********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2017-03-22 17:50:56 ************************* Executing minp... Reading input from MINP... Input file: iface=Molpro calc=CCSD(T) mem=8GB cctol=8 ovirt=OVOS ovosnorb=50.0 refdet=vector 2 2 2 2 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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= basopt=off 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=50 ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grtol=10 hamilton=dc iface=molpro intalg=auto itol=12 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=8gb molden=on 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= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=ovos ovosnorb=50.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=vector rest=0 rgrid=log3 rohftype=semicanonical scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=12 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-03-22 17:50:57 ************************* 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: 34 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: 4.6405E+10 Probable CPU time per iteration step (hours): 0.46 Required memory (Mbytes): 6019.9 Number of intermediates: 49 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 252.9 ************************ 2017-03-22 17:50:57 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of4096.0 Mbytes of memory... Number of spinorbitals: 180 Number of alpha electrons: 8 Number of beta electrons: 8 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 416 Number of 2 -fold excitations: 158832 Total number of configurations: 159249 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 193.1 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 1238080 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 15285408 Number of 3 -fold excitations: 33046976 Memory requirements /Mbyte/: Minimal Optimal Real*8: 155.7380 560.6618 Integer: 0.7971 Total: 156.5352 561.4589 ************************ 2017-03-22 17:50:57 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPUs: 8 Allocation of 560.7 Mbytes of memory... Number of spinorbitals: 180 Number of alpha electrons: 8 Number of beta electrons: 8 Spin multiplicity: 1 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 416 Number of 2-fold excitations: 158832 Total number of determinants: 159249 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 193.1 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -1052.749728290592 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.41305855 CPU time [min]: 0.709 Wall time [min]: 0.166 Iteration 1 CC energy: -1053.23890024 Energy decrease: 0.48917195 ====================================================================== Norm of residual vector: 0.19518476 CPU time [min]: 1.283 Wall time [min]: 0.267 Iteration 2 CC energy: -1053.24430806 Energy decrease: 0.00540782 ====================================================================== Norm of residual vector: 0.04423857 CPU time [min]: 1.828 Wall time [min]: 0.366 Iteration 3 CC energy: -1053.25357860 Energy decrease: 0.00927054 ====================================================================== Norm of residual vector: 0.01079260 CPU time [min]: 2.411 Wall time [min]: 0.468 Iteration 4 CC energy: -1053.25491877 Energy decrease: 0.00134016 ====================================================================== Norm of residual vector: 0.00317845 CPU time [min]: 2.995 Wall time [min]: 0.570 Iteration 5 CC energy: -1053.25485491 Energy decrease: 0.00006386 ====================================================================== Norm of residual vector: 0.00105914 CPU time [min]: 3.576 Wall time [min]: 0.672 Iteration 6 CC energy: -1053.25480215 Energy decrease: 0.00005276 ====================================================================== Norm of residual vector: 0.00028257 CPU time [min]: 4.182 Wall time [min]: 0.775 Iteration 7 CC energy: -1053.25480368 Energy decrease: 0.00000154 ====================================================================== Norm of residual vector: 0.00009133 CPU time [min]: 4.766 Wall time [min]: 0.875 Iteration 8 CC energy: -1053.25480225 Energy decrease: 0.00000144 ====================================================================== Norm of residual vector: 0.00003234 CPU time [min]: 5.315 Wall time [min]: 0.973 Iteration 9 CC energy: -1053.25480278 Energy decrease: 0.00000053 ====================================================================== Norm of residual vector: 0.00001317 CPU time [min]: 5.896 Wall time [min]: 1.076 Iteration 10 CC energy: -1053.25480315 Energy decrease: 0.00000037 ====================================================================== Norm of residual vector: 0.00000530 CPU time [min]: 6.456 Wall time [min]: 1.180 Iteration 11 CC energy: -1053.25480292 Energy decrease: 0.00000023 ====================================================================== Norm of residual vector: 0.00000151 CPU time [min]: 7.017 Wall time [min]: 1.280 Iteration 12 CC energy: -1053.25480289 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000044 CPU time [min]: 7.579 Wall time [min]: 1.383 Iteration 13 CC energy: -1053.25480291 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000011 CPU time [min]: 8.142 Wall time [min]: 1.484 Iteration 14 CC energy: -1053.25480291 Energy decrease: 3.4083E-09 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 8.717 Wall time [min]: 1.585 Iteration 15 CC energy: -1053.25480291 Energy decrease: 1.5987E-09 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 9.271 Wall time [min]: 1.684 Iteration 16 CC energy: -1053.25480291 Energy decrease: 4.1973E-10 ====================================================================== Iteration has converged in 16 steps. Final results: Total CCSD energy [au]: -1053.254802908855 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 1238080 CPU time [min]: 9.531 Wall time [min]: 1.717 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 15285408 CPU time [min]: 10.733 Wall time [min]: 1.870 ====================================================================== Number of 3-fold excitations: 33046976 CPU time [min]: 10.733 Wall time [min]: 1.870 Total CCSD[T] energy [au]: -1053.276817882527 Total CCSD(T) energy [au]: -1053.276615516444 ************************ 2017-03-22 17:52:50 ************************* Normal termination of mrcc. **********************************************************************