: 471.857 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 50 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 0.0000000 0.0000038 ============================================================================ 0/ 1 states have converged. CPU time [min]: 943.708 Wall time [min]: 471.857 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 945.927 Wall time [min]: 472.967 Assembly step of exchange... CPU time [min]: 946.016 Wall time [min]: 473.011 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 946.225 Wall time [min]: 473.116 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 51 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975804 -0.0000000 0.0000035 ============================================================================ 0/ 1 states have converged. CPU time [min]: 946.226 Wall time [min]: 473.116 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 948.456 Wall time [min]: 474.231 Assembly step of exchange... CPU time [min]: 948.544 Wall time [min]: 474.275 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 948.754 Wall time [min]: 474.380 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 52 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000038 ============================================================================ 0/ 1 states have converged. CPU time [min]: 948.755 Wall time [min]: 474.381 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 950.979 Wall time [min]: 475.493 Assembly step of exchange... CPU time [min]: 951.068 Wall time [min]: 475.537 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 951.277 Wall time [min]: 475.641 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 53 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000036 ============================================================================ 0/ 1 states have converged. CPU time [min]: 951.278 Wall time [min]: 475.642 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 953.498 Wall time [min]: 476.752 Assembly step of exchange... CPU time [min]: 953.586 Wall time [min]: 476.796 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 953.795 Wall time [min]: 476.901 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 54 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000024 ============================================================================ 0/ 1 states have converged. CPU time [min]: 953.796 Wall time [min]: 476.901 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 956.025 Wall time [min]: 478.015 Assembly step of exchange... CPU time [min]: 956.113 Wall time [min]: 478.060 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 956.322 Wall time [min]: 478.164 Overlap of the initial and the current vector 0.99996 Total Energy Norm of Iteration 55 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691975805 -0.0000000 0.0000014 ============================================================================ 0/ 1 states have converged. CPU time [min]: 956.323 Wall time [min]: 478.165 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 958.530 Wall time [min]: 479.268 Assembly step of exchange... CPU time [min]: 958.618 Wall time [min]: 479.312 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 958.823 Wall time [min]: 479.414 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 56 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981373 -0.0000056 0.0000464 ============================================================================ 0/ 1 states have converged. CPU time [min]: 958.823 Wall time [min]: 479.415 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 961.031 Wall time [min]: 480.518 Assembly step of exchange... CPU time [min]: 961.119 Wall time [min]: 480.562 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 961.326 Wall time [min]: 480.666 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 57 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981382 -0.0000000 0.0000359 ============================================================================ 0/ 1 states have converged. CPU time [min]: 961.326 Wall time [min]: 480.666 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 963.533 Wall time [min]: 481.770 Assembly step of exchange... CPU time [min]: 963.621 Wall time [min]: 481.814 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 963.829 Wall time [min]: 481.918 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 58 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981387 -0.0000000 0.0000436 ============================================================================ 0/ 1 states have converged. CPU time [min]: 963.829 Wall time [min]: 481.918 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 966.038 Wall time [min]: 483.022 Assembly step of exchange... CPU time [min]: 966.127 Wall time [min]: 483.066 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 966.334 Wall time [min]: 483.170 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 59 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981398 -0.0000000 0.0000541 ============================================================================ 0/ 1 states have converged. CPU time [min]: 966.335 Wall time [min]: 483.170 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 968.544 Wall time [min]: 484.275 Assembly step of exchange... CPU time [min]: 968.633 Wall time [min]: 484.319 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 968.840 Wall time [min]: 484.423 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 60 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981412 -0.0000000 0.0000592 ============================================================================ 0/ 1 states have converged. CPU time [min]: 968.841 Wall time [min]: 484.424 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1020.652 ( 31.806 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 971.054 Wall time [min]: 485.530 Assembly step of exchange... CPU time [min]: 971.142 Wall time [min]: 485.574 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 971.350 Wall time [min]: 485.678 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 61 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981418 -0.0000000 0.0000404 ============================================================================ 0/ 1 states have converged. CPU time [min]: 971.351 Wall time [min]: 485.679 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1020.652 ( 31.806 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 973.566 Wall time [min]: 486.786 Assembly step of exchange... CPU time [min]: 973.654 Wall time [min]: 486.830 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 973.862 Wall time [min]: 486.934 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 62 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981422 -0.0000000 0.0000381 ============================================================================ 0/ 1 states have converged. CPU time [min]: 973.862 Wall time [min]: 486.934 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 976.072 Wall time [min]: 488.039 Assembly step of exchange... CPU time [min]: 976.160 Wall time [min]: 488.083 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 976.369 Wall time [min]: 488.187 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 63 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981429 -0.0000000 0.0000499 ============================================================================ 0/ 1 states have converged. CPU time [min]: 976.369 Wall time [min]: 488.188 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 978.585 Wall time [min]: 489.295 Assembly step of exchange... CPU time [min]: 978.673 Wall time [min]: 489.340 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 978.881 Wall time [min]: 489.444 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 64 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981447 -0.0000000 0.0000820 ============================================================================ 0/ 1 states have converged. CPU time [min]: 978.882 Wall time [min]: 489.444 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 981.099 Wall time [min]: 490.553 Assembly step of exchange... CPU time [min]: 981.187 Wall time [min]: 490.597 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 981.396 Wall time [min]: 490.701 Overlap of the initial and the current vector 0.99999 Total Energy Norm of Iteration 65 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981470 -0.0000000 0.0000832 ============================================================================ 0/ 1 states have converged. CPU time [min]: 981.396 Wall time [min]: 490.701 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 983.609 Wall time [min]: 491.808 Assembly step of exchange... CPU time [min]: 983.697 Wall time [min]: 491.852 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 983.905 Wall time [min]: 491.956 Overlap of the initial and the current vector 0.99998 Total Energy Norm of Iteration 66 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981489 -0.0000000 0.0000944 ============================================================================ 0/ 1 states have converged. CPU time [min]: 983.906 Wall time [min]: 491.956 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1019.798 ( 31.779 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 986.118 Wall time [min]: 493.062 Assembly step of exchange... CPU time [min]: 986.206 Wall time [min]: 493.106 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 986.414 Wall time [min]: 493.210 Overlap of the initial and the current vector 0.99997 Total Energy Norm of Iteration 67 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981511 -0.0000000 0.0000936 ============================================================================ 0/ 1 states have converged. CPU time [min]: 986.415 Wall time [min]: 493.210 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1018.944 ( 31.753 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 988.633 Wall time [min]: 494.320 Assembly step of exchange... CPU time [min]: 988.721 Wall time [min]: 494.364 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 988.930 Wall time [min]: 494.468 Overlap of the initial and the current vector 0.99995 Total Energy Norm of Iteration 68 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981534 -0.0000000 0.0000828 ============================================================================ 0/ 1 states have converged. CPU time [min]: 988.931 Wall time [min]: 494.468 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1016.382 ( 31.673 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 991.140 Wall time [min]: 495.573 Assembly step of exchange... CPU time [min]: 991.228 Wall time [min]: 495.617 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 991.436 Wall time [min]: 495.721 Overlap of the initial and the current vector 0.99994 Total Energy Norm of Iteration 69 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981545 -0.0000000 0.0000609 ============================================================================ 0/ 1 states have converged. CPU time [min]: 991.437 Wall time [min]: 495.721 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1014.674 ( 31.620 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 993.638 Wall time [min]: 496.822 Assembly step of exchange... CPU time [min]: 993.725 Wall time [min]: 496.866 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 993.934 Wall time [min]: 496.970 Overlap of the initial and the current vector 0.99993 Total Energy Norm of Iteration 70 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981554 -0.0000000 0.0000645 ============================================================================ 0/ 1 states have converged. CPU time [min]: 993.934 Wall time [min]: 496.970 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1015.528 ( 31.646 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 996.140 Wall time [min]: 498.073 Assembly step of exchange... CPU time [min]: 996.228 Wall time [min]: 498.117 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 996.436 Wall time [min]: 498.221 Overlap of the initial and the current vector 0.99991 Total Energy Norm of Iteration 71 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981561 -0.0000000 0.0000630 ============================================================================ 0/ 1 states have converged. CPU time [min]: 996.437 Wall time [min]: 498.222 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 14.0 Average number of local fitting functions in domains: 1016.382 ( 31.673 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 998.652 Wall time [min]: 499.329 Assembly step of exchange... CPU time [min]: 998.740 Wall time [min]: 499.373 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 998.948 Wall time [min]: 499.477 Overlap of the initial and the current vector 0.99989 Total Energy Norm of Iteration 72 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981575 -0.0000000 0.0000719 ============================================================================ 0/ 1 states have converged. CPU time [min]: 998.949 Wall time [min]: 499.478 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1013.820 ( 31.593 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1001.148 Wall time [min]: 500.577 Assembly step of exchange... CPU time [min]: 1001.235 Wall time [min]: 500.621 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1001.444 Wall time [min]: 500.725 Overlap of the initial and the current vector 0.99987 Total Energy Norm of Iteration 73 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981595 -0.0000000 0.0000724 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1001.445 Wall time [min]: 500.725 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1011.258 ( 31.513 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1003.641 Wall time [min]: 501.824 Assembly step of exchange... CPU time [min]: 1003.728 Wall time [min]: 501.867 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1003.937 Wall time [min]: 501.972 Overlap of the initial and the current vector 0.99984 Total Energy Norm of Iteration 74 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981607 -0.0000000 0.0000782 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1003.938 Wall time [min]: 501.972 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1008.697 ( 31.433 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1006.158 Wall time [min]: 503.082 Assembly step of exchange... CPU time [min]: 1006.245 Wall time [min]: 503.126 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1006.454 Wall time [min]: 503.230 Overlap of the initial and the current vector 0.99980 Total Energy Norm of Iteration 75 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981627 -0.0000000 0.0000858 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1006.455 Wall time [min]: 503.231 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.9 Average number of local fitting functions in domains: 1006.989 ( 31.380 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1008.638 Wall time [min]: 504.322 Assembly step of exchange... CPU time [min]: 1008.724 Wall time [min]: 504.365 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1008.933 Wall time [min]: 504.470 Overlap of the initial and the current vector 0.99975 Total Energy Norm of Iteration 76 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981646 -0.0000000 0.0000681 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1008.934 Wall time [min]: 504.470 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1006.135 ( 31.354 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1011.126 Wall time [min]: 505.566 Assembly step of exchange... CPU time [min]: 1011.212 Wall time [min]: 505.609 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1011.421 Wall time [min]: 505.714 Overlap of the initial and the current vector 0.99972 Total Energy Norm of Iteration 77 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981657 -0.0000000 0.0000548 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1011.422 Wall time [min]: 505.714 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1013.611 Wall time [min]: 506.808 Assembly step of exchange... CPU time [min]: 1013.697 Wall time [min]: 506.852 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1013.906 Wall time [min]: 506.956 Overlap of the initial and the current vector 0.99970 Total Energy Norm of Iteration 78 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981664 -0.0000000 0.0000427 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1013.907 Wall time [min]: 506.957 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1016.097 Wall time [min]: 508.052 Assembly step of exchange... CPU time [min]: 1016.184 Wall time [min]: 508.095 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1016.393 Wall time [min]: 508.199 Overlap of the initial and the current vector 0.99969 Total Energy Norm of Iteration 79 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981669 -0.0000000 0.0000323 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1016.394 Wall time [min]: 508.200 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1018.576 Wall time [min]: 509.291 Assembly step of exchange... CPU time [min]: 1018.663 Wall time [min]: 509.335 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1018.872 Wall time [min]: 509.439 Overlap of the initial and the current vector 0.99969 Total Energy Norm of Iteration 80 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981672 -0.0000000 0.0000351 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1018.873 Wall time [min]: 509.440 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1021.067 Wall time [min]: 510.537 Assembly step of exchange... CPU time [min]: 1021.154 Wall time [min]: 510.580 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1021.363 Wall time [min]: 510.684 Overlap of the initial and the current vector 0.99968 Total Energy Norm of Iteration 81 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981674 -0.0000000 0.0000310 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1021.364 Wall time [min]: 510.685 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1023.557 Wall time [min]: 511.782 Assembly step of exchange... CPU time [min]: 1023.644 Wall time [min]: 511.825 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1023.853 Wall time [min]: 511.930 Overlap of the initial and the current vector 0.99967 Total Energy Norm of Iteration 82 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981678 -0.0000000 0.0000302 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1023.854 Wall time [min]: 511.930 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1026.043 Wall time [min]: 513.025 Assembly step of exchange... CPU time [min]: 1026.129 Wall time [min]: 513.068 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1026.338 Wall time [min]: 513.172 Overlap of the initial and the current vector 0.99966 Total Energy Norm of Iteration 83 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981681 -0.0000000 0.0000339 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1026.340 Wall time [min]: 513.173 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1002.719 ( 31.247 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1028.526 Wall time [min]: 514.266 Assembly step of exchange... CPU time [min]: 1028.613 Wall time [min]: 514.309 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1028.822 Wall time [min]: 514.414 Overlap of the initial and the current vector 0.99966 Total Energy Norm of Iteration 84 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981683 -0.0000000 0.0000274 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1028.823 Wall time [min]: 514.415 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1031.014 Wall time [min]: 515.510 Assembly step of exchange... CPU time [min]: 1031.100 Wall time [min]: 515.553 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1031.310 Wall time [min]: 515.658 Overlap of the initial and the current vector 0.99966 Total Energy Norm of Iteration 85 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691981684 -0.0000000 0.0000153 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1031.311 Wall time [min]: 515.659 ============================================================================ !!! RESTART !!! WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1033.488 Wall time [min]: 516.747 Assembly step of exchange... CPU time [min]: 1033.574 Wall time [min]: 516.790 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1033.779 Wall time [min]: 516.893 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 86 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977534 0.0000042 0.0001011 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1033.779 Wall time [min]: 516.893 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1035.960 Wall time [min]: 517.983 Assembly step of exchange... CPU time [min]: 1036.047 Wall time [min]: 518.027 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1036.255 Wall time [min]: 518.131 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 87 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977536 -0.0000000 0.0000232 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1036.256 Wall time [min]: 518.131 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1038.430 Wall time [min]: 519.218 Assembly step of exchange... CPU time [min]: 1038.516 Wall time [min]: 519.261 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1038.724 Wall time [min]: 519.365 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 88 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977536 -0.0000000 0.0000151 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1038.725 Wall time [min]: 519.365 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1040.902 Wall time [min]: 520.454 Assembly step of exchange... CPU time [min]: 1040.988 Wall time [min]: 520.497 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1041.197 Wall time [min]: 520.601 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 89 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977537 -0.0000000 0.0000098 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1041.197 Wall time [min]: 520.602 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1043.374 Wall time [min]: 521.690 Assembly step of exchange... CPU time [min]: 1043.461 Wall time [min]: 521.733 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1043.669 Wall time [min]: 521.838 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 90 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977537 -0.0000000 0.0000094 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1043.670 Wall time [min]: 521.838 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1045.850 Wall time [min]: 522.928 Assembly step of exchange... CPU time [min]: 1045.936 Wall time [min]: 522.971 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1046.145 Wall time [min]: 523.076 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 91 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977537 -0.0000000 0.0000083 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1046.146 Wall time [min]: 523.076 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1048.328 Wall time [min]: 524.167 Assembly step of exchange... CPU time [min]: 1048.414 Wall time [min]: 524.210 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1048.623 Wall time [min]: 524.315 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 92 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977537 -0.0000000 0.0000072 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1048.624 Wall time [min]: 524.315 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1050.802 Wall time [min]: 525.404 Assembly step of exchange... CPU time [min]: 1050.888 Wall time [min]: 525.447 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1051.097 Wall time [min]: 525.552 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 93 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977537 -0.0000000 0.0000066 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1051.097 Wall time [min]: 525.552 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1053.279 Wall time [min]: 526.643 Assembly step of exchange... CPU time [min]: 1053.365 Wall time [min]: 526.686 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1053.574 Wall time [min]: 526.790 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 94 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 -0.0000000 0.0000058 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1053.575 Wall time [min]: 526.791 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1055.755 Wall time [min]: 527.881 Assembly step of exchange... CPU time [min]: 1055.842 Wall time [min]: 527.924 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1056.050 Wall time [min]: 528.028 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 95 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 -0.0000000 0.0000046 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1056.051 Wall time [min]: 528.029 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1058.231 Wall time [min]: 529.119 Assembly step of exchange... CPU time [min]: 1058.318 Wall time [min]: 529.162 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1058.526 Wall time [min]: 529.266 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 96 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 -0.0000000 0.0000042 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1058.527 Wall time [min]: 529.267 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1060.708 Wall time [min]: 530.357 Assembly step of exchange... CPU time [min]: 1060.794 Wall time [min]: 530.400 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1061.003 Wall time [min]: 530.505 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 97 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 0.0000000 0.0000051 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1061.004 Wall time [min]: 530.505 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1063.188 Wall time [min]: 531.597 Assembly step of exchange... CPU time [min]: 1063.274 Wall time [min]: 531.640 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1063.483 Wall time [min]: 531.745 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 98 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 0.0000000 0.0000064 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1063.484 Wall time [min]: 531.745 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1065.670 Wall time [min]: 532.838 Assembly step of exchange... CPU time [min]: 1065.756 Wall time [min]: 532.881 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1065.965 Wall time [min]: 532.986 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration 99 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977538 -0.0000000 0.0000068 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1065.966 Wall time [min]: 532.986 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1068.148 Wall time [min]: 534.077 Assembly step of exchange... CPU time [min]: 1068.234 Wall time [min]: 534.120 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1068.443 Wall time [min]: 534.225 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration100 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977539 -0.0000000 0.0000072 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1068.444 Wall time [min]: 534.225 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1070.631 Wall time [min]: 535.318 Assembly step of exchange... CPU time [min]: 1070.717 Wall time [min]: 535.362 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1070.926 Wall time [min]: 535.466 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration101 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977539 -0.0000000 0.0000077 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1070.927 Wall time [min]: 535.467 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1073.106 Wall time [min]: 536.556 Assembly step of exchange... CPU time [min]: 1073.193 Wall time [min]: 536.599 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1073.401 Wall time [min]: 536.704 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration102 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977539 0.0000000 0.0000077 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1073.402 Wall time [min]: 536.704 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1075.588 Wall time [min]: 537.797 Assembly step of exchange... CPU time [min]: 1075.674 Wall time [min]: 537.840 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1075.883 Wall time [min]: 537.945 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration103 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977539 0.0000000 0.0000078 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1075.884 Wall time [min]: 537.945 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1078.068 Wall time [min]: 539.037 Assembly step of exchange... CPU time [min]: 1078.154 Wall time [min]: 539.080 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1078.363 Wall time [min]: 539.185 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration104 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977539 -0.0000000 0.0000088 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1078.364 Wall time [min]: 539.185 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1080.549 Wall time [min]: 540.278 Assembly step of exchange... CPU time [min]: 1080.635 Wall time [min]: 540.321 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1080.844 Wall time [min]: 540.425 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration105 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977540 -0.0000000 0.0000097 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1080.845 Wall time [min]: 540.426 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1083.026 Wall time [min]: 541.516 Assembly step of exchange... CPU time [min]: 1083.112 Wall time [min]: 541.559 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1083.321 Wall time [min]: 541.664 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration106 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977540 -0.0000000 0.0000094 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1083.322 Wall time [min]: 541.664 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1085.505 Wall time [min]: 542.756 Assembly step of exchange... CPU time [min]: 1085.592 Wall time [min]: 542.799 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1085.801 Wall time [min]: 542.904 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration107 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977541 -0.0000000 0.0000091 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1085.802 Wall time [min]: 542.904 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1087.991 Wall time [min]: 543.999 Assembly step of exchange... CPU time [min]: 1088.078 Wall time [min]: 544.042 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1088.287 Wall time [min]: 544.147 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration108 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977541 -0.0000000 0.0000089 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1088.288 Wall time [min]: 544.147 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1090.475 Wall time [min]: 545.241 Assembly step of exchange... CPU time [min]: 1090.561 Wall time [min]: 545.284 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1090.770 Wall time [min]: 545.388 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration109 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977541 -0.0000000 0.0000082 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1090.771 Wall time [min]: 545.389 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1092.956 Wall time [min]: 546.481 Assembly step of exchange... CPU time [min]: 1093.042 Wall time [min]: 546.524 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1093.251 Wall time [min]: 546.629 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration110 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977542 -0.0000000 0.0000089 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1093.252 Wall time [min]: 546.629 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1095.442 Wall time [min]: 547.724 Assembly step of exchange... CPU time [min]: 1095.528 Wall time [min]: 547.767 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1095.738 Wall time [min]: 547.872 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration111 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977542 -0.0000000 0.0000066 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1095.739 Wall time [min]: 547.872 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1097.926 Wall time [min]: 548.966 Assembly step of exchange... CPU time [min]: 1098.013 Wall time [min]: 549.010 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1098.222 Wall time [min]: 549.114 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration112 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000048 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1098.223 Wall time [min]: 549.115 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1100.409 Wall time [min]: 550.208 Assembly step of exchange... CPU time [min]: 1100.495 Wall time [min]: 550.251 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1100.704 Wall time [min]: 550.355 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration113 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977542 0.0000000 0.0000040 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1100.705 Wall time [min]: 550.356 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1102.891 Wall time [min]: 551.449 Assembly step of exchange... CPU time [min]: 1102.978 Wall time [min]: 551.492 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1103.187 Wall time [min]: 551.597 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration114 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977542 -0.0000000 0.0000030 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1103.188 Wall time [min]: 551.597 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1105.372 Wall time [min]: 552.689 Assembly step of exchange... CPU time [min]: 1105.459 Wall time [min]: 552.732 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1105.667 Wall time [min]: 552.837 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration115 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000023 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1105.669 Wall time [min]: 552.838 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1107.857 Wall time [min]: 553.932 Assembly step of exchange... CPU time [min]: 1107.943 Wall time [min]: 553.975 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1108.152 Wall time [min]: 554.079 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration116 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000017 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1108.153 Wall time [min]: 554.080 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1110.344 Wall time [min]: 555.175 Assembly step of exchange... CPU time [min]: 1110.430 Wall time [min]: 555.218 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1110.640 Wall time [min]: 555.323 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration117 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 0.0000000 0.0000014 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1110.641 Wall time [min]: 555.324 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1004.427 ( 31.300 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1112.827 Wall time [min]: 556.417 Assembly step of exchange... CPU time [min]: 1112.914 Wall time [min]: 556.460 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1113.123 Wall time [min]: 556.565 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration118 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000014 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1113.124 Wall time [min]: 556.565 WF-completeness threshold: 0.98500 Constructing local fitting domains... Maximum number of atoms in fitting domains: 56 Average number of atoms in fitting domains: 13.8 Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1115.312 Wall time [min]: 557.659 Assembly step of exchange... CPU time [min]: 1115.398 Wall time [min]: 557.702 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1115.607 Wall time [min]: 557.807 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration119 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000015 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1115.608 Wall time [min]: 557.807 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1117.797 Wall time [min]: 558.902 Assembly step of exchange... CPU time [min]: 1117.884 Wall time [min]: 558.945 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1118.093 Wall time [min]: 559.050 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration120 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000013 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1118.094 Wall time [min]: 559.050 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1120.280 Wall time [min]: 560.143 Assembly step of exchange... CPU time [min]: 1120.366 Wall time [min]: 560.186 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1120.576 Wall time [min]: 560.291 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration121 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000011 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1120.577 Wall time [min]: 560.292 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1122.765 Wall time [min]: 561.385 Assembly step of exchange... CPU time [min]: 1122.851 Wall time [min]: 561.429 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1123.060 Wall time [min]: 561.533 Overlap of the initial and the current vector 1.00000 Total Energy Norm of Iteration122 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 0.0000000 0.0000011 ============================================================================ 0/ 1 states have converged. CPU time [min]: 1123.061 Wall time [min]: 561.534 WF-completeness threshold: 0.98500 Constructing local fitting domains... Local fitting domains are unchanged. Average number of local fitting functions in domains: 1003.573 ( 31.274 %) First step of Coulomb + first step of exchange... Exchange contribution is evaluated for MOs 1 to 89. 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1125.253 Wall time [min]: 562.630 Assembly step of exchange... CPU time [min]: 1125.339 Wall time [min]: 562.673 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 1125.548 Wall time [min]: 562.777 Total Energy Norm of Iteration123 energy [au] decrease [au] residual vector ============================================================================ for root 1 -1569.691977543 -0.0000000 0.0000010 ============================================================================ 1/ 1 states have converged. CPU time [min]: 1125.549 Wall time [min]: 562.778 The iteration has converged in123 steps for all the roots. Final result of the CIS calculations for the excited states: Singlet excited states: Excited Total Excitation Excitation Excitation Absorption state energy [au] energy [au] energy [eV] energy [cm^-1] wavelength [nm] ========================================================================================= 1 -1569.691977543 0.18891671 5.1407 41462.43 241.18 ========================================================================================= CPU time [min]: 1125.550 Wall time [min]: 562.778 Calculate oscillator and rotational strength... Final result for the singlet excited states: Components of transition electric Excited dipole moment in length gauge [au] Dipole Oscillator state x y z strength [au] strength =================================================================================== 1 0.0000055 0.0004434 0.0000303 0.0000002 0.0000000 2 0.0013692 -0.0166046 -0.0167326 0.0005576 0.0000564 3 0.0012143 -0.0160994 0.0160204 0.0005173 0.0000524 4 0.0003222 0.7625370 -0.7610909 1.1607221 0.1298903 5 0.0008720 -0.7619598 -0.7634013 1.1633650 0.1301868 6 -0.2763982 0.0009520 0.0006428 0.0763973 0.0088639 7 -0.0001964 -0.0001220 -0.0005337 0.0000003 0.0000000 8 0.0001547 -0.0002473 0.0066779 0.0000447 0.0000056 =================================================================================== Components of transition electric Excited dipole moment in velocity gauge [au] Dipole Oscillator state x y z strength [au] strength =================================================================================== 1 0.0000001 0.0002134 0.0000002 0.0000000 0.0000002 2 0.0003412 -0.0294784 -0.0295221 0.0017406 0.0076414 3 0.0002818 -0.0294477 0.0294096 0.0017322 0.0076041 4 -0.0000155 0.0239185 -0.0238852 0.0011426 0.0045380 5 0.0000846 -0.0239802 -0.0240118 0.0011516 0.0045738 6 0.0768100 0.0002116 0.0000774 0.0058998 0.0226001 7 -0.0000170 -0.0000156 -0.0000807 0.0000000 0.0000000 8 -0.0000001 -0.0000327 0.0004683 0.0000002 0.0000008 =================================================================================== Components of transition Excited magnetic dipole moment [au] Rotatory strength Rotatory strength state x y z length [au] velocity [au] ======================================================================================== 1 0.9580448 -0.0014343 0.0007205 0.0000047 -0.0000014 2 0.0025732 0.4663314 -0.4654726 0.0000489 -0.0000271 3 0.0019669 0.4654014 0.4663070 -0.0000199 0.0000621 4 0.0008484 -0.9561275 -0.9571622 -0.0005948 -0.0000426 5 0.0001153 0.9575050 -0.9565056 0.0006174 0.0000375 6 -0.0000185 -0.0019994 0.0005361 0.0000035 -0.0000103 7 -0.0001764 0.0002976 -0.0014469 0.0000008 0.0000007 8 0.0001073 -0.0000943 0.0013652 0.0000092 0.0000034 ======================================================================================== CPU time [min]: 1125.552 Wall time [min]: 562.779 ************************ 2025-02-17 09:14:08 ************************* Executing drpa... Three-index integral transformation Allocation of 100.0 Gbytes of memory... Constructing PAOs... Transform the CIS amplitudes to the local and PAO basis and analyse it... Threshold for local MOs: 0.9990000 Threshold for PAOs: 0.9400000 Number of selected important local MOs: 35 ( 39.3 %) Number of selected important PAOs: 178 ( 13.8 %) CPU time [min]: 0.005 Wall time [min]: 0.004 Occupied LMO domain definition with Boughton-Pulay completeness: 0.9999500000 MO Natoms Completeness Atoms 1 34 0.999983 1 2 4 5 8 9 10 13 17 18 21 22 26 27 28 29 30 31 32 33 34 35 36 37 39 40 42 43 44 46 47 49 50 53 2 33 0.999963 1 2 3 5 8 9 10 11 13 17 21 22 26 27 28 29 30 31 32 33 34 35 36 39 40 42 43 44 46 47 49 50 53 3 31 0.999953 1 2 3 4 5 8 10 11 17 18 19 21 22 26 27 28 29 30 31 32 33 34 35 36 40 42 43 44 46 47 49 4 27 0.999955 1 2 3 4 5 7 8 9 10 17 18 21 26 27 28 29 30 31 32 34 36 40 43 46 49 52 55 5 33 0.999953 1 2 5 8 10 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 39 40 42 43 44 46 49 50 53 6 33 0.999953 1 2 4 5 8 9 10 11 13 17 18 21 22 26 27 28 29 30 31 32 33 34 36 39 40 43 44 45 46 49 50 52 56 7 33 0.999953 1 4 5 8 9 10 11 12 13 14 16 17 21 26 27 28 29 30 31 32 33 34 35 36 39 40 42 43 46 47 49 50 53 8 27 0.999954 1 5 8 10 14 17 21 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 46 49 9 33 0.999953 1 2 4 5 8 9 10 13 17 18 19 21 22 26 27 28 29 30 31 32 34 35 36 40 42 43 46 47 48 49 53 55 57 10 26 0.999952 1 2 3 4 5 6 8 9 10 17 18 20 21 26 27 28 29 30 31 32 34 36 40 43 46 49 11 30 0.999951 1 5 8 10 13 14 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 46 49 50 12 22 0.999951 10 21 24 27 29 30 31 32 33 34 35 37 38 39 40 44 45 46 50 51 52 56 13 23 0.999951 10 14 21 26 28 29 30 31 32 33 35 36 37 41 42 43 47 48 49 53 54 55 57 14 24 0.999952 1 2 3 4 5 6 17 18 19 20 21 22 23 24 25 26 27 29 30 40 43 46 49 55 15 22 0.999952 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 26 28 29 40 43 46 49 16 24 0.999957 10 14 21 24 29 30 31 32 33 34 35 36 37 39 40 41 42 43 47 48 49 50 53 58 17 14 0.999960 1 2 3 4 5 7 8 9 10 12 26 28 29 59 18 24 0.999957 1 2 3 4 5 6 8 9 13 17 18 19 20 21 22 26 27 28 29 46 49 52 55 59 19 14 0.999960 29 30 31 32 33 34 35 37 38 39 40 45 46 58 20 30 0.999953 1 5 8 9 10 13 14 17 21 26 27 28 29 30 31 32 33 34 35 36 37 40 42 43 47 48 49 53 55 57 21 30 0.999953 1 2 3 4 5 8 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 34 36 40 42 43 46 49 53 55 22 30 0.999953 1 5 8 10 17 18 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 43 44 45 46 50 52 56 23 30 0.999952 1 2 3 4 5 8 9 10 11 12 13 14 16 17 26 27 28 29 30 31 32 34 36 39 40 43 46 49 50 52 24 30 0.999953 1 2 3 4 5 8 9 10 11 12 13 14 16 17 26 27 28 29 30 31 32 34 36 40 42 43 46 49 53 55 25 30 0.999952 1 5 8 9 10 13 14 17 21 26 27 28 29 30 31 32 33 34 35 36 37 39 40 43 44 45 46 50 52 56 26 30 0.999953 1 2 3 4 5 8 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 34 36 39 40 43 46 49 50 52 27 30 0.999954 1 5 8 10 17 18 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 40 42 43 47 48 49 53 55 57 28 16 0.999950 29 30 31 32 33 34 35 36 37 38 39 41 42 45 48 58 29 16 0.999950 1 2 3 4 5 6 7 8 9 12 17 18 20 26 29 59 30 19 0.999974 27 28 29 30 31 32 33 34 35 37 39 40 44 45 46 50 51 52 56 31 19 0.999974 1 2 3 4 5 17 18 19 20 21 22 23 24 25 26 27 29 40 43 32 19 0.999974 1 2 3 4 5 8 9 10 11 12 13 14 15 16 26 28 29 40 43 33 19 0.999974 27 28 29 30 31 32 33 35 36 37 42 43 47 48 49 53 54 55 57 34 9 0.999963 32 36 42 47 48 49 53 54 57 35 9 0.999963 5 8 9 10 11 12 13 15 16 36 9 0.999963 1 17 18 19 20 21 22 23 25 37 9 0.999963 31 34 39 44 45 46 50 51 56 38 11 0.999976 30 31 32 33 34 35 36 37 38 41 58 39 11 0.999976 1 2 3 4 5 6 7 8 17 26 59 40 13 0.999961 1 5 26 29 32 36 42 43 47 49 53 55 57 41 13 0.999961 5 8 9 10 11 13 14 16 28 29 30 31 32 42 13 0.999961 1 17 18 19 21 22 24 25 27 29 30 31 32 43 13 0.999961 1 5 26 29 31 34 39 40 44 46 50 52 56 44 12 0.999953 29 30 31 33 34 35 37 38 39 44 45 58 45 12 0.999953 1 2 3 4 6 17 18 19 20 26 29 59 46 12 0.999953 2 3 4 5 7 8 9 11 12 26 29 59 47 12 0.999953 29 30 32 33 35 36 37 41 42 47 48 58 48 13 0.999982 29 31 33 34 37 38 39 40 44 45 46 50 51 49 13 0.999982 1 2 3 6 17 18 19 20 21 22 23 27 29 50 13 0.999982 3 4 5 7 8 9 10 11 12 13 15 28 29 51 13 0.999982 29 32 35 36 37 41 42 43 47 48 49 53 54 52 30 0.999951 1 2 3 4 5 7 8 9 10 11 13 17 18 21 26 27 28 29 30 31 32 34 40 43 46 49 50 52 53 55 53 26 0.999952 1 5 8 10 17 21 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 46 48 49 54 30 0.999951 1 5 10 13 14 17 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 46 49 50 55 30 0.999951 1 2 3 4 5 7 8 9 10 11 13 17 18 21 26 27 28 29 30 31 32 36 40 43 46 49 50 52 53 55 56 10 0.999973 29 36 42 43 47 49 53 54 55 57 57 10 0.999973 8 9 10 11 13 14 15 16 28 29 58 10 0.999973 17 18 19 21 22 23 24 25 27 29 59 10 0.999973 29 34 39 40 44 46 50 51 52 56 60 25 0.999950 1 5 8 10 14 17 21 24 26 27 28 29 30 31 33 34 36 39 40 44 45 46 50 52 56 61 25 0.999950 1 2 8 17 18 19 20 21 22 24 25 26 27 29 30 31 32 34 36 40 43 46 49 52 55 62 25 0.999950 4 5 8 9 10 11 12 13 14 16 17 26 28 29 30 31 32 34 36 40 43 46 49 52 55 63 25 0.999950 1 5 8 10 14 17 21 24 26 27 28 29 30 32 34 35 36 42 43 47 48 49 53 55 57 64 13 0.999984 29 30 32 35 36 42 43 47 48 49 53 54 57 65 13 0.999984 1 2 17 18 19 20 21 22 23 25 26 27 29 66 13 0.999984 29 30 31 33 34 39 40 44 45 46 50 51 56 67 13 0.999984 4 5 8 9 10 11 12 13 15 16 26 28 29 68 24 0.999953 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 53 58 69 24 0.999953 1 2 3 4 5 6 7 8 9 10 11 12 13 17 18 19 21 22 26 27 28 29 49 59 70 19 0.999974 1 2 3 4 5 17 18 19 20 21 22 23 24 25 26 27 29 40 43 71 19 0.999974 27 28 29 30 31 32 33 35 36 37 42 43 47 48 49 53 54 55 57 72 19 0.999974 1 2 3 4 5 8 9 10 11 12 13 14 15 16 26 28 29 40 43 73 19 0.999974 27 28 29 30 31 32 33 34 35 37 39 40 44 45 46 50 51 52 56 74 24 0.999953 21 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 53 58 75 24 0.999953 1 2 3 4 5 6 7 8 9 10 11 12 13 17 18 19 21 22 26 27 28 29 49 59 76 16 0.999964 29 30 31 32 33 34 35 36 37 38 39 40 44 45 46 50 77 16 0.999964 1 2 3 4 5 7 8 9 10 11 12 13 17 26 28 29 78 16 0.999964 1 2 3 4 5 6 8 17 18 19 20 21 22 26 27 29 79 16 0.999964 29 30 31 32 33 34 35 36 37 41 42 43 47 48 49 53 80 22 0.999952 10 21 27 28 29 30 31 32 33 34 35 37 38 39 40 44 45 46 50 51 52 56 81 22 0.999950 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 26 28 29 40 46 49 52 82 23 0.999951 1 2 3 4 5 6 17 18 19 20 21 22 23 24 25 26 27 29 30 43 46 49 55 83 24 0.999952 10 14 21 26 27 28 29 30 31 32 33 35 36 37 41 42 43 47 48 49 53 54 55 57 84 12 0.999962 26 29 31 34 39 40 44 46 50 51 52 56 85 12 0.999962 5 8 9 10 11 13 14 15 16 28 29 30 86 12 0.999962 1 17 18 19 21 22 23 24 25 27 29 30 87 12 0.999962 26 29 32 36 42 43 47 49 53 54 55 57 88 23 0.999951 10 14 24 29 30 31 32 33 34 35 36 37 39 40 41 42 43 47 48 49 50 53 58 89 23 0.999951 1 2 3 4 5 6 8 9 13 17 18 19 20 21 22 26 27 28 29 49 52 55 59 Executing the Boughton-Pulay algorithm... with occ MO completeness: 0.9500000000 MO Natoms Completeness Atoms 1 1 0.968676 29 2 1 0.968290 29 3 1 0.967823 29 4 2 0.986188 26 29 5 2 0.986388 27 29 6 2 0.986387 29 40 7 2 0.986386 28 29 8 2 0.986188 29 30 9 2 0.986388 29 43 10 2 0.991615 1 26 11 2 0.951186 30 31 12 3 0.955915 34 39 44 13 3 0.955771 36 42 47 14 3 0.955776 17 18 19 15 3 0.955916 8 9 11 16 3 0.954348 32 35 37 17 2 0.991500 4 5 18 3 0.954342 1 2 3 19 2 0.991500 31 33 20 2 0.958063 43 49 21 2 0.958064 21 27 22 2 0.957982 40 46 23 2 0.957972 10 28 24 2 0.957983 10 28 25 2 0.957986 40 46 26 2 0.958071 21 27 27 2 0.958076 43 49 28 2 0.992686 35 37 29 2 0.992686 2 3 30 3 0.967544 44 46 50 31 3 0.967584 19 21 22 32 3 0.967544 10 11 13 33 3 0.967583 47 49 53 34 2 0.994567 47 54 35 2 0.994567 11 15 36 2 0.994567 19 23 37 2 0.994567 44 51 38 2 0.994558 37 58 39 2 0.994558 3 59 40 2 0.993359 49 55 41 2 0.993359 10 14 42 2 0.993359 21 24 43 2 0.993360 46 52 44 2 0.993902 33 38 45 2 0.993891 2 6 46 2 0.993902 4 7 47 2 0.993891 35 41 48 2 0.993743 39 45 49 2 0.993748 18 20 50 2 0.993743 9 12 51 2 0.993748 42 48 52 2 0.951207 5 26 53 2 0.991616 30 32 54 2 0.951186 30 31 55 2 0.951211 5 26 56 2 0.994516 53 57 57 2 0.994516 13 16 58 2 0.994516 22 25 59 2 0.994516 50 56 60 2 0.991258 34 40 61 2 0.991263 17 27 62 2 0.991256 8 28 63 2 0.991265 36 43 64 2 0.992724 42 47 65 2 0.992724 18 19 66 2 0.992730 39 44 67 2 0.992730 9 11 68 3 0.965042 31 33 37 69 3 0.965047 3 4 5 70 3 0.967575 19 21 22 71 3 0.967574 47 49 53 72 3 0.967537 10 11 13 73 3 0.967535 44 46 50 74 3 0.965044 31 33 37 75 3 0.965036 3 4 5 76 2 0.991183 31 34 77 2 0.991183 5 8 78 2 0.991211 1 17 79 2 0.991211 32 36 80 3 0.955918 34 39 44 81 3 0.955915 8 9 11 82 3 0.955770 17 18 19 83 3 0.955775 36 42 47 84 2 0.991594 46 50 85 2 0.991594 10 13 86 2 0.991595 21 22 87 2 0.991594 49 53 88 3 0.954346 32 35 37 89 3 0.954350 1 2 3 90 1 0.993248 1 91 1 0.994973 1 92 4 0.984224 1 2 17 26 93 4 0.995410 1 2 17 26 94 9 0.980145 1 2 4 5 17 21 26 27 29 95 5 0.988290 1 2 4 17 26 96 5 0.988291 1 2 4 17 26 97 4 0.989997 1 2 17 26 98 6 0.980707 1 2 3 4 17 26 99 6 0.980729 1 2 3 4 17 26 100 4 0.983284 1 2 17 26 101 9 0.984618 1 2 3 4 17 18 26 27 52 102 9 0.984625 1 2 3 4 17 18 26 27 55 103 13 0.980123 1 2 5 6 8 17 18 21 26 27 29 40 43 104 1 0.986919 1 105 1 0.995942 1 106 1 0.989218 1 107 1 0.986923 1 108 1 0.989647 1 109 7 0.986656 1 2 3 5 17 26 27 110 3 0.985906 1 18 26 111 7 0.985985 1 5 17 18 22 26 27 112 7 0.986671 1 2 3 5 17 26 27 113 6 0.982443 1 2 5 17 26 27 114 2 0.985566 1 2 115 1 0.994805 1 116 1 0.987803 1 117 1 0.987535 1 118 1 0.987229 1 119 2 0.987127 1 26 120 1 0.988504 1 121 1 0.995526 2 122 1 0.996689 2 123 3 0.983269 1 2 3 124 4 0.997001 1 2 3 6 125 8 0.980053 1 2 3 4 5 8 17 26 126 4 0.983621 1 2 3 5 127 4 0.983620 1 2 3 5 128 3 0.987685 1 2 3 129 9 0.982053 1 2 3 4 5 6 18 26 27 130 9 0.982077 1 2 3 4 5 6 18 26 27 131 4 0.992049 1 2 3 6 132 8 0.981066 1 2 3 4 5 6 17 26 133 8 0.981021 1 2 3 4 5 6 17 26 134 5 0.982935 1 2 3 17 26 135 1 0.992245 2 136 1 0.998031 2 137 1 0.996343 2 138 1 0.992249 2 139 1 0.994901 2 140 4 0.985290 1 2 3 26 141 2 0.988485 2 4 142 3 0.987844 2 3 4 143 4 0.985292 1 2 3 26 144 3 0.986507 1 2 3 145 1 0.984167 2 146 1 0.996828 2 147 1 0.994985 2 148 1 0.992405 2 149 1 0.995487 2 150 1 0.986793 2 151 1 0.994794 2 152 1 0.995736 3 153 1 0.996826 3 154 3 0.986248 2 3 4 155 4 0.997418 2 3 4 59 156 5 0.982329 2 3 4 5 26 157 3 0.980319 2 3 4 158 3 0.980347 2 3 4 159 3 0.981574 3 4 59 160 4 0.983368 2 3 4 26 161 4 0.983385 2 3 4 26 162 5 0.995497 2 3 4 5 59 163 3 0.981967 2 3 4 164 3 0.981972 2 3 4 165 5 0.989879 2 3 4 26 59 166 1 0.996485 3 167 1 0.996968 3 168 1 0.990254 3 169 1 0.996491 3 170 1 0.990956 3 171 3 0.991245 2 3 4 172 3 0.997414 2 3 4 173 5 0.988263 1 2 3 4 5 174 3 0.991255 2 3 4 175 5 0.983753 2 3 4 5 59 176 1 0.990003 3 177 1 0.994306 3 178 1 0.992783 3 179 1 0.996777 3 180 1 0.990794 3 181 1 0.985970 3 182 1 0.993287 3 183 1 0.995526 4 184 1 0.996689 4 185 3 0.983269 3 4 5 186 4 0.997001 3 4 5 7 187 8 0.980054 1 2 3 4 5 8 17 26 188 4 0.983618 1 3 4 5 189 4 0.983622 1 3 4 5 190 3 0.987688 3 4 5 191 9 0.982053 1 2 3 4 5 7 9 26 28 192 9 0.982078 1 2 3 4 5 7 9 26 28 193 4 0.992050 3 4 5 7 194 8 0.981065 1 2 3 4 5 7 8 26 195 8 0.981033 1 2 3 4 5 7 8 26 196 5 0.982934 3 4 5 8 26 197 1 0.992246 4 198 1 0.998030 4 199 1 0.996346 4 200 1 0.992249 4 201 1 0.994897 4 202 4 0.985294 3 4 5 26 203 2 0.988481 2 4 204 3 0.987865 2 3 4 205 4 0.985286 3 4 5 26 206 3 0.986490 3 4 5 207 1 0.984160 4 208 1 0.996828 4 209 1 0.994985 4 210 1 0.992414 4 211 1 0.995477 4 212 1 0.986798 4 213 1 0.994796 4 214 1 0.993248 5 215 1 0.994973 5 216 4 0.984224 4 5 8 26 217 4 0.995410 4 5 8 26 218 9 0.980147 1 2 4 5 8 10 26 28 29 219 5 0.988291 2 4 5 8 26 220 5 0.988291 2 4 5 8 26 221 4 0.989996 4 5 8 26 222 6 0.980709 2 3 4 5 8 26 223 6 0.980726 2 3 4 5 8 26 224 4 0.983283 4 5 8 26 225 9 0.984608 2 3 4 5 8 9 26 28 55 226 9 0.984635 2 3 4 5 8 9 26 28 52 227 13 0.980119 1 4 5 7 8 9 10 17 26 28 29 40 43 228 1 0.986918 5 229 1 0.995943 5 230 1 0.989216 5 231 1 0.986921 5 232 1 0.989649 5 233 7 0.986672 1 3 4 5 8 26 28 234 3 0.985907 5 9 26 235 7 0.985955 1 5 8 9 13 26 28 236 7 0.986643 1 3 4 5 8 26 28 237 6 0.982431 1 4 5 8 26 28 238 2 0.985571 4 5 239 1 0.994799 5 240 1 0.987808 5 241 1 0.987525 5 242 1 0.987233 5 243 2 0.987134 5 26 244 1 0.988500 5 245 2 0.986816 2 6 246 3 0.986211 1 2 6 247 4 0.984830 1 2 6 20 248 2 0.994214 2 6 249 2 0.994222 2 6 250 2 0.996611 2 6 251 2 0.986816 4 7 252 3 0.986211 4 5 7 253 4 0.984830 4 5 7 12 254 2 0.994215 4 7 255 2 0.994222 4 7 256 2 0.996610 4 7 257 1 0.993202 8 258 1 0.994936 8 259 4 0.984138 5 8 9 28 260 4 0.995014 5 8 9 28 261 8 0.984178 4 5 8 9 10 26 28 29 262 5 0.991799 5 8 9 13 28 263 5 0.991794 5 8 9 13 28 264 3 0.981070 5 8 28 265 6 0.985161 4 5 8 9 13 28 266 6 0.985162 4 5 8 9 13 28 267 4 0.986344 5 8 9 28 268 9 0.984033 5 8 9 11 13 26 28 29 43 269 9 0.984033 5 8 9 11 13 26 28 29 40 270 9 0.980373 4 8 9 10 12 13 26 28 29 271 1 0.985741 8 272 1 0.997320 8 273 1 0.990436 8 274 1 0.985751 8 275 1 0.990937 8 276 6 0.982201 5 8 9 10 11 28 277 4 0.987385 5 8 9 26 278 6 0.980850 5 8 9 10 11 26 279 6 0.982173 5 8 9 10 11 28 280 6 0.985827 4 8 9 11 26 28 281 2 0.989474 8 28 282 1 0.989394 8 283 1 0.991092 8 284 1 0.987047 8 285 1 0.988136 8 286 2 0.986229 8 9 287 1 0.986186 8 288 1 0.995466 9 289 1 0.996644 9 290 3 0.983205 8 9 11 291 4 0.996967 8 9 11 12 292 6 0.985035 5 8 9 11 12 28 293 4 0.989473 8 9 10 11 294 4 0.989480 8 9 10 11 295 3 0.988573 9 11 12 296 5 0.982644 5 8 9 10 11 297 5 0.982672 5 8 9 10 11 298 5 0.992725 8 9 11 12 28 299 4 0.980713 5 8 9 11 300 4 0.980702 5 8 9 11 301 7 0.984320 7 8 9 10 11 12 28 302 1 0.996283 9 303 1 0.997198 9 304 1 0.991819 9 305 1 0.996283 9 306 1 0.991805 9 307 3 0.982953 8 9 11 308 3 0.994463 8 9 11 309 4 0.982758 8 9 13 28 310 3 0.982937 8 9 11 311 4 0.985754 8 9 11 13 312 1 0.991618 9 313 1 0.991575 9 314 1 0.993825 9 315 1 0.996016 9 316 1 0.991162 9 317 1 0.989414 9 318 1 0.991473 9 319 1 0.994716 10 320 1 0.996088 10 321 3 0.982028 10 13 28 322 4 0.997139 10 13 14 28 323 7 0.980233 5 10 11 13 14 28 29 324 4 0.991315 9 10 13 28 325 4 0.991319 9 10 13 28 326 3 0.989373 10 14 28 327 4 0.983247 9 10 13 28 328 4 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1 0.992248 35 921 1 0.994902 35 922 4 0.985286 30 32 35 37 923 2 0.988471 33 35 924 3 0.987879 33 35 37 925 4 0.985288 30 32 35 37 926 3 0.986520 32 35 37 927 1 0.984197 35 928 1 0.996829 35 929 1 0.994991 35 930 1 0.992395 35 931 1 0.995463 35 932 1 0.986792 35 933 1 0.994791 35 934 1 0.993202 36 935 1 0.994936 36 936 4 0.984138 32 36 42 43 937 4 0.995014 32 36 42 43 938 8 0.984181 29 30 32 35 36 42 43 49 939 5 0.991796 32 36 42 43 53 940 5 0.991800 32 36 42 43 53 941 3 0.981090 32 36 43 942 6 0.985164 32 35 36 42 43 53 943 6 0.985161 32 35 36 42 43 53 944 4 0.986343 32 36 42 43 945 9 0.984030 28 29 30 32 36 42 43 47 53 946 9 0.984046 27 29 30 32 36 42 43 47 53 947 9 0.980374 29 30 35 36 42 43 48 49 53 948 1 0.985753 36 949 1 0.997319 36 950 1 0.990427 36 951 1 0.985746 36 952 1 0.990940 36 953 6 0.982177 32 36 42 43 47 49 954 4 0.987365 30 32 36 42 955 6 0.980845 30 32 36 42 47 49 956 6 0.982180 32 36 42 43 47 49 957 6 0.985824 30 35 36 42 43 47 958 2 0.989519 36 43 959 1 0.989362 36 960 1 0.991101 36 961 1 0.987010 36 962 1 0.988104 36 963 2 0.986243 36 42 964 1 0.986153 36 965 1 0.995736 37 966 1 0.996826 37 967 3 0.986248 33 35 37 968 4 0.997418 33 35 37 58 969 5 0.982329 30 32 33 35 37 970 3 0.980346 33 35 37 971 3 0.980320 33 35 37 972 3 0.981610 35 37 58 973 4 0.983385 30 33 35 37 974 4 0.983368 30 33 35 37 975 5 0.995497 32 33 35 37 58 976 3 0.981972 33 35 37 977 3 0.981967 33 35 37 978 5 0.989879 30 33 35 37 58 979 1 0.996491 37 980 1 0.996968 37 981 1 0.990244 37 982 1 0.996485 37 983 1 0.990966 37 984 3 0.991255 33 35 37 985 3 0.997414 33 35 37 986 5 0.988257 31 32 33 35 37 987 3 0.991245 33 35 37 988 5 0.983771 32 33 35 37 58 989 1 0.990037 37 990 1 0.994306 37 991 1 0.992774 37 992 1 0.996760 37 993 1 0.990786 37 994 1 0.985962 37 995 1 0.993295 37 996 2 0.986816 33 38 997 3 0.986211 31 33 38 998 4 0.984830 31 33 38 45 999 2 0.994220 33 38 1000 2 0.994214 33 38 1001 2 0.996614 33 38 1002 1 0.995466 39 1003 1 0.996644 39 1004 3 0.983205 34 39 44 1005 4 0.996967 34 39 44 45 1006 6 0.985035 31 34 39 40 44 45 1007 4 0.989482 34 39 44 46 1008 4 0.989475 34 39 44 46 1009 3 0.988541 39 44 45 1010 5 0.982679 31 34 39 44 46 1011 5 0.982655 31 34 39 44 46 1012 5 0.992722 34 39 40 44 45 1013 4 0.980695 31 34 39 44 1014 4 0.980709 31 34 39 44 1015 7 0.984347 34 38 39 40 44 45 46 1016 1 0.996290 39 1017 1 0.997197 39 1018 1 0.991801 39 1019 1 0.996285 39 1020 1 0.991815 39 1021 3 0.982975 34 39 44 1022 3 0.994461 34 39 44 1023 4 0.982663 34 39 40 50 1024 3 0.982966 34 39 44 1025 4 0.985745 34 39 44 50 1026 1 0.991631 39 1027 1 0.991595 39 1028 1 0.993811 39 1029 1 0.996010 39 1030 1 0.991148 39 1031 1 0.989380 39 1032 1 0.991507 39 1033 1 0.996105 40 1034 1 0.997055 40 1035 4 0.989288 29 34 40 46 1036 4 0.982098 29 34 40 46 1037 9 0.980186 27 28 29 30 31 39 40 46 50 1038 5 0.989372 29 34 40 44 46 1039 5 0.989372 29 34 40 44 46 1040 3 0.989138 34 40 46 1041 6 0.983052 29 30 34 40 44 46 1042 6 0.983048 29 30 34 40 44 46 1043 4 0.988034 29 34 40 46 1044 7 0.982740 27 29 30 34 40 46 50 1045 7 0.982755 28 29 30 34 40 46 50 1046 7 0.982413 26 29 30 31 34 40 46 1047 1 0.996025 40 1048 1 0.998854 40 1049 1 0.997171 40 1050 1 0.996026 40 1051 1 0.996552 40 1052 5 0.982857 34 39 40 46 50 1053 2 0.981177 29 40 1054 3 0.988592 29 40 46 1055 5 0.982816 34 39 40 46 50 1056 4 0.992362 29 34 40 46 1057 1 0.994828 40 1058 1 0.997450 40 1059 1 0.997546 40 1060 1 0.997181 40 1061 1 0.995469 40 1062 1 0.995177 40 1063 1 0.995298 40 1064 2 0.986816 35 41 1065 3 0.986211 32 35 41 1066 4 0.984829 32 35 41 48 1067 2 0.994224 35 41 1068 2 0.994216 35 41 1069 2 0.996607 35 41 1070 1 0.995466 42 1071 1 0.996644 42 1072 3 0.983205 36 42 47 1073 4 0.996967 36 42 47 48 1074 6 0.985035 32 36 42 43 47 48 1075 4 0.989478 36 42 47 49 1076 4 0.989471 36 42 47 49 1077 3 0.988594 42 47 48 1078 5 0.982663 32 36 42 47 49 1079 5 0.982641 32 36 42 47 49 1080 5 0.992727 36 42 43 47 48 1081 4 0.980705 32 36 42 47 1082 4 0.980718 32 36 42 47 1083 7 0.984300 36 41 42 43 47 48 49 1084 1 0.996282 42 1085 1 0.997199 42 1086 1 0.991808 42 1087 1 0.996276 42 1088 1 0.991823 42 1089 3 0.982937 36 42 47 1090 3 0.994465 36 42 47 1091 4 0.982690 36 42 43 53 1092 3 0.982918 36 42 47 1093 4 0.985790 36 42 47 53 1094 1 0.991654 42 1095 1 0.991560 42 1096 1 0.993823 42 1097 1 0.996001 42 1098 1 0.991142 42 1099 1 0.989423 42 1100 1 0.991479 42 1101 1 0.996105 43 1102 1 0.997055 43 1103 4 0.989289 29 36 43 49 1104 4 0.982096 29 36 43 49 1105 9 0.980183 27 28 29 30 32 42 43 49 53 1106 5 0.989371 29 36 43 47 49 1107 5 0.989371 29 36 43 47 49 1108 3 0.989173 36 43 49 1109 6 0.983047 29 30 36 43 47 49 1110 6 0.983043 29 30 36 43 47 49 1111 4 0.988046 29 36 43 49 1112 7 0.982731 28 29 30 36 43 49 53 1113 7 0.982750 27 29 30 36 43 49 53 1114 7 0.982463 26 29 30 32 36 43 49 1115 1 0.996023 43 1116 1 0.998855 43 1117 1 0.997173 43 1118 1 0.996024 43 1119 1 0.996552 43 1120 5 0.982834 36 42 43 49 53 1121 2 0.981189 29 43 1122 3 0.988583 29 43 49 1123 5 0.982790 36 42 43 49 53 1124 4 0.992358 29 36 43 49 1125 1 0.994853 43 1126 1 0.997432 43 1127 1 0.997553 43 1128 1 0.997192 43 1129 1 0.995445 43 1130 1 0.995201 43 1131 1 0.995271 43 1132 1 0.995707 44 1133 1 0.996805 44 1134 3 0.986431 39 44 50 1135 4 0.997500 39 44 50 51 1136 6 0.985803 34 39 44 46 51 56 1137 4 0.981840 39 44 50 51 1138 4 0.981808 39 44 50 51 1139 3 0.992871 39 44 50 1140 5 0.987232 39 40 44 50 51 1141 5 0.987223 39 40 44 50 51 1142 3 0.988329 39 44 50 1143 4 0.983594 39 40 44 50 1144 4 0.983601 39 40 44 50 1145 4 0.986564 39 44 45 50 1146 1 0.991582 44 1147 1 0.997424 44 1148 1 0.996629 44 1149 1 0.991584 44 1150 1 0.993879 44 1151 4 0.988325 39 44 46 50 1152 2 0.981144 34 44 1153 2 0.981685 39 44 1154 4 0.988356 39 44 46 50 1155 3 0.990543 39 44 50 1156 1 0.988993 44 1157 1 0.994360 44 1158 1 0.996596 44 1159 1 0.995124 44 1160 1 0.989221 44 1161 1 0.990441 44 1162 1 0.988407 44 1163 2 0.986586 39 45 1164 3 0.985999 34 39 45 1165 4 0.984200 31 38 39 45 1166 2 0.993655 39 45 1167 2 0.993651 39 45 1168 1 0.981460 45 1169 1 0.994716 46 1170 1 0.996088 46 1171 3 0.982029 40 46 50 1172 4 0.997139 40 46 50 52 1173 7 0.980237 29 31 40 44 46 50 52 1174 4 0.991320 39 40 46 50 1175 4 0.991319 39 40 46 50 1176 3 0.989352 40 46 52 1177 4 0.983282 39 40 46 50 1178 4 0.983264 39 40 46 50 1179 4 0.987452 40 46 50 52 1180 7 0.983812 27 29 40 44 46 50 56 1181 7 0.983834 28 29 40 44 46 50 56 1182 6 0.981099 34 39 40 46 50 52 1183 1 0.993978 46 1184 1 0.995633 46 1185 1 0.987136 46 1186 1 0.993973 46 1187 1 0.987287 46 1188 3 0.985564 40 46 50 1189 3 0.991526 40 46 50 1190 5 0.992235 34 40 44 46 50 1191 3 0.985568 40 46 50 1192 4 0.982827 34 40 46 50 1193 1 0.989444 46 1194 1 0.989754 46 1195 1 0.991785 46 1196 1 0.995903 46 1197 1 0.985007 46 1198 1 0.985229 46 1199 1 0.985794 46 1200 1 0.995707 47 1201 1 0.996805 47 1202 3 0.986431 42 47 53 1203 4 0.997500 42 47 53 54 1204 6 0.985803 36 42 47 49 54 57 1205 4 0.981843 42 47 53 54 1206 4 0.981807 42 47 53 54 1207 3 0.992883 42 47 53 1208 5 0.987230 42 43 47 53 54 1209 5 0.987221 42 43 47 53 54 1210 3 0.988393 42 47 53 1211 4 0.983591 42 43 47 53 1212 4 0.983599 42 43 47 53 1213 4 0.986606 42 47 48 53 1214 1 0.991588 47 1215 1 0.997419 47 1216 1 0.996632 47 1217 1 0.991590 47 1218 1 0.993870 47 1219 4 0.988306 42 47 49 53 1220 2 0.981043 36 47 1221 2 0.981662 42 47 1222 4 0.988334 42 47 49 53 1223 3 0.990545 42 47 53 1224 1 0.989044 47 1225 1 0.994325 47 1226 1 0.996614 47 1227 1 0.995152 47 1228 1 0.989165 47 1229 1 0.990489 47 1230 1 0.988352 47 1231 2 0.986585 42 48 1232 3 0.985999 36 42 48 1233 4 0.984199 32 41 42 48 1234 2 0.993658 42 48 1235 2 0.993652 42 48 1236 1 0.981448 48 1237 1 0.994716 49 1238 1 0.996088 49 1239 3 0.982028 43 49 53 1240 4 0.997138 43 49 53 55 1241 7 0.980231 29 32 43 47 49 53 55 1242 4 0.991315 42 43 49 53 1243 4 0.991315 42 43 49 53 1244 3 0.989388 43 49 55 1245 4 0.983259 42 43 49 53 1246 4 0.983245 42 43 49 53 1247 4 0.987458 43 49 53 55 1248 7 0.983759 28 29 43 47 49 53 57 1249 7 0.983789 27 29 43 47 49 53 57 1250 6 0.981140 36 42 43 49 53 55 1251 1 0.993967 49 1252 1 0.995637 49 1253 1 0.987149 49 1254 1 0.993959 49 1255 1 0.987294 49 1256 3 0.985539 43 49 53 1257 3 0.991521 43 49 53 1258 5 0.992245 36 43 47 49 53 1259 3 0.985534 43 49 53 1260 4 0.982861 36 43 49 53 1261 1 0.989482 49 1262 1 0.989700 49 1263 1 0.991810 49 1264 1 0.995899 49 1265 1 0.984988 49 1266 1 0.985298 49 1267 1 0.985738 49 1268 1 0.995558 50 1269 1 0.996711 50 1270 3 0.985394 44 46 50 1271 4 0.997695 44 46 50 56 1272 7 0.987811 34 39 40 44 50 52 56 1273 4 0.990613 34 44 46 50 1274 4 0.990623 34 44 46 50 1275 3 0.987247 44 50 56 1276 5 0.983743 34 44 46 50 56 1277 5 0.983724 34 44 46 50 56 1278 4 0.991938 44 46 50 56 1279 5 0.989220 34 40 44 46 50 1280 5 0.989226 34 40 44 46 50 1281 6 0.984302 39 40 46 50 51 56 1282 1 0.992038 50 1283 1 0.998432 50 1284 1 0.995681 50 1285 1 0.992025 50 1286 1 0.995762 50 1287 4 0.990229 39 44 46 50 1288 2 0.985769 46 50 1289 3 0.982633 39 46 50 1290 4 0.990210 39 44 46 50 1291 3 0.986315 44 46 50 1292 1 0.987896 50 1293 1 0.992477 50 1294 1 0.994960 50 1295 1 0.992117 50 1296 1 0.995310 50 1297 1 0.990724 50 1298 1 0.992776 50 1299 2 0.987194 44 51 1300 3 0.988327 39 44 51 1301 2 0.985015 44 51 1302 2 0.995883 44 51 1303 2 0.995874 44 51 1304 2 0.996309 44 51 1305 2 0.984981 46 52 1306 3 0.986818 40 46 52 1307 5 0.982370 26 29 46 50 52 1308 2 0.992857 46 52 1309 2 0.992852 46 52 1310 1 0.982275 52 1311 1 0.995558 53 1312 1 0.996711 53 1313 3 0.985394 47 49 53 1314 4 0.997695 47 49 53 57 1315 7 0.987811 36 42 43 47 53 55 57 1316 4 0.990622 36 47 49 53 1317 4 0.990630 36 47 49 53 1318 3 0.987316 47 53 57 1319 5 0.983746 36 47 49 53 57 1320 5 0.983726 36 47 49 53 57 1321 4 0.991933 47 49 53 57 1322 5 0.989224 36 43 47 49 53 1323 5 0.989229 36 43 47 49 53 1324 6 0.984327 42 43 49 53 54 57 1325 1 0.992044 53 1326 1 0.998431 53 1327 1 0.995671 53 1328 1 0.992033 53 1329 1 0.995758 53 1330 4 0.990215 42 47 49 53 1331 2 0.985725 49 53 1332 3 0.982611 42 49 53 1333 4 0.990199 42 47 49 53 1334 3 0.986299 47 49 53 1335 1 0.987937 53 1336 1 0.992433 53 1337 1 0.994968 53 1338 1 0.992125 53 1339 1 0.995289 53 1340 1 0.990764 53 1341 1 0.992746 53 1342 2 0.987194 47 54 1343 3 0.988327 42 47 54 1344 2 0.985015 47 54 1345 2 0.995885 47 54 1346 2 0.995875 47 54 1347 2 0.996306 47 54 1348 2 0.984980 49 55 1349 3 0.986814 43 49 55 1350 5 0.982346 26 29 49 53 55 1351 2 0.992855 49 55 1352 2 0.992850 49 55 1353 1 0.982272 55 1354 2 0.987398 50 56 1355 3 0.986999 46 50 56 1356 2 0.984316 50 56 1357 2 0.994780 50 56 1358 2 0.994770 50 56 1359 2 0.997698 50 56 1360 2 0.987398 53 57 1361 3 0.986998 49 53 57 1362 2 0.984316 53 57 1363 2 0.994777 53 57 1364 2 0.994768 53 57 1365 2 0.997703 53 57 1366 2 0.987247 37 58 1367 3 0.988381 35 37 58 1368 2 0.984588 37 58 1369 2 0.994408 37 58 1370 2 0.994404 37 58 1371 1 0.983516 58 1372 2 0.987247 3 59 1373 3 0.988381 3 4 59 1374 2 0.984588 3 59 1375 2 0.994404 3 59 1376 2 0.994408 3 59 1377 1 0.983516 59 CPU time [min]: 0.280 Wall time [min]: 0.141 Dimensions of the occupied LMO domains: Minimum / Average / Maximum Number of atoms in domain: 9 20.2 34 Number of atomic orbitals: 204 546.2 1063 Number of strong pairs: 0 (0.0%) 48.09 MB memory is used for domain independent quantities Calculating the contribution of occupied LMOs... using local fitting domains MO: 1 Extended domain construction for local excited state calculation... The selected important local MOs: #: 85 3 2 26 20 21 23 27 25 24 22 1 71 33 70 31 73 30 72 32 89 18 16 88 7 6 5 9 69 75 74 68 52 11 55 54 4 8 42 61 86 40 63 87 41 62 85 43 60 84 13 34 56 64 83 14 36 58 65 82 12 37 59 66 80 15 35 57 67 81 10 29 39 45 78 28 38 47 53 79 17 46 77 19 44 76 The selected important PAOs: #: 770 727 732 1104 649 1036 680 737 1103 648 1035 679 722 1121 697 666 1053 652 1038 1106 1107 682 683 1039 651 725 655 1041 685 1110 1109 686 1042 654 716 455 894 279 953 956 276 891 458 719 619 752 558 342 1192 1260 1055 665 1052 696 699 1123 668 1120 628 761 1114 659 690 1046 1040 653 684 1108 604 1349 1306 419 941 443 264 879 1179 545 329 1247 605 1307 1350 420 1043 656 687 1111 783 94 218 814 792 227 103 823 635 768 1244 542 326 1176 1189 555 339 1257 755 622 944 267 446 882 1101 646 1033 677 1190 340 1258 556 758 625 269 945 883 447 1116 884 448 692 661 1048 946 268 1102 647 1034 678 1092 486 307 1089 310 1024 489 1021 1256 1259 341 554 539 1241 1173 323 338 557 1191 1188 1232 530 382 1164 747 266 942 444 881 553 337 1255 1187 880 445 943 265 750 617 669 700 708 709 710 711 712 713 714 715 717 718 720 721 723 724 726 728 729 730 731 733 734 735 736 738 739 740 741 742 743 744 745 746 1105 1112 1113 1115 1117 1118 1119 1122 1124 1125 1126 1127 1128 1129 1130 1131 650 657 658 660 662 663 664 667 670 671 672 673 674 675 676 1037 1044 1045 1047 1049 1050 1051 1054 1056 1057 1058 1059 1060 1061 1062 1063 681 688 689 691 693 694 695 698 701 702 703 704 705 706 707 436 437 438 439 440 441 442 449 450 451 452 453 454 456 457 459 460 461 462 463 464 465 466 872 873 874 875 876 877 878 885 886 887 888 889 890 892 893 895 896 897 898 899 900 901 902 257 258 259 260 261 262 263 270 271 272 273 274 275 277 278 280 281 282 283 284 285 286 287 934 935 936 937 938 939 940 947 948 949 950 951 952 954 955 957 958 959 960 961 962 963 964 615 616 618 620 621 623 624 626 627 629 630 631 632 633 634 636 637 638 639 640 641 642 643 644 645 748 749 751 753 754 756 757 759 760 762 763 764 765 766 767 769 770 771 772 773 774 775 776 777 778 535 536 537 538 540 541 543 544 546 547 548 549 550 551 552 559 560 561 562 563 564 565 319 320 321 322 324 325 327 328 330 331 332 333 334 335 336 343 344 345 346 347 348 349 1169 1170 1171 1172 1174 1175 1177 1178 1180 1181 1182 1183 1184 1185 1186 1193 1194 1195 1196 1197 1198 1199 1237 1238 1239 1240 1242 1243 1245 1246 1248 1249 1250 1251 1252 1253 1254 1261 1262 1263 1264 1265 1266 1267 603 606 607 608 1348 1351 1352 1353 1305 1308 1309 1310 418 421 422 423 779 780 781 782 784 785 786 787 788 789 790 791 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 90 91 92 93 95 96 97 98 99 100 101 102 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 214 215 216 217 219 220 221 222 223 224 225 226 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 810 811 812 813 815 816 817 818 819 820 821 822 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1090 1091 1093 1094 1095 1096 1097 1098 1099 1100 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 487 488 490 491 492 493 494 495 496 497 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 308 309 311 312 313 314 315 316 317 318 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1022 1023 1025 1026 1027 1028 1029 1030 1031 1032 1231 1233 1234 1235 1236 529 531 532 533 534 381 383 384 385 386 1163 1165 1166 1167 1168 The selected additional local MOs: #: 4 51 49 50 48 The selected additional PAOs: #: 434 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 The selected atoms in the ED: #: 59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 The selected atoms in the fitting domain #: 59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 CPU time [min]: 0.291 Wall time [min]: 0.147 Dimensions of the extended domain: Number of atoms in domain: 59 ( 100.00 %) Number of atomic orbitals: 1288 ( 100.00 %) Number of fitting functions: 3209 ( 100.00 %) Fatal error in drpa. Program will stop. ************************ 2025-02-17 09:14:17 ************************* Error at the termination of mrcc. **********************************************************************