********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2021-11-25 15:06:53 ************************* Executing minp... Reading input from MINP... Input file: # energy scftype=uks dft=lda dens=0 ccprog=mrcc dfbasis_scf=none dfbasis_cor=none scfiguess=sad symm=b2 basis_sm=sto-3g scfmaxit=500 scfdamp=on scflshift=off calc=ccsd(t) core=corr ccmaxit=300 mem=100000MB basis=sto-3g charge=0 mult=2 unit=angs geom=xyz 2 O 0.000000 0.000000 -0.716295 F 0.000000 0.000000 0.636707 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=sto-3g basis_sm=sto-3g basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd(t) ccmaxit=300 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=lda dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=100000mb molden=on mpitasks=1 mulmet=0 mult=2 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=off optalg= optmaxit=50 optetol=1e-6 optex= 0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=semicanonical scfalg=auto scfdamp=0.70 scfdiis=on scfdiis_end=500 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=500 scftype=uhf scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm=b2 talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2021-11-25 15:06:54 ************************* Executing integ... Allocation of 97.7 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 17 Number of core electrons: 4 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 -1.35360138 15.994915 8 2 F 0.00000000 0.00000000 1.20320185 18.998403 9 This molecule is linear. Rotational constants [cm-1]: 1.060439056258 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 -1.38812727 2 F 0.00000000 0.00000000 1.16867596 Nuclear repulsion energy [au]: 28.160164706512 Basis set information: Maximum angular momentum: p Maximum number of contracted Gaussians: 2 Maximum number of primitive Gaussians: 6 Spherical harmonic GTOs are used. 1 O sto-3g [ 6s 3p | 2s 1p ] 2 F sto-3g [ 6s 3p | 2s 1p ] Total number of basis functions: 10 Generating atomic densities for the SCF calculation... CPU time [min]: 0.040 Wall time [min]: 0.068 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 6 B1 2 B2 2 A2 0 Density functional: Slater-Dirac exchange (LDA) Constructing integration grid for DFT... Angular integration grid: adaptive 590-point Lebedev quadrature Radial integration grid: Log3 quadrature Total number of grid points: 16540 CPU time [min]: 0.090 Wall time [min]: 0.075 Calculation of overlap integrals... CPU time [min]: 0.098 Wall time [min]: 0.076 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.530689E+00 CPU time [min]: 0.105 Wall time [min]: 0.076 Calculation of kinetic energy integrals... CPU time [min]: 0.106 Wall time [min]: 0.077 Calculation of nuclear attraction integrals... CPU time [min]: 0.106 Wall time [min]: 0.077 Calculation of prescreening integrals... CPU time [min]: 0.107 Wall time [min]: 0.077 Calculation of two-electron integrals... 8% done. 26% done. 100% done. CPU time [min]: 0.113 Wall time [min]: 0.077 ************************ 2021-11-25 15:06:59 ************************* Executing scf... Allocation of 97.7 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.004 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660741577610 CPU time [min]: 0.011 Wall time [min]: 0.008 RMS of alpha difference density: 0.03763432522745 RMS of beta difference density: 0.03534628759068 Gap [au]: 0.00115120 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 1 IS -169.7938709249092426 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.022 Wall time [min]: 0.009 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.645063704442 CPU time [min]: 0.051 Wall time [min]: 0.013 RMS of [F,P]: 0.15242421198483 RMS of alpha difference density: 0.01884686307218 RMS of beta difference density: 0.01764763517067 Gap [au]: 0.01045911 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 2 IS -169.9283437186474828 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.068 Wall time [min]: 0.014 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.643376276056 CPU time [min]: 0.090 Wall time [min]: 0.018 RMS of [F,P]: 0.10715229846503 RMS of alpha difference density: 0.00831760473853 RMS of beta difference density: 0.00832469098571 Gap [au]: 0.00126985 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 3 IS -169.9790993391993936 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.098 Wall time [min]: 0.019 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.647131209687 CPU time [min]: 0.133 Wall time [min]: 0.023 RMS of [F,P]: 0.07640930967106 RMS of alpha difference density: 0.00739424446887 RMS of beta difference density: 0.00658178074222 Gap [au]: 0.00681754 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 4 IS -169.9968280897434738 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.146 Wall time [min]: 0.024 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.646040450009 CPU time [min]: 0.172 Wall time [min]: 0.028 RMS of [F,P]: 0.05435405254365 RMS of alpha difference density: 0.00499052418033 RMS of beta difference density: 0.00492385769726 Gap [au]: 0.00237471 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 5 IS -170.0077325229340204 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.187 Wall time [min]: 0.029 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648294805923 CPU time [min]: 0.211 Wall time [min]: 0.033 RMS of [F,P]: 0.03913297357173 RMS of alpha difference density: 0.00338384532686 RMS of beta difference density: 0.00328249930618 Gap [au]: 0.00272209 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 6 IS -170.0129030674391402 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.224 Wall time [min]: 0.034 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649641341187 CPU time [min]: 0.251 Wall time [min]: 0.038 RMS of [F,P]: 0.02884418133030 RMS of alpha difference density: 0.00247467718406 RMS of beta difference density: 0.00240182240407 Gap [au]: 0.00271744 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 7 IS -170.0154508851455262 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.259 Wall time [min]: 0.039 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.650695529355 CPU time [min]: 0.290 Wall time [min]: 0.042 RMS of [F,P]: 0.02203186157618 RMS of alpha difference density: 0.00179370179060 RMS of beta difference density: 0.00176577613849 Gap [au]: 0.00251658 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 8 IS -170.0167491802989161 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.301 Wall time [min]: 0.043 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.651659680546 CPU time [min]: 0.330 Wall time [min]: 0.047 RMS of [F,P]: 0.01782758993604 RMS of alpha difference density: 0.00273265698506 RMS of beta difference density: 0.01304151070253 Gap [au]: 0.00087494 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 9 IS -170.0173318568266154 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.341 Wall time [min]: 0.048 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.643667010136 CPU time [min]: 0.370 Wall time [min]: 0.052 RMS of [F,P]: 0.01238269458681 RMS of alpha difference density: 0.00180295922679 RMS of beta difference density: 0.00163424140147 Gap [au]: 0.00317588 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 10 IS -170.0232717623230201 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.376 Wall time [min]: 0.053 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.645564930918 CPU time [min]: 0.409 Wall time [min]: 0.056 RMS of [F,P]: 0.01167001746180 RMS of alpha difference density: 0.00166995283693 RMS of beta difference density: 0.00125584914208 Gap [au]: 0.00329121 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 11 IS -170.0230008580708443 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.419 Wall time [min]: 0.057 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.647189179086 CPU time [min]: 0.449 Wall time [min]: 0.061 RMS of [F,P]: 0.01193978212744 RMS of alpha difference density: 0.00105587764266 RMS of beta difference density: 0.00086424535414 Gap [au]: 0.00327829 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 12 IS -170.0225357034862554 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.457 Wall time [min]: 0.062 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648275120973 CPU time [min]: 0.491 Wall time [min]: 0.066 RMS of [F,P]: 0.01234985001183 RMS of alpha difference density: 0.00054543344193 RMS of beta difference density: 0.00054326828124 Gap [au]: 0.00323218 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 13 IS -170.0221383252062708 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.501 Wall time [min]: 0.067 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.648898321190 CPU time [min]: 0.531 Wall time [min]: 0.071 RMS of [F,P]: 0.01261297607588 RMS of alpha difference density: 0.00040662365284 RMS of beta difference density: 0.00038733240958 Gap [au]: 0.00323319 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 14 IS -170.0218950308788521 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.542 Wall time [min]: 0.072 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649354569514 CPU time [min]: 0.570 Wall time [min]: 0.075 RMS of [F,P]: 0.01286494464004 RMS of alpha difference density: 0.00014436785532 RMS of beta difference density: 0.00023658394389 Gap [au]: 0.00323317 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 15 IS -170.0216988460366565 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.579 Wall time [min]: 0.076 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649570229707 CPU time [min]: 0.610 Wall time [min]: 0.080 RMS of [F,P]: 0.01295659809097 RMS of alpha difference density: 0.00019617028965 RMS of beta difference density: 0.00019342114322 Gap [au]: 0.00323429 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 16 IS -170.0216154128256107 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.621 Wall time [min]: 0.081 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649794868538 CPU time [min]: 0.649 Wall time [min]: 0.084 RMS of [F,P]: 0.01310445480980 RMS of alpha difference density: 0.00013887912719 RMS of beta difference density: 0.00013403606295 Gap [au]: 0.00322751 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 17 IS -170.0215118929999960 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.656 Wall time [min]: 0.085 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.649952071689 CPU time [min]: 0.689 Wall time [min]: 0.089 RMS of [F,P]: 0.01321256627475 RMS of alpha difference density: 0.00039821406329 RMS of beta difference density: 0.00013571746147 Gap [au]: 0.00318144 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 18 IS -170.0214379264123750 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.696 Wall time [min]: 0.089 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.650238497667 CPU time [min]: 0.729 Wall time [min]: 0.093 RMS of [F,P]: 0.01348138838058 RMS of alpha difference density: 0.00220036141815 RMS of beta difference density: 0.00020443811713 Gap [au]: 0.00047269 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 19 IS -170.0212728678832264 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.741 Wall time [min]: 0.094 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.651300181105 CPU time [min]: 0.768 Wall time [min]: 0.098 RMS of [F,P]: 0.01466263897476 RMS of alpha difference density: 0.00397305976669 RMS of beta difference density: 0.00039878892554 Gap [au]: 0.00082859 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 20 IS -170.0205235734539997 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.775 Wall time [min]: 0.099 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.653548883761 CPU time [min]: 0.808 Wall time [min]: 0.102 RMS of [F,P]: 0.01711511520978 RMS of alpha difference density: 0.00262695540255 RMS of beta difference density: 0.00019907468532 Gap [au]: 0.00081627 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 21 IS -170.0187080719651931 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.815 Wall time [min]: 0.103 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.655028634610 CPU time [min]: 0.847 Wall time [min]: 0.107 RMS of [F,P]: 0.01873470865895 RMS of alpha difference density: 0.00188401868741 RMS of beta difference density: 0.00010723974775 Gap [au]: 0.00082759 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 22 IS -170.0173155721718103 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.855 Wall time [min]: 0.107 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.656082648818 CPU time [min]: 0.887 Wall time [min]: 0.111 RMS of [F,P]: 0.01988801673162 RMS of alpha difference density: 0.00144088150888 RMS of beta difference density: 0.00006319731255 Gap [au]: 0.00084723 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 23 IS -170.0162300483162596 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 0.894 Wall time [min]: 0.112 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.656887363293 CPU time [min]: 0.926 Wall time [min]: 0.115 RMS of [F,P]: 0.02076642874886 RMS of alpha difference density: 0.00116974156319 RMS of beta difference density: 0.00003961122421 Gap [au]: 0.00087109 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 24 IS -170.0153506111472836 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 0.956 Wall time [min]: 0.118 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.657543875436 CPU time [min]: 0.966 Wall time [min]: 0.122 RMS of [F,P]: 0.02147983077732 RMS of alpha difference density: 0.00100713531855 RMS of beta difference density: 0.00002512545259 Gap [au]: 0.00089809 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 25 IS -170.0146026930662231 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 0.979 Wall time [min]: 0.123 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.658115318585 CPU time [min]: 1.005 Wall time [min]: 0.127 RMS of [F,P]: 0.02209671110861 RMS of alpha difference density: 0.00091768795877 RMS of beta difference density: 0.00001598885837 Gap [au]: 0.00092820 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 26 IS -170.0139314597030307 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 1.017 Wall time [min]: 0.128 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.658643720022 CPU time [min]: 1.045 Wall time [min]: 0.132 RMS of [F,P]: 0.02266249802396 RMS of alpha difference density: 0.00088016296703 RMS of beta difference density: 0.00001245049230 Gap [au]: 0.00096173 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 27 IS -170.0132956735175185 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 1.053 Wall time [min]: 0.132 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.659158589251 CPU time [min]: 1.084 Wall time [min]: 0.136 RMS of [F,P]: 0.02320890775956 RMS of alpha difference density: 0.00088049605640 RMS of beta difference density: 0.00001443954697 Gap [au]: 0.00099909 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 28 IS -170.0126632046134603 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 1.099 Wall time [min]: 0.137 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.659681259632 CPU time [min]: 1.124 Wall time [min]: 0.141 RMS of [F,P]: 0.02375868127659 RMS of alpha difference density: 0.00090686205267 RMS of beta difference density: 0.00001873959255 Gap [au]: 0.00104030 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 29 IS -170.0120083945111844 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 1.145 Wall time [min]: 0.143 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660226158209 CPU time [min]: 1.163 Wall time [min]: 0.147 RMS of [F,P]: 0.02432707139818 RMS of alpha difference density: 0.00094307332290 RMS of beta difference density: 0.00002346843736 Gap [au]: 0.00108411 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 30 IS -170.0113118312459619 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 1.173 Wall time [min]: 0.147 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.660797876359 CPU time [min]: 1.207 Wall time [min]: 0.152 RMS of [F,P]: 0.02491907145198 RMS of alpha difference density: 0.00095944667415 RMS of beta difference density: 0.00002869579046 Gap [au]: 0.00112618 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 31 IS -170.0105650719383448 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 1.241 Wall time [min]: 0.158 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.661382473745 CPU time [min]: 1.247 Wall time [min]: 0.162 RMS of [F,P]: 0.02552095012281 RMS of alpha difference density: 0.00090506786852 RMS of beta difference density: 0.00003534116625 Gap [au]: 0.00115705 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 32 IS -170.0097835605335490 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 1.264 Wall time [min]: 0.163 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.661934079535 CPU time [min]: 1.286 Wall time [min]: 0.167 RMS of [F,P]: 0.02608718614235 RMS of alpha difference density: 0.00074306540809 RMS of beta difference density: 0.00004268764604 Gap [au]: 0.00116695 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 33 IS -170.0090278570244777 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 1.295 Wall time [min]: 0.168 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662385035618 CPU time [min]: 1.326 Wall time [min]: 0.172 RMS of [F,P]: 0.02655047827120 RMS of alpha difference density: 0.00052729466969 RMS of beta difference density: 0.00004651950821 Gap [au]: 0.00115965 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 34 IS -170.0083949096052152 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 1.337 Wall time [min]: 0.172 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662704906664 CPU time [min]: 1.365 Wall time [min]: 0.176 RMS of [F,P]: 0.02687970150430 RMS of alpha difference density: 0.00034910780776 RMS of beta difference density: 0.00004625731252 Gap [au]: 0.00114825 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 35 IS -170.0079371393073870 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 1.372 Wall time [min]: 0.177 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.662921184965 CPU time [min]: 1.405 Wall time [min]: 0.181 RMS of [F,P]: 0.02710111853152 RMS of alpha difference density: 0.00022845633136 RMS of beta difference density: 0.00004521550277 Gap [au]: 0.00113861 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 36 IS -170.0076253104745376 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 1.413 Wall time [min]: 0.181 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663070169833 CPU time [min]: 1.445 Wall time [min]: 0.185 RMS of [F,P]: 0.02725102615891 RMS of alpha difference density: 0.00014849889340 RMS of beta difference density: 0.00004391449505 Gap [au]: 0.00113103 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 37 IS -170.0074120759297216 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 1.456 Wall time [min]: 0.186 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663174966269 CPU time [min]: 1.484 Wall time [min]: 0.190 RMS of [F,P]: 0.02735356312320 RMS of alpha difference density: 0.00009492752147 RMS of beta difference density: 0.00004164459294 Gap [au]: 0.00112506 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 38 IS -170.0072649837482857 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 1.493 Wall time [min]: 0.191 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663249360643 CPU time [min]: 1.524 Wall time [min]: 0.194 RMS of [F,P]: 0.02742371721435 RMS of alpha difference density: 0.00005909517371 RMS of beta difference density: 0.00003832534437 Gap [au]: 0.00112036 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 39 IS -170.0071635621301311 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 1.530 Wall time [min]: 0.195 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663302298346 CPU time [min]: 1.563 Wall time [min]: 0.199 RMS of [F,P]: 0.02747141367122 RMS of alpha difference density: 0.00003547420977 RMS of beta difference density: 0.00003430132589 Gap [au]: 0.00111666 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 40 IS -170.0070940740276626 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 1.571 Wall time [min]: 0.199 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663339947850 CPU time [min]: 1.603 Wall time [min]: 0.203 RMS of [F,P]: 0.02750351300376 RMS of alpha difference density: 0.00002027183030 RMS of beta difference density: 0.00002998520295 Gap [au]: 0.00111376 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 41 IS -170.0070469199998229 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 1.617 Wall time [min]: 0.204 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663366629940 CPU time [min]: 1.642 Wall time [min]: 0.208 RMS of [F,P]: 0.02752478265989 RMS of alpha difference density: 0.00001102620179 RMS of beta difference density: 0.00002570775824 Gap [au]: 0.00111148 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 42 IS -170.0070153729042772 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 1.649 Wall time [min]: 0.209 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663385410740 CPU time [min]: 1.682 Wall time [min]: 0.212 RMS of [F,P]: 0.02753855087661 RMS of alpha difference density: 0.00000643836245 RMS of beta difference density: 0.00002170221129 Gap [au]: 0.00110970 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 43 IS -170.0069947046059156 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 1.693 Wall time [min]: 0.213 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663398574706 CPU time [min]: 1.721 Wall time [min]: 0.217 RMS of [F,P]: 0.02754723003307 RMS of alpha difference density: 0.00000530539698 RMS of beta difference density: 0.00001807144461 Gap [au]: 0.00110830 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 44 IS -170.0069814657165352 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 1.731 Wall time [min]: 0.218 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663407653265 CPU time [min]: 1.761 Wall time [min]: 0.222 RMS of [F,P]: 0.02755240066237 RMS of alpha difference density: 0.00000550891523 RMS of beta difference density: 0.00001489746191 Gap [au]: 0.00110721 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 45 IS -170.0069733864448835 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 1.772 Wall time [min]: 0.223 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663413877298 CPU time [min]: 1.801 Wall time [min]: 0.226 RMS of [F,P]: 0.02755528326335 RMS of alpha difference density: 0.00000565770490 RMS of beta difference density: 0.00001217027199 Gap [au]: 0.00110636 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 46 IS -170.0069687031951844 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 1.808 Wall time [min]: 0.227 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663418088436 CPU time [min]: 1.840 Wall time [min]: 0.231 RMS of [F,P]: 0.02755668079949 RMS of alpha difference density: 0.00000547170325 RMS of beta difference density: 0.00000987001893 Gap [au]: 0.00110571 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 47 IS -170.0069662496769638 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 1.847 Wall time [min]: 0.231 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663420916424 CPU time [min]: 1.880 Wall time [min]: 0.235 RMS of [F,P]: 0.02755716831019 RMS of alpha difference density: 0.00000517416809 RMS of beta difference density: 0.00000793467688 Gap [au]: 0.00110519 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 48 IS -170.0069651859021178 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 1.891 Wall time [min]: 0.236 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663422697351 CPU time [min]: 1.919 Wall time [min]: 0.240 RMS of [F,P]: 0.02755702561972 RMS of alpha difference density: 0.00000468815951 RMS of beta difference density: 0.00000634733230 Gap [au]: 0.00110479 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 49 IS -170.0069650985849421 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 1.931 Wall time [min]: 0.241 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423785387 CPU time [min]: 1.959 Wall time [min]: 0.245 RMS of [F,P]: 0.02755654441219 RMS of alpha difference density: 0.00000412785728 RMS of beta difference density: 0.00000505475339 Gap [au]: 0.00110448 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 50 IS -170.0069655559698276 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 1.968 Wall time [min]: 0.246 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424414201 CPU time [min]: 1.998 Wall time [min]: 0.249 RMS of [F,P]: 0.02755590178467 RMS of alpha difference density: 0.00000356257148 RMS of beta difference density: 0.00000400737878 Gap [au]: 0.00110424 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 51 IS -170.0069662928047762 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 2.009 Wall time [min]: 0.250 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424739362 CPU time [min]: 2.038 Wall time [min]: 0.254 RMS of [F,P]: 0.02755520370213 RMS of alpha difference density: 0.00000303630865 RMS of beta difference density: 0.00000316254174 Gap [au]: 0.00110405 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 52 IS -170.0069671480713396 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 2.047 Wall time [min]: 0.255 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424862202 CPU time [min]: 2.078 Wall time [min]: 0.259 RMS of [F,P]: 0.02755450773316 RMS of alpha difference density: 0.00000251456517 RMS of beta difference density: 0.00000249141022 Gap [au]: 0.00110391 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 53 IS -170.0069680316645702 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 2.086 Wall time [min]: 0.259 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424888235 CPU time [min]: 2.117 Wall time [min]: 0.263 RMS of [F,P]: 0.02755388065176 RMS of alpha difference density: 0.00000208231674 RMS of beta difference density: 0.00000195436005 Gap [au]: 0.00110381 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 54 IS -170.0069688408921706 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 2.125 Wall time [min]: 0.264 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424843457 CPU time [min]: 2.157 Wall time [min]: 0.267 RMS of [F,P]: 0.02755331844033 RMS of alpha difference density: 0.00000173679665 RMS of beta difference density: 0.00000152408836 Gap [au]: 0.00110372 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 55 IS -170.0069695768676752 [AU] ====================================================================== ITERATION STEP 56 CPU time [min]: 2.172 Wall time [min]: 0.269 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424740908 CPU time [min]: 2.196 Wall time [min]: 0.273 RMS of [F,P]: 0.02755280810149 RMS of alpha difference density: 0.00000137274734 RMS of beta difference density: 0.00000119491540 Gap [au]: 0.00110366 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 56 IS -170.0069702544916481 [AU] ====================================================================== ITERATION STEP 57 CPU time [min]: 2.207 Wall time [min]: 0.274 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424655706 CPU time [min]: 2.236 Wall time [min]: 0.277 RMS of [F,P]: 0.02755240079315 RMS of alpha difference density: 0.00000121928524 RMS of beta difference density: 0.00000091323329 Gap [au]: 0.00110360 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 57 IS -170.0069707958793401 [AU] ====================================================================== ITERATION STEP 58 CPU time [min]: 2.243 Wall time [min]: 0.278 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424486692 CPU time [min]: 2.275 Wall time [min]: 0.282 RMS of [F,P]: 0.02755198185059 RMS of alpha difference density: 0.00000094997420 RMS of beta difference density: 0.00000071504911 Gap [au]: 0.00110356 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 58 IS -170.0069713652326300 [AU] ====================================================================== ITERATION STEP 59 CPU time [min]: 2.290 Wall time [min]: 0.283 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424358803 CPU time [min]: 2.315 Wall time [min]: 0.287 RMS of [F,P]: 0.02755165699363 RMS of alpha difference density: 0.00000072255225 RMS of beta difference density: 0.00000055895235 Gap [au]: 0.00110354 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 59 IS -170.0069718063625999 [AU] ====================================================================== ITERATION STEP 60 CPU time [min]: 2.325 Wall time [min]: 0.288 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424272090 CPU time [min]: 2.354 Wall time [min]: 0.291 RMS of [F,P]: 0.02755141571916 RMS of alpha difference density: 0.00000058823697 RMS of beta difference density: 0.00000043018783 Gap [au]: 0.00110352 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 60 IS -170.0069721328117112 [AU] ====================================================================== ITERATION STEP 61 CPU time [min]: 2.363 Wall time [min]: 0.292 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424185617 CPU time [min]: 2.394 Wall time [min]: 0.296 RMS of [F,P]: 0.02755120972005 RMS of alpha difference density: 0.00000049126050 RMS of beta difference density: 0.00000032831885 Gap [au]: 0.00110350 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 61 IS -170.0069724134022522 [AU] ====================================================================== ITERATION STEP 62 CPU time [min]: 2.401 Wall time [min]: 0.297 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424094162 CPU time [min]: 2.434 Wall time [min]: 0.300 RMS of [F,P]: 0.02755102580344 RMS of alpha difference density: 0.00000032021394 RMS of beta difference density: 0.00000026093605 Gap [au]: 0.00110350 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 62 IS -170.0069726660939864 [AU] ====================================================================== ITERATION STEP 63 CPU time [min]: 2.443 Wall time [min]: 0.301 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663424065141 CPU time [min]: 2.473 Wall time [min]: 0.305 RMS of [F,P]: 0.02755092430350 RMS of alpha difference density: 0.00000031952510 RMS of beta difference density: 0.00000019120805 Gap [au]: 0.00110348 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 63 IS -170.0069728025083577 [AU] ====================================================================== ITERATION STEP 64 CPU time [min]: 2.482 Wall time [min]: 0.306 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423991493 CPU time [min]: 2.513 Wall time [min]: 0.309 RMS of [F,P]: 0.02755079609623 RMS of alpha difference density: 0.00000025676589 RMS of beta difference density: 0.00000014696858 Gap [au]: 0.00110347 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 64 IS -170.0069729801585936 [AU] ====================================================================== ITERATION STEP 65 CPU time [min]: 2.520 Wall time [min]: 0.310 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423928300 CPU time [min]: 2.552 Wall time [min]: 0.314 RMS of [F,P]: 0.02755069039617 RMS of alpha difference density: 0.00000016838292 RMS of beta difference density: 0.00000011692644 Gap [au]: 0.00110347 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 65 IS -170.0069731269595650 [AU] ====================================================================== ITERATION STEP 66 CPU time [min]: 2.559 Wall time [min]: 0.314 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423900440 CPU time [min]: 2.592 Wall time [min]: 0.318 RMS of [F,P]: 0.02755062907423 RMS of alpha difference density: 0.00000018576914 RMS of beta difference density: 0.00000008128701 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 66 IS -170.0069732108847234 [AU] ====================================================================== ITERATION STEP 67 CPU time [min]: 2.602 Wall time [min]: 0.319 Calculating the exchange-correlation matrix... Exchange-correlation energy [au]: -16.663423838956 CPU time [min]: 2.631 Wall time [min]: 0.323 RMS of [F,P]: 0.02755054337144 RMS of alpha difference density: 0.00000006774816 RMS of beta difference density: 0.00000007267946 Gap [au]: 0.00110346 ALPHA OCC: 5 2 2 0 BETA OCC: 5 2 1 0 ***KOHN-SHAM ENERGY IN STEP 67 IS -170.0069733315564804 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 5 2 2 0 FINAL BETA OCC: 5 2 1 0 ***FINAL KOHN-SHAM ENERGY: -170.0069733315564804 [AU] Expectation value of S^2: 0.7537 Average multiplicity: 2.0037 Calculating reference energy with Kohn-Sham orbitals... Reference energy: -171.7800218531754126 [AU] Printing Fock-matrix built from KS orbitals for CCSD(T) calculation. CPU time [min]: 2.666 Wall time [min]: 0.326 Calculating rSE correction... rSE correction: -0.0159301279564864 [AU] CPU time [min]: 2.666 Wall time [min]: 0.326 ************************ 2021-11-25 15:07:18 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Thu Nov 25 15:07:18 CST 2021 Allocated memory: 100000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 10 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 10 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 10 1 integral transformation ======================================== Thu Nov 25 15:07:19 CST 2021 ovirt terminated normally ************************ 2021-11-25 15:07:19 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 33 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 3.5106E+04 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 0.7 Number of intermediates: 48 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 0.0 ************************ 2021-11-25 15:07:21 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 20 Number of alpha electrons: 9 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 3 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 11 Number of 2 -fold excitations: 51 Total number of configurations: 63 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.2 ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 51 Number of 3 -fold excitations: 51 Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.9171 0.9171 Integer: 1.1606 Total: 2.0777 2.0777 ************************ 2021-11-25 15:07:21 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPU cores: 12 Allocation of 0.9 Mbytes of memory... Number of spinorbitals: 20 Number of alpha electrons: 9 Number of beta electrons: 8 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 3 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 11 Number of 2-fold excitations: 51 Total number of determinants: 63 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.2 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.38690867 CPU time [min]: 0.050 Wall time [min]: 0.005 Iteration 1 CC energy: -171.85731068 Energy decrease: 0.07728882 ====================================================================== Norm of residual vector: 0.10805616 CPU time [min]: 0.053 Wall time [min]: 0.005 Iteration 2 CC energy: -171.87253435 Energy decrease: 0.01522368 ====================================================================== Norm of residual vector: 0.04618696 CPU time [min]: 0.054 Wall time [min]: 0.005 Iteration 3 CC energy: -171.87902887 Energy decrease: 0.00649452 ====================================================================== Norm of residual vector: 0.02184119 CPU time [min]: 0.058 Wall time [min]: 0.005 Iteration 4 CC energy: -171.88190564 Energy decrease: 0.00287676 ====================================================================== Norm of residual vector: 0.00581388 CPU time [min]: 0.060 Wall time [min]: 0.006 Iteration 5 CC energy: -171.88252326 Energy decrease: 0.00061762 ====================================================================== Norm of residual vector: 0.00222937 CPU time [min]: 0.061 Wall time [min]: 0.006 Iteration 6 CC energy: -171.88241481 Energy decrease: 0.00010845 ====================================================================== Norm of residual vector: 0.00087120 CPU time [min]: 0.064 Wall time [min]: 0.006 Iteration 7 CC energy: -171.88246889 Energy decrease: 0.00005408 ====================================================================== Norm of residual vector: 0.00039341 CPU time [min]: 0.066 Wall time [min]: 0.006 Iteration 8 CC energy: -171.88243916 Energy decrease: 0.00002973 ====================================================================== Norm of residual vector: 0.00015110 CPU time [min]: 0.068 Wall time [min]: 0.006 Iteration 9 CC energy: -171.88246566 Energy decrease: 0.00002649 ====================================================================== Norm of residual vector: 0.00005752 CPU time [min]: 0.071 Wall time [min]: 0.006 Iteration 10 CC energy: -171.88245528 Energy decrease: 0.00001037 ====================================================================== Norm of residual vector: 0.00001672 CPU time [min]: 0.072 Wall time [min]: 0.007 Iteration 11 CC energy: -171.88246060 Energy decrease: 0.00000532 ====================================================================== Norm of residual vector: 0.00000590 CPU time [min]: 0.074 Wall time [min]: 0.007 Iteration 12 CC energy: -171.88245953 Energy decrease: 0.00000107 ====================================================================== Norm of residual vector: 0.00000172 CPU time [min]: 0.080 Wall time [min]: 0.007 Iteration 13 CC energy: -171.88245900 Energy decrease: 0.00000053 ====================================================================== Norm of residual vector: 0.00000047 CPU time [min]: 0.082 Wall time [min]: 0.007 Iteration 14 CC energy: -171.88245906 Energy decrease: 0.00000006 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -171.882459064107 Total MP2 energy [au]: -171.857310675538 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 51 CPU time [min]: 0.082 Wall time [min]: 0.007 ====================================================================== Number of 3-fold excitations: 51 CPU time [min]: 0.082 Wall time [min]: 0.007 Total CCSD[T] energy [au]: -171.885100003412 Total CCSD(T) energy [au]: -171.885117224688 ************************ 2021-11-25 15:07:22 ************************* Normal termination of mrcc. **********************************************************************