********************************************************************** 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 ************************ 2025-02-17 17:43:23 ************************* 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=0.985 bpcompv=0.98 bpdfo=0.985 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=5 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=1 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=0 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 ************************ 2025-02-17 17:43:24 ************************* 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]: 0.038 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]: 0.020 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]: 0.045 Calculation of nuclear attraction integrals... CPU time [min]: 0.025 Wall time [min]: 0.046 Calculation of core potential integrals... CPU time [min]: 0.115 Wall time [min]: 0.133 Calculation of prescreening integrals... CPU time [min]: 0.226 Wall time [min]: 0.188 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]: 0.228 Wall time [min]: 0.189 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]: 0.239 Wall time [min]: 0.195 ************************ 2025-02-17 17:43:35 ************************* 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]: 2.604 Wall time [min]: 1.311 Fitting and assembly step of exchange... CPU time [min]: 3.213 Wall time [min]: 1.615 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 3.462 Wall time [min]: 1.740 RMS of [F,P]: 0.04360159670294 RMS of difference density: 0.16854307171655 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]: 3.474 Wall time [min]: 1.746 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]: 6.192 Wall time [min]: 3.105 Fitting and assembly step of exchange... CPU time [min]: 6.802 Wall time [min]: 3.409 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 7.049 Wall time [min]: 3.533 RMS of [F,P]: 0.01612121745550 RMS of difference density: 0.57991561206263 Gap [au]: 0.00037084 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1525.0328503678301786 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 7.063 Wall time [min]: 3.540 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]: 9.788 Wall time [min]: 4.903 Fitting and assembly step of exchange... CPU time [min]: 10.397 Wall time [min]: 5.207 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]: 10.645 Wall time [min]: 5.331 RMS of [F,P]: 0.02579196617725 RMS of difference density: 0.57374706150800 Gap [au]: 0.00007289 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1267.3656835348065215 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 10.659 Wall time [min]: 5.338 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]: 13.374 Wall time [min]: 6.696 Fitting and assembly step of exchange... CPU time [min]: 13.983 Wall time [min]: 7.000 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]: 14.231 Wall time [min]: 7.124 RMS of [F,P]: 0.00881594457599 RMS of difference density: 0.00680568035993 Gap [au]: 0.00440101 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1547.5340288455990958 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 14.245 Wall time [min]: 7.131 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]: 16.959 Wall time [min]: 8.488 Fitting and assembly step of exchange... CPU time [min]: 17.568 Wall time [min]: 8.793 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 17.816 Wall time [min]: 8.917 RMS of [F,P]: 0.00505682339477 RMS of difference density: 0.00622119612177 Gap [au]: 0.02351135 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1564.5702344105284283 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 17.830 Wall time [min]: 8.924 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]: 20.544 Wall time [min]: 10.281 Fitting and assembly step of exchange... CPU time [min]: 21.153 Wall time [min]: 10.585 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 21.402 Wall time [min]: 10.709 RMS of [F,P]: 0.00094822733141 RMS of difference density: 0.00097865642898 Gap [au]: 0.26741944 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1569.6160678349624504 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 21.416 Wall time [min]: 10.717 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]: 24.128 Wall time [min]: 12.073 Fitting and assembly step of exchange... CPU time [min]: 24.738 Wall time [min]: 12.377 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]: 24.986 Wall time [min]: 12.502 RMS of [F,P]: 0.00049092399166 RMS of difference density: 0.00057734863444 Gap [au]: 0.30911534 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1569.7900043658664799 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 24.998 Wall time [min]: 12.508 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]: 27.711 Wall time [min]: 13.864 Fitting and assembly step of exchange... CPU time [min]: 28.320 Wall time [min]: 14.169 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 28.569 Wall time [min]: 14.293 RMS of [F,P]: 0.00021196885287 RMS of difference density: 0.00029776092022 Gap [au]: 0.33592935 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1569.8617900929566531 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 28.581 Wall time [min]: 14.299 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]: 31.295 Wall time [min]: 15.656 Fitting and assembly step of exchange... CPU time [min]: 31.904 Wall time [min]: 15.961 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 32.152 Wall time [min]: 16.085 RMS of [F,P]: 0.00006082458352 RMS of difference density: 0.00009158716283 Gap [au]: 0.34189044 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1569.8782796624109324 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 32.164 Wall time [min]: 16.091 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]: 34.878 Wall time [min]: 17.448 Fitting and assembly step of exchange... CPU time [min]: 35.487 Wall time [min]: 17.752 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]: 35.735 Wall time [min]: 17.876 RMS of [F,P]: 0.00003248321942 RMS of difference density: 0.00005809130947 Gap [au]: 0.34268789 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1569.8801411456242931 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 35.748 Wall time [min]: 17.882 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]: 38.460 Wall time [min]: 19.239 Fitting and assembly step of exchange... CPU time [min]: 39.070 Wall time [min]: 19.543 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 39.318 Wall time [min]: 19.668 RMS of [F,P]: 0.00001543906501 RMS of difference density: 0.00003760925790 Gap [au]: 0.34366711 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1569.8806484262768208 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 39.330 Wall time [min]: 19.674 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]: 42.043 Wall time [min]: 21.030 Fitting and assembly step of exchange... CPU time [min]: 42.652 Wall time [min]: 21.335 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]: 42.901 Wall time [min]: 21.459 RMS of [F,P]: 0.00000714826178 RMS of difference density: 0.00001324522034 Gap [au]: 0.34382281 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1569.8808415208004590 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 42.913 Wall time [min]: 21.465 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]: 45.626 Wall time [min]: 22.822 Fitting and assembly step of exchange... CPU time [min]: 46.235 Wall time [min]: 23.126 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]: 46.483 Wall time [min]: 23.250 RMS of [F,P]: 0.00000369083693 RMS of difference density: 0.00000852187689 Gap [au]: 0.34379178 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1569.8808761006384884 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 46.495 Wall time [min]: 23.256 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]: 49.209 Wall time [min]: 24.613 Fitting and assembly step of exchange... CPU time [min]: 49.818 Wall time [min]: 24.918 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 50.066 Wall time [min]: 25.042 RMS of [F,P]: 0.00000185041129 RMS of difference density: 0.00000434237667 Gap [au]: 0.34376860 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1569.8808898534571199 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 50.079 Wall time [min]: 25.048 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]: 52.840 Wall time [min]: 26.428 Fitting and assembly step of exchange... CPU time [min]: 53.449 Wall time [min]: 26.733 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]: 53.698 Wall time [min]: 26.858 RMS of [F,P]: 0.00000096345781 RMS of difference density: 0.00000258124548 Gap [au]: 0.34368784 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1569.8808933080654242 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 53.710 Wall time [min]: 26.864 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]: 56.471 Wall time [min]: 28.244 Fitting and assembly step of exchange... CPU time [min]: 57.080 Wall time [min]: 28.549 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]: 57.330 Wall time [min]: 28.674 RMS of [F,P]: 0.00000035866046 RMS of difference density: 0.00000069042566 Gap [au]: 0.34368280 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1569.8808941496154148 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 57.342 Wall time [min]: 28.680 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]: 60.103 Wall time [min]: 30.060 Fitting and assembly step of exchange... CPU time [min]: 60.712 Wall time [min]: 30.365 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]: 60.961 Wall time [min]: 30.489 RMS of [F,P]: 0.00000019423714 RMS of difference density: 0.00000031422251 Gap [au]: 0.34369066 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1569.8808942218856828 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 60.974 Wall time [min]: 30.495 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]: 63.734 Wall time [min]: 31.876 Fitting and assembly step of exchange... CPU time [min]: 64.343 Wall time [min]: 32.180 Second step of Coulomb... 1% done. 12% done. 23% done. 34% done. 45% done. 56% done. 67% done. 78% done. 89% done. 100% done. CPU time [min]: 64.593 Wall time [min]: 32.305 RMS of [F,P]: 0.00000009613970 RMS of difference density: 0.00000022039613 Gap [au]: 0.34369509 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1569.8808942452851625 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 64.605 Wall time [min]: 32.311 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]: 67.365 Wall time [min]: 33.691 Fitting and assembly step of exchange... CPU time [min]: 67.975 Wall time [min]: 33.996 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]: 68.224 Wall time [min]: 34.121 RMS of [F,P]: 0.00000005157849 RMS of difference density: 0.00000009783958 Gap [au]: 0.34369684 ALPHA OCC: 129 BETA OCC: 129 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1569.8808942541945726 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 129 FINAL BETA OCC: 129 ***FINAL HARTREE-FOCK ENERGY: -1569.8808942541945726 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2025-02-17 18:17:46 ************************* Executing orbloc... Allocation of 100.0 Gbytes of memory... Localization of occupied orbitals... Localization type: Boys Localization algorithm: Jacobi Step Convergence 1 28.610476878884 2 8.488596553746 3 0.595038280700 4 0.101799017774 5 0.072360520954 6 0.154804921682 7 0.046201148050 8 0.014636497948 9 0.005410786324 10 0.001952506887 11 0.000697820614 12 0.000249582884 13 0.000089508195 14 0.000032260932 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 ************************ 2025-02-17 18:17:49 ************************* 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]: 0.114 Wall time [min]: 0.059 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]: 0.116 Wall time [min]: 0.060 Cholesky decomposition of the two-center matrix... Reciprocal of the condition number: 0.208659E-05 CPU time [min]: 0.126 Wall time [min]: 0.065 ************************ 2025-02-17 18:17:53 ************************* Executing drpa... Three-index integral transformation Allocation of 100.0 Gbytes of memory... Corrupted file VARS! Variable localex is missing! Please run integ first! Fatal error in drpa. Program will stop. ************************ 2025-02-17 18:17:53 ************************* Error at the termination of mrcc. **********************************************************************