********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-06-25 13:55:31 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=8GB symm=0 refdet=vector 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 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 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 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 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 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-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=8gb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard 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=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-06-25 13:55:32 ************************* 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... Number of floating-point operations per iteration step: 4.1299E+10 Probable CPU time per iteration step (hours): 0.41 Required memory (Mbytes): 1414854.1 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 42965.6 ************************ 2020-06-25 13:56:14 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of4096.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 21428.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 46665.3334 91834.3522 Integer: 4.8889 Total: 46670.2223 91839.2411 ************************ 2020-06-25 13:56:15 ************************* Executing goldstone... Generation of MRCC 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... Number of restricted diagrams in T^1 equations: 28 Number of restricted diagrams in T^2 equations: 106 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 1.0710E+10 Probable CPU time per iteration step (hours): 0.11 Required memory (Mbytes): 1414854.1 Number of intermediates: 110 Number of intermediates to be stored: 62 Length of intermediate file (Mbytes): 42962.1 ************************ 2020-06-25 13:56:16 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of4096.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 42719.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 6749.2308 87606.7459 Integer: 5.0991 Total: 6754.3300 87611.8450 ************************ 2020-06-25 13:56:16 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 10 Allocation of 8186.9 Mbytes of memory... Number of spinors: 326 Number of electrons: 5 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 1605 Number of 2-fold excitations: 513600 Total number of determinants: 515206 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 42719.2 Reading integral list from files MRCONEE and MDCINT... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 11 ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-06-25 14:05:56 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=12GB symm=0 refdet=vector 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 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 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 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 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 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-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=12gb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard 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=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-06-25 14:05:57 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 4.1299E+10 Probable CPU time per iteration step (hours): 0.41 Required memory (Mbytes): 1414854.1 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 42965.6 ************************ 2020-06-25 14:05:58 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of6144.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 21428.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 46665.3334 91834.3522 Integer: 4.8889 Total: 46670.2223 91839.2411 ************************ 2020-06-25 14:05:58 ************************* Executing goldstone... Generation of MRCC 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... Number of restricted diagrams in T^1 equations: 28 Number of restricted diagrams in T^2 equations: 106 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 1.0710E+10 Probable CPU time per iteration step (hours): 0.11 Required memory (Mbytes): 1414854.1 Number of intermediates: 110 Number of intermediates to be stored: 62 Length of intermediate file (Mbytes): 42962.1 ************************ 2020-06-25 14:05:59 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of6144.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 42719.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 6749.2308 87606.7459 Integer: 5.0991 Total: 6754.3300 87611.8450 ************************ 2020-06-25 14:05:59 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 10 Allocation of12282.9 Mbytes of memory... Number of spinors: 326 Number of electrons: 5 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 1605 Number of 2-fold excitations: 513600 Total number of determinants: 515206 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 42719.2 Reading integral list from files MRCONEE and MDCINT... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 8 Sorting integrals... Reading integral list: cycle 2 of 8 Sorting integrals... Reading integral list: cycle 3 of 8 Sorting integrals... Reading integral list: cycle 4 of 8 ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-06-25 18:18:35 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=12GB symm=0 refdet=vector 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 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 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 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 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 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-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=12gb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard 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=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-06-25 18:18:35 ************************* 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... Number of floating-point operations per iteration step: 4.1299E+10 Probable CPU time per iteration step (hours): 0.41 Required memory (Mbytes): 1414854.1 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 42965.6 ************************ 2020-06-25 18:18:36 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of6144.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 21428.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 46665.3334 91834.3522 Integer: 4.8889 Total: 46670.2223 91839.2411 ************************ 2020-06-25 18:18:36 ************************* Executing goldstone... Generation of MRCC 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... Number of restricted diagrams in T^1 equations: 28 Number of restricted diagrams in T^2 equations: 106 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 1.0710E+10 Probable CPU time per iteration step (hours): 0.11 Required memory (Mbytes): 1414854.1 Number of intermediates: 110 Number of intermediates to be stored: 62 Length of intermediate file (Mbytes): 42962.1 ************************ 2020-06-25 18:18:36 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of6144.0 Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 42719.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 6749.2308 87606.7459 Integer: 5.0991 Total: 6754.3300 87611.8450 ************************ 2020-06-25 18:18:37 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 10 Allocation of12282.9 Mbytes of memory... Number of spinors: 326 Number of electrons: 5 Number of active particles: 324 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 1605 Number of 2-fold excitations: 513600 Total number of determinants: 515206 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 42719.2 Reading integral list from files MRCONEE and MDCINT... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 8 ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, and Gyula Samu Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu ************************ 2020-06-25 18:22:14 ************************* Executing minp... Reading input from MINP... Input file: iface=dirac calc=CCSD mem=80GB symm=0 refdet=vector 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 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 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 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 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 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-LD0302 basis= basopt=off bpcompo=0.985 bpcompv=0.98 calc=ccsd ccprog=mrcc cctol=6 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen 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 epert=none eps=0.975 excrad=1e30 excrad_fin=1e30 freq=0.0 gauss=spher geom=zmat gopt=off ghost=none gtol=7 hamilton=dc iface=dirac intalg=auto itol=10 lcorthr=loose lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off maxact=off maxex=0 bfbasis=none mem=80gb molden=on mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe nchol=auto nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 opttol=1e-6 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 popul=off qmmm=off refdet=vector rest=0 rgrid=gc rohftype=standard 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=10 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=6 spairtol=1e-4 steptol=1e-4 symm=0 talg=occ test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-06-25 18:22:14 ************************* 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... Number of floating-point operations per iteration step: 4.1299E+10 Probable CPU time per iteration step (hours): 0.41 Required memory (Mbytes): 1414854.1 Number of intermediates: 43 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 42965.6 ************************ 2020-06-25 18:22:15 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 652 Number of alpha electrons: 5 Number of beta electrons: 0 Spin multiplicity: 2 z-component of spin: 2.5 Spatial symmetry is not used. Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 1605 Number of 2 -fold excitations: 513600 Total number of configurations: 515206 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 21428.3 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 46665.3334 91834.3522 Integer: 4.8889 Total: 46670.2223 91839.2411 ************************ 2020-06-25 18:22:15 ************************* Executing mrcc... ********************************************************************** CCSD calculation OpenMP parallel version is running. Number of CPUs: 10 Allocation of81915.1 Mbytes of memory... Request for 10736777956 words of memory failed. Fatal error in mrcc. Program will stop. ************************ 2020-06-25 18:22:15 ************************* Error at the termination of mrcc. **********************************************************************