********************************************************************** 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 ************************ 2020-05-19 01:24:54 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=30000MB symm=0 dens=1 nstate=1 refdet=vector 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis= basis_sm=none 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 ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=1 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off 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=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=dirac intalg=auto itol=12 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=30000mb molden=on mpitasks=1 mulmet=0 mult= 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=mulli pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=vector rest=0 rgrid=log3 rohfcore=semicanonical rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm=0 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 ************************ 2020-05-19 01:24:54 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 6.0793E+09 Probable CPU time per iteration step (hours): 0.06 Required memory (Mbytes): 51716.2 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 2035.2 ************************ 2020-05-19 01:24:54 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 292 Number of alpha electrons: 11 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 5.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1485 Number of 2 -fold excitations: 497475 Total number of configurations: 498961 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1166.1 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 13992.7440 13992.7440 Integer: 1.0109 Total: 13993.7549 13993.7549 ************************ 2020-05-19 01:24:54 ************************* Executing mrcc... ********************************************************************** CCSD analytic gradient calculation OpenMP parallel version is running. Number of CPU cores: 6 Allocation of13992.7 Mbytes of memory... Number of spinors: 146 Number of electrons: 11 Spin multiplicity: 2 z-component of spin: 5.5 Spatial symmetry is not used. Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 1485 Number of 2-fold excitations: 497475 Total number of determinants: 498961 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1166.1 Reading integral list from files MRCONEE and MDCINT... Sorting integrals... Energy of reference determinant [au]: -5593.018709587485 Reading property integrals from file MDPROP... Length of property integral file (Mbytes): 2553.6 Property value for ref. det., XDIPLEN: 0.000000000000 Sorting integrals... Property value for ref. det., YDIPLEN: 0.000000000000 Sorting integrals... Property value for ref. det., ZDIPLEN: 0.000000000071 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.44344921 CPU time [min]: 1.358 Wall time [min]: 0.790 Iteration 1 CC energy: -5593.34975313 Energy decrease: 0.33104354 ====================================================================== Norm of residual vector: 0.16119627 CPU time [min]: 2.438 Wall time [min]: 1.266 Iteration 2 CC energy: -5593.32639215 Energy decrease: 0.02336098 ====================================================================== Norm of residual vector: 0.02815078 CPU time [min]: 3.517 Wall time [min]: 1.739 Iteration 3 CC energy: -5593.32904487 Energy decrease: 0.00265272 ====================================================================== Norm of residual vector: 0.00537811 CPU time [min]: 4.636 Wall time [min]: 2.225 Iteration 4 CC energy: -5593.32907044 Energy decrease: 0.00002557 ====================================================================== Norm of residual vector: 0.00116442 CPU time [min]: 5.733 Wall time [min]: 2.700 Iteration 5 CC energy: -5593.32904530 Energy decrease: 0.00002515 ====================================================================== Norm of residual vector: 0.00021927 CPU time [min]: 6.837 Wall time [min]: 3.172 Iteration 6 CC energy: -5593.32902267 Energy decrease: 0.00002262 ====================================================================== Norm of residual vector: 0.00004038 CPU time [min]: 7.965 Wall time [min]: 3.652 Iteration 7 CC energy: -5593.32902358 Energy decrease: 0.00000091 ====================================================================== Norm of residual vector: 0.00000925 CPU time [min]: 9.082 Wall time [min]: 4.135 Iteration 8 CC energy: -5593.32902393 Energy decrease: 0.00000035 ====================================================================== Norm of residual vector: 0.00000205 CPU time [min]: 10.172 Wall time [min]: 4.615 Iteration 9 CC energy: -5593.32902391 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000037 CPU time [min]: 11.271 Wall time [min]: 5.090 Iteration 10 CC energy: -5593.32902391 Energy decrease: 2.5448E-09 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 12.383 Wall time [min]: 5.573 Iteration 11 CC energy: -5593.32902391 Energy decrease: 2.2701E-09 ====================================================================== Norm of residual vector: 0.00000004 CPU time [min]: 13.493 Wall time [min]: 6.051 Iteration 12 CC energy: -5593.32902391 Energy decrease: 8.4310E-10 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 14.608 Wall time [min]: 6.532 Iteration 13 CC energy: -5593.32902391 Energy decrease: 3.9108E-11 ====================================================================== Norm of residual vector: 3.8589E-09 CPU time [min]: 15.669 Wall time [min]: 7.002 Iteration 14 CC energy: -5593.32902391 Energy decrease: 9.0949E-11 ====================================================================== Iteration has converged in 14 steps. Final results: Total CCSD energy [au]: -5593.329023913046 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.39188889 CPU time [min]: 16.826 Wall time [min]: 7.463 Iteration 1 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.41345137 CPU time [min]: 19.307 Wall time [min]: 8.175 Iteration 2 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.41437322 CPU time [min]: 21.856 Wall time [min]: 8.903 Iteration 3 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.02358183 CPU time [min]: 24.462 Wall time [min]: 9.632 Iteration 4 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00526484 CPU time [min]: 27.023 Wall time [min]: 10.355 Iteration 5 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00072851 CPU time [min]: 29.637 Wall time [min]: 11.090 Iteration 6 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00011518 CPU time [min]: 32.144 Wall time [min]: 11.813 Iteration 7 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00001503 CPU time [min]: 34.737 Wall time [min]: 12.544 Iteration 8 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000236 CPU time [min]: 37.330 Wall time [min]: 13.266 Iteration 9 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000060 CPU time [min]: 39.906 Wall time [min]: 13.986 Iteration 10 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000012 CPU time [min]: 42.421 Wall time [min]: 14.713 Iteration 11 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 44.957 Wall time [min]: 15.435 Iteration 12 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 4.8161E-09 CPU time [min]: 47.526 Wall time [min]: 16.160 Iteration 13 CI energy: -5593.32902391 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 13 steps. Final results: Total CCSD energy [au]: -5593.329023913046 Calculating reduced density-matrix for root 1... Components of PLEN [au]: x= -0.00000000 y= -0.00000000 z= -0.00000000 Total energy from RDM [au]: -5593.329023852058 ************************ 2020-05-19 02:31:55 ************************* Normal termination of mrcc. **********************************************************************